Entering Gaussian System, Link 0=g09 Input=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DPP_Hbond/flat/DPP_hbond_hbond_flat.com Output=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DPP_Hbond/flat/DPP_hbond_hbond_flat.log Initial command: /opt/Gaussian/g09/l1.exe "/tmp/Gau-26487.inp" -scrdir="/tmp/" Entering Link 1 = /opt/Gaussian/g09/l1.exe PID= 26488. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 29-Jan-2016 ****************************************** --------------------- #n B3LYP/6-31G(d) Opt --------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- DPP monomer h-bond, h-bond second attempt ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.80387 0.21583 0.1376 C 0.46928 0.49455 -0.15084 C -0.32424 -0.65843 0.09551 N 1.86574 -1.12805 0.51232 O 0.36321 -2.87564 0.90621 C 3.02337 -1.99282 0.75809 C 3.34236 -3.03419 -0.34464 H 2.78487 -2.52428 1.68324 H 3.90158 -1.37533 0.95516 C 4.62268 -3.84005 -0.0845 H 5.50923 -3.19487 -0.08338 H 4.76417 -4.5877 -0.87362 H 4.58887 -4.36679 0.87458 C 3.3608 -2.42416 -1.75432 H 2.49358 -3.73414 -0.29715 H 4.21327 -1.74736 -1.88291 H 2.45247 -1.85205 -1.96285 H 3.45454 -3.21757 -2.50519 C -0.40819 1.56669 -0.56001 N -1.7204 0.98884 -0.5078 C -1.6716 -0.35223 -0.12052 O -0.23049 2.75566 -0.81743 C -2.84773 1.8425 -0.88465 C -3.2542 2.86896 0.19517 H -2.52967 2.38802 -1.77877 H -3.69503 1.21864 -1.17206 C -4.36191 3.77191 -0.36618 H -4.04754 4.26606 -1.29305 H -4.62855 4.55281 0.35462 H -5.27205 3.19676 -0.58225 C -3.67649 2.22301 1.52028 H -2.36814 3.48865 0.37841 H -4.58704 1.62305 1.40344 H -3.88145 2.99447 2.27166 H -2.8929 1.57145 1.92225 C -2.77933 -1.27079 0.01739 C -2.64538 -2.59266 0.42312 S -4.47664 -0.9292 -0.3227 C -4.94288 -2.54278 0.07963 C -3.86872 -3.3045 0.45834 H -1.68114 -3.01809 0.68311 H -3.94798 -4.3447 0.75412 C 2.90589 1.14272 0.00916 C 2.76904 2.48767 -0.30216 C 3.99046 3.2052 -0.26549 H 1.80324 2.93295 -0.51407 C 5.05954 2.42444 0.08762 H 4.07136 4.26304 -0.48948 S 4.59229 0.78535 0.37527 H 6.09746 2.71131 0.19337 C 0.55391 -1.71534 0.54585 H -5.98407 -2.83017 0.01482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 estimate D2E/DX2 ! ! R2 R(1,4) 1.3965 estimate D2E/DX2 ! ! R3 R(1,43) 1.4457 estimate D2E/DX2 ! ! R4 R(2,3) 1.4212 estimate D2E/DX2 ! ! R5 R(2,19) 1.4446 estimate D2E/DX2 ! ! R6 R(3,21) 1.3985 estimate D2E/DX2 ! ! R7 R(3,51) 1.446 estimate D2E/DX2 ! ! R8 R(4,6) 1.4657 estimate D2E/DX2 ! ! R9 R(4,51) 1.4377 estimate D2E/DX2 ! ! R10 R(5,51) 1.2298 estimate D2E/DX2 ! ! R11 R(6,7) 1.5499 estimate D2E/DX2 ! ! R12 R(6,8) 1.0933 estimate D2E/DX2 ! ! R13 R(6,9) 1.0915 estimate D2E/DX2 ! ! R14 R(7,10) 1.535 estimate D2E/DX2 ! ! R15 R(7,14) 1.5361 estimate D2E/DX2 ! ! R16 R(7,15) 1.1012 estimate D2E/DX2 ! ! R17 R(10,11) 1.0965 estimate D2E/DX2 ! ! R18 R(10,12) 1.0962 estimate D2E/DX2 ! ! R19 R(10,13) 1.0947 estimate D2E/DX2 ! ! R20 R(14,16) 1.096 estimate D2E/DX2 ! ! R21 R(14,17) 1.0936 estimate D2E/DX2 ! ! R22 R(14,18) 1.0964 estimate D2E/DX2 ! ! R23 R(19,20) 1.4348 estimate D2E/DX2 ! ! R24 R(19,22) 1.2294 estimate D2E/DX2 ! ! R25 R(20,21) 1.3967 estimate D2E/DX2 ! ! R26 R(20,23) 1.4634 estimate D2E/DX2 ! ! R27 R(21,36) 1.4456 estimate D2E/DX2 ! ! R28 R(23,24) 1.5443 estimate D2E/DX2 ! ! R29 R(23,25) 1.0946 estimate D2E/DX2 ! ! R30 R(23,26) 1.0907 estimate D2E/DX2 ! ! R31 R(24,27) 1.5354 estimate D2E/DX2 ! ! R32 R(24,31) 1.5335 estimate D2E/DX2 ! ! R33 R(24,32) 1.0967 estimate D2E/DX2 ! ! R34 R(27,28) 1.0964 estimate D2E/DX2 ! ! R35 R(27,29) 1.0956 estimate D2E/DX2 ! ! R36 R(27,30) 1.0981 estimate D2E/DX2 ! ! R37 R(31,33) 1.0967 estimate D2E/DX2 ! ! R38 R(31,34) 1.0962 estimate D2E/DX2 ! ! R39 R(31,35) 1.0955 estimate D2E/DX2 ! ! R40 R(36,37) 1.3892 estimate D2E/DX2 ! ! R41 R(36,38) 1.7644 estimate D2E/DX2 ! ! R42 R(37,40) 1.4158 estimate D2E/DX2 ! ! R43 R(37,41) 1.0855 estimate D2E/DX2 ! ! R44 R(38,39) 1.7271 estimate D2E/DX2 ! ! R45 R(39,40) 1.3702 estimate D2E/DX2 ! ! R46 R(39,52) 1.0821 estimate D2E/DX2 ! ! R47 R(40,42) 1.0843 estimate D2E/DX2 ! ! R48 R(43,44) 1.3873 estimate D2E/DX2 ! ! R49 R(43,49) 1.7623 estimate D2E/DX2 ! ! R50 R(44,45) 1.4171 estimate D2E/DX2 ! ! R51 R(44,46) 1.0844 estimate D2E/DX2 ! ! R52 R(45,47) 1.3701 estimate D2E/DX2 ! ! R53 R(45,48) 1.0843 estimate D2E/DX2 ! ! R54 R(47,49) 1.7285 estimate D2E/DX2 ! ! R55 R(47,50) 1.082 estimate D2E/DX2 ! ! A1 A(2,1,4) 106.8839 estimate D2E/DX2 ! ! A2 A(2,1,43) 125.6895 estimate D2E/DX2 ! ! A3 A(4,1,43) 127.3756 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.6692 estimate D2E/DX2 ! ! A5 A(1,2,19) 142.0711 estimate D2E/DX2 ! ! A6 A(3,2,19) 108.1835 estimate D2E/DX2 ! ! A7 A(2,3,21) 109.4835 estimate D2E/DX2 ! ! A8 A(2,3,51) 107.9316 estimate D2E/DX2 ! ! A9 A(21,3,51) 142.4863 estimate D2E/DX2 ! ! A10 A(1,4,6) 130.3715 estimate D2E/DX2 ! ! A11 A(1,4,51) 111.0348 estimate D2E/DX2 ! ! A12 A(6,4,51) 118.4077 estimate D2E/DX2 ! ! A13 A(4,6,7) 116.0827 estimate D2E/DX2 ! ! A14 A(4,6,8) 104.8565 estimate D2E/DX2 ! ! A15 A(4,6,9) 109.3878 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.6842 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0584 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.3219 estimate D2E/DX2 ! ! A19 A(6,7,10) 113.8169 estimate D2E/DX2 ! ! A20 A(6,7,14) 112.8654 estimate D2E/DX2 ! ! A21 A(6,7,15) 103.754 estimate D2E/DX2 ! ! A22 A(10,7,14) 110.7315 estimate D2E/DX2 ! ! A23 A(10,7,15) 107.5705 estimate D2E/DX2 ! ! A24 A(14,7,15) 107.5334 estimate D2E/DX2 ! ! A25 A(7,10,11) 111.4475 estimate D2E/DX2 ! ! A26 A(7,10,12) 110.1032 estimate D2E/DX2 ! ! A27 A(7,10,13) 112.0438 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.3186 estimate D2E/DX2 ! ! A29 A(11,10,13) 107.8907 estimate D2E/DX2 ! ! A30 A(12,10,13) 107.8475 estimate D2E/DX2 ! ! A31 A(7,14,16) 111.2373 estimate D2E/DX2 ! ! A32 A(7,14,17) 111.8872 estimate D2E/DX2 ! ! A33 A(7,14,18) 110.0068 estimate D2E/DX2 ! ! A34 A(16,14,17) 107.494 estimate D2E/DX2 ! ! A35 A(16,14,18) 107.4576 estimate D2E/DX2 ! ! A36 A(17,14,18) 108.6032 estimate D2E/DX2 ! ! A37 A(2,19,20) 104.2595 estimate D2E/DX2 ! ! A38 A(2,19,22) 133.5721 estimate D2E/DX2 ! ! A39 A(20,19,22) 121.9585 estimate D2E/DX2 ! ! A40 A(19,20,21) 111.3974 estimate D2E/DX2 ! ! A41 A(19,20,23) 117.4022 estimate D2E/DX2 ! ! A42 A(21,20,23) 131.1781 estimate D2E/DX2 ! ! A43 A(3,21,20) 106.6615 estimate D2E/DX2 ! ! A44 A(3,21,36) 125.7599 estimate D2E/DX2 ! ! A45 A(20,21,36) 127.5723 estimate D2E/DX2 ! ! A46 A(20,23,24) 114.2317 estimate D2E/DX2 ! ! A47 A(20,23,25) 106.0938 estimate D2E/DX2 ! ! A48 A(20,23,26) 109.4275 estimate D2E/DX2 ! ! A49 A(24,23,25) 108.4443 estimate D2E/DX2 ! ! A50 A(24,23,26) 111.0982 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.1883 estimate D2E/DX2 ! ! A52 A(23,24,27) 108.974 estimate D2E/DX2 ! ! A53 A(23,24,31) 113.3734 estimate D2E/DX2 ! ! A54 A(23,24,32) 106.2465 estimate D2E/DX2 ! ! A55 A(27,24,31) 111.4063 estimate D2E/DX2 ! ! A56 A(27,24,32) 108.1598 estimate D2E/DX2 ! ! A57 A(31,24,32) 108.4292 estimate D2E/DX2 ! ! A58 A(24,27,28) 111.547 estimate D2E/DX2 ! ! A59 A(24,27,29) 110.7442 estimate D2E/DX2 ! ! A60 A(24,27,30) 111.2151 estimate D2E/DX2 ! ! A61 A(28,27,29) 107.7402 estimate D2E/DX2 ! ! A62 A(28,27,30) 107.9008 estimate D2E/DX2 ! ! A63 A(29,27,30) 107.5203 estimate D2E/DX2 ! ! A64 A(24,31,33) 111.5322 estimate D2E/DX2 ! ! A65 A(24,31,34) 110.325 estimate D2E/DX2 ! ! A66 A(24,31,35) 111.7547 estimate D2E/DX2 ! ! A67 A(33,31,34) 107.6246 estimate D2E/DX2 ! ! A68 A(33,31,35) 107.9144 estimate D2E/DX2 ! ! A69 A(34,31,35) 107.5052 estimate D2E/DX2 ! ! A70 A(21,36,37) 123.9575 estimate D2E/DX2 ! ! A71 A(21,36,38) 126.5639 estimate D2E/DX2 ! ! A72 A(37,36,38) 109.4669 estimate D2E/DX2 ! ! A73 A(36,37,40) 113.7256 estimate D2E/DX2 ! ! A74 A(36,37,41) 121.9055 estimate D2E/DX2 ! ! A75 A(40,37,41) 124.3689 estimate D2E/DX2 ! ! A76 A(36,38,39) 91.9434 estimate D2E/DX2 ! ! A77 A(38,39,40) 111.8471 estimate D2E/DX2 ! ! A78 A(38,39,52) 119.5994 estimate D2E/DX2 ! ! A79 A(40,39,52) 128.5532 estimate D2E/DX2 ! ! A80 A(37,40,39) 113.0164 estimate D2E/DX2 ! ! A81 A(37,40,42) 123.522 estimate D2E/DX2 ! ! A82 A(39,40,42) 123.4616 estimate D2E/DX2 ! ! A83 A(1,43,44) 124.4936 estimate D2E/DX2 ! ! A84 A(1,43,49) 125.5186 estimate D2E/DX2 ! ! A85 A(44,43,49) 109.7319 estimate D2E/DX2 ! ! A86 A(43,44,45) 113.5824 estimate D2E/DX2 ! ! A87 A(43,44,46) 121.9923 estimate D2E/DX2 ! ! A88 A(45,44,46) 124.3881 estimate D2E/DX2 ! ! A89 A(44,45,47) 112.9973 estimate D2E/DX2 ! ! A90 A(44,45,48) 123.5697 estimate D2E/DX2 ! ! A91 A(47,45,48) 123.4326 estimate D2E/DX2 ! ! A92 A(45,47,49) 111.8599 estimate D2E/DX2 ! ! A93 A(45,47,50) 128.5063 estimate D2E/DX2 ! ! A94 A(49,47,50) 119.6334 estimate D2E/DX2 ! ! A95 A(43,49,47) 91.8226 estimate D2E/DX2 ! ! A96 A(3,51,4) 104.3759 estimate D2E/DX2 ! ! A97 A(3,51,5) 133.3669 estimate D2E/DX2 ! ! A98 A(4,51,5) 122.2566 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 2.4435 estimate D2E/DX2 ! ! D2 D(4,1,2,19) 178.6581 estimate D2E/DX2 ! ! D3 D(43,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(43,1,2,19) -3.7854 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 171.4737 estimate D2E/DX2 ! ! D6 D(2,1,4,51) -3.3911 estimate D2E/DX2 ! ! D7 D(43,1,4,6) -6.0289 estimate D2E/DX2 ! ! D8 D(43,1,4,51) 179.1063 estimate D2E/DX2 ! ! D9 D(2,1,43,44) 6.4143 estimate D2E/DX2 ! ! D10 D(2,1,43,49) 180.0 estimate D2E/DX2 ! ! D11 D(4,1,43,44) -176.5284 estimate D2E/DX2 ! ! D12 D(4,1,43,49) -2.9427 estimate D2E/DX2 ! ! D13 D(1,2,3,21) 176.5927 estimate D2E/DX2 ! ! D14 D(1,2,3,51) -0.6376 estimate D2E/DX2 ! ! D15 D(19,2,3,21) -0.9592 estimate D2E/DX2 ! ! D16 D(19,2,3,51) -178.1895 estimate D2E/DX2 ! ! D17 D(1,2,19,20) -175.0401 estimate D2E/DX2 ! ! D18 D(1,2,19,22) -0.43 estimate D2E/DX2 ! ! D19 D(3,2,19,20) 1.208 estimate D2E/DX2 ! ! D20 D(3,2,19,22) 175.8182 estimate D2E/DX2 ! ! D21 D(2,3,21,20) 0.2803 estimate D2E/DX2 ! ! D22 D(2,3,21,36) 179.42 estimate D2E/DX2 ! ! D23 D(51,3,21,20) 175.9505 estimate D2E/DX2 ! ! D24 D(51,3,21,36) -4.9097 estimate D2E/DX2 ! ! D25 D(2,3,51,4) -1.3626 estimate D2E/DX2 ! ! D26 D(2,3,51,5) 178.3343 estimate D2E/DX2 ! ! D27 D(21,3,51,4) -177.0724 estimate D2E/DX2 ! ! D28 D(21,3,51,5) 2.6244 estimate D2E/DX2 ! ! D29 D(1,4,6,7) -105.25 estimate D2E/DX2 ! ! D30 D(1,4,6,8) 134.8251 estimate D2E/DX2 ! ! D31 D(1,4,6,9) 19.9963 estimate D2E/DX2 ! ! D32 D(51,4,6,7) 69.3 estimate D2E/DX2 ! ! D33 D(51,4,6,8) -50.625 estimate D2E/DX2 ! ! D34 D(51,4,6,9) -165.4537 estimate D2E/DX2 ! ! D35 D(1,4,51,3) 2.9451 estimate D2E/DX2 ! ! D36 D(1,4,51,5) -176.7943 estimate D2E/DX2 ! ! D37 D(6,4,51,3) -172.6086 estimate D2E/DX2 ! ! D38 D(6,4,51,5) 7.652 estimate D2E/DX2 ! ! D39 D(4,6,7,10) 175.7 estimate D2E/DX2 ! ! D40 D(4,6,7,14) 48.3932 estimate D2E/DX2 ! ! D41 D(4,6,7,15) -67.6996 estimate D2E/DX2 ! ! D42 D(8,6,7,10) -66.467 estimate D2E/DX2 ! ! D43 D(8,6,7,14) 166.2262 estimate D2E/DX2 ! ! D44 D(8,6,7,15) 50.1334 estimate D2E/DX2 ! ! D45 D(9,6,7,10) 50.7961 estimate D2E/DX2 ! ! D46 D(9,6,7,14) -76.5107 estimate D2E/DX2 ! ! D47 D(9,6,7,15) 167.3964 estimate D2E/DX2 ! ! D48 D(6,7,10,11) -63.6958 estimate D2E/DX2 ! ! D49 D(6,7,10,12) 177.333 estimate D2E/DX2 ! ! D50 D(6,7,10,13) 57.3124 estimate D2E/DX2 ! ! D51 D(14,7,10,11) 64.7091 estimate D2E/DX2 ! ! D52 D(14,7,10,12) -54.2621 estimate D2E/DX2 ! ! D53 D(14,7,10,13) -174.2828 estimate D2E/DX2 ! ! D54 D(15,7,10,11) -178.05 estimate D2E/DX2 ! ! D55 D(15,7,10,12) 62.9788 estimate D2E/DX2 ! ! D56 D(15,7,10,13) -57.0418 estimate D2E/DX2 ! ! D57 D(6,7,14,16) 68.6916 estimate D2E/DX2 ! ! D58 D(6,7,14,17) -51.5525 estimate D2E/DX2 ! ! D59 D(6,7,14,18) -172.3595 estimate D2E/DX2 ! ! D60 D(10,7,14,16) -60.2265 estimate D2E/DX2 ! ! D61 D(10,7,14,17) 179.5294 estimate D2E/DX2 ! ! D62 D(10,7,14,18) 58.7224 estimate D2E/DX2 ! ! D63 D(15,7,14,16) -177.4902 estimate D2E/DX2 ! ! D64 D(15,7,14,17) 62.2657 estimate D2E/DX2 ! ! D65 D(15,7,14,18) -58.5413 estimate D2E/DX2 ! ! D66 D(2,19,20,21) -1.0758 estimate D2E/DX2 ! ! D67 D(2,19,20,23) -179.5534 estimate D2E/DX2 ! ! D68 D(22,19,20,21) -176.475 estimate D2E/DX2 ! ! D69 D(22,19,20,23) 5.0474 estimate D2E/DX2 ! ! D70 D(19,20,21,3) 0.5191 estimate D2E/DX2 ! ! D71 D(19,20,21,36) -178.6001 estimate D2E/DX2 ! ! D72 D(23,20,21,3) 178.7233 estimate D2E/DX2 ! ! D73 D(23,20,21,36) -0.396 estimate D2E/DX2 ! ! D74 D(19,20,23,24) -76.3952 estimate D2E/DX2 ! ! D75 D(19,20,23,25) 43.0084 estimate D2E/DX2 ! ! D76 D(19,20,23,26) 158.3424 estimate D2E/DX2 ! ! D77 D(21,20,23,24) 105.4882 estimate D2E/DX2 ! ! D78 D(21,20,23,25) -135.1082 estimate D2E/DX2 ! ! D79 D(21,20,23,26) -19.7742 estimate D2E/DX2 ! ! D80 D(3,21,36,37) 1.7252 estimate D2E/DX2 ! ! D81 D(3,21,36,38) -176.8955 estimate D2E/DX2 ! ! D82 D(20,21,36,37) -179.3146 estimate D2E/DX2 ! ! D83 D(20,21,36,38) 2.0647 estimate D2E/DX2 ! ! D84 D(20,23,24,27) 175.3474 estimate D2E/DX2 ! ! D85 D(20,23,24,31) -59.9688 estimate D2E/DX2 ! ! D86 D(20,23,24,32) 59.0215 estimate D2E/DX2 ! ! D87 D(25,23,24,27) 57.2765 estimate D2E/DX2 ! ! D88 D(25,23,24,31) -178.0397 estimate D2E/DX2 ! ! D89 D(25,23,24,32) -59.0494 estimate D2E/DX2 ! ! D90 D(26,23,24,27) -60.2771 estimate D2E/DX2 ! ! D91 D(26,23,24,31) 64.4067 estimate D2E/DX2 ! ! D92 D(26,23,24,32) -176.603 estimate D2E/DX2 ! ! D93 D(23,24,27,28) -56.4261 estimate D2E/DX2 ! ! D94 D(23,24,27,29) -176.4167 estimate D2E/DX2 ! ! D95 D(23,24,27,30) 64.0889 estimate D2E/DX2 ! ! D96 D(31,24,27,28) 177.7436 estimate D2E/DX2 ! ! D97 D(31,24,27,29) 57.7531 estimate D2E/DX2 ! ! D98 D(31,24,27,30) -61.7413 estimate D2E/DX2 ! ! D99 D(32,24,27,28) 58.6694 estimate D2E/DX2 ! ! D100 D(32,24,27,29) -61.3212 estimate D2E/DX2 ! ! D101 D(32,24,27,30) 179.1844 estimate D2E/DX2 ! ! D102 D(23,24,31,33) -64.6789 estimate D2E/DX2 ! ! D103 D(23,24,31,34) 175.7665 estimate D2E/DX2 ! ! D104 D(23,24,31,35) 56.2171 estimate D2E/DX2 ! ! D105 D(27,24,31,33) 58.6798 estimate D2E/DX2 ! ! D106 D(27,24,31,34) -60.8748 estimate D2E/DX2 ! ! D107 D(27,24,31,35) 179.5757 estimate D2E/DX2 ! ! D108 D(32,24,31,33) 177.5933 estimate D2E/DX2 ! ! D109 D(32,24,31,34) 58.0387 estimate D2E/DX2 ! ! D110 D(32,24,31,35) -61.5108 estimate D2E/DX2 ! ! D111 D(21,36,37,40) -178.8257 estimate D2E/DX2 ! ! D112 D(21,36,37,41) 1.121 estimate D2E/DX2 ! ! D113 D(38,36,37,40) -0.0007 estimate D2E/DX2 ! ! D114 D(38,36,37,41) 179.946 estimate D2E/DX2 ! ! D115 D(21,36,38,39) 178.6653 estimate D2E/DX2 ! ! D116 D(37,36,38,39) -0.1213 estimate D2E/DX2 ! ! D117 D(36,37,40,39) 0.1673 estimate D2E/DX2 ! ! D118 D(36,37,40,42) -179.8421 estimate D2E/DX2 ! ! D119 D(41,37,40,39) -179.7779 estimate D2E/DX2 ! ! D120 D(41,37,40,42) 0.2127 estimate D2E/DX2 ! ! D121 D(36,38,39,40) 0.2181 estimate D2E/DX2 ! ! D122 D(36,38,39,52) -179.9728 estimate D2E/DX2 ! ! D123 D(38,39,40,37) -0.2581 estimate D2E/DX2 ! ! D124 D(38,39,40,42) 179.7513 estimate D2E/DX2 ! ! D125 D(52,39,40,37) 179.9542 estimate D2E/DX2 ! ! D126 D(52,39,40,42) -0.0364 estimate D2E/DX2 ! ! D127 D(1,43,44,45) 175.2882 estimate D2E/DX2 ! ! D128 D(1,43,44,46) -2.5833 estimate D2E/DX2 ! ! D129 D(49,43,44,45) 0.8317 estimate D2E/DX2 ! ! D130 D(49,43,44,46) -177.0398 estimate D2E/DX2 ! ! D131 D(1,43,49,47) -174.9343 estimate D2E/DX2 ! ! D132 D(44,43,49,47) -0.5479 estimate D2E/DX2 ! ! D133 D(43,44,45,47) -0.7622 estimate D2E/DX2 ! ! D134 D(43,44,45,48) 179.469 estimate D2E/DX2 ! ! D135 D(46,44,45,47) 177.0502 estimate D2E/DX2 ! ! D136 D(46,44,45,48) -2.7185 estimate D2E/DX2 ! ! D137 D(44,45,47,49) 0.3185 estimate D2E/DX2 ! ! D138 D(44,45,47,50) -179.9343 estimate D2E/DX2 ! ! D139 D(48,45,47,49) -179.9124 estimate D2E/DX2 ! ! D140 D(48,45,47,50) -0.1651 estimate D2E/DX2 ! ! D141 D(45,47,49,43) 0.1321 estimate D2E/DX2 ! ! D142 D(50,47,49,43) -179.6403 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 305 maximum allowed number of steps= 312. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723626 0.410143 -0.186429 2 6 0 -0.374395 0.597371 0.107752 3 6 0 0.330450 -0.621857 -0.083000 4 7 0 -1.885037 -0.939031 -0.508810 5 8 0 -0.517617 -2.810787 -0.814621 6 6 0 -3.103316 -1.721936 -0.735078 7 6 0 -3.512055 -2.690749 0.403578 8 1 0 -2.897477 -2.306794 -1.635537 9 1 0 -3.929498 -1.047522 -0.967402 10 6 0 -4.847985 -3.406166 0.159066 11 1 0 -5.682248 -2.695654 0.121343 12 1 0 -5.054158 -4.108520 0.975099 13 1 0 -4.845534 -3.972023 -0.778062 14 6 0 -3.497130 -2.024994 1.787847 15 1 0 -2.719196 -3.454887 0.394400 16 1 0 -4.296228 -1.280384 1.878918 17 1 0 -2.549547 -1.516090 1.985251 18 1 0 -3.658842 -2.778122 2.568062 19 6 0 0.578932 1.614850 0.485584 20 7 0 1.843264 0.936738 0.472791 21 6 0 1.695217 -0.411142 0.137912 22 8 0 0.490719 2.823300 0.693819 23 6 0 3.029218 1.716151 0.830079 24 6 0 3.523803 2.664342 -0.283984 25 1 0 2.745439 2.319848 1.697971 26 1 0 3.823216 1.041380 1.152522 27 6 0 4.692207 3.501774 0.255468 28 1 0 4.407847 4.055326 1.158137 29 1 0 5.025042 4.230428 -0.492015 30 1 0 5.553299 2.867862 0.505505 31 6 0 3.907928 1.935316 -1.577226 32 1 0 2.689836 3.342106 -0.502669 33 1 0 4.768484 1.272670 -1.425350 34 1 0 4.178843 2.658053 -2.355677 35 1 0 3.080475 1.329956 -1.963194 36 6 0 2.730316 -1.416498 0.050282 37 6 0 2.499029 -2.739481 -0.304868 38 16 0 4.445507 -1.192298 0.398203 39 6 0 4.790141 -2.851651 0.065536 40 6 0 3.664288 -3.543602 -0.296560 41 1 0 1.507477 -3.100041 -0.560162 42 1 0 3.666170 -4.597849 -0.550203 43 6 0 -2.752290 1.422981 -0.108505 44 6 0 -2.515431 2.764939 0.151438 45 6 0 -3.677650 3.571700 0.071093 46 1 0 -1.520344 3.143229 0.357931 47 6 0 -4.800146 2.861420 -0.264607 48 1 0 -3.679123 4.640768 0.252302 49 16 0 -4.457573 1.181172 -0.481672 50 1 0 -5.811864 3.222318 -0.394709 51 6 0 -0.621986 -1.625769 -0.502579 52 1 0 5.805473 -3.214958 0.154799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306298 0.1087872 0.0778606 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2967.2610662525 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.47D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12770382 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.92018 -88.91949 -19.12431 -19.12413 -14.38424 Alpha occ. eigenvalues -- -14.38394 -10.29053 -10.28977 -10.26614 -10.26495 Alpha occ. eigenvalues -- -10.23723 -10.23674 -10.22782 -10.22741 -10.22469 Alpha occ. eigenvalues -- -10.22415 -10.20151 -10.20142 -10.19656 -10.19656 Alpha occ. eigenvalues -- -10.19074 -10.18913 -10.18452 -10.18381 -10.17719 Alpha occ. eigenvalues -- -10.17514 -10.17057 -10.17039 -7.98090 -7.98049 Alpha occ. eigenvalues -- -5.94506 -5.94461 -5.94131 -5.94087 -5.93784 Alpha occ. eigenvalues -- -5.93740 -1.04207 -1.03701 -0.97037 -0.96058 Alpha occ. eigenvalues -- -0.88821 -0.88796 -0.83992 -0.80958 -0.78257 Alpha occ. eigenvalues -- -0.77638 -0.76242 -0.74390 -0.74240 -0.72639 Alpha occ. eigenvalues -- -0.69762 -0.68367 -0.68165 -0.67860 -0.66540 Alpha occ. eigenvalues -- -0.60711 -0.60110 -0.58583 -0.57795 -0.56944 Alpha occ. eigenvalues -- -0.55848 -0.55485 -0.54120 -0.52335 -0.52181 Alpha occ. eigenvalues -- -0.49745 -0.48513 -0.47636 -0.47206 -0.46163 Alpha occ. eigenvalues -- -0.46001 -0.45167 -0.44545 -0.43809 -0.42665 Alpha occ. eigenvalues -- -0.42368 -0.42220 -0.41038 -0.40833 -0.40519 Alpha occ. eigenvalues -- -0.40040 -0.39821 -0.39317 -0.39025 -0.38957 Alpha occ. eigenvalues -- -0.38743 -0.38492 -0.38366 -0.37863 -0.37582 Alpha occ. eigenvalues -- -0.37347 -0.35361 -0.35279 -0.34761 -0.34600 Alpha occ. eigenvalues -- -0.33886 -0.33707 -0.33189 -0.32537 -0.31846 Alpha occ. eigenvalues -- -0.31509 -0.26784 -0.26149 -0.26109 -0.25495 Alpha occ. eigenvalues -- -0.25181 -0.24894 -0.24182 -0.18211 Alpha virt. eigenvalues -- -0.09180 -0.03909 -0.00032 0.02086 0.02209 Alpha virt. eigenvalues -- 0.02571 0.06064 0.06362 0.07344 0.07898 Alpha virt. eigenvalues -- 0.09288 0.09665 0.10584 0.10806 0.12309 Alpha virt. eigenvalues -- 0.12949 0.13298 0.13655 0.14108 0.14886 Alpha virt. eigenvalues -- 0.15001 0.15040 0.15237 0.15965 0.16168 Alpha virt. eigenvalues -- 0.16681 0.16862 0.17509 0.17751 0.18507 Alpha virt. eigenvalues -- 0.18538 0.18821 0.19153 0.19269 0.19768 Alpha virt. eigenvalues -- 0.20578 0.21500 0.21664 0.22347 0.22923 Alpha virt. eigenvalues -- 0.23212 0.23436 0.24046 0.24151 0.24491 Alpha virt. eigenvalues -- 0.25337 0.25654 0.26155 0.26747 0.29131 Alpha virt. eigenvalues -- 0.29737 0.30191 0.32009 0.32309 0.33004 Alpha virt. eigenvalues -- 0.33995 0.35415 0.36205 0.37208 0.38065 Alpha virt. eigenvalues -- 0.39684 0.39829 0.40743 0.42180 0.44486 Alpha virt. eigenvalues -- 0.44775 0.45289 0.45825 0.46135 0.47617 Alpha virt. eigenvalues -- 0.47817 0.48871 0.50221 0.50661 0.51395 Alpha virt. eigenvalues -- 0.51679 0.51904 0.52418 0.52710 0.53171 Alpha virt. eigenvalues -- 0.53782 0.53967 0.55623 0.56197 0.56379 Alpha virt. eigenvalues -- 0.57352 0.57781 0.58384 0.58840 0.59083 Alpha virt. eigenvalues -- 0.60447 0.60519 0.60742 0.61457 0.61828 Alpha virt. eigenvalues -- 0.62430 0.63361 0.63729 0.63916 0.64596 Alpha virt. eigenvalues -- 0.64775 0.65626 0.66686 0.67899 0.68349 Alpha virt. eigenvalues -- 0.69298 0.69881 0.70293 0.70715 0.71352 Alpha virt. eigenvalues -- 0.71777 0.72450 0.73581 0.73826 0.74148 Alpha virt. eigenvalues -- 0.75462 0.77630 0.77802 0.78450 0.79007 Alpha virt. eigenvalues -- 0.80139 0.80625 0.81547 0.82006 0.82710 Alpha virt. eigenvalues -- 0.83034 0.83543 0.84285 0.84472 0.84600 Alpha virt. eigenvalues -- 0.85555 0.85856 0.86220 0.86720 0.86836 Alpha virt. eigenvalues -- 0.87658 0.88600 0.89170 0.89655 0.89808 Alpha virt. eigenvalues -- 0.90587 0.90875 0.91395 0.91452 0.92493 Alpha virt. eigenvalues -- 0.92928 0.93385 0.93638 0.94266 0.94722 Alpha virt. eigenvalues -- 0.95439 0.95658 0.96361 0.96525 0.97118 Alpha virt. eigenvalues -- 0.97509 0.98134 0.99492 0.99700 0.99952 Alpha virt. eigenvalues -- 1.00757 1.01206 1.01878 1.02512 1.03074 Alpha virt. eigenvalues -- 1.03591 1.04849 1.04971 1.06644 1.07087 Alpha virt. eigenvalues -- 1.08174 1.08621 1.09098 1.10165 1.11478 Alpha virt. eigenvalues -- 1.12371 1.13239 1.14737 1.16678 1.17664 Alpha virt. eigenvalues -- 1.18454 1.22888 1.23839 1.25021 1.25783 Alpha virt. eigenvalues -- 1.26712 1.29376 1.30020 1.31326 1.32488 Alpha virt. eigenvalues -- 1.32629 1.32957 1.35705 1.36494 1.37450 Alpha virt. eigenvalues -- 1.38072 1.38509 1.38848 1.39239 1.40347 Alpha virt. eigenvalues -- 1.43215 1.43943 1.44416 1.44714 1.46539 Alpha virt. eigenvalues -- 1.48900 1.49526 1.50033 1.51132 1.52046 Alpha virt. eigenvalues -- 1.52831 1.56101 1.57269 1.58212 1.59717 Alpha virt. eigenvalues -- 1.60776 1.62697 1.63372 1.65343 1.65938 Alpha virt. eigenvalues -- 1.68634 1.70415 1.72145 1.73529 1.74234 Alpha virt. eigenvalues -- 1.75777 1.76451 1.77383 1.77815 1.78488 Alpha virt. eigenvalues -- 1.78744 1.79902 1.80499 1.80900 1.82210 Alpha virt. eigenvalues -- 1.82827 1.83220 1.85135 1.85521 1.86137 Alpha virt. eigenvalues -- 1.88263 1.88778 1.89329 1.91283 1.91876 Alpha virt. eigenvalues -- 1.92383 1.92519 1.93828 1.94354 1.96002 Alpha virt. eigenvalues -- 1.96455 1.96797 1.97186 1.99537 2.00093 Alpha virt. eigenvalues -- 2.00423 2.01225 2.01826 2.02290 2.03869 Alpha virt. eigenvalues -- 2.04438 2.05981 2.06443 2.09795 2.10165 Alpha virt. eigenvalues -- 2.10998 2.11417 2.11893 2.12678 2.13335 Alpha virt. eigenvalues -- 2.15206 2.16969 2.17615 2.18193 2.19429 Alpha virt. eigenvalues -- 2.20847 2.21698 2.23956 2.24192 2.24617 Alpha virt. eigenvalues -- 2.24750 2.25157 2.25694 2.25728 2.26168 Alpha virt. eigenvalues -- 2.26523 2.27182 2.29457 2.30898 2.32252 Alpha virt. eigenvalues -- 2.33321 2.36223 2.37276 2.39014 2.40203 Alpha virt. eigenvalues -- 2.41779 2.42823 2.44608 2.44764 2.47015 Alpha virt. eigenvalues -- 2.47870 2.48999 2.49107 2.49904 2.52216 Alpha virt. eigenvalues -- 2.54594 2.55438 2.57121 2.57262 2.59963 Alpha virt. eigenvalues -- 2.61483 2.62665 2.64182 2.64260 2.67373 Alpha virt. eigenvalues -- 2.69173 2.70405 2.71685 2.73605 2.74605 Alpha virt. eigenvalues -- 2.77433 2.77987 2.79368 2.79986 2.80554 Alpha virt. eigenvalues -- 2.87219 2.89273 2.93424 2.97301 2.98719 Alpha virt. eigenvalues -- 2.99401 3.02289 3.05007 3.07985 3.14282 Alpha virt. eigenvalues -- 3.23864 3.24269 3.31701 3.44721 3.95525 Alpha virt. eigenvalues -- 3.95635 4.05130 4.06167 4.08809 4.10200 Alpha virt. eigenvalues -- 4.11322 4.11955 4.13628 4.14006 4.20991 Alpha virt. eigenvalues -- 4.23046 4.24063 4.28858 4.29508 4.29717 Alpha virt. eigenvalues -- 4.30762 4.40111 4.41616 4.43805 4.44519 Alpha virt. eigenvalues -- 4.53772 4.58946 4.61226 4.65230 4.69970 Alpha virt. eigenvalues -- 4.86717 4.95595 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.353039 2 C -0.054720 3 C -0.058826 4 N -0.599460 5 O -0.539078 6 C -0.162464 7 C -0.083050 8 H 0.175075 9 H 0.165977 10 C -0.450856 11 H 0.141634 12 H 0.150669 13 H 0.147219 14 C -0.455370 15 H 0.161458 16 H 0.146406 17 H 0.155206 18 H 0.144774 19 C 0.561365 20 N -0.602305 21 C 0.357681 22 O -0.538152 23 C -0.159367 24 C -0.080714 25 H 0.174709 26 H 0.166518 27 C -0.450391 28 H 0.147769 29 H 0.148128 30 H 0.139023 31 C -0.456547 32 H 0.163996 33 H 0.149636 34 H 0.144557 35 H 0.153516 36 C -0.204623 37 C -0.128802 38 S 0.272433 39 C -0.345369 40 C -0.108894 41 H 0.222928 42 H 0.153646 43 C -0.205503 44 C -0.128891 45 C -0.108089 46 H 0.222223 47 C -0.347336 48 H 0.153506 49 S 0.273465 50 H 0.180227 51 C 0.561352 52 H 0.180671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.353039 2 C -0.054720 3 C -0.058826 4 N -0.599460 5 O -0.539078 6 C 0.178588 7 C 0.078408 10 C -0.011334 14 C -0.008984 19 C 0.561365 20 N -0.602305 21 C 0.357681 22 O -0.538152 23 C 0.181860 24 C 0.083282 27 C -0.015471 31 C -0.008837 36 C -0.204623 37 C 0.094126 38 S 0.272433 39 C -0.164698 40 C 0.044752 43 C -0.205503 44 C 0.093332 45 C 0.045417 47 C -0.167109 49 S 0.273465 51 C 0.561352 Electronic spatial extent (au): = 13455.9628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0208 Z= 0.0991 Tot= 0.1012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.3048 YY= -174.7850 ZZ= -182.4247 XY= -9.5324 XZ= 2.1987 YZ= -2.8108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.8667 YY= -6.6135 ZZ= -14.2532 XY= -9.5324 XZ= 2.1987 YZ= -2.8108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8255 YYY= 0.0012 ZZZ= 0.8334 XYY= -2.1553 XXY= -2.5860 XXZ= -3.0626 XZZ= 0.5884 YZZ= 0.4660 YYZ= -1.7999 XYZ= 4.1756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11150.6634 YYYY= -5377.2288 ZZZZ= -698.4056 XXXY= -437.4084 XXXZ= 108.0647 YYYX= -256.8169 YYYZ= -4.0907 ZZZX= 12.8897 ZZZY= 17.2953 XXYY= -2524.9012 XXZZ= -2196.8161 YYZZ= -1070.5526 XXYZ= -11.8117 YYXZ= -36.0931 ZZXY= 67.8561 N-N= 2.967261066253D+03 E-N=-1.040954782154D+04 KE= 1.895884980688D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004152827 -0.001945710 -0.010419301 2 6 -0.001739881 0.000653634 0.000555694 3 6 -0.000226891 0.000792928 0.001279141 4 7 -0.000186437 -0.001169921 -0.003231092 5 8 0.001856821 -0.000803005 -0.000230623 6 6 0.006610958 -0.001273686 0.007428914 7 6 -0.015758206 -0.002616184 -0.006893692 8 1 0.002815827 -0.002112323 0.001168526 9 1 -0.002424549 -0.000355386 0.001153960 10 6 -0.000705497 0.004752387 0.004227873 11 1 0.000916556 0.000852816 0.000165919 12 1 -0.000922174 0.000214686 0.000680589 13 1 -0.000050149 -0.000397953 0.001211033 14 6 0.002791545 0.000598311 0.001708449 15 1 0.002477397 -0.000112976 -0.002737883 16 1 0.001200518 0.000950297 -0.000177351 17 1 -0.001027794 -0.001024730 -0.001041224 18 1 -0.000960009 0.000957082 -0.000343812 19 6 -0.001902935 0.000591843 0.012654292 20 7 0.001131549 -0.001059318 -0.003254544 21 6 -0.000143759 -0.000310833 -0.000735061 22 8 0.000288076 0.000455916 -0.005732633 23 6 0.000012092 0.000198539 0.000440965 24 6 0.000174558 0.000363453 0.000184047 25 1 -0.000207151 0.000107481 -0.000032515 26 1 -0.000018349 0.000114377 0.000002938 27 6 -0.000048378 -0.000156220 0.000035557 28 1 0.000001938 0.000051810 -0.000039220 29 1 -0.000010842 0.000025360 -0.000007709 30 1 -0.000089996 0.000041735 -0.000015699 31 6 -0.000147048 -0.000072922 -0.000083229 32 1 -0.000265902 -0.000238296 -0.000045263 33 1 -0.000032595 -0.000007647 0.000047992 34 1 0.000035404 0.000013825 -0.000028504 35 1 0.000001133 0.000034986 0.000034836 36 6 0.000059571 -0.000066536 -0.000340584 37 6 -0.000003126 0.000115676 0.000084768 38 16 0.000101232 -0.000062992 -0.000101730 39 6 -0.000070037 -0.000090218 0.000018400 40 6 -0.000040660 -0.000018580 -0.000061407 41 1 -0.000010457 -0.000026601 0.000031413 42 1 0.000007327 -0.000005937 -0.000000078 43 6 -0.001021759 -0.001691502 0.006031600 44 6 0.001026279 0.000995629 0.000472022 45 6 -0.000103883 -0.000469763 -0.000017144 46 1 -0.000407366 -0.000146864 -0.001800157 47 6 0.000247341 0.000050949 -0.000239314 48 1 -0.000108343 0.000055563 0.000117265 49 16 0.002164087 0.002602718 -0.001439732 50 1 0.000098645 -0.000046713 -0.000348845 51 6 0.000467827 0.000677715 -0.000387025 52 1 -0.000005336 0.000013101 0.000049178 ------------------------------------------------------------------- Cartesian Forces: Max 0.015758206 RMS 0.002436905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010307435 RMS 0.001566291 Search for a local minimum. Step number 1 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00288 0.00298 0.00303 Eigenvalues --- 0.00323 0.00822 0.00853 0.01231 0.01250 Eigenvalues --- 0.01354 0.01395 0.01484 0.01485 0.01497 Eigenvalues --- 0.01551 0.01559 0.01564 0.01633 0.01673 Eigenvalues --- 0.01688 0.01757 0.01809 0.01827 0.02010 Eigenvalues --- 0.02017 0.02021 0.02100 0.02103 0.02117 Eigenvalues --- 0.02117 0.02262 0.02264 0.03009 0.03378 Eigenvalues --- 0.03741 0.03909 0.04557 0.04823 0.04905 Eigenvalues --- 0.05019 0.05303 0.05332 0.05340 0.05367 Eigenvalues --- 0.05371 0.05397 0.05495 0.05541 0.05553 Eigenvalues --- 0.05556 0.09729 0.09985 0.13040 0.13211 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16528 0.17277 Eigenvalues --- 0.17318 0.17787 0.21998 0.22040 0.22126 Eigenvalues --- 0.22127 0.23756 0.23772 0.24733 0.24814 Eigenvalues --- 0.24856 0.24860 0.24943 0.24972 0.24982 Eigenvalues --- 0.24986 0.24993 0.24993 0.24996 0.25000 Eigenvalues --- 0.27659 0.28143 0.28649 0.28823 0.28866 Eigenvalues --- 0.28930 0.28964 0.29106 0.31854 0.31989 Eigenvalues --- 0.33551 0.33892 0.34051 0.34053 0.34076 Eigenvalues --- 0.34083 0.34084 0.34102 0.34103 0.34124 Eigenvalues --- 0.34168 0.34185 0.34273 0.34283 0.34405 Eigenvalues --- 0.34437 0.34639 0.34727 0.35336 0.35373 Eigenvalues --- 0.35467 0.35476 0.35478 0.35746 0.35752 Eigenvalues --- 0.36257 0.36538 0.36757 0.37330 0.38651 Eigenvalues --- 0.38813 0.38823 0.40670 0.41592 0.41764 Eigenvalues --- 0.44065 0.44531 0.45155 0.45167 0.45416 Eigenvalues --- 0.45639 0.49457 0.49522 0.91149 0.91325 RFO step: Lambda=-7.98954330D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11119354 RMS(Int)= 0.00380913 Iteration 2 RMS(Cart)= 0.00704573 RMS(Int)= 0.00056456 Iteration 3 RMS(Cart)= 0.00002381 RMS(Int)= 0.00056444 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63345 0.00347 0.00000 0.00780 0.00788 2.64134 R2 2.63903 0.00202 0.00000 0.00470 0.00457 2.64360 R3 2.73199 0.00206 0.00000 0.00521 0.00521 2.73719 R4 2.68561 0.00033 0.00000 0.00096 0.00076 2.68638 R5 2.72989 0.00045 0.00000 0.00086 0.00149 2.73138 R6 2.64277 -0.00027 0.00000 -0.00019 -0.00105 2.64172 R7 2.73261 -0.00112 0.00000 -0.00349 -0.00345 2.72916 R8 2.76981 -0.00314 0.00000 -0.00846 -0.00846 2.76135 R9 2.71684 -0.00278 0.00000 -0.00711 -0.00728 2.70956 R10 2.32408 0.00040 0.00000 0.00044 0.00044 2.32452 R11 2.92889 -0.00300 0.00000 -0.01052 -0.01052 2.91837 R12 2.06599 0.00140 0.00000 0.00398 0.00398 2.06997 R13 2.06265 -0.00194 0.00000 -0.00549 -0.00549 2.05716 R14 2.90079 -0.00242 0.00000 -0.00812 -0.00812 2.89266 R15 2.90284 0.00048 0.00000 0.00162 0.00162 2.90446 R16 2.08095 -0.00195 0.00000 -0.00569 -0.00569 2.07525 R17 2.07203 0.00124 0.00000 0.00356 0.00356 2.07559 R18 2.07157 -0.00075 0.00000 -0.00216 -0.00216 2.06941 R19 2.06872 0.00125 0.00000 0.00357 0.00357 2.07229 R20 2.07121 0.00154 0.00000 0.00441 0.00441 2.07562 R21 2.06652 0.00052 0.00000 0.00147 0.00147 2.06799 R22 2.07189 -0.00054 0.00000 -0.00154 -0.00154 2.07035 R23 2.71130 -0.00030 0.00000 -0.00118 -0.00044 2.71086 R24 2.32328 0.00168 0.00000 0.00183 0.00183 2.32511 R25 2.63943 -0.00056 0.00000 -0.00122 -0.00137 2.63806 R26 2.76548 0.00061 0.00000 0.00162 0.00162 2.76710 R27 2.73185 0.00003 0.00000 0.00007 0.00007 2.73192 R28 2.91827 0.00021 0.00000 0.00071 0.00071 2.91898 R29 2.06855 0.00002 0.00000 0.00006 0.00006 2.06861 R30 2.06120 -0.00005 0.00000 -0.00015 -0.00015 2.06106 R31 2.90150 0.00009 0.00000 0.00031 0.00031 2.90181 R32 2.89782 0.00003 0.00000 0.00009 0.00009 2.89792 R33 2.07241 -0.00036 0.00000 -0.00102 -0.00102 2.07139 R34 2.07189 0.00006 0.00000 0.00016 0.00016 2.07206 R35 2.07048 0.00002 0.00000 0.00005 0.00005 2.07052 R36 2.07512 0.00005 0.00000 0.00016 0.00016 2.07528 R37 2.07244 0.00002 0.00000 0.00007 0.00007 2.07251 R38 2.07158 -0.00002 0.00000 -0.00004 -0.00004 2.07154 R39 2.07019 -0.00001 0.00000 -0.00002 -0.00002 2.07017 R40 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R41 3.33428 -0.00003 0.00000 -0.00011 -0.00011 3.33417 R42 2.67549 0.00007 0.00000 0.00016 0.00016 2.67564 R43 2.05133 0.00001 0.00000 0.00002 0.00002 2.05136 R44 3.26376 0.00005 0.00000 0.00017 0.00017 3.26392 R45 2.58931 -0.00003 0.00000 -0.00006 -0.00006 2.58925 R46 2.04480 0.00000 0.00000 0.00000 0.00000 2.04480 R47 2.04909 0.00000 0.00000 0.00001 0.00001 2.04910 R48 2.62156 0.00136 0.00000 0.00273 0.00285 2.62442 R49 3.33027 0.00183 0.00000 0.00608 0.00615 3.33643 R50 2.67786 -0.00023 0.00000 -0.00059 -0.00058 2.67729 R51 2.04923 0.00065 0.00000 0.00180 0.00180 2.05104 R52 2.58912 -0.00059 0.00000 -0.00112 -0.00123 2.58789 R53 2.04906 0.00002 0.00000 0.00006 0.00006 2.04912 R54 3.26639 -0.00042 0.00000 -0.00114 -0.00124 3.26515 R55 2.04470 0.00005 0.00000 0.00013 0.00013 2.04484 A1 1.86548 -0.00280 0.00000 -0.00773 -0.00916 1.85632 A2 2.19370 -0.00193 0.00000 -0.00772 -0.00816 2.18554 A3 2.22312 0.00480 0.00000 0.01834 0.01786 2.24099 A4 1.91409 0.00060 0.00000 0.00437 0.00353 1.91762 A5 2.47961 0.00060 0.00000 0.00219 0.00194 2.48154 A6 1.88816 -0.00118 0.00000 -0.00559 -0.00466 1.88349 A7 1.91085 0.00079 0.00000 0.00412 0.00364 1.91449 A8 1.88376 -0.00026 0.00000 -0.00136 -0.00153 1.88223 A9 2.48685 -0.00050 0.00000 -0.00149 -0.00107 2.48578 A10 2.27541 0.00462 0.00000 0.01774 0.01815 2.29356 A11 1.93792 0.00166 0.00000 0.00731 0.00644 1.94436 A12 2.06660 -0.00627 0.00000 -0.02479 -0.02433 2.04227 A13 2.02602 -0.00867 0.00000 -0.03815 -0.03813 1.98789 A14 1.83009 0.00454 0.00000 0.03184 0.03195 1.86205 A15 1.90918 0.00208 0.00000 0.00129 0.00109 1.91027 A16 1.89690 0.00113 0.00000 0.00613 0.00643 1.90333 A17 1.92088 0.00316 0.00000 0.00906 0.00884 1.92972 A18 1.87312 -0.00188 0.00000 -0.00757 -0.00768 1.86544 A19 1.98648 -0.01031 0.00000 -0.07573 -0.07562 1.91086 A20 1.96987 0.00267 0.00000 0.00148 -0.00006 1.96981 A21 1.81085 0.00412 0.00000 0.04926 0.04942 1.86027 A22 1.93263 0.00497 0.00000 0.00740 0.00591 1.93854 A23 1.87746 0.00099 0.00000 0.01139 0.01234 1.88980 A24 1.87681 -0.00227 0.00000 0.01492 0.01438 1.89119 A25 1.94513 0.00006 0.00000 0.00123 0.00123 1.94636 A26 1.92166 -0.00070 0.00000 -0.00404 -0.00405 1.91762 A27 1.95553 -0.00011 0.00000 -0.00167 -0.00168 1.95386 A28 1.87306 0.00059 0.00000 0.00550 0.00550 1.87857 A29 1.88305 0.00000 0.00000 -0.00023 -0.00023 1.88282 A30 1.88229 0.00021 0.00000 -0.00045 -0.00046 1.88183 A31 1.94146 0.00003 0.00000 0.00317 0.00315 1.94461 A32 1.95280 0.00019 0.00000 -0.00016 -0.00017 1.95263 A33 1.91998 0.00105 0.00000 0.00451 0.00450 1.92448 A34 1.87612 0.00028 0.00000 0.00478 0.00477 1.88090 A35 1.87549 -0.00023 0.00000 0.00121 0.00119 1.87668 A36 1.89548 -0.00139 0.00000 -0.01389 -0.01389 1.88159 A37 1.81967 0.00061 0.00000 0.00487 0.00221 1.82189 A38 2.33127 0.00055 0.00000 0.00744 0.00190 2.33318 A39 2.12858 -0.00084 0.00000 0.00185 -0.00361 2.12497 A40 1.94425 0.00002 0.00000 -0.00121 -0.00017 1.94409 A41 2.04906 0.00035 0.00000 0.00209 0.00154 2.05060 A42 2.28949 -0.00036 0.00000 -0.00064 -0.00118 2.28831 A43 1.86159 -0.00021 0.00000 -0.00090 -0.00138 1.86022 A44 2.19492 0.00003 0.00000 0.00006 0.00025 2.19517 A45 2.22656 0.00018 0.00000 0.00063 0.00082 2.22737 A46 1.99372 0.00044 0.00000 0.00223 0.00223 1.99595 A47 1.85169 0.00001 0.00000 0.00176 0.00176 1.85344 A48 1.90987 -0.00008 0.00000 -0.00043 -0.00043 1.90944 A49 1.89271 -0.00012 0.00000 -0.00010 -0.00011 1.89260 A50 1.93903 -0.00028 0.00000 -0.00247 -0.00247 1.93656 A51 1.87079 0.00002 0.00000 -0.00097 -0.00097 1.86982 A52 1.90195 -0.00001 0.00000 -0.00030 -0.00030 1.90166 A53 1.97874 0.00008 0.00000 0.00030 0.00030 1.97904 A54 1.85435 -0.00003 0.00000 0.00006 0.00006 1.85441 A55 1.94441 -0.00010 0.00000 -0.00079 -0.00079 1.94361 A56 1.88775 0.00005 0.00000 0.00047 0.00047 1.88822 A57 1.89245 0.00001 0.00000 0.00032 0.00032 1.89277 A58 1.94686 0.00001 0.00000 0.00005 0.00005 1.94691 A59 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A60 1.94107 0.00011 0.00000 0.00079 0.00079 1.94186 A61 1.88042 -0.00003 0.00000 -0.00038 -0.00038 1.88004 A62 1.88322 -0.00004 0.00000 -0.00008 -0.00008 1.88314 A63 1.87658 -0.00006 0.00000 -0.00032 -0.00032 1.87627 A64 1.94660 0.00009 0.00000 0.00068 0.00068 1.94728 A65 1.92553 -0.00008 0.00000 -0.00067 -0.00067 1.92487 A66 1.95049 0.00002 0.00000 0.00016 0.00016 1.95065 A67 1.87840 0.00000 0.00000 -0.00004 -0.00004 1.87836 A68 1.88346 -0.00002 0.00000 0.00020 0.00020 1.88366 A69 1.87632 -0.00001 0.00000 -0.00035 -0.00035 1.87597 A70 2.16347 0.00002 0.00000 0.00007 0.00007 2.16353 A71 2.20896 0.00005 0.00000 0.00021 0.00021 2.20917 A72 1.91056 -0.00007 0.00000 -0.00028 -0.00028 1.91028 A73 1.98489 0.00004 0.00000 0.00019 0.00019 1.98507 A74 2.12765 0.00001 0.00000 0.00011 0.00011 2.12777 A75 2.17065 -0.00006 0.00000 -0.00030 -0.00030 2.17035 A76 1.60472 0.00008 0.00000 0.00031 0.00031 1.60502 A77 1.95210 -0.00007 0.00000 -0.00028 -0.00028 1.95182 A78 2.08740 0.00003 0.00000 0.00014 0.00014 2.08754 A79 2.24368 0.00003 0.00000 0.00014 0.00014 2.24381 A80 1.97251 0.00001 0.00000 0.00007 0.00007 1.97257 A81 2.15587 -0.00001 0.00000 -0.00007 -0.00007 2.15579 A82 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A83 2.17282 -0.00346 0.00000 -0.01135 -0.01219 2.16064 A84 2.19071 0.00593 0.00000 0.02503 0.02425 2.21496 A85 1.91518 -0.00233 0.00000 -0.00780 -0.00812 1.90706 A86 1.98239 0.00122 0.00000 0.00483 0.00493 1.98732 A87 2.12917 -0.00070 0.00000 -0.00247 -0.00277 2.12640 A88 2.17098 -0.00049 0.00000 -0.00124 -0.00153 2.16945 A89 1.97217 0.00035 0.00000 0.00101 0.00101 1.97319 A90 2.15670 -0.00027 0.00000 -0.00102 -0.00108 2.15562 A91 2.15431 -0.00008 0.00000 0.00007 0.00001 2.15432 A92 1.95232 -0.00047 0.00000 -0.00229 -0.00238 1.94994 A93 2.24286 0.00021 0.00000 0.00100 0.00101 2.24387 A94 2.08800 0.00025 0.00000 0.00124 0.00125 2.08924 A95 1.60261 0.00123 0.00000 0.00448 0.00465 1.60725 A96 1.82170 0.00093 0.00000 0.00269 0.00192 1.82362 A97 2.32769 0.00171 0.00000 0.00706 0.00739 2.33508 A98 2.13378 -0.00264 0.00000 -0.00981 -0.00947 2.12431 D1 0.04265 -0.00203 0.00000 -0.07719 -0.07686 -0.03421 D2 3.11817 -0.00147 0.00000 -0.05316 -0.05255 3.06562 D3 3.14159 -0.00023 0.00000 -0.00751 -0.00819 3.13340 D4 -0.06607 0.00034 0.00000 0.01652 0.01612 -0.04995 D5 2.99278 0.00190 0.00000 0.09031 0.09025 3.08303 D6 -0.05919 0.00220 0.00000 0.08812 0.08796 0.02877 D7 -0.10522 0.00028 0.00000 0.01994 0.01954 -0.08568 D8 3.12599 0.00058 0.00000 0.01775 0.01725 -3.13995 D9 0.11195 -0.00234 0.00000 -0.10192 -0.10221 0.00974 D10 -3.14159 -0.00069 0.00000 -0.02905 -0.02888 3.11271 D11 -3.08100 -0.00040 0.00000 -0.01882 -0.01899 -3.09999 D12 -0.05136 0.00125 0.00000 0.05405 0.05434 0.00298 D13 3.08212 0.00137 0.00000 0.05618 0.05625 3.13838 D14 -0.01113 0.00104 0.00000 0.03840 0.03846 0.02733 D15 -0.01674 0.00096 0.00000 0.04045 0.04043 0.02369 D16 -3.10999 0.00062 0.00000 0.02268 0.02263 -3.08736 D17 -3.05503 -0.00186 0.00000 -0.07738 -0.07746 -3.13249 D18 -0.00750 0.00221 0.00000 0.10397 0.10407 0.09657 D19 0.02108 -0.00126 0.00000 -0.05334 -0.05325 -0.03217 D20 3.06861 0.00281 0.00000 0.12801 0.12828 -3.08629 D21 0.00489 -0.00022 0.00000 -0.00929 -0.00941 -0.00452 D22 3.13147 -0.00057 0.00000 -0.02393 -0.02394 3.10753 D23 3.07092 0.00035 0.00000 0.01864 0.01847 3.08938 D24 -0.08569 0.00000 0.00000 0.00400 0.00394 -0.08175 D25 -0.02378 0.00025 0.00000 0.01464 0.01470 -0.00908 D26 3.11252 -0.00019 0.00000 -0.00038 -0.00063 3.11189 D27 -3.09050 -0.00034 0.00000 -0.01318 -0.01301 -3.10350 D28 0.04580 -0.00078 0.00000 -0.02820 -0.02834 0.01746 D29 -1.83696 0.00131 0.00000 0.08324 0.08306 -1.75390 D30 2.35314 0.00172 0.00000 0.07511 0.07530 2.42844 D31 0.34900 0.00062 0.00000 0.06700 0.06704 0.41604 D32 1.20951 0.00137 0.00000 0.08712 0.08690 1.29642 D33 -0.88357 0.00179 0.00000 0.07899 0.07914 -0.80443 D34 -2.88771 0.00069 0.00000 0.07088 0.07089 -2.81682 D35 0.05140 -0.00143 0.00000 -0.06326 -0.06358 -0.01218 D36 -3.08564 -0.00107 0.00000 -0.05040 -0.05063 -3.13627 D37 -3.01259 -0.00174 0.00000 -0.06737 -0.06770 -3.08029 D38 0.13355 -0.00138 0.00000 -0.05452 -0.05474 0.07881 D39 3.06654 0.00037 0.00000 0.02400 0.02474 3.09128 D40 0.84462 0.00002 0.00000 0.07800 0.07780 0.92242 D41 -1.18158 -0.00100 0.00000 0.03055 0.03003 -1.15155 D42 -1.16007 0.00147 0.00000 0.04494 0.04567 -1.11440 D43 2.90120 0.00112 0.00000 0.09893 0.09873 2.99993 D44 0.87499 0.00010 0.00000 0.05149 0.05096 0.92595 D45 0.88656 0.00167 0.00000 0.04454 0.04526 0.93182 D46 -1.33536 0.00132 0.00000 0.09854 0.09833 -1.23704 D47 2.92162 0.00030 0.00000 0.05109 0.05055 2.97217 D48 -1.11170 0.00017 0.00000 0.01452 0.01428 -1.09742 D49 3.09504 -0.00014 0.00000 0.00950 0.00927 3.10432 D50 1.00029 0.00014 0.00000 0.01392 0.01368 1.01397 D51 1.12939 -0.00044 0.00000 -0.04014 -0.03979 1.08959 D52 -0.94705 -0.00076 0.00000 -0.04515 -0.04480 -0.99186 D53 -3.04181 -0.00048 0.00000 -0.04074 -0.04039 -3.08220 D54 -3.10756 0.00016 0.00000 -0.01140 -0.01151 -3.11907 D55 1.09919 -0.00016 0.00000 -0.01641 -0.01652 1.08267 D56 -0.99557 0.00012 0.00000 -0.01200 -0.01211 -1.00768 D57 1.19890 -0.00436 0.00000 -0.06921 -0.06947 1.12943 D58 -0.89976 -0.00486 0.00000 -0.07739 -0.07765 -0.97741 D59 -3.00824 -0.00394 0.00000 -0.06279 -0.06304 -3.07128 D60 -1.05115 0.00328 0.00000 0.02662 0.02698 -1.02417 D61 3.13338 0.00278 0.00000 0.01844 0.01880 -3.13100 D62 1.02490 0.00369 0.00000 0.03304 0.03341 1.05831 D63 -3.09779 0.00068 0.00000 0.00006 -0.00006 -3.09785 D64 1.08674 0.00018 0.00000 -0.00812 -0.00824 1.07850 D65 -1.02174 0.00110 0.00000 0.00648 0.00637 -1.01537 D66 -0.01878 0.00115 0.00000 0.04939 0.04938 0.03061 D67 -3.13380 0.00102 0.00000 0.04134 0.04130 -3.09250 D68 -3.08007 -0.00240 0.00000 -0.10576 -0.10528 3.09784 D69 0.08809 -0.00254 0.00000 -0.11380 -0.11336 -0.02527 D70 0.00906 -0.00061 0.00000 -0.02606 -0.02593 -0.01687 D71 -3.11716 -0.00025 0.00000 -0.01106 -0.01105 -3.12821 D72 3.11931 -0.00043 0.00000 -0.01652 -0.01635 3.10296 D73 -0.00691 -0.00008 0.00000 -0.00152 -0.00147 -0.00838 D74 -1.33335 -0.00009 0.00000 -0.00239 -0.00235 -1.33570 D75 0.75064 0.00003 0.00000 -0.00002 0.00002 0.75066 D76 2.76360 0.00003 0.00000 -0.00043 -0.00040 2.76320 D77 1.84112 -0.00026 0.00000 -0.01234 -0.01238 1.82874 D78 -2.35808 -0.00015 0.00000 -0.00997 -0.01001 -2.36809 D79 -0.34512 -0.00015 0.00000 -0.01038 -0.01042 -0.35555 D80 0.03011 0.00034 0.00000 0.01436 0.01430 0.04441 D81 -3.08741 0.00033 0.00000 0.01407 0.01401 -3.07340 D82 -3.12963 -0.00009 0.00000 -0.00335 -0.00329 -3.13292 D83 0.03604 -0.00009 0.00000 -0.00364 -0.00358 0.03245 D84 3.06039 0.00009 0.00000 0.00012 0.00012 3.06051 D85 -1.04665 0.00001 0.00000 -0.00092 -0.00092 -1.04758 D86 1.03012 0.00005 0.00000 -0.00032 -0.00031 1.02980 D87 0.99966 -0.00012 0.00000 -0.00340 -0.00340 0.99626 D88 -3.10738 -0.00020 0.00000 -0.00444 -0.00444 -3.11182 D89 -1.03061 -0.00015 0.00000 -0.00384 -0.00384 -1.03444 D90 -1.05203 0.00009 0.00000 -0.00073 -0.00073 -1.05276 D91 1.12411 0.00001 0.00000 -0.00177 -0.00177 1.12234 D92 -3.08230 0.00005 0.00000 -0.00117 -0.00117 -3.08347 D93 -0.98482 0.00000 0.00000 -0.00024 -0.00024 -0.98507 D94 -3.07905 0.00003 0.00000 0.00028 0.00028 -3.07878 D95 1.11856 0.00003 0.00000 0.00023 0.00023 1.11879 D96 3.10221 -0.00003 0.00000 0.00014 0.00014 3.10236 D97 1.00798 0.00000 0.00000 0.00066 0.00066 1.00865 D98 -1.07759 0.00000 0.00000 0.00062 0.00062 -1.07697 D99 1.02397 -0.00002 0.00000 -0.00008 -0.00008 1.02390 D100 -1.07026 0.00001 0.00000 0.00044 0.00044 -1.06981 D101 3.12736 0.00001 0.00000 0.00040 0.00040 3.12776 D102 -1.12886 0.00000 0.00000 0.00005 0.00005 -1.12881 D103 3.06770 0.00000 0.00000 0.00010 0.00010 3.06781 D104 0.98117 0.00005 0.00000 0.00089 0.00089 0.98206 D105 1.02416 -0.00003 0.00000 -0.00073 -0.00073 1.02342 D106 -1.06247 -0.00003 0.00000 -0.00068 -0.00068 -1.06314 D107 3.13419 0.00002 0.00000 0.00011 0.00011 3.13429 D108 3.09959 -0.00002 0.00000 -0.00042 -0.00042 3.09916 D109 1.01297 -0.00002 0.00000 -0.00037 -0.00037 1.01260 D110 -1.07357 0.00003 0.00000 0.00042 0.00042 -1.07315 D111 -3.12110 -0.00001 0.00000 -0.00055 -0.00055 -3.12164 D112 0.01957 0.00000 0.00000 0.00000 0.00000 0.01956 D113 -0.00001 0.00000 0.00000 -0.00029 -0.00029 -0.00031 D114 3.14065 0.00001 0.00000 0.00025 0.00025 3.14090 D115 3.11830 0.00003 0.00000 0.00111 0.00111 3.11940 D116 -0.00212 0.00002 0.00000 0.00085 0.00085 -0.00127 D117 0.00292 -0.00002 0.00000 -0.00062 -0.00062 0.00230 D118 -3.13884 0.00001 0.00000 0.00050 0.00050 -3.13834 D119 -3.13772 -0.00003 0.00000 -0.00118 -0.00118 -3.13890 D120 0.00371 0.00000 0.00000 -0.00006 -0.00006 0.00365 D121 0.00381 -0.00003 0.00000 -0.00122 -0.00122 0.00259 D122 -3.14112 -0.00004 0.00000 -0.00136 -0.00136 3.14070 D123 -0.00450 0.00003 0.00000 0.00127 0.00127 -0.00324 D124 3.13725 0.00000 0.00000 0.00015 0.00015 3.13740 D125 3.14079 0.00004 0.00000 0.00143 0.00143 -3.14096 D126 -0.00064 0.00001 0.00000 0.00032 0.00032 -0.00032 D127 3.05936 0.00144 0.00000 0.04829 0.04753 3.10689 D128 -0.04509 0.00052 0.00000 0.01646 0.01586 -0.02923 D129 0.01452 -0.00047 0.00000 -0.01663 -0.01650 -0.00199 D130 -3.08993 -0.00140 0.00000 -0.04845 -0.04818 -3.13811 D131 -3.05318 -0.00092 0.00000 -0.05024 -0.05105 -3.10423 D132 -0.00956 0.00037 0.00000 0.01299 0.01292 0.00336 D133 -0.01330 0.00034 0.00000 0.01242 0.01232 -0.00098 D134 3.13233 -0.00013 0.00000 -0.00319 -0.00316 3.12917 D135 3.09011 0.00128 0.00000 0.04510 0.04487 3.13498 D136 -0.04745 0.00081 0.00000 0.02949 0.02939 -0.01805 D137 0.00556 -0.00006 0.00000 -0.00210 -0.00198 0.00358 D138 -3.14045 -0.00045 0.00000 -0.01507 -0.01501 3.12773 D139 -3.14006 0.00041 0.00000 0.01348 0.01348 -3.12658 D140 -0.00288 0.00003 0.00000 0.00051 0.00045 -0.00243 D141 0.00231 -0.00017 0.00000 -0.00623 -0.00630 -0.00399 D142 -3.13532 0.00018 0.00000 0.00544 0.00543 -3.12989 Item Value Threshold Converged? Maximum Force 0.010307 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.548057 0.001800 NO RMS Displacement 0.114237 0.001200 NO Predicted change in Energy=-5.009409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738070 0.380570 -0.179202 2 6 0 -0.376335 0.598089 0.048887 3 6 0 0.339914 -0.620270 -0.104247 4 7 0 -1.869606 -0.969603 -0.520873 5 8 0 -0.501891 -2.840039 -0.753525 6 6 0 -3.049099 -1.784837 -0.802694 7 6 0 -3.495634 -2.669600 0.381693 8 1 0 -2.791885 -2.427219 -1.651838 9 1 0 -3.864820 -1.141773 -1.128459 10 6 0 -4.773787 -3.422151 0.003366 11 1 0 -5.605244 -2.731451 -0.191549 12 1 0 -5.075093 -4.080553 0.824912 13 1 0 -4.634924 -4.042480 -0.890202 14 6 0 -3.687494 -1.873740 1.682493 15 1 0 -2.696831 -3.406069 0.541440 16 1 0 -4.508437 -1.149631 1.592290 17 1 0 -2.784220 -1.321671 1.959762 18 1 0 -3.933497 -2.550197 2.508439 19 6 0 0.578309 1.639889 0.352928 20 7 0 1.840873 0.961153 0.408766 21 6 0 1.701585 -0.397644 0.120520 22 8 0 0.474084 2.836448 0.619869 23 6 0 3.019117 1.753708 0.766174 24 6 0 3.554457 2.648763 -0.373238 25 1 0 2.713590 2.397120 1.597413 26 1 0 3.800349 1.092094 1.142327 27 6 0 4.708960 3.505657 0.166052 28 1 0 4.398023 4.100768 1.032909 29 1 0 5.069464 4.198699 -0.602214 30 1 0 5.558795 2.881313 0.472645 31 6 0 3.978230 1.860616 -1.618590 32 1 0 2.731712 3.318192 -0.649752 33 1 0 4.830532 1.203029 -1.408911 34 1 0 4.277726 2.547023 -2.419107 35 1 0 3.161373 1.241117 -2.004663 36 6 0 2.738322 -1.404828 0.093650 37 6 0 2.514559 -2.740868 -0.214300 38 16 0 4.446011 -1.166097 0.467531 39 6 0 4.797972 -2.836631 0.205545 40 6 0 3.679515 -3.543139 -0.151208 41 1 0 1.528581 -3.112117 -0.475836 42 1 0 3.686566 -4.606371 -0.363992 43 6 0 -2.770486 1.393490 -0.100795 44 6 0 -2.524058 2.725643 0.204750 45 6 0 -3.681200 3.542746 0.180832 46 1 0 -1.525770 3.085536 0.432586 47 6 0 -4.818841 2.852114 -0.141976 48 1 0 -3.669786 4.603427 0.405858 49 16 0 -4.493742 1.177852 -0.418751 50 1 0 -5.832897 3.221519 -0.220272 51 6 0 -0.605539 -1.645160 -0.480354 52 1 0 5.811592 -3.195008 0.328008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2330807 0.1082236 0.0776022 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2968.2578614027 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.38D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004930 0.002176 -0.000418 Ang= 0.62 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.13048776 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204909 0.000213419 0.003002157 2 6 -0.001165697 0.001209740 0.001820386 3 6 0.000088299 0.000728051 0.001719614 4 7 -0.000600422 0.000613999 -0.002659683 5 8 -0.000518427 -0.001059512 -0.000430485 6 6 0.001591571 -0.000045346 -0.001129700 7 6 -0.001392708 0.001478312 -0.001878835 8 1 -0.000572413 0.000330665 -0.000972858 9 1 0.001362542 0.002305779 0.000099436 10 6 0.000839072 -0.001520095 0.000191076 11 1 -0.000327634 0.000064661 -0.000237249 12 1 0.001037367 -0.000964171 0.000469646 13 1 -0.000178216 0.000124090 0.000069516 14 6 0.001582419 -0.000107782 0.001465814 15 1 0.000618999 0.000978761 -0.000076181 16 1 -0.000659868 -0.000597437 -0.000053419 17 1 -0.000378840 -0.000356297 -0.000490135 18 1 -0.000210024 -0.000167968 -0.000301210 19 6 0.000275968 -0.004116913 -0.010490880 20 7 -0.000371516 0.001225242 0.003073644 21 6 -0.000080988 -0.000208947 -0.001419841 22 8 -0.001035535 0.001776335 0.002922086 23 6 -0.000113306 0.000053369 0.000882391 24 6 -0.000182347 -0.000388582 -0.000278095 25 1 0.000367901 -0.000175659 0.000138148 26 1 0.000084301 -0.000253775 -0.000004833 27 6 0.000066400 0.000092445 0.000027182 28 1 -0.000008173 0.000008132 0.000010943 29 1 -0.000020562 0.000004969 0.000001116 30 1 0.000068338 0.000014396 -0.000008386 31 6 -0.000074767 0.000167302 0.000152915 32 1 0.000232811 0.000263160 0.000081441 33 1 0.000157595 0.000145036 -0.000022921 34 1 0.000013518 0.000016513 0.000028365 35 1 -0.000028449 -0.000015513 0.000005378 36 6 0.000020352 -0.000077754 -0.000002985 37 6 0.000016163 0.000034401 0.000106319 38 16 0.000046293 -0.000047357 -0.000078410 39 6 0.000025901 -0.000035704 -0.000078569 40 6 0.000029124 -0.000012273 0.000071311 41 1 0.000068845 -0.000064268 0.000004182 42 1 0.000010921 -0.000000610 0.000005470 43 6 0.000315994 -0.000853924 0.002036778 44 6 0.000309794 0.000654591 -0.000357763 45 6 -0.000747701 -0.000288055 -0.000761119 46 1 0.000211462 0.000349946 -0.000064788 47 6 -0.000201756 -0.000827644 -0.000285153 48 1 -0.000147717 0.000103914 0.000345586 49 16 -0.000546670 -0.002089980 0.001029101 50 1 -0.000008295 -0.000140480 0.000221478 51 6 -0.000082544 0.001453114 0.002126017 52 1 0.000007718 0.000005706 -0.000024002 ------------------------------------------------------------------- Cartesian Forces: Max 0.010490880 RMS 0.001230408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008968540 RMS 0.001169982 Search for a local minimum. Step number 2 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.78D-03 DEPred=-5.01D-03 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 5.0454D-01 1.5033D+00 Trust test= 5.56D-01 RLast= 5.