Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2 _product_exo_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 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=-5,75=-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; 1/11=1,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- exercise2_product_exo_b3lyp --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02133 -0.67059 -0.65941 C -2.02123 0.67146 -0.65879 C -0.79283 1.30243 -0.029 C -0.69355 0.77152 1.42467 C -0.69365 -0.77266 1.42401 C -0.79317 -1.30234 -0.03008 H -2.80172 -1.30763 -1.04365 H -2.80147 1.30905 -1.0424 H -0.81835 2.40924 -0.03959 H 0.2251 1.16601 1.89477 H 0.22503 -1.16766 1.89367 H -0.81872 -2.40912 -0.04173 H -1.54031 -1.16003 2.01653 H -1.54027 1.1585 2.01734 C 2.29479 -0.00002 0.33657 C 0.41762 0.77904 -0.85042 C 0.4177 -0.77848 -0.85093 H 2.1188 -0.00032 1.42129 H 0.45575 1.23171 -1.85972 H 0.45574 -1.23045 -1.86051 H 3.34962 -0.00033 0.02655 O 1.67499 -1.15791 -0.25139 O 1.6756 1.15777 -0.25139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3421 estimate D2E/DX2 ! ! R2 R(1,6) 1.5177 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5508 estimate D2E/DX2 ! ! R7 R(3,9) 1.1072 estimate D2E/DX2 ! ! R8 R(3,16) 1.5537 estimate D2E/DX2 ! ! R9 R(4,5) 1.5442 estimate D2E/DX2 ! ! R10 R(4,10) 1.1048 estimate D2E/DX2 ! ! R11 R(4,14) 1.1036 estimate D2E/DX2 ! ! R12 R(5,6) 1.5508 estimate D2E/DX2 ! ! R13 R(5,11) 1.1048 estimate D2E/DX2 ! ! R14 R(5,13) 1.1036 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5538 estimate D2E/DX2 ! ! R17 R(15,18) 1.0989 estimate D2E/DX2 ! ! R18 R(15,21) 1.0994 estimate D2E/DX2 ! ! R19 R(15,22) 1.4389 estimate D2E/DX2 ! ! R20 R(15,23) 1.4386 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,23) 1.4439 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,22) 1.4437 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5824 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2324 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.1786 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5794 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2388 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1754 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3647 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.1388 estimate D2E/DX2 ! ! A9 A(2,3,16) 105.7315 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.6515 estimate D2E/DX2 ! ! A11 A(4,3,16) 109.2921 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.4671 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9958 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2605 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.5262 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.9356 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.5381 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.5134 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9966 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.9339 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.538 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2603 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.5302 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.5104 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.371 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.1461 estimate D2E/DX2 ! ! A27 A(1,6,17) 105.7365 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.6586 estimate D2E/DX2 ! ! A29 A(5,6,17) 109.2792 estimate D2E/DX2 ! ! A30 A(12,6,17) 110.4541 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5944 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.5198 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5549 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.326 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.333 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1705 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6994 estimate D2E/DX2 ! ! A38 A(3,16,19) 111.7886 estimate D2E/DX2 ! ! A39 A(3,16,23) 111.7826 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.1219 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.2119 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9474 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.6899 estimate D2E/DX2 ! ! A44 A(6,17,20) 111.7759 estimate D2E/DX2 ! ! A45 A(6,17,22) 111.7576 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1208 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.2322 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9782 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.4708 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.4788 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0071 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.0562 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.0643 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.5095 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.904 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -59.0783 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -121.6195 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 0.7751 estimate D2E/DX2 ! ! D10 D(7,1,6,17) 121.7928 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.522 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.8986 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 59.0752 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 121.6127 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.7638 estimate D2E/DX2 ! ! D16 D(8,2,3,16) -121.7901 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 54.7218 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 176.7227 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -66.9574 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 178.6295 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -59.3695 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 56.9503 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -59.5105 estimate D2E/DX2 ! ! D24 D(16,3,4,10) 62.4904 estimate D2E/DX2 ! ! D25 D(16,3,4,14) 178.8103 estimate D2E/DX2 ! ! D26 D(2,3,16,17) -55.9655 estimate D2E/DX2 ! ! D27 D(2,3,16,19) 71.6677 estimate D2E/DX2 ! ! D28 D(2,3,16,23) -172.2744 estimate D2E/DX2 ! ! D29 D(4,3,16,17) 59.319 estimate D2E/DX2 ! ! D30 D(4,3,16,19) -173.0477 estimate D2E/DX2 ! ! D31 D(4,3,16,23) -56.9899 estimate D2E/DX2 ! ! D32 D(9,3,16,17) -178.71 estimate D2E/DX2 ! ! D33 D(9,3,16,19) -51.0768 estimate D2E/DX2 ! ! D34 D(9,3,16,23) 64.9811 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0065 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.9935 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -121.0863 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -121.0073 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0072 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.913 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 121.0677 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -117.9322 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.0121 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7112 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -178.6365 estimate D2E/DX2 ! ! D46 D(4,5,6,17) 59.5238 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -176.7106 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.3641 estimate D2E/DX2 ! ! D49 D(11,5,6,17) -62.4756 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 66.9711 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -56.9543 estimate D2E/DX2 ! ! D52 D(13,5,6,17) -178.7939 estimate D2E/DX2 ! ! D53 D(1,6,17,16) 55.9414 estimate D2E/DX2 ! ! D54 D(1,6,17,20) -71.6732 estimate D2E/DX2 ! ! D55 D(1,6,17,22) 172.2544 estimate D2E/DX2 ! ! D56 D(5,6,17,16) -59.3469 estimate D2E/DX2 ! ! D57 D(5,6,17,20) 173.0384 estimate D2E/DX2 ! ! D58 D(5,6,17,22) 56.9661 estimate D2E/DX2 ! ! D59 D(12,6,17,16) 178.6903 estimate D2E/DX2 ! ! D60 D(12,6,17,20) 51.0756 estimate D2E/DX2 ! ! D61 D(12,6,17,22) -64.9967 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 100.3165 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -133.4754 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -18.4489 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -100.2643 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 133.5002 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 18.4784 estimate D2E/DX2 ! ! D68 D(3,16,17,6) 0.0179 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 126.3127 estimate D2E/DX2 ! ! D70 D(3,16,17,22) -120.3452 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -126.3026 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0078 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.3343 estimate D2E/DX2 ! ! D74 D(23,16,17,6) 120.4039 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.3013 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0408 estimate D2E/DX2 ! ! D77 D(3,16,23,15) 107.7317 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -11.2708 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -131.5303 estimate D2E/DX2 ! ! D80 D(6,17,22,15) -107.7903 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 11.1998 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 131.4812 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021326 -0.670589 -0.659406 2 6 0 -2.021235 0.671461 -0.658793 3 6 0 -0.792832 1.302425 -0.029002 4 6 0 -0.693547 0.771516 1.424665 5 6 0 -0.693652 -0.772659 1.424009 6 6 0 -0.793174 -1.302339 -0.030083 7 1 0 -2.801715 -1.307632 -1.043646 8 1 0 -2.801465 1.309045 -1.042398 9 1 0 -0.818348 2.409240 -0.039586 10 1 0 0.225099 1.166010 1.894766 11 1 0 0.225028 -1.167656 1.893674 12 1 0 -0.818722 -2.409119 -0.041731 13 1 0 -1.540305 -1.160033 2.016534 14 1 0 -1.540271 1.158502 2.017340 15 6 0 2.294791 -0.000020 0.336570 16 6 0 0.417620 0.779039 -0.850418 17 6 0 0.417698 -0.778476 -0.850926 18 1 0 2.118796 -0.000315 1.421287 19 1 0 0.455751 1.231707 -1.859724 20 1 0 0.455736 -1.230448 -1.860511 21 1 0 3.349617 -0.000330 0.026548 22 8 0 1.674989 -1.157906 -0.251392 23 8 0 1.675604 1.157767 -0.251388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342050 0.000000 3 C 2.408192 1.517803 0.000000 4 C 2.861121 2.472562 1.550764 0.000000 5 C 2.472601 2.861123 2.535163 1.544175 0.000000 6 C 1.517733 2.408173 2.604764 2.535171 1.550758 7 H 1.078180 2.161960 3.446376 3.854840 3.289293 8 H 2.162002 1.078158 2.249805 3.289172 3.854806 9 H 3.364027 2.202324 1.107160 2.200397 3.504589 10 H 3.865659 3.436751 2.180751 1.104776 2.196395 11 H 3.436772 3.865635 3.291508 2.196392 1.104799 12 H 2.202332 3.364042 3.711656 3.504629 2.200463 13 H 2.762534 3.277657 3.287344 2.190477 1.103615 14 H 3.277492 2.762286 2.183322 1.103614 2.190477 15 C 4.480011 4.479924 3.370967 3.272519 3.272657 16 C 2.843653 2.448736 1.553657 