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00288 0.00298 0.00302 Eigenvalues --- 0.00323 0.00839 0.00857 0.01221 0.01248 Eigenvalues --- 0.01352 0.01415 0.01464 0.01485 0.01490 Eigenvalues --- 0.01551 0.01554 0.01614 0.01633 0.01670 Eigenvalues --- 0.01749 0.01789 0.01814 0.01956 0.02015 Eigenvalues --- 0.02021 0.02091 0.02100 0.02114 0.02117 Eigenvalues --- 0.02260 0.02264 0.02531 0.03379 0.03496 Eigenvalues --- 0.03902 0.04044 0.04555 0.04569 0.04935 Eigenvalues --- 0.05019 0.05325 0.05336 0.05341 0.05353 Eigenvalues --- 0.05366 0.05394 0.05493 0.05515 0.05545 Eigenvalues --- 0.05570 0.09686 0.09747 0.12919 0.13052 Eigenvalues --- 0.15306 0.15998 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16114 0.16519 Eigenvalues --- 0.16645 0.17272 0.21978 0.22099 0.22127 Eigenvalues --- 0.22136 0.23772 0.23795 0.24625 0.24848 Eigenvalues --- 0.24906 0.24933 0.24978 0.24980 0.24989 Eigenvalues --- 0.24992 0.24993 0.24994 0.24994 0.27558 Eigenvalues --- 0.28142 0.28592 0.28649 0.28831 0.28887 Eigenvalues --- 0.28930 0.29106 0.30821 0.31852 0.31989 Eigenvalues --- 0.33504 0.33892 0.34051 0.34055 0.34074 Eigenvalues --- 0.34083 0.34085 0.34102 0.34107 0.34160 Eigenvalues --- 0.34168 0.34185 0.34263 0.34283 0.34402 Eigenvalues --- 0.34451 0.34727 0.34874 0.35336 0.35432 Eigenvalues --- 0.35476 0.35478 0.35489 0.35746 0.35753 Eigenvalues --- 0.36333 0.36567 0.36776 0.37354 0.38629 Eigenvalues --- 0.38823 0.39130 0.40680 0.41602 0.41764 Eigenvalues --- 0.44077 0.44697 0.45163 0.45168 0.45413 Eigenvalues --- 0.45869 0.49457 0.49539 0.91150 0.91290 RFO step: Lambda=-2.01761521D-03 EMin= 2.29924490D-03 Quartic linear search produced a step of -0.23656. Iteration 1 RMS(Cart)= 0.08224113 RMS(Int)= 0.00214933 Iteration 2 RMS(Cart)= 0.00394737 RMS(Int)= 0.00010378 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00010370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64134 0.00166 -0.00186 0.00627 0.00431 2.64565 R2 2.64360 -0.00425 -0.00108 -0.00529 -0.00631 2.63729 R3 2.73719 -0.00282 -0.00123 -0.00310 -0.00433 2.73286 R4 2.68638 0.00045 -0.00018 0.00195 0.00172 2.68809 R5 2.73138 0.00046 -0.00035 0.00155 0.00121 2.73259 R6 2.64172 -0.00018 0.00025 -0.00061 -0.00033 2.64139 R7 2.72916 0.00054 0.00082 -0.00026 0.00058 2.72973 R8 2.76135 0.00103 0.00200 -0.00164 0.00037 2.76172 R9 2.70956 -0.00001 0.00172 -0.00374 -0.00188 2.70767 R10 2.32452 0.00097 -0.00010 0.00098 0.00088 2.32540 R11 2.91837 0.00151 0.00249 -0.00061 0.00188 2.92025 R12 2.06997 -0.00081 -0.00094 0.00001 -0.00094 2.06903 R13 2.05716 0.00237 0.00130 0.00266 0.00395 2.06111 R14 2.89266 0.00247 0.00192 0.00272 0.00464 2.89731 R15 2.90446 -0.00106 -0.00038 -0.00202 -0.00240 2.90205 R16 2.07525 -0.00108 0.00135 -0.00490 -0.00356 2.07170 R17 2.07559 -0.00026 -0.00084 0.00101 0.00017 2.07575 R18 2.06941 0.00051 0.00051 0.00016 0.00067 2.07009 R19 2.07229 0.00002 -0.00085 0.00163 0.00078 2.07307 R20 2.07562 -0.00089 -0.00104 0.00002 -0.00103 2.07459 R21 2.06799 0.00023 -0.00035 0.00115 0.00080 2.06879 R22 2.07035 0.00030 0.00037 -0.00003 0.00033 2.07068 R23 2.71086 -0.00058 0.00010 -0.00148 -0.00144 2.70942 R24 2.32511 0.00074 -0.00043 0.00141 0.00098 2.32609 R25 2.63806 -0.00019 0.00032 -0.00103 -0.00074 2.63731 R26 2.76710 -0.00073 -0.00038 -0.00077 -0.00116 2.76595 R27 2.73192 -0.00005 -0.00002 -0.00006 -0.00008 2.73185 R28 2.91898 0.00014 -0.00017 0.00067 0.00051 2.91949 R29 2.06861 -0.00009 -0.00001 -0.00017 -0.00018 2.06843 R30 2.06106 0.00008 0.00004 0.00010 0.00014 2.06119 R31 2.90181 -0.00002 -0.00007 0.00010 0.00002 2.90183 R32 2.89792 -0.00002 -0.00002 -0.00002 -0.00004 2.89788 R33 2.07139 0.00035 0.00024 0.00032 0.00056 2.07195 R34 2.07206 -0.00001 -0.00004 0.00006 0.00002 2.07208 R35 2.07052 0.00001 -0.00001 0.00004 0.00003 2.07056 R36 2.07528 -0.00006 -0.00004 -0.00007 -0.00010 2.07518 R37 2.07251 -0.00021 -0.00002 -0.00042 -0.00044 2.07208 R38 2.07154 0.00003 0.00001 0.00004 0.00005 2.07159 R39 2.07017 -0.00001 0.00000 -0.00003 -0.00002 2.07014 R40 2.62523 0.00006 0.00000 0.00009 0.00009 2.62532 R41 3.33417 -0.00007 0.00003 -0.00021 -0.00019 3.33398 R42 2.67564 -0.00005 -0.00004 -0.00001 -0.00005 2.67559 R43 2.05136 0.00009 -0.00001 0.00019 0.00019 2.05154 R44 3.26392 0.00004 -0.00004 0.00015 0.00011 3.26403 R45 2.58925 0.00003 0.00001 0.00001 0.00002 2.58928 R46 2.04480 -0.00001 0.00000 -0.00002 -0.00001 2.04478 R47 2.04910 0.00000 0.00000 0.00001 0.00000 2.04911 R48 2.62442 0.00018 -0.00067 0.00156 0.00087 2.62529 R49 3.33643 -0.00068 -0.00146 0.00099 -0.00047 3.33596 R50 2.67729 -0.00082 0.00014 -0.00163 -0.00149 2.67579 R51 2.05104 -0.00004 -0.00043 0.00071 0.00029 2.05132 R52 2.58789 0.00090 0.00029 0.00078 0.00108 2.58897 R53 2.04912 0.00000 -0.00001 0.00003 0.00002 2.04914 R54 3.26515 -0.00030 0.00029 -0.00128 -0.00098 3.26417 R55 2.04484 -0.00004 -0.00003 -0.00002 -0.00005 2.04479 A1 1.85632 0.00160 0.00217 0.00001 0.00229 1.85861 A2 2.18554 0.00738 0.00193 0.01832 0.02046 2.20600 A3 2.24099 -0.00897 -0.00423 -0.01857 -0.02259 2.21839 A4 1.91762 -0.00203 -0.00084 -0.00371 -0.00463 1.91299 A5 2.48154 0.00258 -0.00046 0.00748 0.00728 2.48883 A6 1.88349 -0.00056 0.00110 -0.00371 -0.00274 1.88076 A7 1.91449 0.00025 -0.00086 0.00248 0.00145 1.91593 A8 1.88223 0.00051 0.00036 0.00182 0.00218 1.88441 A9 2.48578 -0.00075 0.00025 -0.00381 -0.00336 2.48242 A10 2.29356 -0.00445 -0.00429 -0.00363 -0.00821 2.28535 A11 1.94436 0.00055 -0.00152 0.00389 0.00230 1.94666 A12 2.04227 0.00395 0.00576 0.00254 0.00802 2.05030 A13 1.98789 0.00468 0.00902 -0.00112 0.00788 1.99578 A14 1.86205 -0.00207 -0.00756 0.00101 -0.00657 1.85548 A15 1.91027 -0.00185 -0.00026 -0.00274 -0.00301 1.90726 A16 1.90333 -0.00144 -0.00152 -0.00533 -0.00690 1.89643 A17 1.92972 -0.00060 -0.00209 0.00811 0.00606 1.93579 A18 1.86544 0.00103 0.00182 -0.00020 0.00165 1.86709 A19 1.91086 -0.00139 0.01789 -0.04030 -0.02240 1.88845 A20 1.96981 0.00175 0.00001 0.00994 0.01025 1.98007 A21 1.86027 -0.00026 -0.01169 0.01936 0.00752 1.86779 A22 1.93854 0.00001 -0.00140 0.00369 0.00269 1.94124 A23 1.88980 0.00030 -0.00292 0.00182 -0.00131 1.88849 A24 1.89119 -0.00045 -0.00340 0.00662 0.00327 1.89446 A25 1.94636 -0.00069 -0.00029 -0.00320 -0.00350 1.94286 A26 1.91762 0.00218 0.00096 0.00963 0.01059 1.92820 A27 1.95386 -0.00062 0.00040 -0.00440 -0.00401 1.94985 A28 1.87857 -0.00058 -0.00130 0.00135 0.00005 1.87861 A29 1.88282 0.00035 0.00005 -0.00097 -0.00094 1.88188 A30 1.88183 -0.00069 0.00011 -0.00237 -0.00225 1.87958 A31 1.94461 0.00008 -0.00075 0.00293 0.00218 1.94679 A32 1.95263 0.00016 0.00004 0.00053 0.00056 1.95319 A33 1.92448 -0.00006 -0.00106 0.00074 -0.00033 1.92415 A34 1.88090 0.00013 -0.00113 0.00453 0.00340 1.88430 A35 1.87668 0.00003 -0.00028 0.00094 0.00066 1.87735 A36 1.88159 -0.00035 0.00329 -0.01000 -0.00672 1.87487 A37 1.82189 0.00024 -0.00052 0.00293 0.00175 1.82363 A38 2.33318 0.00110 -0.00045 0.00504 0.00451 2.33769 A39 2.12497 -0.00109 0.00085 -0.00394 -0.00316 2.12181 A40 1.94409 0.00022 0.00004 0.00041 -0.00001 1.94408 A41 2.05060 -0.00089 -0.00037 -0.00199 -0.00215 2.04845 A42 2.28831 0.00066 0.00028 0.00139 0.00185 2.29016 A43 1.86022 -0.00009 0.00033 -0.00048 -0.00053 1.85968 A44 2.19517 -0.00059 -0.00006 -0.00157 -0.00150 2.19367 A45 2.22737 0.00069 -0.00019 0.00246 0.00240 2.22977 A46 1.99595 0.00033 -0.00053 0.00194 0.00141 1.99736 A47 1.85344 -0.00039 -0.00042 -0.00389 -0.00431 1.84914 A48 1.90944 -0.00023 0.00010 0.00039 0.00048 1.90992 A49 1.89260 -0.00018 0.00002 -0.00238 -0.00235 1.89025 A50 1.93656 0.00031 0.00059 0.00294 0.00352 1.94008 A51 1.86982 0.00012 0.00023 0.00057 0.00080 1.87062 A52 1.90166 -0.00010 0.00007 0.00009 0.00016 1.90182 A53 1.97904 0.00033 -0.00007 0.00248 0.00241 1.98146 A54 1.85441 -0.00007 -0.00001 -0.00056 -0.00057 1.85384 A55 1.94361 -0.00010 0.00019 -0.00027 -0.00008 1.94353 A56 1.88822 0.00001 -0.00011 -0.00115 -0.00127 1.88695 A57 1.89277 -0.00009 -0.00008 -0.00078 -0.00085 1.89191 A58 1.94691 0.00001 -0.00001 0.00007 0.00006 1.94697 A59 1.93273 0.00003 0.00003 0.00010 0.00013 1.93286 A60 1.94186 -0.00003 -0.00019 0.00019 0.00001 1.94187 A61 1.88004 -0.00001 0.00009 -0.00019 -0.00010 1.87994 A62 1.88314 0.00000 0.00002 -0.00011 -0.00009 1.88305 A63 1.87627 0.00001 0.00007 -0.00009 -0.00001 1.87626 A64 1.94728 -0.00010 -0.00016 -0.00020 -0.00036 1.94692 A65 1.92487 0.00001 0.00016 -0.00023 -0.00007 1.92480 A66 1.95065 0.00005 -0.00004 0.00036 0.00032 1.95097 A67 1.87836 0.00003 0.00001 0.00004 0.00005 1.87841 A68 1.88366 0.00002 -0.00005 0.00016 0.00011 1.88377 A69 1.87597 -0.00002 0.00008 -0.00014 -0.00005 1.87592 A70 2.16353 -0.00028 -0.00002 -0.00082 -0.00084 2.16269 A71 2.20917 0.00024 -0.00005 0.00079 0.00074 2.20991 A72 1.91028 0.00004 0.00007 -0.00001 0.00005 1.91033 A73 1.98507 -0.00001 -0.00004 0.00006 0.00001 1.98508 A74 2.12777 0.00003 -0.00003 0.00019 0.00016 2.12793 A75 2.17035 -0.00002 0.00007 -0.00025 -0.00018 2.17017 A76 1.60502 -0.00003 -0.00007 0.00003 -0.00004 1.60498 A77 1.95182 0.00003 0.00007 -0.00003 0.00004 1.95186 A78 2.08754 -0.00003 -0.00003 -0.00004 -0.00007 2.08747 A79 2.24381 0.00000 -0.00003 0.00006 0.00003 2.24385 A80 1.97257 -0.00003 -0.00002 -0.00006 -0.00007 1.97250 A81 2.15579 0.00000 0.00002 -0.00004 -0.00002 2.15577 A82 2.15482 0.00002 0.00000 0.00010 0.00010 2.15491 A83 2.16064 0.00422 0.00288 0.00690 0.00985 2.17048 A84 2.21496 -0.00590 -0.00574 -0.00698 -0.01266 2.20230 A85 1.90706 0.00168 0.00192 0.00137 0.00331 1.91038 A86 1.98732 -0.00121 -0.00117 -0.00167 -0.00284 1.98448 A87 2.12640 0.00103 0.00065 0.00255 0.00323 2.12963 A88 2.16945 0.00018 0.00036 -0.00078 -0.00039 2.16906 A89 1.97319 0.00000 -0.00024 0.00056 0.00033 1.97352 A90 2.15562 -0.00010 0.00026 -0.00102 -0.00076 2.15486 A91 2.15432 0.00011 0.00000 0.00044 0.00045 2.15476 A92 1.94994 0.00066 0.00056 0.00112 0.00169 1.95163 A93 2.24387 -0.00013 -0.00024 0.00030 0.00006 2.24393 A94 2.08924 -0.00052 -0.00029 -0.00140 -0.00169 2.08755 A95 1.60725 -0.00113 -0.00110 -0.00138 -0.00249 1.60477 A96 1.82362 -0.00058 -0.00045 -0.00117 -0.00157 1.82205 A97 2.33508 -0.00021 -0.00175 0.00297 0.00111 2.33619 A98 2.12431 0.00080 0.00224 -0.00150 0.00063 2.12494 D1 -0.03421 0.00156 0.01818 0.02323 0.04134 0.00713 D2 3.06562 0.00127 0.01243 0.02564 0.03792 3.10355 D3 3.13340 0.00120 0.00194 0.03263 0.03455 -3.11523 D4 -0.04995 0.00091 -0.00381 0.03503 0.03114 -0.01881 D5 3.08303 -0.00056 -0.02135 0.02346 0.00193 3.08497 D6 0.02877 -0.00153 -0.02081 -0.01760 -0.03846 -0.00969 D7 -0.08568 0.00015 -0.00462 0.01442 0.00964 -0.07604 D8 -3.13995 -0.00082 -0.00408 -0.02664 -0.03075 3.11249 D9 0.00974 -0.00016 0.02418 -0.05883 -0.03452 -0.02477 D10 3.11271 0.00008 0.00683 -0.01144 -0.00466 3.10805 D11 -3.09999 -0.00085 0.00449 -0.04780 -0.04325 3.13995 D12 0.00298 -0.00060 -0.01285 -0.00041 -0.01340 -0.01042 D13 3.13838 -0.00094 -0.01331 -0.00962 -0.02292 3.11546 D14 0.02733 -0.00104 -0.00910 -0.02034 -0.02945 -0.00213 D15 0.02369 -0.00085 -0.00956 -0.01147 -0.02102 0.00267 D16 -3.08736 -0.00095 -0.00535 -0.02218 -0.02755 -3.11491 D17 -3.13249 0.00191 0.01832 0.03545 0.05379 -3.07870 D18 0.09657 -0.00154 -0.02462 -0.02012 -0.04504 0.05153 D19 -0.03217 0.00160 0.01260 0.03782 0.05038 0.01821 D20 -3.08629 -0.00186 -0.03035 -0.01775 -0.04845 -3.13475 D21 -0.00452 -0.00032 0.00223 -0.02096 -0.01865 -0.02318 D22 3.10753 0.00015 0.00566 -0.00671 -0.00106 3.10647 D23 3.08938 -0.00010 -0.00437 -0.00396 -0.00826 3.08112 D24 -0.08175 0.00036 -0.00093 0.01030 0.00934 -0.07242 D25 -0.00908 0.00003 -0.00348 0.00887 0.00548 -0.00360 D26 3.11189 0.00077 0.00015 0.02673 0.02691 3.13879 D27 -3.10350 -0.00018 0.00308 -0.00796 -0.00479 -3.10829 D28 0.01746 0.00056 0.00670 0.00990 0.01663 0.03409 D29 -1.75390 -0.00112 -0.01965 0.00693 -0.01269 -1.76659 D30 2.42844 -0.00074 -0.01781 0.01358 -0.00427 2.42417 D31 0.41604 0.00007 -0.01586 0.01465 -0.00124 0.41480 D32 1.29642 -0.00027 -0.02056 0.04987 0.02938 1.32579 D33 -0.80443 0.00011 -0.01872 0.05653 0.03779 -0.76664 D34 -2.81682 0.00093 -0.01677 0.05759 0.04082 -2.77600 D35 -0.01218 0.00093 0.01504 0.00534 0.02045 0.00827 D36 -3.13627 0.00032 0.01198 -0.00989 0.00227 -3.13400 D37 -3.08029 0.00055 0.01601 -0.02886 -0.01308 -3.09336 D38 0.07881 -0.00006 0.01295 -0.04408 -0.03126 0.04755 D39 3.09128 0.00103 -0.00585 0.11162 0.10562 -3.08629 D40 0.92242 0.00081 -0.01840 0.12999 0.11168 1.03411 D41 -1.15155 0.00053 -0.00710 0.10368 0.09668 -1.05487 D42 -1.11440 0.00040 -0.01080 0.10846 0.09748 -1.01692 D43 2.99993 0.00019 -0.02336 0.12682 0.10355 3.10348 D44 0.92595 -0.00010 -0.01206 0.10052 0.08855 1.01450 D45 0.93182 0.00044 -0.01071 0.10974 0.09884 1.03066 D46 -1.23704 0.00023 -0.02326 0.12810 0.10491 -1.13213 D47 2.97217 -0.00006 -0.01196 0.10180 0.08991 3.06208 D48 -1.09742 -0.00056 -0.00338 -0.01550 -0.01883 -1.11625 D49 3.10432 -0.00083 -0.00219 -0.02146 -0.02360 3.08072 D50 1.01397 -0.00103 -0.00324 -0.02210 -0.02526 0.98870 D51 1.08959 0.00069 0.00941 -0.02926 -0.01991 1.06969 D52 -0.99186 0.00041 0.01060 -0.03522 -0.02468 -1.01653 D53 -3.08220 0.00022 0.00956 -0.03585 -0.02634 -3.10855 D54 -3.11907 0.00033 0.00272 -0.01785 -0.01513 -3.13420 D55 1.08267 0.00005 0.00391 -0.02380 -0.01990 1.06277 D56 -1.00768 -0.00014 0.00287 -0.02444 -0.02157 -1.02925 D57 1.12943 -0.00029 0.01643 -0.04537 -0.02889 1.10054 D58 -0.97741 -0.00062 0.01837 -0.05360 -0.03519 -1.01260 D59 -3.07128 -0.00025 0.01491 -0.04182 -0.02687 -3.09815 D60 -1.02417 0.00023 -0.00638 -0.00260 -0.00906 -1.03322 D61 -3.13100 -0.00009 -0.00445 -0.01083 -0.01535 3.13683 D62 1.05831 0.00028 -0.00790 0.00094 -0.00703 1.05128 D63 -3.09785 0.00014 0.00001 -0.01114 -0.01109 -3.10894 D64 1.07850 -0.00018 0.00195 -0.01937 -0.01739 1.06111 D65 -1.01537 0.00019 -0.00151 -0.00759 -0.00907 -1.02444 D66 0.03061 -0.00185 -0.01168 -0.05252 -0.06423 -0.03363 D67 -3.09250 -0.00160 -0.00977 -0.04295 -0.05272 3.13796 D68 3.09784 0.00121 0.02490 -0.00477 0.01973 3.11757 D69 -0.02527 0.00147 0.02682 0.00480 0.03124 0.00597 D70 -0.01687 0.00138 0.00613 0.04660 0.05265 0.03578 D71 -3.12821 0.00094 0.00261 0.03209 0.03467 -3.09354 D72 3.10296 0.00106 0.00387 0.03528 0.03900 -3.14122 D73 -0.00838 0.00062 0.00035 0.02077 0.02102 0.01264 D74 -1.33570 0.00033 0.00056 0.01094 0.01147 -1.32423 D75 0.75066 0.00004 0.00000 0.00646 0.00642 0.75708 D76 2.76320 -0.00014 0.00009 0.00526 0.00533 2.76853 D77 1.82874 0.00066 0.00293 0.02280 0.02575 1.85449 D78 -2.36809 0.00036 0.00237 0.01831 0.02071 -2.34738 D79 -0.35555 0.00018 0.00247 0.01712 0.01961 -0.33593 D80 0.04441 -0.00015 -0.00338 -0.00012 -0.00346 0.04095 D81 -3.07340 -0.00008 -0.00331 0.00252 -0.00076 -3.07415 D82 -3.13292 0.00039 0.00078 0.01706 0.01780 -3.11513 D83 0.03245 0.00046 0.00085 0.01970 0.02051 0.05296 D84 3.06051 -0.00025 -0.00003 -0.00831 -0.00834 3.05217 D85 -1.04758 -0.00022 0.00022 -0.00681 -0.00659 -1.05417 D86 1.02980 -0.00018 0.00007 -0.00671 -0.00664 1.02317 D87 0.99626 0.00016 0.00080 -0.00296 -0.00216 0.99411 D88 -3.11182 0.00019 0.00105 -0.00146 -0.00041 -3.11223 D89 -1.03444 0.00023 0.00091 -0.00136 -0.00046 -1.03490 D90 -1.05276 -0.00006 0.00017 -0.00390 -0.00373 -1.05649 D91 1.12234 -0.00002 0.00042 -0.00240 -0.00198 1.12035 D92 -3.08347 0.00002 0.00028 -0.00231 -0.00203 -3.08550 D93 -0.98507 0.00014 0.00006 -0.00006 0.00000 -0.98507 D94 -3.07878 0.00013 -0.00007 0.00007 0.00000 -3.07878 D95 1.11879 0.00012 -0.00005 -0.00002 -0.00008 1.11872 D96 3.10236 -0.00015 -0.00003 -0.00313 -0.00316 3.09919 D97 1.00865 -0.00016 -0.00016 -0.00300 -0.00316 1.00548 D98 -1.07697 -0.00016 -0.00015 -0.00309 -0.00324 -1.08021 D99 1.02390 0.00000 0.00002 -0.00129 -0.00127 1.02262 D100 -1.06981 0.00000 -0.00011 -0.00117 -0.00127 -1.07108 D101 3.12776 -0.00001 -0.00009 -0.00125 -0.00135 3.12641 D102 -1.12881 -0.00001 -0.00001 -0.00263 -0.00264 -1.13145 D103 3.06781 0.00000 -0.00002 -0.00240 -0.00242 3.06538 D104 0.98206 -0.00002 -0.00021 -0.00231 -0.00252 0.97954 D105 1.02342 0.00003 0.00017 -0.00085 -0.00068 1.02275 D106 -1.06314 0.00005 0.00016 -0.00062 -0.00046 -1.06360 D107 3.13429 0.00003 -0.00003 -0.00053 -0.00055 3.13374 D108 3.09916 -0.00007 0.00010 -0.00292 -0.00281 3.09635 D109 1.01260 -0.00005 0.00009 -0.00269 -0.00260 1.01000 D110 -1.07315 -0.00007 -0.00010 -0.00260 -0.00269 -1.07584 D111 -3.12164 0.00006 0.00013 0.00229 0.00242 -3.11923 D112 0.01956 0.00004 0.00000 0.00165 0.00165 0.02122 D113 -0.00031 0.00000 0.00007 0.00005 0.00012 -0.00018 D114 3.14090 -0.00002 -0.00006 -0.00058 -0.00064 3.14026 D115 3.11940 -0.00009 -0.00026 -0.00286 -0.00312 3.11628 D116 -0.00127 -0.00002 -0.00020 -0.00052 -0.00072 -0.00200 D117 0.00230 0.00003 0.00015 0.00062 0.00077 0.00307 D118 -3.13834 -0.00001 -0.00012 -0.00011 -0.00023 -3.13857 D119 -3.13890 0.00005 0.00028 0.00127 0.00155 -3.13735 D120 0.00365 0.00001 0.00002 0.00054 0.00055 0.00420 D121 0.00259 0.00004 0.00029 0.00089 0.00117 0.00376 D122 3.14070 0.00002 0.00032 0.00016 0.00048 3.14119 D123 -0.00324 -0.00004 -0.00030 -0.00102 -0.00132 -0.00455 D124 3.13740 -0.00001 -0.00004 -0.00028 -0.00032 3.13708 D125 -3.14096 -0.00003 -0.00034 -0.00021 -0.00055 -3.14151 D126 -0.00032 0.00001 -0.00007 0.00052 0.00045 0.00013 D127 3.10689 0.00017 -0.01124 0.03575 0.02487 3.13176 D128 -0.02923 0.00012 -0.00375 0.01625 0.01277 -0.01646 D129 -0.00199 0.00013 0.00390 -0.00419 -0.00034 -0.00232 D130 -3.13811 0.00008 0.01140 -0.02370 -0.01243 3.13265 D131 -3.10423 -0.00041 0.01208 -0.03986 -0.02737 -3.13160 D132 0.00336 -0.00012 -0.00306 0.00199 -0.00105 0.00231 D133 -0.00098 -0.00007 -0.00292 0.00491 0.00204 0.00106 D134 3.12917 0.00016 0.00075 0.00311 0.00385 3.13302 D135 3.13498 -0.00002 -0.01062 0.02498 0.01447 -3.13373 D136 -0.01805 0.00021 -0.00695 0.02319 0.01627 -0.00178 D137 0.00358 -0.00003 0.00047 -0.00322 -0.00281 0.00077 D138 3.12773 0.00020 0.00355 -0.00148 0.00204 3.12977 D139 -3.12658 -0.00025 -0.00319 -0.00141 -0.00460 -3.13119 D140 -0.00243 -0.00002 -0.00011 0.00032 0.00025 -0.00218 D141 -0.00399 0.00009 0.00149 0.00070 0.00222 -0.00177 D142 -3.12989 -0.00012 -0.00128 -0.00088 -0.00216 -3.13204 Item Value Threshold Converged? Maximum Force 0.008969 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.458277 0.001800 NO RMS Displacement 0.081984 0.001200 NO Predicted change in Energy=-1.472241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709968 0.400869 -0.148605 2 6 0 -0.348924 0.606413 0.107050 3 6 0 0.359562 -0.614393 -0.069373 4 7 0 -1.852373 -0.948532 -0.474977 5 8 0 -0.500659 -2.829482 -0.715361 6 6 0 -3.043528 -1.741360 -0.772257 7 6 0 -3.533817 -2.619216 0.401215 8 1 0 -2.777429 -2.393716 -1.610350 9 1 0 -3.837597 -1.080772 -1.122532 10 6 0 -4.731361 -3.443741 -0.085318 11 1 0 -5.578282 -2.797802 -0.353756 12 1 0 -5.071060 -4.126847 0.700791 13 1 0 -4.477689 -4.047823 -0.965202 14 6 0 -3.887753 -1.814291 1.660263 15 1 0 -2.719211 -3.310536 0.646895 16 1 0 -4.723947 -1.126857 1.477409 17 1 0 -3.038516 -1.224671 2.020309 18 1 0 -4.185627 -2.489179 2.470498 19 6 0 0.613598 1.629201 0.451197 20 7 0 1.877204 0.951871 0.437086 21 6 0 1.723830 -0.405638 0.151842 22 8 0 0.528900 2.829994 0.708226 23 6 0 3.068366 1.743307 0.748712 24 6 0 3.538796 2.668115 -0.395940 25 1 0 2.798688 2.367708 1.606308 26 1 0 3.870518 1.079280 1.073257 27 6 0 4.708353 3.527584 0.105524 28 1 0 4.432885 4.101081 0.998563 29 1 0 5.024041 4.240545 -0.664260 30 1 0 5.578671 2.907365 0.358067 31 6 0 3.909601 1.914299 -1.678851 32 1 0 2.696519 3.334283 -0.617160 33 1 0 4.779384 1.264158 -1.526878 34 1 0 4.160192 2.622795 -2.476960 35 1 0 3.082481 1.292531 -2.038486 36 6 0 2.751116 -1.421626 0.103849 37 6 0 2.511742 -2.751274 -0.219849 38 16 0 4.463147 -1.205275 0.470961 39 6 0 4.796056 -2.876162 0.186871 40 6 0 3.668568 -3.566305 -0.173521 41 1 0 1.520379 -3.109254 -0.479931 42 1 0 3.663293 -4.626785 -0.399677 43 6 0 -2.751933 1.402812 -0.105953 44 6 0 -2.545407 2.734988 0.229684 45 6 0 -3.721952 3.521690 0.187119 46 1 0 -1.565680 3.114577 0.502420 47 6 0 -4.832760 2.807171 -0.176936 48 1 0 -3.743331 4.578918 0.427207 49 16 0 -4.459129 1.147377 -0.475493 50 1 0 -5.853345 3.152045 -0.278463 51 6 0 -0.593156 -1.631700 -0.448890 52 1 0 5.806438 -3.246601 0.299760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2326618 0.1077328 0.0774123 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.1966594284 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.33D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000495 0.000733 0.000563 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.13126440 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001111795 0.000045304 -0.000410785 2 6 0.000376582 0.000472364 0.000909451 3 6 0.000864603 -0.000131133 0.000040792 4 7 -0.000528010 0.000026897 -0.000425071 5 8 -0.000251199 -0.000382496 0.000621452 6 6 -0.000441510 -0.000229273 -0.000435273 7 6 0.001644602 0.001622775 0.000834133 8 1 -0.000437448 0.000097388 -0.000638968 9 1 -0.000145003 -0.000668753 -0.000075539 10 6 0.000885181 -0.001785376 -0.000363322 11 1 -0.000224979 -0.000116443 -0.000255216 12 1 0.000630012 -0.000349305 0.000161026 13 1 -0.000098313 0.000180758 -0.000312585 14 6 0.000573779 -0.000260614 0.000770759 15 1 -0.000582131 0.000579889 0.000453250 16 1 -0.000857693 -0.000694272 -0.000089863 17 1 -0.000374962 0.000355297 0.000073852 18 1 -0.000035975 -0.000360078 -0.000181389 19 6 0.000202134 0.001876928 0.002267978 20 7 -0.000177036 -0.001113975 -0.001556489 21 6 -0.000372582 0.000600598 0.001240707 22 8 0.001904535 -0.001060118 -0.000618482 23 6 0.000123411 0.000206203 -0.000672008 24 6 0.000234210 -0.000210132 0.000090477 25 1 -0.000338893 0.000120163 -0.000092853 26 1 -0.000061380 0.000217109 0.000350880 27 6 -0.000009626 -0.000061034 -0.000132330 28 1 -0.000003668 -0.000001832 0.000016392 29 1 0.000037889 -0.000027581 0.000024508 30 1 0.000004338 -0.000038457 0.000003531 31 6 0.000186794 -0.000225329 -0.000175125 32 1 0.000010253 -0.000022801 -0.000035155 33 1 -0.000256757 -0.000290979 -0.000096183 34 1 -0.000061927 -0.000040779 -0.000015745 35 1 0.000061835 -0.000078539 -0.000086909 36 6 0.000007543 -0.000014800 0.000274471 37 6 -0.000071404 0.000004668 0.000141515 38 16 0.000112494 0.000467940 -0.000028451 39 6 -0.000027334 -0.000033009 0.000076189 40 6 -0.000029160 0.000085628 -0.000050325 41 1 -0.000040339 -0.000070218 -0.000105925 42 1 -0.000000156 0.000000738 -0.000009407 43 6 -0.000433993 -0.000135056 -0.000502038 44 6 -0.000495916 -0.000578999 -0.000363173 45 6 -0.000018576 0.000327284 -0.000567753 46 1 -0.000539015 -0.000111272 0.000495300 47 6 -0.000104848 -0.000023710 -0.000002969 48 1 -0.000005465 0.000056849 0.000166770 49 16 -0.000004576 0.001534132 0.000214487 50 1 -0.000068634 0.000128869 0.000287095 51 6 0.000353481 0.000098698 -0.001196029 52 1 -0.000003376 0.000009886 -0.000019657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267978 RMS 0.000554050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007966131 RMS 0.000993862 Search for a local minimum. Step number 3 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -7.77D-04 DEPred=-1.47D-03 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 8.4853D-01 1.1644D+00 Trust test= 5.28D-01 RLast= 3.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00291 0.00298 0.00304 Eigenvalues --- 0.00323 0.00856 0.00876 0.01186 0.01257 Eigenvalues --- 0.01363 0.01415 0.01443 0.01485 0.01509 Eigenvalues --- 0.01551 0.01570 0.01632 0.01660 0.01701 Eigenvalues --- 0.01750 0.01785 0.01806 0.01974 0.02016 Eigenvalues --- 0.02021 0.02099 0.02106 0.02117 0.02120 Eigenvalues --- 0.02262 0.02264 0.02432 0.03380 0.03458 Eigenvalues --- 0.03857 0.03941 0.04491 0.04558 0.05020 Eigenvalues --- 0.05027 0.05312 0.05322 0.05342 0.05366 Eigenvalues --- 0.05374 0.05393 0.05492 0.05510 0.05519 Eigenvalues --- 0.05546 0.09748 0.09773 0.12974 0.13070 Eigenvalues --- 0.15476 0.15979 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16142 0.16372 Eigenvalues --- 0.16551 0.17307 0.21691 0.22021 0.22127 Eigenvalues --- 0.22131 0.23750 0.23772 0.24754 0.24922 Eigenvalues --- 0.24930 0.24976 0.24978 0.24991 0.24993 Eigenvalues --- 0.24993 0.24996 0.24998 0.24999 0.27631 Eigenvalues --- 0.28129 0.28649 0.28769 0.28813 0.28904 Eigenvalues --- 0.28930 0.29106 0.31852 0.31989 0.33469 Eigenvalues --- 0.33892 0.34017 0.34051 0.34063 0.34077 Eigenvalues --- 0.34083 0.34094 0.34101 0.34103 0.34168 Eigenvalues --- 0.34185 0.34256 0.34282 0.34354 0.34408 Eigenvalues --- 0.34436 0.34726 0.34918 0.35336 0.35460 Eigenvalues --- 0.35476 0.35478 0.35746 0.35752 0.36201 Eigenvalues --- 0.36530 0.36657 0.37282 0.38612 0.38686 Eigenvalues --- 0.38820 0.40635 0.41562 0.41763 0.42303 Eigenvalues --- 0.44060 0.44565 0.45168 0.45270 0.45416 Eigenvalues --- 0.49437 0.49457 0.51669 0.91110 0.91328 RFO step: Lambda=-7.56848404D-04 EMin= 2.29766359D-03 Quartic linear search produced a step of -0.29014. Iteration 1 RMS(Cart)= 0.05984868 RMS(Int)= 0.00058341 Iteration 2 RMS(Cart)= 0.00114178 RMS(Int)= 0.00004513 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64565 -0.00342 -0.00125 -0.00372 -0.00496 2.64069 R2 2.63729 0.00185 0.00183 -0.00103 0.00079 2.63808 R3 2.73286 -0.00051 0.00126 -0.00382 -0.00257 2.73029 R4 2.68809 -0.00127 -0.00050 -0.00180 -0.00228 2.68581 R5 2.73259 -0.00176 -0.00035 -0.00283 -0.00321 2.72937 R6 2.64139 0.00079 0.00010 0.00117 0.00130 2.64269 R7 2.72973 0.00021 -0.00017 0.00114 0.00097 2.73070 R8 2.76172 0.00137 -0.00011 0.00361 0.00350 2.76522 R9 2.70767 0.00089 0.00055 0.00164 0.00216 2.70984 R10 2.32540 0.00057 -0.00026 0.00089 0.00063 2.32603 R11 2.92025 0.00012 -0.00055 0.00232 0.00178 2.92203 R12 2.06903 -0.00045 0.00027 -0.00179 -0.00152 2.06752 R13 2.06111 -0.00051 -0.00115 0.00170 0.00055 2.06166 R14 2.89731 0.00184 -0.00135 0.00776 0.00641 2.90372 R15 2.90205 -0.00110 0.00070 -0.00415 -0.00346 2.89860 R16 2.07170 0.00005 0.00103 -0.00137 -0.00034 2.07136 R17 2.07575 -0.00030 -0.00005 -0.00084 -0.00089 2.07486 R18 2.07009 0.00028 -0.00020 0.00115 0.00095 2.07104 R19 2.07307 -0.00032 -0.00023 -0.00055 -0.00078 2.07230 R20 2.07459 -0.00110 0.00030 -0.00323 -0.00294 2.07166 R21 2.06879 0.00046 -0.00023 0.00124 0.00101 2.06980 R22 2.07068 0.00036 -0.00010 0.00107 0.00097 2.07166 R23 2.70942 0.00042 0.00042 0.00009 0.00048 2.70990 R24 2.32609 -0.00059 -0.00028 -0.00007 -0.00035 2.32573 R25 2.63731 0.00000 0.00022 -0.00004 0.00020 2.63751 R26 2.76595 -0.00003 0.00034 -0.00086 -0.00052 2.76543 R27 2.73185 -0.00023 0.00002 -0.00046 -0.00044 2.73141 R28 2.91949 -0.00099 -0.00015 -0.00222 -0.00237 2.91712 R29 2.06843 0.00005 0.00005 -0.00002 0.00004 2.06847 R30 2.06119 -0.00016 -0.00004 -0.00023 -0.00027 2.06092 R31 2.90183 -0.00007 -0.00001 -0.00018 -0.00019 2.90164 R32 2.89788 -0.00003 0.00001 -0.00010 -0.00009 2.89779 R33 2.07195 -0.00001 -0.00016 0.00039 0.00023 2.07217 R34 2.07208 -0.00002 -0.00001 -0.00004 -0.00004 2.07203 R35 2.07056 -0.00001 -0.00001 -0.00001 -0.00002 2.07054 R36 2.07518 0.00001 0.00003 -0.00004 -0.00001 2.07516 R37 2.07208 0.00038 0.00013 0.00053 0.00065 2.07273 R38 2.07159 -0.00003 -0.00002 -0.00003 -0.00004 2.07155 R39 2.07014 0.00006 0.00001 0.00012 0.00012 2.07027 R40 2.62532 -0.00003 -0.00003 0.00000 -0.00002 2.62530 R41 3.33398 -0.00005 0.00005 -0.00022 -0.00017 3.33381 R42 2.67559 0.00004 0.00001 0.00002 0.00004 2.67563 R43 2.05154 -0.00003 -0.00005 0.00004 -0.00002 2.05153 R44 3.26403 0.00001 -0.00003 0.00007 0.00004 3.26407 R45 2.58928 0.00004 -0.00001 0.00007 0.00006 2.58934 R46 2.04478 0.00000 0.00000 0.00000 0.00000 2.04479 R47 2.04911 0.00000 0.00000 -0.00001 -0.00001 2.04910 R48 2.62529 -0.00032 -0.00025 -0.00028 -0.00053 2.62476 R49 3.33596 -0.00027 0.00014 -0.00150 -0.00137 3.33459 R50 2.67579 -0.00010 0.00043 -0.00096 -0.00052 2.67527 R51 2.05132 0.00030 -0.00008 0.00059 0.00051 2.05183 R52 2.58897 -0.00003 -0.00031 0.00070 0.00039 2.58936 R53 2.04914 0.00001 0.00000 0.00002 0.00002 2.04915 R54 3.26417 0.00023 0.00029 0.00012 0.00040 3.26457 R55 2.04479 -0.00002 0.00001 -0.00008 -0.00006 2.04473 A1 1.85861 0.00036 -0.00067 0.00259 0.00191 1.86052 A2 2.20600 -0.00797 -0.00594 -0.00970 -0.01563 2.19037 A3 2.21839 0.00760 0.00656 0.00707 0.01364 2.23203 A4 1.91299 0.00139 0.00134 0.00003 0.00140 1.91439 A5 2.48883 -0.00315 -0.00211 -0.00379 -0.00590 2.48293 A6 1.88076 0.00175 0.00079 0.00372 0.00449 1.88524 A7 1.91593 -0.00109 -0.00042 -0.00263 -0.00301 1.91293 A8 1.88441 -0.00046 -0.00063 -0.00039 -0.00104 1.88337 A9 2.48242 0.00154 0.00098 0.00301 0.00396 2.48638 A10 2.28535 0.00342 0.00238 0.00288 0.00530 2.29065 A11 1.94666 -0.00146 -0.00067 -0.00266 -0.00336 1.94330 A12 2.05030 -0.00195 -0.00233 0.00091 -0.00138 2.04892 A13 1.99578 0.00076 -0.00229 0.01049 0.00815 2.00392 A14 1.85548 -0.00060 0.00191 -0.01409 -0.01217 1.84330 A15 1.90726 0.00023 0.00087 0.00494 0.00574 1.91301 A16 1.89643 -0.00065 0.00200 -0.01193 -0.00992 1.88651 A17 1.93579 -0.00005 -0.00176 0.00669 0.00485 1.94063 A18 1.86709 0.00025 -0.00048 0.00235 0.00190 1.86899 A19 1.88845 0.00146 0.00650 0.00478 0.01123 1.89968 A20 1.98007 0.00006 -0.00297 0.00904 0.00600 1.98607 A21 1.86779 -0.00101 -0.00218 -0.01131 -0.01343 1.85436 A22 1.94124 -0.00075 -0.00078 0.00271 0.00181 1.94304 A23 1.88849 -0.00002 0.00038 -0.00279 -0.00236 1.88612 A24 1.89446 0.00023 -0.00095 -0.00350 -0.00441 1.89005 A25 1.94286 -0.00025 0.00101 -0.00352 -0.00250 1.94035 A26 1.92820 0.00103 -0.00307 0.01114 0.00807 1.93627 A27 1.94985 -0.00037 0.00116 -0.00370 -0.00254 1.94731 A28 1.87861 -0.00041 -0.00001 -0.00223 -0.00224 1.87637 A29 1.88188 0.00023 0.00027 -0.00017 0.00010 1.88198 A30 1.87958 -0.00026 0.00065 -0.00168 -0.00103 1.87855 A31 1.94679 -0.00001 -0.00063 0.00087 0.00023 1.94702 A32 1.95319 -0.00021 -0.00016 -0.00066 -0.00082 1.95237 A33 1.92415 -0.00016 0.00010 -0.00118 -0.00108 1.92307 A34 1.88430 0.00009 -0.00099 0.00167 0.00069 1.88498 A35 1.87735 0.00011 -0.00019 0.00092 0.00073 1.87808 A36 1.87487 0.00020 0.00195 -0.00160 0.00035 1.87522 A37 1.82363 -0.00064 -0.00051 -0.00188 -0.00205 1.82158 A38 2.33769 -0.00193 -0.00131 -0.00353 -0.00444 2.33325 A39 2.12181 0.00258 0.00092 0.00522 0.00654 2.12835 A40 1.94408 -0.00010 0.00000 0.00036 0.00036 1.94444 A41 2.04845 0.00095 0.00062 0.00119 0.00180 2.05025 A42 2.29016 -0.00084 -0.00054 -0.00131 -0.00186 2.28830 A43 1.85968 0.00011 0.00016 0.00049 0.00072 1.86040 A44 2.19367 0.00150 0.00044 0.00302 0.00344 2.19710 A45 2.22977 -0.00161 -0.00070 -0.00351 -0.00423 2.22554 A46 1.99736 -0.00123 -0.00041 -0.00372 -0.00415 1.99321 A47 1.84914 0.00060 0.00125 0.00361 0.00487 1.85400 A48 1.90992 0.00057 -0.00014 -0.00100 -0.00117 1.90876 A49 1.89025 0.00065 0.00068 0.00421 0.00490 1.89515 A50 1.94008 -0.00035 -0.00102 -0.00376 -0.00480 1.93528 A51 1.87062 -0.00013 -0.00023 0.00146 0.00124 1.87185 A52 1.90182 0.00029 -0.00005 -0.00010 -0.00015 1.90167 A53 1.98146 -0.00095 -0.00070 -0.00423 -0.00493 1.97653 A54 1.85384 0.00026 0.00017 0.00160 0.00177 1.85560 A55 1.94353 0.00038 0.00002 0.00045 0.00047 1.94400 A56 1.88695 -0.00020 0.00037 0.00074 0.00111 1.88806 A57 1.89191 0.00024 0.00025 0.00182 0.00207 1.89399 A58 1.94697 0.00003 -0.00002 0.00017 0.00016 1.94713 A59 1.93286 -0.00007 -0.00004 -0.00026 -0.00030 1.93257 A60 1.94187 -0.00004 0.00000 -0.00024 -0.00024 1.94163 A61 1.87994 0.00002 0.00003 0.00008 0.00011 1.88006 A62 1.88305 0.00002 0.00003 0.00009 0.00012 1.88317 A63 1.87626 0.00005 0.00000 0.00016 0.00017 1.87643 A64 1.94692 -0.00005 0.00010 -0.00068 -0.00057 1.94635 A65 1.92480 0.00011 0.00002 0.00081 0.00083 1.92563 A66 1.95097 -0.00014 -0.00009 -0.00058 -0.00067 1.95030 A67 1.87841 0.00001 -0.00001 0.00035 0.00034 1.87875 A68 1.88377 0.00002 -0.00003 -0.00047 -0.00050 1.88327 A69 1.87592 0.00006 0.00002 0.00061 0.00063 1.87654 A70 2.16269 0.00105 0.00024 0.00245 0.00270 2.16539 A71 2.20991 -0.00124 -0.00021 -0.00304 -0.00326 2.20665 A72 1.91033 0.00020 -0.00002 0.00062 0.00060 1.91094 A73 1.98508 -0.00018 0.00000 -0.00058 -0.00058 1.98451 A74 2.12793 0.00015 -0.00005 0.00063 0.00058 2.12851 A75 2.17017 0.00003 0.00005 -0.00006 -0.00001 2.17016 A76 1.60498 -0.00009 0.00001 -0.00032 -0.00031 1.60467 A77 1.95186 0.00001 -0.00001 0.00008 0.00007 1.95193 A78 2.08747 -0.00002 0.00002 -0.00014 -0.00012 2.08735 A79 2.24385 0.00001 -0.00001 0.00006 0.00006 2.24390 A80 1.97250 0.00007 0.00002 0.00020 0.00022 1.97273 A81 2.15577 -0.00003 0.00001 -0.00012 -0.00011 2.15565 A82 2.15491 -0.00004 -0.00003 -0.00008 -0.00011 2.15481 A83 2.17048 -0.00493 -0.00286 -0.00702 -0.00991 2.16057 A84 2.20230 0.00514 0.00367 0.00504 0.00867 2.21097 A85 1.91038 -0.00021 -0.00096 0.00188 0.00090 1.91128 A86 1.98448 0.00053 0.00082 -0.00050 0.00033 1.98481 A87 2.12963 -0.00071 -0.00094 -0.00059 -0.00155 2.12808 A88 2.16906 0.00018 0.00011 0.00114 0.00123 2.17029 A89 1.97352 -0.00041 -0.00010 -0.00118 -0.00129 1.97223 A90 2.15486 0.00022 0.00022 0.00044 0.00063 2.15549 A91 2.15476 0.00019 -0.00013 0.00086 0.00070 2.15546 A92 1.95163 0.00006 -0.00049 0.00147 0.00097 1.95261 A93 2.24393 -0.00008 -0.00002 -0.00039 -0.00042 2.24351 A94 2.08755 0.00002 0.00049 -0.00097 -0.00049 2.08706 A95 1.60477 0.00004 0.00072 -0.00166 -0.00093 1.60384 A96 1.82205 0.00016 0.00046 0.00008 0.00052 1.82258 A97 2.33619 -0.00022 -0.00032 -0.00107 -0.00136 2.33483 A98 2.12494 0.00006 -0.00018 0.00098 0.00083 2.12577 D1 0.00713 0.00011 -0.01199 0.03129 0.01934 0.02647 D2 3.10355 0.00031 -0.01100 0.03015 0.01918 3.12273 D3 -3.11523 0.00028 -0.01003 0.03339 0.02340 -3.09183 D4 -0.01881 0.00048 -0.00903 0.03225 0.02325 0.00443 D5 3.08497 -0.00005 -0.00056 -0.00553 -0.00601 3.07896 D6 -0.00969 -0.00016 0.01116 -0.03604 -0.02483 -0.03452 D7 -0.07604 -0.00044 -0.00280 -0.00789 -0.01063 -0.08667 D8 3.11249 -0.00056 0.00892 -0.03839 -0.02945 3.08304 D9 -0.02477 -0.00020 0.01001 -0.02070 -0.01069 -0.03546 D10 3.10805 -0.00082 0.00135 -0.03539 -0.03404 3.07401 D11 3.13995 0.00014 0.01255 -0.01807 -0.00552 3.13443 D12 -0.01042 -0.00049 0.00389 -0.03276 -0.02887 -0.03929 D13 3.11546 -0.00002 0.00665 -0.01601 -0.00937 3.10609 D14 -0.00213 -0.00001 0.00855 -0.01561 -0.00708 -0.00920 D15 0.00267 -0.00001 0.00610 -0.01510 -0.00900 -0.00633 D16 -3.11491 0.00000 0.00799 -0.01470 -0.00671 -3.12162 D17 -3.07870 -0.00067 -0.01561 0.01249 -0.00310 -3.08179 D18 0.05153 0.00052 0.01307 -0.00763 0.00548 0.05701 D19 0.01821 -0.00048 -0.01462 0.01131 -0.00330 0.01491 D20 -3.13475 0.00071 0.01406 -0.00882 0.00528 -3.12947 D21 -0.02318 0.00051 0.00541 0.01244 0.01782 -0.00536 D22 3.10647 0.00028 0.00031 0.01231 0.01259 3.11906 D23 3.08112 0.00041 0.00240 0.01166 0.01404 3.09516 D24 -0.07242 0.00018 -0.00271 0.01154 0.00881 -0.06360 D25 -0.00360 -0.00009 -0.00159 -0.00609 -0.00771 -0.01130 D26 3.13879 -0.00031 -0.00781 0.00125 -0.00655 3.13224 D27 -3.10829 0.00002 0.00139 -0.00529 -0.00394 -3.11223 D28 0.03409 -0.00020 -0.00483 0.00205 -0.00278 0.03131 D29 -1.76659 -0.00091 0.00368 -0.05405 -0.05040 -1.81698 D30 2.42417 -0.00013 0.00124 -0.03567 -0.03445 2.38971 D31 0.41480 -0.00023 0.00036 -0.03344 -0.03305 0.38175 D32 1.32579 -0.00077 -0.00852 -0.02214 -0.03068 1.29512 D33 -0.76664 0.00001 -0.01096 -0.00377 -0.01473 -0.78137 D34 -2.77600 -0.00009 -0.01184 -0.00153 -0.01333 -2.78934 D35 0.00827 0.00015 -0.00593 0.02619 0.02021 0.02848 D36 -3.13400 0.00033 -0.00066 0.01996 0.01923 -3.11477 D37 -3.09336 -0.00010 0.00379 0.00014 0.00406 -3.08931 D38 0.04755 0.00008 0.00907 -0.00608 0.00307 0.05063 D39 -3.08629 0.00052 -0.03064 0.07326 0.04266 -3.04363 D40 1.03411 0.00036 -0.03240 0.05999 0.02757 1.06167 D41 -1.05487 0.00072 -0.02805 0.06655 0.03851 -1.01637 D42 -1.01692 -0.00021 -0.02828 0.05369 0.02545 -0.99147 D43 3.10348 -0.00037 -0.03004 0.04043 0.01035 3.11383 D44 1.01450 -0.00002 -0.02569 0.04698 0.02129 1.03579 D45 1.03066 -0.00033 -0.02868 0.05319 0.02453 1.05520 D46 -1.13213 -0.00048 -0.03044 0.03993 0.00944 -1.12269 D47 3.06208 -0.00013 -0.02609 0.04648 0.02038 3.08246 D48 -1.11625 -0.00029 0.00546 -0.01749 -0.01204 -1.12829 D49 3.08072 -0.00030 0.00685 -0.01975 -0.01291 3.06780 D50 0.98870 -0.00043 0.00733 -0.02270 -0.01538 0.97333 D51 1.06969 0.00031 0.00578 -0.00081 0.00497 1.07466 D52 -1.01653 0.00031 0.00716 -0.00307 0.00409 -1.01244 D53 -3.10855 0.00018 0.00764 -0.00602 0.00163 -3.10692 D54 -3.13420 0.00014 0.00439 -0.00524 -0.00085 -3.13505 D55 1.06277 0.00013 0.00577 -0.00751 -0.00172 1.06104 D56 -1.02925 0.00000 0.00626 -0.01045 -0.00419 -1.03344 D57 1.10054 0.00087 0.00838 0.01328 0.02167 1.12220 D58 -1.01260 0.00090 0.01021 0.01098 0.02119 -0.99140 D59 -3.09815 0.00090 0.00780 0.01422 0.02202 -3.07613 D60 -1.03322 -0.00053 0.00263 -0.00168 0.00095 -1.03227 D61 3.13683 -0.00049 0.00445 -0.00398 0.00048 3.13731 D62 1.05128 -0.00050 0.00204 -0.00074 0.00130 1.05258 D63 -3.10894 -0.00020 0.00322 0.00233 0.00555 -3.10340 D64 1.06111 -0.00016 0.00505 0.00003 0.00507 1.06618 D65 -1.02444 -0.00017 0.00263 0.00327 0.00590 -1.01854 D66 -0.03363 0.00083 0.01864 -0.00391 0.01473 -0.01889 D67 3.13796 0.00056 0.01530 -0.01149 0.00379 -3.14144 D68 3.11757 -0.00014 -0.00573 0.01316 0.00750 3.12507 D69 0.00597 -0.00041 -0.00906 0.00558 -0.00344 0.00253 D70 0.03578 -0.00084 -0.01528 -0.00508 -0.02036 0.01542 D71 -3.09354 -0.00063 -0.01006 -0.00501 -0.01509 -3.10863 D72 -3.14122 -0.00048 -0.01132 0.00393 -0.00738 3.13458 D73 0.01264 -0.00027 -0.00610 0.00400 -0.00211 0.01053 D74 -1.32423 -0.00068 -0.00333 -0.01964 -0.02296 -1.34719 D75 0.75708 -0.00018 -0.00186 -0.01411 -0.01597 0.74111 D76 2.76853 0.00026 -0.00155 -0.01099 -0.01253 2.75600 D77 1.85449 -0.00103 -0.00747 -0.02907 -0.03654 1.81794 D78 -2.34738 -0.00053 -0.00601 -0.02354 -0.02956 -2.37694 D79 -0.33593 -0.00010 -0.00569 -0.02042 -0.02612 -0.36206 D80 0.04095 0.00005 0.00101 -0.00046 0.00054 0.04149 D81 -3.07415 -0.00003 0.00022 -0.00192 -0.00171 -3.07586 D82 -3.11513 -0.00021 -0.00516 -0.00057 -0.00573 -3.12086 D83 0.05296 -0.00029 -0.00595 -0.00203 -0.00797 0.04498 D84 3.05217 0.00029 0.00242 -0.00262 -0.00021 3.05196 D85 -1.05417 0.00032 0.00191 -0.00515 -0.00324 -1.05741 D86 1.02317 0.00024 0.00193 -0.00428 -0.00236 1.02081 D87 0.99411 -0.00016 0.00063 -0.00778 -0.00716 0.98695 D88 -3.11223 -0.00013 0.00012 -0.01031 -0.01019 -3.12243 D89 -1.03490 -0.00021 0.00013 -0.00944 -0.00931 -1.04421 D90 -1.05649 -0.00019 0.00108 -0.00996 -0.00887 -1.06536 D91 1.12035 -0.00016 0.00057 -0.01249 -0.01191 1.10845 D92 -3.08550 -0.00024 0.00059 -0.01162 -0.01102 -3.09652 D93 -0.98507 -0.00037 0.00000 -0.00377 -0.00377 -0.98884 D94 -3.07878 -0.00037 0.00000 -0.00382 -0.00382 -3.08259 D95 1.11872 -0.00036 0.00002 -0.00370 -0.00368 1.11504 D96 3.09919 0.00037 0.00092 0.00142 0.00234 3.10153 D97 1.00548 0.00037 0.00092 0.00138 0.00230 1.00778 D98 -1.08021 0.00038 0.00094 0.00150 0.00244 -1.07777 D99 1.02262 -0.00002 0.00037 -0.00154 -0.00118 1.02145 D100 -1.07108 -0.00002 0.00037 -0.00159 -0.00122 -1.07230 D101 3.12641 -0.00001 0.00039 -0.00147 -0.00108 3.12533 D102 -1.13145 0.00006 0.00077 0.00468 0.00544 -1.12601 D103 3.06538 0.00001 0.00070 0.00413 0.00484 3.07022 D104 0.97954 -0.00005 0.00073 0.00320 0.00393 0.98347 D105 1.02275 0.00002 0.00020 0.00170 0.00190 1.02464 D106 -1.06360 -0.00003 0.00013 0.00116 0.00129 -1.06231 D107 3.13374 -0.00009 0.00016 0.00023 0.00039 3.13413 D108 3.09635 0.00015 0.00082 0.00403 0.00484 3.10119 D109 1.01000 0.00010 0.00075 0.00348 0.00424 1.01424 D110 -1.07584 0.00004 0.00078 0.00255 0.00333 -1.07251 D111 -3.11923 -0.00003 -0.00070 -0.00053 -0.00123 -3.12046 D112 0.02122 -0.00009 -0.00048 -0.00263 -0.00312 0.01810 D113 -0.00018 0.00001 -0.00004 0.00066 0.00062 0.00044 D114 3.14026 -0.00004 0.00019 -0.00145 -0.00126 3.13900 D115 3.11628 0.00008 0.00091 0.00076 0.00166 3.11795 D116 -0.00200 0.00000 0.00021 -0.00055 -0.00034 -0.00234 D117 0.00307 -0.00002 -0.00022 -0.00044 -0.00066 0.00241 D118 -3.13857 -0.00003 0.00007 -0.00100 -0.00093 -3.13950 D119 -3.13735 0.00004 -0.00045 0.00172 0.00127 -3.13607 D120 0.00420 0.00003 -0.00016 0.00117 0.00101 0.00521 D121 0.00376 -0.00001 -0.00034 0.00032 -0.00002 0.00374 D122 3.14119 0.00001 -0.00014 0.00087 0.00073 -3.14127 D123 -0.00455 0.00002 0.00038 0.00000 0.00038 -0.00417 D124 3.13708 0.00002 0.00009 0.00055 0.00064 3.13773 D125 -3.14151 -0.00001 0.00016 -0.00061 -0.00045 3.14123 D126 0.00013 0.00000 -0.00013 -0.00006 -0.00019 -0.00006 D127 3.13176 -0.00039 -0.00722 -0.00765 -0.01481 3.11695 D128 -0.01646 -0.00009 -0.00371 -0.00061 -0.00428 -0.02074 D129 -0.00232 0.00012 0.00010 0.00491 0.00501 0.00269 D130 3.13265 0.00042 0.00361 0.01194 0.01554 -3.13500 D131 -3.13160 0.00052 0.00794 0.01007 0.01811 -3.11350 D132 0.00231 -0.00006 0.00030 -0.00283 -0.00254 -0.00022 D133 0.00106 -0.00014 -0.00059 -0.00506 -0.00565 -0.00458 D134 3.13302 0.00018 -0.00112 0.00848 0.00736 3.14038 D135 -3.13373 -0.00044 -0.00420 -0.01227 -0.01645 3.13300 D136 -0.00178 -0.00012 -0.00472 0.00127 -0.00344 -0.00522 D137 0.00077 0.00009 0.00082 0.00273 0.00353 0.00430 D138 3.12977 0.00032 -0.00059 0.01312 0.01252 -3.14089 D139 -3.13119 -0.00023 0.00134 -0.01081 -0.00948 -3.14066 D140 -0.00218 -0.00001 -0.00007 -0.00042 -0.00049 -0.00267 D141 -0.00177 -0.00002 -0.00064 0.00007 -0.00057 -0.00234 D142 -3.13204 -0.00022 0.00063 -0.00928 -0.00865 -3.14069 Item Value Threshold Converged? Maximum Force 0.007966 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.294955 0.001800 NO RMS Displacement 0.059644 0.001200 NO Predicted change in Energy=-5.574426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725001 0.401277 -0.136176 2 6 0 -0.366008 0.600793 0.120806 3 6 0 0.339817 -0.619360 -0.060999 4 7 0 -1.878067 -0.951482 -0.445141 5 8 0 -0.526050 -2.830996 -0.711534 6 6 0 -3.072845 -1.746717 -0.730327 7 6 0 -3.531893 -2.665687 0.425409 8 1 0 -2.808872 -2.379370 -1.583019 9 1 0 -3.880573 -1.089861 -1.056467 10 6 0 -4.700654 -3.534151 -0.065361 11 1 0 -5.577151 -2.919061 -0.308164 12 1 0 -5.004989 -4.252541 0.704312 13 1 0 -4.430852 -4.103383 -0.962991 14 6 0 -3.898959 -1.909760 1.708607 15 1 0 -2.686044 -3.327088 0.645769 16 1 0 -4.767584 -1.258184 1.557763 17 1 0 -3.070084 -1.290924 2.068699 18 1 0 -4.150599 -2.618455 2.506256 19 6 0 0.592224 1.623360 0.470395 20 7 0 1.855964 0.945687 0.458971 21 6 0 1.705694 -0.407394 0.151407 22 8 0 0.498099 2.821335 0.736250 23 6 0 3.046950 1.732761 0.780857 24 6 0 3.538207 2.636712 -0.369998 25 1 0 2.774155 2.366832 1.630358 26 1 0 3.841295 1.065509 1.117284 27 6 0 4.705127 3.497454 0.135104 28 1 0 4.419136 4.088855 1.013002 29 1 0 5.038008 4.194145 -0.642284 30 1 0 5.566859 2.876068 0.412926 31 6 0 3.925227 1.854595 -1.630931 32 1 0 2.703026 3.303231 -0.616243 33 1 0 4.786226 1.199693 -1.449703 34 1 0 4.196563 2.544306 -2.438624 35 1 0 3.099010 1.232453 -1.992193 36 6 0 2.740031 -1.414719 0.083375 37 6 0 2.511897 -2.742814 -0.254452 38 16 0 4.452543 -1.183588 0.438619 39 6 0 4.800965 -2.847337 0.132005 40 6 0 3.677935 -3.545509 -0.226965 41 1 0 1.522194 -3.108988 -0.509359 42 1 0 3.682215 -4.603392 -0.464981 43 6 0 -2.743119 1.426079 -0.109855 44 6 0 -2.495686 2.752546 0.219520 45 6 0 -3.641538 3.580735 0.146639 46 1 0 -1.505840 3.099545 0.500087 47 6 0 -4.767715 2.903638 -0.241692 48 1 0 -3.628646 4.641441 0.371547 49 16 0 -4.447860 1.229059 -0.520722 50 1 0 -5.770609 3.285946 -0.378857 51 6 0 -0.617253 -1.634560 -0.437145 52 1 0 5.816127 -3.208108 0.232659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301337 0.1083177 0.0774607 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2963.9477450110 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001078 0.000196 0.001107 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.13143031 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405030 -0.000689929 -0.001599033 2 6 -0.000569521 0.000373460 0.001091648 3 6 -0.000346168 0.000047871 0.000344122 4 7 0.000469441 0.000606485 -0.000909359 5 8 -0.000380895 0.000474209 0.000199725 6 6 0.000015901 -0.000737392 0.001444693 7 6 -0.000160581 0.000254175 -0.000111380 8 1 0.000540631 -0.000359666 0.000393666 9 1 -0.000107559 0.000013879 -0.000663206 10 6 -0.000070486 0.000246436 0.000281578 11 1 0.000132222 0.000050228 -0.000004051 12 1 -0.000238329 0.000366313 -0.000140291 13 1 -0.000099431 0.000067731 -0.000088345 14 6 -0.000225015 0.000102246 0.000547927 15 1 -0.000258049 -0.000109837 0.000158249 16 1 0.000397137 0.000513422 0.000135631 17 1 -0.000150161 0.000273191 0.000183265 18 1 0.000064637 0.000092457 -0.000014748 19 6 -0.000334862 -0.000121059 0.002227614 20 7 0.000456613 0.000242175 -0.001415505 21 6 0.000228236 -0.000287564 -0.000139353 22 8 -0.000895006 0.000044871 -0.000831501 23 6 -0.000183931 -0.000219484 0.000229249 24 6 -0.000101872 0.000054809 -0.000150919 25 1 0.000167933 -0.000124304 0.000157355 26 1 0.000041470 0.000206578 -0.000292609 27 6 0.000012225 0.000132815 0.000101593 28 1 0.000012090 -0.000002329 0.000010840 29 1 -0.000039377 0.000005640 -0.000004250 30 1 0.000019208 -0.000010473 -0.000006384 31 6 -0.000063052 0.000133855 0.000201893 32 1 0.000047504 0.000067779 0.000047328 33 1 0.000149725 0.000194145 0.000050844 34 1 0.000026004 -0.000000687 0.000020000 35 1 -0.000036053 0.000041934 0.000047275 36 6 0.000096306 -0.000019774 0.000168320 37 6 0.000106699 0.000131865 0.000013497 38 16 -0.000098744 -0.000554028 -0.000099345 39 6 -0.000010682 -0.000075244 -0.000014833 40 6 -0.000036221 -0.000064256 -0.000017421 41 1 0.000094876 0.000046929 -0.000089396 42 1 -0.000003767 -0.000001150 0.000022947 43 6 0.000380747 -0.000192891 -0.000056358 44 6 0.000310876 0.000144927 -0.000489588 45 6 0.000141777 -0.000126278 0.000349856 46 1 0.000326291 0.000013048 -0.000026148 47 6 0.000225187 0.000130387 -0.000009381 48 1 0.000087708 -0.000047614 -0.000058278 49 16 -0.000478123 -0.000573887 -0.000184821 50 1 0.000042319 -0.000003243 0.000002262 51 6 -0.000119010 -0.000731696 -0.001026848 52 1 0.000008103 -0.000021073 0.000011972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227614 RMS 0.000401828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004311750 RMS 0.000661392 Search for a local minimum. Step number 4 out of a maximum of 305 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 2 3 4 DE= -1.66D-04 DEPred=-5.57D-04 R= 2.98D-01 Trust test= 2.98D-01 RLast= 1.78D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00242 0.00291 0.00298 0.00306 Eigenvalues --- 0.00323 0.00851 0.00930 0.01123 0.01256 Eigenvalues --- 0.01350 0.01388 0.01427 0.01486 0.01526 Eigenvalues --- 0.01551 0.01568 0.01634 0.01658 0.01701 Eigenvalues --- 0.01757 0.01793 0.01834 0.01973 0.02016 Eigenvalues --- 0.02021 0.02099 0.02100 0.02116 0.02117 Eigenvalues --- 0.02261 0.02264 0.02834 0.03408 0.03416 Eigenvalues --- 0.03966 0.04436 0.04556 0.04752 0.05013 Eigenvalues --- 0.05020 0.05319 0.05339 0.05354 0.05375 Eigenvalues --- 0.05394 0.05404 0.05475 0.05495 0.05527 Eigenvalues --- 0.05541 0.09726 0.09869 0.13033 0.13054 Eigenvalues --- 0.15647 0.15799 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16020 0.16107 0.16528 Eigenvalues --- 0.16909 0.17242 0.21891 0.22127 0.22130 Eigenvalues --- 0.22900 0.23758 0.23795 0.24593 0.24888 Eigenvalues --- 0.24927 0.24984 0.24989 0.24992 0.24994 Eigenvalues --- 0.24995 0.24998 0.24999 0.25864 0.28080 Eigenvalues --- 0.28373 0.28447 0.28651 0.28813 0.28930 Eigenvalues --- 0.29055 0.29113 0.31851 0.31989 0.33496 Eigenvalues --- 0.33892 0.33927 0.34045 0.34055 0.34075 Eigenvalues --- 0.34083 0.34091 0.34102 0.34105 0.34168 Eigenvalues --- 0.34185 0.34264 0.34281 0.34376 0.34432 Eigenvalues --- 0.34707 0.34752 0.34996 0.35336 0.35464 Eigenvalues --- 0.35476 0.35478 0.35746 0.35753 0.36087 Eigenvalues --- 0.36543 0.36623 0.37331 0.38631 0.38735 Eigenvalues --- 0.38822 0.40655 0.41599 0.41765 0.43379 Eigenvalues --- 0.44042 0.44480 0.45167 0.45365 0.45443 Eigenvalues --- 0.49457 0.49508 0.59852 0.91115 0.91349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.11088888D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60165 0.39835 Iteration 1 RMS(Cart)= 0.02952078 RMS(Int)= 0.00019923 Iteration 2 RMS(Cart)= 0.00041380 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64069 0.00167 0.00198 -0.00107 0.00091 2.64160 R2 2.63808 -0.00099 -0.00031 -0.00046 -0.00079 2.63729 R3 2.73029 0.00039 0.00102 -0.00084 0.00018 2.73047 R4 2.68581 0.00044 0.00091 -0.00073 0.00018 2.68600 R5 2.72937 0.00060 0.00128 -0.00099 0.00029 2.72966 R6 2.64269 -0.00074 -0.00052 -0.00011 -0.00063 2.64206 R7 2.73070 -0.00044 -0.00039 -0.00008 -0.00046 2.73025 R8 2.76522 -0.00016 -0.00140 0.00177 0.00037 2.76560 R9 2.70984 -0.00014 -0.00086 0.00103 0.00016 2.71000 R10 2.32603 -0.00034 -0.00025 0.00014 -0.00012 2.32591 R11 2.92203 -0.00202 -0.00071 -0.00254 -0.00325 2.91878 R12 2.06752 0.00036 0.00061 -0.00033 0.00028 2.06779 R13 2.06166 -0.00025 -0.00022 -0.00011 -0.00033 2.06134 R14 2.90372 -0.00063 -0.00256 0.00241 -0.00015 2.90357 R15 2.89860 -0.00028 0.00138 -0.00233 -0.00095 2.89765 R16 2.07136 0.00025 0.00014 0.00031 0.00045 2.07181 R17 2.07486 0.00014 0.00036 -0.00033 0.00003 2.07489 R18 2.07104 -0.00021 -0.00038 0.00022 -0.00016 2.07088 R19 2.07230 -0.00008 0.00031 -0.00059 -0.00028 2.07201 R20 2.07166 0.00062 0.00117 -0.00074 0.00043 2.07209 R21 2.06980 0.00021 -0.00040 0.00082 0.00042 2.07021 R22 2.07166 -0.00004 -0.00039 0.00048 0.00009 2.07174 R23 2.70990 -0.00027 -0.00019 0.00001 -0.00019 2.70972 R24 2.32573 0.00013 0.00014 -0.00016 -0.00002 2.32571 R25 2.63751 0.00052 -0.00008 0.00065 0.00057 2.63808 R26 2.76543 0.00014 0.00021 -0.00008 0.00013 2.76556 R27 2.73141 0.00023 0.00017 0.00005 0.00023 2.73164 R28 2.91712 0.00063 0.00094 -0.00023 0.00071 2.91783 R29 2.06847 -0.00015 -0.00002 -0.00018 -0.00020 2.06827 R30 2.06092 -0.00007 0.00011 -0.00026 -0.00015 2.06077 R31 2.90164 0.00004 0.00008 -0.00005 0.00003 2.90167 R32 2.89779 0.00009 0.00004 0.00010 0.00014 2.89793 R33 2.07217 0.00009 -0.00009 0.00024 0.00015 2.07232 R34 2.07203 -0.00001 0.00002 -0.00004 -0.00002 2.07201 R35 2.07054 0.00001 0.00001 0.00001 0.00001 2.07055 R36 2.07516 -0.00001 0.00000 -0.00002 -0.00001 2.07515 R37 2.07273 -0.00024 -0.00026 0.00003 -0.00023 2.07250 R38 2.07155 0.00001 0.00002 -0.00001 0.00001 2.07156 R39 2.07027 -0.00003 -0.00005 0.00002 -0.00003 2.07024 R40 2.62530 -0.00005 0.00001 -0.00007 -0.00006 2.62524 R41 3.33381 0.00008 0.00007 0.00005 0.00012 3.33393 R42 2.67563 0.00002 -0.00001 0.00004 0.00003 2.67565 R43 2.05153 0.00004 0.00001 0.00005 0.00005 2.05158 R44 3.26407 0.00006 -0.00002 0.00011 0.00010 3.26417 R45 2.58934 -0.00010 -0.00003 -0.00006 -0.00008 2.58925 R46 2.04479 0.00000 0.00000 0.00000 0.00000 2.04478 R47 2.04910 0.00001 0.00000 0.00001 0.00001 2.04911 R48 2.62476 0.00023 0.00021 -0.00008 0.00012 2.62489 R49 3.33459 -0.00021 0.00055 -0.00114 -0.00059 3.33399 R50 2.67527 0.00035 0.00021 0.00017 0.00038 2.67565 R51 2.05183 -0.00028 -0.00020 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-0.00177 -1.07407 D101 3.12533 0.00001 0.00043 -0.00218 -0.00175 3.12358 D102 -1.12601 -0.00007 -0.00217 -0.00024 -0.00240 -1.12842 D103 3.07022 -0.00003 -0.00193 -0.00026 -0.00219 3.06804 D104 0.98347 -0.00001 -0.00157 -0.00055 -0.00211 0.98136 D105 1.02464 0.00002 -0.00076 -0.00002 -0.00077 1.02387 D106 -1.06231 0.00005 -0.00051 -0.00004 -0.00055 -1.06286 D107 3.13413 0.00008 -0.00015 -0.00033 -0.00048 3.13365 D108 3.10119 -0.00009 -0.00193 -0.00008 -0.00201 3.09918 D109 1.01424 -0.00006 -0.00169 -0.00010 -0.00179 1.01245 D110 -1.07251 -0.00003 -0.00133 -0.00039 -0.00172 -1.07423 D111 -3.12046 0.00008 0.00049 0.00235 0.00283 -3.11763 D112 0.01810 0.00005 0.00124 0.00041 0.00164 0.01975 D113 0.00044 -0.00006 -0.00025 -0.00134 -0.00159 -0.00115 D114 3.13900 -0.00009 0.00050 -0.00328 -0.00278 3.13622 D115 3.11795 -0.00013 -0.00066 -0.00251 -0.00318 3.11477 D116 -0.00234 0.00005 0.00014 0.00132 0.00146 -0.00088 D117 0.00241 0.00003 0.00026 0.00063 0.00089 0.00330 D118 -3.13950 0.00002 0.00037 0.00000 0.00037 -3.13912 D119 -3.13607 0.00006 -0.00051 0.00263 0.00212 -3.13396 D120 0.00521 0.00005 -0.00040 0.00200 0.00160 0.00681 D121 0.00374 -0.00004 0.00001 -0.00100 -0.00099 0.00275 D122 -3.14127 -0.00002 -0.00029 -0.00009 -0.00038 3.14153 D123 -0.00417 0.00001 -0.00015 0.00042 0.00027 -0.00391 D124 3.13773 0.00003 -0.00026 0.00104 0.00079 3.13852 D125 3.14123 -0.00001 0.00018 -0.00059 -0.00041 3.14081 D126 -0.00006 0.00000 0.00007 0.00003 0.00011 0.00005 D127 3.11695 0.00000 0.00590 -0.00884 -0.00298 3.11397 D128 -0.02074 0.00005 0.00171 -0.00061 0.00107 -0.01966 D129 0.00269 -0.00018 -0.00200 -0.00159 -0.00358 -0.00089 D130 -3.13500 -0.00013 -0.00619 0.00665 0.00047 -3.13453 D131 -3.11350 -0.00015 -0.00721 0.00996 0.00269 -3.11081 D132 -0.00022 0.00015 0.00101 0.00246 0.00347 0.00324 D133 -0.00458 0.00012 0.00225 -0.00047 0.00177 -0.00281 D134 3.14038 0.00002 -0.00293 0.00512 0.00219 -3.14062 D135 3.13300 0.00007 0.00655 -0.00894 -0.00240 3.13060 D136 -0.00522 -0.00003 0.00137 -0.00335 -0.00198 -0.00720 D137 0.00430 0.00000 -0.00141 0.00238 0.00098 0.00528 D138 -3.14089 -0.00006 -0.00499 0.00607 0.00109 -3.13981 D139 -3.14066 0.00010 0.00378 -0.00321 0.00056 -3.14010 D140 -0.00267 0.00003 0.00019 0.00048 0.00067 -0.00200 D141 -0.00234 -0.00009 0.00023 -0.00278 -0.00256 -0.00490 D142 -3.14069 -0.00003 0.00345 -0.00610 -0.00266 3.13984 Item Value Threshold Converged? Maximum Force 0.004312 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.153120 0.001800 NO RMS Displacement 0.029610 0.001200 NO Predicted change in Energy=-2.274457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716095 0.397287 -0.135525 2 6 0 -0.355628 0.602791 0.111346 3 6 0 0.351206 -0.617941 -0.063257 4 7 0 -1.865201 -0.954436 -0.449047 5 8 0 -0.508496 -2.832625 -0.708609 6 6 0 -3.059398 -1.747112 -0.744614 7 6 0 -3.545745 -2.633995 0.422670 8 1 0 -2.789887 -2.396592 -1.582990 9 1 0 -3.856732 -1.087974 -1.090545 10 6 0 -4.710605 -3.509651 -0.064335 11 1 0 -5.578139 -2.896990 -0.342897 12 1 0 -5.034478 -4.201323 0.721548 13 1 0 -4.426816 -4.108078 -0.938165 14 6 0 -3.930980 -1.836982 1.674702 15 1 0 -2.706449 -3.292201 0.676323 16 1 0 -4.793248 -1.185935 1.487752 17 1 0 -3.104924 -1.209951 2.027699 18 1 0 -4.199828 -2.518369 2.490391 19 6 0 0.603075 1.627616 0.453587 20 7 0 1.866319 0.949132 0.452513 21 6 0 1.716670 -0.405207 0.148838 22 8 0 0.509276 2.825181 0.721340 23 6 0 3.055395 1.740551 0.771102 24 6 0 3.537425 2.649702 -0.380065 25 1 0 2.780633 2.373055 1.621003 26 1 0 3.854119 1.078156 1.106505 27 6 0 4.702549 3.515073 0.121302 28 1 0 4.417515 4.104012 1.001150 29 1 0 5.029224 4.214237 -0.656508 30 1 0 5.568098 2.897085 0.394777 31 6 0 3.921326 1.874303 -1.646181 32 1 0 2.697902 3.313114 -0.620211 33 1 0 4.787382 1.224210 -1.472626 34 1 0 4.183515 2.568484 -2.453070 35 1 0 3.096736 1.248472 -2.004730 36 6 0 2.747148 -1.417140 0.088528 37 6 0 2.511515 -2.745391 -0.243352 38 16 0 4.459234 -1.197047 0.453033 39 6 0 4.797669 -2.864521 0.155313 40 6 0 3.671596 -3.556316 -0.206292 41 1 0 1.520126 -3.105922 -0.499863 42 1 0 3.669443 -4.615370 -0.439091 43 6 0 -2.744111 1.412075 -0.101772 44 6 0 -2.514429 2.740203 0.233975 45 6 0 -3.671091 3.553675 0.162199 46 1 0 -1.529269 3.099747 0.514571 47 6 0 -4.788110 2.863433 -0.229336 48 1 0 -3.672333 4.613862 0.389817 49 16 0 -4.446250 1.193762 -0.511313 50 1 0 -5.795574 3.233275 -0.367382 51 6 0 -0.604133 -1.637063 -0.432205 52 1 0 5.809646 -3.232093 0.263151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2313291 0.1080671 0.0774297 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.7836537940 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001184 0.000247 -0.000239 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.13165736 