2.531946 2.969126 17 C 2.448909 2.843875 2.543834 2.969117 2.531889 18 H 4.681790 4.681653 3.504004 2.916335 2.916571 19 H 3.345953 2.809194 2.217093 3.509968 4.015160 20 H 2.809258 3.346157 3.365827 4.015108 3.509806 21 H 5.455897 5.455918 4.342826 4.347143 4.347116 22 O 3.750560 4.144229 3.491823 3.484508 2.926746 23 O 4.144473 3.750879 2.482651 2.927665 3.485237 6 7 8 9 10 6 C 0.000000 7 H 2.249794 0.000000 8 H 3.446352 2.616677 0.000000 9 H 3.711677 4.330937 2.479680 0.000000 10 H 3.291606 4.890273 4.219891 2.525098 0.000000 11 H 2.180760 4.220026 4.890217 4.197656 2.333666 12 H 1.107136 2.479792 4.330975 4.818359 4.197753 13 H 2.183368 3.313253 4.128430 4.181933 2.922662 14 H 3.287223 4.128280 3.312895 2.513257 1.769636 15 C 3.371349 5.439597 5.439396 3.954448 2.840990 16 C 2.543837 3.841308 3.268068 2.200596 2.779001 17 C 1.553843 3.268297 3.841538 3.513917 3.370007 18 H 3.504470 5.656536 5.656247 4.070248 2.273892 19 H 3.365827 4.210144 3.359086 2.514521 3.762142 20 H 2.217073 3.359198 4.210427 4.264550 4.460752 21 H 4.342943 6.379125 6.379100 4.814804 3.822722 22 O 2.482271 4.548732 5.172057 4.357307 3.479764 23 O 3.492272 5.172258 4.548926 2.798364 2.590369 11 12 13 14 15 11 H 0.000000 12 H 2.525161 0.000000 13 H 1.769620 2.513434 0.000000 14 H 2.922770 4.181905 2.318535 0.000000 15 C 2.841103 3.954849 4.344637 4.344521 0.000000 16 C 3.369978 3.513811 3.976542 3.493045 2.353645 17 C 2.778743 2.200574 3.493092 3.976490 2.353639 18 H 2.274245 4.070844 3.884364 3.884187 1.098902 19 H 4.460737 4.264387 4.972930 4.361317 3.118161 20 H 3.761791 2.514253 4.361263 4.972812 3.118211 21 H 3.822547 4.814767 5.405210 5.405289 1.099442 22 O 2.589168 2.797872 3.934668 4.566266 1.438942 23 O 3.480381 4.357556 4.567027 3.935604 1.438596 16 17 18 19 20 16 C 0.000000 17 C 1.557515 0.000000 18 H 2.943134 2.943165 0.000000 19 H 1.106825 2.249435 3.879256 0.000000 20 H 2.249395 1.106792 3.879329 2.462155 0.000000 21 H 3.158020 3.157787 1.860166 3.667478 3.667251 22 O 2.385700 1.443672 2.082027 3.127862 2.020174 23 O 1.443882 2.385542 2.082166 2.019964 3.127447 21 22 23 21 H 0.000000 22 O 2.054656 0.000000 23 O 2.054448 2.315673 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.021326 -0.670589 -0.659406 2 6 0 -2.021235 0.671461 -0.658793 3 6 0 -0.792832 1.302425 -0.029002 4 6 0 -0.693547 0.771516 1.424665 5 6 0 -0.693652 -0.772659 1.424009 6 6 0 -0.793174 -1.302339 -0.030083 7 1 0 -2.801715 -1.307632 -1.043646 8 1 0 -2.801465 1.309045 -1.042398 9 1 0 -0.818348 2.409240 -0.039586 10 1 0 0.225099 1.166010 1.894766 11 1 0 0.225028 -1.167656 1.893674 12 1 0 -0.818722 -2.409119 -0.041731 13 1 0 -1.540305 -1.160033 2.016534 14 1 0 -1.540271 1.158502 2.017340 15 6 0 2.294791 -0.000020 0.336570 16 6 0 0.417620 0.779039 -0.850418 17 6 0 0.417698 -0.778476 -0.850926 18 1 0 2.118796 -0.000315 1.421287 19 1 0 0.455751 1.231707 -1.859724 20 1 0 0.455736 -1.230448 -1.860511 21 1 0 3.349617 -0.000330 0.026548 22 8 0 1.674989 -1.157906 -0.251392 23 8 0 1.675604 1.157767 -0.251388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947573 1.1848537 1.0821384 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1251592092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.580143187 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14759 -10.27743 -10.24071 -10.24053 Alpha occ. eigenvalues -- -10.19396 -10.19392 -10.18545 -10.18462 -10.18386 Alpha occ. eigenvalues -- -10.18366 -1.06633 -0.98001 -0.86153 -0.74915 Alpha occ. eigenvalues -- -0.74810 -0.74031 -0.63809 -0.61418 -0.59072 Alpha occ. eigenvalues -- -0.58674 -0.52511 -0.50804 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44845 -0.43071 -0.42882 -0.40657 -0.40354 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37261 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32197 -0.30265 -0.30191 -0.26084 -0.25980 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12291 Alpha virt. eigenvalues -- 0.13058 0.13837 0.14128 0.15494 0.17104 Alpha virt. eigenvalues -- 0.17109 0.17181 0.19820 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21293 0.22477 0.22574 0.24148 0.24395 Alpha virt. eigenvalues -- 0.25303 0.27977 0.31423 0.34447 0.39523 Alpha virt. eigenvalues -- 0.42257 0.48624 0.49995 0.51478 0.53128 Alpha virt. eigenvalues -- 0.54806 0.55663 0.56264 0.59282 0.59886 Alpha virt. eigenvalues -- 0.60436 0.62274 0.63954 0.64067 0.66155 Alpha virt. eigenvalues -- 0.67635 0.67881 0.71029 0.71288 0.76817 Alpha virt. eigenvalues -- 0.79123 0.80528 0.80983 0.82930 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85294 0.85982 0.86573 Alpha virt. eigenvalues -- 0.87999 0.89807 0.91347 0.91365 0.93351 Alpha virt. eigenvalues -- 0.93762 0.94215 0.96163 1.03118 1.03661 Alpha virt. eigenvalues -- 1.07405 1.10333 1.11333 1.16170 1.17374 Alpha virt. eigenvalues -- 1.20410 1.22200 1.25961 1.30554 1.33189 Alpha virt. eigenvalues -- 1.37717 1.39372 1.49006 1.49430 1.53749 Alpha virt. eigenvalues -- 1.58195 1.58969 1.63597 1.64052 1.67748 Alpha virt. eigenvalues -- 1.69806 1.71821 1.73116 1.76147 1.77611 Alpha virt. eigenvalues -- 1.79276 1.82329 1.82693 1.86578 1.89711 Alpha virt. eigenvalues -- 1.92385 1.93222 1.96622 1.99081 2.00905 Alpha virt. eigenvalues -- 2.02541 2.04851 2.05054 2.07263 2.10170 Alpha virt. eigenvalues -- 2.11859 2.12478 2.18820 2.19877 2.20266 Alpha virt. eigenvalues -- 2.23600 2.25145 2.30634 2.35081 2.37163 Alpha virt. eigenvalues -- 2.38496 2.40622 2.42823 2.43766 2.44720 Alpha virt. eigenvalues -- 2.47301 2.53454 2.57484 2.60859 2.66166 Alpha virt. eigenvalues -- 2.66689 2.69713 2.69734 2.73107 2.77433 Alpha virt. eigenvalues -- 2.78632 2.82345 2.87193 2.89515 2.91326 Alpha virt. eigenvalues -- 2.99832 3.15192 3.99733 4.17096 4.18449 Alpha virt. eigenvalues -- 4.26443 4.28151 4.41677 4.42830 4.55715 Alpha virt. eigenvalues -- 4.56497 4.70944 5.02843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983947 0.652708 -0.049404 -0.034143 -0.027272 0.343020 2 C 0.652708 4.984082 0.342974 -0.027279 -0.034144 -0.049409 3 C -0.049404 0.342974 5.068189 0.345113 -0.039862 0.008562 4 C -0.034143 -0.027279 0.345113 5.092621 0.356029 -0.039870 5 C -0.027272 -0.034144 -0.039862 0.356029 5.092624 0.345108 6 C 0.343020 -0.049409 0.008562 -0.039870 0.345108 5.068226 7 H 0.367384 -0.047096 0.005332 -0.000178 0.003722 -0.044064 8 H -0.047084 0.367391 -0.044067 0.003723 -0.000178 0.005330 9 H 0.006466 -0.033903 0.369551 -0.040295 0.005116 -0.000038 10 H 0.000925 0.005231 -0.033161 0.360273 -0.034277 0.001514 11 H 0.005230 0.000925 0.001511 -0.034271 0.360272 -0.033157 12 H -0.033903 0.006465 -0.000039 0.005116 -0.040285 0.369548 13 H -0.004721 0.002036 0.001719 -0.031221 0.368137 -0.030132 14 H 0.002036 -0.004727 -0.030125 0.368142 -0.031217 0.001717 15 C -0.000137 -0.000136 0.000725 0.000537 0.000530 0.000738 16 C -0.016828 -0.036268 0.344430 -0.025008 -0.024031 -0.046619 17 C -0.036280 -0.016838 -0.046613 -0.024028 -0.025012 0.344452 18 H -0.000113 -0.000114 0.002595 -0.000997 -0.000993 0.002593 19 H 0.001158 0.001912 -0.057184 0.005564 0.000034 0.003153 20 H 0.001916 0.001164 0.003152 0.000035 0.005565 -0.057205 21 H 0.000015 0.000015 -0.000398 0.000144 0.000143 -0.000398 22 O 0.002649 0.000859 -0.001108 0.000943 -0.002146 -0.046771 23 O 0.000857 0.002648 -0.046701 -0.002133 0.000938 -0.001098 7 8 9 10 11 12 1 C 0.367384 -0.047084 0.006466 0.000925 0.005230 -0.033903 2 C -0.047096 0.367391 -0.033903 0.005231 0.000925 0.006465 3 C 0.005332 -0.044067 0.369551 -0.033161 0.001511 -0.000039 4 C -0.000178 0.003723 -0.040295 0.360273 -0.034271 0.005116 5 C 0.003722 -0.000178 0.005116 -0.034277 0.360272 -0.040285 6 C -0.044064 0.005330 -0.000038 0.001514 -0.033157 0.369548 7 H 0.592872 -0.006086 -0.000115 0.000021 -0.000204 -0.006160 8 H -0.006086 0.592849 -0.006160 -0.000204 0.000021 -0.000115 9 H -0.000115 -0.006160 0.608533 -0.001192 -0.000133 0.000001 10 H 0.000021 -0.000204 -0.001192 0.592753 -0.010890 -0.000133 11 H -0.000204 0.000021 -0.000133 -0.010890 0.592701 -0.001191 12 H -0.006160 -0.000115 0.000001 -0.000133 -0.001191 0.608524 13 H 0.000541 -0.000009 -0.000147 0.004334 -0.035500 -0.002429 14 H -0.000009 0.000541 -0.002430 -0.035499 0.004335 -0.000147 15 C 0.000001 0.000001 -0.000361 -0.000874 -0.000880 -0.000361 16 C -0.000006 0.002528 -0.035566 -0.010005 0.002704 0.005106 17 C 0.002529 -0.000007 0.005106 0.002702 -0.010019 -0.035562 18 H 0.000001 0.000001 0.000075 0.000129 0.000131 0.000075 19 H 0.000006 0.000257 -0.004831 0.000240 -0.000033 -0.000130 20 H 0.000256 0.000006 -0.000130 -0.000033 0.000241 -0.004833 21 H 0.000000 0.000000 -0.000002 0.000142 0.000142 -0.000002 22 O -0.000059 0.000003 -0.000068 -0.000406 0.010308 0.000922 23 O 0.000003 -0.000059 0.000921 0.010276 -0.000405 -0.000068 13 14 15 16 17 18 1 C -0.004721 0.002036 -0.000137 -0.016828 -0.036280 -0.000113 2 C 0.002036 -0.004727 -0.000136 -0.036268 -0.016838 -0.000114 3 C 0.001719 -0.030125 0.000725 0.344430 -0.046613 0.002595 4 C -0.031221 0.368142 0.000537 -0.025008 -0.024028 -0.000997 5 C 0.368137 -0.031217 0.000530 -0.024031 -0.025012 -0.000993 6 C -0.030132 0.001717 0.000738 -0.046619 0.344452 0.002593 7 H 0.000541 -0.000009 0.000001 -0.000006 0.002529 0.000001 8 H -0.000009 0.000541 0.000001 0.002528 -0.000007 0.000001 9 H -0.000147 -0.002430 -0.000361 -0.035566 0.005106 0.000075 10 H 0.004334 -0.035499 -0.000874 -0.010005 0.002702 0.000129 11 H -0.035500 0.004335 -0.000880 0.002704 -0.010019 0.000131 12 H -0.002429 -0.000147 -0.000361 0.005106 -0.035562 0.000075 13 H 0.593585 -0.011334 0.000028 0.000180 0.004388 0.000003 14 H -0.011334 0.593559 0.000028 0.004389 0.000180 0.000003 15 C 0.000028 0.000028 4.661130 -0.053688 -0.053669 0.347637 16 C 0.000180 0.004389 -0.053688 4.901050 0.326140 0.002394 17 C 0.004388 0.000180 -0.053669 0.326140 4.901011 0.002406 18 H 0.000003 0.000003 0.347637 0.002394 0.002406 0.684014 19 H 0.000008 -0.000132 0.005787 0.374907 -0.034066 -0.000563 20 H -0.000132 0.000008 0.005781 -0.034084 0.374884 -0.000563 21 H -0.000002 -0.000002 0.371800 0.002743 0.002733 -0.062423 22 O 0.000185 -0.000019 0.254604 -0.031236 0.219237 -0.052605 23 O -0.000018 0.000184 0.254769 0.219214 -0.031244 -0.052575 19 20 21 22 23 1 C 0.001158 0.001916 0.000015 0.002649 0.000857 2 C 0.001912 0.001164 0.000015 0.000859 0.002648 3 C -0.057184 0.003152 -0.000398 -0.001108 -0.046701 4 C 0.005564 0.000035 0.000144 0.000943 -0.002133 5 C 0.000034 0.005565 0.000143 -0.002146 0.000938 6 C 0.003153 -0.057205 -0.000398 -0.046771 -0.001098 7 H 0.000006 0.000256 0.000000 -0.000059 0.000003 8 H 0.000257 0.000006 0.000000 0.000003 -0.000059 9 H -0.004831 -0.000130 -0.000002 -0.000068 0.000921 10 H 0.000240 -0.000033 0.000142 -0.000406 0.010276 11 H -0.000033 0.000241 0.000142 0.010308 -0.000405 12 H -0.000130 -0.004833 -0.000002 0.000922 -0.000068 13 H 0.000008 -0.000132 -0.000002 0.000185 -0.000018 14 H -0.000132 0.000008 -0.000002 -0.000019 0.000184 15 C 0.005787 0.005781 0.371800 0.254604 0.254769 16 C 0.374907 -0.034084 0.002743 -0.031236 0.219214 17 C -0.034066 0.374884 0.002733 0.219237 -0.031244 18 H -0.000563 -0.000563 -0.062423 -0.052605 -0.052575 19 H 0.607822 -0.005355 0.000196 0.002536 -0.044335 20 H -0.005355 0.607917 0.000198 -0.044323 0.002534 21 H 0.000196 0.000198 0.604445 -0.034345 -0.034372 22 O 0.002536 -0.044323 -0.034345 8.286654 -0.046028 23 O -0.044335 0.002534 -0.034372 -0.046028 8.286418 Mulliken charges: 1 1 C -0.118430 2 C -0.118497 3 C -0.145192 4 C -0.278816 5 C -0.278802 6 C -0.145201 7 H 0.131311 8 H 0.131318 9 H 0.129603 10 H 0.148135 11 H 0.148162 12 H 0.129599 13 H 0.140503 14 H 0.140519 15 C 0.206011 16 C 0.127552 17 C 0.127569 18 H 0.128890 19 H 0.143049 20 H 0.143002 21 H 0.149227 22 O -0.519787 23 O -0.519726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012882 2 C 0.012821 3 C -0.015588 4 C 0.009838 5 C 0.009864 6 C -0.015602 15 C 0.484128 16 C 0.270601 17 C 0.270570 22 O -0.519787 23 O -0.519726 Electronic spatial extent (au): = 1324.6919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3616 Y= 0.0011 Z= 0.1190 Tot= 1.