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032483 -0.000053187 -0.000337427 2 6 -0.000031583 0.000122428 0.000788969 3 6 0.000019620 0.000076458 0.000465933 4 7 0.000249420 -0.000467169 -0.001016216 5 8 0.000390757 0.000008503 -0.000385202 6 6 0.000507945 -0.000143525 0.000652208 7 6 -0.000392704 -0.000151973 -0.000090384 8 1 -0.000044835 0.000020456 0.000071186 9 1 -0.000263012 -0.000151681 0.000109864 10 6 -0.000238188 0.000324915 0.000114467 11 1 0.000077569 0.000050776 0.000057478 12 1 -0.000185323 0.000267606 -0.000107126 13 1 -0.000067995 0.000012099 -0.000011515 14 6 -0.000038579 -0.000124450 -0.000060415 15 1 -0.000132952 -0.000368474 -0.000051648 16 1 0.000121636 0.000113873 0.000029524 17 1 0.000016246 0.000032638 0.000007130 18 1 -0.000004411 0.000127981 -0.000033766 19 6 0.000054836 -0.000165316 -0.000266439 20 7 0.000047503 -0.000127260 -0.000177849 21 6 0.000043199 -0.000169300 -0.000657766 22 8 -0.000011855 0.000015305 0.000006881 23 6 -0.000050703 0.000045058 0.000315935 24 6 -0.000068857 0.000102276 -0.000008968 25 1 0.000044922 -0.000051761 0.000012138 26 1 -0.000068754 -0.000122529 0.000005713 27 6 -0.000007439 0.000032277 0.000051294 28 1 0.000009301 -0.000002928 0.000001635 29 1 -0.000012280 0.000001573 -0.000006336 30 1 -0.000009436 -0.000004048 -0.000007681 31 6 -0.000001823 -0.000007409 0.000004697 32 1 -0.000030835 -0.000012014 -0.000017002 33 1 -0.000015236 -0.000014091 -0.000000610 34 1 0.000000390 -0.000010725 -0.000005653 35 1 -0.000015262 0.000012759 0.000015744 36 6 -0.000054242 -0.000013455 -0.000079497 37 6 -0.000048467 -0.000011834 0.000108415 38 16 0.000063238 0.000209451 -0.000015872 39 6 -0.000007428 -0.000017258 -0.000045057 40 6 -0.000002835 0.000027817 -0.000050514 41 1 -0.000071305 -0.000006714 0.000002231 42 1 -0.000003490 0.000006288 0.000024269 43 6 0.000157696 -0.000012031 -0.000157645 44 6 0.000043819 0.000029924 -0.000140393 45 6 0.000032380 0.000037549 0.000239790 46 1 -0.000009031 -0.000058422 -0.000015193 47 6 0.000100984 0.000065977 -0.000053796 48 1 0.000042454 -0.000031675 -0.000088683 49 16 -0.000054223 0.000425437 0.000116065 50 1 0.000017114 -0.000001500 -0.000075472 51 6 -0.000125404 0.000120124 0.000746043 52 1 -0.000005023 0.000011179 0.000016519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016216 RMS 0.000195022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242655 RMS 0.000205489 Search for a local minimum. Step number 5 out of a maximum of 305 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 2 3 4 5 DE= -2.27D-04 DEPred=-2.27D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 1.4270D+00 2.7555D-01 Trust test= 9.98D-01 RLast= 9.18D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00230 0.00245 0.00291 0.00297 0.00309 Eigenvalues --- 0.00324 0.00816 0.00900 0.01068 0.01251 Eigenvalues --- 0.01332 0.01391 0.01430 0.01486 0.01546 Eigenvalues --- 0.01554 0.01581 0.01632 0.01651 0.01716 Eigenvalues --- 0.01761 0.01797 0.01822 0.02015 0.02020 Eigenvalues --- 0.02025 0.02099 0.02107 0.02117 0.02141 Eigenvalues --- 0.02263 0.02264 0.03080 0.03398 0.03475 Eigenvalues --- 0.03965 0.04437 0.04560 0.04722 0.05001 Eigenvalues --- 0.05017 0.05299 0.05344 0.05349 0.05373 Eigenvalues --- 0.05394 0.05401 0.05480 0.05494 0.05517 Eigenvalues --- 0.05541 0.09727 0.09870 0.13013 0.13036 Eigenvalues --- 0.15613 0.15940 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16028 0.16235 0.16541 Eigenvalues --- 0.16762 0.17263 0.22065 0.22128 0.22133 Eigenvalues --- 0.22365 0.23777 0.23832 0.24846 0.24940 Eigenvalues --- 0.24950 0.24988 0.24989 0.24995 0.24995 Eigenvalues --- 0.24996 0.24998 0.25077 0.26712 0.28108 Eigenvalues --- 0.28238 0.28649 0.28789 0.28880 0.28930 Eigenvalues --- 0.29105 0.29421 0.31854 0.31989 0.33485 Eigenvalues --- 0.33892 0.34043 0.34051 0.34074 0.34083 Eigenvalues --- 0.34084 0.34102 0.34103 0.34133 0.34168 Eigenvalues --- 0.34185 0.34263 0.34281 0.34378 0.34437 Eigenvalues --- 0.34666 0.34743 0.35331 0.35457 0.35476 Eigenvalues --- 0.35478 0.35626 0.35746 0.35753 0.36404 Eigenvalues --- 0.36543 0.36688 0.37307 0.38629 0.38818 Eigenvalues --- 0.38840 0.40658 0.41592 0.41764 0.43575 Eigenvalues --- 0.44068 0.44661 0.45167 0.45420 0.45551 Eigenvalues --- 0.49457 0.49509 0.66857 0.91126 0.91347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.55974214D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77833 0.08895 0.13272 Iteration 1 RMS(Cart)= 0.01316074 RMS(Int)= 0.00005075 Iteration 2 RMS(Cart)= 0.00008178 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64160 0.00009 0.00046 -0.00020 0.00025 2.64185 R2 2.63729 0.00042 0.00007 0.00023 0.00030 2.63759 R3 2.73047 0.00056 0.00030 0.00049 0.00079 2.73126 R4 2.68600 0.00016 0.00026 0.00000 0.00026 2.68626 R5 2.72966 0.00002 0.00036 -0.00044 -0.00008 2.72958 R6 2.64206 0.00028 -0.00003 0.00042 0.00039 2.64245 R7 2.73025 -0.00004 -0.00003 -0.00014 -0.00017 2.73008 R8 2.76560 -0.00036 -0.00055 0.00017 -0.00038 2.76521 R9 2.71000 -0.00019 -0.00032 0.00006 -0.00026 2.70973 R10 2.32591 -0.00017 -0.00006 -0.00003 -0.00008 2.32583 R11 2.91878 -0.00028 0.00048 -0.00211 -0.00162 2.91716 R12 2.06779 0.00006 0.00014 -0.00009 0.00005 2.06784 R13 2.06134 -0.00026 0.00000 -0.00050 -0.00050 2.06084 R14 2.90357 -0.00068 -0.00082 -0.00033 -0.00115 2.90243 R15 2.89765 0.00015 0.00067 -0.00100 -0.00033 2.89732 R16 2.07181 0.00032 -0.00005 0.00073 0.00068 2.07249 R17 2.07489 0.00010 0.00011 0.00008 0.00019 2.07508 R18 2.07088 -0.00015 -0.00009 -0.00020 -0.00029 2.07059 R19 2.07201 0.00000 0.00017 -0.00027 -0.00010 2.07191 R20 2.07209 0.00017 0.00029 -0.00007 0.00022 2.07231 R21 2.07021 0.00001 -0.00023 0.00052 0.00029 2.07050 R22 2.07174 -0.00006 -0.00015 0.00013 -0.00002 2.07173 R23 2.70972 -0.00006 -0.00002 -0.00021 -0.00024 2.70948 R24 2.32571 0.00001 0.00005 -0.00003 0.00002 2.32573 R25 2.63808 -0.00032 -0.00015 -0.00028 -0.00044 2.63764 R26 2.76556 0.00007 0.00004 0.00006 0.00010 2.76566 R27 2.73164 -0.00004 0.00001 -0.00005 -0.00005 2.73159 R28 2.91783 0.00013 0.00016 0.00024 0.00039 2.91822 R29 2.06827 -0.00002 0.00004 -0.00016 -0.00012 2.06814 R30 2.06077 0.00012 0.00007 0.00014 0.00021 2.06099 R31 2.90167 0.00002 0.00002 0.00002 0.00004 2.90171 R32 2.89793 0.00003 -0.00002 0.00014 0.00012 2.89805 R33 2.07232 -0.00003 -0.00006 0.00007 0.00001 2.07233 R34 2.07201 0.00000 0.00001 -0.00002 -0.00001 2.07200 R35 2.07055 0.00000 0.00000 0.00001 0.00001 2.07056 R36 2.07515 0.00001 0.00000 0.00001 0.00002 2.07516 R37 2.07250 0.00002 -0.00004 0.00005 0.00002 2.07252 R38 2.07156 -0.00001 0.00000 -0.00003 -0.00003 2.07153 R39 2.07024 -0.00001 -0.00001 -0.00002 -0.00003 2.07021 R40 2.62524 0.00000 0.00002 -0.00003 -0.00002 2.62522 R41 3.33393 -0.00003 0.00000 -0.00006 -0.00007 3.33387 R42 2.67565 0.00002 -0.00001 0.00005 0.00004 2.67570 R43 2.05158 -0.00006 -0.00001 -0.00010 -0.00011 2.05147 R44 3.26417 -0.00001 -0.00003 0.00003 0.00001 3.26417 R45 2.58925 0.00002 0.00001 0.00000 0.00001 2.58926 R46 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62489 0.00011 0.00004 0.00020 0.00024 2.62513 R49 3.33399 0.00003 0.00031 -0.00053 -0.00022 3.33378 R50 2.67565 0.00011 -0.00001 0.00022 0.00020 2.67586 R51 2.05150 -0.00001 0.00001 -0.00006 -0.00006 2.05145 R52 2.58932 -0.00011 -0.00004 -0.00008 -0.00012 2.58920 R53 2.04912 0.00000 0.00001 -0.00002 -0.00002 2.04910 R54 3.26446 -0.00001 -0.00003 -0.00005 -0.00008 3.26438 R55 2.04477 0.00001 0.00000 0.00003 0.00003 2.04480 A1 1.86089 -0.00035 -0.00034 -0.00036 -0.00069 1.86020 A2 2.19575 -0.00053 0.00088 -0.00143 -0.00055 2.19520 A3 2.22620 0.00088 -0.00052 0.00181 0.00129 2.22749 A4 1.91349 0.00027 0.00001 0.00052 0.00052 1.91402 A5 2.48502 -0.00022 0.00032 -0.00054 -0.00024 2.48478 A6 1.88429 -0.00004 -0.00038 0.00029 -0.00010 1.88419 A7 1.91385 -0.00013 0.00019 -0.00039 -0.00020 1.91365 A8 1.88426 -0.00018 -0.00006 -0.00034 -0.00039 1.88387 A9 2.48464 0.00031 -0.00014 0.00091 0.00075 2.48539 A10 2.28784 0.00077 -0.00008 0.00185 0.00177 2.28961 A11 1.94384 0.00013 0.00033 0.00004 0.00037 1.94422 A12 2.05116 -0.00090 -0.00031 -0.00174 -0.00205 2.04911 A13 1.99909 -0.00124 -0.00001 -0.00535 -0.00536 1.99373 A14 1.84964 0.00033 0.00021 0.00123 0.00145 1.85109 A15 1.91050 0.00037 -0.00021 0.00062 0.00042 1.91092 A16 1.89207 0.00038 0.00008 0.00211 0.00219 1.89426 A17 1.93529 0.00043 0.00054 0.00023 0.00077 1.93606 A18 1.87100 -0.00022 -0.00070 0.00167 0.00097 1.87197 A19 1.90331 -0.00013 -0.00229 0.00169 -0.00061 1.90270 A20 1.97984 -0.00020 0.00058 -0.00319 -0.00259 1.97725 A21 1.85305 0.00021 0.00207 -0.00074 0.00133 1.85439 A22 1.94395 0.00017 -0.00044 0.00078 0.00034 1.94429 A23 1.88762 -0.00007 -0.00002 0.00028 0.00025 1.88787 A24 1.89175 0.00003 0.00021 0.00125 0.00146 1.89321 A25 1.94059 0.00010 0.00028 0.00000 0.00028 1.94087 A26 1.93527 -0.00043 -0.00085 -0.00062 -0.00147 1.93380 A27 1.94703 -0.00002 0.00040 -0.00087 -0.00047 1.94656 A28 1.87613 0.00014 0.00035 -0.00016 0.00019 1.87632 A29 1.88268 0.00002 -0.00017 0.00089 0.00072 1.88340 A30 1.87920 0.00021 -0.00001 0.00085 0.00085 1.88005 A31 1.94655 -0.00004 0.00008 -0.00037 -0.00029 1.94625 A32 1.95106 -0.00002 0.00040 -0.00107 -0.00067 1.95038 A33 1.92417 0.00018 -0.00010 0.00146 0.00136 1.92553 A34 1.88395 -0.00002 0.00014 -0.00069 -0.00056 1.88339 A35 1.87868 -0.00005 -0.00023 0.00050 0.00027 1.87895 A36 1.87644 -0.00007 -0.00032 0.00021 -0.00010 1.87634 A37 1.82226 0.00003 0.00012 -0.00003 0.00011 1.82237 A38 2.33413 0.00000 0.00039 -0.00032 0.00008 2.33421 A39 2.12672 -0.00003 -0.00051 0.00033 -0.00017 2.12655 A40 1.94418 0.00010 0.00001 0.00008 0.00010 1.94428 A41 2.04851 0.00033 0.00015 0.00052 0.00067 2.04918 A42 2.29041 -0.00043 -0.00022 -0.00051 -0.00072 2.28969 A43 1.86012 0.00004 -0.00003 0.00003 0.00001 1.86013 A44 2.19368 0.00095 0.00030 0.00202 0.00232 2.19600 A45 2.22914 -0.00099 -0.00024 -0.00199 -0.00223 2.22691 A46 1.99300 0.00027 0.00060 -0.00002 0.00058 1.99358 A47 1.85208 -0.00012 -0.00022 -0.00057 -0.00079 1.85129 A48 1.91089 -0.00012 -0.00032 0.00016 -0.00016 1.91073 A49 1.89341 0.00000 -0.00026 0.00047 0.00020 1.89361 A50 1.93725 -0.00008 0.00020 -0.00023 -0.00003 1.93722 A51 1.87137 0.00005 -0.00006 0.00021 0.00015 1.87152 A52 1.90211 0.00005 -0.00008 0.00042 0.00034 1.90245 A53 1.97793 -0.00002 0.00034 -0.00033 0.00001 1.97794 A54 1.85509 -0.00001 -0.00012 0.00016 0.00004 1.85513 A55 1.94399 -0.00003 -0.00006 -0.00011 -0.00016 1.94382 A56 1.88752 -0.00001 -0.00003 -0.00021 -0.00024 1.88728 A57 1.89308 0.00002 -0.00007 0.00007 0.00000 1.89308 A58 1.94708 -0.00002 -0.00001 -0.00009 -0.00010 1.94698 A59 1.93271 0.00002 0.00001 0.00013 0.00014 1.93284 A60 1.94147 0.00000 0.00007 -0.00012 -0.00005 1.94141 A61 1.88011 0.00000 -0.00003 0.00005 0.00002 1.88013 A62 1.88319 0.00000 -0.00002 0.00002 0.00000 1.88320 A63 1.87642 -0.00001 -0.00002 0.00002 0.00000 1.87642 A64 1.94631 0.00000 0.00008 -0.00015 -0.00007 1.94624 A65 1.92559 0.00000 -0.00010 0.00015 0.00004 1.92564 A66 1.95049 0.00003 0.00005 0.00010 0.00015 1.95064 A67 1.87861 0.00000 -0.00001 -0.00003 -0.00004 1.87857 A68 1.88342 -0.00001 0.00003 -0.00004 -0.00001 1.88341 A69 1.87640 -0.00002 -0.00005 -0.00003 -0.00008 1.87632 A70 2.16323 0.00060 0.00012 0.00136 0.00148 2.16470 A71 2.20912 -0.00067 -0.00011 -0.00151 -0.00163 2.20749 A72 1.91053 0.00007 0.00001 0.00016 0.00017 1.91070 A73 1.98490 -0.00008 -0.00001 -0.00019 -0.00020 1.98471 A74 2.12804 0.00008 0.00003 0.00021 0.00024 2.12828 A75 2.17023 0.00000 -0.00001 -0.00003 -0.00005 2.17019 A76 1.60490 -0.00002 -0.00001 -0.00004 -0.00005 1.60485 A77 1.95181 0.00000 0.00002 -0.00006 -0.00004 1.95177 A78 2.08747 -0.00001 -0.00001 0.00000 -0.00001 2.08746 A79 2.24390 0.00001 -0.00001 0.00005 0.00004 2.24394 A80 1.97262 0.00003 -0.00001 0.00012 0.00012 1.97274 A81 2.15571 -0.00002 0.00000 -0.00006 -0.00006 2.15565 A82 2.15485 -0.00002 0.00000 -0.00006 -0.00006 2.15480 A83 2.16462 -0.00033 0.00042 -0.00077 -0.00034 2.16428 A84 2.20693 0.00062 -0.00026 0.00127 0.00102 2.20795 A85 1.91129 -0.00029 -0.00012 -0.00060 -0.00072 1.91057 A86 1.98450 0.00015 0.00002 0.00037 0.00039 1.98490 A87 2.12845 -0.00013 0.00012 -0.00057 -0.00044 2.12801 A88 2.17020 -0.00002 -0.00014 0.00019 0.00005 2.17025 A89 1.97255 0.00003 0.00010 -0.00001 0.00009 1.97263 A90 2.15559 0.00001 -0.00010 0.00024 0.00014 2.15573 A91 2.15505 -0.00004 0.00000 -0.00023 -0.00023 2.15482 A92 1.95218 -0.00013 -0.00004 -0.00043 -0.00046 1.95172 A93 2.24376 0.00005 0.00000 0.00019 0.00020 2.24396 A94 2.08724 0.00008 0.00002 0.00024 0.00027 2.08751 A95 1.60424 0.00024 0.00003 0.00068 0.00071 1.60495 A96 1.82213 0.00014 0.00003 0.00015 0.00017 1.82230 A97 2.33386 0.00032 0.00039 0.00042 0.00078 2.33465 A98 2.12711 -0.00046 -0.00041 -0.00045 -0.00088 2.12623 D1 0.01212 -0.00007 0.00061 -0.00369 -0.00308 0.00903 D2 3.11813 0.00009 -0.00153 0.00846 0.00693 3.12506 D3 -3.10316 -0.00013 -0.00059 -0.00437 -0.00496 -3.10812 D4 0.00285 0.00002 -0.00273 0.00779 0.00506 0.00791 D5 3.09502 0.00001 -0.00276 0.00758 0.00482 3.09984 D6 -0.01726 0.00001 -0.00053 0.00096 0.00043 -0.01683 D7 -0.07349 0.00005 -0.00151 0.00821 0.00671 -0.06679 D8 3.09742 0.00005 0.00072 0.00159 0.00231 3.09973 D9 -0.04268 -0.00017 0.00302 -0.01648 -0.01346 -0.05614 D10 3.06759 -0.00018 0.00594 -0.02086 -0.01492 3.05267 D11 3.13072 -0.00022 0.00155 -0.01725 -0.01569 3.11503 D12 -0.04220 -0.00023 0.00448 -0.02163 -0.01715 -0.05935 D13 3.11435 0.00020 -0.00059 0.01003 0.00944 3.12379 D14 -0.00280 0.00010 -0.00048 0.00503 0.00456 0.00175 D15 -0.00442 0.00010 0.00077 0.00225 0.00302 -0.00139 D16 -3.12157 0.00000 0.00088 -0.00275 -0.00186 -3.12343 D17 -3.09676 -0.00016 0.00373 -0.01236 -0.00863 -3.10539 D18 0.05800 -0.00017 -0.00095 -0.00999 -0.01093 0.04707 D19 0.00961 0.00000 0.00161 -0.00032 0.00130 0.01090 D20 -3.11882 -0.00001 -0.00306 0.00205 -0.00101 -3.11982 D21 -0.00290 -0.00016 -0.00291 -0.00327 -0.00618 -0.00908 D22 3.11663 -0.00006 -0.00113 -0.00035 -0.00148 3.11515 D23 3.10062 -0.00002 -0.00307 0.00447 0.00139 3.10201 D24 -0.06303 0.00008 -0.00130 0.00739 0.00610 -0.05693 D25 -0.00734 -0.00009 0.00014 -0.00421 -0.00407 -0.01140 D26 3.12070 0.00021 0.00343 0.00650 0.00994 3.13064 D27 -3.11124 -0.00023 0.00030 -0.01187 -0.01157 -3.12281 D28 0.01680 0.00007 0.00359 -0.00116 0.00243 0.01923 D29 -1.78699 0.00007 0.00004 0.00759 0.00764 -1.77935 D30 2.41126 0.00010 -0.00020 0.00726 0.00706 2.41832 D31 0.39882 0.00000 0.00060 0.00436 0.00496 0.40379 D32 1.32382 0.00008 -0.00229 0.01457 0.01228 1.33610 D33 -0.76112 0.00011 -0.00253 0.01424 0.01170 -0.74941 D34 -2.77356 0.00001 -0.00173 0.01134 0.00961 -2.76395 D35 0.01529 0.00005 0.00024 0.00204 0.00229 0.01758 D36 -3.11477 -0.00021 -0.00255 -0.00708 -0.00963 -3.12440 D37 -3.10138 0.00002 0.00214 -0.00365 -0.00150 -3.10288 D38 0.05174 -0.00024 -0.00066 -0.01277 -0.01342 0.03833 D39 -3.04387 -0.00003 -0.00561 0.00343 -0.00218 -3.04605 D40 1.06194 -0.00001 -0.00372 0.00342 -0.00030 1.06164 D41 -1.01375 -0.00006 -0.00569 0.00420 -0.00149 -1.01524 D42 -0.98284 -0.00012 -0.00529 0.00313 -0.00217 -0.98500 D43 3.12297 -0.00010 -0.00340 0.00312 -0.00028 3.12269 D44 1.04727 -0.00015 -0.00537 0.00390 -0.00147 1.04580 D45 1.06658 0.00009 -0.00578 0.00656 0.00078 1.06736 D46 -1.11080 0.00011 -0.00389 0.00655 0.00267 -1.10813 D47 3.09669 0.00005 -0.00586 0.00733 0.00148 3.09817 D48 -1.12336 0.00011 0.00051 0.00846 0.00897 -1.11439 D49 3.07354 0.00015 0.00044 0.00908 0.00952 3.08307 D50 0.97911 0.00019 0.00076 0.00900 0.00976 0.98887 D51 1.07488 -0.00012 -0.00071 0.00614 0.00543 1.08031 D52 -1.01140 -0.00007 -0.00077 0.00676 0.00598 -1.00542 D53 -3.10584 -0.00004 -0.00046 0.00668 0.00622 -3.09962 D54 -3.13127 -0.00003 -0.00073 0.00831 0.00758 -3.12368 D55 1.06564 0.00001 -0.00079 0.00892 0.00813 1.07377 D56 -1.02880 0.00005 -0.00047 0.00884 0.00837 -1.02043 D57 1.12485 -0.00014 -0.00346 0.00427 0.00081 1.12566 D58 -0.98617 -0.00008 -0.00397 0.00617 0.00220 -0.98397 D59 -3.07231 -0.00011 -0.00377 0.00563 0.00186 -3.07045 D60 -1.03044 0.00004 -0.00053 0.00384 0.00331 -1.02713 D61 -3.14145 0.00011 -0.00104 0.00574 0.00470 -3.13676 D62 1.05559 0.00008 -0.00084 0.00520 0.00436 1.05994 D63 -3.10501 0.00002 -0.00038 0.00226 0.00188 -3.10314 D64 1.06716 0.00008 -0.00089 0.00415 0.00327 1.07042 D65 -1.01899 0.00005 -0.00068 0.00361 0.00293 -1.01606 D66 -0.01183 -0.00010 -0.00352 -0.00174 -0.00526 -0.01709 D67 -3.14086 -0.00011 -0.00063 -0.00805 -0.00868 3.13364 D68 3.11856 -0.00009 0.00045 -0.00376 -0.00330 3.11526 D69 -0.01047 -0.00010 0.00334 -0.01007 -0.00672 -0.01719 D70 0.00937 0.00016 0.00404 0.00313 0.00717 0.01654 D71 -3.10957 0.00003 0.00221 0.00006 0.00228 -3.10729 D72 3.13614 0.00018 0.00063 0.01059 0.01122 -3.13583 D73 0.01719 0.00005 -0.00120 0.00752 0.00633 0.02352 D74 -1.33225 -0.00003 -0.00026 0.00231 0.00204 -1.33021 D75 0.75245 0.00004 -0.00039 0.00248 0.00209 0.75454 D76 2.76679 -0.00003 -0.00073 0.00250 0.00177 2.76856 D77 1.82489 -0.00005 0.00331 -0.00551 -0.00220 1.82268 D78 -2.37360 0.00002 0.00318 -0.00534 -0.00215 -2.37575 D79 -0.35926 -0.00005 0.00285 -0.00532 -0.00247 -0.36173 D80 0.04447 0.00000 -0.00073 0.00148 0.00074 0.04521 D81 -3.06764 -0.00005 -0.00160 0.00148 -0.00012 -3.06775 D82 -3.12385 0.00014 0.00142 0.00506 0.00648 -3.11737 D83 0.04723 0.00009 0.00056 0.00506 0.00562 0.05285 D84 3.05152 0.00001 0.00013 -0.00207 -0.00194 3.04958 D85 -1.05653 -0.00001 0.00023 -0.00213 -0.00189 -1.05842 D86 1.02105 0.00001 0.00026 -0.00212 -0.00186 1.01919 D87 0.99026 0.00000 0.00021 -0.00166 -0.00144 0.98882 D88 -3.11778 -0.00002 0.00032 -0.00172 -0.00139 -3.11918 D89 -1.04021 0.00000 0.00035 -0.00171 -0.00136 -1.04157 D90 -1.06153 -0.00001 0.00033 -0.00206 -0.00173 -1.06326 D91 1.11361 -0.00003 0.00044 -0.00211 -0.00168 1.11193 D92 -3.09201 -0.00001 0.00046 -0.00211 -0.00165 -3.09365 D93 -0.98981 -0.00001 0.00072 -0.00221 -0.00150 -0.99131 D94 -3.08370 -0.00001 0.00075 -0.00230 -0.00155 -3.08525 D95 1.11395 -0.00001 0.00073 -0.00233 -0.00160 1.11235 D96 3.09844 0.00000 0.00037 -0.00202 -0.00164 3.09680 D97 1.00456 0.00000 0.00041 -0.00210 -0.00169 1.00286 D98 -1.08098 0.00000 0.00039 -0.00213 -0.00174 -1.08272 D99 1.01981 0.00000 0.00052 -0.00191 -0.00139 1.01842 D100 -1.07407 0.00000 0.00055 -0.00200 -0.00145 -1.07552 D101 3.12358 0.00000 0.00053 -0.00203 -0.00150 3.12208 D102 -1.12842 -0.00001 -0.00019 0.00055 0.00036 -1.12806 D103 3.06804 -0.00001 -0.00016 0.00058 0.00042 3.06846 D104 0.98136 0.00000 -0.00005 0.00045 0.00040 0.98176 D105 1.02387 0.00001 -0.00008 0.00077 0.00069 1.02456 D106 -1.06286 0.00002 -0.00005 0.00080 0.00076 -1.06211 D107 3.13365 0.00002 0.00005 0.00068 0.00073 3.13438 D108 3.09918 -0.00001 -0.00020 0.00049 0.00030 3.09948 D109 1.01245 0.00000 -0.00017 0.00053 0.00036 1.01281 D110 -1.07423 0.00000 -0.00006 0.00040 0.00034 -1.07389 D111 -3.11763 0.00000 -0.00046 0.00071 0.00024 -3.11739 D112 0.01975 -0.00001 0.00005 -0.00055 -0.00050 0.01924 D113 -0.00115 0.00003 0.00027 0.00068 0.00094 -0.00021 D114 3.13622 0.00003 0.00078 -0.00058 0.00020 3.13642 D115 3.11477 0.00003 0.00048 -0.00071 -0.00023 3.11454 D116 -0.00088 -0.00003 -0.00028 -0.00073 -0.00101 -0.00189 D117 0.00330 -0.00001 -0.00011 -0.00023 -0.00034 0.00296 D118 -3.13912 0.00001 0.00004 0.00009 0.00013 -3.13899 D119 -3.13396 -0.00001 -0.00064 0.00107 0.00043 -3.13353 D120 0.00681 0.00001 -0.00049 0.00139 0.00090 0.00770 D121 0.00275 0.00002 0.00022 0.00062 0.00085 0.00360 D122 3.14153 -0.00001 -0.00001 -0.00012 -0.00013 3.14140 D123 -0.00391 -0.00001 -0.00011 -0.00035 -0.00046 -0.00437 D124 3.13852 -0.00003 -0.00026 -0.00067 -0.00093 3.13759 D125 3.14081 0.00002 0.00015 0.00048 0.00063 3.14144 D126 0.00005 0.00000 0.00000 0.00016 0.00016 0.00021 D127 3.11397 0.00004 0.00263 -0.00218 0.00044 3.11440 D128 -0.01966 0.00000 0.00033 -0.00027 0.00006 -0.01961 D129 -0.00089 0.00004 0.00013 0.00152 0.00165 0.00075 D130 -3.13453 -0.00001 -0.00217 0.00343 0.00127 -3.13326 D131 -3.11081 -0.00005 -0.00300 0.00180 -0.00121 -3.11202 D132 0.00324 -0.00006 -0.00043 -0.00206 -0.00249 0.00075 D133 -0.00281 0.00002 0.00036 0.00005 0.00041 -0.00240 D134 -3.14062 -0.00008 -0.00146 -0.00047 -0.00194 3.14063 D135 3.13060 0.00006 0.00272 -0.00192 0.00080 3.13140 D136 -0.00720 -0.00003 0.00090 -0.00245 -0.00155 -0.00875 D137 0.00528 -0.00006 -0.00069 -0.00166 -0.00235 0.00293 D138 -3.13981 -0.00007 -0.00190 0.00061 -0.00129 -3.14110 D139 -3.14010 0.00003 0.00113 -0.00113 0.00000 -3.14010 D140 -0.00200 0.00002 -0.00008 0.00114 0.00106 -0.00095 D141 -0.00490 0.00007 0.00064 0.00214 0.00278 -0.00212 D142 3.13984 0.00008 0.00174 0.00010 0.00183 -3.14152 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.086041 0.001800 NO RMS Displacement 0.013176 0.001200 NO Predicted change in Energy=-4.322392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717777 0.392650 -0.138674 2 6 0 -0.356814 0.600601 0.104131 3 6 0 0.352116 -0.619053 -0.070641 4 7 0 -1.864159 -0.959146 -0.453857 5 8 0 -0.506431 -2.836086 -0.710535 6 6 0 -3.054925 -1.755496 -0.752382 7 6 0 -3.540283 -2.633714 0.420713 8 1 0 -2.780759 -2.409177 -1.586008 9 1 0 -3.852286 -1.099883 -1.104068 10 6 0 -4.702528 -3.514645 -0.061085 11 1 0 -5.567814 -2.905304 -0.353951 12 1 0 -5.031389 -4.193673 0.733487 13 1 0 -4.413132 -4.126049 -0.923956 14 6 0 -3.929618 -1.824270 1.663253 15 1 0 -2.700228 -3.288639 0.681790 16 1 0 -4.793776 -1.178072 1.467714 17 1 0 -3.105915 -1.189910 2.009054 18 1 0 -4.196649 -2.496305 2.487243 19 6 0 0.599705 1.625893 0.450871 20 7 0 1.863905 0.949455 0.450434 21 6 0 1.716371 -0.405519 0.149633 22 8 0 0.503962 2.823091 0.719634 23 6 0 3.053024 1.743568 0.762332 24 6 0 3.530582 2.649992 -0.393119 25 1 0 2.779553 2.378074 1.611071 26 1 0 3.853697 1.083194 1.097439 27 6 0 4.694411 3.520427 0.102517 28 1 0 4.409067 4.113002 0.979813 29 1 0 5.018682 4.216506 -0.679061 30 1 0 5.561624 2.905664 0.378013 31 6 0 3.914110 1.871082 -1.657269 32 1 0 2.688926 3.310427 -0.634025 33 1 0 4.781963 1.223595 -1.482893 34 1 0 4.173392 2.563029 -2.466993 35 1 0 3.090436 1.242121 -2.012385 36 6 0 2.750323 -1.414141 0.094106 37 6 0 2.522994 -2.742820 -0.241790 38 16 0 4.458957 -1.186491 0.469830 39 6 0 4.806925 -2.852123 0.172766 40 6 0 3.686545 -3.548446 -0.197741 41 1 0 1.535115 -3.107651 -0.505415 42 1 0 3.690945 -4.607062 -0.432499 43 6 0 -2.747848 1.405675 -0.097573 44 6 0 -2.521712 2.729645 0.257012 45 6 0 -3.678853 3.543032 0.190032 46 1 0 -1.538458 3.086154 0.547859 47 6 0 -4.793269 2.857099 -0.216010 48 1 0 -3.682827 4.599696 0.433405 49 16 0 -4.447022 1.192499 -0.521388 50 1 0 -5.800658 3.227480 -0.353270 51 6 0 -0.601614 -1.638838 -0.441567 52 1 0 5.819885 -3.215134 0.286658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316650 0.1080290 0.0774758 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.2643383409 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000432 0.000009 -0.000745 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.13169168 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049876 -0.000059226 0.000023215 2 6 -0.000046882 0.000058569 0.000466538 3 6 -0.000159787 0.000141386 0.000473871 4 7 0.000016718 0.000054426 0.000090124 5 8 -0.000124242 0.000227833 0.000283960 6 6 0.000242687 0.000148525 0.000076819 7 6 -0.000038190 -0.000294932 0.000021781 8 1 -0.000100472 0.000113018 -0.000021915 9 1 0.000032132 0.000029170 0.000138720 10 6 -0.000129890 0.000138401 -0.000056548 11 1 0.000019642 -0.000000872 0.000054453 12 1 -0.000056368 0.000065346 -0.000048095 13 1 0.000011528 -0.000023761 0.000018789 14 6 -0.000103204 -0.000044927 -0.000286871 15 1 0.000034328 -0.000147022 -0.000032976 16 1 0.000061412 0.000003014 0.000006476 17 1 0.000113413 -0.000078552 -0.000031629 18 1 0.000005754 0.000068518 0.000017263 19 6 0.000016139 0.000051446 -0.000022838 20 7 -0.000011335 -0.000129367 -0.000408398 21 6 0.000073998 0.000038441 0.000289217 22 8 -0.000011599 -0.000000532 -0.000106712 23 6 0.000016275 0.000106957 0.000042480 24 6 0.000018742 0.000017688 0.000039710 25 1 -0.000028601 0.000029700 -0.000018452 26 1 0.000079447 0.000121575 -0.000002147 27 6 -0.000005939 -0.000024843 -0.000018346 28 1 0.000000693 -0.000002022 -0.000003074 29 1 0.000009884 -0.000011938 0.000001587 30 1 -0.000010476 0.000003676 -0.000007553 31 6 0.000007148 -0.000035210 -0.000014741 32 1 -0.000011402 -0.000015001 -0.000012014 33 1 -0.000017632 -0.000022150 -0.000003453 34 1 0.000000369 0.000000569 -0.000006753 35 1 -0.000000330 -0.000003750 -0.000000716 36 6 0.000044638 -0.000020508 0.000071312 37 6 0.000048932 0.000060036 0.000013480 38 16 -0.000019248 -0.000107898 -0.000048846 39 6 0.000007807 -0.000018289 0.000021669 40 6 -0.000010604 -0.000035492 -0.000008356 41 1 0.000058935 0.000017888 -0.000036199 42 1 0.000000596 -0.000000186 0.000005592 43 6 0.000132866 0.000138656 -0.000097970 44 6 0.000008107 -0.000002323 -0.000177160 45 6 -0.000052920 -0.000006876 0.000038774 46 1 -0.000002707 0.000014553 0.000081277 47 6 -0.000030271 0.000016274 0.000145027 48 1 0.000007280 -0.000019509 -0.000078136 49 16 -0.000033205 -0.000049028 0.000120923 50 1 -0.000004542 -0.000009472 -0.000022254 51 6 -0.000014347 -0.000496857 -0.000982101 52 1 0.000004598 -0.000005124 0.000011198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982101 RMS 0.000133898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710682 RMS 0.000102333 Search for a local minimum. Step number 6 out of a maximum of 305 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 2 3 4 5 6 DE= -3.43D-05 DEPred=-4.32D-05 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 1.4270D+00 1.8774D-01 Trust test= 7.94D-01 RLast= 6.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00229 0.00237 0.00292 0.00295 0.00300 Eigenvalues --- 0.00323 0.00603 0.00891 0.00991 0.01236 Eigenvalues --- 0.01282 0.01415 0.01445 0.01487 0.01552 Eigenvalues --- 0.01558 0.01582 0.01625 0.01651 0.01731 Eigenvalues --- 0.01794 0.01798 0.01830 0.02012 0.02021 Eigenvalues --- 0.02099 0.02108 0.02117 0.02118 0.02262 Eigenvalues --- 0.02264 0.02391 0.03202 0.03406 0.03478 Eigenvalues --- 0.03966 0.04449 0.04565 0.04995 0.05013 Eigenvalues --- 0.05063 0.05304 0.05343 0.05372 0.05394 Eigenvalues --- 0.05396 0.05411 0.05489 0.05494 0.05535 Eigenvalues --- 0.05542 0.09749 0.09880 0.12996 0.13037 Eigenvalues --- 0.15590 0.15936 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 0.16000 Eigenvalues --- 0.16007 0.16014 0.16023 0.16447 0.16539 Eigenvalues --- 0.17144 0.17261 0.22070 0.22122 0.22135 Eigenvalues --- 0.22179 0.23777 0.23844 0.24803 0.24937 Eigenvalues --- 0.24959 0.24964 0.24991 0.24996 0.24996 Eigenvalues --- 0.24998 0.24999 0.25051 0.27977 0.28165 Eigenvalues --- 0.28648 0.28779 0.28824 0.28930 0.29105 Eigenvalues --- 0.29470 0.31121 0.31884 0.32016 0.33449 Eigenvalues --- 0.33892 0.34050 0.34051 0.34073 0.34083 Eigenvalues --- 0.34086 0.34101 0.34103 0.34117 0.34168 Eigenvalues --- 0.34185 0.34266 0.34284 0.34399 0.34473 Eigenvalues --- 0.34726 0.34784 0.35332 0.35458 0.35476 Eigenvalues --- 0.35478 0.35746 0.35753 0.36043 0.36531 Eigenvalues --- 0.36677 0.37188 0.37542 0.38637 0.38809 Eigenvalues --- 0.38881 0.40658 0.41636 0.41765 0.43513 Eigenvalues --- 0.44076 0.44661 0.45168 0.45419 0.46042 Eigenvalues --- 0.49458 0.49508 0.66776 0.91115 0.91351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.76856068D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95059 0.16535 -0.07185 -0.04409 Iteration 1 RMS(Cart)= 0.01012941 RMS(Int)= 0.00006163 Iteration 2 RMS(Cart)= 0.00008212 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64185 0.00006 -0.00013 0.00042 0.00029 2.64214 R2 2.63759 0.00007 -0.00007 0.00011 0.00004 2.63762 R3 2.73126 0.00007 -0.00013 0.00051 0.00038 2.73164 R4 2.68626 -0.00009 -0.00009 -0.00008 -0.00016 2.68610 R5 2.72958 0.00009 -0.00010 0.00017 0.00007 2.72965 R6 2.64245 -0.00031 -0.00003 -0.00043 -0.00047 2.64198 R7 2.73008 -0.00014 0.00000 -0.00048 -0.00048 2.72961 R8 2.76521 0.00005 0.00022 -0.00003 0.00019 2.76540 R9 2.70973 0.00007 0.00013 -0.00002 0.00010 2.70984 R10 2.32583 -0.00012 0.00002 -0.00014 -0.00013 2.32570 R11 2.91716 0.00043 -0.00022 0.00029 0.00008 2.91724 R12 2.06784 -0.00005 -0.00004 -0.00015 -0.00019 2.06766 R13 2.06084 0.00008 0.00001 0.00002 0.00003 2.06087 R14 2.90243 -0.00023 0.00032 -0.00126 -0.00094 2.90149 R15 2.89732 0.00025 -0.00025 0.00038 0.00013 2.89745 R16 2.07249 0.00006 0.00000 0.00051 0.00052 2.07300 R17 2.07508 0.00003 -0.00005 0.00020 0.00015 2.07523 R18 2.07059 -0.00002 0.00004 -0.00023 -0.00019 2.07039 R19 2.07191 0.00002 -0.00006 0.00000 -0.00006 2.07185 R20 2.07231 0.00005 -0.00009 0.00023 0.00014 2.07245 R21 2.07050 -0.00012 0.00008 -0.00006 0.00002 2.07052 R22 2.07173 -0.00006 0.00005 -0.00014 -0.00008 2.07164 R23 2.70948 0.00009 0.00001 0.00006 0.00007 2.70955 R24 2.32573 0.00003 -0.00002 0.00007 0.00006 2.32579 R25 2.63764 0.00018 0.00010 0.00009 0.00019 2.63783 R26 2.76566 0.00005 -0.00001 0.00016 0.00014 2.76580 R27 2.73159 -0.00003 0.00001 -0.00011 -0.00010 2.73149 R28 2.91822 -0.00007 -0.00004 0.00004 0.00000 2.91822 R29 2.06814 0.00002 -0.00002 -0.00004 -0.00006 2.06809 R30 2.06099 -0.00013 -0.00004 -0.00021 -0.00025 2.06074 R31 2.90171 -0.00001 -0.00001 0.00000 -0.00001 2.90170 R32 2.89805 0.00001 0.00001 0.00011 0.00012 2.89817 R33 2.07233 -0.00002 0.00003 -0.00001 0.00001 2.07234 R34 2.07200 0.00000 0.00000 0.00000 -0.00001 2.07199 R35 2.07056 -0.00001 0.00000 -0.00002 -0.00002 2.07054 R36 2.07516 0.00001 0.00000 0.00003 0.00003 2.07519 R37 2.07252 0.00003 0.00000 0.00007 0.00007 2.07259 R38 2.07153 0.00000 0.00000 -0.00003 -0.00003 2.07151 R39 2.07021 0.00000 0.00000 -0.00001 -0.00001 2.07020 R40 2.62522 -0.00005 -0.00001 -0.00011 -0.00012 2.62510 R41 3.33387 0.00001 0.00001 -0.00003 -0.00002 3.33384 R42 2.67570 0.00000 0.00000 0.00002 0.00003 2.67572 R43 2.05147 0.00004 0.00001 0.00003 0.00004 2.05150 R44 3.26417 0.00005 0.00001 0.00015 0.00016 3.26434 R45 2.58926 -0.00001 -0.00001 -0.00001 -0.00002 2.58924 R46 2.04478 0.00000 0.00000 -0.00001 -0.00001 2.04477 R47 2.04911 0.00000 0.00000 0.00001 0.00001 2.04912 R48 2.62513 -0.00001 -0.00002 0.00018 0.00016 2.62529 R49 3.33378 -0.00003 -0.00012 -0.00031 -0.00043 3.33335 R50 2.67586 -0.00006 0.00001 -0.00003 -0.00002 2.67583 R51 2.05145 -0.00001 -0.00001 -0.00007 -0.00008 2.05136 R52 2.58920 0.00004 0.00002 0.00004 0.00005 2.58925 R53 2.04910 0.00000 0.00000 -0.00001 -0.00001 2.04909 R54 3.26438 0.00000 0.00001 -0.00009 -0.00008 3.26430 R55 2.04480 -0.00001 0.00000 -0.00001 0.00000 2.04479 A1 1.86020 -0.00001 0.00016 -0.00033 -0.00017 1.86004 A2 2.19520 0.00002 -0.00004 0.00043 0.00039 2.19559 A3 2.22749 -0.00001 -0.00014 -0.00011 -0.00025 2.22725 A4 1.91402 -0.00005 -0.00007 -0.00006 -0.00013 1.91389 A5 2.48478 0.00011 -0.00001 0.00057 0.00054 2.48533 A6 1.88419 -0.00005 0.00009 -0.00037 -0.00029 1.88390 A7 1.91365 0.00014 -0.00002 0.00036 0.00034 1.91399 A8 1.88387 0.00012 0.00008 0.00026 0.00034 1.88420 A9 2.48539 -0.00026 -0.00006 -0.00046 -0.00054 2.48485 A10 2.28961 0.00014 -0.00018 0.00132 0.00114 2.29075 A11 1.94422 -0.00003 -0.00010 0.00024 0.00013 1.94434 A12 2.04911 -0.00011 0.00030 -0.00149 -0.00119 2.04792 A13 1.99373 0.00010 0.00006 -0.00293 -0.00287 1.99086 A14 1.85109 -0.00015 0.00013 -0.00140 -0.00127 1.84982 A15 1.91092 -0.00003 -0.00006 0.00102 0.00096 1.91188 A16 1.89426 -0.00002 0.00010 0.00045 0.00055 1.89481 A17 1.93606 0.00010 -0.00044 0.00248 0.00203 1.93809 A18 1.87197 -0.00002 0.00027 0.00037 0.00064 1.87261 A19 1.90270 -0.00010 0.00095 -0.00148 -0.00054 1.90216 A20 1.97725 0.00020 -0.00033 -0.00009 -0.00042 1.97682 A21 1.85439 0.00002 -0.00081 0.00192 0.00111 1.85550 A22 1.94429 -0.00009 0.00017 -0.00036 -0.00019 1.94410 A23 1.88787 0.00001 0.00006 -0.00084 -0.00078 1.88709 A24 1.89321 -0.00004 -0.00007 0.00094 0.00087 1.89408 A25 1.94087 0.00005 -0.00010 0.00038 0.00028 1.94114 A26 1.93380 -0.00015 0.00031 -0.00145 -0.00114 1.93267 A27 1.94656 0.00005 -0.00012 -0.00024 -0.00036 1.94620 A28 1.87632 0.00005 -0.00014 0.00030 0.00017 1.87649 A29 1.88340 -0.00004 0.00005 0.00039 0.00044 1.88384 A30 1.88005 0.00004 -0.00001 0.00069 0.00067 1.88072 A31 1.94625 -0.00004 -0.00003 -0.00038 -0.00041 1.94584 A32 1.95038 0.00010 -0.00016 0.00020 0.00004 1.95043 A33 1.92553 0.00004 0.00001 0.00108 0.00109 1.92663 A34 1.88339 -0.00002 -0.00006 -0.00022 -0.00029 1.88311 A35 1.87895 -0.00003 0.00009 -0.00012 -0.00003 1.87891 A36 1.87634 -0.00007 0.00016 -0.00060 -0.00044 1.87590 A37 1.82237 0.00000 -0.00002 0.00019 0.00018 1.82255 A38 2.33421 0.00003 -0.00010 0.00020 0.00009 2.33430 A39 2.12655 -0.00003 0.00011 -0.00039 -0.00030 2.12626 A40 1.94428 -0.00011 -0.00002 -0.00023 -0.00025 1.94402 A41 2.04918 -0.00015 -0.00015 -0.00028 -0.00045 2.04872 A42 2.28969 0.00026 0.00020 0.00057 0.00075 2.29044 A43 1.86013 0.00003 0.00000 0.00002 0.00002 1.86016 A44 2.19600 -0.00071 -0.00036 -0.00124 -0.00160 2.19440 A45 2.22691 0.00068 0.00034 0.00120 0.00154 2.22845 A46 1.99358 -0.00007 -0.00024 0.00014 -0.00010 1.99348 A47 1.85129 0.00003 0.00003 -0.00012 -0.00009 1.85120 A48 1.91073 0.00006 0.00020 0.00017 0.00037 1.91110 A49 1.89361 0.00005 0.00000 0.00055 0.00055 1.89416 A50 1.93722 -0.00005 0.00002 -0.00058 -0.00057 1.93665 A51 1.87152 -0.00002 -0.00001 -0.00013 -0.00014 1.87137 A52 1.90245 0.00000 0.00003 0.00005 0.00008 1.90253 A53 1.97794 -0.00006 -0.00006 -0.00044 -0.00049 1.97745 A54 1.85513 0.00002 0.00002 0.00020 0.00021 1.85534 A55 1.94382 0.00003 0.00003 -0.00006 -0.00003 1.94379 A56 1.88728 -0.00001 0.00000 0.00001 0.00001 1.88730 A57 1.89308 0.00001 -0.00001 0.00027 0.00026 1.89334 A58 1.94698 0.00000 0.00001 -0.00008 -0.00007 1.94691 A59 1.93284 -0.00002 0.00000 -0.00003 -0.00004 1.93281 A60 1.94141 0.00002 -0.00003 0.00007 0.00005 1.94146 A61 1.88013 0.00001 0.00001 0.00004 0.00005 1.88018 A62 1.88320 -0.00001 0.00001 -0.00002 -0.00001 1.88319 A63 1.87642 0.00000 0.00001 0.00002 0.00003 1.87645 A64 1.94624 0.00000 -0.00003 -0.00005 -0.00008 1.94617 A65 1.92564 -0.00001 0.00003 0.00001 0.00005 1.92568 A66 1.95064 0.00000 -0.00001 0.00010 0.00009 1.95073 A67 1.87857 0.00000 0.00000 0.00001 0.00001 1.87858 A68 1.88341 0.00000 0.00000 -0.00005 -0.00006 1.88335 A69 1.87632 0.00000 0.00002 -0.00003 -0.00001 1.87631 A70 2.16470 -0.00046 -0.00021 -0.00078 -0.00099 2.16372 A71 2.20749 0.00047 0.00022 0.00071 0.00093 2.20842 A72 1.91070 -0.00001 -0.00003 0.00005 0.00002 1.91072 A73 1.98471 0.00005 0.00003 0.00005 0.00008 1.98479 A74 2.12828 -0.00007 -0.00004 -0.00022 -0.00026 2.12802 A75 2.17019 0.00003 0.00001 0.00017 0.00018 2.17036 A76 1.60485 -0.00001 0.00002 -0.00005 -0.00004 1.60481 A77 1.95177 0.00001 -0.00001 0.00002 0.00001 1.95178 A78 2.08746 0.00001 0.00001 0.00003 0.00004 2.08750 A79 2.24394 -0.00001 0.00000 -0.00004 -0.00004 2.24390 A80 1.97274 -0.00003 -0.00001 -0.00006 -0.00006 1.97267 A81 2.15565 0.00001 0.00000 0.00002 0.00002 2.15567 A82 2.15480 0.00002 0.00000 0.00004 0.00004 2.15484 A83 2.16428 0.00004 0.00005 0.00030 0.00034 2.16462 A84 2.20795 -0.00013 -0.00014 -0.00034 -0.00049 2.20747 A85 1.91057 0.00008 0.00008 -0.00005 0.00003 1.91060 A86 1.98490 -0.00005 -0.00004 -0.00005 -0.00009 1.98481 A87 2.12801 0.00002 0.00000 -0.00011 -0.00012 2.12789 A88 2.17025 0.00003 0.00004 0.00016 0.00019 2.17044 A89 1.97263 0.00000 -0.00002 0.00006 0.00004 1.97267 A90 2.15573 -0.00001 0.00003 0.00005 0.00008 2.15581 A91 2.15482 0.00001 -0.00001 -0.00011 -0.00011 2.15471 A92 1.95172 0.00003 0.00002 -0.00013 -0.00011 1.95161 A93 2.24396 -0.00001 0.00000 0.00008 0.00008 2.24403 A94 2.08751 -0.00002 -0.00001 0.00004 0.00003 2.08754 A95 1.60495 -0.00006 -0.00003 0.00016 0.00013 1.60508 A96 1.82230 -0.00002 -0.00004 -0.00008 -0.00012 1.82218 A97 2.33465 -0.00012 -0.00021 0.00006 -0.00016 2.33449 A98 2.12623 0.00014 0.00024 0.00002 0.00025 2.12649 D1 0.00903 0.00004 -0.00066 0.00093 0.00028 0.00931 D2 3.12506 0.00009 -0.00003 0.01034 0.01031 3.13537 D3 -3.10812 0.00007 -0.00004 0.00135 0.00132 -3.10680 D4 0.00791 0.00013 0.00059 0.01076 0.01135 0.01926 D5 3.09984 0.00000 0.00136 0.00437 0.00573 3.10557 D6 -0.01683 0.00002 0.00089 0.00085 0.00173 -0.01510 D7 -0.06679 -0.00003 0.00073 0.00395 0.00468 -0.06211 D8 3.09973 -0.00002 0.00025 0.00042 0.00068 3.10041 D9 -0.05614 -0.00013 -0.00064 -0.01952 -0.02016 -0.07630 D10 3.05267 -0.00020 -0.00151 -0.02349 -0.02500 3.02767 D11 3.11503 -0.00010 0.00010 -0.01901 -0.01891 3.09612 D12 -0.05935 -0.00016 -0.00076 -0.02298 -0.02375 -0.08309 D13 3.12379 -0.00005 0.00008 0.00334 0.00341 3.12721 D14 0.00175 -0.00008 0.00020 -0.00233 -0.00213 -0.00038 D15 -0.00139 -0.00008 -0.00032 -0.00271 -0.00303 -0.00443 D16 -3.12343 -0.00012 -0.00020 -0.00838 -0.00858 -3.13201 D17 -3.10539 -0.00003 -0.00145 -0.00643 -0.00788 -3.11327 D18 0.04707 0.00004 0.00090 -0.00628 -0.00539 0.04169 D19 0.01090 0.00002 -0.00082 0.00288 0.00206 0.01296 D20 -3.11982 0.00009 0.00152 0.00303 0.00455 -3.11528 D21 -0.00908 0.00011 0.00138 0.00135 0.00272 -0.00636 D22 3.11515 0.00004 0.00035 0.00043 0.00078 3.11593 D23 3.10201 0.00018 0.00118 0.01021 0.01139 3.11340 D24 -0.05693 0.00011 0.00015 0.00929 0.00944 -0.04749 D25 -0.01140 0.00009 0.00032 0.00269 0.00302 -0.00839 D26 3.13064 -0.00014 -0.00212 -0.00312 -0.00524 3.12540 D27 -3.12281 0.00002 0.00051 -0.00608 -0.00556 -3.12837 D28 0.01923 -0.00021 -0.00193 -0.01189 -0.01381 0.00542 D29 -1.77935 -0.00014 0.00088 -0.00326 -0.00238 -1.78174 D30 2.41832 -0.00007 0.00063 -0.00116 -0.00054 2.41778 D31 0.40379 0.00004 0.00028 -0.00135 -0.00107 0.40271 D32 1.33610 -0.00016 0.00137 0.00045 0.00182 1.33792 D33 -0.74941 -0.00009 0.00112 0.00255 0.00367 -0.74574 D34 -2.76395 0.00003 0.00077 0.00236 0.00313 -2.76082 D35 0.01758 -0.00007 -0.00075 -0.00221 -0.00296 0.01462 D36 -3.12440 0.00013 0.00132 0.00273 0.00406 -3.12034 D37 -3.10288 -0.00006 -0.00115 -0.00523 -0.00638 -3.10926 D38 0.03833 0.00014 0.00093 -0.00029 0.00064 0.03896 D39 -3.04605 0.00007 0.00196 0.00081 0.00278 -3.04327 D40 1.06164 0.00012 0.00126 0.00247 0.00374 1.06538 D41 -1.01524 0.00004 0.00207 0.00011 0.00218 -1.01306 D42 -0.98500 -0.00007 0.00223 -0.00245 -0.00022 -0.98522 D43 3.12269 -0.00002 0.00153 -0.00079 0.00074 3.12343 D44 1.04580 -0.00010 0.00234 -0.00315 -0.00081 1.04499 D45 1.06736 -0.00005 0.00236 -0.00029 0.00207 1.06943 D46 -1.10813 0.00000 0.00166 0.00137 0.00303 -1.10510 D47 3.09817 -0.00008 0.00248 -0.00099 0.00148 3.09965 D48 -1.11439 -0.00004 -0.00040 0.00961 0.00920 -1.10519 D49 3.08307 -0.00004 -0.00037 0.00993 0.00956 3.09262 D50 0.98887 -0.00003 -0.00049 0.01020 0.00971 0.99858 D51 1.08031 0.00008 -0.00002 0.00815 0.00813 1.08844 D52 -1.00542 0.00009 0.00000 0.00848 0.00849 -0.99693 D53 -3.09962 0.00010 -0.00011 0.00875 0.00864 -3.09098 D54 -3.12368 -0.00002 0.00003 0.00856 0.00859 -3.11509 D55 1.07377 -0.00001 0.00005 0.00889 0.00895 1.08272 D56 -1.02043 0.00000 -0.00006 0.00916 0.00910 -1.01133 D57 1.12566 -0.00004 0.00122 -0.00115 0.00008 1.12574 D58 -0.98397 -0.00006 0.00143 -0.00073 0.00070 -0.98327 D59 -3.07045 -0.00007 0.00132 -0.00083 0.00049 -3.06996 D60 -1.02713 0.00001 0.00009 0.00116 0.00125 -1.02588 D61 -3.13676 -0.00001 0.00030 0.00157 0.00188 -3.13488 D62 1.05994 -0.00002 0.00019 0.00148 0.00167 1.06161 D63 -3.10314 0.00008 -0.00004 0.00181 0.00178 -3.10136 D64 1.07042 0.00006 0.00018 0.00223 0.00240 1.07282 D65 -1.01606 0.00005 0.00006 0.00213 0.00219 -1.01387 D66 -0.01709 0.00005 0.00173 -0.00214 -0.00041 -0.01750 D67 3.13364 0.00000 0.00066 -0.00820 -0.00753 3.12611 D68 3.11526 0.00000 -0.00026 -0.00226 -0.00253 3.11273 D69 -0.01719 -0.00005 -0.00133 -0.00832 -0.00965 -0.02684 D70 0.01654 -0.00010 -0.00195 0.00054 -0.00141 0.01513 D71 -3.10729 -0.00001 -0.00089 0.00152 0.00063 -3.10666 D72 -3.13583 -0.00004 -0.00070 0.00768 0.00699 -3.12884 D73 0.02352 0.00005 0.00037 0.00866 0.00903 0.03255 D74 -1.33021 -0.00006 0.00062 -0.00249 -0.00187 -1.33208 D75 0.75454 -0.00002 0.00051 -0.00181 -0.00130 0.75324 D76 2.76856 0.00000 0.00061 -0.00195 -0.00134 2.76722 D77 1.82268 -0.00012 -0.00070 -0.00998 -0.01068 1.81201 D78 -2.37575 -0.00008 -0.00081 -0.00930 -0.01011 -2.38586 D79 -0.36173 -0.00006 -0.00071 -0.00944 -0.01015 -0.37188 D80 0.04521 0.00005 0.00033 0.00361 0.00394 0.04915 D81 -3.06775 0.00008 0.00088 0.00504 0.00592 -3.06183 D82 -3.11737 -0.00005 -0.00092 0.00248 0.00156 -3.11581 D83 0.05285 -0.00002 -0.00037 0.00391 0.00354 0.05639 D84 3.04958 0.00001 0.00004 -0.00120 -0.00117 3.04841 D85 -1.05842 0.00002 0.00005 -0.00156 -0.00150 -1.05992 D86 1.01919 0.00001 0.00002 -0.00135 -0.00133 1.01785 D87 0.98882 -0.00002 0.00014 -0.00151 -0.00137 0.98745 D88 -3.11918 -0.00002 0.00016 -0.00186 -0.00171 -3.12088 D89 -1.04157 -0.00002 0.00012 -0.00166 -0.00154 -1.04311 D90 -1.06326 0.00001 0.00014 -0.00134 -0.00121 -1.06447 D91 1.11193 0.00001 0.00016 -0.00170 -0.00154 1.11039 D92 -3.09365 0.00001 0.00012 -0.00149 -0.00137 -3.09502 D93 -0.99131 -0.00003 -0.00021 -0.00157 -0.00177 -0.99308 D94 -3.08525 -0.00002 -0.00022 -0.00154 -0.00176 -3.08701 D95 1.11235 -0.00002 -0.00021 -0.00159 -0.00180 1.11055 D96 3.09680 0.00003 -0.00017 -0.00100 -0.00117 3.09563 D97 1.00286 0.00003 -0.00019 -0.00098 -0.00116 1.00170 D98 -1.08272 0.00003 -0.00018 -0.00103 -0.00120 -1.08393 D99 1.01842 -0.00001 -0.00017 -0.00130 -0.00148 1.01694 D100 -1.07552 0.00000 -0.00019 -0.00128 -0.00147 -1.07698 D101 3.12208 0.00000 -0.00018 -0.00133 -0.00151 3.12058 D102 -1.12806 0.00001 -0.00006 0.00080 0.00075 -1.12731 D103 3.06846 0.00001 -0.00006 0.00081 0.00075 3.06921 D104 0.98176 0.00001 -0.00009 0.00077 0.00068 0.98244 D105 1.02456 -0.00001 -0.00004 0.00050 0.00046 1.02502 D106 -1.06211 -0.00001 -0.00004 0.00050 0.00046 -1.06165 D107 3.13438 -0.00001 -0.00007 0.00046 0.00039 3.13477 D108 3.09948 0.00001 -0.00003 0.00065 0.00061 3.10009 D109 1.01281 0.00001 -0.00004 0.00065 0.00061 1.01343 D110 -1.07389 0.00001 -0.00007 0.00061 0.00054 -1.07334 D111 -3.11739 -0.00001 0.00026 0.00037 0.00063 -3.11676 D112 0.01924 -0.00001 0.00008 -0.00037 -0.00030 0.01895 D113 -0.00021 -0.00002 -0.00020 -0.00084 -0.00104 -0.00125 D114 3.13642 -0.00003 -0.00039 -0.00158 -0.00197 3.13446 D115 3.11454 -0.00001 -0.00028 -0.00032 -0.00061 3.11393 D116 -0.00189 0.00003 0.00020 0.00095 0.00115 -0.00074 D117 0.00296 0.00001 0.00009 0.00023 0.00032 0.00328 D118 -3.13899 0.00001 0.00000 0.00070 0.00069 -3.13830 D119 -3.13353 0.00001 0.00028 0.00099 0.00127 -3.13226 D120 0.00770 0.00001 0.00019 0.00146 0.00164 0.00935 D121 0.00360 -0.00003 -0.00016 -0.00085 -0.00100 0.00259 D122 3.14140 -0.00001 -0.00001 -0.00090 -0.00091 3.14049 D123 -0.00437 0.00002 0.00007 0.00052 0.00059 -0.00378 D124 3.13759 0.00001 0.00017 0.00005 0.00022 3.13780 D125 3.14144 0.00000 -0.00010 0.00058 0.00048 -3.14126 D126 0.00021 0.00000 0.00000 0.00011 0.00011 0.00032 D127 3.11440 -0.00004 -0.00102 -0.00171 -0.00273 3.11167 D128 -0.01961 -0.00002 -0.00007 -0.00082 -0.00088 -0.02049 D129 0.00075 0.00002 -0.00028 0.00168 0.00141 0.00216 D130 -3.13326 0.00004 0.00068 0.00258 0.00326 -3.13000 D131 -3.11202 0.00006 0.00117 0.00227 0.00345 -3.10857 D132 0.00075 0.00001 0.00041 -0.00122 -0.00080 -0.00005 D133 -0.00240 -0.00004 -0.00006 -0.00139 -0.00146 -0.00386 D134 3.14063 -0.00004 0.00067 -0.00276 -0.00208 3.13855 D135 3.13140 -0.00006 -0.00104 -0.00232 -0.00336 3.12803 D136 -0.00875 -0.00006 -0.00030 -0.00368 -0.00399 -0.01274 D137 0.00293 0.00004 0.00039 0.00041 0.00080 0.00373 D138 -3.14110 -0.00001 0.00074 -0.00110 -0.00035 -3.14145 D139 -3.14010 0.00004 -0.00035 0.00177 0.00142 -3.13868 D140 -0.00095 -0.00001 0.00000 0.00027 0.00027 -0.00067 D141 -0.00212 -0.00003 -0.00046 0.00047 0.00001 -0.00211 D142 -3.14152 0.00002 -0.00078 0.00182 0.00104 -3.14048 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.070373 0.001800 NO RMS Displacement 0.010132 0.001200 NO Predicted change in Energy=-1.957498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718028 0.392393 -0.135041 2 6 0 -0.356636 0.602847 0.104065 3 6 0 0.353628 -0.615854 -0.071243 4 7 0 -1.862841 -0.960107 -0.448005 5 8 0 -0.502115 -2.834752 -0.706971 6 6 0 -3.051456 -1.758990 -0.748808 7 6 0 -3.534055 -2.636531 0.425984 8 1 0 -2.772446 -2.412976 -1.580453 9 1 0 -3.849662 -1.106039 -1.103565 10 6 0 -4.690691 -3.524019 -0.055697 11 1 0 -5.555309 -2.919431 -0.360444 12 1 0 -5.023186 -4.195534 0.743593 13 1 0 -4.393423 -4.142999 -0.910409 14 6 0 -3.930414 -1.825070 1.665067 15 1 0 -2.691731 -3.287582 0.690562 16 1 0 -4.797947 -1.184607 1.465245 17 1 0 -3.111243 -1.184344 2.009932 18 1 0 -4.194985 -2.494839 2.491634 19 6 0 0.598464 1.627810 0.455801 20 7 0 1.863442 0.952752 0.454812 21 6 0 1.717422 -0.401477 0.149489 22 8 0 0.501098 2.823481 0.730839 23 6 0 3.052011 1.749724 0.761824 24 6 0 3.527270 2.651222 -0.398417 25 1 0 2.778744 2.387406 1.608208 26 1 0 3.854091 1.092192 1.098718 27 6 0 4.689489 3.526619 0.092218 28 1 0 4.402666 4.124412 0.965477 29 1 0 5.013126 4.218083 -0.693694 30 1 0 5.557496 2.915006 0.372242 31 6 0 3.912224 1.865951 -1.658268 32 1 0 2.684230 3.308672 -0.642652 33 1 0 4.781073 1.220768 -1.480116 34 1 0 4.170591 2.553799 -2.471750 35 1 0 3.089660 1.233710 -2.010097 36 6 0 2.750644 -1.410671 0.092142 37 6 0 2.521762 -2.737315 -0.250413 38 16 0 4.458245 -1.188386 0.475636 39 6 0 4.804109 -2.853137 0.170779 40 6 0 3.683569 -3.545489 -0.206580 41 1 0 1.533692 -3.098961 -0.517769 42 1 0 3.686680 -4.602906 -0.446717 43 6 0 -2.749949 1.403824 -0.094010 44 6 0 -2.530150 2.723887 0.278974 45 6 0 -3.686989 3.537033 0.204501 46 1 0 -1.551160 3.078024 0.586461 47 6 0 -4.794358 2.855336 -0.227237 48 1 0 -3.696038 4.590402 0.461615 49 16 0 -4.441859 1.194795 -0.546994 50 1 0 -5.799996 3.226427 -0.374996 51 6 0 -0.599403 -1.638254 -0.435735 52 1 0 5.816056 -3.218617 0.285722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2314186 0.1080982 0.0775255 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.2716683977 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000062 -0.000345 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.13170996 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184302 0.000008321 0.000188324 2 6 0.000160224 -0.000041944 0.000120880 3 6 -0.000033282 0.000076873 0.000200922 4 7 -0.000077006 0.000098436 0.000195206 5 8 0.000059171 -0.000067328 0.000027864 6 6 -0.000202596 0.000132010 -0.000318788 7 6 0.000173652 -0.000239833 0.000107700 8 1 0.000017819 0.000022857 0.000042722 9 1 0.000071828 -0.000061368 -0.000034742 10 6 0.000015031 0.000027620 -0.000092122 11 1 -0.000008158 -0.000047365 0.000031926 12 1 0.000025577 -0.000080464 0.000003597 13 1 0.000073900 -0.000036014 0.000039997 14 6 -0.000167449 0.000125009 -0.000248665 15 1 0.000112419 0.000090378 0.000003665 16 1 0.000065925 0.000013229 0.000018000 17 1 0.000108594 -0.000078080 -0.000009082 18 1 0.000019542 -0.000014061 0.000072320 19 6 0.000106217 0.000263550 -0.000232228 20 7 -0.000136145 -0.000156921 -0.000132698 21 6 -0.000018092 0.000062625 -0.000021179 22 8 0.000102009 -0.000101944 0.000058346 23 6 -0.000024029 0.000022304 0.000113976 24 6 -0.000004720 -0.000050405 0.000014161 25 1 0.000024886 0.000005706 0.000028614 26 1 -0.000047441 -0.000083709 -0.000011878 27 6 0.000000300 -0.000018781 -0.000021521 28 1 -0.000002958 -0.000000513 -0.000003992 29 1 0.000005383 -0.000003204 0.000001348 30 1 0.000002383 0.000003114 -0.000000749 31 6 0.000011338 -0.000000494 -0.000013921 32 1 0.000012627 0.000005683 0.000005576 33 1 0.000002791 0.000000584 -0.000008981 34 1 -0.000000856 0.000007111 0.000002453 35 1 -0.000000461 0.000002098 0.000001491 36 6 -0.000058038 0.000000694 -0.000032677 37 6 -0.000039163 -0.000021747 0.000064405 38 16 0.000044358 0.000098340 -0.000031402 39 6 0.000010418 0.000010153 -0.000034501 40 6 0.000001777 0.000011215 0.000011738 41 1 -0.000031378 -0.000018212 -0.000018495 42 1 -0.000002139 0.000002314 -0.000000519 43 6 -0.000008089 0.000221652 -0.000146002 44 6 -0.000071031 -0.000156994 -0.000143535 45 6 -0.000016031 0.000013169 0.000029352 46 1 -0.000030593 0.000023230 0.000097590 47 6 -0.000046518 0.000030581 0.000067333 48 1 -0.000007454 -0.000002538 -0.000031730 49 16 -0.000009055 -0.000201967 0.000083307 50 1 -0.000011955 -0.000001585 -0.000011828 51 6 0.000012768 0.000106731 -0.000022260 52 1 -0.000001998 -0.000000115 -0.000009316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318788 RMS 0.000086199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669292 RMS 0.000100631 Search for a local minimum. Step number 7 out of a maximum of 305 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 2 3 4 5 6 7 DE= -1.83D-05 DEPred=-1.96D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 1.4270D+00 2.0523D-01 Trust test= 9.34D-01 RLast= 6.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00215 0.00231 0.00288 0.00296 0.00302 Eigenvalues --- 0.00323 0.00422 0.00885 0.00989 0.01231 Eigenvalues --- 0.01282 0.01418 0.01444 0.01495 0.01552 Eigenvalues --- 0.01582 0.01600 0.01635 0.01668 0.01743 Eigenvalues --- 0.01796 0.01804 0.01831 0.02015 0.02021 Eigenvalues --- 0.02098 0.02108 0.02118 0.02124 0.02263 Eigenvalues --- 0.02264 0.02338 0.03210 0.03414 0.03522 Eigenvalues --- 0.03966 0.04455 0.04566 0.04936 0.04999 Eigenvalues --- 0.05016 0.05344 0.05369 0.05376 0.05396 Eigenvalues --- 0.05399 0.05432 0.05494 0.05496 0.05534 Eigenvalues --- 0.05541 0.09749 0.09863 0.12980 0.13062 Eigenvalues --- 0.15530 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16010 0.16020 0.16083 0.16550 0.16633 Eigenvalues --- 0.17041 0.17264 0.22094 0.22130 0.22137 Eigenvalues --- 0.23168 0.23777 0.24242 0.24915 0.24940 Eigenvalues --- 0.24982 0.24991 0.24995 0.24997 0.24998 Eigenvalues --- 0.24999 0.25039 0.26619 0.28123 0.28605 Eigenvalues --- 0.28651 0.28776 0.28929 0.29104 0.29534 Eigenvalues --- 0.30085 0.31861 0.31983 0.32774 0.33740 Eigenvalues --- 0.33893 0.34051 0.34059 0.34078 0.34083 Eigenvalues --- 0.34092 0.34102 0.34119 0.34168 0.34183 Eigenvalues --- 0.34187 0.34271 0.34289 0.34449 0.34511 Eigenvalues --- 0.34738 0.34877 0.35332 0.35458 0.35476 Eigenvalues --- 0.35478 0.35746 0.35754 0.36280 0.36545 Eigenvalues --- 0.36948 0.37412 0.38544 0.38641 0.38831 Eigenvalues --- 0.40118 0.41045 0.41659 0.41765 0.43599 Eigenvalues --- 0.44253 0.45068 0.45177 0.45752 0.47185 Eigenvalues --- 0.49469 0.49507 0.70104 0.91149 0.91478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.19663434D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94187 0.16028 -0.03385 -0.01573 -0.05257 Iteration 1 RMS(Cart)= 0.00671068 RMS(Int)= 0.00001927 Iteration 2 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64214 -0.00033 -0.00019 -0.00036 -0.00055 2.64159 R2 2.63762 -0.00014 0.00002 -0.00039 -0.00038 2.63725 R3 2.73164 -0.00020 -0.00006 -0.00024 -0.00030 2.73134 R4 2.68610 0.00002 -0.00007 0.00007 0.00001 2.68611 R5 2.72965 -0.00002 -0.00016 0.00007 -0.00009 2.72955 R6 2.64198 0.00020 0.00009 0.00015 0.00024 2.64222 R7 2.72961 0.00023 0.00003 0.00035 0.00038 2.72998 R8 2.76540 0.00024 0.00016 0.00059 0.00075 2.76615 R9 2.70984 0.00010 0.00009 0.00024 0.00032 2.71016 R10 2.32570 0.00006 0.00002 -0.00001 0.00001 2.32572 R11 2.91724 0.00031 -0.00030 0.00086 0.00056 2.91780 R12 2.06766 0.00002 -0.00004 0.00001 -0.00004 2.06762 R13 2.06087 0.00001 -0.00005 0.00005 0.00000 2.06087 R14 2.90149 0.00015 0.00026 -0.00008 0.00018 2.90167 R15 2.89745 0.00017 -0.00029 0.00061 0.00032 2.89777 R16 2.07300 -0.00014 0.00005 -0.00014 -0.00008 2.07292 R17 2.07523 -0.00002 -0.00003 0.00003 -0.00001 2.07522 R18 2.07039 0.00006 0.00002 0.00004 0.00006 2.07045 R19 2.07185 0.00003 -0.00007 0.00006 -0.00001 2.07184 R20 2.07245 0.00006 -0.00011 0.00031 0.00020 2.07265 R21 2.07052 -0.00012 0.00011 -0.00031 -0.00020 2.07032 R22 2.07164 -0.00004 0.00006 -0.00016 -0.00010 2.07155 R23 2.70955 0.00010 -0.00002 0.00021 0.00019 2.70974 R24 2.32579 -0.00010 -0.00002 -0.00006 -0.00008 2.32571 R25 2.63783 -0.00012 -0.00001 -0.00013 -0.00014 2.63769 R26 2.76580 -0.00007 -0.00002 -0.00011 -0.00012 2.76568 R27 2.73149 0.00000 -0.00001 -0.00002 -0.00003 2.73147 R28 2.91822 -0.00006 -0.00004 -0.00008 -0.00011 2.91811 R29 2.06809 -0.00001 -0.00002 -0.00007 -0.00009 2.06800 R30 2.06074 0.00009 0.00001 0.00012 0.00013 2.06087 R31 2.90170 -0.00001 0.00000 -0.00002 -0.00002 2.90167 R32 2.89817 -0.00002 0.00001 -0.00001 0.00000 2.89816 R33 2.07234 0.00001 0.00002 0.00005 0.00007 2.07241 R34 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R35 2.07054 0.00000 0.00000 -0.00001 -0.00001 2.07053 R36 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 R37 2.07259 0.00000 0.00002 -0.00001 0.00001 2.07260 R38 2.07151 0.00001 0.00000 0.00001 0.00001 2.07151 R39 2.07020 0.00000 0.00000 -0.00001 -0.00001 2.07019 R40 2.62510 0.00003 0.00000 0.00000 0.00000 2.62510 R41 3.33384 -0.00003 -0.00001 -0.00009 -0.00009 3.33375 R42 2.67572 0.00000 0.00001 0.00002 0.00002 2.67575 R43 2.05150 -0.00003 -0.00001 -0.00004 -0.00005 2.05145 R44 3.26434 -0.00002 0.00000 0.00002 0.00002 3.26435 R45 2.58924 0.00001 0.00000 0.00001 0.00001 2.58925 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R48 2.62529 -0.00016 0.00000 -0.00022 -0.00022 2.62506 R49 3.33335 -0.00002 -0.00011 -0.00026 -0.00037 3.33297 R50 2.67583 -0.00004 0.00002 -0.00008 -0.00006 2.67578 R51 2.05136 0.00001 0.00000 -0.00004 -0.00004 2.05132 R52 2.58925 0.00005 0.00000 0.00011 0.00011 2.58937 R53 2.04909 0.00001 0.00000 0.00001 0.00001 2.04910 R54 3.26430 0.00007 0.00001 0.00014 0.00014 3.26445 R55 2.04479 -0.00001 0.00000 -0.00003 -0.00003 2.04477 A1 1.86004 0.00019 0.00006 0.00045 0.00052 1.86055 A2 2.19559 -0.00020 -0.00053 0.00040 -0.00014 2.19545 A3 2.22725 0.00000 0.00046 -0.00078 -0.00032 2.22693 A4 1.91389 0.00006 0.00007 -0.00007 0.00000 1.91389 A5 2.48533 -0.00022 -0.00022 -0.00019 -0.00044 2.48489 A6 1.88390 0.00016 0.00018 0.00032 0.00049 1.88439 A7 1.91399 -0.00016 -0.00013 -0.00028 -0.00042 1.91357 A8 1.88420 -0.00013 -0.00005 -0.00018 -0.00023 1.88397 A9 2.48485 0.00029 0.00020 0.00055 0.00073 2.48558 A10 2.29075 -0.00020 0.00020 -0.00055 -0.00036 2.29039 A11 1.94434 -0.00012 -0.00011 -0.00028 -0.00040 1.94395 A12 2.04792 0.00032 -0.00006 0.00084 0.00078 2.04870 A13 1.99086 0.00067 -0.00028 0.00140 0.00111 1.99197 A14 1.84982 -0.00021 0.00001 -0.00049 -0.00048 1.84934 A15 1.91188 -0.00015 0.00012 -0.00007 0.00005 1.91192 A16 1.89481 -0.00012 0.00005 0.00038 0.00043 1.89524 A17 1.93809 -0.00029 -0.00015 -0.00093 -0.00108 1.93701 A18 1.87261 0.00008 0.00030 -0.00035 -0.00005 1.87256 A19 1.90216 0.00003 0.00081 -0.00015 0.00066 1.90282 A20 1.97682 0.00009 -0.00035 0.00016 -0.00019 1.97663 A21 1.85550 -0.00004 -0.00072 0.00068 -0.00005 1.85545 A22 1.94410 -0.00010 0.00020 -0.00052 -0.00032 1.94379 A23 1.88709 0.00002 0.00005 -0.00045 -0.00039 1.88670 A24 1.89408 -0.00001 -0.00002 0.00031 0.00029 1.89437 A25 1.94114 0.00003 -0.00010 0.00036 0.00025 1.94140 A26 1.93267 0.00005 0.00027 -0.00034 -0.00007 1.93259 A27 1.94620 0.00009 -0.00018 0.00033 0.00015 1.94635 A28 1.87649 -0.00003 -0.00012 0.00005 -0.00008 1.87641 A29 1.88384 -0.00008 0.00010 -0.00035 -0.00025 1.88359 A30 1.88072 -0.00007 0.00004 -0.00006 -0.00002 1.88070 A31 1.94584 -0.00003 -0.00003 -0.00037 -0.00039 1.94545 A32 1.95043 0.00010 -0.00020 0.00072 0.00052 1.95095 A33 1.92663 -0.00009 0.00009 -0.00011 -0.00002 1.92660 A34 1.88311 -0.00001 -0.00007 0.00003 -0.00004 1.88306 A35 1.87891 0.00002 0.00011 -0.00023 -0.00012 1.87879 A36 1.87590 0.00001 0.00012 -0.00007 0.00005 1.87595 A37 1.82255 -0.00012 -0.00006 -0.00029 -0.00035 1.82220 A38 2.33430 -0.00008 -0.00017 -0.00004 -0.00022 2.33408 A39 2.12626 0.00020 0.00023 0.00031 0.00053 2.12679 A40 1.94402 0.00008 0.00003 0.00013 0.00015 1.94417 A41 2.04872 0.00014 0.00007 0.00018 0.00023 2.04896 A42 2.29044 -0.00022 -0.00007 -0.00030 -0.00038 2.29005 A43 1.86016 0.00003 0.00002 0.00012 0.00014 1.86030 A44 2.19440 0.00051 0.00028 0.00085 0.00112 2.19552 A45 2.22845 -0.00054 -0.00029 -0.00101 -0.00131 2.22714 A46 1.99348 0.00002 -0.00017 0.00012 -0.00005 1.99343 A47 1.85120 -0.00001 0.00005 -0.00036 -0.00031 1.85089 A48 1.91110 -0.00004 0.00005 -0.00004 0.00000 1.91111 A49 1.89416 -0.00001 0.00013 0.00003 0.00016 1.89432 A50 1.93665 0.00001 -0.00009 0.00009 0.00000 1.93665 A51 1.87137 0.00002 0.00006 0.00015 0.00021 1.87158 A52 1.90253 -0.00003 0.00005 -0.00016 -0.00011 1.90242 A53 1.97745 0.00001 -0.00013 0.00005 -0.00008 1.97737 A54 1.85534 0.00001 0.00005 0.00006 0.00011 1.85545 A55 1.94379 0.00002 0.00001 0.00002 0.00003 1.94382 A56 1.88730 0.00001 0.00000 0.00000 0.00000 1.88729 A57 1.89334 -0.00001 0.00003 0.00002 0.00006 1.89339 A58 1.94691 0.00000 0.00000 -0.00001 -0.00001 1.94690 A59 1.93281 -0.00001 0.00001 -0.00005 -0.00004 1.93277 A60 1.94146 0.00000 -0.00003 0.00004 0.00001 1.94146 A61 1.88018 0.00000 0.00001 0.00003 0.00004 1.88022 A62 1.88319 0.00000 0.00001 -0.00002 -0.00001 1.88317 A63 1.87645 0.00000 0.00001 0.00002 0.00003 1.87647 A64 1.94617 -0.00001 -0.00004 -0.00009 -0.00012 1.94604 A65 1.92568 0.00000 0.00004 -0.00003 0.00002 1.92570 A66 1.95073 0.00000 -0.00001 0.00009 0.00008 1.95081 A67 1.87858 0.00001 0.00000 0.00003 0.00003 1.87861 A68 1.88335 0.00000 -0.00001 0.00002 0.00000 1.88335 A69 1.87631 0.00000 0.00002 -0.00002 -0.00001 1.87630 A70 2.16372 0.00034 0.00020 0.00061 0.00081 2.16453 A71 2.20842 -0.00038 -0.00022 -0.00076 -0.00099 2.20743 A72 1.91072 0.00004 0.00002 0.00012 0.00014 1.91086 A73 1.98479 -0.00004 -0.00003 -0.00010 -0.00013 1.98466 A74 2.12802 0.00005 0.00004 0.00008 0.00012 2.12814 A75 2.17036 0.00000 -0.00001 0.00001 0.00000 2.17036 A76 1.60481 -0.00001 0.00000 -0.00006 -0.00006 1.60475 A77 1.95178 0.00001 -0.00001 0.00003 0.00002 1.95180 A78 2.08750 -0.00001 0.00000 -0.00001 -0.00001 2.08749 A79 2.24390 0.00000 0.00001 -0.00002 -0.00001 2.24389 A80 1.97267 0.00001 0.00002 0.00001 0.00003 1.97270 A81 2.15567 0.00000 -0.00001 0.00000 -0.00001 2.15567 A82 2.15484 -0.00001 -0.00001 -0.00001 -0.00002 2.15482 A83 2.16462 -0.00007 -0.00030 0.00042 0.00011 2.16473 A84 2.20747 -0.00013 0.00031 -0.00118 -0.00088 2.20659 A85 1.91060 0.00020 -0.00003 0.00068 0.00066 1.91126 A86 1.98481 -0.00008 0.00004 -0.00044 -0.00040 1.98441 A87 2.12789 0.00003 -0.00009 0.00014 0.00004 2.12793 A88 2.17044 0.00005 0.00005 0.00028 0.00032 2.17077 A89 1.97267 -0.00002 -0.00004 0.00001 -0.00003 1.97265 A90 2.15581 0.00000 0.00005 -0.00003 0.00002 2.15582 A91 2.15471 0.00002 -0.00001 0.00002 0.00001 2.15472 A92 1.95161 0.00006 -0.00002 0.00020 0.00018 1.95179 A93 2.24403 -0.00004 0.00001 -0.00012 -0.00011 2.24393 A94 2.08754 -0.00002 0.00001 -0.00009 -0.00008 2.08746 A95 1.60508 -0.00016 0.00004 -0.00046 -0.00041 1.60467 A96 1.82218 0.00000 0.00002 0.00005 0.00007 1.82226 A97 2.33449 0.00008 -0.00005 0.00015 0.00010 2.33460 A98 2.12649 -0.00008 0.00003 -0.00020 -0.00017 2.12631 D1 0.00931 0.00007 -0.00029 0.00185 0.00156 0.01087 D2 3.13537 0.00010 0.00080 0.00819 0.00899 -3.13882 D3 -3.10680 0.00000 -0.00013 -0.00089 -0.00102 -3.10782 D4 0.01926 0.00004 0.00097 0.00544 0.00641 0.02567 D5 3.10557 -0.00009 0.00094 -0.00165 -0.00071 3.10486 D6 -0.01510 -0.00009 -0.00018 -0.00203 -0.00221 -0.01731 D7 -0.06211 -0.00003 0.00075 0.00118 0.00193 -0.06018 D8 3.10041 -0.00002 -0.00037 0.00080 0.00043 3.10084 D9 -0.07630 0.00004 -0.00126 -0.00728 -0.00854 -0.08485 D10 3.02767 0.00000 -0.00230 -0.01000 -0.01230 3.01537 D11 3.09612 -0.00005 -0.00105 -0.01063 -0.01167 3.08445 D12 -0.08309 -0.00008 -0.00209 -0.01334 -0.01543 -0.09852 D13 3.12721 0.00002 0.00084 0.00362 0.00446 3.13166 D14 -0.00038 -0.00003 0.00065 -0.00102 -0.00036 -0.00074 D15 -0.00443 0.00000 0.00014 -0.00044 -0.00030 -0.00473 D16 -3.13201 -0.00004 -0.00004 -0.00508 -0.00512 -3.13713 D17 -3.11327 -0.00003 -0.00161 -0.00594 -0.00754 -3.12080 D18 0.04169 -0.00004 -0.00045 -0.00368 -0.00413 0.03756 D19 0.01296 0.00000 -0.00052 0.00033 -0.00018 0.01277 D20 -3.11528 -0.00001 0.00064 0.00259 0.00322 -3.11205 D21 -0.00636 0.00000 0.00031 0.00035 0.00067 -0.00569 D22 3.11593 -0.00004 0.00030 -0.00188 -0.00159 3.11434 D23 3.11340 0.00006 0.00059 0.00757 0.00817 3.12157 D24 -0.04749 0.00003 0.00058 0.00533 0.00591 -0.04159 D25 -0.00839 -0.00002 -0.00073 -0.00021 -0.00094 -0.00933 D26 3.12540 0.00004 0.00019 -0.00019 0.00000 3.12540 D27 -3.12837 -0.00009 -0.00100 -0.00735 -0.00836 -3.13673 D28 0.00542 -0.00002 -0.00009 -0.00732 -0.00741 -0.00200 D29 -1.78174 0.00003 0.00032 0.00251 0.00283 -1.77891 D30 2.41778 -0.00007 0.00041 0.00157 0.00198 2.41976 D31 0.40271 0.00003 0.00000 0.00227 0.00227 0.40498 D32 1.33792 0.00002 0.00150 0.00290 0.00440 1.34232 D33 -0.74574 -0.00008 0.00159 0.00195 0.00354 -0.74220 D34 -2.76082 0.00002 0.00118 0.00266 0.00383 -2.75698 D35 0.01462 0.00007 0.00057 0.00139 0.00196 0.01658 D36 -3.12034 0.00001 -0.00021 0.00137 0.00116 -3.11918 D37 -3.10926 0.00008 -0.00039 0.00109 0.00070 -3.10857 D38 0.03896 0.00002 -0.00117 0.00106 -0.00010 0.03886 D39 -3.04327 -0.00001 0.00184 0.00177 0.00361 -3.03966 D40 1.06538 0.00003 0.00122 0.00244 0.00366 1.06904 D41 -1.01306 0.00001 0.00192 0.00153 0.00345 -1.00960 D42 -0.98522 0.00006 0.00172 0.00227 0.00399 -0.98123 D43 3.12343 0.00009 0.00110 0.00295 0.00404 3.12747 D44 1.04499 0.00007 0.00180 0.00203 0.00383 1.04883 D45 1.06943 -0.00009 0.00203 0.00153 0.00356 1.07299 D46 -1.10510 -0.00006 0.00140 0.00221 0.00361 -1.10149 D47 3.09965 -0.00007 0.00211 0.00130 0.00340 3.10305 D48 -1.10519 -0.00003 0.00009 0.00227 0.00235 -1.10283 D49 3.09262 -0.00004 0.00013 0.00220 0.00233 3.09496 D50 0.99858 -0.00005 0.00002 0.00229 0.00231 1.00089 D51 1.08844 0.00005 0.00036 0.00200 0.00236 1.09080 D52 -0.99693 0.00003 0.00040 0.00193 0.00234 -0.99459 D53 -3.09098 0.00003 0.00029 0.00202 0.00232 -3.08866 D54 -3.11509 -0.00001 0.00049 0.00179 0.00227 -3.11282 D55 1.08272 -0.00002 0.00053 0.00172 0.00225 1.08497 D56 -1.01133 -0.00002 0.00042 0.00181 0.00223 -1.00910 D57 1.12574 0.00003 0.00140 -0.00280 -0.00141 1.12433 D58 -0.98327 0.00000 0.00166 -0.00309 -0.00144 -0.98471 D59 -3.06996 -0.00002 0.00158 -0.00341 -0.00183 -3.07178 D60 -1.02588 0.00000 0.00044 -0.00233 -0.00189 -1.02776 D61 -3.13488 -0.00004 0.00070 -0.00262 -0.00192 -3.13680 D62 1.06161 -0.00006 0.00062 -0.00293 -0.00231 1.05931 D63 -3.10136 0.00004 0.00027 -0.00166 -0.00139 -3.10275 D64 1.07282 0.00000 0.00053 -0.00195 -0.00142 1.07140 D65 -1.01387 -0.00002 0.00045 -0.00226 -0.00181 -1.01568 D66 -0.01750 0.00000 0.00074 -0.00012 0.00062 -0.01688 D67 3.12611 -0.00002 -0.00021 -0.00416 -0.00438 3.12173 D68 3.11273 0.00000 -0.00024 -0.00204 -0.00229 3.11045 D69 -0.02684 -0.00002 -0.00119 -0.00609 -0.00728 -0.03413 D70 0.01513 0.00000 -0.00067 -0.00014 -0.00081 0.01432 D71 -3.10666 0.00002 -0.00066 0.00213 0.00147 -3.10519 D72 -3.12884 0.00002 0.00046 0.00464 0.00509 -3.12375 D73 0.03255 0.00004 0.00047 0.00691 0.00737 0.03992 D74 -1.33208 0.00000 0.00013 0.00016 0.00029 -1.33179 D75 0.75324 0.00000 0.00022 0.00002 0.00024 0.75348 D76 2.76722 0.00000 0.00034 -0.00002 0.00032 2.76754 D77 1.81201 -0.00002 -0.00105 -0.00485 -0.00590 1.80610 D78 -2.38586 -0.00002 -0.00096 -0.00499 -0.00594 -2.39181 D79 -0.37188 -0.00002 -0.00084 -0.00502 -0.00587 -0.37775 D80 0.04915 0.00005 0.00008 0.00446 0.00454 0.05370 D81 -3.06183 0.00005 0.00012 0.00601 0.00613 -3.05570 D82 -3.11581 0.00002 0.00007 0.00177 0.00183 -3.11398 D83 0.05639 0.00002 0.00010 0.00332 0.00342 0.05980 D84 3.04841 0.00000 -0.00017 -0.00003 -0.00020 3.04821 D85 -1.05992 0.00001 -0.00022 -0.00009 -0.00030 -1.06023 D86 1.01785 0.00001 -0.00022 0.00002 -0.00021 1.01765 D87 0.98745 0.00001 -0.00022 0.00033 0.00011 0.98756 D88 -3.12088 0.00001 -0.00026 0.00027 0.00001 -3.12088 D89 -1.04311 0.00001 -0.00027 0.00037 0.00011 -1.04300 D90 -1.06447 -0.00002 -0.00031 0.00008 -0.00024 -1.06470 D91 1.11039 -0.00001 -0.00036 0.00002 -0.00034 1.11005 D92 -3.09502 -0.00001 -0.00036 0.00012 -0.00024 -3.09526 D93 -0.99308 0.00000 -0.00031 -0.00037 -0.00068 -0.99376 D94 -3.08701 0.00000 -0.00033 -0.00036 -0.00069 -3.08770 D95 1.11055 0.00000 -0.00033 -0.00038 -0.00070 1.10985 D96 3.09563 0.00000 -0.00019 -0.00033 -0.00052 3.09510 D97 1.00170 0.00000 -0.00020 -0.00033 -0.00053 1.00116 D98 -1.08393 0.00000 -0.00020 -0.00035 -0.00054 -1.08447 D99 1.01694 0.00000 -0.00023 -0.00038 -0.00061 1.01634 D100 -1.07698 0.00000 -0.00025 -0.00037 -0.00062 -1.07760 D101 3.12058 0.00000 -0.00024 -0.00039 -0.00063 3.11995 D102 -1.12731 0.00001 0.00011 0.00047 0.00059 -1.12673 D103 3.06921 0.00001 0.00010 0.00051 0.00062 3.06983 D104 0.98244 0.00001 0.00006 0.00050 0.00056 0.98300 D105 1.02502 -0.00001 0.00009 0.00031 0.00040 1.02542 D106 -1.06165 -0.00001 0.00008 0.00036 0.00044 -1.06121 D107 3.13477 -0.00001 0.00004 0.00034 0.00038 3.13514 D108 3.10009 0.00000 0.00011 0.00034 0.00046 3.10055 D109 1.01343 0.00000 0.00010 0.00039 0.00049 1.01392 D110 -1.07334 0.00000 0.00006 0.00037 0.00043 -1.07291 D111 -3.11676 0.00002 0.00012 0.00134 0.00146 -3.11530 D112 0.01895 0.00001 -0.00009 0.00020 0.00012 0.01906 D113 -0.00125 0.00001 0.00008 0.00000 0.00009 -0.00116 D114 3.13446 -0.00001 -0.00012 -0.00113 -0.00125 3.13320 D115 3.11393 -0.00001 -0.00012 -0.00160 -0.00172 3.11222 D116 -0.00074 -0.00001 -0.00009 -0.00025 -0.00034 -0.00107 D117 0.00328 0.00000 -0.00003 0.00033 0.00031 0.00359 D118 -3.13830 -0.00001 -0.00005 -0.00004 -0.00009 -3.13839 D119 -3.13226 0.00002 0.00018 0.00150 0.00168 -3.13057 D120 0.00935 0.00001 0.00016 0.00112 0.00128 0.01063 D121 0.00259 0.00002 0.00008 0.00044 0.00052 0.00311 D122 3.14049 0.00001 0.00005 0.00010 0.00016 3.14065 D123 -0.00378 -0.00002 -0.00004 -0.00052 -0.00056 -0.00434 D124 3.13780 0.00000 -0.00002 -0.00014 -0.00016 3.13764 D125 -3.14126 -0.00001 -0.00002 -0.00014 -0.00016 -3.14142 D126 0.00032 0.00000 0.00001 0.00023 0.00024 0.00056 D127 3.11167 -0.00004 -0.00078 -0.00258 -0.00336 3.10832 D128 -0.02049 0.00001 -0.00009 0.00039 0.00029 -0.02020 D129 0.00216 -0.00001 0.00011 -0.00023 -0.00012 0.00204 D130 -3.13000 0.00005 0.00079 0.00274 0.00353 -3.12647 D131 -3.10857 0.00004 0.00081 0.00306 0.00387 -3.10470 D132 -0.00005 0.00001 -0.00010 0.00067 0.00057 0.00052 D133 -0.00386 0.00000 -0.00005 -0.00051 -0.00056 -0.00442 D134 3.13855 0.00000 0.00046 -0.00091 -0.00045 3.13810 D135 3.12803 -0.00006 -0.00075 -0.00356 -0.00431 3.12372 D136 -0.01274 -0.00005 -0.00024 -0.00396 -0.00420 -0.01695 D137 0.00373 0.00001 -0.00003 0.00102 0.00099 0.00471 D138 -3.14145 0.00000 0.00062 -0.00069 -0.00007 -3.14152 D139 -3.13868 0.00001 -0.00054 0.00142 0.00088 -3.13780 D140 -0.00067 -0.00001 0.00011 -0.00029 -0.00018 -0.00085 D141 -0.00211 -0.00001 0.00008 -0.00097 -0.00089 -0.00300 D142 -3.14048 0.00000 -0.00051 0.00057 0.00006 -3.14042 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.033242 0.001800 NO RMS Displacement 0.006707 0.001200 NO Predicted change in Energy=-7.700440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717723 0.391298 -0.137451 2 6 0 -0.356219 0.602440 0.098701 3 6 0 0.354376 -0.615801 -0.078484 4 7 0 -1.863397 -0.961350 -0.448484 5 8 0 -0.502333 -2.835123 -0.712383 6 6 0 -3.053469 -1.760327 -0.745174 7 6 0 -3.536787 -2.634212 0.432435 8 1 0 -2.775931 -2.416530 -1.575538 9 1 0 -3.851723 -1.107785 -1.100576 10 6 0 -4.691503 -3.525688 -0.046794 11 1 0 -5.556019 -2.923961 -0.357421 12 1 0 -5.025355 -4.192657 0.755773 13 1 0 -4.391710 -4.149592 -0.897026 14 6 0 -3.936368 -1.818223 1.667715 15 1 0 -2.694010 -3.283082 0.700717 16 1 0 -4.803706 -1.178840 1.463049 17 1 0 -3.118603 -1.175883 2.012573 18 1 0 -4.203106 -2.485012 2.495926 19 6 0 0.597657 1.626899 0.454996 20 7 0 1.862784 0.951905 0.454925 21 6 0 1.717817 -0.401352 0.145157 22 8 0 0.498593 2.821080 0.735656 23 6 0 3.051424 1.749087 0.760808 24 6 0 3.526445 2.649215 -0.400515 25 1 0 2.778065 2.387587 1.606484 26 1 0 3.853587 1.091820 1.098249 27 6 0 4.688622 3.525220 0.089093 28 1 0 4.401577 4.124476 0.961275 29 1 0 5.012616 4.215320 -0.697862 30 1 0 5.556429 2.913933 0.370439 31 6 0 3.911425 1.862371 -1.659373 32 1 0 2.683354 3.306371 -0.645529 33 1 0 4.780022 1.217136 -1.480151 34 1 0 4.170252 2.549184 -2.473586 35 1 0 3.088790 1.229962 -2.010721 36 6 0 2.752445 -1.409169 0.089312 37 6 0 2.527974 -2.734902 -0.259634 38 16 0 4.456944 -1.185444 0.485336 39 6 0 4.807486 -2.848654 0.177377 40 6 0 3.690793 -3.541343 -0.210630 41 1 0 1.542182 -3.097446 -0.533971 42 1 0 3.697299 -4.597897 -0.454469 43 6 0 -2.750061 1.401917 -0.092696 44 6 0 -2.532296 2.719188 0.290762 45 6 0 -3.688540 3.532893 0.213765 46 1 0 -1.554584 3.071604 0.604162 47 6 0 -4.792781 2.854319 -0.230902 48 1 0 -3.699444 4.584413 0.478287 49 16 0 -4.438580 1.195618 -0.558637 50 1 0 -5.797298 3.226575 -0.383183 51 6 0 -0.599293 -1.638683 -0.440736 52 1 0 5.819158 -3.212985 0.298244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315830 0.1080340 0.0775454 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.2622804710 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000070 -0.000086 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.13171647 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001415 -0.000034602 -0.000110897 2 6 0.000074246 -0.000033407 0.000111816 3 6 -0.000129342 0.000072910 0.000177765 4 7 0.000007811 0.000011635 0.000385163 5 8 -0.000071378 0.000067459 -0.000010933 6 6 -0.000222237 0.000113424 -0.000278309 7 6 0.000012319 -0.000104847 0.000084302 8 1 0.000017231 -0.000016449 0.000011459 9 1 0.000025603 -0.000067215 0.000000516 10 6 0.000005592 0.000081581 -0.000025418 11 1 -0.000005554 -0.000023754 0.000012885 12 1 0.000003557 -0.000058882 0.000012039 13 1 0.000051270 -0.000025452 0.000038578 14 6 -0.000076068 0.000107453 -0.000140546 15 1 0.000054118 0.000063916 -0.000040909 16 1 0.000011424 -0.000015500 0.000006861 17 1 0.000041479 -0.000039485 0.000009298 18 1 0.000010538 -0.000038978 0.000045707 19 6 0.000096393 0.000049340 -0.000469574 20 7 -0.000087325 0.000022132 0.000057953 21 6 0.000090237 -0.000030035 -0.000101468 22 8 -0.000019399 -0.000011707 0.000189550 23 6 0.000005718 0.000007778 0.000073943 24 6 -0.000014834 -0.000049072 0.000001540 25 1 0.000019618 0.000013966 0.000009817 26 1 0.000033760 0.000045688 -0.000022709 27 6 -0.000001624 -0.000001582 -0.000010452 28 1 -0.000003384 -0.000001697 -0.000002664 29 1 -0.000000713 0.000004757 -0.000001241 30 1 0.000004754 0.000002731 0.000004565 31 6 -0.000001133 0.000008515 -0.000004240 32 1 0.000013605 0.000008638 0.000007587 33 1 0.000006411 0.000005062 -0.000002074 34 1 0.000000291 0.000005341 0.000001469 35 1 0.000000044 0.000004796 0.000002416 36 6 0.000000493 -0.000022738 0.000022246 37 6 0.000022551 0.000046347 0.000047368 38 16 -0.000006040 -0.000087501 -0.000022157 39 6 0.000001108 0.000000109 0.000010816 40 6 -0.000001473 -0.000026358 -0.000011895 41 1 0.000030249 0.000005351 -0.000019542 42 1 -0.000001102 0.000000203 -0.000002552 43 6 -0.000062763 0.000148440 -0.000109372 44 6 -0.000031434 -0.000108118 0.000051533 45 6 0.000066339 0.000011097 0.000039889 46 1 -0.000001503 0.000003193 0.000020238 47 6 -0.000007389 0.000050512 -0.000029811 48 1 -0.000000456 0.000002810 -0.000005626 49 16 0.000028602 -0.000005902 0.000080732 50 1 0.000000886 0.000006032 -0.000023800 51 6 0.000009176 -0.000163170 -0.000073476 52 1 0.000001142 -0.000004763 0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469574 RMS 0.000076412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409061 RMS 0.000059507 Search for a local minimum. Step number 8 out of a maximum of 305 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 2 3 4 5 6 7 8 DE= -6.51D-06 DEPred=-7.70D-06 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 1.4270D+00 1.2774D-01 Trust test= 8.46D-01 RLast= 4.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00216 0.00231 0.00283 0.00297 0.00305 Eigenvalues --- 0.00322 0.00340 0.00885 0.00987 0.01243 Eigenvalues --- 0.01289 0.01422 0.01448 0.01502 0.01553 Eigenvalues --- 0.01583 0.01619 0.01634 0.01693 0.01742 Eigenvalues --- 0.01794 0.01827 0.01849 0.02014 0.02021 Eigenvalues --- 0.02104 0.02108 0.02118 0.02124 0.02264 Eigenvalues --- 0.02265 0.02379 0.03366 0.03521 0.03620 Eigenvalues --- 0.04151 0.04510 0.04571 0.04982 0.05014 Eigenvalues --- 0.05026 0.05347 0.05368 0.05375 0.05396 Eigenvalues --- 0.05400 0.05454 0.05494 0.05495 0.05515 Eigenvalues --- 0.05541 0.09752 0.09921 0.12988 0.13072 Eigenvalues --- 0.15612 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16011 0.16021 0.16129 0.16578 0.16618 Eigenvalues --- 0.17016 0.17267 0.22125 0.22130 0.22166 Eigenvalues --- 0.23274 0.23777 0.24117 0.24878 0.24960 Eigenvalues --- 0.24989 0.24991 0.24994 0.24997 0.24999 Eigenvalues --- 0.25007 0.25071 0.26345 0.28126 0.28565 Eigenvalues --- 0.28648 0.28816 0.28931 0.29105 0.29213 Eigenvalues --- 0.29612 0.31881 0.31982 0.33499 0.33818 Eigenvalues --- 0.33893 0.34051 0.34060 0.34078 0.34083 Eigenvalues --- 0.34090 0.34102 0.34137 0.34168 0.34185 Eigenvalues --- 0.34201 0.34268 0.34294 0.34424 0.34460 Eigenvalues --- 0.34738 0.34826 0.35332 0.35457 0.35476 Eigenvalues --- 0.35478 0.35746 0.35753 0.36471 0.36555 Eigenvalues --- 0.36892 0.37369 0.38632 0.38830 0.38908 Eigenvalues --- 0.40575 0.41591 0.41765 0.42604 0.43632 Eigenvalues --- 0.44334 0.45053 0.45178 0.45551 0.49403 Eigenvalues --- 0.49485 0.52990 0.72340 0.91230 0.91473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.01387627D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92004 0.17686 -0.10833 -0.01678 0.02820 Iteration 1 RMS(Cart)= 0.00376671 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64159 -0.00007 0.00004 -0.00036 -0.00031 2.64128 R2 2.63725 0.00011 0.00005 0.00008 0.00013 2.63738 R3 2.73134 0.00006 0.00005 0.00004 0.00008 2.73142 R4 2.68611 -0.00004 -0.00002 -0.00011 -0.00013 2.68598 R5 2.72955 0.00004 0.00001 0.00002 0.00003 2.72958 R6 2.64222 -0.00017 -0.00005 -0.00017 -0.00022 2.64200 R7 2.72998 -0.00004 -0.00006 0.00007 0.00001 2.72999 R8 2.76615 -0.00010 -0.00005 0.00009 0.00005 2.76619 R9 2.71016 0.00003 -0.00002 0.00021 0.00019 2.71035 R10 2.32572 -0.00006 -0.00001 -0.00004 -0.00005 2.32567 R11 2.91780 0.00006 0.00007 0.00008 0.00015 2.91795 R12 2.06762 0.00001 -0.00002 0.00006 0.00004 2.06765 R13 2.06087 -0.00002 0.00002 -0.00013 -0.00011 2.06075 R14 2.90167 0.00007 -0.00009 0.00029 0.00020 2.90187 R15 2.89777 0.00007 0.00002 0.00023 0.00024 2.89802 R16 2.07292 -0.00007 0.00004 -0.00020 -0.00016 2.07276 R17 2.07522 -0.00001 0.00001 -0.00003 -0.00002 2.07520 R18 2.07045 0.00003 -0.00002 0.00009 0.00007 2.07053 R19 2.07184 0.00003 0.00000 0.00005 0.00005 2.07189 R20 2.07265 0.00000 -0.00002 0.00012 0.00010 2.07275 R21 2.07032 -0.00006 0.00000 -0.00017 -0.00017 2.07015 R22 2.07155 -0.00001 0.00000 -0.00004 -0.00004 2.07151 R23 2.70974 0.00010 0.00000 0.00028 0.00028 2.71002 R24 2.32571 -0.00007 0.00001 -0.00010 -0.00009 2.32562 R25 2.63769 0.00012 0.00002 0.00015 0.00017 2.63786 R26 2.76568 -0.00003 0.00002 -0.00011 -0.00009 2.76559 R27 2.73147 0.00002 -0.00001 0.00005 0.00004 2.73151 R28 2.91811 -0.00001 -0.00002 -0.00003 -0.00005 2.91806 R29 2.06800 0.00000 0.00001 -0.00004 -0.00003 2.06797 R30 2.06087 -0.00005 -0.00003 -0.00002 -0.00006 2.06081 R31 2.90167 0.00001 0.00000 0.00001 0.00001 2.90168 R32 2.89816 -0.00002 0.00001 -0.00004 -0.00003 2.89813 R33 2.07241 0.00002 -0.00001 0.00008 0.00007 2.07248 R34 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R36 2.07519 -0.00001 0.00000 -0.00002 -0.00001 2.07517 R37 2.07260 -0.00001 0.00001 -0.00003 -0.00001 2.07258 R38 2.07151 0.00000 0.00000 0.00001 0.00001 2.07152 R39 2.07019 0.00000 0.00000 -0.00001 -0.00001 2.07018 R40 2.62510 -0.00002 -0.00001 -0.00003 -0.00004 2.62506 R41 3.33375 0.00000 0.00000 -0.00004 -0.00004 3.33371 R42 2.67575 0.00000 0.00000 0.00002 0.00002 2.67576 R43 2.05145 0.00002 0.00001 0.00001 0.00002 2.05147 R44 3.26435 0.00001 0.00001 0.00003 0.00004 3.26440 R45 2.58925 -0.00001 0.00000 -0.00001 -0.00001 2.58924 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04912 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62506 -0.00009 0.00003 -0.00024 -0.00022 2.62485 R49 3.33297 0.00006 0.00001 0.00001 0.00002 3.33299 R50 2.67578 0.00005 -0.00001 0.00010 0.00009 2.67587 R51 2.05132 0.00000 0.00001 -0.00003 -0.00003 2.05130 R52 2.58937 -0.00005 0.00000 -0.00004 -0.00005 2.58932 R53 2.04910 0.00000 0.00000 0.00001 0.00001 2.04911 R54 3.26445 0.00004 -0.00002 0.00018 0.00016 3.26461 R55 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04476 A1 1.86055 -0.00003 -0.00006 0.00012 0.00007 1.86062 A2 2.19545 -0.00015 -0.00010 -0.00060 -0.00070 2.19475 A3 2.22693 0.00018 0.00015 0.00049 0.00064 2.22756 A4 1.91389 0.00002 0.00001 0.00007 0.00007 1.91396 A5 2.48489 -0.00001 0.00003 -0.00020 -0.00018 2.48471 A6 1.88439 -0.00001 -0.00004 0.00016 0.00012 1.88451 A7 1.91357 0.00008 0.00004 0.00001 0.00005 1.91362 A8 1.88397 0.00005 0.00003 0.00002 0.00005 1.88402 A9 2.48558 -0.00014 -0.00007 0.00001 -0.00007 2.48551 A10 2.29039 0.00003 0.00020 -0.00011 0.00009 2.29048 A11 1.94395 -0.00001 0.00002 -0.00014 -0.00011 1.94384 A12 2.04870 -0.00002 -0.00022 0.00020 -0.00002 2.04868 A13 1.99197 0.00027 -0.00017 0.00118 0.00101 1.99298 A14 1.84934 -0.00007 -0.00028 0.00027 -0.00001 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-3.13839 0.00000 0.00006 -0.00016 -0.00010 -3.13849 D119 -3.13057 0.00001 -0.00008 0.00111 0.00103 -3.12954 D120 0.01063 0.00001 0.00000 0.00096 0.00097 0.01159 D121 0.00311 -0.00001 -0.00012 -0.00012 -0.00024 0.00287 D122 3.14065 0.00000 -0.00009 0.00003 -0.00006 3.14059 D123 -0.00434 0.00001 0.00010 0.00010 0.00020 -0.00414 D124 3.13764 0.00001 0.00002 0.00024 0.00026 3.13791 D125 -3.14142 0.00000 0.00006 -0.00006 0.00000 -3.14142 D126 0.00056 0.00000 -0.00001 0.00008 0.00007 0.00063 D127 3.10832 0.00000 0.00008 -0.00142 -0.00134 3.10698 D128 -0.02020 0.00000 -0.00014 -0.00006 -0.00020 -0.02040 D129 0.00204 0.00003 0.00023 0.00100 0.00122 0.00326 D130 -3.12647 0.00002 0.00001 0.00235 0.00236 -3.12411 D131 -3.10470 0.00000 -0.00004 0.00133 0.00129 -3.10341 D132 0.00052 -0.00003 -0.00019 -0.00117 -0.00136 -0.00084 D133 -0.00442 0.00000 -0.00015 -0.00022 -0.00037 -0.00478 D134 3.13810 -0.00001 -0.00021 -0.00069 -0.00089 3.13721 D135 3.12372 0.00000 0.00008 -0.00161 -0.00154 3.12219 D136 -0.01695 -0.00001 0.00002 -0.00209 -0.00206 -0.01901 D137 0.00471 -0.00002 0.00000 -0.00070 -0.00070 0.00401 D138 -3.14152 -0.00001 -0.00004 -0.00055 -0.00059 3.14107 D139 -3.13780 -0.00001 0.00005 -0.00023 -0.00018 -3.13798 D140 -0.00085 0.00000 0.00001 -0.00007 -0.00006 -0.00092 D141 -0.00300 0.00003 0.00011 0.00107 0.00119 -0.00182 D142 -3.14042 0.00002 0.00015 0.00094 0.00109 -3.13933 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.019483 0.001800 NO RMS Displacement 0.003768 0.001200 NO Predicted change in Energy=-3.239256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717530 0.390551 -0.138150 2 6 0 -0.356186 0.602623 0.097107 3 6 0 0.355408 -0.614678 -0.081969 4 7 0 -1.862349 -0.961937 -0.450582 5 8 0 -0.499482 -2.834413 -0.716433 6 6 0 -3.052222 -1.762280 -0.744489 7 6 0 -3.533486 -2.636655 0.433701 8 1 0 -2.775784 -2.418369 -1.575335 9 1 0 -3.852027 -1.110986 -1.098506 10 6 0 -4.688987 -3.528122 -0.043994 11 1 0 -5.554684 -2.926568 -0.351615 12 1 0 -5.020454 -4.196619 0.758343 13 1 0 -4.391314 -4.150655 -0.896011 14 6 0 -3.931321 -1.821206 1.670061 15 1 0 -2.690231 -3.285361 0.700529 16 1 0 -4.798435 -1.181088 1.466469 17 1 0 -3.112962 -1.179840 2.015040 18 1 0 -4.198141 -2.488754 2.497604 19 6 0 0.596473 1.627065 0.456751 20 7 0 1.862267 0.953009 0.455858 21 6 0 1.718252 -0.400047 0.144376 22 8 0 0.496314 2.821067 0.737574 23 6 0 3.050313 1.751801 0.759611 24 6 0 3.523020 2.651474 -0.402972 25 1 0 2.776636 2.390908 1.604704 26 1 0 3.853648 1.096133 1.097276 27 6 0 4.684409 3.529499 0.084907 28 1 0 4.397392 4.128838 0.957040 29 1 0 5.006584 4.219609 -0.702788 30 1 0 5.553389 2.919650 0.365720 31 6 0 3.907923 1.864237 -1.661586 32 1 0 2.678803 3.307323 -0.647773 33 1 0 4.777324 1.220057 -1.482514 34 1 0 4.165471 2.550825 -2.476404 35 1 0 3.085727 1.230752 -2.012003 36 6 0 2.752545 -1.408247 0.088665 37 6 0 2.527834 -2.732573 -0.265354 38 16 0 4.455614 -1.188045 0.492647 39 6 0 4.805349 -2.850697 0.180655 40 6 0 3.689377 -3.540727 -0.214093 41 1 0 1.542486 -3.093085 -0.543974 42 1 0 3.695506 -4.596538 -0.461132 43 6 0 -2.750096 1.400892 -0.091032 44 6 0 -2.532814 2.716503 0.297948 45 6 0 -3.688516 3.531049 0.220805 46 1 0 -1.555558 3.067439 0.614369 47 6 0 -4.791698 2.854786 -0.229895 48 1 0 -3.699882 4.581382 0.490007 49 16 0 -4.436915 1.197467 -0.564370 50 1 0 -5.795689 3.228046 -0.383161 51 6 0 -0.597564 -1.638224 -0.444206 52 1 0 5.816038 -3.216740 0.304539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2313301 0.1081091 0.0775811 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.2058263009 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000029 -0.000148 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1909.13171891 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061656 -0.000031680 -0.000129328 2 6 0.000021889 -0.000035424 -0.000011108 3 6 -0.000056067 0.000021171 0.000035887 4 7 0.000036566 -0.000045656 0.000342283 5 8 0.000044334 0.000043475 0.000040445 6 6 -0.000126181 0.000078100 -0.000175825 7 6 -0.000026025 -0.000014429 0.000047752 8 1 0.000002194 -0.000008234 -0.000002891 9 1 0.000049904 0.000035611 0.000003694 10 6 -0.000009134 0.000061448 -0.000011551 11 1 -0.000009736 0.000005211 -0.000005502 12 1 -0.000007430 -0.000023759 0.000013182 13 1 0.000013591 -0.000011705 0.000019006 14 6 0.000011049 0.000050122 -0.000032845 15 1 0.000013677 0.000011540 -0.000043777 16 1 -0.000008245 -0.000007982 0.000000203 17 1 -0.000004778 -0.000010925 0.000015345 18 1 0.000007245 -0.000023880 0.000009821 19 6 0.000023723 0.000020135 -0.000027815 20 7 -0.000031268 -0.000034210 -0.000045952 21 6 0.000029209 0.000031781 0.000041295 22 8 -0.000091148 -0.000023885 0.000015606 23 6 0.000011467 0.000000712 0.000015048 24 6 -0.000003082 -0.000031565 0.000011925 25 1 -0.000011977 0.000017985 -0.000004467 26 1 -0.000020618 -0.000021718 0.000012573 27 6 -0.000005859 0.000000861 -0.000004529 28 1 -0.000001758 0.000000205 -0.000000480 29 1 0.000000301 0.000003137 -0.000001477 30 1 0.000001419 -0.000001494 0.000003070 31 6 0.000007859 -0.000006111 -0.000017651 32 1 0.000001416 -0.000001444 0.000001797 33 1 -0.000014574 -0.000018528 -0.000007054 34 1 -0.000004779 -0.000001735 -0.000001187 35 1 0.000002289 0.000000154 -0.000002717 36 6 -0.000038586 -0.000002219 0.000011138 37 6 -0.000001630 0.000006306 0.000031016 38 16 0.000037477 0.000061284 -0.000026393 39 6 -0.000005745 0.000001195 -0.000004398 40 6 0.000001357 0.000006195 -0.000005962 41 1 -0.000014854 -0.000009253 -0.000009325 42 1 -0.000001977 0.000002103 0.000002121 43 6 -0.000035853 0.000075050 0.000037622 44 6 0.000008552 -0.000035814 0.000048560 45 6 0.000056433 -0.000016100 -0.000012602 46 1 0.000034872 0.000015553 -0.000013469 47 6 -0.000015908 0.000040617 0.000017797 48 1 -0.000002621 0.000001919 0.000003803 49 16 0.000028418 -0.000103220 -0.000029609 50 1 0.000001279 0.000003691 0.000000206 51 6 0.000042414 -0.000076246 -0.000152894 52 1 -0.000000758 0.000001655 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342283 RMS 0.000045424 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 0.000361866 RMS 0.000055803 Search for a local minimum. Step number 9 out of a maximum of 305 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 2 3 4 5 6 7 8 9 DE= -2.44D-06 DEPred=-3.24D-06 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 1.4270D+00 7.0109D-02 Trust test= 7.53D-01 RLast= 2.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00191 0.00237 0.00257 0.00297 0.00300 Eigenvalues --- 0.00312 0.00329 0.00934 0.00998 0.01134 Eigenvalues --- 0.01301 0.01418 0.01431 0.01488 0.01553 Eigenvalues --- 0.01581 0.01617 0.01633 0.01698 0.01740 Eigenvalues --- 0.01791 0.01832 0.01867 0.02018 0.02032 Eigenvalues --- 0.02102 0.02108 0.02119 0.02129 0.02264 Eigenvalues --- 0.02265 0.02392 0.03354 0.03514 0.03655 Eigenvalues --- 0.04484 0.04497 0.04677 0.04958 0.05016 Eigenvalues --- 0.05053 0.05331 0.05354 0.05376 0.05396 Eigenvalues --- 0.05400 0.05466 0.05494 0.05494 0.05507 Eigenvalues --- 0.05542 0.09778 0.09936 0.12989 0.13131 Eigenvalues --- 0.15666 0.15903 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16011 0.16021 0.16076 0.16609 0.16682 Eigenvalues --- 0.17067 0.17302 0.22126 0.22132 0.22246 Eigenvalues --- 0.22668 0.23781 0.24116 0.24828 0.24946 Eigenvalues --- 0.24985 0.24992 0.24995 0.24996 0.24999 Eigenvalues --- 0.25039 0.25125 0.26856 0.28229 0.28592 Eigenvalues --- 0.28644 0.28774 0.28928 0.29103 0.29521 Eigenvalues --- 0.29695 0.31850 0.31988 0.33522 0.33892 Eigenvalues --- 0.34049 0.34060 0.34076 0.34083 0.34091 Eigenvalues --- 0.34102 0.34109 0.34155 0.34168 0.34186 Eigenvalues --- 0.34252 0.34263 0.34295 0.34389 0.34474 Eigenvalues --- 0.34778 0.34834 0.35332 0.35458 0.35476 Eigenvalues --- 0.35478 0.35746 0.35753 0.36479 0.36543 Eigenvalues --- 0.37163 0.37813 0.38624 0.38835 0.40140 Eigenvalues --- 0.40697 0.41758 0.41790 0.43432 0.44216 Eigenvalues --- 0.44358 0.45125 0.45219 0.45938 0.49446 Eigenvalues --- 0.49582 0.69791 0.73974 0.91165 0.91469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.35725709D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84840 0.25079 -0.09900 -0.04350 0.04331 Iteration 1 RMS(Cart)= 0.00403952 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64128 0.00013 -0.00002 0.00005 0.00003 2.64131 R2 2.63738 -0.00008 -0.00007 0.00005 -0.00002 2.63736 R3 2.73142 0.00004 -0.00008 0.00022 0.00014 2.73157 R4 2.68598 0.00011 0.00001 0.00015 0.00016 2.68614 R5 2.72958 0.00011 -0.00001 0.00024 0.00023 2.72981 R6 2.64200 0.00002 0.00004 -0.00011 -0.00007 2.64193 R7 2.72999 0.00004 0.00004 0.00004 0.00008 2.73008 R8 2.76619 -0.00019 0.00008 -0.00045 -0.00037 2.76583 R9 2.71035 -0.00007 0.00002 -0.00007 -0.00005 2.71029 R10 2.32567 -0.00004 0.00001 -0.00007 -0.00006 2.32561 R11 2.91795 -0.00004 0.00010 -0.00008 0.00002 2.91797 R12 2.06765 0.00000 -0.00001 0.00004 0.00003 2.06768 R13 2.06075 0.00006 0.00004 0.00000 0.00004 2.06080 R14 2.90187 -0.00002 0.00004 -0.00004 0.00000 2.90187 R15 2.89802 0.00001 0.00001 0.00018 0.00019 2.89820 R16 2.07276 -0.00001 -0.00001 -0.00007 -0.00009 2.07267 R17 2.07520 -0.00001 -0.00001 -0.00002 -0.00002 2.07518 R18 2.07053 0.00000 0.00001 0.00003 0.00004 2.07057 R19 2.07189 0.00002 0.00000 0.00007 0.00007 2.07196 R20 2.07275 -0.00001 0.00000 0.00004 0.00004 2.07279 R21 2.07015 -0.00001 -0.00001 -0.00011 -0.00012 2.07004 R22 2.07151 0.00001 0.00000 -0.00001 -0.00001 2.07150 R23 2.71002 0.00000 -0.00001 0.00014 0.00013 2.71015 R24 2.32562 -0.00004 0.00000 -0.00008 -0.00008 2.32554 R25 2.63786 -0.00014 -0.00002 -0.00014 -0.00016 2.63770 R26 2.76559 -0.00001 0.00000 -0.00005 -0.00005 2.76553 R27 2.73151 -0.00002 -0.00001 -0.00002 -0.00002 2.73149 R28 2.91806 -0.00005 -0.00002 -0.00012 -0.00014 2.91792 R29 2.06797 0.00001 0.00000 0.00001 0.00001 2.06798 R30 2.06081 0.00003 0.00001 0.00001 0.00003 2.06084 R31 2.90168 0.00001 -0.00001 0.00003 0.00002 2.90171 R32 2.89813 -0.00001 0.00000 -0.00004 -0.00005 2.89808 R33 2.07248 0.00000 0.00000 0.00003 0.00003 2.07250 R34 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R36 2.07517 0.00000 0.00000 -0.00001 -0.00001 2.07516 R37 2.07258 0.00002 0.00000 0.00004 0.00004 2.07263 R38 2.07152 0.00000 0.00000 0.00000 0.00000 2.07153 R39 2.07018 0.00000 0.00000 -0.00001 0.00000 2.07018 R40 2.62506 -0.00001 0.00001 -0.00003 -0.00002 2.62504 R41 3.33371 -0.00002 0.00000 -0.00008 -0.00008 3.33364 R42 2.67576 0.00001 0.00000 0.00002 0.00002 2.67578 R43 2.05147 -0.00001 0.00000 -0.00001 -0.00002 2.05146 R44 3.26440 0.00000 -0.00001 0.00002 0.00001 3.26441 R45 2.58924 0.00001 0.00000 0.00001 0.00001 2.58926 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62485 -0.00002 0.00000 -0.00014 -0.00014 2.62471 R49 3.33299 0.00004 -0.00003 0.00016 0.00013 3.33312 R50 2.67587 0.00004 -0.00003 0.00014 0.00011 2.67598 R51 2.05130 -0.00002 0.00000 -0.00005 -0.00005 2.05125 R52 2.58932 -0.00003 0.00002 -0.00009 -0.00007 2.58925 R53 2.04911 0.00000 0.00000 0.00001 0.00001 2.04912 R54 3.26461 0.00001 -0.00001 0.00011 0.00011 3.26471 R55 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A1 1.86062 -0.00002 0.00007 -0.00012 -0.00005 1.86057 A2 2.19475 0.00036 0.00012 0.00037 0.00049 2.19524 A3 2.22756 -0.00034 -0.00018 -0.00027 -0.00046 2.22711 A4 1.91396 -0.00004 -0.00003 0.00002 -0.00001 1.91395 A5 2.48471 0.00011 -0.00001 0.00010 0.00009 2.48481 A6 1.88451 -0.00007 0.00004 -0.00011 -0.00008 1.88443 A7 1.91362 -0.00001 -0.00004 0.00004 0.00000 1.91362 A8 1.88402 -0.00001 -0.00001 0.00001 0.00000 1.88402 A9 2.48551 0.00003 0.00005 -0.00003 0.00002 2.48553 A10 2.29048 -0.00017 -0.00013 -0.00024 -0.00036 2.29011 A11 1.94384 0.00009 -0.00004 0.00018 0.00014 1.94398 A12 2.04868 0.00008 0.00017 -0.00002 0.00014 2.04882 A13 1.99298 0.00005 0.00019 0.00049 0.00068 1.99366 A14 1.84933 0.00000 -0.00011 0.00017 0.00006 1.84939 A15 1.91220 -0.00002 -0.00006 0.00012 0.00006 1.91226 A16 1.89504 -0.00002 -0.00002 -0.00014 -0.00016 1.89488 A17 1.93618 -0.00002 -0.00001 -0.00046 -0.00048 1.93570 A18 1.87225 0.00001 0.00000 -0.00018 -0.00018 1.87207 A19 1.90276 -0.00006 0.00010 -0.00041 -0.00031 1.90245 A20 1.97676 0.00003 0.00007 0.00009 0.00016 1.97692 A21 1.85553 0.00002 -0.00007 0.00038 0.00031 1.85584 A22 1.94365 0.00001 -0.00003 -0.00010 -0.00013 1.94352 A23 1.88686 0.00002 -0.00007 0.00032 0.00025 1.88711 A24 1.89420 -0.00003 -0.00001 -0.00024 -0.00025 1.89395 A25 1.94156 -0.00002 -0.00001 0.00002 0.00001 1.94157 A26 1.93268 0.00002 0.00004 0.00003 0.00007 1.93275 A27 1.94665 0.00002 -0.00001 0.00028 0.00027 1.94692 A28 1.87639 0.00001 -0.00001 0.00007 0.00006 1.87645 A29 1.88323 -0.00001 0.00000 -0.00024 -0.00024 1.88299 A30 1.88049 -0.00002 -0.00001 -0.00019 -0.00019 1.88029 A31 1.94524 0.00001 0.00000 -0.00008 -0.00007 1.94517 A32 1.95131 -0.00002 0.00003 0.00011 0.00014 1.95145 A33 1.92618 -0.00003 0.00000 -0.00037 -0.00037 1.92582 A34 1.88320 0.00001 0.00000 0.00014 0.00014 1.88334 A35 1.87873 0.00001 -0.00001 -0.00001 -0.00003 1.87871 A36 1.87615 0.00002 -0.00002 0.00022 0.00020 1.87635 A37 1.82206 0.00000 -0.00002 -0.00003 -0.00004 1.82202 A38 2.33401 0.00010 -0.00001 0.00021 0.00020 2.33421 A39 2.12704 -0.00010 0.00002 -0.00017 -0.00014 2.12690 A40 1.94408 0.00004 0.00002 0.00000 0.00002 1.94410 A41 2.04863 0.00013 0.00004 0.00020 0.00025 2.04887 A42 2.29046 -0.00017 -0.00007 -0.00021 -0.00028 2.29018 A43 1.86033 0.00004 0.00001 0.00010 0.00011 1.86043 A44 2.19468 0.00025 0.00014 0.00022 0.00036 2.19504 A45 2.22795 -0.00030 -0.00016 -0.00031 -0.00046 2.22749 A46 1.99352 -0.00001 -0.00004 0.00006 0.00001 1.99354 A47 1.85046 0.00002 0.00007 0.00009 0.00016 1.85062 A48 1.91145 0.00000 -0.00004 -0.00006 -0.00010 1.91135 A49 1.89411 0.00002 0.00004 0.00019 0.00022 1.89433 A50 1.93682 -0.00003 -0.00003 -0.00030 -0.00033 1.93649 A51 1.87156 0.00000 0.00002 0.00005 0.00007 1.87163 A52 1.90231 0.00001 -0.00001 -0.00008 -0.00009 1.90222 A53 1.97756 -0.00004 -0.00004 -0.00014 -0.00018 1.97738 A54 1.85545 0.00001 0.00001 0.00011 0.00012 1.85557 A55 1.94384 0.00001 0.00001 -0.00001 -0.00001 1.94383 A56 1.88724 -0.00001 0.00002 0.00004 0.00006 1.88730 A57 1.89334 0.00001 0.00001 0.00010 0.00012 1.89346 A58 1.94690 0.00000 0.00000 0.00001 0.00001 1.94692 A59 1.93279 0.00000 -0.00001 0.00003 0.00002 1.93281 A60 1.94144 0.00000 0.00001 -0.00004 -0.00003 1.94141 A61 1.88023 0.00000 0.00000 -0.00001 -0.00001 1.88022 A62 1.88316 0.00000 0.00000 0.00000 0.00000 1.88315 A63 1.87648 0.00000 0.00000 0.00000 0.00000 1.87648 A64 1.94598 0.00000 0.00000 -0.00004 -0.00004 1.94594 A65 1.92567 0.00000 0.00000 0.00001 0.00002 1.92569 A66 1.95086 -0.00001 -0.00001 0.00000 -0.00001 1.95085 A67 1.87863 0.00000 0.00000 0.00003 0.00003 1.87866 A68 1.88339 0.00000 0.00000 0.00000 0.00000 1.88338 A69 1.87628 0.00000 0.00001 0.00001 0.00001 1.87630 A70 2.16402 0.00017 0.00009 0.00015 0.00025 2.16426 A71 2.20793 -0.00020 -0.00010 -0.00025 -0.00035 2.20758 A72 1.91084 0.00004 0.00001 0.00008 0.00009 1.91093 A73 1.98471 -0.00003 -0.00001 -0.00006 -0.00007 1.98464 A74 2.12802 0.00003 0.00002 0.00003 0.00005 2.12807 A75 2.17042 0.00000 -0.00001 0.00002 0.00002 2.17044 A76 1.60475 -0.00001 -0.00001 -0.00003 -0.00004 1.60472 A77 1.95180 0.00000 0.00000 0.00000 0.00001 1.95181 A78 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A79 2.24386 0.00000 0.00000 -0.00001 -0.00001 2.24385 A80 1.97266 0.00001 0.00000 0.00001 0.00001 1.97267 A81 2.15570 0.00000 0.00000 0.00001 0.00001 2.15571 A82 2.15483 -0.00001 0.00000 -0.00002 -0.00002 2.15481 A83 2.16451 0.00025 0.00006 0.00043 0.00049 2.16500 A84 2.20663 -0.00024 -0.00014 -0.00038 -0.00052 2.20612 A85 1.91134 -0.00001 0.00008 -0.00007 0.00001 1.91136 A86 1.98440 -0.00001 -0.00006 0.00005 0.00000 1.98440 A87 2.12783 0.00004 0.00004 0.00005 0.00009 2.12792 A88 2.17085 -0.00003 0.00002 -0.00010 -0.00009 2.17077 A89 1.97265 0.00002 -0.00001 0.00006 0.00005 1.97270 A90 2.15583 -0.00001 -0.00001 -0.00002 -0.00003 2.15580 A91 2.15471 -0.00001 0.00001 -0.00003 -0.00002 2.15469 A92 1.95177 -0.00001 0.00004 -0.00008 -0.00004 1.95173 A93 2.24386 0.00000 -0.00001 -0.00003 -0.00004 2.24382 A94 2.08755 0.00001 -0.00003 0.00011 0.00008 2.08763 A95 1.60460 0.00000 -0.00006 0.00005 -0.00002 1.60459 A96 1.82218 -0.00001 0.00001 -0.00007 -0.00006 1.82212 A97 2.33441 0.00005 0.00000 0.00008 0.00008 2.33449 A98 2.12657 -0.00005 -0.00002 -0.00001 -0.00003 2.12654 D1 0.01087 -0.00001 0.00029 -0.00083 -0.00054 0.01033 D2 -3.13534 -0.00001 0.00006 0.00084 0.00090 -3.13444 D3 -3.10798 0.00001 0.00014 -0.00013 0.00001 -3.10797 D4 0.02900 0.00001 -0.00009 0.00154 0.00145 0.03045 D5 3.10233 -0.00003 0.00011 -0.00317 -0.00306 3.09926 D6 -0.01702 0.00002 -0.00028 0.00144 0.00116 -0.01586 D7 -0.06257 -0.00004 0.00027 -0.00388 -0.00361 -0.06619 D8 3.10127 0.00001 -0.00012 0.00073 0.00061 3.10188 D9 -0.08845 0.00001 0.00028 -0.00080 -0.00052 -0.08897 D10 3.00876 0.00004 0.00042 -0.00157 -0.00114 3.00762 D11 3.08067 0.00003 0.00009 0.00005 0.00014 3.08081 D12 -0.10531 0.00005 0.00024 -0.00072 -0.00048 -0.10579 D13 3.13447 0.00000 -0.00039 0.00172 0.00133 3.13580 D14 -0.00103 -0.00001 -0.00019 -0.00006 -0.00025 -0.00128 D15 -0.00415 0.00000 -0.00025 0.00065 0.00040 -0.00376 D16 -3.13965 -0.00001 -0.00005 -0.00113 -0.00118 -3.14083 D17 -3.12370 -0.00001 0.00006 -0.00192 -0.00185 -3.12555 D18 0.03140 0.00000 0.00100 -0.00388 -0.00289 0.02852 D19 0.01332 -0.00001 -0.00016 -0.00027 -0.00042 0.01290 D20 -3.11476 -0.00001 0.00078 -0.00223 -0.00146 -3.11622 D21 -0.00718 0.00001 0.00056 -0.00076 -0.00020 -0.00738 D22 3.11322 0.00001 0.00008 -0.00027 -0.00019 3.11303 D23 3.12491 0.00002 0.00024 0.00201 0.00226 3.12717 D24 -0.03787 0.00001 -0.00024 0.00250 0.00226 -0.03561 D25 -0.00888 0.00002 0.00002 0.00089 0.00091 -0.00798 D26 3.12612 -0.00001 -0.00054 0.00018 -0.00036 3.12576 D27 -3.14107 0.00001 0.00033 -0.00185 -0.00152 3.14059 D28 -0.00607 -0.00002 -0.00023 -0.00257 -0.00279 -0.00886 D29 -1.77662 0.00002 -0.00040 0.00247 0.00207 -1.77455 D30 2.42171 0.00002 -0.00040 0.00225 0.00185 2.42355 D31 0.40715 0.00002 -0.00032 0.00232 0.00200 0.40915 D32 1.34164 -0.00002 0.00001 -0.00236 -0.00235 1.33929 D33 -0.74322 -0.00003 0.00000 -0.00258 -0.00258 -0.74580 D34 -2.75777 -0.00003 0.00008 -0.00251 -0.00243 -2.76020 D35 0.01612 -0.00002 0.00016 -0.00145 -0.00129 0.01483 D36 -3.11987 0.00001 0.00064 -0.00085 -0.00021 -3.12008 D37 -3.10663 0.00002 -0.00016 0.00245 0.00230 -3.10434 D38 0.04056 0.00005 0.00031 0.00306 0.00337 0.04394 D39 -3.04043 -0.00001 0.00057 -0.00269 -0.00212 -3.04255 D40 1.06841 -0.00001 0.00047 -0.00231 -0.00184 1.06657 D41 -1.01016 0.00000 0.00049 -0.00232 -0.00183 -1.01199 D42 -0.98152 0.00000 0.00053 -0.00228 -0.00175 -0.98326 D43 3.12732 0.00000 0.00044 -0.00190 -0.00146 3.12585 D44 1.04875 0.00001 0.00046 -0.00191 -0.00145 1.04730 D45 1.07174 -0.00001 0.00051 -0.00285 -0.00234 1.06939 D46 -1.10262 -0.00001 0.00041 -0.00247 -0.00206 -1.10468 D47 3.10200 0.00000 0.00043 -0.00248 -0.00205 3.09995 D48 -1.10430 -0.00001 0.00007 -0.00230 -0.00223 -1.10653 D49 3.09335 -0.00001 0.00006 -0.00242 -0.00236 3.09099 D50 0.99929 -0.00001 0.00005 -0.00239 -0.00234 0.99695 D51 1.08936 0.00000 0.00022 -0.00256 -0.00234 1.08703 D52 -0.99618 0.00000 0.00021 -0.00268 -0.00246 -0.99864 D53 -3.09024 0.00000 0.00020 -0.00265 -0.00244 -3.09268 D54 -3.11444 -0.00001 0.00014 -0.00271 -0.00256 -3.11700 D55 1.08321 -0.00002 0.00014 -0.00283 -0.00269 1.08052 D56 -1.01085 -0.00002 0.00013 -0.00280 -0.00267 -1.01352 D57 1.12311 -0.00002 0.00001 -0.00130 -0.00129 1.12183 D58 -0.98620 -0.00003 -0.00001 -0.00150 -0.00151 -0.98771 D59 -3.07349 -0.00002 0.00000 -0.00161 -0.00161 -3.07510 D60 -1.02889 0.00002 -0.00016 -0.00074 -0.00090 -1.02980 D61 -3.13821 0.00001 -0.00018 -0.00095 -0.00113 -3.13934 D62 1.05769 0.00002 -0.00017 -0.00105 -0.00123 1.05646 D63 -3.10390 0.00000 -0.00004 -0.00093 -0.00097 -3.10487 D64 1.06997 0.00000 -0.00007 -0.00113 -0.00120 1.06878 D65 -1.01732 0.00000 -0.00006 -0.00124 -0.00129 -1.01861 D66 -0.01839 0.00002 0.00052 -0.00021 0.00031 -0.01808 D67 3.11770 0.00001 0.00055 -0.00181 -0.00126 3.11644 D68 3.11170 0.00001 -0.00027 0.00147 0.00120 3.11290 D69 -0.03539 0.00000 -0.00024 -0.00013 -0.00037 -0.03576 D70 0.01621 -0.00002 -0.00068 0.00060 -0.00008 0.01613 D71 -3.10366 -0.00002 -0.00019 0.00009 -0.00010 -3.10375 D72 -3.11889 -0.00001 -0.00072 0.00249 0.00177 -3.11711 D73 0.04443 -0.00001 -0.00023 0.00198 0.00175 0.04618 D74 -1.33164 -0.00005 -0.00008 -0.00270 -0.00279 -1.33443 D75 0.75314 -0.00002 -0.00002 -0.00238 -0.00239 0.75075 D76 2.76712 0.00000 0.00002 -0.00230 -0.00228 2.76484 D77 1.80314 -0.00007 -0.00004 -0.00469 -0.00473 1.79841 D78 -2.39526 -0.00003 0.00003 -0.00436 -0.00434 -2.39960 D79 -0.38129 -0.00002 0.00006 -0.00428 -0.00422 -0.38551 D80 0.05606 0.00002 0.00006 0.00200 0.00206 0.05812 D81 -3.05195 0.00001 0.00004 0.00239 0.00244 -3.04951 D82 -3.11119 0.00002 -0.00052 0.00260 0.00208 -3.10911 D83 0.06399 0.00001 -0.00054 0.00299 0.00245 0.06644 D84 3.04784 0.00002 0.00012 -0.00067 -0.00055 3.04728 D85 -1.06052 0.00002 0.00010 -0.00086 -0.00076 -1.06128 D86 1.01739 0.00002 0.00010 -0.00074 -0.00064 1.01676 D87 0.98781 -0.00001 0.00003 -0.00095 -0.00092 0.98689 D88 -3.12055 -0.00001 0.00001 -0.00113 -0.00112 -3.12167 D89 -1.04263 -0.00001 0.00001 -0.00101 -0.00100 -1.04363 D90 -1.06440 -0.00001 0.00001 -0.00095 -0.00095 -1.06535 D91 1.11043 -0.00001 -0.00002 -0.00113 -0.00115 1.10928 D92 -3.09484 -0.00002 -0.00002 -0.00101 -0.00103 -3.09587 D93 -0.99338 -0.00002 -0.00006 0.00043 0.00037 -0.99300 D94 -3.08735 -0.00002 -0.00006 0.00041 0.00035 -3.08699 D95 1.11021 -0.00002 -0.00006 0.00041 0.00036 1.11056 D96 3.09532 0.00002 -0.00001 0.00068 0.00067 3.09599 D97 1.00135 0.00002 -0.00001 0.00066 0.00065 1.00200 D98 -1.08429 0.00002 -0.00001 0.00066 0.00065 -1.08363 D99 1.01664 0.00000 -0.00005 0.00054 0.00049 1.01713 D100 -1.07733 0.00000 -0.00004 0.00052 0.00048 -1.07686 D101 3.12022 0.00000 -0.00004 0.00052 0.00048 3.12070 D102 -1.12630 0.00001 -0.00002 0.00100 0.00098 -1.12532 D103 3.07028 0.00000 -0.00003 0.00098 0.00096 3.07124 D104 0.98346 0.00000 -0.00003 0.00097 0.00094 0.98440 D105 1.02586 0.00000 -0.00006 0.00077 0.00072 1.02657 D106 -1.06074 0.00000 -0.00006 0.00076 0.00070 -1.06005 D107 3.13562 0.00000 -0.00007 0.00074 0.00068 3.13630 D108 3.10090 0.00001 -0.00002 0.00088 0.00086 3.10175 D109 1.01430 0.00000 -0.00002 0.00086 0.00084 1.01513 D110 -1.07252 0.00000 -0.00003 0.00085 0.00082 -1.07171 D111 -3.11426 0.00000 -0.00002 0.00032 0.00030 -3.11397 D112 0.01907 0.00000 0.00003 -0.00027 -0.00024 0.01882 D113 -0.00131 0.00000 -0.00001 -0.00002 -0.00003 -0.00134 D114 3.13202 0.00000 0.00004 -0.00062 -0.00057 3.13145 D115 3.11119 0.00001 -0.00001 -0.00025 -0.00026 3.11094 D116 -0.00086 0.00000 -0.00002 0.00009 0.00007 -0.00079 D117 0.00355 0.00000 0.00005 -0.00009 -0.00004 0.00352 D118 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13850 D119 -3.12954 0.00000 -0.00001 0.00053 0.00052 -3.12903 D120 0.01159 0.00000 -0.00006 0.00060 0.00054 0.01214 D121 0.00287 0.00000 0.00005 -0.00014 -0.00009 0.00278 D122 3.14059 0.00000 0.00003 -0.00009 -0.00005 3.14053 D123 -0.00414 0.00000 -0.00007 0.00016 0.00009 -0.00405 D124 3.13791 0.00000 -0.00002 0.00008 0.00007 3.13797 D125 -3.14142 0.00000 -0.00004 0.00009 0.00005 -3.14137 D126 0.00063 0.00000 0.00001 0.00002 0.00002 0.00065 D127 3.10698 0.00000 -0.00015 -0.00033 -0.00048 3.10649 D128 -0.02040 0.00000 0.00006 -0.00013 -0.00007 -0.02047 D129 0.00326 -0.00001 -0.00027 0.00033 0.00006 0.00333 D130 -3.12411 -0.00001 -0.00006 0.00054 0.00048 -3.12364 D131 -3.10341 -0.00001 0.00024 0.00036 0.00060 -3.10281 D132 -0.00084 0.00002 0.00037 -0.00030 0.00007 -0.00077 D133 -0.00478 0.00000 -0.00002 -0.00019 -0.00021 -0.00499 D134 3.13721 0.00000 0.00017 -0.00047 -0.00030 3.13691 D135 3.12219 0.00000 -0.00023 -0.00040 -0.00063 3.12155 D136 -0.01901 0.00001 -0.00004 -0.00068 -0.00072 -0.01973 D137 0.00401 0.00002 0.00031 -0.00005 0.00026 0.00427 D138 3.14107 0.00000 0.00014 -0.00045 -0.00032 3.14075 D139 -3.13798 0.00001 0.00011 0.00023 0.00034 -3.13763 D140 -0.00092 -0.00001 -0.00005 -0.00018 -0.00023 -0.00115 D141 -0.00182 -0.00002 -0.00039 0.00020 -0.00019 -0.00200 D142 -3.13933 -0.00001 -0.00024 0.00057 0.00033 -3.13900 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.015668 0.001800 NO RMS Displacement 0.004040 0.001200 NO Predicted change in Energy=-1.867490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718254 0.390756 -0.139094 2 6 0 -0.356918 0.603399 0.095791 3 6 0 0.355243 -0.613551 -0.084091 4 7 0 -1.862350 -0.961510 -0.452777 5 8 0 -0.498963 -2.833448 -0.719125 6 6 0 -3.052308 -1.762505 -0.743584 7 6 0 -3.531135 -2.637082 0.435464 8 1 0 -2.777572 -2.418612 -1.575001 9 1 0 -3.853374 -1.111808 -1.095913 10 6 0 -4.689188 -3.526540 -0.039779 11 1 0 -5.555727 -2.923633 -0.342297 12 1 0 -5.017791 -4.197011 0.762118 13 1 0 -4.395731 -4.147135 -0.894714 14 6 0 -3.924634 -1.822115 1.673653 15 1 0 -2.688030 -3.286954 0.699726 16 1 0 -4.790888 -1.180013 1.472566 17 1 0 -3.104267 -1.182962 2.017776 18 1 0 -4.191268 -2.490333 2.500708 19 6 0 0.595369 1.627870 0.456820 20 7 0 1.861318 0.953963 0.456398 21 6 0 1.717805 -0.398746 0.143558 22 8 0 0.495133 2.821863 0.737476 23 6 0 3.049397 1.752755 0.759893 24 6 0 3.524563 2.648936 -0.404286 25 1 0 2.775093 2.394102 1.603089 26 1 0 3.851853 1.097306 1.100104 27 6 0 4.685242 3.527996 0.083458 28 1 0 4.396787 4.129583 0.953568 29 1 0 5.008969 4.216065 -0.705387 30 1 0 5.553589 2.918684 0.367360 31 6 0 3.911890 1.857769 -1.659659 32 1 0 2.681025 3.304308 -0.652744 33 1 0 4.780226 1.213264 -1.476501 34 1 0 4.172157 2.541778 -2.475782 35 1 0 3.089980 1.224058 -2.010332 36 6 0 2.752775 -1.406234 0.087878 37 6 0 2.529958 -2.729903 -0.269727 38 16 0 4.454528 -1.185594 0.496960 39 6 0 4.806395 -2.847256 0.182066 40 6 0 3.692003 -3.537268 -0.217173 41 1 0 1.545545 -3.090645 -0.551312 42 1 0 3.699629 -4.592517 -0.466554 43 6 0 -2.751840 1.400132 -0.091337 44 6 0 -2.536520 2.715727 0.298523 45 6 0 -3.693260 3.528867 0.221044 46 1 0 -1.559908 3.067901 0.615466 47 6 0 -4.795207 2.851588 -0.231035 48 1 0 -3.706189 4.578967 0.491097 49 16 0 -4.438111 1.194822 -0.566077 50 1 0 -5.799591 3.223685 -0.384559 51 6 0 -0.597438 -1.637495 -0.446136 52 1 0 5.817041 -3.212795 0.307777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315422 0.1080643 0.0775934 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.3526772404 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000005 -0.000144 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1909.13172081 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029812 0.000003391 -0.000100209 2 6 -0.000003758 -0.000012518 -0.000061504 3 6 -0.000005015 0.000000418 -0.000043359 4 7 0.000041100 -0.000057277 0.000153286 5 8 -0.000002976 0.000010083 -0.000003421 6 6 -0.000037505 0.000005039 -0.000062119 7 6 -0.000016238 0.000038710 0.000011944 8 1 -0.000000755 -0.000006151 -0.000007205 9 1 0.000001396 0.000012204 0.000008099 10 6 -0.000003618 0.000004609 -0.000004733 11 1 -0.000009246 0.000017898 -0.000015142 12 1 -0.000002960 -0.000001296 0.000011879 13 1 -0.000011988 0.000000179 -0.000001555 14 6 0.000062748 -0.000002220 0.000036542 15 1 -0.000010294 -0.000009054 -0.000019150 16 1 -0.000020084 -0.000006872 -0.000008744 17 1 -0.000029086 0.000010049 0.000007901 18 1 -0.000000315 -0.000005156 -0.000013858 19 6 0.000002700 0.000053074 0.000074766 20 7 0.000000759 -0.000006564 -0.000081855 21 6 0.000013954 0.000016886 0.000041293 22 8 -0.000006525 -0.000041204 -0.000019170 23 6 -0.000006495 -0.000023292 0.000026490 24 6 -0.000009992 -0.000009904 -0.000011718 25 1 0.000017635 -0.000006821 0.000020710 26 1 -0.000002955 0.000002568 -0.000024229 27 6 -0.000002913 0.000013242 0.000010481 28 1 0.000000731 0.000000913 0.000002448 29 1 -0.000003220 0.000000452 -0.000000498 30 1 0.000001131 -0.000002183 -0.000001020 31 6 -0.000007130 0.000015037 0.000015023 32 1 0.000008661 0.000007720 0.000003635 33 1 0.000012242 0.000012349 0.000001496 34 1 0.000000729 -0.000000868 0.000002393 35 1 -0.000002278 0.000002779 0.000004448 36 6 -0.000012179 -0.000012008 0.000020129 37 6 0.000003538 0.000009357 0.000009027 38 16 0.000009124 -0.000025159 -0.000026210 39 6 0.000000352 -0.000006711 -0.000014377 40 6 -0.000002711 -0.000000709 0.000003539 41 1 0.000000069 -0.000000905 -0.000011315 42 1 -0.000001513 0.000001060 0.000005272 43 6 -0.000044891 0.000007126 0.000068957 44 6 -0.000005707 -0.000004728 0.000054204 45 6 0.000020928 0.000000599 -0.000026294 46 1 -0.000000066 0.000005284 -0.000023910 47 6 -0.000015809 0.000007164 -0.000006943 48 1 -0.000007289 0.000003903 0.000013815 49 16 0.000042493 -0.000020469 -0.000045372 50 1 -0.000000724 0.000001579 0.000008311 51 6 0.000015472 -0.000000366 0.000018739 52 1 0.000000661 -0.000001237 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153286 RMS 0.000025951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105943 RMS 0.000017025 Search for a local minimum. Step number 10 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 DE= -1.90D-06 DEPred=-1.87D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.4270D+00 5.6040D-02 Trust test= 1.02D+00 RLast= 1.87D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00204 0.00234 0.00236 0.00297 0.00298 Eigenvalues --- 0.00313 0.00329 0.00801 0.00935 0.01061 Eigenvalues --- 0.01300 0.01399 0.01433 0.01512 0.01554 Eigenvalues --- 0.01579 0.01625 0.01661 0.01692 0.01766 Eigenvalues --- 0.01806 0.01834 0.02018 0.02035 0.02049 Eigenvalues --- 0.02103 0.02113 0.02129 0.02165 0.02264 Eigenvalues --- 0.02267 0.02425 0.03408 0.03525 0.03751 Eigenvalues --- 0.04482 0.04538 0.04783 0.04990 0.05021 Eigenvalues --- 0.05126 0.05351 0.05373 0.05395 0.05403 Eigenvalues --- 0.05411 0.05493 0.05493 0.05498 0.05541 Eigenvalues --- 0.05598 0.09793 0.09942 0.13010 0.13154 Eigenvalues --- 0.15611 0.15901 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16008 Eigenvalues --- 0.16011 0.16039 0.16211 0.16668 0.16742 Eigenvalues --- 0.17234 0.17382 0.22130 0.22135 0.22284 Eigenvalues --- 0.23355 0.23792 0.24173 0.24866 0.24940 Eigenvalues --- 0.24982 0.24993 0.24996 0.24997 0.25007 Eigenvalues --- 0.25047 0.25393 0.26919 0.28380 0.28627 Eigenvalues --- 0.28647 0.28772 0.28928 0.29107 0.29803 Eigenvalues --- 0.30222 0.31839 0.31991 0.33550 0.33893 Eigenvalues --- 0.34049 0.34066 0.34075 0.34083 0.34097 Eigenvalues --- 0.34102 0.34117 0.34168 0.34181 0.34189 Eigenvalues --- 0.34263 0.34293 0.34383 0.34469 0.34543 