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5395 YY= -66.7345 ZZ= -63.3252 XY= -0.0012 XZ= 2.0303 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3269 YY= -1.8681 ZZ= 1.5412 XY= -0.0012 XZ= 2.0303 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3104 YYY= 0.0066 ZZZ= -2.6943 XYY= -9.5769 XXY= -0.0034 XXZ= 1.7863 XZZ= 6.5539 YZZ= -0.0015 YYZ= -2.7127 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7515 YYYY= -450.9464 ZZZZ= -383.5327 XXXY= -0.0196 XXXZ= 15.5512 YYYX= -0.0048 YYYZ= 0.0012 ZZZX= -8.5275 ZZZY= 0.0020 XXYY= -233.9844 XXZZ= -209.4002 YYZZ= -136.5739 XXYZ= 0.0033 YYXZ= 4.0940 ZZXY= 0.0057 N-N= 6.751251592092D+02 E-N=-2.515415289304D+03 KE= 4.958030639191D+02 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 0.004540624 0.001292666 0.002556279 2 6 0.004589923 -0.001296589 0.002559336 3 6 -0.002774492 0.001836156 -0.004812857 4 6 0.003369436 0.007535811 0.007568814 5 6 0.003370421 -0.007559418 0.007584899 6 6 -0.002695990 -0.001798782 -0.004853076 7 1 -0.006959863 0.000397459 -0.003528880 8 1 -0.006970183 -0.000389486 -0.003538602 9 1 0.000227788 -0.008659927 -0.001017500 10 1 -0.005271471 -0.001207424 -0.002941459 11 1 -0.005283620 0.001214825 -0.002954444 12 1 0.000211823 0.008648948 -0.000995953 13 1 0.003994243 0.000776345 -0.004270073 14 1 0.004000457 -0.000770456 -0.004266794 15 6 -0.018941975 -0.000099401 -0.023850218 16 6 0.012887508 0.007473889 0.002772464 17 6 0.012694351 -0.007500793 0.002831230 18 1 0.007566123 0.000020121 0.000098460 19 1 -0.006840644 -0.006274759 0.006255104 20 1 -0.006801232 0.006262929 0.006233891 21 1 -0.001363622 0.000004760 0.009613480 22 8 0.003283389 0.013190628 0.004475620 23 8 0.003167006 -0.013097503 0.004480277 ------------------------------------------------------------------- Cartesian Forces: Max 0.023850218 RMS 0.006580646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013186819 RMS 0.003046064 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01257 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10109 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23749 0.24150 Eigenvalues --- 0.25430 0.25783 0.27146 0.27709 0.27806 Eigenvalues --- 0.29932 0.32903 0.32905 0.32939 0.32942 Eigenvalues --- 0.33157 0.33159 0.33286 0.33286 0.33744 Eigenvalues --- 0.33804 0.36132 0.36215 0.36218 0.36245 Eigenvalues --- 0.39148 0.39337 0.50941 RFO step: Lambda=-7.86617805D-03 EMin= 3.62573474D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02383767 RMS(Int)= 0.00060855 Iteration 2 RMS(Cart)= 0.00054825 RMS(Int)= 0.00029770 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53611 -0.00452 0.00000 -0.01022 -0.01032 2.52578 R2 2.86810 0.00118 0.00000 0.00195 0.00191 2.87001 R3 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R4 2.86823 0.00116 0.00000 0.00190 0.00185 2.87008 R5 2.03742 0.00607 0.00000 0.01641 0.01641 2.05383 R6 2.93052 -0.00019 0.00000 0.00112 0.00104 2.93156 R7 2.09223 -0.00865 0.00000 -0.02568 -0.02568 2.06654 R8 2.93599 -0.00189 0.00000 -0.00686 -0.00674 2.92925 R9 2.91807 0.00361 0.00000 0.01762 0.01738 2.93545 R10 2.08772 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R11 2.08553 -0.00563 0.00000 -0.01653 -0.01653 2.06900 R12 2.93051 -0.00019 0.00000 0.00110 0.00102 2.93153 R13 2.08777 -0.00608 0.00000 -0.01792 -0.01792 2.06985 R14 2.08553 -0.00563 0.00000 -0.01652 -0.01652 2.06901 R15 2.09218 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R16 2.93634 -0.00192 0.00000 -0.00697 -0.00685 2.92948 R17 2.07662 -0.00112 0.00000 -0.00323 -0.00323 2.07340 R18 2.07764 -0.00402 0.00000 -0.01164 -0.01164 2.06601 R19 2.71921 -0.01319 0.00000 -0.03350 -0.03336 2.68584 R20 2.71855 -0.01311 0.00000 -0.03327 -0.03313 2.68542 R21 2.94328 -0.00464 0.00000 -0.01542 -0.01525 2.92803 R22 2.09160 -0.00851 0.00000 -0.02522 -0.02522 2.06638 R23 2.72854 -0.00484 0.00000 -0.01185 -0.01189 2.71665 R24 2.09153 -0.00848 0.00000 -0.02513 -0.02513 2.06640 R25 2.72814 -0.00479 0.00000 -0.01168 -0.01173 2.71642 A1 1.99984 -0.00018 0.00000 -0.00584 -0.00590 1.99394 A2 2.20317 -0.00492 0.00000 -0.02696 -0.02694 2.17623 A3 2.08006 0.00511 0.00000 0.03288 0.03290 2.11296 A4 1.99979 -0.00017 0.00000 -0.00581 -0.00587 1.99392 A5 2.20328 -0.00493 0.00000 -0.02701 -0.02699 2.17629 A6 2.08000 0.00511 0.00000 0.03289 0.03292 2.11292 A7 1.87387 0.00149 0.00000 0.01245 0.01248 1.88635 A8 1.97465 -0.00101 0.00000 -0.01274 -0.01271 1.96193 A9 1.84536 0.00091 0.00000 0.01533 0.01535 1.86071 A10 1.93123 -0.00011 0.00000 0.00332 0.00321 1.93444 A11 1.90751 -0.00101 0.00000 -0.00728 -0.00731 1.90020 A12 1.92802 -0.00022 0.00000 -0.01019 -0.01023 1.91779 A13 1.91979 -0.00144 0.00000 -0.01041 -0.01042 1.90937 A14 1.90696 0.00013 0.00000 -0.00070 -0.00064 1.90632 A15 1.91159 -0.00082 0.00000 -0.01315 -0.01312 1.89848 A16 1.93619 0.00126 0.00000 0.01247 0.01238 1.94857 A17 1.92925 0.00113 0.00000 0.00999 0.00991 1.93916 A18 1.85901 -0.00023 0.00000 0.00184 0.00171 1.86072 A19 1.91980 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A20 1.93616 0.00126 0.00000 0.01249 0.01240 1.94856 A21 1.92925 0.00113 0.00000 0.00999 0.00991 1.93917 A22 1.90695 0.00012 0.00000 -0.00076 -0.00070 1.90625 A23 1.91166 -0.00082 0.00000 -0.01314 -0.01310 1.89856 A24 1.85896 -0.00023 0.00000 0.00190 0.00177 1.86072 A25 1.87398 0.00148 0.00000 0.01238 0.01241 1.88639 A26 1.97477 -0.00102 0.00000 -0.01281 -0.01278 1.96199 A27 1.84545 0.00092 0.00000 0.01536 0.01537 1.86083 A28 1.93136 -0.00012 0.00000 0.00321 0.00310 1.93446 A29 1.90728 -0.00100 0.00000 -0.00722 -0.00724 1.90004 A30 1.92779 -0.00021 0.00000 -0.01004 -0.01007 1.91772 A31 2.01750 -0.00811 0.00000 -0.07614 -0.07607 1.94143 A32 1.91148 0.00112 0.00000 0.01003 0.00987 1.92135 A33 1.91209 0.00108 0.00000 0.00973 0.00957 1.92167 A34 1.87319 0.00161 0.00000 0.02243 0.02172 1.89492 A35 1.87331 0.00159 0.00000 0.02233 0.02163 1.89494 A36 1.87048 0.00353 0.00000 0.01819 0.01793 1.88841 A37 1.91462 0.00026 0.00000 -0.00346 -0.00360 1.91101 A38 1.95108 -0.00291 0.00000 -0.03700 -0.03841 1.91266 A39 1.95097 0.00336 0.00000 0.03592 0.03583 1.98680 A40 1.99180 -0.00099 0.00000 -0.03060 -0.03173 1.96007 A41 1.83629 -0.00156 0.00000 -0.00043 -0.00059 1.83570 A42 1.81422 0.00221 0.00000 0.04237 0.04305 1.85727 A43 1.91445 0.00027 0.00000 -0.00339 -0.00353 1.91092 A44 1.95086 -0.00289 0.00000 -0.03681 -0.03823 1.91263 A45 1.95054 0.00338 0.00000 0.03618 0.03608 1.98662 A46 1.99178 -0.00100 0.00000 -0.03066 -0.03178 1.96000 A47 1.83665 -0.00159 0.00000 -0.00063 -0.00080 1.83585 A48 1.81476 0.00220 0.00000 0.04208 0.04275 1.85751 A49 1.91063 -0.00019 0.00000 -0.00797 -0.00770 1.90292 A50 1.91076 -0.00020 0.00000 -0.00806 -0.00780 1.90297 D1 0.00012 -0.00001 0.00000 -0.00013 -0.00013 0.00000 D2 -3.12512 -0.00084 0.00000 -0.00558 -0.00538 -3.13050 D3 3.12526 0.00084 0.00000 0.00544 0.00524 3.13050 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 1.00373 0.00087 0.00000 0.00814 0.00823 1.01196 D6 3.13992 0.00111 0.00000 0.01270 0.01259 -3.13068 D7 -1.03111 0.00087 0.00000 0.00306 0.00282 -1.02829 D8 -2.12266 0.00019 0.00000 0.00357 0.00367 -2.11899 D9 0.01353 0.00043 0.00000 0.00813 0.00803 0.02156 D10 2.12568 0.00019 0.00000 -0.00151 -0.00173 2.12395 D11 -1.00395 -0.00086 0.00000 -0.00791 -0.00799 -1.01194 D12 -3.13982 -0.00112 0.00000 -0.01269 -0.01258 3.13078 D13 1.03106 -0.00087 0.00000 -0.00288 -0.00265 1.02841 D14 2.12254 -0.00018 0.00000 -0.00344 -0.00355 2.11900 D15 -0.01333 -0.00044 0.00000 -0.00823 -0.00813 -0.02147 D16 -2.12564 -0.00019 0.00000 0.00158 0.00180 -2.12384 D17 0.95508 0.00015 0.00000 0.00555 0.00569 0.96077 D18 3.08439 0.00087 0.00000 0.01393 0.01397 3.09836 D19 -1.16863 0.00019 0.00000 0.00832 0.00832 -1.16031 D20 3.11767 -0.00019 0.00000 0.00011 0.00026 3.11793 D21 -1.03619 0.00053 0.00000 0.00849 0.00854 -1.02766 D22 0.99397 -0.00014 0.00000 0.00287 0.00289 0.99686 D23 -1.03865 -0.00120 0.00000 -0.01529 -0.01521 -1.05387 D24 1.09066 -0.00048 0.00000 -0.00691 -0.00693 1.08373 D25 3.12083 -0.00115 0.00000 -0.01253 -0.01258 3.10825 D26 -0.97678 0.00051 0.00000 0.00051 0.00037 -0.97641 D27 1.25084 -0.00280 0.00000 -0.07065 -0.07015 1.18068 D28 -3.00676 0.00027 0.00000 -0.01825 -0.01847 -3.02523 D29 1.03531 0.00224 0.00000 0.01948 0.01940 1.05471 D30 -3.02025 -0.00107 0.00000 -0.05168 -0.05113 -3.07138 D31 -0.99466 0.00199 0.00000 0.00071 0.00056 -0.99410 D32 -3.11908 0.00130 0.00000 0.01225 0.01217 -3.10691 D33 -0.89146 -0.00201 0.00000 -0.05892 -0.05836 -0.94981 D34 1.13413 0.00105 0.00000 -0.00652 -0.00667 1.12746 D35 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D36 2.11174 0.00002 0.00000 0.00035 0.00028 2.11201 D37 -2.11335 0.00124 0.00000 0.01685 0.01689 -2.09647 D38 -2.11198 -0.00002 0.00000 -0.00029 -0.00022 -2.11219 D39 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D40 2.05797 0.00121 0.00000 0.01649 0.01660 2.07457 D41 2.11303 -0.00123 0.00000 -0.01671 -0.01674 2.09629 D42 -2.05831 -0.00122 0.00000 -0.01643 -0.01654 -2.07484 D43 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D44 -0.95489 -0.00015 0.00000 -0.00570 -0.00584 -0.96073 D45 -3.11780 0.00020 0.00000 -0.00006 -0.00021 -3.11800 D46 1.03889 0.00120 0.00000 0.01517 0.01509 1.05398 D47 -3.08418 -0.00087 0.00000 -0.01404 -0.01408 -3.09826 D48 1.03610 -0.00052 0.00000 -0.00840 -0.00845 1.02765 D49 -1.09040 0.00048 0.00000 0.00683 0.00685 -1.08355 D50 1.16887 -0.00020 0.00000 -0.00847 -0.00847 1.16039 D51 -0.99404 0.00015 0.00000 -0.00283 -0.00284 -0.99688 D52 -3.12054 0.00115 0.00000 0.01240 0.01246 -3.10809 D53 0.97636 -0.00051 0.00000 -0.00049 -0.00035 0.97601 D54 -1.25093 0.00279 0.00000 0.07052 0.07002 -1.18091 D55 3.00641 -0.00028 0.00000 0.01821 0.01843 3.02483 D56 -1.03580 -0.00223 0.00000 -0.01942 -0.01934 -1.05513 D57 3.02009 0.00107 0.00000 0.05159 0.05103 3.07112 D58 0.99425 -0.00200 0.00000 -0.00072 -0.00056 0.99369 D59 3.11873 -0.00129 0.00000 -0.01220 -0.01212 3.10661 D60 0.89144 0.00201 0.00000 0.05881 0.05825 0.94969 D61 -1.13441 -0.00106 0.00000 0.00650 0.00665 -1.12775 D62 1.75085 0.00345 0.00000 0.02887 0.02900 1.77985 D63 -2.32959 -0.00483 0.00000 -0.04427 -0.04471 -2.37430 D64 -0.32199 -0.00048 0.00000 0.00133 0.00115 -0.32085 D65 -1.74994 -0.00349 0.00000 -0.02927 -0.02939 -1.77934 D66 2.33002 0.00483 0.00000 0.04414 0.04458 2.37460 D67 0.32251 0.00047 0.00000 -0.00152 -0.00134 0.32117 D68 0.00031 0.00000 0.00000 -0.00004 -0.00004 0.00027 D69 2.20457 -0.00443 0.00000 -0.07587 -0.07554 2.12904 D70 -2.10042 -0.00323 0.00000 -0.04077 -0.04060 -2.14102 D71 -2.20440 0.00445 0.00000 0.07608 0.07575 -2.12865 D72 -0.00014 0.00002 0.00000 0.00025 0.00025 0.00012 D73 1.97806 0.00121 0.00000 0.03536 0.03519 2.01324 D74 2.10144 0.00322 0.00000 0.04046 0.04030 2.14174 D75 -1.97748 -0.00121 0.00000 -0.03536 -0.03519 -2.01267 D76 0.00071 -0.00001 0.00000 -0.00026 -0.00026 0.00045 D77 1.88027 0.00144 0.00000 0.01827 0.01834 1.89861 D78 -0.19671 0.00029 0.00000 0.00355 0.00342 -0.19329 D79 -2.29564 0.00109 0.00000 0.01879 0.01962 -2.27601 D80 -1.88130 -0.00143 0.00000 -0.01791 -0.01797 -1.89927 D81 0.19547 -0.00026 0.00000 -0.00310 -0.00296 0.19251 D82 2.29478 -0.00109 0.00000 -0.01860 -0.01944 2.27534 Item Value Threshold Converged? Maximum Force 0.013187 0.000450 NO RMS Force 0.003046 0.000300 NO Maximum Displacement 0.133578 0.001800 NO RMS Displacement 0.023878 0.001200 NO Predicted change in Energy=-4.239043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022083 -0.667851 -0.665529 2 6 0 -2.021926 0.668736 -0.664991 3 6 0 -0.793664 1.291963 -0.024943 4 6 0 -0.697324 0.776087 1.434909 5 6 0 -0.697495 -0.777286 1.434259 6 6 0 -0.794008 -1.291894 -0.026011 7 1 0 -2.819260 -1.286141 -1.069833 8 1 0 -2.818923 1.287590 -1.068774 9 1 0 -0.819483 2.384932 -0.050344 10 1 0 0.207900 1.179804 1.901077 11 1 0 0.207703 -1.181580 1.899963 12 1 0 -0.819999 -2.384833 -0.052362 13 1 0 -1.545372 -1.171689 2.003726 14 1 0 -1.545190 1.170196 2.004589 15 6 0 2.312429 -0.000042 0.310160 16 6 0 0.431595 0.774970 -0.821334 17 6 0 0.431601 -0.774475 -0.821830 18 1 0 2.189483 -0.000297 1.400443 19 1 0 0.413241 1.190288 -1.832705 20 1 0 0.413367 -1.189079 -1.833509 21 1 0 3.369431 -0.000183 0.030849 22 8 0 1.695854 -1.151209 -0.250829 23 8 0 1.696261 1.151182 -0.250593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336587 0.000000 3 C 2.400050 1.518783 0.000000 4 C 2.872592 2.485091 1.551315 0.000000 5 C 2.485079 2.872620 2.533833 1.553373 0.000000 6 C 1.518743 2.400031 2.583858 2.533808 1.551297 7 H 1.086847 2.149694 3.441142 3.876742 3.321339 8 H 2.149724 1.086842 2.278438 3.321332 3.876769 9 H 3.338291 2.183801 1.093568 2.193007 3.495504 10 H 3.869641 3.437734 2.173767 1.095322 2.206323 11 H 3.437675 3.869612 3.290352 2.206311 1.095316 12 H 2.183805 3.338296 3.676993 3.495488 2.193001 13 H 2.757903 3.276632 3.278742 2.199220 1.094871 14 H 3.276488 2.757788 2.167630 1.094868 2.199216 15 C 4.492875 4.492751 3.380737 3.305457 3.305654 16 C 2.850709 2.460791 1.550090 2.522914 2.961763 17 C 2.460967 2.850833 2.531100 2.961686 2.522856 18 H 4.738264 4.738099 3.549764 2.989584 2.989899 19 H 3.278076 2.750565 2.175996 3.475949 3.972170 20 H 2.750867 3.278348 3.299001 3.972162 3.475902 21 H 5.477147 5.477077 4.359371 4.371782 4.371880 22 O 3.772090 4.160002 3.495399 3.504780 2.950840 23 O 4.160184 3.772187 2.504089 2.951417 3.505393 6 7 8 9 10 6 C 0.000000 7 H 2.278430 0.000000 8 H 3.441130 2.573731 0.000000 9 H 3.676995 4.302934 2.497823 0.000000 10 H 3.290407 4.906209 4.241850 2.513144 0.000000 11 H 2.173699 4.241831 4.906186 4.192709 2.361384 12 H 1.093565 2.497882 4.302962 4.769765 4.192748 13 H 2.167678 3.329062 4.136453 4.170812 2.934965 14 H 3.278643 4.136293 3.328924 2.494992 1.756170 15 C 3.381100 5.467418 5.467195 3.953091 2.889999 16 C 2.531121 3.857199 3.299980 2.179816 2.761423 17 C 1.550215 3.300213 3.857331 3.484573 3.359088 18 H 3.550241 5.730895 5.730603 4.104628 2.360073 19 H 3.298912 4.142914 3.322641 2.474589 3.739439 20 H 2.176092 3.323026 4.143237 4.180090 4.427297 21 H 4.359584 6.416002 6.415860 4.821034 3.858161 22 O 2.503946 4.590776 5.196151 4.344123 3.504045 23 O 3.495783 5.196309 4.590743 2.809129 2.616433 11 12 13 14 15 11 H 0.000000 12 H 2.513078 0.000000 13 H 1.756171 2.495071 0.000000 14 H 2.935035 4.170753 2.341886 0.000000 15 C 2.890221 3.953575 4.373048 4.372845 0.000000 16 C 3.359118 3.484561 3.959652 3.471271 2.327758 17 C 2.761163 2.179871 3.471306 3.959557 2.327802 18 H 2.360593 4.105318 3.960461 3.960155 1.097193 19 H 4.427281 4.179951 4.912566 4.308211 3.100914 20 H 3.739140 2.474572 4.308287 4.912548 3.100896 21 H 3.858213 4.821287 5.424017 5.423923 1.093283 22 O 2.615611 2.809045 3.948288 4.580415 1.421288 23 O 3.504636 4.344452 4.581033 3.948824 1.421063 16 17 18 19 20 16 C 0.000000 17 C 1.549445 0.000000 18 H 2.937261 2.937345 0.000000 19 H 1.093479 2.209638 3.876309 0.000000 20 H 2.209598 1.093491 3.876369 2.379368 0.000000 21 H 3.155624 3.155541 1.807779 3.691763 3.691560 22 O 2.373604 1.437465 2.072430 3.103230 2.037420 23 O 1.437589 2.373569 2.072460 2.037339 3.102944 21 22 23 21 H 0.000000 22 O 2.050625 0.000000 23 O 2.050451 2.302391 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.027755 -0.667830 -0.668576 2 6 0 -2.027584 0.668758 -0.668038 3 6 0 -0.799315 1.291972 -0.027990 4 6 0 -0.702981 0.776094 1.431862 5 6 0 -0.703169 -0.777279 1.431211 6 6 0 -0.799687 -1.291886 -0.029058 7 1 0 -2.824940 -1.286110 -1.072880 8 1 0 -2.824575 1.287621 -1.071821 9 1 0 -0.825122 2.384940 -0.053392 10 1 0 0.202247 1.179802 1.898030 11 1 0 0.202024 -1.181582 1.896916 12 1 0 -0.825691 -2.384824 -0.055409 13 1 0 -1.551050 -1.171673 2.000679 14 1 0 -1.550843 1.170213 2.001542 15 6 0 2.306763 -0.000067 0.307112 16 6 0 0.425938 0.774965 -0.824382 17 6 0 0.425927 -0.774480 -0.824877 18 1 0 2.183817 -0.000321 1.397396 19 1 0 0.407588 1.190283 -1.835752 20 1 0 0.407689 -1.189084 -1.836556 21 1 0 3.363766 -0.000221 0.027802 22 8 0 1.690176 -1.151228 -0.253876 23 8 0 1.690608 1.151163 -0.253640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131464 1.1749617 1.0760771 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8564075216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000136 0.000002 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584497834 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0093 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 0.002329151 -0.003879248 0.000497016 2 6 0.002342334 0.003884824 0.000515412 3 6 -0.000861266 0.000370062 -0.001047355 4 6 -0.000468344 0.000846821 0.001462492 5 6 -0.000468630 -0.000848177 0.001471828 6 6 -0.000817193 -0.000360784 -0.001063867 7 1 -0.000592206 0.000880227 -0.000152220 8 1 -0.000595694 -0.000882262 -0.000154868 9 1 0.000149633 0.000325293 0.000209458 10 1 0.000183465 -0.000445991 -0.000574431 11 1 0.000184912 0.000447297 -0.000571658 12 1 0.000144282 -0.000326965 0.000210989 13 1 -0.000096891 0.000524486 0.000118534 14 1 -0.000096036 -0.000523896 0.000122824 15 6 -0.008504769 -0.000067984 -0.008034191 16 6 0.004630650 0.002800512 0.001417559 17 6 0.004532173 -0.002805327 0.001424603 18 1 0.001912020 0.000007151 0.002537224 19 1 -0.000670217 -0.000478513 -0.000637637 20 1 -0.000661046 0.000475627 -0.000633946 21 1 0.002157803 -0.000002814 0.001983832 22 8 -0.002326622 0.005104667 0.000459766 23 8 -0.002407508 -0.005045006 0.000438635 ------------------------------------------------------------------- Cartesian Forces: Max 0.008504769 RMS 0.002215226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005126302 RMS 0.000934573 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.35D-03 DEPred=-4.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6898D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01259 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08830 0.09153 0.10046 0.10240 Eigenvalues --- 0.11748 0.12067 0.12161 0.15554 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23703 0.24191 Eigenvalues --- 0.25246 0.25772 0.27141 0.27757 0.27792 Eigenvalues --- 0.29954 0.32044 0.32904 0.32923 0.32940 Eigenvalues --- 0.33108 0.33158 0.33249 0.33286 0.33752 Eigenvalues --- 0.34382 0.34987 0.36129 0.36216 0.36266 Eigenvalues --- 0.39337 0.39455 0.51660 RFO step: Lambda=-5.97407503D-04 EMin= 3.65425645D-03 Quartic linear search produced a step of 0.10805. Iteration 1 RMS(Cart)= 0.00897544 RMS(Int)= 0.00009198 Iteration 2 RMS(Cart)= 0.00007563 RMS(Int)= 0.00004111 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52578 0.00266 -0.00112 0.00544 0.00432 2.53010 R2 2.87001 -0.00169 0.00021 -0.00624 -0.00604 2.86397 R3 2.05384 -0.00001 0.00177 -0.00056 0.00121 2.05505 R4 2.87008 -0.00170 0.00020 -0.00627 -0.00608 2.86401 R5 2.05383 -0.00001 0.00177 -0.00056 0.00122 2.05505 R6 2.93156 0.00115 0.00011 0.00435 0.00445 2.93601 R7 2.06654 0.00032 -0.00278 0.00191 -0.00087 2.06568 R8 2.92925 -0.00012 -0.00073 0.00002 -0.00069 2.92855 R9 2.93545 0.00055 0.00188 0.00089 0.00272 2.93817 R10 2.06986 -0.00026 -0.00193 -0.00027 -0.00220 2.06766 R11 2.06900 -0.00005 -0.00179 0.00037 -0.00141 2.06759 R12 2.93153 0.00116 0.00011 0.00439 0.00448 2.93601 R13 2.06985 -0.00026 -0.00194 -0.00026 -0.00220 2.06765 R14 2.06901 -0.00005 -0.00179 0.00037 -0.00142 2.06759 R15 2.06654 0.00032 -0.00277 0.00191 -0.00086 2.06568 R16 2.92948 -0.00015 -0.00074 -0.00013 -0.00085 2.92863 R17 2.07340 0.00231 -0.00035 0.00765 0.00731 2.08070 R18 2.06601 0.00158 -0.00126 0.00556 0.00430 2.07031 R19 2.68584 -0.00409 -0.00360 -0.01184 -0.01541 2.67044 R20 2.68542 -0.00402 -0.00358 -0.01163 -0.01516 2.67026 R21 2.92803 0.00058 -0.00165 0.00649 0.00484 2.93287 R22 2.06638 0.00042 -0.00273 0.00223 -0.00049 2.06589 R23 2.71665 -0.00513 -0.00128 -0.01364 -0.01493 2.70172 R24 2.06640 0.00042 -0.00272 0.00222 -0.00049 2.06591 R25 2.71642 -0.00508 -0.00127 -0.01352 -0.01480 2.70162 A1 1.99394 0.00013 -0.00064 0.00298 0.00233 1.99627 A2 2.17623 -0.00116 -0.00291 -0.00797 -0.01089 2.16535 A3 2.11296 0.00103 0.00355 0.00493 0.00848 2.12144 A4 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A5 2.17629 -0.00116 -0.00292 -0.00800 -0.01092 2.16537 A6 2.11292 0.00103 0.00356 0.00496 0.00851 2.12143 A7 1.88635 0.00005 0.00135 -0.00064 0.00071 1.88706 A8 1.96193 0.00033 -0.00137 0.00454 