Eigenvalues --- 0.34807 0.34820 0.35335 0.35466 0.35476 Eigenvalues --- 0.35478 0.35746 0.35753 0.36521 0.36604 Eigenvalues --- 0.37187 0.38102 0.38614 0.38861 0.40056 Eigenvalues --- 0.40719 0.41753 0.41775 0.43452 0.44231 Eigenvalues --- 0.44359 0.45115 0.45208 0.45971 0.49447 Eigenvalues --- 0.49542 0.71567 0.76292 0.91113 0.91478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.65147458D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09556 0.02241 -0.14294 -0.03851 0.06347 Iteration 1 RMS(Cart)= 0.00342729 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64131 0.00000 -0.00004 0.00002 -0.00002 2.64129 R2 2.63736 0.00002 0.00002 0.00006 0.00008 2.63744 R3 2.73157 -0.00001 0.00001 0.00004 0.00005 2.73162 R4 2.68614 -0.00001 0.00001 0.00003 0.00003 2.68617 R5 2.72981 -0.00001 0.00002 0.00006 0.00008 2.72989 R6 2.64193 -0.00001 -0.00001 -0.00006 -0.00007 2.64186 R7 2.73008 0.00000 0.00003 0.00002 0.00005 2.73012 R8 2.76583 -0.00011 -0.00006 -0.00041 -0.00047 2.76536 R9 2.71029 -0.00002 0.00000 -0.00006 -0.00006 2.71023 R10 2.32561 -0.00001 0.00000 -0.00004 -0.00004 2.32557 R11 2.91797 -0.00004 0.00000 0.00000 0.00001 2.91797 R12 2.06768 0.00000 0.00002 -0.00001 0.00001 2.06770 R13 2.06080 0.00001 -0.00001 0.00006 0.00005 2.06084 R14 2.90187 -0.00004 0.00008 -0.00022 -0.00014 2.90173 R15 2.89820 -0.00002 0.00003 0.00009 0.00012 2.89833 R16 2.07267 0.00002 -0.00006 0.00005 -0.00001 2.07266 R17 2.07518 0.00000 -0.00001 0.00000 -0.00002 2.07516 R18 2.07057 -0.00001 0.00002 -0.00002 0.00000 2.07057 R19 2.07196 0.00000 0.00002 0.00004 0.00005 2.07201 R20 2.07279 -0.00002 0.00000 -0.00003 -0.00003 2.07276 R21 2.07004 0.00002 -0.00003 -0.00001 -0.00003 2.07001 R22 2.07150 0.00001 0.00000 0.00002 0.00002 2.07152 R23 2.71015 0.00000 0.00004 0.00006 0.00010 2.71024 R24 2.32554 -0.00003 -0.00002 -0.00006 -0.00008 2.32546 R25 2.63770 0.00003 0.00000 -0.00001 -0.00001 2.63768 R26 2.76553 -0.00001 -0.00002 -0.00003 -0.00005 2.76549 R27 2.73149 0.00002 0.00001 0.00004 0.00005 2.73153 R28 2.91792 0.00004 -0.00002 0.00008 0.00006 2.91799 R29 2.06798 -0.00002 0.00000 -0.00003 -0.00003 2.06794 R30 2.06084 0.00001 0.00001 0.00002 0.00003 2.06087 R31 2.90171 0.00001 0.00000 0.00003 0.00003 2.90174 R32 2.89808 0.00000 -0.00002 0.00000 -0.00002 2.89807 R33 2.07250 0.00001 0.00001 0.00003 0.00004 2.07255 R34 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07054 R36 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 R37 2.07263 -0.00002 0.00000 -0.00002 -0.00003 2.07260 R38 2.07153 0.00000 0.00000 0.00000 0.00001 2.07153 R39 2.07018 0.00000 0.00000 -0.00001 -0.00001 2.07017 R40 2.62504 0.00000 0.00000 -0.00002 -0.00002 2.62502 R41 3.33364 0.00000 -0.00001 -0.00004 -0.00005 3.33358 R42 2.67578 0.00000 0.00000 0.00001 0.00001 2.67579 R43 2.05146 0.00000 0.00000 -0.00001 -0.00001 2.05144 R44 3.26441 0.00000 0.00000 0.00001 0.00001 3.26442 R45 2.58926 0.00000 0.00000 0.00000 0.00000 2.58925 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62471 0.00000 -0.00004 -0.00005 -0.00009 2.62462 R49 3.33312 0.00003 0.00005 0.00013 0.00018 3.33331 R50 2.67598 0.00000 0.00002 0.00003 0.00006 2.67604 R51 2.05125 0.00001 0.00000 0.00001 0.00000 2.05125 R52 2.58925 -0.00001 -0.00002 -0.00004 -0.00006 2.58919 R53 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R54 3.26471 0.00001 0.00003 0.00006 0.00009 3.26480 R55 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A1 1.86057 -0.00001 0.00000 -0.00005 -0.00005 1.86053 A2 2.19524 -0.00001 -0.00006 0.00009 0.00003 2.19527 A3 2.22711 0.00002 0.00006 -0.00004 0.00002 2.22712 A4 1.91395 0.00000 0.00002 0.00002 0.00003 1.91398 A5 2.48481 0.00000 -0.00004 0.00003 0.00000 2.48481 A6 1.88443 0.00000 0.00001 -0.00004 -0.00003 1.88440 A7 1.91362 0.00001 0.00000 0.00004 0.00004 1.91366 A8 1.88402 0.00000 -0.00001 -0.00001 -0.00002 1.88400 A9 2.48553 -0.00002 0.00001 -0.00003 -0.00002 2.48551 A10 2.29011 0.00000 -0.00009 -0.00008 -0.00018 2.28994 A11 1.94398 0.00000 0.00000 0.00005 0.00005 1.94402 A12 2.04882 0.00000 0.00007 -0.00003 0.00003 2.04885 A13 1.99366 -0.00006 0.00034 -0.00004 0.00030 1.99396 A14 1.84939 0.00002 0.00010 -0.00011 -0.00001 1.84938 A15 1.91226 0.00001 -0.00002 0.00009 0.00007 1.91233 A16 1.89488 0.00002 -0.00008 -0.00002 -0.00010 1.89478 A17 1.93570 0.00002 -0.00025 0.00010 -0.00014 1.93556 A18 1.87207 -0.00001 -0.00009 -0.00004 -0.00013 1.87194 A19 1.90245 -0.00001 -0.00002 -0.00029 -0.00030 1.90215 A20 1.97692 -0.00001 0.00006 0.00010 0.00016 1.97709 A21 1.85584 0.00001 -0.00003 0.00037 0.00034 1.85617 A22 1.94352 0.00001 -0.00001 -0.00010 -0.00011 1.94342 A23 1.88711 0.00000 0.00010 0.00006 0.00016 1.88727 A24 1.89395 -0.00001 -0.00011 -0.00012 -0.00023 1.89373 A25 1.94157 -0.00003 0.00000 -0.00015 -0.00016 1.94141 A26 1.93275 0.00002 0.00009 0.00001 0.00010 1.93285 A27 1.94692 -0.00001 0.00008 0.00006 0.00014 1.94706 A28 1.87645 0.00001 -0.00001 0.00010 0.00009 1.87654 A29 1.88299 0.00002 -0.00009 0.00004 -0.00005 1.88295 A30 1.88029 0.00000 -0.00009 -0.00004 -0.00013 1.88016 A31 1.94517 0.00002 0.00000 0.00007 0.00007 1.94525 A32 1.95145 -0.00004 0.00004 -0.00013 -0.00009 1.95135 A33 1.92582 0.00001 -0.00015 -0.00002 -0.00018 1.92564 A34 1.88334 0.00001 0.00005 0.00006 0.00011 1.88344 A35 1.87871 0.00000 0.00000 0.00000 0.00000 1.87870 A36 1.87635 0.00001 0.00007 0.00004 0.00011 1.87646 A37 1.82202 0.00001 -0.00002 0.00001 -0.00002 1.82200 A38 2.33421 0.00000 0.00001 0.00006 0.00007 2.33428 A39 2.12690 -0.00001 0.00002 -0.00008 -0.00006 2.12684 A40 1.94410 -0.00001 0.00000 -0.00001 -0.00001 1.94410 A41 2.04887 -0.00005 0.00001 -0.00008 -0.00007 2.04880 A42 2.29018 0.00006 -0.00002 0.00008 0.00007 2.29025 A43 1.86043 -0.00001 0.00001 0.00002 0.00003 1.86046 A44 2.19504 -0.00006 0.00001 -0.00007 -0.00006 2.19498 A45 2.22749 0.00007 -0.00001 0.00002 0.00001 2.22750 A46 1.99354 0.00002 0.00002 0.00011 0.00013 1.99366 A47 1.85062 -0.00002 -0.00002 -0.00029 -0.00031 1.85031 A48 1.91135 0.00000 0.00001 0.00018 0.00018 1.91153 A49 1.89433 -0.00002 -0.00004 -0.00020 -0.00024 1.89409 A50 1.93649 0.00002 0.00003 0.00018 0.00021 1.93670 A51 1.87163 0.00000 0.00001 -0.00002 -0.00001 1.87162 A52 1.90222 -0.00001 -0.00002 0.00002 0.00000 1.90222 A53 1.97738 0.00004 0.00004 0.00020 0.00024 1.97762 A54 1.85557 -0.00001 -0.00001 -0.00004 -0.00004 1.85553 A55 1.94383 -0.00002 0.00000 -0.00005 -0.00005 1.94379 A56 1.88730 0.00001 0.00000 -0.00006 -0.00007 1.88723 A57 1.89346 -0.00001 -0.00001 -0.00008 -0.00010 1.89336 A58 1.94692 0.00000 0.00001 -0.00001 0.00000 1.94692 A59 1.93281 0.00000 0.00001 0.00003 0.00004 1.93285 A60 1.94141 0.00000 -0.00001 -0.00002 -0.00003 1.94138 A61 1.88022 0.00000 0.00000 -0.00001 -0.00001 1.88021 A62 1.88315 0.00000 0.00000 0.00000 0.00000 1.88315 A63 1.87648 0.00000 0.00000 0.00000 0.00000 1.87648 A64 1.94594 0.00000 0.00000 -0.00003 -0.00003 1.94591 A65 1.92569 0.00000 0.00000 0.00000 -0.00001 1.92568 A66 1.95085 0.00001 0.00000 0.00004 0.00004 1.95089 A67 1.87866 0.00000 0.00000 0.00000 0.00000 1.87866 A68 1.88338 0.00000 0.00001 0.00002 0.00003 1.88341 A69 1.87630 0.00000 0.00000 -0.00003 -0.00003 1.87627 A70 2.16426 -0.00003 0.00001 -0.00001 0.00000 2.16426 A71 2.20758 0.00004 -0.00001 -0.00004 -0.00005 2.20753 A72 1.91093 -0.00001 0.00000 0.00001 0.00001 1.91094 A73 1.98464 0.00001 0.00000 0.00000 -0.00001 1.98464 A74 2.12807 0.00000 0.00000 0.00000 0.00000 2.12807 A75 2.17044 0.00000 0.00000 0.00001 0.00000 2.17044 A76 1.60472 0.00001 0.00000 0.00000 0.00001 1.60472 A77 1.95181 0.00000 0.00000 -0.00001 -0.00001 1.95180 A78 2.08751 0.00000 0.00000 0.00001 0.00001 2.08753 A79 2.24385 0.00000 0.00000 0.00000 0.00000 2.24385 A80 1.97267 0.00000 0.00000 -0.00001 -0.00001 1.97266 A81 2.15571 0.00000 0.00000 0.00001 0.00001 2.15572 A82 2.15481 0.00000 0.00000 0.00000 -0.00001 2.15480 A83 2.16500 -0.00002 0.00000 0.00008 0.00008 2.16508 A84 2.20612 0.00003 0.00001 -0.00006 -0.00005 2.20606 A85 1.91136 -0.00001 -0.00001 0.00000 -0.00001 1.91135 A86 1.98440 0.00001 0.00001 0.00002 0.00003 1.98443 A87 2.12792 0.00001 0.00000 0.00007 0.00008 2.12800 A88 2.17077 -0.00001 -0.00002 -0.00009 -0.00011 2.17066 A89 1.97270 0.00000 0.00000 0.00000 0.00000 1.97270 A90 2.15580 0.00000 -0.00001 -0.00003 -0.00004 2.15576 A91 2.15469 0.00001 0.00000 0.00003 0.00004 2.15472 A92 1.95173 0.00001 0.00000 0.00003 0.00002 1.95175 A93 2.24382 0.00000 -0.00001 -0.00003 -0.00004 2.24378 A94 2.08763 0.00000 0.00002 0.00000 0.00002 2.08765 A95 1.60459 0.00000 -0.00001 -0.00004 -0.00005 1.60454 A96 1.82212 0.00000 -0.00001 0.00000 -0.00001 1.82211 A97 2.33449 -0.00001 -0.00001 0.00003 0.00003 2.33452 A98 2.12654 0.00000 0.00002 -0.00003 -0.00001 2.12653 D1 0.01033 0.00000 -0.00011 0.00002 -0.00009 0.01024 D2 -3.13444 0.00000 -0.00038 0.00092 0.00053 -3.13390 D3 -3.10797 0.00000 -0.00008 0.00006 -0.00001 -3.10798 D4 0.03045 0.00000 -0.00035 0.00096 0.00061 0.03106 D5 3.09926 -0.00002 -0.00094 -0.00324 -0.00417 3.09509 D6 -0.01586 0.00000 0.00009 0.00007 0.00016 -0.01570 D7 -0.06619 -0.00003 -0.00097 -0.00328 -0.00425 -0.07044 D8 3.10188 0.00000 0.00006 0.00002 0.00008 3.10195 D9 -0.08897 0.00003 0.00102 0.00127 0.00229 -0.08668 D10 3.00762 0.00005 0.00101 0.00189 0.00290 3.01052 D11 3.08081 0.00003 0.00106 0.00133 0.00239 3.08319 D12 -0.10579 0.00005 0.00105 0.00195 0.00299 -0.10280 D13 3.13580 0.00001 0.00013 0.00090 0.00103 3.13682 D14 -0.00128 0.00001 0.00009 -0.00009 0.00000 -0.00128 D15 -0.00376 0.00001 0.00031 0.00032 0.00062 -0.00313 D16 -3.14083 0.00000 0.00026 -0.00067 -0.00041 -3.14124 D17 -3.12555 -0.00001 0.00017 -0.00154 -0.00137 -3.12692 D18 0.02852 0.00001 -0.00056 -0.00035 -0.00091 0.02761 D19 0.01290 -0.00001 -0.00010 -0.00065 -0.00075 0.01215 D20 -3.11622 0.00001 -0.00083 0.00054 -0.00029 -3.11651 D21 -0.00738 0.00000 -0.00038 0.00017 -0.00022 -0.00760 D22 3.11303 -0.00002 -0.00016 -0.00099 -0.00115 3.11187 D23 3.12717 0.00000 -0.00032 0.00170 0.00139 3.12855 D24 -0.03561 -0.00001 -0.00009 0.00054 0.00045 -0.03516 D25 -0.00798 -0.00001 -0.00003 0.00012 0.00009 -0.00788 D26 3.12576 0.00001 0.00038 -0.00001 0.00037 3.12612 D27 3.14059 -0.00001 -0.00010 -0.00140 -0.00150 3.13910 D28 -0.00886 0.00000 0.00031 -0.00154 -0.00122 -0.01008 D29 -1.77455 0.00003 0.00055 0.00191 0.00246 -1.77209 D30 2.42355 0.00003 0.00039 0.00202 0.00241 2.42597 D31 0.40915 0.00002 0.00046 0.00209 0.00255 0.41169 D32 1.33929 0.00000 -0.00053 -0.00155 -0.00208 1.33720 D33 -0.74580 0.00000 -0.00069 -0.00144 -0.00213 -0.74792 D34 -2.76020 -0.00001 -0.00062 -0.00138 -0.00200 -2.76220 D35 0.01483 0.00000 -0.00004 -0.00012 -0.00016 0.01467 D36 -3.12008 -0.00001 -0.00039 0.00000 -0.00039 -3.12047 D37 -3.10434 0.00002 0.00083 0.00268 0.00352 -3.10082 D38 0.04394 0.00001 0.00049 0.00280 0.00328 0.04722 D39 -3.04255 0.00000 -0.00056 -0.00083 -0.00139 -3.04394 D40 1.06657 -0.00001 -0.00058 -0.00056 -0.00114 1.06543 D41 -1.01199 0.00000 -0.00047 -0.00071 -0.00117 -1.01316 D42 -0.98326 0.00000 -0.00029 -0.00100 -0.00129 -0.98455 D43 3.12585 -0.00001 -0.00031 -0.00073 -0.00103 3.12482 D44 1.04730 0.00000 -0.00019 -0.00088 -0.00107 1.04623 D45 1.06939 0.00001 -0.00059 -0.00101 -0.00160 1.06780 D46 -1.10468 0.00001 -0.00061 -0.00073 -0.00134 -1.10602 D47 3.09995 0.00001 -0.00050 -0.00088 -0.00138 3.09857 D48 -1.10653 0.00000 -0.00103 -0.00097 -0.00200 -1.10853 D49 3.09099 0.00000 -0.00108 -0.00100 -0.00208 3.08891 D50 0.99695 0.00000 -0.00109 -0.00098 -0.00207 0.99488 D51 1.08703 -0.00001 -0.00097 -0.00112 -0.00209 1.08494 D52 -0.99864 -0.00001 -0.00102 -0.00115 -0.00216 -1.00080 D53 -3.09268 -0.00001 -0.00103 -0.00113 -0.00216 -3.09484 D54 -3.11700 0.00000 -0.00104 -0.00128 -0.00232 -3.11932 D55 1.08052 0.00000 -0.00109 -0.00131 -0.00240 1.07812 D56 -1.01352 0.00000 -0.00110 -0.00130 -0.00239 -1.01592 D57 1.12183 -0.00001 -0.00024 -0.00063 -0.00087 1.12096 D58 -0.98771 -0.00001 -0.00033 -0.00066 -0.00099 -0.98870 D59 -3.07510 0.00000 -0.00034 -0.00060 -0.00094 -3.07604 D60 -1.02980 0.00000 -0.00025 -0.00025 -0.00050 -1.03030 D61 -3.13934 0.00001 -0.00035 -0.00028 -0.00062 -3.13996 D62 1.05646 0.00001 -0.00036 -0.00022 -0.00058 1.05588 D63 -3.10487 -0.00001 -0.00031 -0.00019 -0.00050 -3.10537 D64 1.06878 0.00000 -0.00040 -0.00022 -0.00062 1.06816 D65 -1.01861 0.00001 -0.00041 -0.00016 -0.00057 -1.01918 D66 -0.01808 0.00001 -0.00014 0.00078 0.00064 -0.01744 D67 3.11644 0.00000 -0.00001 -0.00070 -0.00071 3.11573 D68 3.11290 -0.00001 0.00048 -0.00023 0.00025 3.11315 D69 -0.03576 -0.00002 0.00061 -0.00171 -0.00111 -0.03687 D70 0.01613 0.00000 0.00032 -0.00060 -0.00028 0.01586 D71 -3.10375 0.00001 0.00010 0.00059 0.00068 -3.10307 D72 -3.11711 0.00001 0.00017 0.00115 0.00132 -3.11579 D73 0.04618 0.00003 -0.00006 0.00234 0.00228 0.04847 D74 -1.33443 0.00004 -0.00014 0.00065 0.00051 -1.33391 D75 0.75075 0.00001 -0.00019 0.00027 0.00008 0.75082 D76 2.76484 0.00000 -0.00019 0.00018 -0.00001 2.76483 D77 1.79841 0.00003 0.00002 -0.00119 -0.00116 1.79725 D78 -2.39960 0.00000 -0.00003 -0.00157 -0.00160 -2.40120 D79 -0.38551 -0.00001 -0.00003 -0.00165 -0.00168 -0.38719 D80 0.05812 0.00003 0.00011 0.00272 0.00283 0.06095 D81 -3.04951 0.00005 0.00015 0.00408 0.00423 -3.04528 D82 -3.10911 0.00001 0.00038 0.00132 0.00170 -3.10741 D83 0.06644 0.00003 0.00042 0.00268 0.00310 0.06954 D84 3.04728 -0.00002 -0.00002 -0.00012 -0.00013 3.04715 D85 -1.06128 -0.00002 0.00000 -0.00002 -0.00002 -1.06130 D86 1.01676 -0.00002 0.00000 -0.00003 -0.00003 1.01673 D87 0.98689 0.00001 0.00003 0.00032 0.00034 0.98724 D88 -3.12167 0.00001 0.00004 0.00042 0.00045 -3.12122 D89 -1.04363 0.00001 0.00004 0.00040 0.00045 -1.04319 D90 -1.06535 0.00001 0.00003 0.00035 0.00038 -1.06496 D91 1.10928 0.00001 0.00004 0.00045 0.00049 1.10977 D92 -3.09587 0.00001 0.00004 0.00044 0.00048 -3.09539 D93 -0.99300 0.00001 0.00021 -0.00009 0.00012 -0.99289 D94 -3.08699 0.00001 0.00021 -0.00010 0.00010 -3.08689 D95 1.11056 0.00001 0.00021 -0.00011 0.00010 1.11066 D96 3.09599 -0.00002 0.00018 -0.00033 -0.00015 3.09583 D97 1.00200 -0.00002 0.00017 -0.00034 -0.00017 1.00183 D98 -1.08363 -0.00002 0.00017 -0.00035 -0.00018 -1.08381 D99 1.01713 0.00000 0.00019 -0.00016 0.00003 1.01716 D100 -1.07686 0.00000 0.00019 -0.00017 0.00001 -1.07684 D101 3.12070 0.00000 0.00019 -0.00018 0.00001 3.12070 D102 -1.12532 0.00000 0.00008 0.00021 0.00029 -1.12503 D103 3.07124 0.00000 0.00008 0.00024 0.00032 3.07156 D104 0.98440 0.00000 0.00009 0.00024 0.00033 0.98473 D105 1.02657 0.00000 0.00008 0.00035 0.00043 1.02701 D106 -1.06005 0.00001 0.00008 0.00038 0.00046 -1.05959 D107 3.13630 0.00001 0.00009 0.00039 0.00047 3.13677 D108 3.10175 -0.00001 0.00007 0.00019 0.00027 3.10202 D109 1.01513 0.00000 0.00007 0.00022 0.00029 1.01543 D110 -1.07171 0.00000 0.00008 0.00023 0.00031 -1.07140 D111 -3.11397 0.00001 0.00007 0.00069 0.00077 -3.11320 D112 0.01882 0.00001 -0.00001 0.00041 0.00041 0.01923 D113 -0.00134 -0.00001 0.00004 -0.00047 -0.00042 -0.00176 D114 3.13145 -0.00001 -0.00004 -0.00075 -0.00079 3.13066 D115 3.11094 -0.00002 -0.00006 -0.00091 -0.00097 3.10997 D116 -0.00079 0.00000 -0.00003 0.00029 0.00026 -0.00053 D117 0.00352 0.00001 -0.00004 0.00045 0.00042 0.00394 D118 -3.13850 0.00000 -0.00005 0.00028 0.00022 -3.13828 D119 -3.12903 0.00001 0.00005 0.00074 0.00079 -3.12823 D120 0.01214 0.00001 0.00003 0.00057 0.00060 0.01273 D121 0.00278 0.00000 0.00001 -0.00004 -0.00003 0.00275 D122 3.14053 0.00000 0.00004 -0.00015 -0.00011 3.14042 D123 -0.00405 -0.00001 0.00001 -0.00022 -0.00021 -0.00426 D124 3.13797 0.00000 0.00003 -0.00004 -0.00001 3.13796 D125 -3.14137 0.00000 -0.00002 -0.00010 -0.00012 -3.14149 D126 0.00065 0.00000 0.00000 0.00008 0.00008 0.00073 D127 3.10649 0.00001 0.00005 0.00004 0.00010 3.10659 D128 -0.02047 0.00000 0.00002 0.00005 0.00007 -0.02040 D129 0.00333 -0.00001 0.00006 -0.00048 -0.00042 0.00291 D130 -3.12364 -0.00002 0.00003 -0.00047 -0.00044 -3.12408 D131 -3.10281 -0.00001 -0.00011 0.00015 0.00004 -3.10277 D132 -0.00077 0.00001 -0.00012 0.00069 0.00057 -0.00020 D133 -0.00499 0.00000 0.00004 -0.00007 -0.00003 -0.00502 D134 3.13691 0.00001 0.00001 0.00020 0.00021 3.13712 D135 3.12155 0.00001 0.00008 -0.00008 0.00000 3.12155 D136 -0.01973 0.00002 0.00005 0.00019 0.00023 -0.01949 D137 0.00427 0.00001 -0.00013 0.00061 0.00048 0.00475 D138 3.14075 0.00001 -0.00008 0.00009 0.00001 3.14077 D139 -3.13763 0.00000 -0.00010 0.00034 0.00024 -3.13739 D140 -0.00115 0.00000 -0.00004 -0.00018 -0.00022 -0.00137 D141 -0.00200 -0.00001 0.00014 -0.00075 -0.00061 -0.00261 D142 -3.13900 -0.00001 0.00009 -0.00028 -0.00019 -3.13919 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.016806 0.001800 NO RMS Displacement 0.003428 0.001200 NO Predicted change in Energy=-8.918022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718542 0.390617 -0.141401 2 6 0 -0.357268 0.603587 0.093476 3 6 0 0.355412 -0.612889 -0.087693 4 7 0 -1.862056 -0.961425 -0.456498 5 8 0 -0.498038 -2.832607 -0.724430 6 6 0 -3.052044 -1.763326 -0.743412 7 6 0 -3.527144 -2.637841 0.437192 8 1 0 -2.779223 -2.419609 -1.575330 9 1 0 -3.854652 -1.113463 -1.093843 10 6 0 -4.687107 -3.526547 -0.034543 11 1 0 -5.554952 -2.923072 -0.332110 12 1 0 -5.012115 -4.198616 0.767485 13 1 0 -4.397490 -4.145573 -0.891958 14 6 0 -3.916439 -1.823008 1.676878 15 1 0 -2.683524 -3.288075 0.698880 16 1 0 -4.782697 -1.180065 1.478595 17 1 0 -3.094464 -1.184832 2.018914 18 1 0 -4.181332 -2.491495 2.504289 19 6 0 0.594610 1.628008 0.455897 20 7 0 1.860708 0.954272 0.455923 21 6 0 1.717715 -0.398059 0.141251 22 8 0 0.494012 2.821659 0.737690 23 6 0 3.048465 1.753304 0.759919 24 6 0 3.523627 2.650267 -0.403706 25 1 0 2.773403 2.394353 1.603073 26 1 0 3.851065 1.098170 1.100452 27 6 0 4.683836 3.529547 0.084814 28 1 0 4.394934 4.130501 0.955213 29 1 0 5.007484 4.218222 -0.703536 30 1 0 5.552354 2.920412 0.368565 31 6 0 3.911556 1.860201 -1.659576 32 1 0 2.679896 3.305498 -0.651982 33 1 0 4.779906 1.215690 -1.476584 34 1 0 4.172065 2.544932 -2.475020 35 1 0 3.089890 1.226678 -2.011148 36 6 0 2.752781 -1.405513 0.086114 37 6 0 2.530888 -2.728295 -0.275299 38 16 0 4.452940 -1.186425 0.502476 39 6 0 4.805548 -2.847424 0.184908 40 6 0 3.692526 -3.536104 -0.220405 41 1 0 1.547336 -3.088190 -0.560917 42 1 0 3.700819 -4.590739 -0.472345 43 6 0 -2.752586 1.399508 -0.092496 44 6 0 -2.537380 2.715446 0.296092 45 6 0 -3.694764 3.527870 0.220204 46 1 0 -1.560444 3.068505 0.611055 47 6 0 -4.797108 2.849673 -0.229437 48 1 0 -3.707734 4.578182 0.489433 49 16 0 -4.439849 1.192674 -0.563390 50 1 0 -5.801972 3.221125 -0.381365 51 6 0 -0.596907 -1.636906 -0.450586 52 1 0 5.815593 -3.213577 0.313631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315076 0.1080896 0.0776144 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.4289305868 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000054 -0.000154 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1909.13172183 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031269 -0.000014013 -0.000139362 2 6 -0.000041489 0.000036237 0.000004574 3 6 0.000022694 -0.000002828 -0.000027076 4 7 0.000000876 0.000027049 0.000034453 5 8 -0.000017736 -0.000005906 0.000017282 6 6 0.000038834 -0.000050389 0.000034458 7 6 0.000004058 0.000062180 -0.000022355 8 1 0.000007910 -0.000009655 -0.000009559 9 1 -0.000014158 0.000009670 0.000004428 10 6 0.000014734 -0.000046977 0.000009763 11 1 -0.000002184 0.000012759 -0.000011920 12 1 0.000006407 0.000010499 0.000004461 13 1 -0.000018284 0.000007580 -0.000015149 14 6 0.000047580 -0.000030745 0.000066176 15 1 -0.000020918 -0.000003682 0.000012348 16 1 -0.000015401 -0.000002148 -0.000008643 17 1 -0.000027266 0.000021016 -0.000004436 18 1 -0.000006792 0.000008248 -0.000018221 19 6 -0.000016074 -0.000044144 0.000031167 20 7 0.000012804 -0.000006257 -0.000023089 21 6 0.000002855 0.000001794 -0.000007176 22 8 0.000014621 0.000017697 -0.000004497 23 6 0.000000325 0.000005546 0.000007469 24 6 -0.000001550 0.000007119 0.000000070 25 1 -0.000001095 -0.000001839 0.000002214 26 1 0.000003339 0.000010507 0.000006700 27 6 -0.000001546 0.000003641 0.000002642 28 1 0.000001033 -0.000000314 0.000001485 29 1 0.000000336 -0.000002859 0.000001128 30 1 -0.000001401 -0.000001153 -0.000001126 31 6 -0.000000297 -0.000004611 -0.000000109 32 1 0.000000677 0.000000037 -0.000002987 33 1 -0.000004794 -0.000006424 -0.000002035 34 1 -0.000000545 -0.000003168 -0.000001149 35 1 -0.000000131 -0.000002373 0.000001650 36 6 0.000002325 -0.000016196 0.000007752 37 6 -0.000001036 0.000019745 0.000038901 38 16 0.000006699 0.000007785 -0.000007877 39 6 -0.000001536 -0.000008117 -0.000001713 40 6 -0.000001276 -0.000002996 -0.000016899 41 1 -0.000000391 -0.000001370 -0.000012654 42 1 -0.000000419 0.000000339 0.000003137 43 6 -0.000017185 -0.000063496 0.000061470 44 6 0.000000472 0.000043988 0.000055655 45 6 -0.000010804 0.000003200 -0.000009023 46 1 -0.000006961 -0.000004679 -0.000031257 47 6 0.000005104 -0.000026415 -0.000039844 48 1 -0.000005490 0.000003707 0.000017011 49 16 0.000007765 0.000024698 -0.000008751 50 1 0.000001516 -0.000002813 0.000007052 51 6 0.000001987 0.000020316 -0.000007093 52 1 0.000000542 0.000000212 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139362 RMS 0.000022316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098570 RMS 0.000013064 Search for a local minimum. Step number 11 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 DE= -1.02D-06 DEPred=-8.92D-07 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.4270D+00 4.8202D-02 Trust test= 1.14D+00 RLast= 1.61D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00181 0.00238 0.00247 0.00294 0.00298 Eigenvalues --- 0.00314 0.00330 0.00566 0.01003 0.01059 Eigenvalues --- 0.01309 0.01392 0.01450 0.01502 0.01560 Eigenvalues --- 0.01602 0.01627 0.01661 0.01696 0.01762 Eigenvalues --- 0.01815 0.01833 0.02018 0.02027 0.02088 Eigenvalues --- 0.02103 0.02113 0.02131 0.02261 0.02265 Eigenvalues --- 0.02349 0.02518 0.03426 0.03537 0.03823 Eigenvalues --- 0.04496 0.04543 0.04940 0.05008 0.05025 Eigenvalues --- 0.05074 0.05360 0.05379 0.05395 0.05404 Eigenvalues --- 0.05413 0.05493 0.05494 0.05522 0.05544 Eigenvalues --- 0.05606 0.09800 0.09967 0.13015 0.13214 Eigenvalues --- 0.15670 0.15970 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16015 0.16093 0.16282 0.16689 0.17019 Eigenvalues --- 0.17267 0.17373 0.22130 0.22135 0.22320 Eigenvalues --- 0.23782 0.23797 0.24345 0.24915 0.24962 Eigenvalues --- 0.24981 0.24994 0.24996 0.24999 0.25020 Eigenvalues --- 0.25334 0.25538 0.27011 0.28474 0.28608 Eigenvalues --- 0.28642 0.28811 0.28931 0.29110 0.29810 Eigenvalues --- 0.30486 0.31914 0.32013 0.33604 0.33893 Eigenvalues --- 0.34048 0.34068 0.34078 0.34083 0.34097 Eigenvalues --- 0.34102 0.34143 0.34169 0.34182 0.34192 Eigenvalues --- 0.34273 0.34293 0.34408 0.34484 0.34735 Eigenvalues --- 0.34794 0.34933 0.35333 0.35466 0.35476 Eigenvalues --- 0.35480 0.35746 0.35755 0.36547 0.36784 Eigenvalues --- 0.37270 0.37949 0.38645 0.38877 0.40339 Eigenvalues --- 0.40723 0.41763 0.41828 0.43542 0.44284 Eigenvalues --- 0.44490 0.45132 0.45213 0.46038 0.49447 Eigenvalues --- 0.49651 0.72120 0.76780 0.91281 0.91501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.43614198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16639 -0.01169 -0.15543 -0.06131 0.06204 Iteration 1 RMS(Cart)= 0.00235537 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64129 0.00001 0.00004 -0.00004 -0.00001 2.64128 R2 2.63744 0.00001 0.00003 0.00002 0.00005 2.63749 R3 2.73162 -0.00004 0.00005 -0.00012 -0.00007 2.73154 R4 2.68617 -0.00002 0.00003 -0.00006 -0.00003 2.68614 R5 2.72989 -0.00003 0.00005 -0.00005 0.00001 2.72990 R6 2.64186 -0.00001 -0.00004 -0.00002 -0.00006 2.64180 R7 2.73012 -0.00001 0.00000 0.00002 0.00002 2.73014 R8 2.76536 0.00003 -0.00018 0.00004 -0.00014 2.76522 R9 2.71023 0.00001 -0.00004 0.00005 0.00001 2.71025 R10 2.32557 0.00001 -0.00002 0.00000 -0.00001 2.32555 R11 2.91797 -0.00004 -0.00003 0.00004 0.00001 2.91799 R12 2.06770 0.00000 0.00001 -0.00001 0.00000 2.06770 R13 2.06084 0.00000 0.00001 0.00001 0.00002 2.06087 R14 2.90173 0.00001 -0.00004 -0.00001 -0.00004 2.90169 R15 2.89833 -0.00003 0.00003 0.00002 0.00005 2.89838 R16 2.07266 0.00002 -0.00001 0.00002 0.00001 2.07267 R17 2.07516 0.00000 -0.00001 0.00000 -0.00001 2.07515 R18 2.07057 -0.00001 0.00000 -0.00001 -0.00001 2.07056 R19 2.07201 -0.00001 0.00002 -0.00001 0.00001 2.07203 R20 2.07276 -0.00002 -0.00001 -0.00002 -0.00003 2.07273 R21 2.07001 0.00003 -0.00001 0.00004 0.00003 2.07003 R22 2.07152 0.00001 0.00001 0.00000 0.00001 2.07153 R23 2.71024 -0.00001 0.00002 0.00003 0.00005 2.71030 R24 2.32546 0.00002 -0.00002 -0.00001 -0.00003 2.32543 R25 2.63768 0.00000 -0.00002 0.00000 -0.00002 2.63766 R26 2.76549 0.00000 -0.00001 -0.00002 -0.00002 2.76546 R27 2.73153 0.00000 0.00001 0.00001 0.00001 2.73154 R28 2.91799 -0.00001 0.00000 -0.00002 -0.00002 2.91797 R29 2.06794 0.00000 0.00000 -0.00002 -0.00002 2.06793 R30 2.06087 -0.00001 0.00000 -0.00001 -0.00001 2.06086 R31 2.90174 0.00000 0.00001 0.00000 0.00002 2.90176 R32 2.89807 0.00001 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0.00000 0.00011 0.00059 0.00069 -3.12754 D120 0.01273 0.00001 0.00010 0.00061 0.00071 0.01345 D121 0.00275 0.00000 -0.00005 0.00015 0.00010 0.00285 D122 3.14042 0.00000 -0.00004 0.00005 0.00002 3.14044 D123 -0.00426 0.00000 0.00001 -0.00005 -0.00004 -0.00430 D124 3.13796 0.00000 0.00002 -0.00008 -0.00006 3.13790 D125 -3.14149 0.00000 0.00000 0.00006 0.00005 -3.14144 D126 0.00073 0.00000 0.00000 0.00003 0.00003 0.00076 D127 3.10659 0.00001 0.00015 0.00049 0.00064 3.10724 D128 -0.02040 0.00000 -0.00002 -0.00005 -0.00007 -0.02047 D129 0.00291 0.00000 -0.00005 0.00035 0.00030 0.00321 D130 -3.12408 -0.00001 -0.00022 -0.00020 -0.00042 -3.12450 D131 -3.10277 -0.00002 -0.00014 -0.00074 -0.00088 -3.10364 D132 -0.00020 -0.00001 0.00007 -0.00059 -0.00052 -0.00072 D133 -0.00502 0.00001 0.00000 0.00017 0.00017 -0.00485 D134 3.13712 0.00000 0.00002 0.00001 0.00002 3.13714 D135 3.12155 0.00002 0.00017 0.00074 0.00091 3.12246 D136 -0.01949 0.00002 0.00019 0.00057 0.00076 -0.01874 D137 0.00475 -0.00001 0.00006 -0.00063 -0.00057 0.00417 D138 3.14077 0.00000 -0.00004 -0.00002 -0.00006 3.14071 D139 -3.13739 -0.00001 0.00004 -0.00046 -0.00042 -3.13781 D140 -0.00137 0.00000 -0.00006 0.00015 0.00009 -0.00128 D141 -0.00261 0.00001 -0.00008 0.00070 0.00063 -0.00198 D142 -3.13919 0.00000 0.00002 0.00015 0.00017 -3.13902 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013151 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-4.885354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718812 0.390226 -0.142432 2 6 0 -0.357637 0.603715 0.092524 3 6 0 0.355554 -0.612368 -0.089152 4 7 0 -1.861680 -0.961604 -0.458849 5 8 0 -0.496644 -2.831900 -0.728078 6 6 0 -3.051571 -1.764214 -0.743806 7 6 0 -3.525362 -2.637554 0.438201 8 1 0 -2.779426 -2.421302 -1.575308 9 1 0 -3.854743 -1.114988 -1.094164 10 6 0 -4.685811 -3.526746 -0.031347 11 1 0 -5.554123 -2.923482 -0.327961 12 1 0 -5.009583 -4.198462 0.771468 13 1 0 -4.397331 -4.146196 -0.888847 14 6 0 -3.913337 -1.821484 1.677520 15 1 0 -2.681430 -3.287463 0.699718 16 1 0 -4.779846 -1.178778 1.479660 17 1 0 -3.090947 -1.182950 2.017929 18 1 0 -4.177200 -2.489166 2.505917 19 6 0 0.593744 1.628322 0.455736 20 7 0 1.860049 0.954915 0.456301 21 6 0 1.717611 -0.397275 0.140822 22 8 0 0.492684 2.821970 0.737315 23 6 0 3.047562 1.754452 0.759861 24 6 0 3.523484 2.649708 -0.404754 25 1 0 2.771875 2.396685 1.601897 26 1 0 3.850024 1.099913 1.101841 27 6 0 4.682864 3.530254 0.083482 28 1 0 4.392812 4.132615 0.952523 29 1 0 5.007113 4.217667 -0.705719 30 1 0 5.551289 2.921918 0.369229 31 6 0 3.913058 1.857681 -1.658881 32 1 0 2.679734 3.304197 -0.654960 33 1 0 4.781222 1.213525 -1.473734 34 1 0 4.174560 2.541133 -2.475079 35 1 0 3.091901 1.223530 -2.010511 36 6 0 2.752996 -1.404416 0.085764 37 6 0 2.532168 -2.726472 -0.278881 38 16 0 4.451990 -1.185983 0.507100 39 6 0 4.805560 -2.846377 0.187378 40 6 0 3.693699 -3.534333 -0.222331 41 1 0 1.549305 -3.085983 -0.567307 42 1 0 3.702756 -4.588478 -0.476288 43 6 0 -2.753192 1.398709 -0.093399 44 6 0 -2.537954 2.715226 0.293166 45 6 0 -3.695956 3.526901 0.218646 46 1 0 -1.560729 3.069113 0.606358 47 6 0 -4.798858 2.847474 -0.227740 48 1 0 -3.708942 4.577531 0.486626 49 16 0 -4.441214 1.190426 -0.561110 50 1 0 -5.804265 3.218145 -0.377982 51 6 0 -0.596246 -1.636566 -0.452934 52 1 0 5.815273 -3.212721 0.318143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315915 0.1080882 0.0776286 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.5716866982 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000001 -0.000111 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1909.13172236 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026803 -0.000003185 -0.000060931 2 6 -0.000041559 0.000032829 -0.000003914 3 6 0.000032383 -0.000015191 -0.000040337 4 7 -0.000022385 0.000032719 -0.000068117 5 8 -0.000000637 -0.000016759 -0.000019356 6 6 0.000085015 -0.000052439 0.000055792 7 6 0.000002395 0.000061577 -0.000039394 8 1 -0.000011609 0.000000862 -0.000018378 9 1 -0.000018070 0.000013835 0.000014831 10 6 0.000015085 -0.000049052 0.000019009 11 1 0.000002363 0.000004264 -0.000004920 12 1 0.000007386 0.000014447 -0.000003322 13 1 -0.000015292 0.000010611 -0.000015944 14 6 0.000023833 -0.000043319 0.000056952 15 1 -0.000026111 -0.000007677 0.000019005 16 1 -0.000015712 -0.000006565 -0.000005721 17 1 -0.000014028 0.000016649 -0.000010180 18 1 -0.000009349 0.000007849 -0.000014992 19 6 -0.000029937 -0.000065987 0.000060002 20 7 0.000031327 0.000003944 -0.000038866 21 6 -0.000013500 -0.000002060 0.000024627 22 8 0.000001135 0.000036516 -0.000019630 23 6 -0.000009898 0.000002804 0.000007746 24 6 -0.000002006 0.000005307 -0.000003506 25 1 0.000003931 -0.000006296 0.000005340 26 1 -0.000003307 0.000001181 0.000000268 27 6 0.000001075 0.000003636 0.000003351 28 1 0.000001057 -0.000000253 0.000001835 29 1 -0.000001002 -0.000002366 0.000001991 30 1 0.000000078 -0.000000632 -0.000001524 31 6 0.000001058 -0.000000365 0.000005964 32 1 0.000000963 0.000002429 -0.000000732 33 1 0.000000966 0.000000888 -0.000001356 34 1 0.000000220 -0.000001734 0.000000880 35 1 -0.000001643 -0.000001355 0.000001299 36 6 0.000004815 -0.000006065 0.000014790 37 6 -0.000000244 0.000004492 0.000005173 38 16 0.000006427 0.000002364 -0.000024222 39 6 -0.000002255 -0.000006792 0.000003763 40 6 -0.000003558 0.000001043 -0.000008046 41 1 -0.000001028 0.000000340 -0.000005112 42 1 -0.000000099 0.000000276 0.000002324 43 6 0.000002739 -0.000070187 0.000083508 44 6 0.000016450 0.000056906 0.000018084 45 6 -0.000015586 -0.000008618 -0.000027051 46 1 -0.000001346 -0.000009439 -0.000021950 47 6 0.000007720 -0.000015492 0.000013181 48 1 0.000000194 0.000001480 0.000009216 49 16 -0.000001776 0.000041450 -0.000054131 50 1 0.000000471 0.000000661 0.000013985 51 6 -0.000013766 0.000029581 0.000066875 52 1 -0.000000187 0.000000886 0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085015 RMS 0.000024337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076245 RMS 0.000012730 Search for a local minimum. Step number 12 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 DE= -5.28D-07 DEPred=-4.89D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.29D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00161 0.00237 0.00252 0.00289 0.00299 Eigenvalues --- 0.00325 0.00331 0.00465 0.01016 0.01066 Eigenvalues --- 0.01292 0.01386 0.01464 0.01492 0.01559 Eigenvalues --- 0.01605 0.01639 0.01681 0.01721 0.01800 Eigenvalues --- 0.01804 0.01910 0.02012 0.02020 0.02085 Eigenvalues --- 0.02106 0.02123 0.02144 0.02262 0.02272 Eigenvalues --- 0.02459 0.02564 0.03459 0.03552 0.03984 Eigenvalues --- 0.04521 0.04616 0.04934 0.05008 0.05039 Eigenvalues --- 0.05115 0.05359 0.05368 0.05395 0.05403 Eigenvalues --- 0.05462 0.05493 0.05494 0.05523 0.05543 Eigenvalues --- 0.05654 0.09800 0.10053 0.13098 0.13210 Eigenvalues --- 0.15678 0.15987 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16012 Eigenvalues --- 0.16029 0.16128 0.16223 0.16678 0.16981 Eigenvalues --- 0.17200 0.17383 0.22130 0.22137 0.22305 Eigenvalues --- 0.23413 0.23791 0.24142 0.24888 0.24963 Eigenvalues --- 0.24985 0.24994 0.24996 0.25004 0.25018 Eigenvalues --- 0.25163 0.25515 0.27869 0.28475 0.28609 Eigenvalues --- 0.28645 0.28843 0.28933 0.29109 0.29769 Eigenvalues --- 0.29906 0.31961 0.32019 0.33593 0.33893 Eigenvalues --- 0.34048 0.34066 0.34079 0.34083 0.34097 Eigenvalues --- 0.34102 0.34132 0.34168 0.34180 0.34188 Eigenvalues --- 0.34274 0.34294 0.34425 0.34474 0.34637 Eigenvalues --- 0.34811 0.34867 0.35333 0.35465 0.35476 Eigenvalues --- 0.35478 0.35746 0.35754 0.36544 0.37048 Eigenvalues --- 0.37488 0.37908 0.38732 0.38888 0.40420 Eigenvalues --- 0.40796 0.41763 0.41909 0.43558 0.44335 Eigenvalues --- 0.44445 0.45155 0.45216 0.46436 0.49446 Eigenvalues --- 0.49702 0.71988 0.76458 0.91310 0.91662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.11161604D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04760 0.15688 -0.26264 -0.00872 0.06688 Iteration 1 RMS(Cart)= 0.00150601 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64128 0.00004 0.00001 0.00008 0.00009 2.64137 R2 2.63749 0.00001 0.00001 0.00002 0.00003 2.63752 R3 2.73154 0.00000 -0.00001 -0.00002 -0.00003 2.73151 R4 2.68614 0.00000 0.00000 0.00000 0.00000 2.68614 R5 2.72990 -0.00002 0.00000 -0.00001 -0.00001 2.72989 R6 2.64180 0.00001 0.00000 -0.00003 -0.00002 2.64178 R7 2.73014 -0.00002 0.00001 -0.00005 -0.00004 2.73010 R8 2.76522 0.00005 -0.00008 0.00013 0.00004 2.76526 R9 2.71025 0.00000 -0.00002 0.00002 0.00000 2.71025 R10 2.32555 0.00001 0.00000 0.00000 0.00000 2.32555 R11 2.91799 -0.00002 -0.00001 -0.00002 -0.00003 2.91796 R12 2.06770 -0.00001 0.00000 -0.00002 -0.00003 2.06767 R13 2.06087 0.00000 0.00002 0.00000 0.00001 2.06088 R14 2.90169 0.00002 -0.00004 0.00010 0.00006 2.90174 R15 2.89838 -0.00004 0.00000 -0.00008 -0.00008 2.89830 R16 2.07267 0.00002 0.00001 0.00003 0.00004 2.07271 R17 2.07515 0.00000 0.00000 0.00000 0.00000 2.07515 R18 2.07056 -0.00001 -0.00001 0.00000 -0.00001 2.07055 R19 2.07203 -0.00001 0.00000 -0.00003 -0.00002 2.07200 R20 2.07273 -0.00002 -0.00002 -0.00004 -0.00005 2.07268 R21 2.07003 0.00002 0.00001 0.00004 0.00006 2.07009 R22 2.07153 0.00000 0.00001 0.00000 0.00001 2.07154 R23 2.71030 -0.00003 0.00000 -0.00003 -0.00003 2.71026 R24 2.32543 0.00004 -0.00001 0.00003 0.00002 2.32546 R25 2.63766 0.00000 -0.00001 -0.00001 -0.00002 2.63764 R26 2.76546 0.00001 0.00000 0.00000 -0.00001 2.76546 R27 2.73154 0.00000 0.00001 -0.00001 0.00000 2.73155 R28 2.91797 0.00001 0.00002 -0.00002 0.00001 2.91797 R29 2.06793 -0.00001 -0.00001 -0.00002 -0.00002 2.06790 R30 2.06086 0.00000 0.00001 -0.00001 0.00000 2.06086 R31 2.90176 0.00000 0.00001 0.00000 0.00000 2.90176 R32 2.89807 0.00000 0.00000 0.00001 0.00001 2.89808 R33 2.07257 0.00000 0.00000 0.00002 0.00002 2.07259 R34 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R36 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 R37 2.07261 0.00000 -0.00001 0.00001 0.00000 2.07262 R38 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R39 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R40 2.62499 -0.00001 0.00000 -0.00002 -0.00002 2.62497 R41 3.33354 0.00000 -0.00001 -0.00002 -0.00002 3.33352 R42 2.67581 0.00000 0.00000 0.00001 0.00001 2.67582 R43 2.05143 0.00000 0.00000 -0.00001 -0.00001 2.05142 R44 3.26444 0.00000 0.00000 0.00002 0.00002 3.26446 R45 2.58926 0.00000 0.00000 0.00000 0.00000 2.58925 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62459 0.00005 0.00000 0.00006 0.00006 2.62465 R49 3.33340 -0.00001 0.00003 -0.00002 0.00001 3.33341 R50 2.67604 -0.00001 0.00000 -0.00001 -0.00001 2.67603 R51 2.05128 0.00000 0.00001 0.00001 0.00002 2.05130 R52 2.58918 0.00001 0.00000 0.00001 0.00000 2.58918 R53 2.04912 0.00000 0.00000 0.00000 0.00000 2.04911 R54 3.26483 -0.00002 0.00000 -0.00004 -0.00004 3.26479 R55 2.04476 0.00000 0.00000 0.00000 0.00001 2.04477 A1 1.86057 -0.00001 -0.00001 0.00000 -0.00001 1.86056 A2 2.19522 0.00000 0.00002 0.00005 0.00007 2.19529 A3 2.22710 0.00002 -0.00001 -0.00007 -0.00009 2.22701 A4 1.91396 0.00000 0.00000 -0.00004 -0.00003 1.91392 A5 2.48482 0.00001 0.00001 0.00007 0.00008 2.48490 A6 1.88441 -0.00001 -0.00001 -0.00004 -0.00005 1.88437 A7 1.91366 0.00000 0.00000 0.00002 0.00003 1.91369 A8 1.88403 0.00001 -0.00001 0.00005 0.00004 1.88407 A9 2.48549 -0.00001 0.00000 -0.00007 -0.00007 2.48542 A10 2.28981 0.00005 -0.00003 0.00008 0.00005 2.28986 A11 1.94397 0.00000 0.00001 0.00000 0.00000 1.94397 A12 2.04895 -0.00006 0.00000 -0.00009 -0.00008 2.04887 A13 1.99397 -0.00008 -0.00004 -0.00015 -0.00020 1.99378 A14 1.84952 0.00002 0.00000 -0.00006 -0.00006 1.84946 A15 1.91230 0.00001 -0.00001 0.00005 0.00004 1.91234 A16 1.89482 0.00000 0.00000 -0.00012 -0.00012 1.89470 A17 1.93547 0.00005 0.00005 0.00024 0.00029 1.93576 A18 1.87187 -0.00001 0.00000 0.00004 0.00004 1.87190 A19 1.90216 0.00001 -0.00004 0.00015 0.00011 1.90227 A20 1.97710 0.00000 0.00002 0.00007 0.00009 1.97718 A21 1.85622 -0.00001 0.00005 -0.00027 -0.00023 1.85599 A22 1.94339 0.00000 -0.00001 0.00009 0.00008 1.94347 A23 1.88733 0.00000 0.00001 -0.00003 -0.00002 1.88732 A24 1.89363 0.00001 -0.00003 -0.00003 -0.00006 1.89357 A25 1.94127 0.00000 -0.00005 -0.00002 -0.00007 1.94120 A26 1.93293 0.00000 0.00001 0.00004 0.00006 1.93299 A27 1.94708 -0.00002 -0.00001 -0.00007 -0.00008 1.94700 A28 1.87658 0.00000 0.00002 -0.00004 -0.00002 1.87656 A29 1.88300 0.00002 0.00003 0.00005 0.00008 1.88309 A30 1.88012 0.00001 0.00000 0.00004 0.00003 1.88015 A31 1.94534 0.00000 0.00004 0.00003 0.00007 1.94541 A32 1.95126 0.00000 -0.00006 0.00001 -0.00005 1.95121 A33 1.92563 0.00002 0.00001 0.00004 0.00005 1.92568 A34 1.88346 0.00000 0.00001 -0.00003 -0.00002 1.88344 A35 1.87870 0.00000 0.00000 0.00002 0.00002 1.87872 A36 1.87645 -0.00001 0.00000 -0.00007 -0.00008 1.87638 A37 1.82198 0.00001 0.00001 0.00003 0.00004 1.82202 A38 2.33427 0.00000 0.00001 0.00001 0.00002 2.33429 A39 2.12687 -0.00001 -0.00002 -0.00004 -0.00006 2.12681 A40 1.94407 0.00000 0.00000 -0.00001 -0.00001 1.94407 A41 2.04881 -0.00001 -0.00001 -0.00002 -0.00003 2.04877 A42 2.29025 0.00001 0.00000 0.00002 0.00003 2.29028 A43 1.86049 -0.00001 0.00000 0.00000 -0.00001 1.86049 A44 2.19496 0.00002 0.00002 0.00000 0.00002 2.19498 A45 2.22749 -0.00001 -0.00003 0.00001 -0.00002 2.22747 A46 1.99371 -0.00001 0.00002 -0.00002 0.00000 1.99371 A47 1.85025 0.00000 -0.00005 -0.00006 -0.00011 1.85014 A48 1.91159 0.00001 0.00002 0.00007 0.00009 1.91168 A49 1.89414 0.00000 -0.00005 0.00005 0.00000 1.89414 A50 1.93660 0.00000 0.00005 -0.00006 -0.00001 1.93659 A51 1.87164 0.00000 0.00000 0.00003 0.00003 1.87167 A52 1.90220 0.00000 0.00001 0.00000 0.00001 1.90221 A53 1.97757 0.00000 0.00004 -0.00006 -0.00002 1.97755 A54 1.85556 0.00000 -0.00001 0.00003 0.00002 1.85558 A55 1.94376 0.00000 -0.00001 0.00000 -0.00001 1.94374 A56 1.88724 0.00000 -0.00001 -0.00001 -0.00002 1.88722 A57 1.89342 0.00000 -0.00002 0.00004 0.00002 1.89345 A58 1.94691 0.00000 0.00000 -0.00001 -0.00001 1.94691 A59 1.93284 0.00000 0.00001 -0.00001 0.00000 1.93284 A60 1.94138 0.00000 0.00000 0.00000 0.00000 1.94138 A61 1.88022 0.00000 0.00000 0.00001 0.00001 1.88023 A62 1.88315 0.00000 0.00000 0.00000 0.00000 1.88315 A63 1.87649 0.00000 0.00000 0.00000 0.00000 1.87649 A64 1.94588 0.00000 0.00000 -0.00004 -0.00004 1.94584 A65 1.92569 0.00000 0.00000 0.00001 0.00001 1.92570 A66 1.95092 0.00000 0.00001 0.00003 0.00003 1.95095 A67 1.87867 0.00000 0.00000 0.00001 0.00001 1.87868 A68 1.88340 0.00000 0.00000 -0.00001 -0.00001 1.88340 A69 1.87626 0.00000 -0.00001 0.00000 -0.00001 1.87625 A70 2.16429 0.00001 0.00002 0.00003 0.00005 2.16434 A71 2.20746 -0.00002 -0.00003 -0.00006 -0.00009 2.20737 A72 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A73 1.98462 0.00000 0.00000 -0.00001 -0.00001 1.98461 A74 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 A75 2.17046 0.00000 0.00000 0.00002 0.00002 2.17047 A76 1.60471 0.00000 0.00000 -0.00001 -0.00001 1.60470 A77 1.95180 0.00000 0.00000 -0.00001 -0.00001 1.95179 A78 2.08753 0.00000 0.00000 0.00001 0.00001 2.08754 A79 2.24384 0.00000 0.00000 0.00000 0.00000 2.24385 A80 1.97266 0.00000 0.00000 0.00000 0.00000 1.97267 A81 2.15573 0.00000 0.00000 0.00000 0.00000 2.15573 A82 2.15480 0.00000 0.00000 0.00000 0.00000 2.15479 A83 2.16504 -0.00002 0.00000 0.00001 0.00001 2.16504 A84 2.20610 0.00005 0.00002 0.00006 0.00008 2.20618 A85 1.91137 -0.00003 -0.00001 -0.00006 -0.00007 1.91130 A86 1.98443 0.00001 0.00001 0.00002 0.00003 1.98446 A87 2.12804 -0.00001 0.00002 -0.00003 -0.00001 2.12804 A88 2.17062 0.00000 -0.00002 0.00001 -0.00002 2.17060 A89 1.97269 0.00000 0.00000 0.00000 0.00000 1.97269 A90 2.15573 0.00000 -0.00001 0.00000 -0.00001 2.15572 A91 2.15477 0.00000 0.00001 0.00000 0.00001 2.15477 A92 1.95179 -0.00001 0.00001 -0.00002 -0.00001 1.95178 A93 2.24377 0.00001 0.00000 0.00003 0.00003 2.24380 A94 2.08762 0.00000 -0.00001 -0.00001 -0.00002 2.08760 A95 1.60449 0.00003 -0.00001 0.00006 0.00005 1.60453 A96 1.82213 0.00001 0.00001 0.00000 0.00001 1.82213 A97 2.33445 -0.00001 0.00001 -0.00005 -0.00004 2.33441 A98 2.12658 0.00000 -0.00002 0.00006 0.00004 2.12662 D1 0.00966 -0.00001 -0.00002 -0.00050 -0.00052 0.00914 D2 -3.13405 -0.00001 -0.00018 -0.00013 -0.00031 -3.13436 D3 -3.10771 0.00001 0.00002 0.00052 0.00054 -3.10717 D4 0.03177 0.00001 -0.00015 0.00089 0.00074 0.03251 D5 3.09268 0.00001 -0.00062 -0.00016 -0.00078 3.09190 D6 -0.01510 0.00000 -0.00003 0.00028 0.00025 -0.01484 D7 -0.07372 -0.00001 -0.00066 -0.00120 -0.00186 -0.07558 D8 3.10169 -0.00001 -0.00006 -0.00076 -0.00083 3.10086 D9 -0.08463 -0.00001 0.00084 -0.00013 0.00071 -0.08392 D10 3.01297 0.00000 0.00122 0.00020 0.00142 3.01439 D11 3.08627 0.00001 0.00088 0.00111 0.00199 3.08826 D12 -0.09931 0.00002 0.00126 0.00143 0.00269 -0.09662 D13 3.13758 0.00001 -0.00002 0.00074 0.00072 3.13830 D14 -0.00093 0.00001 0.00005 0.00054 0.00059 -0.00034 D15 -0.00266 0.00001 0.00009 0.00050 0.00059 -0.00207 D16 -3.14117 0.00001 0.00016 0.00030 0.00046 -3.14071 D17 -3.12782 -0.00001 -0.00002 -0.00085 -0.00087 -3.12869 D18 0.02619 0.00000 0.00033 -0.00111 -0.00078 0.02540 D19 0.01168 -0.00001 -0.00019 -0.00048 -0.00067 0.01101 D20 -3.11749 0.00000 0.00016 -0.00074 -0.00058 -3.11807 D21 -0.00787 0.00000 0.00005 -0.00031 -0.00025 -0.00813 D22 3.11168 -0.00001 -0.00016 -0.00020 -0.00036 3.11132 D23 3.12890 -0.00001 -0.00005 0.00001 -0.00004 3.12886 D24 -0.03473 -0.00001 -0.00027 0.00012 -0.00015 -0.03488 D25 -0.00787 -0.00001 -0.00006 -0.00035 -0.00041 -0.00828 D26 3.12538 0.00001 0.00001 0.00007 0.00009 3.12547 D27 3.13849 -0.00001 0.00004 -0.00066 -0.00062 3.13788 D28 -0.01144 0.00001 0.00012 -0.00024 -0.00012 -0.01157 D29 -1.76915 -0.00002 0.00037 0.00014 0.00051 -1.76864 D30 2.42875 0.00000 0.00039 0.00042 0.00081 2.42956 D31 0.41450 0.00000 0.00039 0.00039 0.00078 0.41528 D32 1.33697 -0.00001 -0.00026 -0.00031 -0.00057 1.33640 D33 -0.74831 0.00001 -0.00023 -0.00003 -0.00027 -0.74858 D34 -2.76256 0.00001 -0.00023 -0.00007 -0.00030 -2.76286 D35 0.01429 0.00001 0.00006 0.00004 0.00010 0.01439 D36 -3.12021 -0.00001 -0.00001 -0.00031 -0.00032 -3.12053 D37 -3.09864 0.00000 0.00056 0.00041 0.00097 -3.09767 D38 0.05004 -0.00002 0.00050 0.00005 0.00055 0.05059 D39 -3.04438 0.00001 -0.00013 0.00037 0.00024 -3.04414 D40 1.06501 0.00000 -0.00010 0.00009 -0.00001 1.06499 D41 -1.01350 0.00001 -0.00011 0.00027 0.00015 -1.01335 D42 -0.98477 -0.00001 -0.00015 0.00011 -0.00004 -0.98481 D43 3.12461 -0.00002 -0.00013 -0.00017 -0.00029 3.12432 D44 1.04610 -0.00002 -0.00014 0.00001 -0.00012 1.04598 D45 1.06746 0.00001 -0.00012 0.00022 0.00010 1.06756 D46 -1.10634 0.00001 -0.00009 -0.00006 -0.00015 -1.10650 D47 3.09834 0.00001 -0.00010 0.00012 0.00002 3.09835 D48 -1.10912 0.00000 -0.00021 0.00052 0.00032 -1.10880 D49 3.08832 0.00000 -0.00021 0.00056 0.00035 3.08867 D50 0.99427 0.00000 -0.00021 0.00053 0.00032 0.99459 D51 1.08436 0.00000 -0.00022 0.00079 0.00056 1.08492 D52 -1.00139 0.00001 -0.00022 0.00082 0.00060 -1.00079 D53 -3.09544 0.00000 -0.00022 0.00079 0.00057 -3.09487 D54 -3.12000 0.00001 -0.00025 0.00078 0.00053 -3.11947 D55 1.07743 0.00001 -0.00025 0.00082 0.00057 1.07800 D56 -1.01662 0.00001 -0.00025 0.00079 0.00054 -1.01608 D57 1.12101 0.00001 -0.00002 0.00086 0.00084 1.12186 D58 -0.98867 0.00001 -0.00001 0.00087 0.00086 -0.98781 D59 -3.07593 0.00002 0.00002 0.00093 0.00095 -3.07498 D60 -1.03025 -0.00001 0.00003 0.00054 0.00057 -1.02969 D61 -3.13994 0.00000 0.00003 0.00055 0.00058 -3.13935 D62 1.05599 0.00000 0.00007 0.00061 0.00067 1.05666 D63 -3.10532 -0.00001 0.00003 0.00054 0.00058 -3.10474 D64 1.06818 0.00000 0.00004 0.00055 0.00059 1.06877 D65 -1.01908 0.00000 0.00007 0.00061 0.00068 -1.01840 D66 -0.01713 0.00001 0.00023 0.00031 0.00054 -0.01659 D67 3.11470 0.00000 0.00015 -0.00082 -0.00067 3.11404 D68 3.11390 0.00000 -0.00007 0.00053 0.00046 3.11436 D69 -0.03745 -0.00001 -0.00015 -0.00059 -0.00074 -0.03819 D70 0.01583 0.00000 -0.00018 -0.00001 -0.00019 0.01564 D71 -3.10318 0.00000 0.00004 -0.00012 -0.00008 -3.10326 D72 -3.11425 0.00001 -0.00008 0.00132 0.00123 -3.11301 D73 0.04993 0.00001 0.00013 0.00121 0.00134 0.05127 D74 -1.33496 0.00001 0.00021 -0.00013 0.00007 -1.33488 D75 0.74982 0.00001 0.00013 -0.00013 0.00000 0.74983 D76 2.76385 0.00001 0.00011 -0.00009 0.00002 2.76387 D77 1.79455 0.00000 0.00011 -0.00152 -0.00141 1.79314 D78 -2.40385 0.00000 0.00003 -0.00152 -0.00149 -2.40534 D79 -0.38982 0.00000 0.00001 -0.00148 -0.00147 -0.39129 D80 0.06304 0.00001 0.00040 0.00131 0.00171 0.06475 D81 -3.04253 0.00002 0.00060 0.00187 0.00247 -3.04006 D82 -3.10523 0.00001 0.00014 0.00144 0.00158 -3.10365 D83 0.07239 0.00002 0.00035 0.00200 0.00234 0.07473 D84 3.04665 0.00000 0.00001 -0.00040 -0.00040 3.04625 D85 -1.06189 0.00000 0.00003 -0.00045 -0.00042 -1.06231 D86 1.01621 0.00000 0.00002 -0.00041 -0.00039 1.01582 D87 0.98676 0.00000 0.00008 -0.00034 -0.00026 0.98650 D88 -3.12178 0.00000 0.00011 -0.00039 -0.00028 -3.12207 D89 -1.04369 0.00000 0.00010 -0.00035 -0.00025 -1.04394 D90 -1.06544 0.00000 0.00009 -0.00038 -0.00029 -1.06573 D91 1.10920 0.00000 0.00012 -0.00043 -0.00031 1.10889 D92 -3.09588 0.00000 0.00011 -0.00039 -0.00028 -3.09616 D93 -0.99304 0.00000 -0.00003 -0.00030 -0.00033 -0.99337 D94 -3.08705 0.00000 -0.00003 -0.00031 -0.00034 -3.08739 D95 1.11049 0.00000 -0.00003 -0.00031 -0.00034 1.11015 D96 3.09577 0.00000 -0.00009 -0.00022 -0.00031 3.09546 D97 1.00177 0.00000 -0.00009 -0.00023 -0.00032 1.00145 D98 -1.08388 0.00000 -0.00009 -0.00023 -0.00032 -1.08420 D99 1.01704 0.00000 -0.00005 -0.00027 -0.00032 1.01673 D100 -1.07696 0.00000 -0.00005 -0.00027 -0.00032 -1.07729 D101 3.12058 0.00000 -0.00005 -0.00027 -0.00032 3.12025 D102 -1.12455 0.00000 0.00000 0.00016 0.00016 -1.12439 D103 3.07204 0.00000 0.00000 0.00017 0.00017 3.07221 D104 0.98520 0.00000 0.00000 0.00014 0.00015 0.98535 D105 1.02741 0.00000 0.00004 0.00011 0.00015 1.02756 D106 -1.05918 0.00000 0.00004 0.00012 0.00016 -1.05903 D107 3.13716 0.00000 0.00004 0.00009 0.00014 3.13730 D108 3.10245 0.00000 0.00000 0.00013 0.00013 3.10258 D109 1.01585 0.00000 0.00001 0.00013 0.00014 1.01599 D110 -1.07099 0.00000 0.00001 0.00011 0.00012 -1.07087 D111 -3.11249 0.00000 0.00010 0.00027 0.00038 -3.11211 D112 0.01920 0.00000 0.00010 0.00000 0.00009 0.01929 D113 -0.00163 -0.00001 -0.00007 -0.00021 -0.00027 -0.00190 D114 3.13006 0.00000 -0.00008 -0.00048 -0.00056 3.12950 D115 3.10925 0.00000 -0.00015 -0.00022 -0.00036 3.10888 D116 -0.00067 0.00001 0.00003 0.00028 0.00031 -0.00036 D117 0.00387 0.00000 0.00009 -0.00001 0.00008 0.00395 D118 -3.13833 0.00000 0.00005 0.00012 0.00017 -3.13816 D119 -3.12754 0.00000 0.00010 0.00028 0.00038 -3.12716 D120 0.01345 0.00000 0.00006 0.00041 0.00047 0.01391 D121 0.00285 -0.00001 0.00002 -0.00029 -0.00027 0.00259 D122 3.14044 0.00000 -0.00001 -0.00019 -0.00020 3.14024 D123 -0.00430 0.00000 -0.00006 0.00022 0.00016 -0.00414 D124 3.13790 0.00000 -0.00003 0.00009 0.00007 3.13797 D125 -3.14144 0.00000 -0.00002 0.00011 0.00009 -3.14135 D126 0.00076 0.00000 0.00001 -0.00002 -0.00001 0.00076 D127 3.10724 0.00000 0.00017 -0.00007 0.00010 3.10734 D128 -0.02047 -0.00001 0.00003 -0.00032 -0.00029 -0.02076 D129 0.00321 -0.00001 -0.00016 -0.00035 -0.00050 0.00270 D130 -3.12450 -0.00002 -0.00030 -0.00060 -0.00090 -3.12539 D131 -3.10364 0.00001 -0.00015 0.00015 -0.00001 -3.10365 D132 -0.00072 0.00001 0.00018 0.00044 0.00062 -0.00010 D133 -0.00485 0.00000 0.00004 0.00003 0.00007 -0.00478 D134 3.13714 0.00001 0.00012 0.00029 0.00041 3.13755 D135 3.12246 0.00001 0.00018 0.00029 0.00048 3.12294 D136 -0.01874 0.00001 0.00026 0.00055 0.00082 -0.01792 D137 0.00417 0.00001 0.00010 0.00031 0.00041 0.00458 D138 3.14071 0.00001 0.00006 0.00030 0.00035 3.14106 D139 -3.13781 0.00000 0.00002 0.00005 0.00007 -3.13775 D140 -0.00128 0.00000 -0.00002 0.00004 0.00001 -0.00127 D141 -0.00198 -0.00002 -0.00016 -0.00043 -0.00059 -0.00257 D142 -3.13902 -0.00001 -0.00012 -0.00042 -0.00054 -3.13956 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008335 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-2.683541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719050 0.390388 -0.142401 2 6 0 -0.357803 0.604106 0.092209 3 6 0 0.355553 -0.611790 -0.090069 4 7 0 -1.861620 -0.961247 -0.459858 5 8 0 -0.496139 -2.831064 -0.730405 6 6 0 -3.051417 -1.764261 -0.744186 7 6 0 -3.523592 -2.638248 0.437971 8 1 0 -2.779530 -2.421027 -1.576011 9 1 0 -3.855118 -1.115293 -1.093829 10 6 0 -4.683868 -3.528190 -0.030678 11 1 0 -5.552739 -2.925409 -0.326638 12 1 0 -5.006682 -4.200076 0.772372 13 1 0 -4.395574 -4.147452 -0.888361 14 6 0 -3.910747 -1.822943 1.677999 15 1 0 -2.678869 -3.287622 0.698349 16 1 0 -4.778289 -1.181228 1.481609 17 1 0 -3.088587 -1.183486 2.017326 18 1 0 -4.172517 -2.491087 2.506696 19 6 0 0.593528 1.628689 0.455606 20 7 0 1.859812 0.955277 0.456554 21 6 0 1.717516 -0.396771 0.140450 22 8 0 0.492465 2.822352 0.737167 23 6 0 3.047317 1.755038 0.759544 24 6 0 3.523112 2.649617 -0.405647 25 1 0 2.771542 2.397760 1.601161 26 1 0 3.849871 1.100816 1.101914 27 6 0 4.682123 3.530913 0.082114 28 1 0 4.391632 4.134050 0.950469 29 1 0 5.006475 4.217624 -0.707654 30 1 0 5.550592 2.923058 0.368753 31 6 0 3.913167 1.856794 -1.659128 32 1 0 2.679184 3.303661 -0.656461 33 1 0 4.781430 1.212972 -1.473275 34 1 0 4.174730 2.539719 -2.475746 35 1 0 3.092260 1.222195 -2.010532 36 6 0 2.752946 -1.403870 0.085436 37 6 0 2.532695 -2.725352 -0.281583 38 16 0 4.451037 -1.186296 0.510788 39 6 0 4.805165 -2.846176 0.188958 40 6 0 3.694055 -3.533400 -0.223995 41 1 0 1.550303 -3.084394 -0.572169 42 1 0 3.703543 -4.587134 -0.479640 43 6 0 -2.753607 1.398669 -0.093382 44 6 0 -2.538388 2.715549 0.292064 45 6 0 -3.696629 3.526908 0.217899 46 1 0 -1.561067 3.069821 0.604558 47 6 0 -4.799761 2.846890 -0.227018 48 1 0 -3.709542 4.577816 0.484783 49 16 0 -4.442169 1.189529 -0.558776 50 1 0 -5.805321 3.217264 -0.376986 51 6 0 -0.596012 -1.635894 -0.454646 52 1 0 5.814604 -3.212790 0.321071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315719 0.1080997 0.0776368 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.6053765115 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.34D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000015 -0.000074 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. SCF Done: E(RB3LYP) = -1909.13172264 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000620 0.000009345 0.000033727 2 6 -0.000016476 0.000020975 0.000005063 3 6 0.000029338 -0.000009518 -0.000017609 4 7 -0.000021952 0.000027874 -0.000088232 5 8 0.000000329 -0.000007638 0.000011298 6 6 0.000070801 -0.000045001 0.000055562 7 6 -0.000008389 0.000023850 -0.000040393 8 1 -0.000008124 0.000004067 -0.000005373 9 1 -0.000018180 0.000007093 0.000006535 10 6 0.000003786 -0.000018930 0.000014392 11 1 0.000004108 -0.000000591 0.000000536 12 1 0.000001291 0.000012106 -0.000007411 13 1 -0.000008046 0.000007590 -0.000008537 14 6 0.000000417 -0.000027162 0.000031979 15 1 -0.000008600 -0.000007646 0.000014962 16 1 0.000001311 0.000003532 -0.000003633 17 1 -0.000000571 0.000006405 -0.000006016 18 1 -0.000004243 0.000007297 -0.000006299 19 6 -0.000017885 -0.000047952 -0.000000059 20 7 0.000021761 -0.000004450 -0.000016185 21 6 -0.000015971 0.000002525 0.000034562 22 8 0.000017014 0.000027262 -0.000009060 23 6 -0.000006637 0.000010542 0.000003851 24 6 0.000000223 0.000004988 0.000000813 25 1 -0.000000165 -0.000003233 0.000000781 26 1 -0.000001504 0.000000521 0.000004940 27 6 0.000000921 0.000000448 0.000001740 28 1 0.000000799 -0.000000283 0.000001662 29 1 -0.000001031 -0.000001164 0.000001681 30 1 -0.000000558 -0.000000093 -0.000000678 31 6 0.000002027 -0.000002990 0.000002085 32 1 -0.000002721 -0.000000610 -0.000001375 33 1 -0.000001440 -0.000001549 -0.000001223 34 1 -0.000000100 -0.000001180 0.000000822 35 1 -0.000001290 -0.000000997 -0.000000024 36 6 0.000008258 -0.000006575 -0.000002504 37 6 -0.000002457 0.000001534 0.000005876 38 16 0.000000841 0.000011021 -0.000001658 39 6 0.000001952 -0.000008471 -0.000009327 40 6 -0.000004307 0.000003462 0.000002202 41 1 -0.000001086 0.000000988 -0.000002044 42 1 -0.000000038 0.000000330 0.000001768 43 6 0.000018949 -0.000049842 0.000013088 44 6 0.000007316 0.000040403 0.000003349 45 6 -0.000026029 -0.000000003 -0.000003179 46 1 -0.000004536 -0.000005732 0.000000423 47 6 0.000010889 -0.000023948 -0.000013253 48 1 0.000000828 0.000001360 0.000005481 49 16 -0.000012376 0.000037772 -0.000001917 50 1 -0.000000036 -0.000001402 0.000002996 51 6 -0.000008117 0.000003815 -0.000014592 52 1 0.000000326 -0.000000145 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088232 RMS 0.000016733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048079 