0.00318 1.96511 A9 1.86071 -0.00064 0.00166 -0.00656 -0.00491 1.85580 A10 1.93444 -0.00006 0.00035 -0.00009 0.00023 1.93467 A11 1.90020 0.00007 -0.00079 0.00001 -0.00077 1.89943 A12 1.91779 0.00024 -0.00111 0.00237 0.00126 1.91905 A13 1.90937 0.00012 -0.00113 0.00218 0.00105 1.91042 A14 1.90632 -0.00025 -0.00007 -0.00454 -0.00461 1.90171 A15 1.89848 0.00036 -0.00142 0.00612 0.00470 1.90318 A16 1.94857 -0.00018 0.00134 -0.00541 -0.00409 1.94448 A17 1.93916 -0.00030 0.00107 -0.00284 -0.00178 1.93738 A18 1.86072 0.00028 0.00018 0.00473 0.00490 1.86562 A19 1.90936 0.00011 -0.00113 0.00219 0.00106 1.91042 A20 1.94856 -0.00018 0.00134 -0.00541 -0.00409 1.94447 A21 1.93917 -0.00030 0.00107 -0.00285 -0.00180 1.93737 A22 1.90625 -0.00025 -0.00008 -0.00450 -0.00458 1.90167 A23 1.89856 0.00036 -0.00142 0.00607 0.00466 1.90322 A24 1.86072 0.00028 0.00019 0.00474 0.00492 1.86564 A25 1.88639 0.00004 0.00134 -0.00063 0.00071 1.88709 A26 1.96199 0.00033 -0.00138 0.00450 0.00313 1.96512 A27 1.86083 -0.00064 0.00166 -0.00662 -0.00496 1.85586 A28 1.93446 -0.00006 0.00034 -0.00010 0.00021 1.93467 A29 1.90004 0.00007 -0.00078 0.00008 -0.00070 1.89934 A30 1.91772 0.00023 -0.00109 0.00240 0.00132 1.91903 A31 1.94143 -0.00229 -0.00822 -0.02251 -0.03071 1.91072 A32 1.92135 0.00035 0.00107 0.00519 0.00620 1.92755 A33 1.92167 0.00034 0.00103 0.00508 0.00605 1.92772 A34 1.89492 0.00030 0.00235 0.00484 0.00704 1.90196 A35 1.89494 0.00031 0.00234 0.00488 0.00707 1.90201 A36 1.88841 0.00108 0.00194 0.00318 0.00504 1.89345 A37 1.91101 0.00026 -0.00039 0.00169 0.00129 1.91230 A38 1.91266 0.00002 -0.00415 0.00253 -0.00179 1.91088 A39 1.98680 -0.00027 0.00387 -0.00724 -0.00337 1.98343 A40 1.96007 -0.00020 -0.00343 -0.00304 -0.00659 1.95349 A41 1.83570 -0.00053 -0.00006 -0.00253 -0.00264 1.83306 A42 1.85727 0.00069 0.00465 0.00828 0.01302 1.87029 A43 1.91092 0.00027 -0.00038 0.00173 0.00133 1.91225 A44 1.91263 0.00002 -0.00413 0.00256 -0.00173 1.91090 A45 1.98662 -0.00027 0.00390 -0.00718 -0.00328 1.98333 A46 1.96000 -0.00020 -0.00343 -0.00302 -0.00657 1.95343 A47 1.83585 -0.00053 -0.00009 -0.00257 -0.00270 1.83314 A48 1.85751 0.00069 0.00462 0.00817 0.01287 1.87038 A49 1.90292 -0.00003 -0.00083 -0.00118 -0.00198 1.90095 A50 1.90297 -0.00003 -0.00084 -0.00119 -0.00200 1.90097 D1 0.00000 0.00000 -0.00001 0.00005 0.00003 0.00003 D2 -3.13050 0.00015 -0.00058 0.00640 0.00580 -3.12470 D3 3.13050 -0.00016 0.00057 -0.00638 -0.00579 3.12471 D4 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 D5 1.01196 -0.00027 0.00089 -0.00437 -0.00348 1.00848 D6 -3.13068 -0.00010 0.00136 -0.00200 -0.00066 -3.13134 D7 -1.02829 -0.00004 0.00031 -0.00072 -0.00045 -1.02874 D8 -2.11899 -0.00011 0.00040 0.00189 0.00231 -2.11668 D9 0.02156 0.00006 0.00087 0.00426 0.00513 0.02669 D10 2.12395 0.00012 -0.00019 0.00554 0.00534 2.12929 D11 -1.01194 0.00027 -0.00086 0.00428 0.00341 -1.00853 D12 3.13078 0.00010 -0.00136 0.00188 0.00054 3.13132 D13 1.02841 0.00004 -0.00029 0.00058 0.00033 1.02874 D14 2.11900 0.00011 -0.00038 -0.00191 -0.00232 2.11667 D15 -0.02147 -0.00006 -0.00088 -0.00431 -0.00520 -0.02666 D16 -2.12384 -0.00013 0.00019 -0.00561 -0.00540 -2.12924 D17 0.96077 -0.00027 0.00061 -0.00468 -0.00405 0.95672 D18 3.09836 -0.00058 0.00151 -0.01287 -0.01136 3.08700 D19 -1.16031 -0.00019 0.00090 -0.00634 -0.00545 -1.16576 D20 3.11793 0.00014 0.00003 0.00051 0.00055 3.11849 D21 -1.02766 -0.00018 0.00092 -0.00769 -0.00676 -1.03441 D22 0.99686 0.00022 0.00031 -0.00116 -0.00085 0.99601 D23 -1.05387 0.00043 -0.00164 0.00340 0.00176 -1.05210 D24 1.08373 0.00012 -0.00075 -0.00480 -0.00555 1.07818 D25 3.10825 0.00051 -0.00136 0.00173 0.00036 3.10861 D26 -0.97641 -0.00008 0.00004 0.00060 0.00062 -0.97579 D27 1.18068 -0.00015 -0.00758 -0.00041 -0.00793 1.17275 D28 -3.02523 0.00057 -0.00200 0.00719 0.00518 -3.02005 D29 1.05471 -0.00034 0.00210 -0.00361 -0.00152 1.05319 D30 -3.07138 -0.00040 -0.00552 -0.00462 -0.01008 -3.08146 D31 -0.99410 0.00032 0.00006 0.00297 0.00303 -0.99107 D32 -3.10691 -0.00023 0.00131 -0.00224 -0.00094 -3.10785 D33 -0.94981 -0.00029 -0.00631 -0.00325 -0.00949 -0.95931 D34 1.12746 0.00043 -0.00072 0.00435 0.00362 1.13108 D35 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D36 2.11201 -0.00036 0.00003 -0.00769 -0.00766 2.10435 D37 -2.09647 -0.00033 0.00182 -0.00718 -0.00534 -2.10181 D38 -2.11219 0.00036 -0.00002 0.00774 0.00772 -2.10447 D39 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00009 D40 2.07457 0.00003 0.00179 0.00057 0.00237 2.07694 D41 2.09629 0.00033 -0.00181 0.00724 0.00542 2.10171 D42 -2.07484 -0.00003 -0.00179 -0.00045 -0.00225 -2.07710 D43 -0.00014 0.00000 0.00001 0.00006 0.00007 -0.00007 D44 -0.96073 0.00027 -0.00063 0.00470 0.00406 -0.95667 D45 -3.11800 -0.00014 -0.00002 -0.00043 -0.00047 -3.11847 D46 1.05398 -0.00043 0.00163 -0.00340 -0.00178 1.05220 D47 -3.09826 0.00058 -0.00152 0.01287 0.01135 -3.08691 D48 1.02765 0.00018 -0.00091 0.00773 0.00681 1.03446 D49 -1.08355 -0.00012 0.00074 0.00477 0.00550 -1.07805 D50 1.16039 0.00019 -0.00092 0.00633 0.00542 1.16581 D51 -0.99688 -0.00022 -0.00031 0.00119 0.00089 -0.99600 D52 -3.10809 -0.00051 0.00135 -0.00178 -0.00042 -3.10851 D53 0.97601 0.00009 -0.00004 -0.00042 -0.00043 0.97559 D54 -1.18091 0.00014 0.00757 0.00052 0.00804 -1.17288 D55 3.02483 -0.00057 0.00199 -0.00699 -0.00498 3.01985 D56 -1.05513 0.00034 -0.00209 0.00379 0.00171 -1.05342 D57 3.07112 0.00040 0.00551 0.00473 0.01018 3.08130 D58 0.99369 -0.00032 -0.00006 -0.00278 -0.00284 0.99084 D59 3.10661 0.00023 -0.00131 0.00237 0.00107 3.10769 D60 0.94969 0.00029 0.00629 0.00331 0.00954 0.95922 D61 -1.12775 -0.00043 0.00072 -0.00421 -0.00348 -1.13124 D62 1.77985 0.00103 0.00313 -0.00100 0.00218 1.78203 D63 -2.37430 -0.00138 -0.00483 -0.02243 -0.02736 -2.40166 D64 -0.32085 -0.00026 0.00012 -0.01224 -0.01216 -0.33301 D65 -1.77934 -0.00104 -0.00318 0.00080 -0.00242 -1.78175 D66 2.37460 0.00138 0.00482 0.02229 0.02720 2.40180 D67 0.32117 0.00026 -0.00015 0.01212 0.01202 0.33318 D68 0.00027 0.00000 0.00000 -0.00012 -0.00012 0.00015 D69 2.12904 0.00008 -0.00816 0.00233 -0.00579 2.12325 D70 -2.14102 0.00049 -0.00439 0.00904 0.00468 -2.13635 D71 -2.12865 -0.00008 0.00818 -0.00248 0.00566 -2.12299 D72 0.00012 0.00000 0.00003 -0.00004 -0.00001 0.00011 D73 2.01324 0.00041 0.00380 0.00668 0.01046 2.02370 D74 2.14174 -0.00050 0.00435 -0.00934 -0.00501 2.13674 D75 -2.01267 -0.00041 -0.00380 -0.00689 -0.01068 -2.02335 D76 0.00045 0.00000 -0.00003 -0.00018 -0.00021 0.00024 D77 1.89861 -0.00016 0.00198 -0.01013 -0.00812 1.89049 D78 -0.19329 0.00003 0.00037 -0.00643 -0.00606 -0.19935 D79 -2.27601 0.00019 0.00212 -0.00564 -0.00341 -2.27942 D80 -1.89927 0.00016 -0.00194 0.01040 0.00843 -1.89084 D81 0.19251 -0.00002 -0.00032 0.00675 0.00642 0.19894 D82 2.27534 -0.00018 -0.00210 0.00592 0.00369 2.27903 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.059972 0.001800 NO RMS Displacement 0.008990 0.001200 NO Predicted change in Energy=-3.452767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014201 -0.669012 -0.666568 2 6 0 -2.014091 0.669860 -0.666008 3 6 0 -0.790656 1.295038 -0.026240 4 6 0 -0.691442 0.776855 1.435105 5 6 0 -0.691562 -0.777959 1.434472 6 6 0 -0.790906 -1.294928 -0.027295 7 1 0 -2.819556 -1.277917 -1.070625 8 1 0 -2.819326 1.279256 -1.069566 9 1 0 -0.815922 2.387580 -0.050734 10 1 0 0.218696 1.176019 1.892810 11 1 0 0.218553 -1.177626 1.891773 12 1 0 -0.816354 -2.387446 -0.052681 13 1 0 -1.535295 -1.170281 2.010057 14 1 0 -1.535149 1.168849 2.010949 15 6 0 2.291655 -0.000161 0.310365 16 6 0 0.431870 0.776273 -0.824961 17 6 0 0.431824 -0.775733 -0.825504 18 1 0 2.168827 -0.000492 1.404552 19 1 0 0.405249 1.184854 -1.838608 20 1 0 0.405287 -1.183557 -1.839472 21 1 0 3.358826 -0.000249 0.062585 22 8 0 1.688765 -1.146745 -0.254274 23 8 0 1.689044 1.146714 -0.253742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338872 0.000000 3 C 2.400952 1.515568 0.000000 4 C 2.873543 2.485061 1.553668 0.000000 5 C 2.485077 2.873548 2.537876 1.554814 0.000000 6 C 1.515550 2.400943 2.589966 2.537871 1.553669 7 H 1.087486 2.146235 3.439080 3.876808 3.324730 8 H 2.146248 1.087486 2.281289 3.324707 3.876818 9 H 3.340341 2.182827 1.093109 2.194913 3.498848 10 H 3.865279 3.433525 2.171569 1.094156 2.203787 11 H 3.433509 3.865249 3.288060 2.203777 1.094151 12 H 2.182822 3.340339 3.682669 3.498845 2.194914 13 H 2.764949 3.282787 3.283106 2.198635 1.094120 14 H 3.282730 2.764864 2.172632 1.094120 2.198643 15 C 4.465663 4.465611 3.360279 3.281410 3.281489 16 C 2.845557 2.453429 1.549723 2.523831 2.963574 17 C 2.453505 2.845642 2.534043 2.963547 2.523785 18 H 4.715313 4.715230 3.533284 2.964176 2.964317 19 H 3.265614 2.737410 2.174168 3.476548 3.970980 20 H 2.737587 3.265817 3.295682 3.971005 3.476535 21 H 5.463362 5.463345 4.347856 4.346535 4.346557 22 O 3.756351 4.144964 3.487382 3.495658 2.941738 23 O 4.145033 3.756403 2.494527 2.942059 3.495957 6 7 8 9 10 6 C 0.000000 7 H 2.281282 0.000000 8 H 3.439076 2.557173 0.000000 9 H 3.682667 4.300069 2.505999 0.000000 10 H 3.288112 4.902523 4.244515 2.513101 0.000000 11 H 2.171541 4.244522 4.902500 4.189768 2.353645 12 H 1.093109 2.506009 4.300076 4.775026 4.189815 13 H 2.172661 3.339388 4.139208 4.174054 2.931783 14 H 3.283068 4.139138 3.339292 2.500625 1.757835 15 C 3.360449 5.446492 5.446397 3.935572 2.860889 16 C 2.534033 3.853805 3.298954 2.180074 2.755271 17 C 1.549765 3.299052 3.853897 3.487648 3.353207 18 H 3.533521 5.713343 5.713203 4.090167 2.329288 19 H 3.295598 4.129698 3.316356 2.476752 3.736089 20 H 2.174228 3.316571 4.129931 4.176596 4.419542 21 H 4.347937 6.410071 6.410028 4.810726 3.820176 22 O 2.494443 4.583514 5.183924 4.336627 3.488023 23 O 3.487555 5.183976 4.583506 2.802822 2.602012 11 12 13 14 15 11 H 0.000000 12 H 2.513086 0.000000 13 H 1.757847 2.500651 0.000000 14 H 2.931829 4.174024 2.339130 0.000000 15 C 2.860948 3.935817 4.347836 4.347758 0.000000 16 C 3.353188 3.487635 3.961834 3.473566 2.313140 17 C 2.755104 2.180097 3.473562 3.961799 2.313154 18 H 2.329506 4.090524 3.931356 3.931223 1.101059 19 H 4.419492 4.176504 4.911679 4.310973 3.095299 20 H 3.735920 2.476768 4.311022 4.911706 3.095256 21 H 3.820139 4.810835 5.395743 5.395731 1.095559 22 O 2.601538 2.802785 3.939837 4.570212 1.413135 23 O 3.488285 4.336788 4.570515 3.940144 1.413039 16 17 18 19 20 16 C 0.000000 17 C 1.552006 0.000000 18 H 2.931060 2.931097 0.000000 19 H 1.093219 2.207032 3.877285 0.000000 20 H 2.207005 1.093232 3.877294 2.368411 0.000000 21 H 3.155598 3.155538 1.793593 3.707105 3.706944 22 O 2.367164 1.429634 2.072694 3.097400 2.039981 23 O 1.429687 2.367132 2.072731 2.039947 3.097213 21 22 23 21 H 0.000000 22 O 2.050356 0.000000 23 O 2.050307 2.293459 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.020123 -0.669230 -0.666136 2 6 0 -2.020062 0.669642 -0.665864 3 6 0 -0.795991 1.295001 -0.027491 4 6 0 -0.695251 0.777135 1.433862 5 6 0 -0.695316 -0.777679 1.433562 6 6 0 -0.796147 -1.294965 -0.027991 7 1 0 -2.825873 -1.278251 -1.069232 8 1 0 -2.825735 1.278922 -1.068721 9 1 0 -0.821322 2.387537 -0.052193 10 1 0 0.215344 1.176430 1.890543 11 1 0 0.215285 -1.177215 1.890011 12 1 0 -0.821582 -2.387489 -0.053116 13 1 0 -1.538440 -1.169908 2.010101 14 1 0 -1.538379 1.169222 2.010491 15 6 0 2.286712 -0.000013 0.306214 16 6 0 0.425730 0.776109 -0.827360 17 6 0 0.425740 -0.775897 -0.827571 18 1 0 2.165013 -0.000114 1.400527 19 1 0 0.398049 1.184473 -1.841067 20 1 0 0.398173 -1.183938 -1.841424 21 1 0 3.353628 -0.000115 0.057334 22 8 0 1.683283 -1.146740 -0.257558 23 8 0 1.683478 1.146718 -0.257518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115845 1.1830343 1.0837431 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1239246263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000686 -0.000024 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584850420 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0092 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 -0.000033825 -0.001065415 0.000232241 2 6 -0.000026782 0.001069929 0.000233358 3 6 -0.001118688 -0.000597488 -0.000410068 4 6 -0.000140022 -0.000262219 -0.000117704 5 6 -0.000143831 0.000264468 -0.000117329 6 6 -0.001100951 0.000597014 -0.000413673 7 1 0.000190540 0.000434146 0.000046170 8 1 0.000189737 -0.000435677 0.000045737 9 1 0.000149847 0.000606555 0.000172558 10 1 0.000333868 0.000114158 0.000194082 11 1 0.000333985 -0.000115374 0.000195922 12 1 0.000148572 -0.000606033 0.000172769 13 1 -0.000318597 0.000005658 0.000060942 14 1 -0.000318745 -0.000006908 0.000062210 15 6 0.000276240 -0.000035345 -0.000576043 16 6 0.000821196 0.001271315 0.000982893 17 6 0.000778312 -0.001274735 0.000976070 18 1 -0.000039911 0.000005858 0.000823792 19 1 0.000137025 0.000282210 -0.000626919 20 1 0.000138398 -0.000283537 -0.000621500 21 1 0.000839243 0.000002324 0.000006033 22 8 -0.000531732 0.001266577 -0.000657218 23 8 -0.000563879 -0.001237482 -0.000664323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274735 RMS 0.000561626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839645 RMS 0.000282364 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-04 DEPred=-3.45D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5669D-01 Trust test= 1.02D+00 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01277 0.01609 Eigenvalues --- 0.01831 0.01969 0.02800 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08760 0.08869 0.10193 0.10268 Eigenvalues --- 0.11829 0.12033 0.12237 0.14986 0.15985 Eigenvalues --- 0.16309 0.19024 0.20781 0.23679 0.24186 Eigenvalues --- 0.25474 0.25782 0.27278 0.27763 0.27804 Eigenvalues --- 0.30067 0.32614 0.32904 0.32938 0.32941 Eigenvalues --- 0.33111 0.33158 0.33252 0.33286 0.33748 Eigenvalues --- 0.34288 0.35720 0.36093 0.36216 0.36760 Eigenvalues --- 0.38191 0.39317 0.51237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64678642D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02810 -0.02810 Iteration 1 RMS(Cart)= 0.00483405 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R2 2.86397 -0.00029 -0.00017 -0.00109 -0.00126 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.86401 -0.00029 -0.00017 -0.00110 -0.00127 2.86273 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.93601 0.00016 0.00012 0.00072 0.00085 2.93685 R7 2.06568 0.00060 -0.00002 0.00160 0.00157 2.06725 R8 2.92855 0.00083 -0.00002 0.00297 0.00295 2.93150 R9 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R10 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R11 2.06759 0.00028 -0.00004 0.00064 0.00060 2.06818 R12 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R13 2.06765 0.00040 -0.00006 0.00098 0.00092 2.06856 R14 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R15 2.06568 0.00060 -0.00002 0.00160 0.00157 2.06725 R16 2.92863 0.00082 -0.00002 0.00292 0.00290 2.93153 R17 2.08070 0.00082 0.00021 0.00281 0.00302 2.08372 R18 2.07031 0.00082 0.00012 0.00258 0.00270 2.07301 R19 2.67044 -0.00016 -0.00043 -0.00143 -0.00186 2.66858 R20 2.67026 -0.00013 -0.00043 -0.00134 -0.00177 2.66849 R21 2.93287 0.00083 0.00014 0.00308 0.00322 2.93608 R22 2.06589 0.00068 -0.00001 0.00188 0.00187 2.06775 R23 2.70172 -0.00042 -0.00042 -0.00194 -0.00236 2.69935 R24 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R25 2.70162 -0.00040 -0.00042 -0.00189 -0.00230 2.69931 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.16535 -0.00029 -0.00031 -0.00257 -0.00287 2.16247 A3 2.12144 0.00023 0.00024 0.00222 0.00245 2.12390 A4 1.99626 0.00005 0.00007 0.00038 0.00044 1.99670 A5 2.16537 -0.00029 -0.00031 -0.00258 -0.00289 2.16248 A6 2.12143 0.00024 0.00024 0.00223 0.00247 2.12389 A7 1.88706 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A8 1.96511 0.00014 0.00009 0.00201 0.00210 1.96720 A9 1.85580 0.00005 -0.00014 0.00012 -0.00002 1.85578 A10 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93324 A11 1.89943 0.00022 -0.00002 0.00137 0.00135 1.90077 A12 1.91905 -0.00010 0.00004 -0.00032 -0.00029 1.91877 A13 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A14 1.90171 0.00003 -0.00013 0.00080 0.00067 1.90238 A15 1.90318 -0.00006 0.00013 -0.00096 -0.00083 1.90235 A16 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94468 A17 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A18 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 A19 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A20 1.94447 -0.00007 -0.00011 0.00032 0.00020 1.94468 A21 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A22 1.90167 0.00003 -0.00013 0.00082 0.00069 1.90236 A23 1.90322 -0.00006 0.00013 -0.00099 -0.00086 1.90236 A24 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A25 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88543 A26 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A27 1.85586 0.00005 -0.00014 0.00009 -0.00005 1.85581 A28 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A29 1.89934 0.00022 -0.00002 0.00142 0.00140 1.90074 A30 1.91903 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A31 1.91072 -0.00014 -0.00086 -0.00281 -0.00367 1.90705 A32 1.92755 0.00015 0.00017 0.00041 0.00058 1.92813 A33 1.92772 0.00014 0.00017 0.00031 0.00048 1.92820 A34 1.90196 0.00033 0.00020 0.00261 0.00280 1.90476 A35 1.90201 0.00033 0.00020 0.00257 0.00276 1.90477 A36 1.89345 -0.00081 0.00014 -0.00300 -0.00286 1.89060 A37 1.91230 -0.00015 0.00004 -0.00051 -0.00047 1.91183 A38 1.91088 -0.00011 -0.00005 -0.00089 -0.00094 1.90994 A39 1.98343 0.00070 -0.00009 0.00576 0.00566 1.98909 A40 1.95349 0.00017 -0.00019 -0.00118 -0.00137 1.95212 A41 1.83306 -0.00040 -0.00007 -0.00170 -0.00178 1.83129 A42 1.87029 -0.00020 0.00037 -0.00148 -0.00112 1.86917 A43 1.91225 -0.00015 0.00004 -0.00048 -0.00044 1.91181 A44 1.91090 -0.00011 -0.00005 -0.00089 -0.00094 1.90996 A45 1.98333 0.00070 -0.00009 0.00580 0.00571 1.98905 A46 1.95343 0.00017 -0.00018 -0.00116 -0.00135 1.95209 A47 1.83314 -0.00041 -0.00008 -0.00175 -0.00183 1.83131 A48 1.87038 -0.00020 0.00036 -0.00152 -0.00117 1.86922 A49 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90455 A50 1.90097 0.00084 -0.00006 0.00365 0.00359 1.90456 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D2 -3.12470 0.00002 0.00016 -0.00129 -0.00113 -3.12583 D3 3.12471 -0.00003 -0.00016 0.00127 0.00111 3.12582 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 1.00848 0.00004 -0.00010 0.00055 0.00045 1.00893 D6 -3.13134 -0.00011 -0.00002 -0.00116 -0.00118 -3.13252 D7 -1.02874 -0.00012 -0.00001 -0.00031 -0.00032 -1.02906 D8 -2.11668 0.00007 0.00007 -0.00067 -0.00060 -2.11728 D9 0.02669 -0.00008 0.00014 -0.00238 -0.00224 0.02445 D10 2.12929 -0.00009 0.00015 -0.00153 -0.00138 2.12791 D11 -1.00853 -0.00004 0.00010 -0.00050 -0.00040 -1.00893 D12 3.13132 0.00011 0.00002 0.00119 0.00120 3.13253 D13 1.02874 0.00012 0.00001 0.00033 0.00034 1.02909 D14 2.11667 -0.00007 -0.00007 0.00068 0.00061 2.11728 D15 -0.02666 0.00008 -0.00015 0.00236 0.00221 -0.02445 D16 -2.12924 0.00009 -0.00015 0.00151 0.00135 -2.12788 D17 0.95672 0.00004 -0.00011 0.00040 0.00028 0.95700 D18 3.08700 0.00004 -0.00032 0.00151 0.00119 3.08820 D19 -1.16576 0.00009 -0.00015 0.00265 0.00250 -1.16326 D20 3.11849 0.00002 0.00002 0.00084 0.00086 3.11935 D21 -1.03441 0.00001 -0.00019 0.00196 0.00177 -1.03264 D22 0.99601 0.00006 -0.00002 0.00310 0.00308 0.99909 D23 -1.05210 0.00000 0.00005 0.00043 0.00048 -1.05162 D24 1.07818 0.00000 -0.00016 0.00155 0.00139 1.07957 D25 3.10861 0.00005 0.00001 0.00268 0.00270 3.11131 D26 -0.97579 0.00001 0.00002 0.00028 0.00030 -0.97549 D27 1.17275 0.00005 -0.00022 -0.00211 -0.00233 1.17042 D28 -3.02005 0.00018 0.00015 -0.00083 -0.00068 -3.02073 D29 1.05319 -0.00015 -0.00004 -0.00092 -0.00096 1.05222 D30 -3.08146 -0.00011 -0.00028 -0.00331 -0.00359 -3.08505 D31 -0.99107 0.00002 0.00009 -0.00203 -0.00195 -0.99302 D32 -3.10785 -0.00013 -0.00003 -0.00203 -0.00206 -3.10991 D33 -0.95931 -0.00010 -0.00027 -0.00442 -0.00469 -0.96399 D34 1.13108 0.00004 0.00010 -0.00314 -0.00304 1.12804 D35 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D36 2.10435 0.00005 -0.00022 0.00148 0.00127 2.10562 D37 -2.10181 0.00005 -0.00015 0.00197 0.00182 -2.09999 D38 -2.10447 -0.00005 0.00022 -0.00143 -0.00121 -2.10568 D39 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D40 2.07694 0.00000 0.00007 0.00053 0.00059 2.07753 D41 2.10171 -0.00005 0.00015 -0.00192 -0.00177 2.09994 D42 -2.07710 0.00000 -0.00006 -0.00045 -0.00051 -2.07761 D43 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D44 -0.95667 -0.00004 0.00011 -0.00042 -0.00031 -0.95698 D45 -3.11847 -0.00002 -0.00001 -0.00084 -0.00086 -3.11933 D46 1.05220 0.00000 -0.00005 -0.00048 -0.00053 1.05167 D47 -3.08691 -0.00004 0.00032 -0.00156 -0.00124 -3.08816 D48 1.03446 -0.00001 0.00019 -0.00198 -0.00179 1.03268 D49 -1.07805 0.00000 0.00015 -0.00161 -0.00146 -1.07951 D50 1.16581 -0.00009 0.00015 -0.00269 -0.00253 1.16328 D51 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D52 -3.10851 -0.00005 -0.00001 -0.00274 -0.00275 -3.11126 D53 0.97559 -0.00001 -0.00001 -0.00017 -0.00018 0.97541 D54 -1.17288 -0.00005 0.00023 0.00218 0.00240 -1.17048 D55 3.01985 -0.00018 -0.00014 0.00093 0.00079 3.02064 D56 -1.05342 0.00015 0.00005 0.00106 0.00110 -1.05232 D57 3.08130 0.00011 0.00029 0.00340 0.00368 3.08498 D58 0.99084 -0.00002 -0.00008 0.00215 0.00207 0.99291 D59 3.10769 0.00013 0.00003 0.00213 0.00216 3.10984 D60 0.95922 0.00009 0.00027 0.00447 0.00474 0.96396 D61 -1.13124 -0.00004 -0.00010 0.00322 0.00312 -1.12811 D62 1.78203 -0.00010 0.00006 0.00101 0.00107 1.78310 D63 -2.40166 0.00004 -0.00077 -0.00055 -0.00132 -2.40298 D64 -0.33301 0.00015 -0.00034 0.00229 0.00195 -0.33107 D65 -1.78175 0.00009 -0.00007 -0.00116 -0.00123 -1.78298 D66 2.40180 -0.00004 0.00076 0.00049 0.00125 2.40305 D67 0.33318 -0.00015 0.00034 -0.00238 -0.00204 0.33114 D68 0.00015 0.00000 0.00000 -0.00009 -0.00009 0.00006 D69 2.12325 -0.00013 -0.00016 -0.00232 -0.00248 2.12077 D70 -2.13635 -0.00052 0.00013 -0.00571 -0.00558 -2.14192 D71 -2.12299 0.00013 0.00016 0.00218 0.00234 -2.12065 D72 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00005 D73 2.02370 -0.00039 0.00029 -0.00345 -0.00315 2.02055 D74 2.13674 0.00052 -0.00014 0.00550 0.00535 2.14209 D75 -2.02335 0.00039 -0.00030 0.00327 0.00297 -2.02038 D76 0.00024 0.00000 -0.00001 -0.00013 -0.00013 0.00011 D77 1.89049 -0.00006 -0.00023 0.00262 0.00239 1.89288 D78 -0.19935 0.00000 -0.00017 0.00114 0.00097 -0.19838 D79 -2.27942 0.00011 -0.00010 0.00407 0.00397 -2.27545 D80 -1.89084 0.00006 0.00024 -0.00243 -0.00220 -1.89304 D81 0.19894 0.00000 0.00018 -0.00093 -0.00075 0.19819 D82 2.27903 -0.00010 0.00010 -0.00388 -0.00377 2.27526 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027659 0.001800 NO RMS Displacement 0.004831 0.001200 NO Predicted change in Energy=-3.122441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013550 -0.669397 -0.666145 2 6 0 -2.013446 0.670215 -0.665616 3 6 0 -0.791679 1.295743 -0.024597 4 6 0 -0.696681 0.776852 1.437253 5 6 0 -0.696789 -0.777913 1.436633 6 6 0 -0.791887 -1.295622 -0.025632 7 1 0 -2.819107 -1.275456 -1.072792 8 1 0 -2.818901 1.276728 -1.071787 9 1 0 -0.815905 2.389180 -0.047248 10 1 0 0.211891 1.176400 1.898872 11 1 0 0.211747 -1.177954 1.897891 12 1 0 -0.816282 -2.389038 -0.049149 13 1 0 -1.543978 -1.168740 2.008745 14 1 0 -1.543831 1.167347 2.009650 15 6 0 2.299560 -0.000220 0.303814 16 6 0 0.433319 0.777137 -0.822661 17 6 0 0.433236 -0.776570 -0.823245 18 1 0 2.183463 -0.000598 1.400342 19 1 0 0.405540 1.184724 -1.837742 20 1 0 0.405469 -1.183365 -1.838650 21 1 0 3.367469 -0.000237 0.052900 22 8 0 1.692134 -1.144784 -0.257592 23 8 0 1.692346 1.144759 -0.256858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339612 0.000000 3 C 2.401318 1.514894 0.000000 4 C 2.872292 2.483404 1.554116 0.000000 5 C 2.483407 2.872301 2.538552 1.554765 0.000000 6 C 1.514885 2.401313 2.591365 2.538551 1.554119 7 H 1.087010 2.144882 3.438058 3.875175 3.324003 8 H 2.144887 1.087010 2.281797 3.324000 3.875188 9 H 3.342497 2.184336 1.093941 2.194894 3.499510 10 H 3.865083 3.432921 2.172816 1.094639 2.204247 11 H 3.432908 3.865072 3.289681 2.204244 1.094636 12 H 2.184330 3.342493 3.684945 3.499508 2.194892 13 H 2.761318 3.279384 3.282394 2.197691 1.094435 14 H 3.279351 2.761290 2.172643 1.094436 2.197695 15 C 4.471189 4.471163 3.367957 3.296359 3.296390 16 C 2.846775 2.454130 1.551283 2.526679 2.966434 17 C 2.454166 2.846803 2.536284 2.966425 2.526659 18 H 4.725736 4.725697 3.544351 2.983458 2.983519 19 H 3.265333 2.736803 2.175581 3.479488 3.973488 20 H 2.736893 3.265412 3.296957 3.973502 3.479488 21 H 5.469933 5.469919 4.357073 4.363211 4.363220 22 O 3.758325 4.146327 3.489955 3.503087 2.951601 23 O 4.146365 3.758347 2.499425 2.951748 3.503219 6 7 8 9 10 6 C 0.000000 7 H 2.281792 0.000000 8 H 3.438054 2.552184 0.000000 9 H 3.684944 4.300479 2.509825 0.000000 10 H 3.289708 4.901973 4.245066 2.512884 0.000000 11 H 2.172802 4.245061 4.901967 4.190952 2.354354 12 H 1.093941 2.509824 4.300478 4.778219 4.190976 13 H 2.172655 3.336647 4.134661 4.173248 2.931694 14 H 3.282379 4.134618 3.336619 2.500716 1.759236 15 C 3.368032 5.451791 5.451744 3.941904 2.878717 16 C 2.536280 3.854086 3.299786 2.181859 2.759562 17 C 1.551299 3.299833 3.854115 3.490631 3.357530 18 H 3.544460 5.724279 5.724215 4.099118 2.349671 19 H 3.296922 4.127467 3.315444 2.479619 3.741638 20 H 2.175614 3.315555 4.127553 4.178990 4.424369 21 H 4.357112 6.416158 6.416130 4.818710 3.840542 22 O 2.499384 4.586167 5.184214 4.338595 3.497050 23 O 3.490034 5.184245 4.586161 2.807819 2.615325 11 12 13 14 15 11 H 0.000000 12 H 2.512874 0.000000 13 H 1.759245 2.500719 0.000000 14 H 2.931719 4.173231 2.336087 0.000000 15 C 2.878733 3.942018 4.364059 4.364028 0.000000 16 C 3.357511 3.490629 3.963963 3.476114 2.314322 17 C 2.759484 2.181874 3.476110 3.963950 2.314335 18 H 2.349763 4.099286 3.953294 3.953236 1.102657 19 H 4.424337 4.178958 4.912726 4.313093 3.094781 20 H 3.741563 2.479644 4.313120 4.912741 3.094764 21 H 3.840519 4.818771 5.414152 5.414147 1.096990 22 O 2.615102 2.807806 3.950859 4.577970 1.412150 23 O 3.497158 4.338673 4.578103 3.951001 1.412104 16 17 18 19 20 16 C 0.000000 17 C 1.553707 0.000000 18 H 2.934215 2.934241 0.000000 19 H 1.094207 2.208313 3.879586 0.000000 20 H 2.208298 1.094212 3.879597 2.368090 0.000000 21 H 3.159138 3.159121 1.793731 3.708326 3.708260 22 O 2.365945 1.428415 2.073478 3.094965 2.038808 23 O 1.428436 2.365937 2.073487 2.038790 3.094880 21 22 23 21 H 0.000000 22 O 2.052593 0.000000 23 O 2.052560 2.289543 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.017739 -0.669711 -0.672336 2 6 0 -2.017704 0.669901 -0.672224 3 6 0 -0.797485 1.295692 -0.028520 4 6 0 -0.705909 0.777261 1.433711 5 6 0 -0.705937 -0.777504 1.433577 6 6 0 -0.797558 -1.295674 -0.028747 7 1 0 -2.822303 -1.275938 -1.080694 8 1 0 -2.822229 1.276245 -1.080484 9 1 0 -0.821713 2.389121 -0.051569 10 1 0 0.201550 1.177001 1.897349 11 1 0 0.201528 -1.177353 1.897102 12 1 0 -0.821842 -2.389098 -0.051981 13 1 0 -1.554454 -1.168196 2.003810 14 1 0 -1.554428 1.167891 2.003987 15 6 0 2.293037 -0.000009 0.307588 16 6 0 0.429419 0.776901 -0.823529 17 6 0 0.429417 -0.776807 -0.823629 18 1 0 2.174353 -0.000051 1.403839 19 1 0 0.404014 1.184170 -1.838800 20 1 0 0.404066 -1.183920 -1.838970 21 1 0 3.361534 -0.000049 0.059194 22 8 0 1.686996 -1.144779 -0.254893 23 8 0 1.687089 1.144764 -0.254872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116287 1.1796976 1.0812122 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7330721348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000044 0.001519 -0.000008 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584876126 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0092 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 0.000078336 0.000006625 0.000004342 2 6 0.000079863 -0.000004264 0.000007058 3 6 -0.000165497 -0.000128933 -0.000055928 4 6 0.000081030 -0.000173522 -0.000140059 5 6 0.000079597 0.000174609 -0.000141440 6 6 -0.000159958 0.000128664 -0.000055038 7 1 0.000060750 0.000054274 0.000021926 8 1 0.000060454 -0.000054774 0.000022210 9 1 0.000027586 0.000069081 0.000038437 10 1 0.000135150 0.000008896 0.000077955 11 1 0.000135128 -0.000009361 0.000079561 12 1 0.000027806 -0.000068971 0.000038204 13 1 -0.000027934 -0.000072194 0.000015402 14 1 -0.000028083 0.000071223 0.000015566 15 6 0.000049481 -0.000015967 0.000597695 16 6 0.000181120 0.000358579 0.000058317 17 6 0.000165750 -0.000357636 0.000056838 18 1 -0.000147740 0.000001970 0.000008189 19 1 -0.000000354 0.000108283 -0.000045146 20 1 -0.000000111 -0.000109922 -0.000042633 21 1 -0.000117143 0.000000116 -0.000265964 22 8 -0.000249753 -0.000248091 -0.000145946 23 8 -0.000265480 0.000261312 -0.000149546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597695 RMS 0.000144035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329542 RMS 0.000089571 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.12D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6413D-02 Trust test= 8.23D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01280 0.01609 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04930 0.04931 Eigenvalues --- 0.05187 0.05198 0.05730 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08127 Eigenvalues --- 0.08173 0.08871 0.09501 0.10261 0.10290 Eigenvalues --- 0.11817 0.11998 0.12223 0.14583 0.15987 Eigenvalues --- 0.16330 0.19028 0.21030 0.23983 0.24199 Eigenvalues --- 0.25492 0.25784 0.27740 0.27806 0.28336 Eigenvalues --- 0.30262 0.32547 0.32904 0.32940 0.32944 Eigenvalues --- 0.33055 0.33147 0.33158 0.33286 0.33480 Eigenvalues --- 0.33885 0.35248 0.36084 0.36216 0.36237 Eigenvalues --- 0.38333 0.39320 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.84499583D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84401 0.16883 -0.01284 Iteration 1 RMS(Cart)= 0.00207494 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R4 2.86273 -0.00009 0.00012 -0.00054 -0.00042 2.86232 R5 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R6 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R8 2.93150 -0.00021 -0.00047 0.00021 -0.00026 2.93124 R9 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R10 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R11 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R12 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R16 2.93153 -0.00022 -0.00046 0.00019 -0.00027 2.93126 R17 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R18 2.07301 -0.00005 -0.00037 0.00036 -0.00001 2.07300 R19 2.66858 0.00022 0.00009 0.00032 0.00041 2.66899 R20 2.66849 0.00024 0.00008 0.00037 0.00045 2.66894 R21 2.93608 0.00033 -0.00044 0.00218 0.00174 2.93782 R22 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R23 2.69935 -0.00032 0.00018 -0.00080 -0.00062 2.69873 R24 2.06776 0.00008 -0.00030 0.00059 0.00030 2.06806 R25 2.69931 -0.00031 0.00017 -0.00077 -0.00060 2.69871 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A4 1.99670 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16248 -0.00002 0.00031 -0.00056 -0.00025 2.16223 A6 2.12389 0.00000 -0.00028 0.00041 0.00013 2.12402 A7 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A8 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A9 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A10 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93286 A11 1.90077 -0.00011 -0.00022 -0.00089 -0.00111 1.89966 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A14 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90259 A15 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90203 A16 1.94468 -0.00001 -0.00008 -0.00026 -0.00034 1.94434 A17 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A18 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A21 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A22 1.90236 0.00002 -0.00017 0.00038 0.00021 1.90257 A23 1.90236 -0.00004 0.00019 -0.00052 -0.00032 1.90204 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A25 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A26 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A27 1.85581 0.00003 -0.00006 0.00047 0.00042 1.85623 A28 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A29 1.90074 -0.00011 -0.00023 -0.00087 -0.00109 1.89964 A30 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A31 