RMS 0.000009566 Search for a local minimum. Step number 13 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.88D-07 DEPred=-2.68D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.37D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00146 0.00238 0.00244 0.00281 0.00299 Eigenvalues --- 0.00318 0.00328 0.00441 0.01022 0.01070 Eigenvalues --- 0.01198 0.01364 0.01462 0.01475 0.01558 Eigenvalues --- 0.01606 0.01639 0.01665 0.01730 0.01786 Eigenvalues --- 0.01830 0.01985 0.02017 0.02062 0.02086 Eigenvalues --- 0.02108 0.02127 0.02237 0.02262 0.02295 Eigenvalues --- 0.02544 0.03074 0.03473 0.03554 0.04118 Eigenvalues --- 0.04526 0.04627 0.04960 0.05003 0.05049 Eigenvalues --- 0.05143 0.05351 0.05368 0.05395 0.05408 Eigenvalues --- 0.05465 0.05494 0.05494 0.05512 0.05542 Eigenvalues --- 0.05569 0.09804 0.10047 0.13049 0.13161 Eigenvalues --- 0.15707 0.15907 0.15986 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16012 0.16097 0.16214 0.16712 0.17005 Eigenvalues --- 0.17305 0.17405 0.22130 0.22137 0.22279 Eigenvalues --- 0.23013 0.23791 0.24096 0.24766 0.24944 Eigenvalues --- 0.24981 0.24993 0.24995 0.25011 0.25021 Eigenvalues --- 0.25054 0.25544 0.27543 0.28483 0.28630 Eigenvalues --- 0.28647 0.28801 0.28929 0.29104 0.29599 Eigenvalues --- 0.29977 0.31873 0.31992 0.33532 0.33893 Eigenvalues --- 0.34049 0.34071 0.34080 0.34083 0.34098 Eigenvalues --- 0.34102 0.34118 0.34169 0.34185 0.34229 Eigenvalues --- 0.34260 0.34294 0.34391 0.34426 0.34592 Eigenvalues --- 0.34812 0.34842 0.35333 0.35472 0.35476 Eigenvalues --- 0.35478 0.35746 0.35753 0.36562 0.37023 Eigenvalues --- 0.37188 0.38119 0.38687 0.38895 0.40449 Eigenvalues --- 0.40843 0.41762 0.42031 0.43532 0.44327 Eigenvalues --- 0.44378 0.45162 0.45253 0.46076 0.49444 Eigenvalues --- 0.49718 0.73263 0.76743 0.91269 0.91582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.90085096D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17558 0.05494 -0.33093 -0.00065 0.10106 Iteration 1 RMS(Cart)= 0.00124898 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64137 0.00000 0.00001 0.00004 0.00005 2.64142 R2 2.63752 0.00000 0.00001 -0.00001 0.00001 2.63753 R3 2.73151 -0.00001 -0.00004 0.00001 -0.00003 2.73149 R4 2.68614 -0.00001 -0.00003 0.00002 -0.00001 2.68614 R5 2.72989 -0.00002 -0.00003 -0.00001 -0.00004 2.72985 R6 2.64178 0.00001 0.00000 0.00001 0.00001 2.64178 R7 2.73010 -0.00001 -0.00002 -0.00003 -0.00005 2.73006 R8 2.76526 0.00005 0.00006 0.00007 0.00013 2.76539 R9 2.71025 0.00001 0.00002 0.00000 0.00001 2.71027 R10 2.32555 0.00001 0.00001 0.00000 0.00001 2.32556 R11 2.91796 0.00000 0.00000 -0.00006 -0.00006 2.91790 R12 2.06767 0.00000 -0.00001 -0.00001 -0.00002 2.06765 R13 2.06088 -0.00001 0.00000 -0.00001 -0.00001 2.06087 R14 2.90174 0.00000 0.00001 0.00003 0.00004 2.90179 R15 2.89830 -0.00002 -0.00003 -0.00009 -0.00012 2.89817 R16 2.07271 0.00001 0.00002 0.00002 0.00004 2.07275 R17 2.07515 0.00000 0.00000 0.00001 0.00001 2.07516 R18 2.07055 0.00000 -0.00001 0.00000 -0.00001 2.07054 R19 2.07200 -0.00001 -0.00001 -0.00002 -0.00003 2.07197 R20 2.07268 0.00000 -0.00002 0.00000 -0.00002 2.07266 R21 2.07009 0.00001 0.00003 0.00002 0.00005 2.07013 R22 2.07154 0.00000 0.00000 0.00000 0.00001 2.07155 R23 2.71026 -0.00001 -0.00002 -0.00003 -0.00005 2.71022 R24 2.32546 0.00003 0.00001 0.00003 0.00004 2.32550 R25 2.63764 0.00000 0.00001 -0.00002 -0.00001 2.63764 R26 2.76546 0.00001 0.00000 0.00002 0.00002 2.76548 R27 2.73155 0.00000 0.00000 -0.00001 -0.00001 2.73154 R28 2.91797 0.00000 0.00000 0.00000 0.00001 2.91798 R29 2.06790 0.00000 -0.00001 -0.00002 -0.00002 2.06788 R30 2.06086 0.00000 -0.00001 0.00001 0.00000 2.06086 R31 2.90176 0.00000 0.00000 0.00000 0.00000 2.90176 R32 2.89808 0.00000 0.00001 0.00000 0.00001 2.89809 R33 2.07259 0.00000 0.00000 0.00001 0.00001 2.07260 R34 2.07199 0.00000 0.00000 0.00000 0.00000 2.07198 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R36 2.07516 0.00000 0.00000 0.00000 0.00000 2.07517 R37 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R38 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R39 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R40 2.62497 0.00000 -0.00001 -0.00001 -0.00002 2.62495 R41 3.33352 0.00000 0.00000 -0.00001 -0.00001 3.33351 R42 2.67582 0.00000 0.00000 0.00001 0.00001 2.67584 R43 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05140 R44 3.26446 0.00000 0.00001 0.00002 0.00002 3.26449 R45 2.58925 0.00000 0.00000 0.00000 0.00000 2.58925 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62465 0.00003 0.00003 0.00005 0.00008 2.62473 R49 3.33341 -0.00002 -0.00001 -0.00004 -0.00005 3.33336 R50 2.67603 -0.00002 -0.00002 -0.00002 -0.00003 2.67600 R51 2.05130 0.00000 0.00002 -0.00001 0.00001 2.05131 R52 2.58918 0.00001 0.00001 0.00001 0.00002 2.58920 R53 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R54 3.26479 -0.00001 -0.00002 -0.00004 -0.00006 3.26473 R55 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86056 0.00000 0.00002 -0.00003 -0.00002 1.86055 A2 2.19529 -0.00004 -0.00005 0.00003 -0.00003 2.19527 A3 2.22701 0.00004 0.00002 0.00001 0.00003 2.22705 A4 1.91392 0.00000 -0.00001 -0.00001 -0.00002 1.91390 A5 2.48490 -0.00001 0.00001 0.00002 0.00003 2.48493 A6 1.88437 0.00001 0.00001 -0.00002 -0.00001 1.88435 A7 1.91369 -0.00001 0.00000 0.00000 0.00000 1.91369 A8 1.88407 0.00000 0.00001 0.00002 0.00003 1.88410 A9 2.48542 0.00001 -0.00002 -0.00001 -0.00003 2.48539 A10 2.28986 0.00004 0.00003 0.00009 0.00013 2.28999 A11 1.94397 0.00000 -0.00003 0.00004 0.00001 1.94398 A12 2.04887 -0.00003 -0.00001 -0.00012 -0.00013 2.04874 A13 1.99378 -0.00004 -0.00013 -0.00016 -0.00029 1.99348 A14 1.84946 0.00000 0.00002 -0.00010 -0.00009 1.84937 A15 1.91234 0.00000 -0.00001 0.00001 -0.00001 1.91234 A16 1.89470 0.00001 0.00002 -0.00004 -0.00003 1.89467 A17 1.93576 0.00003 0.00009 0.00024 0.00033 1.93609 A18 1.87190 -0.00001 0.00002 0.00006 0.00009 1.87199 A19 1.90227 0.00001 0.00008 -0.00003 0.00006 1.90233 A20 1.97718 0.00000 -0.00002 0.00004 0.00003 1.97721 A21 1.85599 -0.00001 -0.00009 -0.00011 -0.00021 1.85578 A22 1.94347 0.00000 0.00003 0.00005 0.00008 1.94356 A23 1.88732 0.00000 -0.00003 -0.00002 -0.00005 1.88727 A24 1.89357 0.00001 0.00002 0.00005 0.00007 1.89364 A25 1.94120 0.00001 -0.00003 0.00003 0.00000 1.94120 A26 1.93299 -0.00001 0.00001 -0.00003 -0.00002 1.93298 A27 1.94700 -0.00001 -0.00005 -0.00006 -0.00012 1.94688 A28 1.87656 0.00000 -0.00001 -0.00002 -0.00003 1.87653 A29 1.88309 0.00000 0.00006 0.00003 0.00008 1.88317 A30 1.88015 0.00001 0.00003 0.00006 0.00008 1.88024 A31 1.94541 0.00000 0.00003 0.00003 0.00006 1.94547 A32 1.95121 0.00000 -0.00004 0.00001 -0.00002 1.95119 A33 1.92568 0.00001 0.00006 0.00002 0.00008 1.92576 A34 1.88344 -0.00001 -0.00002 -0.00003 -0.00005 1.88339 A35 1.87872 0.00000 0.00001 0.00001 0.00002 1.87874 A36 1.87638 -0.00001 -0.00005 -0.00004 -0.00009 1.87629 A37 1.82202 0.00000 0.00001 0.00002 0.00003 1.82204 A38 2.33429 -0.00002 -0.00003 0.00000 -0.00002 2.33427 A39 2.12681 0.00001 0.00002 -0.00002 0.00000 2.12682 A40 1.94407 0.00000 -0.00001 0.00001 0.00000 1.94407 A41 2.04877 0.00001 -0.00002 0.00001 -0.00001 2.04876 A42 2.29028 -0.00001 0.00003 -0.00003 0.00000 2.29028 A43 1.86049 0.00000 -0.00001 0.00000 -0.00001 1.86048 A44 2.19498 0.00002 -0.00003 0.00011 0.00008 2.19507 A45 2.22747 -0.00002 0.00004 -0.00012 -0.00008 2.22739 A46 1.99371 0.00000 0.00000 -0.00002 -0.00002 1.99368 A47 1.85014 0.00000 -0.00002 -0.00004 -0.00006 1.85007 A48 1.91168 0.00000 0.00002 0.00003 0.00005 1.91173 A49 1.89414 0.00001 0.00001 0.00004 0.00005 1.89420 A50 1.93659 0.00000 -0.00001 -0.00004 -0.00005 1.93653 A51 1.87167 0.00000 0.00000 0.00003 0.00003 1.87170 A52 1.90221 0.00000 0.00001 0.00001 0.00002 1.90223 A53 1.97755 -0.00001 -0.00002 -0.00003 -0.00005 1.97751 A54 1.85558 0.00000 0.00000 0.00002 0.00003 1.85561 A55 1.94374 0.00000 0.00000 0.00000 -0.00001 1.94373 A56 1.88722 0.00000 0.00000 -0.00002 -0.00002 1.88720 A57 1.89345 0.00000 0.00002 0.00001 0.00003 1.89348 A58 1.94691 0.00000 0.00000 -0.00001 -0.00001 1.94689 A59 1.93284 0.00000 -0.00001 0.00001 0.00000 1.93284 A60 1.94138 0.00000 0.00000 0.00000 0.00000 1.94138 A61 1.88023 0.00000 0.00001 0.00001 0.00001 1.88025 A62 1.88315 0.00000 0.00000 0.00000 0.00000 1.88315 A63 1.87649 0.00000 0.00000 0.00000 0.00000 1.87649 A64 1.94584 0.00000 -0.00001 -0.00004 -0.00004 1.94580 A65 1.92570 0.00000 0.00000 0.00002 0.00002 1.92572 A66 1.95095 0.00000 0.00001 0.00001 0.00002 1.95098 A67 1.87868 0.00000 0.00000 0.00001 0.00001 1.87869 A68 1.88340 0.00000 0.00000 0.00000 -0.00001 1.88339 A69 1.87625 0.00000 0.00000 0.00000 0.00000 1.87625 A70 2.16434 0.00002 -0.00001 0.00010 0.00009 2.16443 A71 2.20737 -0.00002 0.00001 -0.00013 -0.00013 2.20724 A72 1.91100 0.00000 0.00000 0.00002 0.00002 1.91102 A73 1.98461 0.00000 0.00000 -0.00002 -0.00001 1.98459 A74 2.12806 0.00000 -0.00001 0.00000 -0.00001 2.12805 A75 2.17047 0.00000 0.00000 0.00001 0.00002 2.17049 A76 1.60470 0.00000 0.00000 -0.00001 -0.00001 1.60469 A77 1.95179 0.00000 0.00000 0.00000 -0.00001 1.95178 A78 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A79 2.24385 0.00000 0.00000 0.00000 0.00000 2.24385 A80 1.97267 0.00000 0.00000 0.00001 0.00001 1.97267 A81 2.15573 0.00000 0.00000 0.00000 0.00000 2.15572 A82 2.15479 0.00000 0.00000 0.00000 0.00000 2.15479 A83 2.16504 -0.00004 -0.00007 -0.00002 -0.00008 2.16496 A84 2.20618 0.00005 0.00008 0.00008 0.00016 2.20633 A85 1.91130 -0.00001 -0.00001 -0.00005 -0.00006 1.91124 A86 1.98446 0.00000 0.00000 0.00003 0.00003 1.98449 A87 2.12804 -0.00001 -0.00001 -0.00004 -0.00004 2.12799 A88 2.17060 0.00001 0.00001 0.00001 0.00002 2.17062 A89 1.97269 0.00000 -0.00001 0.00000 -0.00001 1.97268 A90 2.15572 0.00000 0.00000 0.00002 0.00001 2.15574 A91 2.15477 0.00000 0.00001 -0.00001 0.00000 2.15477 A92 1.95178 0.00000 0.00001 -0.00002 -0.00001 1.95176 A93 2.24380 0.00000 0.00001 0.00002 0.00003 2.24383 A94 2.08760 0.00000 -0.00002 0.00000 -0.00002 2.08758 A95 1.60453 0.00001 0.00000 0.00005 0.00006 1.60459 A96 1.82213 0.00000 0.00001 -0.00002 -0.00001 1.82212 A97 2.33441 0.00000 -0.00003 0.00002 -0.00001 2.33439 A98 2.12662 0.00000 0.00002 -0.00001 0.00002 2.12664 D1 0.00914 0.00000 -0.00016 0.00014 -0.00002 0.00912 D2 -3.13436 0.00001 -0.00023 0.00054 0.00031 -3.13405 D3 -3.10717 0.00000 0.00016 0.00018 0.00034 -3.10684 D4 0.03251 0.00000 0.00009 0.00058 0.00066 0.03318 D5 3.09190 0.00001 0.00003 0.00034 0.00037 3.09227 D6 -0.01484 0.00000 0.00005 -0.00002 0.00003 -0.01481 D7 -0.07558 0.00001 -0.00029 0.00030 0.00000 -0.07558 D8 3.10086 0.00000 -0.00028 -0.00006 -0.00034 3.10053 D9 -0.08392 0.00001 0.00042 0.00035 0.00077 -0.08315 D10 3.01439 0.00001 0.00064 0.00049 0.00113 3.01552 D11 3.08826 0.00000 0.00080 0.00039 0.00120 3.08946 D12 -0.09662 0.00000 0.00102 0.00053 0.00156 -0.09506 D13 3.13830 -0.00001 0.00006 -0.00007 -0.00001 3.13829 D14 -0.00034 0.00000 0.00021 -0.00021 0.00000 -0.00034 D15 -0.00207 -0.00001 0.00011 -0.00033 -0.00022 -0.00229 D16 -3.14071 -0.00001 0.00026 -0.00046 -0.00021 -3.14091 D17 -3.12869 0.00001 -0.00004 -0.00021 -0.00024 -3.12893 D18 0.02540 0.00000 -0.00008 -0.00049 -0.00057 0.02483 D19 0.01101 0.00001 -0.00011 0.00019 0.00008 0.01110 D20 -3.11807 0.00000 -0.00015 -0.00010 -0.00025 -3.11833 D21 -0.00813 0.00001 -0.00007 0.00033 0.00027 -0.00786 D22 3.11132 0.00000 0.00003 -0.00013 -0.00011 3.11121 D23 3.12886 0.00000 -0.00029 0.00054 0.00025 3.12911 D24 -0.03488 0.00000 -0.00020 0.00008 -0.00012 -0.03501 D25 -0.00828 0.00000 -0.00017 0.00019 0.00002 -0.00826 D26 3.12547 -0.00001 -0.00016 -0.00041 -0.00057 3.12489 D27 3.13788 0.00001 0.00006 -0.00002 0.00003 3.13791 D28 -0.01157 0.00000 0.00007 -0.00062 -0.00055 -0.01212 D29 -1.76864 -0.00001 0.00031 -0.00036 -0.00005 -1.76869 D30 2.42956 -0.00001 0.00035 -0.00014 0.00022 2.42978 D31 0.41528 0.00000 0.00033 -0.00016 0.00017 0.41545 D32 1.33640 0.00000 0.00029 0.00002 0.00031 1.33671 D33 -0.74858 0.00001 0.00034 0.00024 0.00058 -0.74800 D34 -2.76286 0.00001 0.00031 0.00022 0.00053 -2.76234 D35 0.01439 0.00000 0.00007 -0.00010 -0.00003 0.01436 D36 -3.12053 0.00001 0.00006 0.00041 0.00047 -3.12006 D37 -3.09767 -0.00001 0.00009 -0.00041 -0.00032 -3.09800 D38 0.05059 0.00000 0.00008 0.00010 0.00018 0.05077 D39 -3.04414 0.00001 0.00030 0.00036 0.00066 -3.04348 D40 1.06499 0.00000 0.00020 0.00029 0.00049 1.06548 D41 -1.01335 0.00000 0.00025 0.00027 0.00052 -1.01283 D42 -0.98481 -0.00001 0.00025 0.00010 0.00035 -0.98446 D43 3.12432 -0.00001 0.00015 0.00002 0.00018 3.12449 D44 1.04598 -0.00001 0.00020 0.00001 0.00021 1.04619 D45 1.06756 0.00001 0.00034 0.00029 0.00063 1.06819 D46 -1.10650 0.00001 0.00024 0.00021 0.00046 -1.10604 D47 3.09835 0.00000 0.00029 0.00020 0.00049 3.09884 D48 -1.10880 0.00000 0.00035 0.00042 0.00077 -1.10803 D49 3.08867 0.00000 0.00037 0.00044 0.00081 3.08948 D50 0.99459 0.00000 0.00036 0.00043 0.00080 0.99538 D51 1.08492 0.00000 0.00041 0.00050 0.00091 1.08583 D52 -1.00079 0.00000 0.00044 0.00052 0.00095 -0.99984 D53 -3.09487 0.00000 0.00043 0.00051 0.00093 -3.09394 D54 -3.11947 0.00001 0.00043 0.00058 0.00101 -3.11846 D55 1.07800 0.00001 0.00045 0.00060 0.00105 1.07905 D56 -1.01608 0.00001 0.00044 0.00059 0.00104 -1.01504 D57 1.12186 0.00000 0.00038 0.00045 0.00082 1.12268 D58 -0.98781 0.00000 0.00041 0.00045 0.00086 -0.98695 D59 -3.07498 0.00001 0.00045 0.00049 0.00093 -3.07405 D60 -1.02969 0.00000 0.00025 0.00041 0.00066 -1.02903 D61 -3.13935 0.00000 0.00028 0.00041 0.00070 -3.13866 D62 1.05666 0.00000 0.00032 0.00045 0.00077 1.05743 D63 -3.10474 0.00000 0.00026 0.00037 0.00063 -3.10411 D64 1.06877 0.00000 0.00029 0.00037 0.00067 1.06944 D65 -1.01840 0.00000 0.00033 0.00041 0.00074 -1.01766 D66 -0.01659 0.00000 0.00007 0.00002 0.00008 -0.01651 D67 3.11404 -0.00001 -0.00016 -0.00087 -0.00103 3.11301 D68 3.11436 0.00000 0.00011 0.00026 0.00037 3.11473 D69 -0.03819 0.00000 -0.00012 -0.00063 -0.00074 -0.03893 D70 0.01564 0.00000 0.00000 -0.00021 -0.00022 0.01542 D71 -3.10326 0.00000 -0.00010 0.00026 0.00016 -3.10310 D72 -3.11301 0.00000 0.00026 0.00083 0.00109 -3.11192 D73 0.05127 0.00001 0.00017 0.00130 0.00147 0.05274 D74 -1.33488 0.00000 0.00000 0.00010 0.00010 -1.33478 D75 0.74983 0.00000 0.00000 0.00011 0.00011 0.74994 D76 2.76387 0.00000 0.00001 0.00014 0.00014 2.76402 D77 1.79314 -0.00001 -0.00027 -0.00100 -0.00127 1.79187 D78 -2.40534 0.00000 -0.00027 -0.00099 -0.00126 -2.40660 D79 -0.39129 0.00000 -0.00027 -0.00096 -0.00123 -0.39252 D80 0.06475 0.00001 0.00029 0.00148 0.00176 0.06651 D81 -3.04006 0.00001 0.00040 0.00192 0.00232 -3.03774 D82 -3.10365 0.00001 0.00040 0.00092 0.00132 -3.10233 D83 0.07473 0.00001 0.00051 0.00136 0.00187 0.07660 D84 3.04625 0.00000 -0.00012 -0.00023 -0.00034 3.04591 D85 -1.06231 0.00000 -0.00013 -0.00024 -0.00037 -1.06268 D86 1.01582 0.00000 -0.00012 -0.00022 -0.00034 1.01547 D87 0.98650 0.00000 -0.00010 -0.00019 -0.00028 0.98621 D88 -3.12207 0.00000 -0.00011 -0.00020 -0.00031 -3.12238 D89 -1.04394 0.00000 -0.00010 -0.00018 -0.00029 -1.04422 D90 -1.06573 0.00000 -0.00010 -0.00023 -0.00033 -1.06606 D91 1.10889 0.00000 -0.00012 -0.00024 -0.00036 1.10853 D92 -3.09616 0.00000 -0.00011 -0.00022 -0.00033 -3.09649 D93 -0.99337 0.00000 -0.00014 -0.00027 -0.00041 -0.99379 D94 -3.08739 0.00000 -0.00014 -0.00028 -0.00042 -3.08781 D95 1.11015 0.00000 -0.00014 -0.00028 -0.00042 1.10973 D96 3.09546 0.00000 -0.00012 -0.00024 -0.00036 3.09510 D97 1.00145 0.00000 -0.00012 -0.00025 -0.00037 1.00108 D98 -1.08420 0.00000 -0.00012 -0.00025 -0.00037 -1.08457 D99 1.01673 0.00000 -0.00014 -0.00024 -0.00038 1.01635 D100 -1.07729 0.00000 -0.00013 -0.00025 -0.00039 -1.07768 D101 3.12025 0.00000 -0.00014 -0.00026 -0.00039 3.11986 D102 -1.12439 0.00000 0.00001 0.00006 0.00007 -1.12432 D103 3.07221 0.00000 0.00001 0.00007 0.00008 3.07229 D104 0.98535 0.00000 0.00001 0.00004 0.00005 0.98540 D105 1.02756 0.00000 0.00000 0.00006 0.00006 1.02762 D106 -1.05903 0.00000 0.00000 0.00006 0.00006 -1.05896 D107 3.13730 0.00000 0.00000 0.00004 0.00003 3.13733 D108 3.10258 0.00000 0.00001 0.00004 0.00005 3.10263 D109 1.01599 0.00000 0.00001 0.00004 0.00005 1.01605 D110 -1.07087 0.00000 0.00000 0.00002 0.00002 -1.07084 D111 -3.11211 0.00000 0.00012 0.00030 0.00042 -3.11169 D112 0.01929 0.00000 -0.00001 0.00017 0.00017 0.01945 D113 -0.00190 0.00000 0.00003 -0.00008 -0.00005 -0.00195 D114 3.12950 0.00000 -0.00010 -0.00021 -0.00031 3.12919 D115 3.10888 0.00000 -0.00011 -0.00045 -0.00055 3.10833 D116 -0.00036 0.00000 -0.00001 -0.00006 -0.00007 -0.00043 D117 0.00395 0.00000 -0.00004 0.00022 0.00018 0.00414 D118 -3.13816 0.00000 0.00000 0.00010 0.00010 -3.13806 D119 -3.12716 0.00000 0.00009 0.00036 0.00045 -3.12671 D120 0.01391 0.00000 0.00013 0.00023 0.00036 0.01428 D121 0.00259 0.00001 -0.00001 0.00018 0.00017 0.00276 D122 3.14024 0.00000 -0.00002 0.00001 -0.00001 3.14023 D123 -0.00414 -0.00001 0.00003 -0.00026 -0.00023 -0.00437 D124 3.13797 0.00000 -0.00001 -0.00014 -0.00014 3.13782 D125 -3.14135 0.00000 0.00003 -0.00007 -0.00003 -3.14139 D126 0.00076 0.00000 0.00000 0.00006 0.00005 0.00081 D127 3.10734 0.00001 0.00021 0.00019 0.00040 3.10774 D128 -0.02076 0.00000 -0.00007 0.00010 0.00003 -0.02072 D129 0.00270 0.00001 0.00002 0.00007 0.00009 0.00279 D130 -3.12539 0.00000 -0.00026 -0.00002 -0.00028 -3.12567 D131 -3.10365 -0.00001 -0.00027 -0.00022 -0.00049 -3.10414 D132 -0.00010 -0.00001 -0.00008 -0.00010 -0.00017 -0.00028 D133 -0.00478 0.00000 0.00008 0.00000 0.00008 -0.00470 D134 3.13755 0.00000 0.00009 0.00010 0.00019 3.13774 D135 3.12294 0.00000 0.00036 0.00010 0.00046 3.12339 D136 -0.01792 0.00000 0.00037 0.00019 0.00056 -0.01736 D137 0.00458 -0.00001 -0.00013 -0.00008 -0.00021 0.00437 D138 3.14106 0.00000 0.00008 0.00016 0.00024 3.14130 D139 -3.13775 -0.00001 -0.00014 -0.00017 -0.00032 -3.13807 D140 -0.00127 0.00000 0.00007 0.00006 0.00013 -0.00114 D141 -0.00257 0.00001 0.00012 0.00010 0.00022 -0.00235 D142 -3.13956 0.00000 -0.00007 -0.00011 -0.00018 -3.13975 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006634 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-1.565688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719064 0.390361 -0.142182 2 6 0 -0.357797 0.604176 0.092392 3 6 0 0.355637 -0.611640 -0.090093 4 7 0 -1.861500 -0.961244 -0.459839 5 8 0 -0.495759 -2.830785 -0.731172 6 6 0 -3.051134 -1.764447 -0.744664 7 6 0 -3.523183 -2.638500 0.437450 8 1 0 -2.778711 -2.421200 -1.576308 9 1 0 -3.854755 -1.115584 -1.094669 10 6 0 -4.682588 -3.529482 -0.031456 11 1 0 -5.551533 -2.927424 -0.328686 12 1 0 -5.005754 -4.200818 0.771904 13 1 0 -4.393094 -4.149276 -0.888330 14 6 0 -3.911299 -1.823289 1.677157 15 1 0 -2.677998 -3.287189 0.698116 16 1 0 -4.779679 -1.182759 1.480658 17 1 0 -3.089931 -1.182603 2.016163 18 1 0 -4.172049 -2.491410 2.506199 19 6 0 0.593439 1.628689 0.456149 20 7 0 1.859755 0.955391 0.456986 21 6 0 1.717602 -0.396547 0.140369 22 8 0 0.492294 2.822352 0.737775 23 6 0 3.047320 1.755450 0.759001 24 6 0 3.522447 2.649454 -0.406908 25 1 0 2.771807 2.398545 1.600404 26 1 0 3.850157 1.101541 1.101308 27 6 0 4.681266 3.531515 0.079924 28 1 0 4.390664 4.135416 0.947709 29 1 0 5.005402 4.217535 -0.710533 30 1 0 5.549903 2.924157 0.367109 31 6 0 3.912470 1.855900 -1.659944 32 1 0 2.678213 3.303031 -0.657928 33 1 0 4.780988 1.212500 -1.473809 34 1 0 4.173630 2.538335 -2.477099 35 1 0 3.091711 1.220769 -2.010731 36 6 0 2.753167 -1.403498 0.085301 37 6 0 2.533578 -2.724539 -0.283658 38 16 0 4.450526 -1.186339 0.513756 39 6 0 4.805248 -2.845858 0.190653 40 6 0 3.694899 -3.532590 -0.225148 41 1 0 1.551633 -3.083324 -0.576040 42 1 0 3.704881 -4.585997 -0.482121 43 6 0 -2.753620 1.398631 -0.093349 44 6 0 -2.538121 2.715818 0.291039 45 6 0 -3.696450 3.527073 0.217441 46 1 0 -1.560580 3.070237 0.602696 47 6 0 -4.799998 2.846680 -0.225899 48 1 0 -3.709128 4.578194 0.483490 49 16 0 -4.442564 1.189212 -0.557127 50 1 0 -5.805688 3.216919 -0.375339 51 6 0 -0.595823 -1.635777 -0.454758 52 1 0 5.814474 -3.212593 0.324045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315614 0.1081053 0.0776408 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.6238010479 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000002 -0.000044 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. SCF Done: E(RB3LYP) = -1909.13172283 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011006 0.000003997 0.000063519 2 6 -0.000000835 0.000003032 -0.000006111 3 6 0.000004588 0.000000251 -0.000008140 4 7 -0.000003243 0.000007954 -0.000085343 5 8 -0.000003589 -0.000001703 -0.000009527 6 6 0.000026226 -0.000008696 0.000033804 7 6 -0.000002177 -0.000007109 -0.000014033 8 1 -0.000004159 0.000006450 0.000003860 9 1 -0.000002345 0.000007985 0.000000503 10 6 -0.000004753 0.000002923 0.000000135 11 1 0.000001660 -0.000002900 0.000003121 12 1 -0.000001416 0.000003549 -0.000005867 13 1 0.000000914 0.000001057 -0.000000464 14 6 -0.000013260 -0.000008362 -0.000006479 15 1 0.000005934 -0.000006340 0.000003839 16 1 0.000006468 0.000003935 -0.000000930 17 1 0.000009094 -0.000003461 -0.000002014 18 1 0.000001031 0.000003821 0.000000839 19 6 -0.000010656 -0.000011590 0.000011372 20 7 0.000008861 -0.000002970 -0.000008904 21 6 -0.000000695 -0.000005737 -0.000002276 22 8 0.000008574 0.000011635 -0.000007148 23 6 -0.000003668 0.000013154 0.000006485 24 6 0.000001827 0.000003295 0.000002963 25 1 -0.000001701 -0.000000386 -0.000001164 26 1 0.000003828 0.000006232 0.000004625 27 6 0.000000279 -0.000002067 -0.000000057 28 1 0.000000141 -0.000000037 0.000000896 29 1 -0.000000272 -0.000000367 0.000001037 30 1 -0.000000943 0.000000125 0.000000425 31 6 0.000002487 -0.000004774 -0.000001844 32 1 -0.000002802 -0.000001970 -0.000000430 33 1 -0.000003472 -0.000003451 -0.000000267 34 1 -0.000000527 -0.000000921 0.000000156 35 1 -0.000000290 -0.000000809 -0.000000616 36 6 0.000007294 -0.000003998 0.000000879 37 6 -0.000000055 0.000005362 0.000010086 38 16 -0.000000813 -0.000001006 -0.000008550 39 6 0.000000402 -0.000001044 0.000007293 40 6 -0.000000868 -0.000003102 -0.000007112 41 1 0.000002105 0.000000865 -0.000004496 42 1 0.000000424 -0.000000620 -0.000001749 43 6 0.000019973 -0.000008170 -0.000006504 44 6 0.000002641 0.000016576 -0.000007151 45 6 -0.000020163 -0.000000805 0.000000621 46 1 -0.000002627 -0.000001322 0.000002239 47 6 0.000001592 -0.000011695 0.000010313 48 1 0.000001335 -0.000000651 -0.000002996 49 16 -0.000005752 -0.000001381 -0.000006069 50 1 -0.000000984 -0.000000955 -0.000000604 51 6 -0.000014754 0.000006277 0.000037473 52 1 0.000000146 -0.000000076 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085343 RMS 0.000011224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027562 RMS 0.000005610 Search for a local minimum. Step number 14 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.86D-07 DEPred=-1.57D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.28D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00122 0.00238 0.00240 0.00275 0.00299 Eigenvalues --- 0.00310 0.00328 0.00405 0.00922 0.01043 Eigenvalues --- 0.01197 0.01356 0.01461 0.01504 0.01580 Eigenvalues --- 0.01609 0.01643 0.01698 0.01743 0.01790 Eigenvalues --- 0.01925 0.01979 0.02018 0.02071 0.02108 Eigenvalues --- 0.02124 0.02149 0.02225 0.02267 0.02296 Eigenvalues --- 0.02553 0.03454 0.03555 0.03663 0.04141 Eigenvalues --- 0.04526 0.04710 0.04945 0.05005 0.05056 Eigenvalues --- 0.05135 0.05366 0.05373 0.05396 0.05412 Eigenvalues --- 0.05483 0.05494 0.05494 0.05526 0.05546 Eigenvalues --- 0.05571 0.09802 0.09936 0.13022 0.13149 Eigenvalues --- 0.15705 0.15881 0.15986 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16011 Eigenvalues --- 0.16013 0.16109 0.16251 0.16771 0.17025 Eigenvalues --- 0.17354 0.17493 0.22131 0.22138 0.22304 Eigenvalues --- 0.23537 0.23795 0.24389 0.24709 0.24937 Eigenvalues --- 0.24973 0.24992 0.24995 0.25022 0.25044 Eigenvalues --- 0.25078 0.25658 0.27662 0.28496 0.28641 Eigenvalues --- 0.28665 0.28739 0.28930 0.29108 0.29867 Eigenvalues --- 0.30975 0.31821 0.31994 0.33536 0.33893 Eigenvalues --- 0.34049 0.34075 0.34079 0.34083 0.34101 Eigenvalues --- 0.34105 0.34125 0.34169 0.34185 0.34232 Eigenvalues --- 0.34267 0.34296 0.34427 0.34583 0.34628 Eigenvalues --- 0.34825 0.34951 0.35333 0.35475 0.35476 Eigenvalues --- 0.35478 0.35746 0.35756 0.36559 0.36840 Eigenvalues --- 0.37204 0.38343 0.38658 0.38924 0.40485 Eigenvalues --- 0.40944 0.41761 0.42194 0.43443 0.44230 Eigenvalues --- 0.44386 0.45163 0.45232 0.46929 0.49442 Eigenvalues --- 0.49712 0.74840 0.76339 0.91176 0.91566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.67246223D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05765 0.23462 -0.27786 -0.15167 0.13726 Iteration 1 RMS(Cart)= 0.00134539 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 0.00000 0.00003 0.00000 0.00003 2.64145 R2 2.63753 -0.00001 0.00000 -0.00002 -0.00002 2.63750 R3 2.73149 -0.00001 -0.00002 -0.00002 -0.00004 2.73145 R4 2.68614 -0.00001 -0.00001 -0.00002 -0.00002 2.68611 R5 2.72985 0.00000 -0.00002 -0.00001 -0.00003 2.72982 R6 2.64178 -0.00001 0.00000 -0.00002 -0.00002 2.64176 R7 2.73006 0.00000 -0.00002 -0.00002 -0.00004 2.73002 R8 2.76539 0.00003 0.00008 0.00004 0.00012 2.76551 R9 2.71027 0.00001 0.00001 0.00002 0.00003 2.71029 R10 2.32556 0.00000 0.00001 0.00000 0.00000 2.32557 R11 2.91790 0.00002 -0.00001 0.00001 -0.00001 2.91789 R12 2.06765 0.00000 -0.00001 0.00000 -0.00001 2.06764 R13 2.06087 0.00000 0.00000 0.00001 0.00000 2.06087 R14 2.90179 -0.00001 0.00004 -0.00002 0.00001 2.90180 R15 2.89817 0.00000 -0.00005 -0.00003 -0.00008 2.89809 R16 2.07275 0.00000 0.00002 0.00001 0.00002 2.07277 R17 2.07516 0.00000 0.00000 0.00000 0.00001 2.07517 R18 2.07054 0.00000 0.00000 0.00000 -0.00001 2.07053 R19 2.07197 0.00000 -0.00002 -0.00001 -0.00002 2.07195 R20 2.07266 0.00001 -0.00001 0.00001 0.00000 2.07265 R21 2.07013 -0.00001 0.00002 0.00000 0.00002 2.07015 R22 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R23 2.71022 0.00000 -0.00002 0.00000 -0.00003 2.71019 R24 2.32550 0.00001 0.00002 0.00001 0.00003 2.32553 R25 2.63764 0.00001 0.00000 0.00002 0.00001 2.63765 R26 2.76548 0.00001 0.00001 0.00002 0.00003 2.76550 R27 2.73154 0.00000 -0.00001 -0.00001 -0.00001 2.73153 R28 2.91798 -0.00001 -0.00001 -0.00001 -0.00001 2.91797 R29 2.06788 0.00000 0.00000 -0.00001 -0.00001 2.06787 R30 2.06086 -0.00001 0.00000 -0.00001 -0.00002 2.06084 R31 2.90176 0.00000 0.00000 0.00000 0.00000 2.90176 R32 2.89809 0.00000 0.00001 0.00000 0.00001 2.89810 R33 2.07260 0.00000 0.00000 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-0.00006 -0.00005 -0.00011 0.00265 D122 3.14023 0.00000 -0.00004 -0.00003 -0.00007 3.14016 D123 -0.00437 0.00000 0.00006 0.00002 0.00008 -0.00429 D124 3.13782 0.00000 0.00001 0.00003 0.00004 3.13787 D125 -3.14139 0.00000 0.00004 0.00000 0.00004 -3.14135 D126 0.00081 0.00000 -0.00001 0.00001 0.00000 0.00081 D127 3.10774 0.00000 0.00005 0.00023 0.00028 3.10802 D128 -0.02072 0.00000 -0.00009 0.00017 0.00008 -0.02064 D129 0.00279 0.00000 -0.00008 0.00003 -0.00005 0.00274 D130 -3.12567 0.00000 -0.00022 -0.00004 -0.00026 -3.12593 D131 -3.10414 0.00000 -0.00005 -0.00026 -0.00030 -3.10444 D132 -0.00028 0.00000 0.00008 -0.00004 0.00004 -0.00024 D133 -0.00470 0.00000 0.00003 0.00001 0.00005 -0.00465 D134 3.13774 0.00000 0.00010 -0.00001 0.00009 3.13783 D135 3.12339 0.00000 0.00018 0.00008 0.00026 3.12365 D136 -0.01736 0.00000 0.00025 0.00005 0.00030 -0.01706 D137 0.00437 0.00000 0.00003 -0.00005 -0.00001 0.00435 D138 3.14130 0.00000 0.00011 0.00001 0.00013 3.14142 D139 -3.13807 0.00000 -0.00004 -0.00002 -0.00006 -3.13813 D140 -0.00114 0.00000 0.00004 0.00004 0.00008 -0.00106 D141 -0.00235 0.00000 -0.00007 0.00005 -0.00001 -0.00236 D142 -3.13975 0.00000 -0.00014 0.00000 -0.00014 -3.13989 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005832 0.001800 NO RMS Displacement 0.001345 0.001200 NO Predicted change in Energy=-1.030598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719024 0.390675 -0.142115 2 6 0 -0.357735 0.604631 0.092305 3 6 0 0.355735 -0.611151 -0.090181 4 7 0 -1.861390 -0.960952 -0.459659 5 8 0 -0.495362 -2.830219 -0.731812 6 6 0 -3.050911 -1.764189 -0.745179 7 6 0 -3.522893 -2.638898 0.436474 8 1 0 -2.778088 -2.420502 -1.577030 9 1 0 -3.854464 -1.115205 -1.095125 10 6 0 -4.681609 -3.530425 -0.033125 11 1 0 -5.550596 -2.928778 -0.331074 12 1 0 -5.005074 -4.201730 0.770136 13 1 0 -4.391171 -4.150206 -0.889675 14 6 0 -3.911822 -1.824427 1.676358 15 1 0 -2.677406 -3.287245 0.697058 16 1 0 -4.780761 -1.184606 1.480024 17 1 0 -3.091060 -1.183076 2.015606 18 1 0 -4.171985 -2.492978 2.505241 19 6 0 0.593449 1.629136 0.456165 20 7 0 1.859749 0.955840 0.457276 21 6 0 1.717647 -0.396084 0.140545 22 8 0 0.492223 2.822805 0.737816 23 6 0 3.047383 1.756162 0.758394 24 6 0 3.522508 2.648824 -0.408534 25 1 0 2.771964 2.400113 1.599163 26 1 0 3.850244 1.102593 1.101260 27 6 0 4.681129 3.531666 0.077353 28 1 0 4.390224 4.136808 0.944169 29 1 0 5.005461 4.216550 -0.714008 30 1 0 5.549718 2.924782 0.365687 31 6 0 3.912867 1.853677 -1.660461 32 1 0 2.678215 3.301958 -0.660505 33 1 0 4.781409 1.210602 -1.473278 34 1 0 4.174143 2.535058 -2.478457 35 1 0 3.092255 1.217997 -2.010590 36 6 0 2.753166 -1.403080 0.085615 37 6 0 2.533818 -2.723771 -0.284699 38 16 0 4.449995 -1.186560 0.516474 39 6 0 4.804885 -2.845849 0.192308 40 6 0 3.694941 -3.532058 -0.225428 41 1 0 1.552119 -3.082190 -0.578345 42 1 0 3.705080 -4.585246 -0.483293 43 6 0 -2.753673 1.398816 -0.093166 44 6 0 -2.538064 2.716212 0.290556 45 6 0 -3.696569 3.527230 0.217590 46 1 0 -1.560353 3.070838 0.601458 47 6 0 -4.800381 2.846448 -0.224546 48 1 0 -3.709205 4.578471 0.483166 49 16 0 -4.442949 1.188931 -0.555396 50 1 0 -5.806240 3.216459 -0.373406 51 6 0 -0.595589 -1.635286 -0.455125 52 1 0 5.813894 -3.212849 0.326607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315614 0.1081069 0.0776426 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.6356082595 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000009 -0.000015 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. SCF Done: E(RB3LYP) = -1909.13172295 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011938 0.000003475 0.000060312 2 6 0.000012895 -0.000006080 0.000003067 3 6 -0.000009404 0.000009665 0.000017611 4 7 -0.000000328 -0.000008634 -0.000037972 5 8 0.000006924 0.000006910 0.000009750 6 6 -0.000016802 0.000018487 0.000017244 7 6 -0.000002029 -0.000025494 0.000008737 8 1 0.000005306 0.000001324 0.000009989 9 1 0.000004255 -0.000005316 -0.000004824 10 6 -0.000005623 0.000016219 -0.000005934 11 1 0.000001021 -0.000004324 0.000003838 12 1 -0.000002909 -0.000002729 -0.000002762 13 1 0.000007187 -0.000003936 0.000004746 14 6 -0.000018593 0.000010015 -0.000027038 15 1 0.000011755 0.000000713 -0.000004727 16 1 0.000007858 0.000002971 0.000001173 17 1 0.000010393 -0.000006519 0.000001370 18 1 0.000003390 0.000000238 0.000006163 19 6 0.000005193 0.000007303 -0.000031226 20 7 -0.000004663 -0.000002114 -0.000006606 21 6 0.000000047 0.000002329 0.000007249 22 8 -0.000002801 -0.000000108 0.000015771 23 6 -0.000005551 0.000001733 0.000010634 24 6 -0.000001022 -0.000003477 0.000000373 25 1 0.000003831 -0.000001106 0.000003021 26 1 -0.000002337 -0.000004420 -0.000001977 27 6 0.000000609 -0.000001260 0.000000250 28 1 -0.000000372 0.000000366 0.000000614 29 1 -0.000000172 0.000000142 0.000000729 30 1 0.000000169 0.000000085 0.000000915 31 6 0.000001306 -0.000000525 0.000001110 32 1 0.000000940 0.000000985 0.000001972 33 1 0.000000575 0.000000631 0.000000059 34 1 -0.000000427 -0.000000011 0.000000858 35 1 -0.000000694 0.000000426 0.000000280 36 6 -0.000000841 -0.000000812 -0.000005894 37 6 -0.000001854 -0.000000703 0.000003283 38 16 0.000001370 0.000003177 -0.000003675 39 6 0.000001045 0.000000686 -0.000000616 40 6 0.000000140 -0.000000743 -0.000000836 41 1 -0.000001238 -0.000000736 -0.000000883 42 1 0.000000063 -0.000000262 -0.000001421 43 6 0.000010381 0.000014641 -0.000026918 44 6 -0.000002670 -0.000006156 -0.000005075 45 6 -0.000004315 0.000000110 0.000007243 46 1 -0.000001236 0.000000789 0.000004724 47 6 0.000000035 0.000001578 0.000011380 48 1 0.000001793 -0.000001109 -0.000005060 49 16 0.000000011 -0.000007214 -0.000001357 50 1 -0.000000546 0.000000596 -0.000003750 51 6 -0.000000045 -0.000011620 -0.000035156 52 1 -0.000000078 -0.000000185 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060312 RMS 0.000009712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034168 RMS 0.000005156 Search for a local minimum. Step number 15 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.22D-07 DEPred=-1.03D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.18D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00100 0.00238 0.00248 0.00269 0.00298 Eigenvalues --- 0.00305 0.00328 0.00394 0.00673 0.01073 Eigenvalues --- 0.01168 0.01358 0.01469 0.01507 0.01578 Eigenvalues --- 0.01624 0.01657 0.01710 0.01762 0.01865 Eigenvalues --- 0.01977 0.02008 0.02035 0.02107 0.02113 Eigenvalues --- 0.02130 0.02211 0.02260 0.02269 0.02391 Eigenvalues --- 0.02591 0.03462 0.03560 0.03991 0.04247 Eigenvalues --- 0.04526 0.04718 0.05006 0.05016 0.05070 Eigenvalues --- 0.05122 0.05367 0.05380 0.05396 0.05409 Eigenvalues --- 0.05491 0.05494 0.05498 0.05536 0.05548 Eigenvalues --- 0.05933 0.09821 0.10097 0.13072 0.13195 Eigenvalues --- 0.15713 0.15986 0.15987 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16013 Eigenvalues --- 0.16035 0.16175 0.16376 0.16777 0.17081 Eigenvalues --- 0.17275 0.17572 0.22131 0.22140 0.22342 Eigenvalues --- 0.23790 0.23958 0.24449 0.24859 0.24936 Eigenvalues --- 0.24990 0.24995 0.25007 0.25026 0.25081 Eigenvalues --- 0.25281 0.25861 0.27800 0.28544 0.28640 Eigenvalues --- 0.28712 0.28840 0.28932 0.29108 0.29918 Eigenvalues --- 0.31058 0.31930 0.31989 0.33643 0.33894 Eigenvalues --- 0.34050 0.34078 0.34083 0.34089 0.34100 Eigenvalues --- 0.34104 0.34157 0.34170 0.34187 0.34230 Eigenvalues --- 0.34274 0.34302 0.34440 0.34584 0.34798 Eigenvalues --- 0.34908 0.35101 0.35334 0.35476 0.35478 Eigenvalues --- 0.35480 0.35746 0.35757 0.36613 0.36832 Eigenvalues --- 0.37336 0.38426 0.38673 0.38917 0.40485 Eigenvalues --- 0.40926 0.41759 0.42002 0.43442 0.44298 Eigenvalues --- 0.44458 0.45177 0.45261 0.46897 0.49441 Eigenvalues --- 0.49619 0.75656 0.78290 0.91317 0.91686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.10857826D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17993 0.14202 -0.32235 -0.11617 0.11657 Iteration 1 RMS(Cart)= 0.00179104 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64145 -0.00001 0.00002 0.00000 0.00002 2.64148 R2 2.63750 0.00000 -0.00001 -0.00001 -0.00002 2.63748 R3 2.73145 0.00001 -0.00001 -0.00001 -0.00002 2.73143 R4 2.68611 0.00000 0.00000 -0.00001 -0.00001 2.68610 R5 2.72982 0.00001 -0.00002 0.00000 -0.00002 2.72981 R6 2.64176 0.00000 0.00001 -0.00001 0.00000 2.64176 R7 2.73002 0.00001 -0.00002 0.00001 -0.00002 2.73000 R8 2.76551 0.00001 0.00008 0.00004 0.00012 2.76563 R9 2.71029 0.00000 0.00001 0.00001 0.00002 2.71031 R10 2.32557 0.00000 0.00001 0.00000 0.00000 2.32557 R11 2.91789 0.00002 -0.00002 0.00004 0.00002 2.91791 R12 2.06764 0.00001 -0.00001 0.00001 0.00000 2.06763 R13 2.06087 0.00000 -0.00001 0.00000 0.00000 2.06087 R14 2.90180 0.00000 0.00002 -0.00001 0.00001 2.90181 R15 2.89809 0.00002 -0.00006 0.00001 -0.00005 2.89804 R16 2.07277 -0.00001 0.00001 -0.00001 0.00001 2.07278 R17 2.07517 0.00000 0.00000 0.00000 0.00000 2.07517 R18 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R19 2.07195 0.00000 -0.00002 0.00000 -0.00001 2.07194 R20 2.07265 0.00001 0.00000 0.00001 0.00000 2.07266 R21 2.07015 -0.00001 0.00002 -0.00001 0.00001 2.07016 R22 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R23 2.71019 0.00000 -0.00003 0.00000 -0.00003 2.71016 R24 2.32553 0.00000 0.00002 0.00000 0.00003 2.32556 R25 2.63765 0.00000 0.00000 0.00000 0.00000 2.63765 R26 2.76550 0.00000 0.00001 0.00000 0.00001 2.76552 R27 2.73153 0.00000 -0.00001 0.00000 -0.00001 2.73152 R28 2.91797 0.00000 0.00000 0.00000 0.00000 2.91796 R29 2.06787 0.00000 -0.00001 -0.00001 -0.00002 2.06785 R30 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R31 2.90176 0.00000 0.00000 0.00000 0.00000 2.90176 R32 2.89810 0.00000 0.00001 0.00001 0.00001 2.89811 R33 2.07259 0.00000 0.00000 0.00001 0.00001 2.07260 R34 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R36 2.07517 0.00000 0.00000 0.00000 0.00000 2.07517 R37 2.07263 0.00000 0.00000 0.00000 0.00001 2.07264 R38 2.07153 0.00000 0.00000 0.00000 0.00000 2.07152 R39 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 R40 2.62493 0.00000 -0.00001 -0.00001 -0.00002 2.62492 R41 3.33351 0.00000 0.00000 -0.00001 -0.00001 3.33350 R42 2.67585 0.00000 0.00000 0.00001 0.00001 2.67586 R43 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R44 3.26451 0.00000 0.00001 0.00001 0.00002 3.26453 R45 2.58924 0.00000 0.00000 0.00000 0.00000 2.58924 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62479 -0.00001 0.00004 0.00001 0.00005 2.62484 R49 3.33330 0.00000 -0.00004 -0.00002 -0.00005 3.33324 R50 2.67595 0.00000 -0.00002 -0.00002 -0.00004 2.67591 R51 2.05132 0.00000 0.00000 0.00001 0.00001 2.05133 R52 2.58923 0.00000 0.00001 0.00002 0.00003 2.58926 R53 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R54 3.26468 0.00000 -0.00003 -0.00001 -0.00005 3.26464 R55 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86056 0.00000 -0.00001 0.00002 0.00002 1.86058 A2 2.19528 -0.00001 0.00000 -0.00004 -0.00004 2.19524 A3 2.22703 0.00000 0.00001 0.00002 0.00003 2.22705 A4 1.91386 0.00000 -0.00001 -0.00001 -0.00002 1.91384 A5 2.48497 0.00000 0.00002 0.00001 0.00003 2.48500 A6 1.88435 0.00000 -0.00001 0.00000 0.00000 1.88434 A7 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A8 1.88415 -0.00001 0.00002 0.00000 0.00002 1.88416 A9 2.48534 0.00001 -0.00002 0.00000 -0.00002 2.48532 A10 2.29006 -0.00001 0.00007 0.00002 0.00009 2.29015 A11 1.94398 0.00000 0.00001 -0.00002 -0.00001 1.94397 A12 2.04871 0.00001 -0.00006 0.00003 -0.00003 2.04867 A13 1.99334 0.00003 -0.00012 0.00003 -0.00009 1.99325 A14 1.84927 -0.00001 -0.00006 0.00001 -0.00006 1.84921 A15 1.91228 -0.00001 -0.00001 -0.00004 -0.00005 1.91223 A16 1.89467 -0.00001 -0.00001 -0.00001 -0.00002 1.89464 A17 1.93633 -0.00001 0.00016 0.00003 0.00019 1.93653 A18 1.87206 0.00000 0.00005 -0.00003 0.00002 1.87208 A19 1.90236 -0.00001 0.00002 -0.00003 0.00000 1.90235 A20 1.97727 0.00001 0.00002 0.00006 0.00008 1.97735 A21 1.85567 0.00000 -0.00009 0.00003 -0.00006 1.85561 A22 1.94359 0.00000 0.00003 -0.00001 0.00002 1.94361 A23 1.88717 0.00000 -0.00004 -0.00005 -0.00009 1.88708 A24 1.89371 0.00000 0.00005 0.00000 0.00005 1.89376 A25 1.94122 0.00001 0.00002 0.00001 0.00003 1.94125 A26 1.93295 -0.00001 -0.00002 -0.00002 -0.00004 1.93291 A27 1.94680 0.00001 -0.00005 0.00001 -0.00005 1.94676 A28 1.87651 0.00000 -0.00002 0.00001 -0.00001 1.87650 A29 1.88321 -0.00001 0.00003 -0.00001 0.00002 1.88324 A30 1.88031 0.00000 0.00004 0.00000 0.00005 1.88036 A31 1.94551 0.00000 0.00001 0.00001 0.00003 1.94553 A32 1.95119 0.00001 0.00001 0.00001 0.00002 1.95121 A33 1.92582 -0.00001 0.00004 0.00001 0.00004 1.92586 A34 1.88334 0.00000 -0.00003 -0.00001 -0.00003 1.88331 A35 1.87874 0.00000 0.00001 -0.00002 -0.00001 1.87873 A36 1.87623 0.00000 -0.00004 -0.00001 -0.00005 1.87618 A37 1.82206 0.00000 0.00001 0.00000 0.00001 1.82207 A38 2.33423 0.00000 -0.00001 -0.00001 -0.00002 2.33421 A39 2.12683 0.00000 0.00000 0.00001 0.00001 2.12684 A40 1.94405 0.00000 0.00000 0.00000 0.00000 1.94405 A41 2.04875 0.00000 -0.00001 0.00000 0.00000 2.04875 A42 2.29029 -0.00001 0.00000 -0.00001 -0.00001 2.29028 A43 1.86047 0.00000 -0.00001 0.00000 0.00000 1.86047 A44 2.19503 0.00002 0.00002 0.00003 0.00005 2.19507 A45 2.22744 -0.00002 -0.00002 -0.00003 -0.00005 2.22739 A46 1.99365 0.00000 -0.00002 0.00000 -0.00002 1.99362 A47 1.85007 0.00000 -0.00001 -0.00006 -0.00007 1.85000 A48 1.91176 0.00000 0.00002 0.00003 0.00004 1.91181 A49 1.89431 0.00000 0.00003 0.00004 0.00007 1.89438 A50 1.93642 0.00000 -0.00003 -0.00003 -0.00005 1.93637 A51 1.87172 0.00000 0.00001 0.00002 0.00004 1.87176 A52 1.90224 0.00000 0.00001 0.00000 0.00001 1.90225 A53 1.97741 0.00000 -0.00003 -0.00003 -0.00005 1.97736 A54 1.85565 0.00000 0.00001 0.00002 0.00004 1.85569 A55 1.94373 0.00000 0.00000 -0.00001 -0.00001 1.94372 A56 1.88721 0.00000 -0.00001 0.00000 -0.00001 1.88720 A57 1.89353 0.00000 0.00001 0.00002 0.00003 1.89356 A58 1.94688 0.00000 -0.00001 0.00000 -0.00001 1.94687 A59 1.93284 0.00000 0.00000 0.00000 0.00000 1.93285 A60 1.94138 0.00000 0.00000 0.00000 0.00000 1.94138 A61 1.88025 0.00000 0.00000 0.00000 0.00001 1.88026 A62 1.88315 0.00000 0.00000 0.00000 0.00000 1.88315 A63 1.87649 0.00000 0.00000 0.00000 0.00000 1.87649 A64 1.94577 0.00000 -0.00002 -0.00002 -0.00003 1.94573 A65 1.92574 0.00000 0.00001 0.00001 0.00002 1.92576 A66 1.95099 0.00000 0.00001 0.00001 0.00002 1.95101 A67 1.87869 0.00000 0.00000 0.00000 0.00000 1.87869 A68 1.88338 0.00000 0.00000 0.00000 0.00000 1.88337 A69 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A70 2.16443 0.00001 0.00003 0.00003 0.00006 2.16449 A71 2.20721 -0.00001 -0.00004 -0.00006 -0.00009 2.20712 A72 1.91104 0.00000 0.00001 0.00001 0.00002 1.91106 A73 1.98459 0.00000 0.00000 -0.00001 -0.00001 1.98458 A74 2.12803 0.00000 -0.00001 0.00000 -0.00001 2.12802 A75 2.17051 0.00000 0.00001 0.00001 0.00001 2.17053 A76 1.60468 0.00000 0.00000 -0.00001 -0.00001 1.60467 A77 1.95178 0.00000 0.00000 0.00000 0.00000 1.95178 A78 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A79 2.24385 0.00000 0.00000 0.00000 0.00000 2.24385 A80 1.97267 0.00000 0.00000 0.00000 0.00000 1.97268 A81 2.15572 0.00000 0.00000 0.00000 0.00000 2.15572 A82 2.15479 0.00000 0.00000 0.00000 0.00000 2.15479 A83 2.16490 0.00000 -0.00003 -0.00005 -0.00008 2.16482 A84 2.20640 0.00000 0.00006 0.00003 0.00009 2.20648 A85 1.91125 0.00001 -0.00002 0.00003 0.00001 1.91125 A86 1.98448 0.00000 0.00001 -0.00002 -0.00001 1.98447 A87 2.12797 0.00000 -0.00002 0.00000 -0.00002 2.12795 A88 2.17066 0.00000 0.00002 0.00002 0.00004 2.17070 A89 1.97267 0.00000 0.00000 0.00000 -0.00001 1.97266 A90 2.15575 0.00000 0.00001 0.00000 0.00001 2.15576 A91 2.15476 0.00000 -0.00001 0.00000 -0.00001 2.15476 A92 1.95177 0.00000 -0.00001 0.00001 0.00001 1.95178 A93 2.24384 0.00000 0.00001 -0.00001 0.00001 2.24385 A94 2.08756 0.00000 -0.00001 -0.00001 -0.00001 2.08754 A95 1.60460 -0.00001 0.00003 -0.00002 0.00001 1.60460 A96 1.82210 0.00000 -0.00001 0.00001 0.00000 1.82210 A97 2.33437 0.00001 0.00000 0.00000 0.00000 2.33437 A98 2.12669 -0.00001 0.00001 -0.00001 0.00000 2.12669 D1 0.00912 0.00000 0.00006 -0.00015 -0.00009 0.00903 D2 -3.13372 0.00000 0.00017 -0.00001 0.00017 -3.13355 D3 -3.10691 -0.00001 0.00006 -0.00021 -0.00015 -3.10705 D4 0.03343 -0.00001 0.00018 -0.00007 0.00011 0.03355 D5 3.09307 0.00001 0.00054 0.00098 0.00153 3.09459 D6 -0.01517 0.00000 -0.00012 0.00010 -0.00003 -0.01520 D7 -0.07470 0.00002 0.00054 0.00104 0.00158 -0.07312 D8 3.10025 0.00001 -0.00013 0.00016 0.00003 3.10028 D9 -0.08255 0.00000 0.00012 0.00044 0.00056 -0.08199 D10 3.01651 0.00000 0.00025 0.00071 0.00097 3.01748 D11 3.08997 0.00000 0.00012 0.00037 0.00049 3.09046 D12 -0.09416 0.00000 0.00026 0.00064 0.00090 -0.09326 D13 3.13863 0.00000 -0.00003 0.00027 0.00024 3.13887 D14 0.00001 0.00000 0.00002 0.00015 0.00017 0.00018 D15 -0.00216 0.00000 -0.00010 0.00017 0.00007 -0.00209 D16 -3.14078 0.00000 -0.00005 0.00006 0.00000 -3.14078 D17 -3.12942 0.00000 -0.00006 -0.00024 -0.00030 -3.12971 D18 0.02448 -0.00001 -0.00008 -0.00064 -0.00072 0.02376 D19 0.01094 0.00000 0.00005 -0.00009 -0.00004 0.01090 D20 -3.11835 -0.00001 0.00003 -0.00050 -0.00047 -3.11881 D21 -0.00790 0.00000 0.00011 -0.00018 -0.00007 -0.00797 D22 3.11115 0.00000 -0.00002 -0.00019 -0.00021 3.11093 D23 3.12906 0.00000 0.00003 0.00000 0.00003 3.12910 D24 -0.03507 0.00000 -0.00010 -0.00001 -0.00011 -0.03518 D25 -0.00879 0.00000 -0.00009 -0.00008 -0.00018 -0.00897 D26 3.12469 -0.00001 -0.00013 -0.00057 -0.00070 3.12399 D27 3.13738 0.00000 -0.00001 -0.00026 -0.00028 3.13710 D28 -0.01232 -0.00001 -0.00006 -0.00075 -0.00080 -0.01313 D29 -1.76958 -0.00001 -0.00052 -0.00096 -0.00148 -1.77106 D30 2.42905 -0.00001 -0.00039 -0.00097 -0.00136 2.42769 D31 0.41472 -0.00001 -0.00040 -0.00093 -0.00133 0.41339 D32 1.33703 0.00000 0.00019 -0.00004 0.00015 1.33718 D33 -0.74752 -0.00001 0.00032 -0.00005 0.00027 -0.74726 D34 -2.76185 0.00000 0.00030 -0.00001 0.00029 -2.76156 D35 0.01491 0.00000 0.00013 -0.00001 0.00013 0.01504 D36 -3.11978 0.00001 0.00017 0.00040 0.00057 -3.11921 D37 -3.09842 -0.00001 -0.00043 -0.00076 -0.00119 -3.09961 D38 0.05007 0.00000 -0.00040 -0.00034 -0.00074 0.04932 D39 -3.04296 0.00000 0.00036 -0.00007 0.00029 -3.04267 D40 1.06590 0.00000 0.00028 -0.00007 0.00021 1.06611 D41 -1.01246 0.00000 0.00027 -0.00013 0.00015 -1.01231 D42 -0.98416 0.00000 0.00019 -0.00005 0.00015 -0.98402 D43 3.12469 0.00001 0.00012 -0.00005 0.00007 3.12475 D44 1.04634 0.00000 0.00011 -0.00011 0.00000 1.04634 D45 1.06871 -0.00001 0.00033 -0.00007 0.00027 1.06898 D46 -1.10563 0.00000 0.00026 -0.00007 0.00019 -1.10544 D47 3.09921 -0.00001 0.00025 -0.00012 0.00013 3.09933 D48 -1.10742 0.00000 0.00043 0.00006 0.00048 -1.10694 D49 3.09012 0.00000 0.00045 0.00006 0.00050 3.09063 D50 0.99601 0.00000 0.00044 0.00006 0.00050 0.99651 D51 1.08656 0.00000 0.00049 0.00010 0.00060 1.08716 D52 -0.99908 0.00000 0.00051 0.00010 0.00062 -0.99846 D53 -3.09319 0.00000 0.00050 0.00011 0.00061 -3.09258 D54 -3.11768 0.00000 0.00054 0.00006 0.00061 -3.11708 D55 1.07986 0.00000 0.00056 0.00006 0.00063 1.08049 D56 -1.01425 0.00000 0.00056 0.00006 0.00062 -1.01363 D57 1.12314 0.00000 0.00034 -0.00001 0.00033 1.12347 D58 -0.98646 0.00000 0.00036 -0.00002 0.00034 -0.98612 D59 -3.07352 -0.00001 0.00038 -0.00003 0.00036 -3.07317 D60 -1.02867 0.00000 0.00027 -0.00001 0.00026 -1.02841 D61 -3.13827 0.00000 0.00029 -0.00002 0.00027 -3.13800 D62 1.05785 0.00000 0.00031 -0.00003 0.00029 1.05814 D63 -3.10370 0.00000 0.00027 0.00006 0.00033 -3.10337 D64 1.06988 0.00000 0.00029 0.00005 0.00034 1.07022 D65 -1.01719 0.00000 0.00031 0.00005 0.00036 -1.01682 D66 -0.01638 0.00000 0.00002 -0.00002 0.00000 -0.01638 D67 3.11217 -0.00001 -0.00036 -0.00073 -0.00109 3.11108 D68 3.11475 0.00001 0.00003 0.00033 0.00036 3.11511 D69 -0.03989 0.00000 -0.00034 -0.00038 -0.00073 -0.04062 D70 0.01536 0.00000 -0.00008 0.00012 0.00004 0.01541 D71 -3.10313 0.00000 0.00006 0.00013 0.00019 -3.10295 D72 -3.11082 0.00001 0.00037 0.00096 0.00133 -3.10950 D73 0.05386 0.00001 0.00050 0.00097 0.00147 0.05533 D74 -1.33514 0.00000 0.00009 -0.00012 -0.00004 -1.33518 D75 0.74969 0.00000 0.00011 -0.00012 -0.00001 0.74968 D76 2.76381 0.00000 0.00012 -0.00011 0.00002 2.76383 D77 1.79029 0.00000 -0.00038 -0.00100 -0.00138 1.78891 D78 -2.40806 0.00000 -0.00036 -0.00099 -0.00135 -2.40941 D79 -0.39394 0.00000 -0.00034 -0.00098 -0.00133 -0.39526 D80 0.06765 0.00000 0.00053 0.00082 0.00135 0.06900 D81 -3.03619 0.00000 0.00070 0.00112 0.00183 -3.03436 D82 -3.10122 0.00000 0.00037 0.00081 0.00118 -3.10004 D83 0.07813 0.00000 0.00054 0.00111 0.00166 0.07978 D84 3.04563 0.00000 -0.00010 -0.00018 -0.00028 3.04535 D85 -1.06303 0.00000 -0.00011 -0.00021 -0.00032 -1.06335 D86 1.01516 0.00000 -0.00011 -0.00019 -0.00029 1.01486 D87 0.98588 0.00000 -0.00010 -0.00013 -0.00023 0.98565 D88 -3.12278 0.00000 -0.00011 -0.00016 -0.00027 -3.12305 D89 -1.04459 0.00000 -0.00010 -0.00014 -0.00024 -1.04483 D90 -1.06642 0.00000 -0.00012 -0.00017 -0.00028 -1.06670 D91 1.10810 0.00000 -0.00013 -0.00020 -0.00032 1.10778 D92 -3.09689 0.00000 -0.00012 -0.00018 -0.00030 -3.09719 D93 -0.99410 0.00000 -0.00017 -0.00013 -0.00030 -0.99440 D94 -3.08813 0.00000 -0.00017 -0.00013 -0.00030 -3.08843 D95 1.10940 0.00000 -0.00017 -0.00013 -0.00031 1.10910 D96 3.09491 0.00000 -0.00014 -0.00009 -0.00023 3.09468 D97 1.00088 0.00000 -0.00015 -0.00009 -0.00024 1.00065 D98 -1.08477 0.00000 -0.00015 -0.00009 -0.00024 -1.08501 D99 1.01609 0.00000 -0.00015 -0.00010 -0.00026 1.01583 D100 -1.07794 0.00000 -0.00016 -0.00010 -0.00026 -1.07820 D101 3.11960 0.00000 -0.00016 -0.00010 -0.00026 3.11933 D102 -1.12421 0.00000 -0.00001 0.00011 0.00010 -1.12411 D103 3.07240 0.00000 -0.00001 0.00012 0.00011 3.07251 D104 0.98548 0.00000 -0.00002 0.00011 0.00008 0.98557 D105 1.02766 0.00000 -0.00002 0.00009 0.00007 1.02773 D106 -1.05892 0.00000 -0.00002 0.00009 0.00008 -1.05884 D107 3.13735 0.00000 -0.00003 0.00008 0.00005 3.13740 D108 3.10271 0.00000 -0.00002 0.00009 0.00007 3.10278 D109 1.01613 0.00000 -0.00002 0.00010 0.00008 1.01621 D110 -1.07079 0.00000 -0.00003 0.00008 0.00005 -1.07073 D111 -3.11142 0.00000 0.00010 0.00023 0.00033 -3.11109 D112 0.01945 0.00000 0.00006 -0.00001 0.00005 0.01951 D113 -0.00204 0.00000 -0.00005 -0.00003 -0.00008 -0.00211 D114 3.12884 0.00000 -0.00009 -0.00026 -0.00036 3.12848 D115 3.10808 0.00000 -0.00014 -0.00019 -0.00033 3.10775 D116 -0.00032 0.00000 0.00001 0.00007 0.00009 -0.00023 D117 0.00414 0.00000 0.00007 -0.00005 0.00002 0.00416 D118 -3.13802 0.00000 0.00004 -0.00001 0.00004 -3.13798 D119 -3.12644 0.00000 0.00011 0.00019 0.00031 -3.12613 D120 0.01459 0.00000 0.00009 0.00024 0.00033 0.01492 D121 0.00265 0.00000 0.00002 -0.00010 -0.00008 0.00257 D122 3.14016 0.00000 -0.00002 -0.00005 -0.00006 3.14009 D123 -0.00429 0.00000 -0.00006 0.00011 0.00005 -0.00424 D124 3.13787 0.00000 -0.00003 0.00006 0.00003 3.13790 D125 -3.14135 0.00000 -0.00001 0.00004 0.00003 -3.14131 D126 0.00081 0.00000 0.00001 0.00000 0.00001 0.00082 D127 3.10802 0.00000 0.00010 0.00012 0.00022 3.10824 D128 -0.02064 0.00000 0.00003 0.00001 0.00004 -0.02060 D129 0.00274 0.00000 -0.00002 -0.00011 -0.00013 0.00260 D130 -3.12593 0.00000 -0.00009 -0.00022 -0.00031 -3.12624 D131 -3.10444 0.00000 -0.00011 -0.00010 -0.00021 -3.10465 D132 -0.00024 0.00000 0.00001 0.00014 0.00015 -0.00009 D133 -0.00465 0.00000 0.00001 0.00002 0.00003 -0.00462 D134 3.13783 0.00000 0.00007 -0.00004 0.00003 3.13786 D135 3.12365 0.00000 0.00009 0.00013 0.00021 3.12386 D136 -0.01706 0.00000 0.00015 0.00007 0.00021 -0.01684 D137 0.00435 0.00000 0.00000 0.00009 0.00009 0.00444 D138 3.14142 0.00000 0.00011 -0.00006 0.00005 3.14147 D139 -3.13813 0.00000 -0.00006 0.00015 0.00009 -3.13804 D140 -0.00106 0.00000 0.00005 0.00000 0.00005 -0.00101 D141 -0.00236 0.00000 0.00000 -0.00014 -0.00014 -0.00250 D142 -3.13989 0.00000 -0.00010 0.00000 -0.00010 -3.13999 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007899 0.001800 NO RMS Displacement 0.001791 0.001200 NO Predicted change in Energy=-8.825598D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718897 0.391007 -0.141640 2 6 0 -0.357561 0.605000 0.092550 3 6 0 0.355863 -0.610800 -0.089947 4 7 0 -1.861304 -0.960610 -0.459159 5 8 0 -0.495194 -2.829704 -0.732163 6 6 0 -3.050703 -1.763627 -0.746135 7 6 0 -3.523152 -2.639540 0.434451 8 1 0 -2.777337 -2.419125 -1.578449 9 1 0 -3.854022 -1.114285 -1.095950 10 6 0 -4.681332 -3.530976 -0.036660 11 1 0 -5.550156 -2.929314 -0.335064 12 1 0 -5.005401 -4.202727 0.765983 13 1 0 -4.389998 -4.150242 -0.893269 14 6 0 -3.912979 -1.826420 1.674909 15 1 0 -2.677648 -3.287959 0.694820 16 1 0 -4.782171 -1.186857 1.478849 17 1 0 -3.092693 -1.184939 2.015075 18 1 0 -4.173099 -2.495826 2.503111 19 6 0 0.593662 1.629464 0.456386 20 7 0 1.859925 0.956131 0.457530 21 6 0 1.717772 -0.395797 0.140840 22 8 0 0.492505 2.823249 0.737636 23 6 0 3.047742 1.756714 0.757262 24 6 0 3.522315 2.648155 -0.410822 25 1 0 2.772694 2.401475 1.597518 26 1 0 3.850786 1.103494 1.100363 27 6 0 4.680941 3.531753 0.073673 28 1 0 4.390122 4.138036 0.939718 29 1 0 5.005083 4.215593 -0.718668 30 1 0 5.549630 2.925333 0.362685 31 6 0 3.912434 1.851599 -1.661935 32 1 0 2.677834 3.300864 -0.663279 33 1 0 4.781101 1.208846 -1.474201 34 1 0 4.173432 2.532048 -2.480795 35 1 0 3.091819 1.215406 -2.011118 36 6 0 2.753263 -1.402830 0.086176 37 6 0 2.534272 -2.723220 -0.285389 38 16 0 4.449495 -1.186808 0.519614 39 6 0 4.804677 -2.845887 0.194629 40 6 0 3.695235 -3.531672 -0.225127 41 1 0 1.552881 -3.081368 -0.580375 42 1 0 3.705624 -4.584666 -0.483772 43 6 0 -2.753523 1.399144 -0.092437 44 6 0 -2.537598 2.716674 0.290739 45 6 0 -3.696149 3.527647 0.218467 46 1 0 -1.559656 3.071325 0.600909 47 6 0 -4.800325 2.846704 -0.222557 48 1 0 -3.708591 4.578972 0.483718 49 16 0 -4.443191 1.189074 -0.553037 50 1 0 -5.806302 3.216660 -0.370754 51 6 0 -0.595475 -1.634914 -0.454875 52 1 0 5.813468 -3.213084 0.330009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315483 0.1081082 0.0776424 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.6211360131 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000006 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. SCF Done: E(RB3LYP) = -1909.13172307 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007839 0.000006464 0.000067754 2 6 0.000019378 -0.000017521 -0.000007129 3 6 -0.000022063 0.000008677 0.000015172 4 7 0.000010100 -0.000027135 -0.000026063 5 8 0.000002728 0.000008632 -0.000003968 6 6 -0.000055501 0.000038976 -0.000008091 7 6 0.000000795 -0.000037607 0.000027565 8 1 0.000010198 -0.000002435 0.000013432 9 1 0.000010061 -0.000010190 -0.000011841 10 6 -0.000004333 0.000024833 -0.000010134 11 1 0.000000452 -0.000005070 0.000002906 12 1 -0.000003404 -0.000007829 0.000000490 13 1 0.000010742 -0.000006604 0.000007649 14 6 -0.000017134 0.000024878 -0.000035387 15 1 0.000013365 0.000008394 -0.000010397 16 1 0.000007213 0.000002080 0.000002950 17 1 0.000008022 -0.000007098 0.000004771 18 1 0.000004605 -0.000003908 0.000009522 19 6 0.000011591 0.000029981 -0.000016403 20 7 -0.000011107 -0.000005513 -0.000010275 21 6 0.000008238 0.000003767 0.000007527 22 8 -0.000012124 -0.000012897 0.000009734 23 6 -0.000000700 0.000000317 0.000008451 24 6 -0.000001030 -0.000006402 0.000001030 25 1 0.000001204 0.000002978 0.000001909 26 1 -0.000000495 -0.000001620 -0.000003362 27 6 -0.000000337 -0.000001828 -0.000000397 28 1 -0.000000859 0.000000618 0.000000318 29 1 0.000000253 0.000000693 0.000000509 30 1 0.000000465 0.000000013 0.000001415 31 6 0.000000706 -0.000000580 -0.000000034 32 1 0.000001542 -0.000000170 0.000002002 33 1 0.000000474 0.000000334 0.000000481 34 1 -0.000000528 0.000000480 0.000000656 35 1 0.000000036 0.000000216 -0.000000079 36 6 -0.000003082 -0.000000685 -0.000008046 37 6 0.000001237 -0.000001020 -0.000004516 38 16 0.000000429 -0.000000568 0.000004190 39 6 0.000001010 0.000000736 -0.000004995 40 6 0.000000325 -0.000000330 0.000004565 41 1 0.000000557 -0.000000044 0.000002719 42 1 -0.000000187 -0.000000063 -0.000001346 43 6 0.000000603 0.000027997 -0.000047702 44 6 -0.000005637 -0.000024442 -0.000003435 45 6 0.000011022 0.000001404 0.000013384 46 1 0.000003224 0.000004649 0.000010774 47 6 -0.000000967 0.000010205 0.000000667 48 1 0.000001261 -0.000000488 -0.000003533 49 16 0.000002728 -0.000013205 0.000011930 50 1 0.000000008 0.000001514 -0.000005589 51 6 0.000002737 -0.000012965 -0.000010483 52 1 0.000000019 -0.000000622 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067754 RMS 0.000013054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047817 RMS 0.000006547 Search for a local minimum. Step number 16 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.14D-07 DEPred=-8.83D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.72D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00077 0.00236 0.00250 0.00261 0.00296 Eigenvalues --- 0.00302 0.00329 0.00385 0.00518 0.01075 Eigenvalues --- 0.01179 0.01368 0.01492 0.01520 0.01575 Eigenvalues --- 0.01636 0.01675 0.01725 0.01786 0.01844 Eigenvalues --- 0.01986 0.02018 0.02038 0.02073 0.02110 Eigenvalues --- 0.02123 0.02186 0.02247 0.02268 0.02478 Eigenvalues --- 0.02846 0.03464 0.03584 0.04064 0.04250 Eigenvalues --- 0.04526 0.04684 0.05003 0.05012 0.05091 Eigenvalues --- 0.05155 0.05368 0.05373 0.05396 0.05409 Eigenvalues --- 0.05494 0.05495 0.05522 0.05533 0.05565 Eigenvalues --- 0.05984 0.09826 0.10334 0.13121 0.13242 Eigenvalues --- 0.15719 0.15987 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16003 0.16013 0.16014 Eigenvalues --- 0.16056 0.16211 0.16467 0.16710 0.17048 Eigenvalues --- 0.17300 0.17672 0.22130 0.22140 0.22317 Eigenvalues --- 0.23790 0.24157 0.24262 0.24850 0.24938 Eigenvalues --- 0.24991 0.24995 0.25002 0.25034 0.25085 Eigenvalues --- 0.25633 0.25847 0.27945 0.28561 0.28645 Eigenvalues --- 0.28720 0.28930 0.29105 0.29154 0.30102 Eigenvalues --- 0.30158 0.31977 0.32015 0.33703 0.33894 Eigenvalues --- 0.34050 0.34078 0.34083 0.34093 0.34102 Eigenvalues --- 0.34103 0.34162 0.34170 0.34188 0.34236 Eigenvalues --- 0.34284 0.34301 0.34440 0.34496 0.34779 Eigenvalues --- 0.34884 0.35011 0.35334 0.35476 0.35478 Eigenvalues --- 0.35491 0.35746 0.35754 0.36643 0.36979 Eigenvalues --- 0.37833 0.38079 0.38775 0.38953 0.40620 Eigenvalues --- 0.40998 0.41762 0.42561 0.43597 0.44416 Eigenvalues --- 0.44803 0.45176 0.45693 0.46475 0.49444 Eigenvalues --- 0.50521 0.78095 0.79860 0.91543 0.92075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.70744943D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69779 -0.27705 -0.46217 -0.11827 0.15969 Iteration 1 RMS(Cart)= 0.00315785 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000343 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 2.64148 0.00000 0.00001 0.00005 0.00006 2.64154 R2 2.63748 0.00000 -0.00003 0.00001 -0.00002 2.63746 R3 2.73143 0.00002 -0.00002 0.00003 0.00001 2.73144 R4 2.68610 0.00001 -0.00002 0.00002 0.00000 2.68610 R5 2.72981 0.00002 -0.00002 0.00004 0.00002 2.72982 R6 2.64176 -0.00001 -0.00001 -0.00003 -0.00004 2.64172 R7 2.73000 0.00001 -0.00002 -0.00001 -0.00004 2.72997 R8 2.76563 -0.00002 0.00012 0.00001 0.00013 2.76576 R9 2.71031 0.00000 0.00002 0.00000 0.00002 2.71033 R10 2.32557 -0.00001 0.00000 -0.00001 -0.00001 2.32556 R11 2.91791 0.00001 0.00002 0.00002 0.00004 2.91794 R12 2.06763 0.00001 0.00000 0.00002 0.00002 2.06765 R13 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 R14 2.90181 0.00000 0.00000 0.00002 0.00002 2.90183 R15 2.89804 0.00002 -0.00005 0.00003 -0.00002 2.89802 R16 2.07278 -0.00001 0.00001 -0.00002 -0.00001 2.07276 R17 2.07517 0.00000 0.00001 0.00000 0.00001 2.07518 R18 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R19 2.07194 0.00001 -0.00001 0.00001 -0.00001 2.07193 R20 2.07266 0.00001 0.00001 0.00001 0.00002 2.07267 R21 2.07016 -0.00001 0.00000 -0.00001 -0.00001 2.07015 R22 2.07155 0.00000 0.00000 -0.00001 -0.00001 2.07153 R23 2.71016 0.00001 -0.00002 0.00000 -0.00002 2.71014 R24 2.32556 -0.00002 0.00003 0.00000 0.00003 2.32559 R25 2.63765 0.00000 0.00001 -0.00002 -0.00001 2.63763 R26 2.76552 0.00000 0.00002 0.00000 0.00002 2.76553 R27 2.73152 0.00000 -0.00001 0.00000 -0.00002 2.73150 R28 2.91796 0.00000 -0.00001 -0.00001 -0.00002 2.91795 R29 2.06785 0.00000 -0.00002 -0.00001 -0.00003 2.06781 R30 2.06084 0.00000 -0.00001 0.00001 0.00000 2.06083 R31 2.90176 0.00000 0.00000 0.00000 0.00000 2.90175 R32 2.89811 0.00000 0.00001 0.00000 0.00001 2.89813 R33 2.07260 0.00000 0.00000 0.00001 0.00001 2.07262 R34 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R36 2.07517 0.00000 0.00000 0.00000 0.00000 2.07517 R37 2.07264 0.00000 0.00001 0.00000 0.00001 2.07265 R38 2.07152 0.00000 0.00000 0.00000 0.00000 2.07153 R39 2.07016 0.00000 0.00000 0.00000 -0.00001 2.07015 R40 2.62492 0.00000 -0.00001 -0.00001 -0.00003 2.62489 R41 3.33350 0.00000 0.00000 -0.00002 -0.00002 3.33348 R42 2.67586 0.00000 0.00001 0.00001 0.00002 2.67587 R43 2.05139 0.00000 -0.00001 0.00000 -0.00001 2.05138 R44 3.26453 0.00000 0.00002 0.00001 0.00003 3.26457 R45 2.58924 0.00000 0.00000 0.00000 0.00000 2.58923 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62484 -0.00002 0.00004 0.00001 0.00005 2.62489 R49 3.33324 0.00001 -0.00006 0.00002 -0.00005 3.33320 R50 2.67591 0.00001 -0.00005 0.00000 -0.00004 2.67587 R51 2.05133 0.00000 0.00001 0.00000 0.00001 2.05134 R52 2.58926 -0.00001 0.00003 0.00000 0.00003 2.58929 R53 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R54 3.26464 0.00001 -0.00004 -0.00001 -0.00006 3.26458 R55 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86058 0.00000 0.00002 -0.00002 0.00000 1.86058 A2 2.19524 0.00002 -0.00004 0.00003 -0.00001 2.19523 A3 2.22705 -0.00001 0.00002 -0.00001 0.00002 2.22707 A4 1.91384 0.00000 -0.00003 -0.00001 -0.00004 1.91380 A5 2.48500 0.00001 0.00002 0.00005 0.00007 2.48507 A6 1.88434 -0.00001 0.00000 -0.00004 -0.00004 1.88431 A7 1.91370 0.00001 0.00000 0.00003 0.00003 1.91372 A8 1.88416 0.00000 0.00002 0.00001 0.00004 1.88420 A9 2.48532 0.00000 -0.00002 -0.00004 -0.00006 2.48526 A10 2.29015 -0.00002 0.00008 0.00002 0.00009 2.29024 A11 1.94397 0.00001 -0.00001 0.00002 0.00001 1.94397 A12 2.04867 0.00002 -0.00002 -0.00001 -0.00003 2.04864 A13 1.99325 0.00005 -0.00008 0.00010 0.00001 1.99326 A14 1.84921 -0.00001 -0.00007 0.00005 -0.00001 1.84920 A15 1.91223 -0.00001 -0.00007 -0.00002 -0.00009 1.91215 A16 1.89464 -0.00001 0.00000 -0.00006 -0.00006 1.89458 A17 1.93653 -0.00003 0.00018 -0.00002 0.00016 1.93669 A18 1.87208 0.00000 0.00003 -0.00006 -0.00003 1.87205 A19 1.90235 -0.00001 -0.00001 -0.00002 -0.00003 1.90232 A20 1.97735 0.00000 0.00007 0.00004 0.00010 1.97746 A21 1.85561 0.00000 -0.00004 0.00001 -0.00003 1.85558 A22 1.94361 0.00000 0.00001 0.00000 0.00001 1.94362 A23 1.88708 0.00000 -0.00010 0.00001 -0.00009 1.88699 A24 1.89376 -0.00001 0.00007 -0.00004 0.00003 1.89378 A25 1.94125 0.00000 0.00004 0.00004 0.00007 1.94132 A26 1.93291 0.00000 -0.00005 -0.00002 -0.00007 1.93283 A27 1.94676 0.00002 -0.00005 0.00004 -0.00001 1.94675 A28 1.87650 0.00000 -0.00001 0.00000 -0.00001 1.87649 A29 1.88324 -0.00001 0.00002 -0.00003 -0.00001 1.88322 A30 1.88036 -0.00001 0.00005 -0.00002 0.00003 1.88039 A31 1.94553 0.00000 0.00002 0.00001 0.00003 1.94556 A32 1.95121 0.00000 0.00002 0.00003 0.00005 1.95126 A33 1.92586 -0.00001 0.00004 -0.00004 0.00001 1.92587 A34 1.88331 0.00000 -0.00004 0.00001 -0.00003 1.88329 A35 1.87873 0.00000 -0.00001 -0.00001 -0.00003 1.87870 A36 1.87618 0.00001 -0.00004 0.00001 -0.00003 1.87615 A37 1.82207 0.00000 0.00001 0.00001 0.00002 1.82209 A38 2.33421 0.00001 -0.00003 0.00004 0.00001 2.33422 A39 2.12684 -0.00001 0.00003 -0.00005 -0.00002 2.12682 A40 1.94405 0.00000 -0.00001 0.00000 -0.00001 1.94404 A41 2.04875 0.00000 0.00000 -0.00001 -0.00001 2.04874 A42 2.29028 0.00000 0.00000 -0.00001 -0.00002 2.29027 A43 1.86047 0.00000 0.00000 0.00000 0.00000 1.86047 A44 2.19507 0.00000 0.00001 0.00002 0.00002 2.19510 A45 2.22739 0.00000 -0.00001 -0.00003 -0.00004 2.22735 A46 1.99362 0.00000 -0.00003 -0.00002 -0.00005 1.99358 A47 1.85000 0.00000 -0.00003 -0.00006 -0.00009 1.84991 A48 1.91181 0.00000 0.00003 0.00005 0.00007 1.91188 A49 1.89438 0.00000 0.00009 0.00001 0.00011 1.89449 A50 1.93637 0.00000 -0.00008 0.00000 -0.00008 1.93628 A51 1.87176 0.00000 0.00003 0.00002 0.00005 1.87181 A52 1.90225 0.00000 0.00001 0.00000 0.00001 1.90226 A53 1.97736 0.00000 -0.00008 0.00000 -0.00008 1.97728 A54 1.85569 0.00000 0.00004 0.00001 0.00005 1.85573 A55 1.94372 0.00000 -0.00001 -0.00001 -0.00001 1.94371 A56 1.88720 0.00000 0.00000 0.00000 0.00000 1.88720 A57 1.89356 0.00000 0.00004 0.00001 0.00004 1.89360 A58 1.94687 0.00000 -0.00001 0.00000 -0.00001 1.94687 A59 1.93285 0.00000 0.00000 0.00000 0.00000 1.93285 A60 1.94138 0.00000 0.00000 0.00000 0.00000 1.94137 A61 1.88026 0.00000 0.00001 0.00000 0.00001 1.88027 A62 1.88315 0.00000 0.00000 0.00000 0.00000 1.88314 A63 1.87649 0.00000 0.00000 0.00000 0.00000 1.87649 A64 1.94573 0.00000 -0.00003 -0.00002 -0.00005 1.94568 A65 1.92576 0.00000 0.00002 0.00000 0.00002 1.92577 A66 1.95101 0.00000 0.00001 0.00002 0.00003 1.95104 A67 1.87869 0.00000 0.00000 0.00000 0.00000 1.87870 A68 1.88337 0.00000 -0.00001 0.00000 -0.00001 1.88337 A69 1.87626 0.00000 0.00001 0.00000 0.00001 1.87627 A70 2.16449 0.00000 0.00003 0.00003 0.00007 2.16456 A71 2.20712 0.00000 -0.00006 -0.00006 -0.00012 2.20700 A72 1.91106 0.00000 0.00002 0.00002 0.00003 1.91109 A73 1.98458 0.00000 -0.00001 -0.00001 -0.00002 1.98456 A74 2.12802 0.00000 -0.00001 0.00000 -0.00002 2.12801 A75 2.17053 0.00000 0.00002 0.00001 0.00003 2.17055 A76 1.60467 0.00000 -0.00001 -0.00001 -0.00002 1.60465 A77 1.95178 0.00000 0.00000 0.00000 0.00000 1.95178 A78 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A79 2.24385 0.00000 0.00000 0.00000 0.00000 2.24384 A80 1.97268 0.00000 0.00000 0.00000 0.00000 1.97268 A81 2.15572 0.00000 0.00000 0.00000 0.00000 2.15572 A82 2.15479 0.00000 0.00000 0.00000 0.00000 2.15478 A83 2.16482 0.00002 -0.00008 0.00001 -0.00007 2.16475 A84 2.20648 -0.00002 0.00007 0.00003 0.00010 2.20658 A85 1.91125 0.00000 0.00002 -0.00003 -0.00001 1.91124 A86 1.98447 0.00000 -0.00002 0.00001 -0.00001 1.98446 A87 2.12795 0.00000 -0.00002 0.00000 -0.00002 2.12793 A88 2.17070 0.00000 0.00004 -0.00001 0.00003 2.17073 A89 1.97266 0.00000 -0.00001 0.00001 0.00000 1.97267 A90 2.15576 0.00000 0.00002 0.00000 0.00002 2.15578 A91 2.15476 0.00000 -0.00001 -0.00001 -0.00002 2.15474 A92 1.95178 0.00000 0.00001 -0.00002 -0.00001 1.95178 A93 2.24385 0.00000 0.00000 0.00000 0.00000 2.24385 A94 2.08754 0.00000 -0.00001 0.00002 0.00000 2.08755 A95 1.60460 0.00000 0.00000 0.00003 0.00002 1.60463 A96 1.82210 0.00000 -0.00001 0.00000 -0.00001 1.82209 A97 2.33437 0.00000 0.00000 0.00000 -0.00001 2.33436 A98 2.12669 0.00000 0.00001 0.00001 0.00002 2.12671 D1 0.00903 0.00000 0.00002 -0.00004 -0.00002 0.00901 D2 -3.13355 0.00000 0.00029 0.00014 0.00044 -3.13312 D3 -3.10705 -0.00001 -0.00023 -0.00026 -0.00049 -3.10755 D4 0.03355 -0.00001 0.00004 -0.00008 -0.00004 0.03350 D5 3.09459 0.00001 0.00151 0.00105 0.00256 3.09715 D6 -0.01520 0.00000 -0.00021 -0.00004 -0.00025 -0.01544 D7 -0.07312 0.00002 0.00177 0.00128 0.00305 -0.07007 D8 3.10028 0.00001 0.00005 0.00019 0.00024 3.10052 D9 -0.08199 0.00001 0.00050 0.00111 0.00161 -0.08038 D10 3.01748 0.00001 0.00082 0.00123 0.00205 3.01953 D11 3.09046 0.00000 0.00019 0.00084 0.00103 3.09149 D12 -0.09326 0.00000 0.00051 0.00096 0.00147 -0.09179 D13 3.13887 0.00000 0.00019 0.00033 0.00053 3.13939 D14 0.00018 0.00000 0.00017 0.00010 0.00027 0.00044 D15 -0.00209 0.00000 0.00002 0.00022 0.00024 -0.00185 D16 -3.14078 0.00000 -0.00001 -0.00002 -0.00002 -3.14080 D17 -3.12971 0.00000 -0.00026 -0.00045 -0.00072 -3.13043 D18 0.02376 0.00000 -0.00050 -0.00058 -0.00108 0.02268 D19 0.01090 0.00000 0.00001 -0.00028 -0.00027 0.01063 D20 -3.11881 0.00000 -0.00023 -0.00040 -0.00063 -3.11945 D21 -0.00797 0.00000 -0.00004 -0.00006 -0.00010 -0.00807 D22 3.11093 0.00000 -0.00011 -0.00037 -0.00048 3.11045 D23 3.12910 0.00000 0.00000 0.00031 0.00031 3.12940 D24 -0.03518 0.00000 -0.00008 0.00000 -0.00008 -0.03526 D25 -0.00897 0.00000 -0.00028 -0.00011 -0.00040 -0.00936 D26 3.12399 0.00000 -0.00057 -0.00018 -0.00075 3.12324 D27 3.13710 0.00000 -0.00032 -0.00048 -0.00080 3.13631 D28 -0.01313 0.00000 -0.00060 -0.00054 -0.00115 -0.01427 D29 -1.77106 0.00000 -0.00149 -0.00148 -0.00297 -1.77403 D30 2.42769 -0.00001 -0.00140 -0.00150 -0.00289 2.42480 D31 0.41339 -0.00001 -0.00137 -0.00145 -0.00281 0.41057 D32 1.33718 0.00000 0.00031 -0.00033 -0.00002 1.33716 D33 -0.74726 -0.00001 0.00041 -0.00035 0.00005 -0.74720 D34 -2.76156 0.00000 0.00043 -0.00030 0.00013 -2.76143 D35 0.01504 0.00000 0.00031 0.00010 0.00040 0.01544 D36 -3.11921 0.00000 0.00055 0.00015 0.00070 -3.11851 D37 -3.09961 -0.00001 -0.00115 -0.00083 -0.00198 -3.10159 D38 0.04932 -0.00001 -0.00091 -0.00077 -0.00168 0.04764 D39 -3.04267 -0.00001 0.00036 -0.00043 -0.00008 -3.04275 D40 1.06611 0.00000 0.00030 -0.00045 -0.00014 1.06596 D41 -1.01231 0.00000 0.00021 -0.00042 -0.00021 -1.01252 D42 -0.98402 0.00001 0.00022 -0.00035 -0.00013 -0.98415 D43 3.12475 0.00001 0.00017 -0.00036 -0.00019 3.12456 D44 1.04634 0.00001 0.00007 -0.00034 -0.00026 1.04608 D45 1.06898 -0.00001 0.00036 -0.00047 -0.00010 1.06887 D46 -1.10544 -0.00001 0.00031 -0.00048 -0.00017 -1.10560 D47 3.09933 -0.00001 0.00022 -0.00046 -0.00024 3.09909 D48 -1.10694 0.00000 0.00051 -0.00016 0.00035 -1.10659 D49 3.09063 0.00000 0.00053 -0.00017 0.00036 3.09099 D50 0.99651 0.00000 0.00053 -0.00015 0.00037 0.99688 D51 1.08716 0.00000 0.00060 -0.00013 0.00047 1.08762 D52 -0.99846 0.00000 0.00062 -0.00014 0.00048 -0.99798 D53 -3.09258 0.00000 0.00061 -0.00012 0.00049 -3.09209 D54 -3.11708 0.00000 0.00062 -0.00017 0.00045 -3.11662 D55 1.08049 -0.00001 0.00064 -0.00018 0.00046 1.08095 D56 -1.01363 0.00000 0.00064 -0.00016 0.00048 -1.01315 D57 1.12347 0.00000 0.00025 0.00004 0.00029 1.12377 D58 -0.98612 0.00000 0.00027 0.00000 0.00027 -0.98585 D59 -3.07317 -0.00001 0.00028 0.00000 0.00028 -3.07289 D60 -1.02841 0.00000 0.00021 0.00004 0.00025 -1.02816 D61 -3.13800 0.00000 0.00023 0.00000 0.00023 -3.13777 D62 1.05814 0.00000 0.00024 0.00000 0.00024 1.05838 D63 -3.10337 0.00000 0.00029 0.00005 0.00033 -3.10304 D64 1.07022 0.00000 0.00030 0.00001 0.00031 1.07053 D65 -1.01682 0.00000 0.00031 0.00001 0.00032 -1.01651 D66 -0.01638 0.00000 -0.00003 0.00025 0.00022 -0.01616 D67 3.11108 0.00000 -0.00097 -0.00074 -0.00171 3.10937 D68 3.11511 0.00000 0.00017 0.00036 0.00053 3.11564 D69 -0.04062 0.00000 -0.00076 -0.00064 -0.00140 -0.04202 D70 0.01541 0.00000 0.00005 -0.00012 -0.00008 0.01533 D71 -3.10295 0.00000 0.00012 0.00019 0.00031 -3.10264 D72 -3.10950 0.00000 0.00115 0.00105 0.00219 -3.10730 D73 0.05533 0.00000 0.00122 0.00136 0.00259 0.05792 D74 -1.33518 0.00000 -0.00019 -0.00006 -0.00025 -1.33543 D75 0.74968 0.00000 -0.00011 -0.00010 -0.00021 0.74947 D76 2.76383 0.00000 -0.00008 -0.00008 -0.00016 2.76366 D77 1.78891 0.00000 -0.00135 -0.00129 -0.00264 1.78628 D78 -2.40941 0.00000 -0.00127 -0.00133 -0.00260 -2.41200 D79 -0.39526 0.00000 -0.00124 -0.00131 -0.00255 -0.39781 D80 0.06900 0.00000 0.00108 0.00140 0.00248 0.07148 D81 -3.03436 0.00000 0.00144 0.00175 0.00319 -3.03117 D82 -3.10004 0.00000 0.00099 0.00103 0.00201 -3.09802 D83 0.07978 0.00000 0.00135 0.00138 0.00273 0.08251 D84 3.04535 0.00000 -0.00024 -0.00013 -0.00037 3.04498 D85 -1.06335 0.00000 -0.00029 -0.00014 -0.00043 -1.06379 D86 1.01486 0.00000 -0.00026 -0.00013 -0.00039 1.01447 D87 0.98565 0.00000 -0.00025 -0.00005 -0.00030 0.98536 D88 -3.12305 0.00000 -0.00030 -0.00006 -0.00036 -3.12341 D89 -1.04483 0.00000 -0.00027 -0.00005 -0.00032 -1.04516 D90 -1.06670 0.00000 -0.00029 -0.00009 -0.00038 -1.06708 D91 1.10778 0.00000 -0.00034 -0.00010 -0.00044 1.10734 D92 -3.09719 0.00000 -0.00032 -0.00009 -0.00040 -3.09759 D93 -0.99440 0.00000 -0.00027 -0.00012 -0.00040 -0.99480 D94 -3.08843 0.00000 -0.00028 -0.00013 -0.00040 -3.08883 D95 1.10910 0.00000 -0.00028 -0.00013 -0.00040 1.10869 D96 3.09468 0.00000 -0.00018 -0.00011 -0.00029 3.09439 D97 1.00065 0.00000 -0.00018 -0.00011 -0.00030 1.00035 D98 -1.08501 0.00000 -0.00018 -0.00011 -0.00030 -1.08531 D99 1.01583 0.00000 -0.00022 -0.00012 -0.00034 1.01550 D100 -1.07820 0.00000 -0.00022 -0.00012 -0.00034 -1.07854 D101 3.11933 0.00000 -0.00023 -0.00012 -0.00034 3.11899 D102 -1.12411 0.00000 0.00009 0.00010 0.00018 -1.12392 D103 3.07251 0.00000 0.00009 0.00011 0.00020 3.07271 D104 0.98557 0.00000 0.00007 0.00009 0.00016 0.98573 D105 1.02773 0.00000 0.00004 0.00009 0.00013 1.02786 D106 -1.05884 0.00000 0.00005 0.00010 0.00014 -1.05870 D107 3.13740 0.00000 0.00002 0.00008 0.00010 3.13751 D108 3.10278 0.00000 0.00006 0.00008 0.00014 3.10293 D109 1.01621 0.00000 0.00007 0.00010 0.00016 1.01637 D110 -1.07073 0.00000 0.00004 0.00008 0.00012 -1.07061 D111 -3.11109 0.00000 0.00027 0.00028 0.00055 -3.11054 D112 0.01951 0.00000 0.00001 0.00016 0.00018 0.01968 D113 -0.00211 0.00000 -0.00004 -0.00002 -0.00006 -0.00217 D114 3.12848 0.00000 -0.00029 -0.00014 -0.00044 3.12805 D115 3.10775 0.00000 -0.00025 -0.00038 -0.00064 3.10711 D116 -0.00023 0.00000 0.00006 -0.00007 -0.00001 -0.00024 D117 0.00416 0.00000 -0.00001 0.00013 0.00013 0.00429 D118 -3.13798 0.00000 0.00001 0.00006 0.00008 -3.13790 D119 -3.12613 0.00000 0.00025 0.00026 0.00051 -3.12562 D120 0.01492 0.00000 0.00027 0.00019 0.00046 0.01538 D121 0.00257 0.00000 -0.00007 0.00015 0.00008 0.00265 D122 3.14009 0.00000 -0.00004 0.00000 -0.00004 3.14005 D123 -0.00424 0.00000 0.00005 -0.00019 -0.00013 -0.00437 D124 3.13790 0.00000 0.00004 -0.00012 -0.00008 3.13781 D125 -3.14131 0.00000 0.00003 -0.00002 0.00000 -3.14131 D126 0.00082 0.00000 0.00001 0.00005 0.00006 0.00088 D127 3.10824 0.00000 0.00024 0.00019 0.00043 3.10867 D128 -0.02060 0.00000 0.00011 0.00007 0.00018 -0.02043 D129 0.00260 0.00000 -0.00004 0.00009 0.00006 0.00266 D130 -3.12624 0.00001 -0.00017 -0.00003 -0.00020 -3.12644 D131 -3.10465 0.00000 -0.00025 -0.00025 -0.00050 -3.10515 D132 -0.00009 0.00000 0.00003 -0.00015 -0.00012 -0.00020 D133 -0.00462 0.00000 0.00003 0.00003 0.00006 -0.00456 D134 3.13786 0.00000 -0.00001 -0.00007 -0.00008 3.13778 D135 3.12386 0.00000 0.00016 0.00016 0.00032 3.12418 D136 -0.01684 -0.00001 0.00012 0.00006 0.00018 -0.01666 D137 0.00444 0.00000 0.00000 -0.00015 -0.00015 0.00429 D138 3.14147 0.00000 0.00002 -0.00008 -0.00006 3.14142 D139 -3.13804 0.00000 0.00004 -0.00005 -0.00001 -3.13805 D140 -0.00101 0.00000 0.00006 0.00002 0.00008 -0.00092 D141 -0.00250 0.00000 -0.00002 0.00017 0.00015 -0.00235 D142 -3.13999 0.00000 -0.00004 0.00011 0.00007 -3.13992 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.014738 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-1.223996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718677 0.391790 -0.141179 2 6 0 -0.357252 0.605879 0.092593 3 6 0 0.356119 -0.609950 -0.089906 4 7 0 -1.861123 -0.959873 -0.458442 5 8 0 -0.494866 -2.828710 -0.732620 6 6 0 -3.050305 -1.762511 -0.747723 7 6 0 -3.523355 -2.640844 0.430849 8 1 0 -2.776323 -2.416376 -1.581131 9 1 0 -3.853395 -1.112529 -1.096860 10 6 0 -4.681219 -3.531392 -0.042748 11 1 0 -5.549824 -2.929225 -0.340781 12 1 0 -5.005899 -4.204509 0.758500 13 1 0 -4.389228 -4.149164 -0.900208 14 6 0 -3.913871 -1.830397 1.672824 15 1 0 -2.677983 -3.289809 0.690258 16 1 0 -4.783183 -1.190669 1.477786 17 1 0 -3.093924 -1.189379 2.014663 18 1 0 -4.174115 -2.501572 2.499546 19 6 0 0.594068 1.630289 0.456363 20 7 0 1.860241 0.956808 0.457821 21 6 0 1.717993 -0.395098 0.141106 22 8 0 0.493086 2.824236 0.737058 23 6 0 3.048353 1.757771 0.755407 24 6 0 3.522408 2.646863 -0.414664 25 1 0 2.773776 2.404105 1.594586 26 1 0 3.851542 1.105128 1.099260 27 6 0 4.681087 3.531606 0.067603 28 1 0 4.390364 4.139926 0.932251 29 1 0 5.005136 4.213574 -0.726388 30 1 0 5.549811 2.925870 0.357947 31 6 0 3.912258 1.847673 -1.664189 32 1 0 2.677769 3.298952 -0.668230 33 1 0 4.780972 1.205332 -1.475236 34 1 0 4.173101 2.526384 -2.484540 35 1 0 3.091597 1.210722 -2.011865 36 6 0 2.753342 -1.402298 0.087057 37 6 0 2.534853 -2.722118 -0.286767 38 16 0 4.448516 -1.187364 0.525111 39 6 0 4.803985 -2.846162 0.198911 40 6 0 3.695420 -3.531015 -0.224655 41 1 0 1.554014 -3.079625 -0.584333 42 1 0 3.706146 -4.583660 -0.484706 43 6 0 -2.753405 1.399798 -0.091294 44 6 0 -2.537039 2.717695 0.290472 45 6 0 -3.695895 3.528335 0.219792 46 1 0 -1.558624 3.072724 0.598723 47 6 0 -4.800784 2.846780 -0.218536 48 1 0 -3.708108 4.579843 0.484328 49 16 0 -4.443862 1.189048 -0.548581 50 1 0 -5.807142 3.216376 -0.365033 51 6 0 -0.595222 -1.634069 -0.454736 52 1 0 5.812314 -3.213862 0.336362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315361 0.1081071 0.0776411 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.5934378203 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 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. SCF Done: E(RB3LYP) = -1909.13172323 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004813 0.000010123 0.000047400 2 6 0.000025178 -0.000019877 0.000002623 3 6 -0.000026924 0.000011867 0.000027447 4 7 0.000021617 -0.000051200 0.000006480 5 8 0.000000724 0.000011091 0.000004296 6 6 -0.000092785 0.000054848 -0.000026950 7 6 0.000002933 -0.000037862 0.000044060 8 1 0.000015508 -0.000007870 0.000014887 9 1 0.000014778 -0.000015711 -0.000019539 10 6 -0.000003125 0.000028802 -0.000013881 11 1 -0.000001988 -0.000002988 -0.000001125 12 1 -0.000002682 -0.000012702 0.000004838 13 1 0.000010769 -0.000007578 0.000008626 14 6 -0.000003998 0.000037651 -0.000032002 15 1 0.000012099 0.000015858 -0.000015328 16 1 0.000002129 -0.000000119 0.000003977 17 1 -0.000000231 -0.000004682 0.000010021 18 1 0.000005310 -0.000008932 0.000008748 19 6 0.000023030 0.000048961 -0.000031338 20 7 -0.000020525 -0.000008216 -0.000004721 21 6 0.000013930 0.000005981 -0.000005917 22 8 -0.000012455 -0.000027460 0.000018610 23 6 0.000003853 -0.000006020 0.000008438 24 6 -0.000002961 -0.000009145 -0.000000116 25 1 0.000000814 0.000004625 0.000002315 26 1 -0.000000459 -0.000002647 -0.000005527 27 6 -0.000001170 -0.000000476 0.000000758 28 1 -0.000001201 0.000000676 0.000000329 29 1 0.000000127 0.000001640 0.000000106 30 1 0.000001166 -0.000000330 0.000002011 31 6 -0.000000649 0.000001434 -0.000000003 32 1 0.000002747 -0.000000013 0.000002454 33 1 0.000000839 0.000000599 0.000000939 34 1 -0.000000618 0.000000602 0.000000550 35 1 0.000000419 0.000000518 0.000000081 36 6 -0.000009294 0.000002319 -0.000000096 37 6 0.000002249 -0.000001244 -0.000005639 38 16 0.000003379 -0.000005270 -0.000001702 39 6 -0.000001580 0.000005610 0.000003721 40 6 0.000002389 -0.000001835 0.000000655 41 1 -0.000000130 -0.000001386 0.000000587 42 1 -0.000000075 -0.000000598 -0.000003258 43 6 -0.000019473 0.000044789 -0.000040439 44 6 -0.000010208 -0.000043950 0.000000622 45 6 0.000027250 0.000001902 0.000006620 46 1 0.000004161 0.000007007 0.000007313 47 6 -0.000009188 0.000023308 0.000006170 48 1 -0.000000567 0.000000030 -0.000002427 49 16 0.000015645 -0.000026241 0.000000099 50 1 -0.000000351 0.000002789 -0.000003220 51 6 0.000014495 -0.000018247 -0.000031930 52 1 -0.000000090 -0.000000430 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092785 RMS 0.000017348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055971 RMS 0.000008030 Search for a local minimum. Step number 17 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.61D-07 DEPred=-1.22D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.17D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00060 0.00232 0.00246 0.00252 0.00293 Eigenvalues --- 0.00300 0.00329 0.00365 0.00485 0.01045 Eigenvalues --- 0.01162 0.01370 0.01481 0.01538 0.01595 Eigenvalues --- 0.01638 0.01658 0.01695 0.01790 0.01926 Eigenvalues --- 0.01987 0.02004 0.02020 0.02077 0.02114 Eigenvalues --- 0.02125 0.02205 0.02253 0.02279 0.02553 Eigenvalues --- 0.02978 0.03466 0.03571 0.04061 0.04272 Eigenvalues --- 0.04526 0.04669 0.04981 0.05010 0.05096 Eigenvalues --- 0.05208 0.05358 0.05370 0.05396 0.05410 Eigenvalues --- 0.05494 0.05495 0.05515 0.05531 0.05564 Eigenvalues --- 0.05864 0.09828 0.10419 0.13128 0.13257 Eigenvalues --- 0.15714 0.15983 0.15988 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16022 0.16145 0.16331 0.16750 0.17069 Eigenvalues --- 0.17431 0.18138 0.22131 0.22140 0.22318 Eigenvalues --- 0.23388 0.23791 0.24190 0.24791 0.24939 Eigenvalues --- 0.24989 0.24992 0.24997 0.25038 0.25089 Eigenvalues --- 0.25284 0.25823 0.28200 0.28572 0.28651 Eigenvalues --- 0.28738 0.28930 0.29050 0.29112 0.29783 Eigenvalues --- 0.30517 0.31975 0.32053 0.33650 0.33894 Eigenvalues --- 0.34049 0.34075 0.34083 0.34096 0.34098 Eigenvalues --- 0.34102 0.34142 0.34169 0.34187 0.34257 Eigenvalues --- 0.34290 0.34297 0.34392 0.34451 0.34735 Eigenvalues --- 0.34861 0.34975 0.35334 0.35476 0.35478 Eigenvalues --- 0.35489 0.35746 0.35755 0.36638 0.37076 Eigenvalues --- 0.37527 0.38433 0.38888 0.39389 0.40635 Eigenvalues --- 0.41132 0.41763 0.43096 0.43628 0.44413 Eigenvalues --- 0.44956 0.45177 0.45926 0.46856 0.49444 Eigenvalues --- 0.51631 0.76817 0.78511 0.91422 0.92590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.75919523D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60312 -0.02698 -0.85242 -0.08994 0.36622 Iteration 1 RMS(Cart)= 0.00383687 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64154 -0.00001 0.00002 0.00001 0.00003 2.64157 R2 2.63746 0.00001 -0.00002 0.00003 0.00001 2.63748 R3 2.73144 0.00001 0.00001 0.00002 0.00004 2.73148 R4 2.68610 0.00001 0.00000 0.00001 0.00000 2.68611 R5 2.72982 0.00002 0.00002 0.00003 0.00005 2.72987 R6 2.64172 -0.00001 -0.00002 -0.00004 -0.00006 2.64165 R7 2.72997 0.00001 0.00000 -0.00002 -0.00002 2.72994 R8 2.76576 -0.00006 0.00007 -0.00007 0.00000 2.76577 R9 2.71033 -0.00001 0.00001 -0.00001 0.00000 2.71033 R10 2.32556 -0.00001 -0.00001 -0.00001 -0.00002 2.32555 R11 2.91794 -0.00002 0.00006 -0.00004 0.00002 2.91796 R12 2.06765 0.00001 0.00002 0.00003 0.00005 2.06770 R13 2.06087 0.00000 0.00000 -0.00002 -0.00002 2.06084 R14 2.90183 0.00000 0.00000 -0.00001 -0.00001 2.90182 R15 2.89802 0.00002 0.00003 0.00002 0.00004 2.89807 R16 2.07276 -0.00002 -0.00002 -0.00003 -0.00005 2.07272 R17 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 R18 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R19 2.07193 0.00001 0.00001 0.00001 0.00002 2.07195 R20 2.07267 0.00000 0.00002 0.00001 0.00003 2.07270 R21 2.07015 -0.00001 -0.00002 0.00000 -0.00003 2.07013 R22 2.07153 0.00000 -0.00001 0.00000 -0.00002 2.07152 R23 2.71014 0.00002 0.00000 0.00003 0.00002 2.71017 R24 2.32559 -0.00003 0.00001 0.00000 0.00001 2.32559 R25 2.63763 -0.00001 -0.00001 -0.00001 -0.00002 2.63761 R26 2.76553 -0.00001 0.00000 0.00000 0.00001 2.76554 R27 2.73150 0.00000 -0.00001 0.00000 -0.00001 2.73149 R28 2.91795 0.00000 -0.00001 -0.00001 -0.00002 2.91793 R29 2.06781 0.00000 -0.00002 -0.00001 -0.00003 2.06779 R30 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R31 2.90175 0.00000 0.00000 0.00000 0.00000 2.90176 R32 2.89813 0.00000 0.00001 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-3.12562 0.00000 0.00024 0.00023 0.00047 -3.12514 D120 0.01538 0.00000 0.00025 0.00024 0.00049 0.01587 D121 0.00265 0.00000 -0.00003 -0.00021 -0.00024 0.00241 D122 3.14005 0.00000 -0.00004 -0.00012 -0.00015 3.13990 D123 -0.00437 0.00000 0.00001 0.00012 0.00013 -0.00424 D124 3.13781 0.00000 0.00001 0.00011 0.00012 3.13793 D125 -3.14131 0.00000 0.00002 0.00001 0.00003 -3.14128 D126 0.00088 0.00000 0.00002 0.00000 0.00002 0.00090 D127 3.10867 0.00000 0.00017 0.00020 0.00037 3.10904 D128 -0.02043 0.00000 0.00010 0.00017 0.00026 -0.02016 D129 0.00266 0.00000 -0.00006 -0.00021 -0.00026 0.00240 D130 -3.12644 0.00000 -0.00013 -0.00024 -0.00037 -3.12681 D131 -3.10515 0.00000 -0.00016 -0.00018 -0.00034 -3.10549 D132 -0.00020 0.00000 0.00007 0.00024 0.00031 0.00010 D133 -0.00456 0.00000 0.00001 0.00005 0.00006 -0.00450 D134 3.13778 0.00000 -0.00013 0.00012 0.00000 3.13777 D135 3.12418 0.00000 0.00008 0.00009 0.00017 3.12435 D136 -0.01666 0.00000 -0.00005 0.00016 0.00010 -0.01656 D137 0.00429 0.00000 0.00004 0.00013 0.00018 0.00447 D138 3.14142 0.00000 -0.00013 0.00003 -0.00010 3.14132 D139 -3.13805 0.00000 0.00018 0.00006 0.00024 -3.13780 D140 -0.00092 0.00000 0.00001 -0.00004 -0.00003 -0.00095 D141 -0.00235 0.00000 -0.00007 -0.00021 -0.00028 -0.00262 D142 -3.13992 0.00000 0.00009 -0.00012 -0.00003 -3.13995 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.016866 0.001800 NO RMS Displacement 0.003837 0.001200 NO Predicted change in Energy=-1.222079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718408 0.392651 -0.140993 2 6 0 -0.356922 0.606877 0.092411 3 6 0 0.356452 -0.608973 -0.089953 4 7 0 -1.860823 -0.959099 -0.457930 5 8 0 -0.494341 -2.827619 -0.733229 6 6 0 -3.049695 -1.761239 -0.749868 7 6 0 -3.523692 -2.642354 0.426257 8 1 0 -2.775219 -2.413173 -1.584659 9 1 0 -3.852564 -1.110491 -1.098052 10 6 0 -4.681759 -3.531089 -0.050224 11 1 0 -5.550106 -2.927809 -0.346758 12 1 0 -5.006841 -4.206391 0.749024 13 1 0 -4.389830 -4.146531 -0.909389 14 6 0 -3.914465 -1.834899 1.670128 15 1 0 -2.678795 -3.292377 0.684451 16 1 0 -4.783393 -1.194255 1.476312 17 1 0 -3.094402 -1.195178 2.014065 18 1 0 -4.175483 -2.508122 2.494928 19 6 0 0.594443 1.631295 0.456150 20 7 0 1.860556 0.957676 0.458032 21 6 0 1.718240 -0.394245 0.141470 22 8 0 0.493637 2.825488 0.735873 23 6 0 3.048980 1.759099 0.753138 24 6 0 3.522695 2.645187 -0.419333 25 1 0 2.774834 2.407484 1.590854 26 1 0 3.852235 1.107168 1.098189 27 6 0 4.681453 3.531232 0.060356 28 1 0 4.390843 4.141948 0.923350 29 1 0 5.005442 4.210993 -0.735551 30 1 0 5.550183 2.926267 0.352282 31 6 0 3.912338 1.842727 -1.666830 32 1 0 2.677965 3.296582 -0.674413 33 1 0 4.780996 1.200783 -1.476246 34 1 0 4.173216 2.519282 -2.488950 35 1 0 3.091594 1.204966 -2.012807 36 6 0 2.753447 -1.401633 0.088329 37 6 0 2.535513 -2.720912 -0.287665 38 16 0 4.447401 -1.187842 0.531565 39 6 0 4.803289 -2.846298 0.203998 40 6 0 3.695665 -3.530258 -0.223450 41 1 0 1.555280 -3.077795 -0.587937 42 1 0 3.706778 -4.582568 -0.484834 43 6 0 -2.753284 1.400478 -0.090001 44 6 0 -2.536314 2.718833 0.289860 45 6 0 -3.695548 3.529094 0.221261 46 1 0 -1.557239 3.074421 0.595377 47 6 0 -4.801381 2.846789 -0.213509 48 1 0 -3.707375 4.580872 0.484747 49 16 0 -4.444944 1.188736 -0.542401 50 1 0 -5.808215 3.215971 -0.357754 51 6 0 -0.594855 -1.633173 -0.454599 52 1 0 5.811132 -3.214487 0.343679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315461 0.1081023 0.0776391 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.5817380561 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000005 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1909.13172341 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006999 0.000003528 -0.000012283 2 6 0.000013717 -0.000011129 0.000010610 3 6 -0.000020608 0.000010459 0.000026955 4 7 0.000025587 -0.000061460 0.000020521 5 8 0.000002941 0.000004583 -0.000002085 6 6 -0.000084757 0.000053532 -0.000024735 7 6 0.000007281 -0.000014502 0.000043343 8 1 0.000011370 -0.000007658 0.000006632 9 1 0.000017244 -0.000005603 -0.000014920 10 6 -0.000001329 0.000013348 -0.000013698 11 1 -0.000004795 0.000001603 -0.000006193 12 1 0.000001299 -0.000012199 0.000007430 13 1 0.000004690 -0.000004532 0.000004218 14 6 0.000015357 0.000028066 -0.000013453 15 1 0.000003332 0.000013097 -0.000014728 16 1 -0.000009037 -0.000006256 0.000002336 17 1 -0.000009948 0.000000472 0.000009728 18 1 0.000003477 -0.000009268 0.000001178 19 6 0.000020340 0.000048751 -0.000000705 20 7 -0.000018373 -0.000005980 -0.000015575 21 6 0.000012890 0.000005686 -0.000014143 22 8 -0.000015743 -0.000031997 0.000010004 23 6 0.000004118 -0.000012902 0.000004822 24 6 -0.000003576 -0.000009669 -0.000002116 25 1 0.000001715 0.000003137 0.000003915 26 1 -0.000002074 -0.000002922 -0.000007354 27 6 -0.000001219 0.000001610 0.000002139 28 1 -0.000001096 0.000000769 0.000000603 29 1 -0.000000027 0.000001411 0.000000083 30 1 0.000001513 -0.000000907 0.000001850 31 6 -0.000001824 0.000003524 0.000001982 32 1 0.000004486 0.000001522 0.000002871 33 1 0.000002149 0.000001538 0.000001014 34 1 -0.000000326 0.000000348 0.000000566 35 1 0.000000303 0.000000384 0.000000431 36 6 -0.000009647 -0.000000551 -0.000010059 37 6 0.000001005 -0.000001851 -0.000003867 38 16 0.000000674 -0.000000344 0.000015251 39 6 -0.000000089 0.000002094 -0.000009209 40 6 0.000002110 0.000000754 0.000005303 41 1 -0.000001403 -0.000001269 0.000003149 42 1 -0.000000295 -0.000000266 -0.000001650 43 6 -0.000025566 0.000029702 -0.000032445 44 6 -0.000010549 -0.000037424 0.000016950 45 6 0.000029661 0.000004527 0.000007156 46 1 0.000005476 0.000007654 0.000001278 47 6 -0.000008192 0.000017055 -0.000015130 48 1 -0.000002819 0.000001256 0.000002939 49 16 0.000014625 -0.000018059 0.000020566 50 1 0.000000747 0.000001191 -0.000002370 51 6 0.000017943 -0.000004022 -0.000016781 52 1 0.000000242 -0.000000832 -0.000002322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084757 RMS 0.000015396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066152 RMS 0.000007747 Search for a local minimum. Step number 18 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.85D-07 DEPred=-1.22D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.40D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00048 0.00223 0.00239 0.00250 0.00291 Eigenvalues --- 0.00300 0.00329 0.00344 0.00484 0.01062 Eigenvalues --- 0.01153 0.01371 0.01467 0.01542 0.01589 Eigenvalues --- 0.01610 0.01644 0.01734 0.01785 0.01951 Eigenvalues --- 0.01983 0.02005 0.02030 0.02101 0.02124 Eigenvalues --- 0.02155 0.02208 0.02252 0.02281 0.02769 Eigenvalues --- 0.03195 0.03466 0.03573 0.04064 0.04283 Eigenvalues --- 0.04526 0.04691 0.04967 0.05010 0.05096 Eigenvalues --- 0.05205 0.05350 0.05371 0.05396 0.05420 Eigenvalues --- 0.05474 0.05494 0.05496 0.05534 0.05562 Eigenvalues --- 0.05647 0.09828 0.10219 0.13070 0.13199 Eigenvalues --- 0.15717 0.15862 0.15987 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16017 0.16122 0.16388 0.16822 0.17074 Eigenvalues --- 0.17470 0.18190 0.22132 0.22148 0.22312 Eigenvalues --- 0.22896 0.23792 0.24221 0.24757 0.24939 Eigenvalues --- 0.24976 0.24991 0.24996 0.25038 0.25099 Eigenvalues --- 0.25141 0.25859 0.27963 0.28594 0.28654 Eigenvalues --- 0.28733 0.28829 0.28932 0.29110 0.29831 Eigenvalues --- 0.30849 0.31940 0.32018 0.33544 0.33894 Eigenvalues --- 0.34049 0.34073 0.34083 0.34094 0.34100 Eigenvalues --- 0.34106 0.34126 0.34169 0.34186 0.34258 Eigenvalues --- 0.34288 0.34309 0.34401 0.34502 0.34672 Eigenvalues --- 0.34863 0.34962 0.35335 0.35476 0.35478 Eigenvalues --- 0.35491 0.35746 0.35755 0.36640 0.37120 Eigenvalues --- 0.37285 0.38510 0.38893 0.39647 0.40604 Eigenvalues --- 0.41238 0.41763 0.43324 0.43685 0.44416 Eigenvalues --- 0.44838 0.45180 0.45532 0.47504 0.49444 Eigenvalues --- 0.51990 0.77298 0.78900 0.91349 0.92563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.18654535D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29628 0.37974 -1.30526 0.12755 0.50169 Iteration 1 RMS(Cart)= 0.00271113 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64157 0.00000 0.00002 -0.00001 0.00001 2.64159 R2 2.63748 0.00000 0.00002 0.00001 0.00002 2.63750 R3 2.73148 0.00001 0.00005 -0.00003 0.00002 2.73149 R4 2.68611 0.00001 0.00002 0.00000 0.00002 2.68612 R5 2.72987 0.00001 0.00005 0.00000 0.00005 2.72992 R6 2.64165 0.00000 -0.00003 -0.00001 -0.00004 2.64162 R7 2.72994 0.00001 0.00000 0.00001 0.00001 2.72995 R8 2.76577 -0.00007 -0.00005 -0.00010 -0.00014 2.76563 R9 2.71033 -0.00002 -0.00001 -0.00002 -0.00003 2.71030 R10 2.32555 -0.00001 -0.00001 0.00000 -0.00001 2.32553 R11 2.91796 -0.00002 0.00002 -0.00002 0.00000 2.91796 R12 2.06770 0.00001 0.00003 0.00001 0.00005 2.06775 R13 2.06084 0.00001 -0.00001 0.00002 0.00001 2.06085 R14 2.90182 0.00000 0.00000 -0.00003 -0.00004 2.90179 R15 2.89807 0.00000 0.00007 -0.00001 0.00006 2.89812 R16 2.07272 -0.00001 -0.00004 -0.00001 -0.00004 2.07267 R17 2.07518 0.00000 0.00000 -0.00001 -0.00001 2.07517 R18 2.07053 0.00000 0.00001 0.00000 0.00001 2.07054 R19 2.07195 0.00001 0.00002 0.00000 0.00002 2.07197 R20 2.07270 -0.00001 0.00002 -0.00003 -0.00001 2.07269 R21 2.07013 0.00000 -0.00003 0.00001 -0.00001 2.07011 R22 2.07152 0.00001 -0.00001 0.00002 0.00000 2.07152 R23 2.71017 0.00001 0.00002 0.00002 0.00004 2.71021 R24 2.32559 -0.00004 -0.00001 -0.00001 -0.00003 2.32557 R25 2.63761 -0.00001 -0.00002 -0.00001 -0.00003 2.63758 R26 2.76554 -0.00001 -0.00001 -0.00001 -0.00002 2.76552 R27 2.73149 0.00001 0.00000 0.00001 0.00001 2.73150 R28 2.91793 0.00000 -0.00001 0.00002 0.00001 2.91794 R29 2.06779 0.00000 -0.00001 -0.00001 -0.00002 2.06777 R30 2.06083 0.00001 0.00001 0.00000 0.00001 2.06085 R31 2.90176 0.00000 0.00000 0.00000 0.00001 2.90176 R32 2.89814 0.00000 0.00000 0.00000 0.00000 2.89814 R33 2.07263 0.00001 0.00001 0.00001 0.00002 2.07265 R34 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07054 R36 2.07517 0.00000 0.00000 0.00000 0.00000 2.07517 R37 2.07266 0.00000 0.00000 0.00000 0.00000 2.07266 R38 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R39 2.07014 0.00000 0.00000 0.00000 -0.00001 2.07014 R40 2.62486 0.00000 -0.00001 0.00000 -0.00001 2.62485 R41 3.33345 0.00000 -0.00002 -0.00001 -0.00003 3.33342 R42 2.67589 0.00000 0.00001 0.00000 0.00001 2.67590 R43 2.05136 0.00000 0.00000 -0.00001 -0.00001 2.05136 R44 3.26460 0.00000 0.00001 0.00000 0.00001 3.26461 R45 2.58923 0.00000 0.00000 0.00000 0.00000 2.58923 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62490 -0.00002 -0.00002 -0.00001 -0.00003 2.62488 R49 3.33322 0.00002 0.00004 0.00004 0.00008 3.33330 R50 2.67585 0.00002 0.00002 0.00000 0.00001 2.67586 R51 2.05135 0.00000 0.00000 0.00001 0.00001 2.05136 R52 2.58929 -0.00002 -0.00001 -0.00001 -0.00002 2.58927 R53 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R54 3.26456 0.00001 0.00001 0.00001 0.00002 3.26457 R55 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A1 1.86056 0.00000 -0.00002 0.00000 -0.00002 1.86055 A2 2.19517 0.00002 0.00000 -0.00001 -0.00001 2.19515 A3 2.22717 -0.00002 0.00004 0.00000 0.00004 2.22721 A4 1.91378 0.00000 0.00000 -0.00001 0.00000 1.91378 A5 2.48513 0.00000 0.00003 0.00000 0.00003 2.48516 A6 1.88427 -0.00001 -0.00003 0.00000 -0.00003 1.88425 A7 1.91375 0.00000 0.00002 0.00000 0.00002 1.91378 A8 1.88423 0.00000 0.00000 0.00000 0.00000 1.88424 A9 2.48519 0.00000 -0.00002 0.00000 -0.00003 2.48517 A10 2.29028 -0.00003 -0.00002 -0.00004 -0.00006 2.29022 A11 1.94399 0.00001 0.00002 0.00000 0.00002 1.94401 A12 2.04865 0.00002 0.00002 0.00005 0.00007 2.04872 A13 1.99343 0.00001 0.00019 -0.00002 0.00017 1.99360 A14 1.84935 0.00001 0.00012 0.00006 0.00018 1.84953 A15 1.91205 0.00000 -0.00003 -0.00002 -0.00005 1.91200 A16 1.89455 -0.00001 -0.00003 -0.00002 -0.00005 1.89450 A17 1.93659 -0.00002 -0.00016 -0.00001 -0.00017 1.93642 A18 1.87195 0.00000 -0.00009 0.00002 -0.00008 1.87188 A19 1.90225 0.00000 -0.00005 0.00003 -0.00003 1.90222 A20 1.97748 -0.00001 -0.00001 -0.00002 -0.00003 1.97745 A21 1.85565 0.00000 0.00009 -0.00001 0.00008 1.85573 A22 1.94361 0.00001 -0.00003 0.00002 -0.00001 1.94360 A23 1.88702 0.00000 0.00005 0.00003 0.00008 1.88710 A24 1.89376 0.00000 -0.00005 -0.00004 -0.00009 1.89367 A25 1.94140 -0.00001 0.00005 -0.00005 -0.00001 1.94140 A26 1.93277 0.00002 -0.00003 0.00005 0.00002 1.93279 A27 1.94681 0.00001 0.00008 -0.00001 0.00007 1.94688 A28 1.87650 0.00000 0.00001 0.00000 0.00001 1.87651 A29 1.88316 0.00000 -0.00006 0.00002 -0.00004 1.88312 A30 1.88036 -0.00001 -0.00005 -0.00001 -0.00007 1.88029 A31 1.94558 0.00000 -0.00001 0.00002 0.00001 1.94559 A32 1.95128 -0.00002 0.00003 -0.00009 -0.00006 1.95122 A33 1.92580 -0.00001 -0.00007 0.00001 -0.00006 1.92574 A34 1.88330 0.00001 0.00003 0.00002 0.00005 1.88335 A35 1.87867 0.00000 -0.00002 0.00002 0.00000 1.87867 A36 1.87618 0.00001 0.00005 0.00003 0.00007 1.87625 A37 1.82209 0.00000 0.00000 0.00000 -0.00001 1.82208 A38 2.33425 0.00001 0.00004 0.00000 0.00004 2.33429 A39 2.12680 -0.00001 -0.00004 0.00001 -0.00003 2.12677 A40 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A41 2.04875 0.00000 0.00001 0.00000 0.00000 2.04875 A42 2.29023 0.00000 -0.00002 -0.00001 -0.00003 2.29020 A43 1.86049 0.00000 0.00001 0.00001 0.00001 1.86050 A44 2.19511 0.00001 0.00001 0.00002 0.00003 2.19514 A45 2.22731 -0.00001 -0.00003 -0.00002 -0.00005 2.22727 A46 1.99355 0.00000 -0.00001 0.00001 0.00000 1.99355 A47 1.84982 0.00000 -0.00004 -0.00005 -0.00010 1.84973 A48 1.91194 0.00000 0.00003 0.00004 0.00006 1.91201 A49 1.89457 -0.00001 0.00000 -0.00002 -0.00003 1.89454 A50 1.93621 0.00001 0.00001 0.00003 0.00004 1.93625 A51 1.87186 0.00000 0.00002 0.00000 0.00002 1.87187 A52 1.90227 0.00000 -0.00001 0.00002 0.00001 1.90228 A53 1.97723 0.00001 0.00002 0.00003 0.00005 1.97728 A54 1.85577 0.00000 0.00000 -0.00001 -0.00001 1.85575 A55 1.94368 0.00000 -0.00001 -0.00002 -0.00003 1.94366 A56 1.88720 0.00000 0.00000 -0.00001 -0.00001 1.88719 A57 1.89363 0.00000 0.00000 -0.00001 -0.00002 1.89362 A58 1.94687 0.00000 0.00001 0.00000 0.00001 1.94688 A59 1.93286 0.00000 0.00000 0.00001 0.00001 1.93287 A60 1.94136 0.00000 -0.00001 -0.00001 -0.00002 1.94134 A61 1.88027 0.00000 0.00000 0.00000 -0.00001 1.88026 A62 1.88314 0.00000 0.00000 0.00000 0.00000 1.88314 A63 1.87650 0.00000 0.00000 0.00000 0.00000 1.87650 A64 1.94563 0.00000 -0.00001 -0.00001 -0.00002 1.94561 A65 1.92578 0.00000 -0.00001 0.00000 -0.00001 1.92577 A66 1.95107 0.00000 0.00001 0.00001 0.00002 1.95109 A67 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A68 1.88337 0.00000 0.00000 0.00000 0.00001 1.88338 A69 1.87628 0.00000 0.00000 0.00000 0.00000 1.87628 A70 2.16462 0.00000 0.00002 0.00002 0.00004 2.16466 A71 2.20688 0.00000 -0.00004 -0.00003 -0.00007 2.20681 A72 1.91113 0.00000 0.00001 0.00000 0.00002 1.91115 A73 1.98455 0.00000 -0.00001 0.00000 -0.00001 1.98453 A74 2.12800 0.00000 0.00000 0.00000 0.00000 2.12800 A75 2.17058 0.00000 0.00001 0.00000 0.00000 2.17058 A76 1.60464 0.00000 -0.00001 0.00000 0.00000 1.60463 A77 1.95178 0.00000 0.00000 0.00000 0.00000 1.95178 A78 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A79 2.24384 0.00000 0.00000 0.00000 0.00000 2.24384 A80 1.97268 0.00000 0.00000 0.00000 0.00000 1.97268 A81 2.15573 0.00000 0.00000 0.00000 0.00001 2.15574 A82 2.15478 0.00000 0.00000 0.00000 -0.00001 2.15477 A83 2.16467 0.00002 0.00001 -0.00002 -0.00001 2.16466 A84 2.20670 -0.00002 0.00001 0.00002 0.00003 2.20673 A85 1.91122 0.00000 -0.00002 0.00001 -0.00001 1.91120 A86 1.98447 0.00000 0.00001 0.00000 0.00001 1.98448 A87 2.12793 0.00001 0.00001 0.00003 0.00004 2.12797 A88 2.17072 -0.00001 -0.00002 -0.00003 -0.00006 2.17066 A89 1.97267 0.00000 0.00001 -0.00001 0.00000 1.97268 A90 2.15579 0.00000 0.00000 -0.00001 -0.00002 2.15577 A91 2.15473 0.00000 -0.00001 0.00002 0.00001 2.15474 A92 1.95177 0.00000 -0.00002 0.00003 0.00001 1.95178 A93 2.24384 0.00000 -0.00001 -0.00001 -0.00002 2.24382 A94 2.08757 0.00000 0.00003 -0.00002 0.00001 2.08757 A95 1.60464 0.00000 0.00001 -0.00003 -0.00002 1.60462 A96 1.82206 0.00000 0.00000 0.00000 -0.00001 1.82206 A97 2.33435 0.00000 0.00001 0.00000 0.00000 2.33436 A98 2.12673 0.00000 0.00000 0.00000 0.00000 2.12673 D1 0.00898 -0.00001 0.00003 -0.00028 -0.00024 0.00873 D2 -3.13263 0.00000 0.00017 -0.00013 0.00004 -3.13260 D3 -3.10851 0.00000 -0.00049 -0.00015 -0.00064 -3.10915 D4 0.03306 0.00000 -0.00036 0.00000 -0.00036 0.03271 D5 3.10006 0.00001 0.00123 0.00079 0.00202 3.10208 D6 -0.01561 0.00001 -0.00002 0.00014 0.00012 -0.01549 D7 -0.06623 0.00000 0.00177 0.00066 0.00243 -0.06380 D8 3.10129 0.00000 0.00051 0.00001 0.00052 3.10182 D9 -0.07787 0.00000 0.00118 0.00076 0.00194 -0.07593 D10 3.02278 0.00000 0.00124 0.00105 0.00229 3.02506 D11 3.09289 0.00001 0.00055 0.00091 0.00146 3.09435 D12 -0.08965 0.00000 0.00061 0.00120 0.00181 -0.08785 D13 3.14002 0.00001 0.00022 0.00040 0.00062 3.14065 D14 0.00067 0.00000 -0.00003 0.00032 0.00028 0.00095 D15 -0.00156 0.00000 0.00014 0.00031 0.00044 -0.00111 D16 -3.14091 0.00000 -0.00012 0.00022 0.00010 -3.14081 D17 -3.13118 -0.00001 -0.00028 -0.00041 -0.00069 -3.13187 D18 0.02113 0.00000 -0.00056 -0.00040 -0.00096 0.02017 D19 0.01039 -0.00001 -0.00015 -0.00026 -0.00041 0.00998 D20 -3.12047 0.00000 -0.00043 -0.00025 -0.00068 -3.12116 D21 -0.00830 0.00000 -0.00007 -0.00022 -0.00029 -0.00858 D22 3.10987 0.00000 -0.00033 -0.00013 -0.00046 3.10940 D23 3.12981 0.00000 0.00033 -0.00008 0.00025 3.13006 D24 -0.03521 0.00000 0.00006 0.00001 0.00007 -0.03514 D25 -0.00967 0.00000 0.00002 -0.00022 -0.00020 -0.00987 D26 3.12218 0.00000 -0.00028 -0.00041 -0.00068 3.12149 D27 3.13537 0.00000 -0.00037 -0.00035 -0.00073 3.13464 D28 -0.01597 -0.00001 -0.00067 -0.00054 -0.00121 -0.01718 D29 -1.77741 0.00000 -0.00163 -0.00104 -0.00267 -1.78008 D30 2.42126 0.00000 -0.00178 -0.00105 -0.00283 2.41842 D31 0.40712 -0.00001 -0.00172 -0.00109 -0.00281 0.40430 D32 1.33699 0.00000 -0.00031 -0.00036 -0.00067 1.33632 D33 -0.74752 0.00000 -0.00047 -0.00037 -0.00084 -0.74836 D34 -2.76167 -0.00001 -0.00041 -0.00041 -0.00082 -2.76248 D35 0.01574 0.00000 0.00000 0.00005 0.00005 0.01579 D36 -3.11757 0.00000 0.00025 0.00021 0.00046 -3.11711 D37 -3.10390 0.00000 -0.00106 -0.00050 -0.00156 -3.10546 D38 0.04598 0.00000 -0.00081 -0.00034 -0.00115 0.04484 D39 -3.04346 -0.00001 -0.00071 -0.00006 -0.00077 -3.04424 D40 1.06530 -0.00001 -0.00063 -0.00009 -0.00072 1.06458 D41 -1.01321 0.00000 -0.00063 -0.00002 -0.00065 -1.01386 D42 -0.98459 0.00001 -0.00046 -0.00001 -0.00047 -0.98507 D43 3.12417 0.00000 -0.00038 -0.00004 -0.00042 3.12375 D44 1.04566 0.00001 -0.00038 0.00003 -0.00034 1.04531 D45 1.06823 -0.00001 -0.00069 -0.00001 -0.00070 1.06753 D46 -1.10619 -0.00001 -0.00061 -0.00003 -0.00065 -1.10683 D47 3.09848 0.00000 -0.00061 0.00004 -0.00057 3.09791 D48 -1.10699 0.00000 -0.00049 -0.00044 -0.00094 -1.10793 D49 3.09057 0.00000 -0.00052 -0.00045 -0.00097 3.08960 D50 0.99651 0.00000 -0.00049 -0.00046 -0.00095 0.99556 D51 1.08719 0.00000 -0.00056 -0.00044 -0.00100 1.08619 D52 -0.99844 -0.00001 -0.00058 -0.00045 -0.00103 -0.99947 D53 -3.09250 -0.00001 -0.00055 -0.00046 -0.00101 -3.09351 D54 -3.11708 0.00000 -0.00060 -0.00046 -0.00106 -3.11814 D55 1.08048 -0.00001 -0.00063 -0.00047 -0.00109 1.07939 D56 -1.01358 -0.00001 -0.00059 -0.00048 -0.00107 -1.01466 D57 1.12372 0.00000 -0.00025 0.00006 -0.00019 1.12353 D58 -0.98594 0.00000 -0.00030 0.00008 -0.00022 -0.98616 D59 -3.07299 0.00000 -0.00033 0.00011 -0.00022 -3.07322 D60 -1.02811 0.00000 -0.00016 0.00003 -0.00013 -1.02824 D61 -3.13777 0.00000 -0.00021 0.00005 -0.00015 -3.13793 D62 1.05836 0.00000 -0.00024 0.00008 -0.00016 1.05820 D63 -3.10301 0.00000 -0.00018 0.00001 -0.00017 -3.10317 D64 1.07052 0.00000 -0.00023 0.00003 -0.00019 1.07032 D65 -1.01653 0.00000 -0.00026 0.00006 -0.00020 -1.01674 D66 -0.01605 0.00000 0.00011 0.00013 0.00024 -0.01581 D67 3.10736 0.00000 -0.00064 -0.00036 -0.00100 3.10636 D68 3.11641 0.00000 0.00035 0.00013 0.00048 3.11689 D69 -0.04336 0.00000 -0.00040 -0.00037 -0.00077 -0.04412 D70 0.01540 0.00000 -0.00003 0.00005 0.00002 0.01542 D71 -3.10220 0.00000 0.00024 -0.00004 0.00020 -3.10200 D72 -3.10474 0.00000 0.00086 0.00063 0.00149 -3.10325 D73 0.06086 0.00000 0.00113 0.00054 0.00167 0.06252 D74 -1.33599 0.00001 -0.00013 0.00003 -0.00011 -1.33609 D75 0.74895 0.00000 -0.00017 -0.00004 -0.00021 0.74874 D76 2.76318 0.00000 -0.00016 -0.00005 -0.00021 2.76297 D77 1.78310 0.00001 -0.00107 -0.00058 -0.00165 1.78146 D78 -2.41515 0.00000 -0.00110 -0.00064 -0.00175 -2.41690 D79 -0.40092 0.00000 -0.00110 -0.00066 -0.00175 -0.40267 D80 0.07400 0.00000 0.00100 0.00026 0.00126 0.07526 D81 -3.02774 -0.00001 0.00125 0.00038 0.00163 -3.02611 D82 -3.09594 0.00000 0.00068 0.00037 0.00105 -3.09490 D83 0.08551 -0.00001 0.00092 0.00049 0.00141 0.08693 D84 3.04463 0.00000 -0.00003 -0.00009 -0.00013 3.04450 D85 -1.06420 0.00000 -0.00004 -0.00008 -0.00012 -1.06432 D86 1.01410 0.00000 -0.00003 -0.00008 -0.00012 1.01398 D87 0.98508 0.00000 0.00003 -0.00001 0.00001 0.98509 D88 -3.12375 0.00000 0.00003 0.00000 0.00002 -3.12373 D89 -1.04546 0.00000 0.00003 -0.00001 0.00002 -1.04544 D90 -1.06742 0.00000 0.00000 -0.00002 -0.00001 -1.06744 D91 1.10693 0.00000 0.00000 0.00000 0.00000 1.10693 D92 -3.09796 0.00000 0.00000 -0.00001 0.00000 -3.09796 D93 -0.99504 0.00000 0.00001 0.00001 0.00002 -0.99502 D94 -3.08908 0.00000 0.00001 0.00001 0.00001 -3.08907 D95 1.10844 0.00000 0.00001 0.00000 0.00001 1.10845 D96 3.09422 0.00000 0.00000 -0.00003 -0.00003 3.09418 D97 1.00017 0.00000 0.00000 -0.00003 -0.00004 1.00013 D98 -1.08549 0.00000 0.00000 -0.00004 -0.00004 -1.08553 D99 1.01529 0.00000 0.00000 0.00000 0.00001 1.01530 D100 -1.07875 0.00000 0.00000 0.00000 0.00000 -1.07875 D101 3.11878 0.00000 0.00000 -0.00001 0.00000 3.11877 D102 -1.12367 0.00000 0.00008 0.00005 0.00013 -1.12355 D103 3.07298 0.00000 0.00009 0.00005 0.00014 3.07313 D104 0.98597 0.00000 0.00009 0.00005 0.00013 0.98610 D105 1.02806 0.00000 0.00008 0.00008 0.00016 1.02821 D106 -1.05847 0.00000 0.00009 0.00008 0.00017 -1.05830 D107 3.13770 0.00000 0.00008 0.00008 0.00016 3.13786 D108 3.10314 0.00000 0.00008 0.00005 0.00012 3.10326 D109 1.01661 0.00000 0.00009 0.00005 0.00014 1.01675 D110 -1.07041 0.00000 0.00008 0.00005 0.00013 -1.07027 D111 -3.11002 0.00000 0.00018 0.00023 0.00041 -3.10961 D112 0.01983 0.00000 0.00013 -0.00002 0.00011 0.01994 D113 -0.00244 0.00000 -0.00003 0.00012 0.00009 -0.00235 D114 3.12741 0.00000 -0.00008 -0.00012 -0.00021 3.12721 D115 3.10659 0.00000 -0.00025 -0.00020 -0.00045 3.10614 D116 0.00005 -0.00001 -0.00003 -0.00009 -0.00013 -0.00008 D117 0.00438 0.00000 0.00010 -0.00010 0.00000 0.00439 D118 -3.13779 0.00000 0.00004 -0.00011 -0.00007 -3.13786 D119 -3.12514 0.00000 0.00015 0.00016 0.00031 -3.12483 D120 0.01587 0.00000 0.00009 0.00015 0.00024 0.01610 D121 0.00241 0.00001 0.00009 0.00004 0.00013 0.00254 D122 3.13990 0.00000 0.00000 0.00007 0.00007 3.13997 D123 -0.00424 0.00000 -0.00013 0.00002 -0.00010 -0.00435 D124 3.13793 0.00000 -0.00006 0.00004 -0.00003 3.13790 D125 -3.14128 0.00000 -0.00003 0.00000 -0.00003 -3.14131 D126 0.00090 0.00000 0.00004 0.00001 0.00004 0.00094 D127 3.10904 0.00000 0.00012 0.00025 0.00038 3.10942 D128 -0.02016 0.00000 0.00013 -0.00001 0.00013 -0.02004 D129 0.00240 0.00000 0.00007 0.00001 0.00008 0.00248 D130 -3.12681 0.00000 0.00008 -0.00025 -0.00017 -3.12698 D131 -3.10549 0.00000 -0.00016 -0.00027 -0.00043 -3.10592 D132 0.00010 -0.00001 -0.00010 -0.00002 -0.00013 -0.00002 D133 -0.00450 0.00000 0.00002 0.00001 0.00003 -0.00447 D134 3.13777 0.00000 -0.00012 0.00003 -0.00009 3.13768 D135 3.12435 0.00000 0.00000 0.00028 0.00029 3.12464 D136 -0.01656 0.00000 -0.00013 0.00030 0.00016 -0.01639 D137 0.00447 -0.00001 -0.00010 -0.00003 -0.00013 0.00435 D138 3.14132 0.00000 -0.00016 0.00002 -0.00014 3.14118 D139 -3.13780 0.00000 0.00004 -0.00004 0.00000 -3.13781 D140 -0.00095 0.00000 -0.00002 0.00000 -0.00002 -0.00097 D141 -0.00262 0.00001 0.00012 0.00003 0.00014 -0.00248 D142 -3.13995 0.00000 0.00017 -0.00002 0.00016 -3.13979 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012455 0.001800 NO RMS Displacement 0.002711 0.001200 NO Predicted change in Energy=-8.613223D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718261 0.393355 -0.140801 2 6 0 -0.356698 0.607613 0.092165 3 6 0 0.356601 -0.608304 -0.090113 4 7 0 -1.860727 -0.958413 -0.457691 5 8 0 -0.494274 -2.826821 -0.733721 6 6 0 -3.049441 -1.760008 -0.751384 7 6 0 -3.523778 -2.643551 0.422781 8 1 0 -2.775019 -2.410259 -1.587536 9 1 0 -3.852309 -1.108562 -1.098277 10 6 0 -4.682418 -3.530483 -0.055601 11 1 0 -5.550775 -2.926045 -0.349720 12 1 0 -5.007166 -4.208138 0.741795 13 1 0 -4.391325 -4.143439 -0.916839 14 6 0 -3.913959 -1.838679 1.668548 15 1 0 -2.679244 -3.294593 0.679498 16 1 0 -4.782431 -1.196970 1.476242 17 1 0 -3.093391 -1.200383 2.013904 18 1 0 -4.175458 -2.513674 2.491747 19 6 0 0.594804 1.632036 0.455633 20 7 0 1.860814 0.958179 0.457986 21 6 0 1.718339 -0.393765 0.141657 22 8 0 0.494244 2.826409 0.734615 23 6 0 3.049474 1.759757 0.751672 24 6 0 3.523070 2.644127 -0.422149 25 1 0 2.775553 2.409383 1.588488 26 1 0 3.852695 1.108200 1.097524 27 6 0 4.682018 3.530730 0.056051 28 1 0 4.391658 4.142700 0.918241 29 1 0 5.005931 4.209334 -0.740876 30 1 0 5.550730 2.926071 0.348657 31 6 0 3.912395 1.839913 -1.668616 32 1 0 2.678352 3.295259 -0.677983 33 1 0 4.780945 1.198055 -1.477257 34 1 0 4.173329 2.515320 -2.491665 35 1 0 3.091490 1.201857 -2.013657 36 6 0 2.753393 -1.401357 0.089230 37 6 0 2.535679 -2.720397 -0.287707 38 16 0 4.446712 -1.188192 0.535125 39 6 0 4.802632 -2.846641 0.207536 40 6 0 3.695504 -3.530100 -0.221996 41 1 0 1.555771 -3.076927 -0.589444 42 1 0 3.706735 -4.582312 -0.483770 43 6 0 -2.753199 1.401091 -0.089021 44 6 0 -2.535747 2.719840 0.289141 45 6 0 -3.695309 3.529784 0.222218 46 1 0 -1.556181 3.075937 0.592496 47 6 0 -4.801903 2.846827 -0.209552 48 1 0 -3.706818 4.581785 0.484826 49 16 0 -4.445771 1.188573 -0.537804 50 1 0 -5.809142 3.215642 -0.351899 51 6 0 -0.594779 -1.632490 -0.454619 52 1 0 5.810140 -3.215184 0.348693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315467 0.1081004 0.0776365 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.5697972364 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000007 0.000024 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. SCF Done: E(RB3LYP) = -1909.13172352 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007367 0.000007138 -0.000013999 2 6 -0.000001761 0.000000267 0.000018560 3 6 -0.000008390 0.000004253 0.000018730 4 7 0.000012350 -0.000040710 -0.000000662 5 8 -0.000001664 -0.000002019 -0.000003862 6 6 -0.000042390 0.000024794 -0.000006060 7 6 0.000005460 0.000000583 0.000019901 8 1 0.000007874 -0.000006203 0.000001736 9 1 0.000004220 -0.000006714 -0.000008843 10 6 0.000001564 -0.000002116 -0.000005718 11 1 -0.000002268 0.000003087 -0.000006196 12 1 0.000002566 -0.000004972 0.000005198 13 1 -0.000000834 -0.000000892 -0.000000696 14 6 0.000018293 0.000011627 0.000005959 15 1 -0.000002714 0.000007137 -0.000006384 16 1 -0.000008631 -0.000003832 0.000000068 17 1 -0.000011331 0.000004315 0.000003883 18 1 0.000000383 -0.000003274 -0.000002943 19 6 0.000013948 0.000016055 -0.000014156 20 7 -0.000011491 -0.000004888 -0.000008089 21 6 0.000005019 0.000005949 -0.000001547 22 8 -0.000008326 -0.000016039 0.000008121 23 6 0.000005486 -0.000005733 -0.000000993 24 6 -0.000000947 -0.000004049 -0.000000119 25 1 -0.000001753 0.000003253 0.000000548 26 1 0.000000236 -0.000000670 -0.000002595 27 6 -0.000001078 0.000000774 0.000001179 28 1 -0.000000675 0.000000544 0.000000727 29 1 0.000000404 0.000000099 0.000000455 30 1 0.000000395 -0.000000722 0.000001061 31 6 -0.000001412 0.000001286 0.000000615 32 1 0.000002384 0.000000187 0.000001039 33 1 0.000000291 -0.000000417 0.000000947 34 1 -0.000000176 -0.000000387 0.000000025 35 1 0.000000497 -0.000000918 0.000000306 36 6 -0.000005880 0.000002924 0.000002421 37 6 0.000002879 -0.000004582 -0.000014257 38 16 0.000001127 -0.000002067 0.000003098 39 6 -0.000001272 0.000002769 -0.000000889 40 6 0.000001797 0.000000589 0.000002499 41 1 0.000000162 -0.000000289 0.000004350 42 1 -0.000000019 -0.000000250 -0.000001018 43 6 -0.000022744 0.000011507 0.000001421 44 6 -0.000004573 -0.000021825 0.000008879 45 6 0.000022033 0.000001972 -0.000000949 46 1 0.000003456 0.000003117 -0.000001905 47 6 -0.000004936 0.000013006 -0.000007347 48 1 -0.000002317 0.000001092 0.000004576 49 16 0.000013359 -0.000001675 -0.000002101 50 1 0.000000756 0.000001116 0.000002516 51 6 0.000013335 0.000005731 -0.000007544 52 1 -0.000000060 0.000000073 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042390 RMS 0.000008524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033759 RMS 0.000004701 Search for a local minimum. Step number 19 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.06D-07 DEPred=-8.61D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.87D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00049 0.00210 0.00239 0.00250 0.00287 Eigenvalues --- 0.00299 0.00322 0.00330 0.00485 0.01047 Eigenvalues --- 0.01160 0.01372 0.01428 0.01541 0.01560 Eigenvalues --- 0.01614 0.01645 0.01752 0.01810 0.01978 Eigenvalues --- 0.01998 0.02018 0.02057 0.02104 0.02135 Eigenvalues --- 0.02176 0.02241 0.02260 0.02282 0.02911 Eigenvalues --- 0.03307 0.03471 0.03586 0.04063 0.04300 Eigenvalues --- 0.04526 0.04742 0.04935 0.05011 0.05099 Eigenvalues --- 0.05119 0.05357 0.05375 0.05396 0.05413 Eigenvalues --- 0.05446 0.05494 0.05497 0.05536 0.05574 Eigenvalues --- 0.05608 0.09829 0.09948 0.13013 0.13179 Eigenvalues --- 0.15717 0.15824 0.15987 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16017 0.16155 0.16413 0.16843 0.17093 Eigenvalues --- 0.17511 0.17747 0.22131 0.22144 0.22376 Eigenvalues --- 0.23212 0.23793 0.24354 0.24704 0.24942 Eigenvalues --- 0.24955 0.24991 0.24996 0.25040 0.25102 Eigenvalues --- 0.25162 0.25870 0.27622 0.28606 0.28653 Eigenvalues --- 0.28740 0.28746 0.28933 0.29110 0.29926 Eigenvalues --- 0.31122 0.31837 0.31995 0.33480 0.33894 Eigenvalues --- 0.34049 0.34073 0.34083 0.34092 0.34101 Eigenvalues --- 0.34108 0.34124 0.34170 0.34187 0.34246 Eigenvalues --- 0.34282 0.34306 0.34417 0.34555 0.34675 Eigenvalues --- 0.34855 0.34978 0.35336 0.35476 0.35478 Eigenvalues --- 0.35496 0.35746 0.35756 0.36629 0.37042 Eigenvalues --- 0.37151 0.38535 0.38907 0.39307 0.40586 Eigenvalues --- 0.41254 0.41763 0.43122 0.43461 0.44286 Eigenvalues --- 0.44509 0.45176 0.45284 0.47884 0.49444 Eigenvalues --- 0.50926 0.78115 0.79221 0.91260 0.92027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.26623196D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16992 0.05948 -0.40647 -0.12099 0.29806 Iteration 1 RMS(Cart)= 0.00060492 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64159 0.00000 -0.00001 0.00002 0.00001 2.64160 R2 2.63750 0.00002 0.00002 0.00002 0.00004 2.63754 R3 2.73149 0.00001 0.00002 0.00000 0.00002 2.73151 R4 2.68612 0.00000 0.00001 0.00000 0.00000 2.68612 R5 2.72992 0.00000 0.00002 0.00000 0.00002 2.72995 R6 2.64162 0.00000 -0.00001 0.00000 -0.00001 2.64161 R7 2.72995 0.00000 0.00001 -0.00001 0.00000 2.72995 R8 2.76563 -0.00003 -0.00008 -0.00002 -0.00010 2.76553 R9 2.71030 -0.00001 -0.00001 -0.00002 -0.00003 2.71027 R10 2.32553 0.00000 0.00000 0.00000 0.00000 2.32553 R11 2.91796 -0.00002 -0.00001 -0.00001 -0.00001 2.91795 R12 2.06775 0.00000 0.00002 0.00000 0.00002 2.06777 R13 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R14 2.90179 0.00000 -0.00002 0.00000 -0.00001 2.90177 R15 2.89812 0.00000 0.00004 -0.00001 0.00003 2.89815 R16 2.07267 0.00000 -0.00002 0.00000 -0.00002 2.07266 R17 2.07517 0.00000 0.00000 0.00000 0.00000 2.07516 R18 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R19 2.07197 0.00000 0.00001 0.00000 0.00001 2.07198 R20 2.07269 -0.00001 0.00000 -0.00002 -0.00002 2.07267 R21 2.07011 0.00001 -0.00001 0.00002 0.00001 2.07012 R22 2.07152 0.00000 0.00000 0.00001 0.00001 2.07153 R23 2.71021 0.00001 0.00002 0.00000 0.00002 2.71023 R24 2.32557 -0.00002 -0.00002 -0.00001 -0.00002 2.32555 R25 2.63758 -0.00001 -0.00001 -0.00001 -0.00002 2.63757 R26 2.76552 -0.00001 -0.00001 -0.00001 -0.00002 2.76550 R27 2.73150 0.00000 0.00001 0.00000 0.00001 2.73151 R28 2.91794 0.00000 0.00000 0.00000 0.00000 2.91794 R29 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R30 2.06085 0.00000 0.00000 0.00000 0.00001 2.06085 R31 2.90176 0.00000 0.00000 0.00000 0.00000 2.90176 R32 2.89814 0.00000 0.00000 0.00000 0.00000 2.89813 R33 2.07265 0.00000 0.00000 0.00001 0.00001 2.07266 R34 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R35 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R36 2.07517 0.00000 0.00000 0.00000 0.00000 2.07517 R37 2.07266 0.00000 0.00000 0.00000 0.00000 2.07266 R38 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R39 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R40 2.62485 0.00000 0.00000 0.00000 0.00000 2.62485 R41 3.33342 0.00000 -0.00001 0.00000 -0.00001 3.33341 R42 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R43 2.05136 0.00000 0.00000 0.00000 0.00000 2.05136 R44 3.26461 0.00000 0.00000 0.00000 -0.00001 3.26460 R45 2.58923 0.00000 0.00000 0.00000 0.00000 2.58924 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62488 -0.00001 -0.00003 0.00000 -0.00002 2.62485 R49 3.33330 0.00002 0.00004 0.00003 0.00007 3.33337 R50 2.67586 0.00002 0.00002 0.00001 0.00003 2.67589 R51 2.05136 0.00000 0.00000 0.00000 0.00000 2.05136 R52 2.58927 -0.00001 -0.00002 -0.00001 -0.00003 2.58925 R53 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R54 3.26457 0.00001 0.00002 0.00000 0.00002 3.26459 R55 2.04476 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86055 -0.00001 -0.00001 -0.00001 -0.00002 1.86053 A2 2.19515 0.00000 0.00000 -0.00001 -0.00001 2.19514 A3 2.22721 0.00001 0.00002 0.00002 0.00004 2.22725 A4 1.91378 0.00000 0.00001 0.00000 0.00001 1.91379 A5 2.48516 0.00000 0.00000 0.00001 0.00001 2.48516 A6 1.88425 0.00000 -0.00001 -0.00001 -0.00001 1.88423 A7 1.91378 0.00000 0.00001 0.00001 0.00001 1.91379 A8 1.88424 0.00000 0.00000 0.00000 -0.00001 1.88423 A9 2.48517 0.00000 0.00000 0.00000 -0.00001 2.48516 A10 2.29022 0.00000 -0.00004 0.00001 -0.00003 2.29019 A11 1.94401 0.00000 0.00001 -0.00001 0.00001 1.94402 A12 2.04872 0.00000 0.00003 0.00000 0.00003 2.04876 A13 1.99360 -0.00001 0.00009 -0.00006 0.00004 1.99364 A14 1.84953 0.00001 0.00008 0.00007 0.00015 1.84969 A15 1.91200 0.00001 0.00000 0.00000 0.00000 1.91200 A16 1.89450 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00047 -0.00009 -0.00057 3.08904 D50 0.99556 0.00000 -0.00046 -0.00010 -0.00057 0.99499 D51 1.08619 -0.00001 -0.00053 -0.00010 -0.00063 1.08556 D52 -0.99947 -0.00001 -0.00055 -0.00010 -0.00064 -1.00011 D53 -3.09351 -0.00001 -0.00054 -0.00011 -0.00065 -3.09416 D54 -3.11814 0.00000 -0.00055 -0.00010 -0.00065 -3.11879 D55 1.07939 0.00000 -0.00056 -0.00009 -0.00066 1.07873 D56 -1.01466 0.00000 -0.00055 -0.00011 -0.00066 -1.01531 D57 1.12353 0.00000 -0.00019 0.00005 -0.00014 1.12338 D58 -0.98616 0.00000 -0.00021 0.00008 -0.00013 -0.98629 D59 -3.07322 0.00000 -0.00022 0.00010 -0.00012 -3.07334 D60 -1.02824 0.00000 -0.00013 0.00000 -0.00013 -1.02838 D61 -3.13793 0.00000 -0.00015 0.00003 -0.00012 -3.13805 D62 1.05820 0.00000 -0.00016 0.00005 -0.00011 1.05809 D63 -3.10317 -0.00001 -0.00018 -0.00001 -0.00019 -3.10337 D64 1.07032 0.00000 -0.00019 0.00001 -0.00018 1.07015 D65 -1.01674 0.00000 -0.00020 0.00004 -0.00017 -1.01690 D66 -0.01581 0.00000 0.00003 0.00009 0.00012 -0.01569 D67 3.10636 0.00000 0.00000 -0.00005 -0.00006 3.10630 D68 3.11689 0.00000 0.00006 0.00017 0.00022 3.11712 D69 -0.04412 0.00000 0.00003 0.00002 0.00005 -0.04407 D70 0.01542 0.00000 0.00002 -0.00012 -0.00010 0.01532 D71 -3.10200 0.00000 0.00002 -0.00002 0.00000 -3.10199 D72 -3.10325 0.00000 0.00006 0.00005 0.00011 -3.10314 D73 0.06252 0.00000 0.00006 0.00015 0.00021 0.06273 D74 -1.33609 0.00000 -0.00009 0.00006 -0.00003 -1.33612 D75 0.74874 0.00000 -0.00012 0.00005 -0.00007 0.74867 D76 2.76297 0.00000 -0.00012 0.00005 -0.00007 2.76290 D77 1.78146 0.00000 -0.00013 -0.00011 -0.00024 1.78121 D78 -2.41690 0.00000 -0.00016 -0.00013 -0.00028 -2.41718 D79 -0.40267 0.00000 -0.00016 -0.00013 -0.00029 -0.40296 D80 0.07526 0.00000 -0.00005 -0.00001 -0.00006 0.07520 D81 -3.02611 0.00000 -0.00004 -0.00004 -0.00009 -3.02620 D82 -3.09490 0.00000 -0.00005 -0.00013 -0.00018 -3.09507 D83 0.08693 -0.00001 -0.00005 -0.00016 -0.00021 0.08672 D84 3.04450 0.00000 0.00005 0.00005 0.00009 3.04460 D85 -1.06432 0.00000 0.00006 0.00005 0.00011 -1.06421 D86 1.01398 0.00000 0.00005 0.00005 0.00010 1.01408 D87 0.98509 0.00000 0.00006 0.00006 0.00012 0.98521 D88 -3.12373 0.00000 0.00007 0.00006 0.00013 -3.12360 D89 -1.04544 0.00000 0.00006 0.00006 0.00012 -1.04532 D90 -1.06744 0.00000 0.00007 0.00005 0.00012 -1.06731 D91 1.10693 0.00000 0.00008 0.00006 0.00014 1.10707 D92 -3.09796 0.00000 0.00007 0.00005 0.00013 -3.09783 D93 -0.99502 0.00000 0.00011 -0.00001 0.00010 -0.99492 D94 -3.08907 0.00000 0.00011 -0.00001 0.00010 -3.08897 D95 1.10845 0.00000 0.00011 0.00000 0.00010 1.10856 D96 3.09418 0.00000 0.00008 -0.00002 0.00006 3.09424 D97 1.00013 0.00000 0.00008 -0.00002 0.00006 1.00019 D98 -1.08553 0.00000 0.00008 -0.00001 0.00006 -1.08547 D99 1.01530 0.00000 0.00009 -0.00001 0.00008 1.01538 D100 -1.07875 0.00000 0.00009 -0.00001 0.00008 -1.07867 D101 3.11877 0.00000 0.00009 -0.00001 0.00008 3.11886 D102 -1.12355 0.00000 0.00002 -0.00003 -0.00001 -1.12356 D103 3.07313 0.00000 0.00002 -0.00002 -0.00001 3.07312 D104 0.98610 0.00000 0.00002 -0.00002 0.00000 0.98610 D105 1.02821 0.00000 0.00003 -0.00002 0.00001 1.02823 D106 -1.05830 0.00000 0.00003 -0.00001 0.00002 -1.05828 D107 3.13786 0.00000 0.00004 -0.00002 0.00002 3.13788 D108 3.10326 0.00000 0.00002 -0.00002 0.00001 3.10327 D109 1.01675 0.00000 0.00003 -0.00002 0.00001 1.01676 D110 -1.07027 0.00000 0.00003 -0.00002 0.00001 -1.07026 D111 -3.10961 0.00000 -0.00001 -0.00008 -0.00008 -3.10970 D112 0.01994 0.00000 0.00001 0.00006 0.00007 0.02001 D113 -0.00235 0.00000 -0.00001 -0.00005 -0.00006 -0.00241 D114 3.12721 0.00000 0.00000 0.00009 0.00009 3.12730 D115 3.10614 0.00000 0.00002 0.00006 0.00007 3.10622 D116 -0.00008 0.00000 0.00002 0.00003 0.00005 -0.00003 D117 0.00439 0.00000 0.00000 0.00005 0.00005 0.00443 D118 -3.13786 0.00000 -0.00001 0.00007 0.00005 -3.13781 D119 -3.12483 0.00000 -0.00002 -0.00009 -0.00011 -3.12494 D120 0.01610 0.00000 -0.00003 -0.00007 -0.00010 0.01600 D121 0.00254 0.00000 -0.00002 0.00000 -0.00002 0.00252 D122 3.13997 0.00000 0.00000 -0.00004 -0.00004 3.13993 D123 -0.00435 0.00000 0.00002 -0.00003 -0.00001 -0.00435 D124 3.13790 0.00000 0.00003 -0.00004 -0.00002 3.13789 D125 -3.14131 0.00000 -0.00001 0.00002 0.00001 -3.14130 D126 0.00094 0.00000 0.00000 0.00001 0.00000 0.00095 D127 3.10942 0.00000 0.00001 0.00012 0.00012 3.10954 D128 -0.02004 0.00000 0.00004 0.00003 0.00007 -0.01997 D129 0.00248 0.00000 -0.00002 -0.00006 -0.00008 0.00240 D130 -3.12698 0.00000 0.00001 -0.00015 -0.00014 -3.12711 D131 -3.10592 0.00000 0.00000 -0.00015 -0.00015 -3.10607 D132 -0.00002 0.00000 0.00002 0.00003 0.00005 0.00003 D133 -0.00447 0.00000 0.00000 0.00006 0.00006 -0.00441 D134 3.13768 0.00000 -0.00001 0.00008 0.00007 3.13775 D135 3.12464 0.00000 -0.00003 0.00016 0.00013 3.12477 D136 -0.01639 0.00000 -0.00004 0.00018 0.00013 -0.01626 D137 0.00435 0.00000 0.00002 -0.00004 -0.00002 0.00433 D138 3.14118 0.00000 -0.00005 0.00004 -0.00001 3.14117 D139 -3.13781 0.00000 0.00003 -0.00006 -0.00003 -3.13783 D140 -0.00097 0.00000 -0.00004 0.00002 -0.00002 -0.00099 D141 -0.00248 0.00000 -0.00002 0.00001 -0.00002 -0.00250 D142 -3.13979 0.00000 0.00004 -0.00007 -0.00003 -3.13982 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-2.871061D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718234 0.393511 -0.140909 2 6 0 -0.356648 0.607774 0.091949 3 6 0 0.356626 -0.608181 -0.090188 4 7 0 -1.860723 -0.958323 -0.457593 5 8 0 -0.494320 -2.826782 -0.733390 6 6 0 -3.049375 -1.759751 -0.751733 7 6 0 -3.523893 -2.643781 0.421983 8 1 0 -2.775067 -2.409643 -1.588215 9 1 0 -3.852247 -1.108129 -1.098281 10 6 0 -4.682830 -3.530121 -0.056752 11 1 0 -5.551212 -2.925269 -0.349934 12 1 0 -5.007362 -4.208517 0.740102 13 1 0 -4.392189 -4.142306 -0.918697 14 6 0 -3.913741 -1.839342 1.668150 15 1 0 -2.679524 -3.295144 0.678388 16 1 0 -4.781925 -1.197166 1.476158 17 1 0 -3.092855 -1.201584 2.013760 18 1 0 -4.175518 -2.514632 2.491023 19 6 0 0.594892 1.632199 0.455361 20 7 0 1.860869 0.958255 0.457944 21 6 0 1.718353 -0.393686 0.141659 22 8 0 0.494430 2.826637 0.734047 23 6 0 3.049556 1.759803 0.751551 24 6 0 3.523309 2.643871 -0.422435 25 1 0 2.775604 2.409670 1.588170 26 1 0 3.852688 1.108269 1.097664 27 6 0 4.682374 3.530406 0.055612 28 1 0 4.392123 4.142521 0.917737 29 1 0 5.006332 4.208874 -0.741412 30 1 0 5.551024 2.925679 0.348258 31 6 0 3.912540 1.839401 -1.668765 32 1 0 2.678675 3.295068 -0.678399 33 1 0 4.781000 1.197455 -1.477299 34 1 0 4.173577 2.514648 -2.491912 35 1 0 3.091551 1.201406 -2.013720 36 6 0 2.753354 -1.401348 0.089445 37 6 0 2.535572 -2.720442 -0.287266 38 16 0 4.446674 -1.188192 0.535323 39 6 0 4.802532 -2.846694 0.207947 40 6 0 3.695372 -3.530173 -0.221477 41 1 0 1.555667 -3.076958 -0.589034 42 1 0 3.706568 -4.582416 -0.483126 43 6 0 -2.753173 1.401255 -0.088995 44 6 0 -2.535546 2.720164 0.288461 45 6 0 -3.695191 3.530053 0.221992 46 1 0 -1.555818 3.076457 0.591059 47 6 0 -4.802068 2.846874 -0.208657 48 1 0 -3.706522 4.582177 0.484115 49 16 0 -4.446110 1.188474 -0.536421 50 1 0 -5.809422 3.215593 -0.350442 51 6 0 -0.594797 -1.632406 -0.454473 52 1 0 5.810033 -3.215249 0.349120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315561 0.1080984 0.0776342 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.5729198415 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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 on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-26488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000003 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1909.13172355 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006232 0.000002687 -0.000021692 2 6 -0.000004926 0.000005808 0.000020179 3 6 0.000000775 0.000003275 0.000018797 4 7 0.000000336 -0.000016590 -0.000001433 5 8 -0.000000695 -0.000003687 0.000001782 6 6 -0.000006841 0.000006496 0.000000750 7 6 0.000001579 0.000003374 0.000001423 8 1 0.000000336 -0.000001165 -0.000002395 9 1 0.000000559 0.000000445 -0.000000918 10 6 0.000001281 -0.000003955 -0.000000572 11 1 -0.000000287 0.000001966 -0.000003142 12 1 0.000001134 0.000000091 0.000001260 13 1 -0.000002059 0.000000607 -0.000002102 14 6 0.000010426 0.000000458 0.000008142 15 1 -0.000003888 0.000001608 -0.000001529 16 1 -0.000004831 -0.000002065 -0.000001194 17 1 -0.000005718 0.000002972 0.000000295 18 1 -0.000000702 -0.000000015 -0.000003050 19 6 0.000004826 0.000001530 -0.000006400 20 7 -0.000002166 -0.000003370 -0.000003400 21 6 0.000000376 -0.000001453 -0.000013564 22 8 -0.000000938 -0.000004213 0.000000761 23 6 0.000003168 -0.000001887 0.000001518 24 6 -0.000000978 0.000000396 0.000000282 25 1 -0.000000708 0.000000719 0.000000219 26 1 0.000000324 -0.000000402 -0.000000806 27 6 -0.000000637 0.000000583 0.000001499 28 1 -0.000000244 0.000000254 0.000000825 29 1 -0.000000082 -0.000000058 0.000000648 30 1 0.000000062 -0.000000300 0.000000615 31 6 -0.000001259 0.000000622 0.000000572 32 1 0.000000009 -0.000000581 0.000000372 33 1 0.000000173 -0.000000306 0.000000756 34 1 0.000000043 -0.000000618 0.000000279 35 1 0.000000074 -0.000000614 0.000000472 36 6 -0.000001198 0.000001983 -0.000000202 37 6 -0.000000082 -0.000001795 -0.000002116 38 16 -0.000000328 -0.000000883 0.000003417 39 6 -0.000000646 0.000000941 -0.000000525 40 6 0.000000839 0.000000327 -0.000000473 41 1 -0.000000124 -0.000000429 -0.000000035 42 1 0.000000213 -0.000000503 -0.000001520 43 6 -0.000009285 -0.000000732 0.000007450 44 6 -0.000001456 -0.000003344 0.000008846 45 6 0.000007139 0.000000269 -0.000004382 46 1 0.000000971 0.000001195 -0.000002162 47 6 -0.000003103 0.000003498 -0.000003658 48 1 -0.000001714 0.000000885 0.000003301 49 16 0.000006346 0.000001404 -0.000000934 50 1 0.000000153 -0.000000055 0.000002919 51 6 0.000007381 0.000004823 -0.000008401 52 1 0.000000138 -0.000000197 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021692 RMS 0.000004381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012307 RMS 0.000002148 Search for a local minimum. Step number 20 out of a maximum of 305 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.74D-08 DEPred=-2.87D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.41D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00052 0.00209 0.00240 0.00257 0.00286 Eigenvalues --- 0.00299 0.00309 0.00331 0.00480 0.00952 Eigenvalues --- 0.01166 0.01305 0.01380 0.01535 0.01595 Eigenvalues --- 0.01629 0.01656 0.01732 0.01824 0.01988 Eigenvalues --- 0.01994 0.02023 0.02037 0.02103 0.02134 Eigenvalues --- 0.02165 0.02213 0.02256 0.02282 0.02958 Eigenvalues --- 0.03416 0.03496 0.03588 0.04078 0.04301 Eigenvalues --- 0.04527 0.04730 0.04954 0.05011 0.05108 Eigenvalues --- 0.05133 0.05364 0.05373 0.05396 0.05414 Eigenvalues --- 0.05494 0.05495 0.05529 0.05536 0.05579 Eigenvalues --- 0.05747 0.09829 0.10020 0.13146 0.13158 Eigenvalues --- 0.15751 0.15828 0.15988 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16011 0.16014 Eigenvalues --- 0.16026 0.16196 0.16385 0.16738 0.17091 Eigenvalues --- 0.17293 0.17515 0.22129 0.22139 0.22384 Eigenvalues --- 0.23695 0.23826 0.24240 0.24719 0.24896 Eigenvalues --- 0.24976 0.24995 0.24996 0.25017 0.25047 Eigenvalues --- 0.25160 0.25871 0.27661 0.28589 0.28654 Eigenvalues --- 0.28744 0.28791 0.28933 0.29109 0.29985 Eigenvalues --- 0.30723 0.31811 0.31986 0.33535 0.33894 Eigenvalues --- 0.34052 0.34077 0.34083 0.34091 0.34101 Eigenvalues --- 0.34105 0.34144 0.34170 0.34187 0.34253 Eigenvalues --- 0.34275 0.34303 0.34422 0.34549 0.34697 Eigenvalues --- 0.34846 0.34973 0.35336 0.35476 0.35478 Eigenvalues --- 0.35502 0.35746 0.35756 0.36573 0.36984 Eigenvalues --- 0.37222 0.38529 0.38611 0.38931 0.40588 Eigenvalues --- 0.41171 0.41759 0.42314 0.43468 0.44279 Eigenvalues --- 0.44487 0.45167 0.45272 0.47307 0.49440 Eigenvalues --- 0.49776 0.78100 0.79444 0.91338 0.91582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.40938243D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.30280 -0.19581 -0.18097 -0.00537 0.07936 Iteration 1 RMS(Cart)= 0.00027615 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64160 0.00000 0.00000 0.00001 0.00000 2.64160 R2 2.63754 0.00001 0.00001 0.00001 0.00002 2.63756 R3 2.73151 0.00000 0.00000 0.00000 0.00000 2.73152 R4 2.68612 0.00000 0.00000 0.00000 0.00000 2.68613 R5 2.72995 0.00000 0.00001 0.00000 0.00000 2.72995 R6 2.64161 0.00000 0.00000 0.00000 0.00000 2.64161 R7 2.72995 0.00000 0.00001 -0.00001 0.00000 2.72995 R8 2.76553 -0.00001 -0.00006 -0.00001 -0.00006 2.76546 R9 2.71027 -0.00001 -0.00001 -0.00001 -0.00003 2.71024 R10 2.32553 0.00000 0.00000 0.00000 0.00000 2.32554 R11 2.91795 -0.00001 -0.00001 -0.00001 -0.00001 2.91794 R12 2.06777 0.00000 0.00001 0.00000 0.00001 2.06777 R13 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R14 2.90177 0.00000 -0.00001 0.00000 -0.00001 2.90177 R15 2.89815 -0.00001 0.00001 -0.00001 0.00000 2.89815 R16 2.07266 0.00000 0.00000 0.00000 0.00000 2.07266 R17 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 R18 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R19 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R20 2.07267 -0.00001 -0.00001 -0.00001 -0.00002 2.07266 R21 2.07012 0.00001 0.00000 0.00001 0.00001 2.07014 R22 2.07153 0.00000 0.00000 0.00000 0.00001 2.07153 R23 2.71023 0.00000 0.00001 0.00000 0.00001 2.71024 R24 2.32555 0.00000 -0.00001 0.00000 -0.00001 2.32554 R25 2.63757 0.00000 -0.00001 0.00000 -0.00001 2.63756 R26 2.76550 0.00000 -0.00001 0.00000 -0.00001 2.76549 R27 2.73151 0.00000 0.00000 0.00000 0.00001 2.73152 R28 2.91794 0.00000 0.00000 0.00001 0.00001 2.91795 R29 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R30 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R31 2.90176 0.00000 0.00000 0.00000 0.00000 2.90177 R32 2.89813 0.00000 0.00000 0.00000 0.00000 2.89813 R33 2.07266 0.00000 0.00000 0.00000 0.00000 2.07266 R34 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R35 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R36 2.07517 0.00000 0.00000 0.00000 0.00000 2.07516 R37 2.07266 0.00000 0.00000 0.00000 0.00000 2.07265 R38 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R39 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R40 2.62485 0.00000 0.00000 0.00000 0.00000 2.62485 R41 3.33341 0.00000 0.00000 0.00000 0.00000 3.33341 R42 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R43 2.05136 0.00000 0.00000 0.00000 0.00000 2.05136 R44 3.26460 0.00000 -0.00001 0.00000 -0.00001 3.26460 R45 2.58924 0.00000 0.00000 0.00000 0.00000 2.58924 R46 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R47 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R48 2.62485 0.00000 -0.00002 0.00000 -0.00001 2.62484 R49 3.33337 0.00001 0.00003 0.00001 0.00004 3.33342 R50 2.67589 0.00000 0.00001 0.00000 0.00002 2.67591 R51 2.05136 0.00000 0.00000 0.00000 0.00000 2.05135 R52 2.58925 0.00000 -0.00001 0.00000 -0.00002 2.58923 R53 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R54 3.26459 0.00000 0.00001 0.00000 0.00001 3.26461 R55 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86053 0.00000 -0.00001 -0.00001 -0.00002 1.86051 A2 2.19514 0.00000 0.00000 0.00000 0.00000 2.19514 A3 2.22725 0.00001 0.00001 0.00001 0.00002 2.22727 A4 1.91379 0.00000 0.00001 0.00000 0.00001 1.91380 A5 2.48516 0.00000 -0.00001 0.00000 0.00000 2.48516 A6 1.88423 0.00000 0.00000 0.00000 0.00000 1.88423 A7 1.91379 0.00000 0.00000 0.00000 0.00000 1.91379 A8 1.88423 0.00000 -0.00001 0.00000 0.00000 1.88423 A9 2.48516 0.00000 0.00001 0.00000 0.00000 2.48516 A10 2.29019 0.00000 -0.00002 0.00001 -0.00002 2.29017 A11 1.94402 0.00000 0.00000 0.00001 0.00001 1.94403 A12 2.04876 0.00000 0.00002 -0.00001 0.00001 2.04877 A13 1.99364 -0.00001 0.00002 -0.00003 -0.00002 1.99362 A14 1.84969 0.00000 0.00006 0.00001 0.00007 1.84975 A15 1.91200 0.00000 0.00001 0.00000 0.00001 1.91201 A16 1.89450 0.00000 0.00000 -0.00001 0.00000 1.89450 A17 1.93627 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0.00005 1.01412 D87 0.98521 0.00000 0.00008 -0.00003 0.00005 0.98526 D88 -3.12360 0.00000 0.00010 -0.00003 0.00007 -3.12353 D89 -1.04532 0.00000 0.00009 -0.00003 0.00006 -1.04526 D90 -1.06731 0.00000 0.00009 -0.00002 0.00007 -1.06724 D91 1.10707 0.00000 0.00011 -0.00002 0.00009 1.10716 D92 -3.09783 0.00000 0.00010 -0.00002 0.00008 -3.09776 D93 -0.99492 0.00000 0.00008 -0.00001 0.00007 -0.99485 D94 -3.08897 0.00000 0.00008 -0.00001 0.00007 -3.08890 D95 1.10856 0.00000 0.00008 -0.00001 0.00007 1.10862 D96 3.09424 0.00000 0.00005 -0.00002 0.00003 3.09427 D97 1.00019 0.00000 0.00005 -0.00002 0.00003 1.00022 D98 -1.08547 0.00000 0.00005 -0.00002 0.00003 -1.08544 D99 1.01538 0.00000 0.00007 -0.00002 0.00005 1.01543 D100 -1.07867 0.00000 0.00007 -0.00002 0.00005 -1.07862 D101 3.11886 0.00000 0.00007 -0.00002 0.00005 3.11890 D102 -1.12356 0.00000 -0.00002 -0.00001 -0.00003 -1.12359 D103 3.07312 0.00000 -0.00002 0.00000 -0.00003 3.07310 D104 0.98610 0.00000 -0.00002 0.00000 -0.00002 0.98608 D105 1.02823 0.00000 0.00000 0.00000 0.00000 1.02823 D106 -1.05828 0.00000 0.00000 0.00000 0.00000 -1.05828 D107 3.13788 0.00000 0.00000 0.00001 0.00001 3.13789 D108 3.10327 0.00000 -0.00001 0.00000 -0.00002 3.10325 D109 1.01676 0.00000 -0.00001 0.00000 -0.00001 1.01675 D110 -1.07026 0.00000 -0.00001 0.00000 -0.00001 -1.07027 D111 -3.10970 0.00000 -0.00006 0.00005 -0.00001 -3.10971 D112 0.02001 0.00000 0.00001 -0.00001 0.00000 0.02001 D113 -0.00241 0.00000 0.00002 0.00003 0.00004 -0.00237 D114 3.12730 0.00000 0.00009 -0.00003 0.00005 3.12735 D115 3.10622 0.00000 0.00006 -0.00004 0.00002 3.10624 D116 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00007 D117 0.00443 0.00000 0.00000 -0.00003 -0.00003 0.00440 D118 -3.13781 0.00000 -0.00001 -0.00003 -0.00004 -3.13785 D119 -3.12494 0.00000 -0.00008 0.00003 -0.00004 -3.12498 D120 0.01600 0.00000 -0.00008 0.00003 -0.00005 0.01595 D121 0.00252 0.00000 0.00002 0.00000 0.00002 0.00253 D122 3.13993 0.00000 0.00001 0.00001 0.00002 3.13995 D123 -0.00435 0.00000 -0.00001 0.00001 0.00000 -0.00435 D124 3.13789 0.00000 -0.00001 0.00002 0.00001 3.13790 D125 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D126 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D127 3.10954 0.00000 0.00002 0.00006 0.00008 3.10962 D128 -0.01997 0.00000 0.00000 0.00001 0.00001 -0.01996 D129 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D130 -3.12711 0.00000 -0.00002 -0.00005 -0.00007 -3.12718 D131 -3.10607 0.00000 -0.00003 -0.00004 -0.00007 -3.10614 D132 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00004 D133 -0.00441 0.00000 0.00001 -0.00003 -0.00002 -0.00443 D134 3.13775 0.00000 0.00002 0.00005 0.00006 3.13781 D135 3.12477 0.00000 0.00003 0.00002 0.00005 3.12482 D136 -0.01626 0.00000 0.00004 0.00010 0.00013 -0.01613 D137 0.00433 0.00000 -0.00002 0.00005 0.00003 0.00435 D138 3.14117 0.00000 -0.00001 0.00008 0.00008 3.14124 D139 -3.13783 0.00000 -0.00003 -0.00003 -0.00005 -3.13789 D140 -0.00099 0.00000 -0.00001 0.00001 -0.00001 -0.00100 D141 -0.00250 0.00000 0.00002 -0.00004 -0.00002 -0.00252 D142 -3.13982 0.00000 0.00001 -0.00007 -0.00007 -3.13989 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.167231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,43) 1.4455 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4214 -DE/DX = 0.0 ! ! R5 R(2,19) 1.4446 -DE/DX = 0.0 ! ! R6 R(3,21) 1.3979 -DE/DX = 0.0 ! ! R7 R(3,51) 1.4446 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4635 -DE/DX = 0.0 ! ! R9 R(4,51) 1.4342 -DE/DX = 0.0 ! ! R10 R(5,51) 1.2306 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5441 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0906 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5356 -DE/DX = 0.0 ! ! R15 R(7,14) 1.5336 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0968 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0981 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0957 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0964 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0968 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(14,18) 1.0962 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4342 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2306 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R26 R(20,23) 1.4634 -DE/DX = 0.0 ! ! R27 R(21,36) 1.4455 -DE/DX = 0.0 ! ! R28 R(23,24) 1.5441 -DE/DX = 0.0 ! ! R29 R(23,25) 1.0942 -DE/DX = 0.0 ! ! R30 R(23,26) 1.0906 -DE/DX = 0.0 ! ! R31 R(24,27) 1.5355 -DE/DX = 0.0 ! ! R32 R(24,31) 1.5336 -DE/DX = 0.0 ! ! R33 R(24,32) 1.0968 -DE/DX = 0.0 ! ! R34 R(27,28) 1.0964 -DE/DX = 0.0 ! ! R35 R(27,29) 1.0957 -DE/DX = 0.0 ! ! R36 R(27,30) 1.0981 -DE/DX = 0.0 ! ! R37 R(31,33) 1.0968 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0962 -DE/DX = 0.0 ! ! R39 R(31,35) 1.0955 -DE/DX = 0.0 ! ! R40 R(36,37) 1.389 -DE/DX = 0.0 ! ! R41 R(36,38) 1.764 -DE/DX = 0.0 ! ! R42 R(37,40) 1.416 -DE/DX = 0.0 ! ! R43 R(37,41) 1.0855 -DE/DX = 0.0 ! ! R44 R(38,39) 1.7276 -DE/DX = 0.0 ! ! R45 R(39,40) 1.3702 -DE/DX = 0.0 ! ! R46 R(39,52) 1.082 -DE/DX = 0.0 ! ! R47 R(40,42) 1.0843 -DE/DX = 0.0 ! ! R48 R(43,44) 1.389 -DE/DX = 0.0 ! ! R49 R(43,49) 1.7639 -DE/DX = 0.0 ! ! R50 R(44,45) 1.416 -DE/DX = 0.0 ! ! R51 R(44,46) 1.0855 -DE/DX = 0.0 ! ! R52 R(45,47) 1.3702 -DE/DX = 0.0 ! ! R53 R(45,48) 1.0843 -DE/DX = 0.0 ! ! R54 R(47,49) 1.7275 -DE/DX = 0.0 ! ! R55 R(47,50) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.6003 -DE/DX = 0.0 ! ! A2 A(2,1,43) 125.7722 -DE/DX = 0.0 ! ! A3 A(4,1,43) 127.6119 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.652 -DE/DX = 0.0 ! ! A5 A(1,2,19) 142.3894 -DE/DX = 0.0 ! ! A6 A(3,2,19) 107.9586 -DE/DX = 0.0 ! ! A7 A(2,3,21) 109.6521 -DE/DX = 0.0 ! ! A8 A(2,3,51) 107.9585 -DE/DX = 0.0 ! ! A9 A(21,3,51) 142.3893 -DE/DX = 0.0 ! ! A10 A(1,4,6) 131.2183 -DE/DX = 0.0 ! ! A11 A(1,4,51) 111.3841 -DE/DX = 0.0 ! ! A12 A(6,4,51) 117.3852 -DE/DX = 0.0 ! ! A13 A(4,6,7) 114.2269 -DE/DX = 0.0 ! ! A14 A(4,6,8) 105.9792 -DE/DX = 0.0 ! ! A15 A(4,6,9) 109.5493 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5471 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.9401 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2486 -DE/DX = 0.0 ! ! A19 A(6,7,10) 108.9909 -DE/DX = 0.0 ! ! A20 A(6,7,14) 113.2946 -DE/DX = 0.0 ! ! A21 A(6,7,15) 106.3272 -DE/DX = 0.0 ! ! A22 A(10,7,14) 111.3609 -DE/DX = 0.0 ! ! A23 A(10,7,15) 108.1269 -DE/DX = 0.0 ! ! A24 A(14,7,15) 108.4963 -DE/DX = 0.0 ! ! A25 A(7,10,11) 111.2317 -DE/DX = 0.0 ! ! A26 A(7,10,12) 110.744 -DE/DX = 0.0 ! ! A27 A(7,10,13) 111.5495 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5162 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.8946 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.7306 -DE/DX = 0.0 ! ! A31 A(7,14,16) 111.4745 -DE/DX = 0.0 ! ! A32 A(7,14,17) 111.7923 -DE/DX = 0.0 ! ! A33 A(7,14,18) 110.3364 -DE/DX = 0.0 ! ! A34 A(16,14,17) 107.9094 -DE/DX = 0.0 ! ! A35 A(16,14,18) 107.6411 -DE/DX = 0.0 ! ! A36 A(17,14,18) 107.5032 -DE/DX = 0.0 ! ! A37 A(2,19,20) 104.3974 -DE/DX = 0.0 ! ! A38 A(2,19,22) 133.7468 -DE/DX = 0.0 ! ! A39 A(20,19,22) 121.8532 -DE/DX = 0.0 ! ! A40 A(19,20,21) 111.3845 -DE/DX = 0.0 ! ! A41 A(19,20,23) 117.3852 -DE/DX = 0.0 ! ! A42 A(21,20,23) 131.2182 -DE/DX = 0.0 ! ! A43 A(3,21,20) 106.5995 -DE/DX = 0.0 ! ! A44 A(3,21,36) 125.772 -DE/DX = 0.0 ! ! A45 A(20,21,36) 127.6127 -DE/DX = 0.0 ! ! A46 A(20,23,24) 114.2214 -DE/DX = 0.0 ! ! A47 A(20,23,25) 105.9818 -DE/DX = 0.0 ! ! A48 A(20,23,26) 109.5501 -DE/DX = 0.0 ! ! A49 A(24,23,25) 108.5474 -DE/DX = 0.0 ! ! A50 A(24,23,26) 110.9409 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.2501 -DE/DX = 0.0 ! ! A52 A(23,24,27) 108.9926 -DE/DX = 0.0 ! ! A53 A(23,24,31) 113.2917 -DE/DX = 0.0 ! ! A54 A(23,24,32) 106.3254 -DE/DX = 0.0 ! ! A55 A(27,24,31) 111.363 -DE/DX = 0.0 ! ! A56 A(27,24,32) 108.1286 -DE/DX = 0.0 ! ! A57 A(31,24,32) 108.4955 -DE/DX = 0.0 ! ! A58 A(24,27,28) 111.5483 -DE/DX = 0.0 ! ! A59 A(24,27,29) 110.7454 -DE/DX = 0.0 ! ! A60 A(24,27,30) 111.2301 -DE/DX = 0.0 ! ! A61 A(28,27,29) 107.7306 -DE/DX = 0.0 ! ! A62 A(28,27,30) 107.8962 -DE/DX = 0.0 ! ! A63 A(29,27,30) 107.5159 -DE/DX = 0.0 ! ! A64 A(24,31,33) 111.4759 -DE/DX = 0.0 ! ! A65 A(24,31,34) 110.3379 -DE/DX = 0.0 ! ! A66 A(24,31,35) 111.7892 -DE/DX = 0.0 ! ! A67 A(33,31,34) 107.6415 -DE/DX = 0.0 ! ! A68 A(33,31,35) 107.9096 -DE/DX = 0.0 ! ! A69 A(34,31,35) 107.5029 -DE/DX = 0.0 ! ! A70 A(21,36,37) 124.0257 -DE/DX = 0.0 ! ! A71 A(21,36,38) 126.4408 -DE/DX = 0.0 ! ! A72 A(37,36,38) 109.5008 -DE/DX = 0.0 ! ! A73 A(36,37,40) 113.7052 -DE/DX = 0.0 ! ! A74 A(36,37,41) 121.9258 -DE/DX = 0.0 ! ! A75 A(40,37,41) 124.3652 -DE/DX = 0.0 ! ! A76 A(36,38,39) 91.9387 -DE/DX = 0.0 ! ! A77 A(38,39,40) 111.8288 -DE/DX = 0.0 ! ! A78 A(38,39,52) 119.6084 -DE/DX = 0.0 ! ! A79 A(40,39,52) 128.5623 -DE/DX = 0.0 ! ! A80 A(37,40,39) 113.026 -DE/DX = 0.0 ! ! A81 A(37,40,42) 123.5147 -DE/DX = 0.0 ! ! A82 A(39,40,42) 123.4593 -DE/DX = 0.0 ! ! A83 A(1,43,44) 124.0263 -DE/DX = 0.0 ! ! A84 A(1,43,49) 126.4388 -DE/DX = 0.0 ! ! A85 A(44,43,49) 109.5019 -DE/DX = 0.0 ! ! A86 A(43,44,45) 113.7041 -DE/DX = 0.0 ! ! A87 A(43,44,46) 121.9252 -DE/DX = 0.0 ! ! A88 A(45,44,46) 124.3667 -DE/DX = 0.0 ! ! A89 A(44,45,47) 113.0263 -DE/DX = 0.0 ! ! A90 A(44,45,48) 123.5154 -DE/DX = 0.0 ! ! A91 A(47,45,48) 123.4583 -DE/DX = 0.0 ! ! A92 A(45,47,49) 111.8285 -DE/DX = 0.0 ! ! A93 A(45,47,50) 128.5615 -DE/DX = 0.0 ! ! A94 A(49,47,50) 119.6095 -DE/DX = 0.0 ! ! A95 A(43,49,47) 91.9387 -DE/DX = 0.0 ! ! A96 A(3,51,4) 104.397 -DE/DX = 0.0 ! ! A97 A(3,51,5) 133.7481 -DE/DX = 0.0 ! ! A98 A(4,51,5) 121.8525 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.5003 -DE/DX = 0.0 ! ! D2 D(4,1,2,19) -179.4746 -DE/DX = 0.0 ! ! D3 D(43,1,2,3) -178.1523 -DE/DX = 0.0 ! ! D4 D(43,1,2,19) 1.8728 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 177.7705 -DE/DX = 0.0 ! ! D6 D(2,1,4,51) -0.8871 -DE/DX = 0.0 ! ! D7 D(43,1,4,6) -3.6096 -DE/DX = 0.0 ! ! D8 D(43,1,4,51) 177.7328 -DE/DX = 0.0 ! ! D9 D(2,1,43,44) -4.3119 -DE/DX = 0.0 ! ! D10 D(2,1,43,49) 173.3753 -DE/DX = 0.0 ! ! D11 D(4,1,43,44) 177.3183 -DE/DX = 0.0 ! ! D12 D(4,1,43,49) -4.9945 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) 179.9544 -DE/DX = 0.0 ! ! D14 D(1,2,3,51) 0.0538 -DE/DX = 0.0 ! ! D15 D(19,2,3,21) -0.0617 -DE/DX = 0.0 ! ! D16 D(19,2,3,51) -179.9623 -DE/DX = 0.0 ! ! D17 D(1,2,19,20) -179.4581 -DE/DX = 0.0 ! ! D18 D(1,2,19,22) 1.1336 -DE/DX = 0.0 ! ! D19 D(3,2,19,20) 0.5668 -DE/DX = 0.0 ! ! D20 D(3,2,19,22) -178.8416 -DE/DX = 0.0 ! ! D21 D(2,3,21,20) -0.4898 -DE/DX = 0.0 ! ! D22 D(2,3,21,36) 178.1521 -DE/DX = 0.0 ! ! D23 D(51,3,21,20) 179.3553 -DE/DX = 0.0 ! ! D24 D(51,3,21,36) -2.0028 -DE/DX = 0.0 ! ! D25 D(2,3,51,4) -0.5646 -DE/DX = 0.0 ! ! D26 D(2,3,51,5) 178.8488 -DE/DX = 0.0 ! ! D27 D(21,3,51,4) 179.5888 -DE/DX = 0.0 ! ! D28 D(21,3,51,5) -0.9978 -DE/DX = 0.0 ! ! D29 D(1,4,6,7) -102.0347 -DE/DX = 0.0 ! ! D30 D(1,4,6,8) 138.5145 -DE/DX = 0.0 ! ! D31 D(1,4,6,9) 23.1115 -DE/DX = 0.0 ! ! D32 D(51,4,6,7) 76.5575 -DE/DX = 0.0 ! ! D33 D(51,4,6,8) -42.8933 -DE/DX = 0.0 ! ! D34 D(51,4,6,9) -158.2964 -DE/DX = 0.0 ! ! D35 D(1,4,51,3) 0.9036 -DE/DX = 0.0 ! ! D36 D(1,4,51,5) -178.5976 -DE/DX = 0.0 ! ! D37 D(6,4,51,3) -177.9592 -DE/DX = 0.0 ! ! D38 D(6,4,51,5) 2.5397 -DE/DX = 0.0 ! ! D39 D(4,6,7,10) -174.4425 -DE/DX = 0.0 ! ! D40 D(4,6,7,14) 60.9764 -DE/DX = 0.0 ! ! D41 D(4,6,7,15) -58.1042 -DE/DX = 0.0 ! ! D42 D(8,6,7,10) -56.4482 -DE/DX = 0.0 ! ! D43 D(8,6,7,14) 178.9708 -DE/DX = 0.0 ! ! D44 D(8,6,7,15) 59.8902 -DE/DX = 0.0 ! ! D45 D(9,6,7,10) 61.15 -DE/DX = 0.0 ! ! D46 D(9,6,7,14) -63.4311 -DE/DX = 0.0 ! ! D47 D(9,6,7,15) 177.4884 -DE/DX = 0.0 ! ! D48 D(6,7,10,11) -63.5114 -DE/DX = 0.0 ! ! D49 D(6,7,10,12) 176.9887 -DE/DX = 0.0 ! ! D50 D(6,7,10,13) 57.0087 -DE/DX = 0.0 ! ! D51 D(14,7,10,11) 62.1978 -DE/DX = 0.0 ! ! D52 D(14,7,10,12) -57.3021 -DE/DX = 0.0 ! ! D53 D(14,7,10,13) -177.282 -DE/DX = 0.0 ! ! D54 D(15,7,10,11) -178.6934 -DE/DX = 0.0 ! ! D55 D(15,7,10,12) 61.8068 -DE/DX = 0.0 ! ! D56 D(15,7,10,13) -58.1732 -DE/DX = 0.0 ! ! D57 D(6,7,14,16) 64.3651 -DE/DX = 0.0 ! ! D58 D(6,7,14,17) -56.5103 -DE/DX = 0.0 ! ! D59 D(6,7,14,18) -176.0894 -DE/DX = 0.0 ! ! D60 D(10,7,14,16) -58.9216 -DE/DX = 0.0 ! ! D61 D(10,7,14,17) -179.7969 -DE/DX = 0.0 ! ! D62 D(10,7,14,18) 60.6239 -DE/DX = 0.0 ! ! D63 D(15,7,14,16) -177.8098 -DE/DX = 0.0 ! ! D64 D(15,7,14,17) 61.3148 -DE/DX = 0.0 ! ! D65 D(15,7,14,18) -58.2643 -DE/DX = 0.0 ! ! D66 D(2,19,20,21) -0.8992 -DE/DX = 0.0 ! ! D67 D(2,19,20,23) 177.9779 -DE/DX = 0.0 ! ! D68 D(22,19,20,21) 178.5976 -DE/DX = 0.0 ! ! D69 D(22,19,20,23) -2.5253 -DE/DX = 0.0 ! ! D70 D(19,20,21,3) 0.8779 -DE/DX = 0.0 ! ! D71 D(19,20,21,36) -177.7311 -DE/DX = 0.0 ! ! D72 D(23,20,21,3) -177.7967 -DE/DX = 0.0 ! ! D73 D(23,20,21,36) 3.5944 -DE/DX = 0.0 ! ! D74 D(19,20,23,24) -76.5539 -DE/DX = 0.0 ! ! D75 D(19,20,23,25) 42.8958 -DE/DX = 0.0 ! ! D76 D(19,20,23,26) 158.3023 -DE/DX = 0.0 ! ! D77 D(21,20,23,24) 102.0561 -DE/DX = 0.0 ! ! D78 D(21,20,23,25) -138.4942 -DE/DX = 0.0 ! ! D79 D(21,20,23,26) -23.0877 -DE/DX = 0.0 ! ! D80 D(3,21,36,37) 4.3084 -DE/DX = 0.0 ! ! D81 D(3,21,36,38) -173.3882 -DE/DX = 0.0 ! ! D82 D(20,21,36,37) -177.3347 -DE/DX = 0.0 ! ! D83 D(20,21,36,38) 4.9687 -DE/DX = 0.0 ! ! D84 D(20,23,24,27) 174.4426 -DE/DX = 0.0 ! ! D85 D(20,23,24,31) -60.9745 -DE/DX = 0.0 ! ! D86 D(20,23,24,32) 58.1023 -DE/DX = 0.0 ! ! D87 D(25,23,24,27) 56.4481 -DE/DX = 0.0 ! ! D88 D(25,23,24,31) -178.969 -DE/DX = 0.0 ! ! D89 D(25,23,24,32) -59.8922 -DE/DX = 0.0 ! ! D90 D(26,23,24,27) -61.1525 -DE/DX = 0.0 ! ! D91 D(26,23,24,31) 63.4304 -DE/DX = 0.0 ! ! D92 D(26,23,24,32) -177.4928 -DE/DX = 0.0 ! ! D93 D(23,24,27,28) -57.0048 -DE/DX = 0.0 ! ! D94 D(23,24,27,29) -176.985 -DE/DX = 0.0 ! ! D95 D(23,24,27,30) 63.5155 -DE/DX = 0.0 ! ! D96 D(31,24,27,28) 177.2871 -DE/DX = 0.0 ! ! D97 D(31,24,27,29) 57.3069 -DE/DX = 0.0 ! ! D98 D(31,24,27,30) -62.1926 -DE/DX = 0.0 ! ! D99 D(32,24,27,28) 58.1769 -DE/DX = 0.0 ! ! D100 D(32,24,27,29) -61.8033 -DE/DX = 0.0 ! ! D101 D(32,24,27,30) 178.6972 -DE/DX = 0.0 ! ! D102 D(23,24,31,33) -64.3751 -DE/DX = 0.0 ! ! D103 D(23,24,31,34) 176.077 -DE/DX = 0.0 ! ! D104 D(23,24,31,35) 56.4993 -DE/DX = 0.0 ! ! D105 D(27,24,31,33) 58.9131 -DE/DX = 0.0 ! ! D106 D(27,24,31,34) -60.6348 -DE/DX = 0.0 ! ! D107 D(27,24,31,35) 179.7875 -DE/DX = 0.0 ! ! D108 D(32,24,31,33) 177.8042 -DE/DX = 0.0 ! ! D109 D(32,24,31,34) 58.2563 -DE/DX = 0.0 ! ! D110 D(32,24,31,35) -61.3214 -DE/DX = 0.0 ! ! D111 D(21,36,37,40) -178.1726 -DE/DX = 0.0 ! ! D112 D(21,36,37,41) 1.1466 -DE/DX = 0.0 ! ! D113 D(38,36,37,40) -0.1382 -DE/DX = 0.0 ! ! D114 D(38,36,37,41) 179.181 -DE/DX = 0.0 ! ! D115 D(21,36,38,39) 177.9731 -DE/DX = 0.0 ! ! D116 D(37,36,38,39) -0.0019 -DE/DX = 0.0 ! ! D117 D(36,37,40,39) 0.254 -DE/DX = 0.0 ! ! D118 D(36,37,40,42) -179.7832 -DE/DX = 0.0 ! ! D119 D(41,37,40,39) -179.046 -DE/DX = 0.0 ! ! D120 D(41,37,40,42) 0.9168 -DE/DX = 0.0 ! ! D121 D(36,38,39,40) 0.1442 -DE/DX = 0.0 ! ! D122 D(36,38,39,52) 179.9046 -DE/DX = 0.0 ! ! D123 D(38,39,40,37) -0.2494 -DE/DX = 0.0 ! ! D124 D(38,39,40,42) 179.7878 -DE/DX = 0.0 ! ! D125 D(52,39,40,37) -179.983 -DE/DX = 0.0 ! ! D126 D(52,39,40,42) 0.0542 -DE/DX = 0.0 ! ! D127 D(1,43,44,45) 178.1637 -DE/DX = 0.0 ! ! D128 D(1,43,44,46) -1.1442 -DE/DX = 0.0 ! ! D129 D(49,43,44,45) 0.1375 -DE/DX = 0.0 ! ! D130 D(49,43,44,46) -179.1704 -DE/DX = 0.0 ! ! D131 D(1,43,49,47) -177.9649 -DE/DX = 0.0 ! ! D132 D(44,43,49,47) 0.0017 -DE/DX = 0.0 ! ! D133 D(43,44,45,47) -0.2525 -DE/DX = 0.0 ! ! D134 D(43,44,45,48) 179.7799 -DE/DX = 0.0 ! ! D135 D(46,44,45,47) 179.0359 -DE/DX = 0.0 ! ! D136 D(46,44,45,48) -0.9317 -DE/DX = 0.0 ! ! D137 D(44,45,47,49) 0.2478 -DE/DX = 0.0 ! ! D138 D(44,45,47,50) 179.9756 -DE/DX = 0.0 ! ! D139 D(48,45,47,49) -179.7845 -DE/DX = 0.0 ! ! D140 D(48,45,47,50) -0.0568 -DE/DX = 0.0 ! ! D141 D(45,47,49,43) -0.1432 -DE/DX = 0.0 ! ! D142 D(50,47,49,43) -179.8984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718234 0.393511 -0.140909 2 6 0 -0.356648 0.607774 0.091949 3 6 0 0.356626 -0.608181 -0.090188 4 7 0 -1.860723 -0.958323 -0.457593 5 8 0 -0.494320 -2.826782 -0.733390 6 6 0 -3.049375 -1.759751 -0.751733 7 6 0 -3.523893 -2.643781 0.421983 8 1 0 -2.775067 -2.409643 -1.588215 9 1 0 -3.852247 -1.108129 -1.098281 10 6 0 -4.682830 -3.530121 -0.056752 11 1 0 -5.551212 -2.925269 -0.349934 12 1 0 -5.007362 -4.208517 0.740102 13 1 0 -4.392189 -4.142306 -0.918697 14 6 0 -3.913741 -1.839342 1.668150 15 1 0 -2.679524 -3.295144 0.678388 16 1 0 -4.781925 -1.197166 1.476158 17 1 0 -3.092855 -1.201584 2.013760 18 1 0 -4.175518 -2.514632 2.491023 19 6 0 0.594892 1.632199 0.455361 20 7 0 1.860869 0.958255 0.457944 21 6 0 1.718353 -0.393686 0.141659 22 8 0 0.494430 2.826637 0.734047 23 6 0 3.049556 1.759803 0.751551 24 6 0 3.523309 2.643871 -0.422435 25 1 0 2.775604 2.409670 1.588170 26 1 0 3.852688 1.108269 1.097664 27 6 0 4.682374 3.530406 0.055612 28 1 0 4.392123 4.142521 0.917737 29 1 0 5.006332 4.208874 -0.741412 30 1 0 5.551024 2.925679 0.348258 31 6 0 3.912540 1.839401 -1.668765 32 1 0 2.678675 3.295068 -0.678399 33 1 0 4.781000 1.197455 -1.477299 34 1 0 4.173577 2.514648 -2.491912 35 1 0 3.091551 1.201406 -2.013720 36 6 0 2.753354 -1.401348 0.089445 37 6 0 2.535572 -2.720442 -0.287266 38 16 0 4.446674 -1.188192 0.535323 39 6 0 4.802532 -2.846694 0.207947 40 6 0 3.695372 -3.530173 -0.221477 41 1 0 1.555667 -3.076958 -0.589034 42 1 0 3.706568 -4.582416 -0.483126 43 6 0 -2.753173 1.401255 -0.088995 44 6 0 -2.535546 2.720164 0.288461 45 6 0 -3.695191 3.530053 0.221992 46 1 0 -1.555818 3.076457 0.591059 47 6 0 -4.802068 2.846874 -0.208657 48 1 0 -3.706522 4.582177 0.484115 49 16 0 -4.446110 1.188474 -0.536421 50 1 0 -5.809422 3.215593 -0.350442 51 6 0 -0.594797 -1.632406 -0.454473 52 1 0 5.810033 -3.215249 0.349120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315561 0.1080984 0.0776342 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.92003 -88.92003 -19.12343 -19.12343 -14.38352 Alpha occ. eigenvalues -- -14.38351 -10.28938 -10.28937 -10.26569 -10.26569 Alpha occ. eigenvalues -- -10.23705 -10.23705 -10.22775 -10.22775 -10.22354 Alpha occ. eigenvalues -- -10.22353 -10.20134 -10.20134 -10.19659 -10.19658 Alpha occ. eigenvalues -- -10.19023 -10.19022 -10.18431 -10.18385 -10.17547 Alpha occ. eigenvalues -- -10.17547 -10.17120 -10.17119 -7.98079 -7.98078 Alpha occ. eigenvalues -- -5.94494 -5.94494 -5.94119 -5.94119 -5.93772 Alpha occ. eigenvalues -- -5.93772 -1.04149 -1.03640 -0.96989 -0.96028 Alpha occ. eigenvalues -- -0.88810 -0.88785 -0.84019 -0.81061 -0.78295 Alpha occ. eigenvalues -- -0.77650 -0.76242 -0.74358 -0.74226 -0.72570 Alpha occ. eigenvalues -- -0.69742 -0.68444 -0.68240 -0.67779 -0.66467 Alpha occ. eigenvalues -- -0.60579 -0.60093 -0.58568 -0.57781 -0.57012 Alpha occ. eigenvalues -- -0.55824 -0.55691 -0.54162 -0.52322 -0.52170 Alpha occ. eigenvalues -- -0.49768 -0.48670 -0.47452 -0.47181 -0.46031 Alpha occ. eigenvalues -- -0.45957 -0.45189 -0.44553 -0.43850 -0.42561 Alpha occ. eigenvalues -- -0.42317 -0.42294 -0.40979 -0.40785 -0.40455 Alpha occ. eigenvalues -- -0.40081 -0.39836 -0.39442 -0.39024 -0.39019 Alpha occ. eigenvalues -- -0.38625 -0.38409 -0.38403 -0.37668 -0.37548 Alpha occ. eigenvalues -- -0.37325 -0.35282 -0.35273 -0.34784 -0.34489 Alpha occ. eigenvalues -- -0.33869 -0.33687 -0.33250 -0.32719 -0.31917 Alpha occ. eigenvalues -- -0.31880 -0.26750 -0.26120 -0.26094 -0.25479 Alpha occ. eigenvalues -- -0.25164 -0.24891 -0.24145 -0.18185 Alpha virt. eigenvalues -- -0.09188 -0.03886 -0.00008 0.02071 0.02216 Alpha virt. eigenvalues -- 0.02612 0.06124 0.06450 0.07281 0.07911 Alpha virt. eigenvalues -- 0.09336 0.09590 0.10558 0.10784 0.12452 Alpha virt. eigenvalues -- 0.13057 0.13244 0.13865 0.14128 0.14859 Alpha virt. eigenvalues -- 0.14991 0.15067 0.15375 0.15944 0.16174 Alpha virt. eigenvalues -- 0.16651 0.16916 0.17551 0.17595 0.18298 Alpha virt. eigenvalues -- 0.18517 0.18776 0.18914 0.19361 0.19846 Alpha virt. eigenvalues -- 0.20645 0.21616 0.21771 0.22344 0.22816 Alpha virt. eigenvalues -- 0.23439 0.23516 0.24174 0.24298 0.24424 Alpha virt. eigenvalues -- 0.25115 0.25972 0.25994 0.26472 0.29163 Alpha virt. eigenvalues -- 0.29617 0.29720 0.32051 0.32332 0.33007 Alpha virt. eigenvalues -- 0.33962 0.35435 0.36055 0.37766 0.37897 Alpha virt. eigenvalues -- 0.39670 0.39769 0.40800 0.42193 0.44535 Alpha virt. eigenvalues -- 0.44686 0.45246 0.45919 0.46084 0.47852 Alpha virt. eigenvalues -- 0.47886 0.49102 0.50355 0.50964 0.51333 Alpha virt. eigenvalues -- 0.51729 0.51846 0.52414 0.52650 0.53200 Alpha virt. eigenvalues -- 0.53850 0.54178 0.55511 0.55792 0.56143 Alpha virt. eigenvalues -- 0.57185 0.57679 0.58484 0.58610 0.59124 Alpha virt. eigenvalues -- 0.60250 0.60515 0.60548 0.61547 0.62346 Alpha virt. eigenvalues -- 0.62448 0.63538 0.63763 0.63931 0.64857 Alpha virt. eigenvalues -- 0.65140 0.66003 0.67076 0.68206 0.68418 Alpha virt. eigenvalues -- 0.69595 0.70194 0.70517 0.70993 0.71663 Alpha virt. eigenvalues -- 0.72094 0.72670 0.73114 0.73784 0.73876 Alpha virt. eigenvalues -- 0.75835 0.77700 0.78096 0.78449 0.79400 Alpha virt. eigenvalues -- 0.80237 0.80772 0.81219 0.81600 0.82789 Alpha virt. eigenvalues -- 0.83081 0.83649 0.84188 0.84286 0.84658 Alpha virt. eigenvalues -- 0.85645 0.86204 0.86296 0.86547 0.86677 Alpha virt. eigenvalues -- 0.87481 0.88317 0.89355 0.89432 0.90074 Alpha virt. eigenvalues -- 0.90528 0.90972 0.91378 0.91530 0.92305 Alpha virt. eigenvalues -- 0.93021 0.93455 0.94214 0.94401 0.94825 Alpha virt. eigenvalues -- 0.94918 0.96386 0.96838 0.96942 0.97401 Alpha virt. eigenvalues -- 0.97463 0.98263 0.99249 0.99758 0.99957 Alpha virt. eigenvalues -- 1.00763 1.01422 1.02385 1.02959 1.03242 Alpha virt. eigenvalues -- 1.03378 1.04878 1.05254 1.06004 1.07179 Alpha virt. eigenvalues -- 1.07221 1.08317 1.09832 1.10153 1.10650 Alpha virt. eigenvalues -- 1.10944 1.12651 1.14832 1.16662 1.17703 Alpha virt. eigenvalues -- 1.17870 1.24439 1.25309 1.25463 1.26231 Alpha virt. eigenvalues -- 1.27019 1.29260 1.30599 1.31350 1.31830 Alpha virt. eigenvalues -- 1.32663 1.33410 1.36015 1.36186 1.36256 Alpha virt. eigenvalues -- 1.38214 1.38233 1.39069 1.39169 1.40185 Alpha virt. eigenvalues -- 1.43241 1.44397 1.44619 1.46452 1.46872 Alpha virt. eigenvalues -- 1.49172 1.49968 1.50968 1.51130 1.52139 Alpha virt. eigenvalues -- 1.53182 1.55646 1.57015 1.57588 1.60485 Alpha virt. eigenvalues -- 1.60772 1.63560 1.63804 1.65123 1.65773 Alpha virt. eigenvalues -- 1.68863 1.71036 1.71146 1.74026 1.74302 Alpha virt. eigenvalues -- 1.76337 1.76402 1.77391 1.77887 1.78541 Alpha virt. eigenvalues -- 1.78757 1.80101 1.80477 1.81136 1.82763 Alpha virt. eigenvalues -- 1.83054 1.83859 1.85381 1.85567 1.85959 Alpha virt. eigenvalues -- 1.88342 1.88807 1.89057 1.91482 1.91695 Alpha virt. eigenvalues -- 1.91808 1.92555 1.93906 1.94895 1.96041 Alpha virt. eigenvalues -- 1.96505 1.96577 1.97674 1.99948 2.00120 Alpha virt. eigenvalues -- 2.00279 2.01399 2.01712 2.02081 2.04326 Alpha virt. eigenvalues -- 2.05027 2.05492 2.06088 2.09861 2.10665 Alpha virt. eigenvalues -- 2.11031 2.11450 2.12507 2.12650 2.13426 Alpha virt. eigenvalues -- 2.15575 2.17174 2.17716 2.18620 2.19582 Alpha virt. eigenvalues -- 2.20823 2.21766 2.23651 2.24249 2.24565 Alpha virt. eigenvalues -- 2.24997 2.25108 2.25514 2.25739 2.25751 Alpha virt. eigenvalues -- 2.26427 2.27673 2.30399 2.30557 2.32809 Alpha virt. eigenvalues -- 2.33248 2.36616 2.37472 2.39039 2.39429 Alpha virt. eigenvalues -- 2.41715 2.42885 2.44651 2.45282 2.47007 Alpha virt. eigenvalues -- 2.47964 2.48913 2.49019 2.49692 2.52516 Alpha virt. eigenvalues -- 2.55437 2.55542 2.57401 2.57422 2.60649 Alpha virt. eigenvalues -- 2.62042 2.63104 2.64242 2.64546 2.67866 Alpha virt. eigenvalues -- 2.68504 2.71076 2.71912 2.72206 2.74735 Alpha virt. eigenvalues -- 2.77922 2.78243 2.79348 2.80094 2.80579 Alpha virt. eigenvalues -- 2.86937 2.89452 2.93392 2.97156 2.99201 Alpha virt. eigenvalues -- 2.99361 3.02351 3.05010 3.08050 3.14335 Alpha virt. eigenvalues -- 3.24167 3.24607 3.31898 3.44823 3.95515 Alpha virt. eigenvalues -- 3.95592 4.05376 4.06680 4.09324 4.10188 Alpha virt. eigenvalues -- 4.11479 4.11879 4.13587 4.14190 4.20777 Alpha virt. eigenvalues -- 4.23681 4.24541 4.29188 4.29621 4.29875 Alpha virt. eigenvalues -- 4.31037 4.40652 4.41527 4.43771 4.45275 Alpha virt. eigenvalues -- 4.54173 4.59007 4.61393 4.65491 4.70739 Alpha virt. eigenvalues -- 4.88609 4.96675 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.358126 2 C -0.057713 3 C -0.057702 4 N -0.603977 5 O -0.542686 6 C -0.160114 7 C -0.079787 8 H 0.177445 9 H 0.166452 10 C -0.450403 11 H 0.139508 12 H 0.148069 13 H 0.148836 14 C -0.456271 15 H 0.160340 16 H 0.149486 17 H 0.153716 18 H 0.144693 19 C 0.562573 20 N -0.603962 21 C 0.358119 22 O -0.542696 23 C -0.160107 24 C -0.079798 25 H 0.177434 26 H 0.166451 27 C -0.450401 28 H 0.148833 29 H 0.148069 30 H 0.139503 31 C -0.456270 32 H 0.160359 33 H 0.149485 34 H 0.144692 35 H 0.153711 36 C -0.204202 37 C -0.128083 38 S 0.272231 39 C -0.345553 40 C -0.108755 41 H 0.221918 42 H 0.153580 43 C -0.204204 44 C -0.128059 45 C -0.108762 46 H 0.221900 47 C -0.345549 48 H 0.153579 49 S 0.272233 50 H 0.180576 51 C 0.562558 52 H 0.180577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358126 2 C -0.057713 3 C -0.057702 4 N -0.603977 5 O -0.542686 6 C 0.183784 7 C 0.080553 10 C -0.013991 14 C -0.008376 19 C 0.562573 20 N -0.603962 21 C 0.358119 22 O -0.542696 23 C 0.183777 24 C 0.080562 27 C -0.013995 31 C -0.008382 36 C -0.204202 37 C 0.093835 38 S 0.272231 39 C -0.164976 40 C 0.044825 43 C -0.204204 44 C 0.093841 45 C 0.044818 47 C -0.164974 49 S 0.272233 51 C 0.562558 Electronic spatial extent (au): = 13497.7834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= -0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.1925 YY= -175.4417 ZZ= -181.9632 XY= -9.6608 XZ= 2.1569 YZ= -2.3737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.0066 YY= -7.2426 ZZ= -13.7640 XY= -9.6608 XZ= 2.1569 YZ= -2.3737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0216 YYY= -0.0059 ZZZ= -0.0034 XYY= -0.0070 XXY= -0.0064 XXZ= -0.0260 XZZ= -0.0114 YZZ= 0.0071 YYZ= 0.0015 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11238.5603 YYYY= -5377.0716 ZZZZ= -698.6662 XXXY= -446.3394 XXXZ= 131.3152 YYYX= -262.7887 YYYZ= 7.8504 ZZZX= 9.0389 ZZZY= 15.1287 XXYY= -2538.3497 XXZZ= -2206.1462 YYZZ= -1060.8688 XXYZ= -20.1810 YYXZ= -38.8773 ZZXY= 65.4571 N-N= 2.965572919842D+03 E-N=-1.040619603078D+04 KE= 1.895887334752D+03 1\1\GINC-DYN-191-227\FOpt\RB3LYP\6-31G(d)\C22H24N2O2S2\JOHN\30-Jan-201 6\0\\#n B3LYP/6-31G(d) Opt\\DPP monomer h-bond, h-bond second attempt\ \0,1\C,1.7863038669,0.2037686692,0.0421628467\C,0.4391969594,0.5069692 128,-0.1756000456\C,-0.3573909972,-0.641059305,0.0850886623\N,1.836015 9954,-1.1366449103,0.4279947932\O,0.3423061006,-2.8806979962,0.8297035 161\C,2.9688270133,-2.0084351073,0.7417142834\C,3.3495425238,-2.985319 7791,-0.391879951\H,2.666793671,-2.5916071308,1.6169256222\H,3.8253774 8,-1.4016180776,1.0373555927\C,4.450742264,-3.9298487257,0.1112546687\ H,5.3679221833,-3.3772853106,0.3548604062\H,4.7058166772,-4.6711373205 ,-0.6542175152\H,4.1357960589,-4.4729235157,1.0101818769\C,3.768675674 5,-2.2781903618,-1.6866120273\H,2.4537262768,-3.5840877881,-0.59673975 61\H,4.6860658343,-1.6937021828,-1.5460280783\H,2.9892683547,-1.599596 7611,-2.0500273109\H,3.9608080055,-3.0130395286,-2.4770199485\C,-0.442 3716075,1.5794757968,-0.574984467\N,-1.7543197416,1.0029786766,-0.5171 122767\C,-1.7045977552,-0.3375648862,-0.1316733554\O,-0.2605861697,2.7 469363831,-0.919124147\C,-2.8871442627,1.8749182532,-0.8303060587\C,-3 .2670880331,2.8517972337,0.3035419407\H,-2.5854711792,2.4580840214,-1. 7056454677\H,-3.7439371979,1.2682307553,-1.125512432\C,-4.3683854194,3 .7965659633,-0.198914623\H,-4.0538370988,4.3395913438,-1.0980094602\H, -4.6228776339,4.5378919977,0.5667125577\H,-5.2858109597,3.2441743932,- 0.4419863722\C,-3.6856042934,2.1445989963,1.5984266242\H,-2.3710306611 ,3.450357085,0.5079652037\H,-4.6032398874,1.560388403,1.4583598946\H,- 3.8769961319,2.8793655593,2.3890959127\H,-2.9061274398,1.4657276422,1. 9611984037\C,-2.8095996666,-1.2608344336,-0.0056638924\C,-2.6810152865 ,-2.5711608757,0.4368965143\S,-4.4924646953,-0.9449746995,-0.429659911 9\C,-4.9619753634,-2.5529162107,-0.007141125\C,-3.8985812971,-3.294115 023,0.4368941356\H,-1.7233412472,-2.9838673752,0.7384185083\H,-3.98127 64457,-4.3275398941,0.7546913002\C,2.8912572239,1.1271405383,-0.083551 1797\C,2.7627957987,2.4372329265,-0.5268476088\C,3.9802351784,3.160390 3048,-0.5261719161\H,1.8052625841,2.8496596405,-0.829190136\C,5.043398 0647,2.4195750772,-0.0809245417\H,4.0630449429,4.1936619983,-0.8444388 473\S,4.5738042979,0.8117631109,0.3419779043\H,6.0782136159,2.71871509 17,0.0215036266\C,0.5240961086,-1.7133131538,0.4853364778\H,-5.9969112 635,-2.8518496114,-0.1089634012\\Version=EM64M-G09RevD.01\State=1-A\HF =-1909.1317236\RMSD=8.374e-09\RMSF=4.381e-06\Dipole=0.0001077,-0.00001 08,0.0002449\Quadrupole=16.6260846,-6.1808052,-10.4452794,5.6459812,0. 8145502,1.2980721\PG=C01 [X(C22H24N2O2S2)]\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 3 hours 10 minutes 1.7 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 30 12:49:03 2016.