1.90705 0.00022 0.00018 0.00149 0.00167 1.90872 A32 1.92813 -0.00003 -0.00001 0.00038 0.00037 1.92850 A33 1.92820 -0.00003 0.00000 0.00033 0.00034 1.92854 A34 1.90476 -0.00016 -0.00035 -0.00084 -0.00119 1.90358 A35 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A36 1.89060 0.00017 0.00051 -0.00057 -0.00006 1.89054 A37 1.91183 -0.00002 0.00009 -0.00036 -0.00027 1.91156 A38 1.90994 0.00006 0.00012 0.00026 0.00039 1.91032 A39 1.98909 -0.00018 -0.00093 -0.00031 -0.00123 1.98786 A40 1.95212 0.00000 0.00013 0.00083 0.00096 1.95307 A41 1.83129 0.00009 0.00024 -0.00040 -0.00015 1.83114 A42 1.86917 0.00005 0.00034 -0.00001 0.00033 1.86950 A43 1.91181 -0.00002 0.00009 -0.00034 -0.00026 1.91155 A44 1.90996 0.00006 0.00012 0.00025 0.00037 1.91033 A45 1.98905 -0.00018 -0.00093 -0.00028 -0.00121 1.98783 A46 1.95209 0.00000 0.00013 0.00084 0.00097 1.95306 A47 1.83131 0.00009 0.00025 -0.00041 -0.00016 1.83115 A48 1.86922 0.00005 0.00035 -0.00004 0.00031 1.86953 A49 1.90455 -0.00019 -0.00059 0.00033 -0.00025 1.90430 A50 1.90456 -0.00019 -0.00059 0.00033 -0.00026 1.90431 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D3 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00893 -0.00009 -0.00012 -0.00058 -0.00069 1.00824 D6 -3.13252 -0.00003 0.00018 -0.00057 -0.00040 -3.13292 D7 -1.02906 0.00000 0.00004 -0.00001 0.00003 -1.02903 D8 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D9 0.02445 -0.00001 0.00042 -0.00108 -0.00067 0.02378 D10 2.12791 0.00003 0.00028 -0.00052 -0.00024 2.12768 D11 -1.00893 0.00009 0.00011 0.00058 0.00068 -1.00824 D12 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13291 D13 1.02909 -0.00001 -0.00005 0.00000 -0.00005 1.02903 D14 2.11728 0.00006 -0.00013 0.00109 0.00096 2.11825 D15 -0.02445 0.00001 -0.00041 0.00108 0.00066 -0.02378 D16 -2.12788 -0.00003 -0.00028 0.00051 0.00022 -2.12766 D17 0.95700 -0.00008 -0.00010 -0.00056 -0.00066 0.95634 D18 3.08820 -0.00005 -0.00033 -0.00056 -0.00089 3.08730 D19 -1.16326 -0.00006 -0.00046 -0.00053 -0.00099 -1.16424 D20 3.11935 0.00000 -0.00013 0.00026 0.00014 3.11948 D21 -1.03264 0.00002 -0.00036 0.00027 -0.00010 -1.03274 D22 0.99909 0.00001 -0.00049 0.00030 -0.00019 0.99890 D23 -1.05162 -0.00008 -0.00005 -0.00089 -0.00095 -1.05257 D24 1.07957 -0.00006 -0.00029 -0.00089 -0.00118 1.07839 D25 3.11131 -0.00006 -0.00042 -0.00086 -0.00127 3.11003 D26 -0.97549 0.00003 -0.00004 0.00031 0.00027 -0.97522 D27 1.17042 0.00006 0.00026 0.00128 0.00154 1.17196 D28 -3.02073 0.00005 0.00017 0.00125 0.00142 -3.01931 D29 1.05222 0.00005 0.00013 0.00060 0.00073 1.05296 D30 -3.08505 0.00008 0.00043 0.00157 0.00200 -3.08304 D31 -0.99302 0.00006 0.00034 0.00154 0.00188 -0.99113 D32 -3.10991 -0.00003 0.00031 -0.00081 -0.00051 -3.11041 D33 -0.96399 0.00000 0.00061 0.00016 0.00076 -0.96323 D34 1.12804 -0.00001 0.00052 0.00012 0.00064 1.12868 D35 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 D36 2.10562 0.00004 -0.00030 0.00042 0.00012 2.10574 D37 -2.09999 0.00004 -0.00035 0.00046 0.00011 -2.09988 D38 -2.10568 -0.00004 0.00029 -0.00037 -0.00008 -2.10576 D39 -0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00002 D40 2.07753 -0.00001 -0.00006 0.00008 0.00002 2.07755 D41 2.09994 -0.00003 0.00035 -0.00042 -0.00008 2.09986 D42 -2.07761 0.00001 0.00005 -0.00002 0.00003 -2.07758 D43 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 D44 -0.95698 0.00008 0.00010 0.00054 0.00064 -0.95634 D45 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D46 1.05167 0.00008 0.00006 0.00086 0.00092 1.05259 D47 -3.08816 0.00005 0.00034 0.00053 0.00087 -3.08729 D48 1.03268 -0.00002 0.00037 -0.00029 0.00007 1.03275 D49 -1.07951 0.00006 0.00030 0.00084 0.00114 -1.07837 D50 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D51 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D52 -3.11126 0.00006 0.00042 0.00082 0.00125 -3.11001 D53 0.97541 -0.00003 0.00002 -0.00026 -0.00024 0.97517 D54 -1.17048 -0.00006 -0.00027 -0.00125 -0.00152 -1.17200 D55 3.02064 -0.00005 -0.00019 -0.00120 -0.00138 3.01926 D56 -1.05232 -0.00005 -0.00015 -0.00055 -0.00070 -1.05302 D57 3.08498 -0.00008 -0.00044 -0.00154 -0.00198 3.08300 D58 0.99291 -0.00006 -0.00036 -0.00148 -0.00184 0.99107 D59 3.10984 0.00003 -0.00032 0.00085 0.00053 3.11037 D60 0.96396 0.00000 -0.00062 -0.00014 -0.00076 0.96321 D61 -1.12811 0.00001 -0.00053 -0.00008 -0.00061 -1.12872 D62 1.78310 -0.00003 -0.00014 -0.00161 -0.00175 1.78135 D63 -2.40298 0.00011 -0.00014 -0.00007 -0.00021 -2.40319 D64 -0.33107 -0.00008 -0.00046 -0.00189 -0.00235 -0.33342 D65 -1.78298 0.00003 0.00016 0.00154 0.00170 -1.78128 D66 2.40305 -0.00011 0.00015 0.00003 0.00019 2.40324 D67 0.33114 0.00008 0.00047 0.00185 0.00232 0.33347 D68 0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00004 D69 2.12077 0.00006 0.00031 0.00061 0.00092 2.12169 D70 -2.14192 0.00017 0.00093 0.00073 0.00166 -2.14026 D71 -2.12065 -0.00006 -0.00029 -0.00067 -0.00096 -2.12161 D72 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00004 D73 2.02055 0.00011 0.00063 0.00010 0.00073 2.02128 D74 2.14209 -0.00017 -0.00090 -0.00083 -0.00173 2.14037 D75 -2.02038 -0.00011 -0.00060 -0.00019 -0.00079 -2.02117 D76 0.00011 0.00000 0.00002 -0.00006 -0.00004 0.00007 D77 1.89288 -0.00010 -0.00048 -0.00197 -0.00245 1.89043 D78 -0.19838 -0.00003 -0.00023 -0.00110 -0.00133 -0.19971 D79 -2.27545 -0.00010 -0.00066 -0.00185 -0.00251 -2.27795 D80 -1.89304 0.00010 0.00045 0.00206 0.00251 -1.89053 D81 0.19819 0.00003 0.00020 0.00120 0.00140 0.19959 D82 2.27526 0.00010 0.00064 0.00195 0.00258 2.27784 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012692 0.001800 NO RMS Displacement 0.002076 0.001200 NO Predicted change in Energy=-3.905295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013914 -0.669356 -0.665943 2 6 0 -2.013818 0.670166 -0.665411 3 6 0 -0.791841 1.295776 -0.025394 4 6 0 -0.694309 0.776781 1.436194 5 6 0 -0.694422 -0.777829 1.435579 6 6 0 -0.792034 -1.295650 -0.026422 7 1 0 -2.819676 -1.275128 -1.072267 8 1 0 -2.819489 1.276380 -1.071255 9 1 0 -0.815938 2.389359 -0.047505 10 1 0 0.215332 1.176069 1.896479 11 1 0 0.215170 -1.177611 1.895529 12 1 0 -0.816290 -2.389212 -0.049396 13 1 0 -1.540623 -1.169083 2.009030 14 1 0 -1.540460 1.167705 2.009946 15 6 0 2.296186 -0.000238 0.306723 16 6 0 0.432949 0.777603 -0.823793 17 6 0 0.432859 -0.777025 -0.824385 18 1 0 2.176747 -0.000629 1.402983 19 1 0 0.405858 1.186227 -1.838650 20 1 0 0.405756 -1.184858 -1.839561 21 1 0 3.364432 -0.000237 0.057271 22 8 0 1.690739 -1.144940 -0.257077 23 8 0 1.690925 1.144921 -0.256285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514674 0.000000 4 C 2.872568 2.483790 1.554062 0.000000 5 C 2.483792 2.872569 2.538458 1.554610 0.000000 6 C 1.514670 2.401145 2.591426 2.538458 1.554064 7 H 1.086881 2.144553 3.437674 3.875550 3.324651 8 H 2.144555 1.086881 2.281569 3.324649 3.875552 9 H 3.342656 2.184571 1.094072 2.194667 3.499340 10 H 3.865377 3.433413 2.173091 1.094870 2.204041 11 H 3.433406 3.865370 3.289629 2.204040 1.094869 12 H 2.184569 3.342655 3.685147 3.499339 2.194666 13 H 2.762102 3.280149 3.282542 2.197902 1.094524 14 H 3.280142 2.762090 2.172428 1.094525 2.197903 15 C 4.468866 4.468851 3.365392 3.289761 3.289787 16 C 2.847059 2.454241 1.551146 2.525521 2.965653 17 C 2.454260 2.847080 2.536686 2.965642 2.525509 18 H 4.721154 4.721129 3.540260 2.974631 2.974678 19 H 3.267067 2.738183 2.175863 3.478882 3.973500 20 H 2.738234 3.267122 3.298330 3.973505 3.478880 21 H 5.467848 5.467841 4.354432 4.356439 4.356452 22 O 3.757367 4.145490 3.489122 3.499805 2.947685 23 O 4.145510 3.757379 2.498038 2.947771 3.499892 6 7 8 9 10 6 C 0.000000 7 H 2.281567 0.000000 8 H 3.437673 2.551508 0.000000 9 H 3.685147 4.300415 2.510180 0.000000 10 H 3.289640 4.902356 4.245897 2.512900 0.000000 11 H 2.173083 4.245894 4.902350 4.190685 2.353681 12 H 1.094072 2.510180 4.300415 4.778572 4.190693 13 H 2.172434 3.337905 4.135691 4.173370 2.931857 14 H 3.282538 4.135681 3.337892 2.500095 1.759475 15 C 3.365439 5.449679 5.449652 3.939666 2.870710 16 C 2.536683 3.854220 3.299753 2.181765 2.757900 17 C 1.551153 3.299778 3.854242 3.491278 3.356336 18 H 3.540330 5.719742 5.719701 4.095378 2.339937 19 H 3.298307 4.129126 3.316608 2.479619 3.739999 20 H 2.175878 3.316670 4.129188 4.180793 4.423599 21 H 4.354458 6.414390 6.414374 4.816289 3.831868 22 O 2.498014 4.585338 5.183419 4.338043 3.493095 23 O 3.489170 5.183434 4.585334 2.806524 2.610122 11 12 13 14 15 11 H 0.000000 12 H 2.512891 0.000000 13 H 1.759479 2.500098 0.000000 14 H 2.931866 4.173365 2.336788 0.000000 15 C 2.870739 3.939737 4.357196 4.357168 0.000000 16 C 3.356338 3.491276 3.963516 3.475140 2.314035 17 C 2.757859 2.181772 3.475137 3.963507 2.314042 18 H 2.340015 4.095486 3.943529 3.943480 1.102748 19 H 4.423594 4.180770 4.913340 4.312793 3.095749 20 H 3.739956 2.479628 4.312805 4.913350 3.095737 21 H 3.831873 4.816328 5.406952 5.406939 1.096984 22 O 2.609997 2.806517 3.946837 4.574753 1.412367 23 O 3.493180 4.338090 4.574841 3.946919 1.412341 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933430 2.933446 0.000000 19 H 1.094368 2.209937 3.879802 0.000000 20 H 2.209927 1.094370 3.879807 2.371085 0.000000 21 H 3.158307 3.158296 1.794864 3.708823 3.708782 22 O 2.366300 1.428097 2.073995 3.096228 2.038879 23 O 1.428108 2.366293 2.074000 2.038868 3.096174 21 22 23 21 H 0.000000 22 O 2.051928 0.000000 23 O 2.051908 2.289861 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.018654 -0.669701 -0.669577 2 6 0 -2.018634 0.669821 -0.669501 3 6 0 -0.797420 1.295719 -0.028311 4 6 0 -0.701520 0.777228 1.433564 5 6 0 -0.701544 -0.777381 1.433480 6 6 0 -0.797465 -1.295708 -0.028454 7 1 0 -2.823920 -1.275657 -1.076609 8 1 0 -2.823878 1.275851 -1.076468 9 1 0 -0.821554 2.389293 -0.050823 10 1 0 0.207575 1.176725 1.894746 11 1 0 0.207547 -1.176955 1.894600 12 1 0 -0.821634 -2.389279 -0.051082 13 1 0 -1.548375 -1.168488 2.006102 14 1 0 -1.548344 1.168300 2.006221 15 6 0 2.290301 -0.000006 0.307757 16 6 0 0.428305 0.777343 -0.825141 17 6 0 0.428303 -0.777285 -0.825201 18 1 0 2.169616 -0.000030 1.403881 19 1 0 0.402345 1.185619 -1.840167 20 1 0 0.402377 -1.185466 -1.840269 21 1 0 3.358829 -0.000030 0.059519 22 8 0 1.685559 -1.144935 -0.256340 23 8 0 1.685615 1.144926 -0.256329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115100 1.1809852 1.0821725 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8649643354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000588 -0.000003 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584879980 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 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 0.000069129 -0.000046215 0.000037887 2 6 0.000070519 0.000047172 0.000038865 3 6 -0.000072546 -0.000032747 -0.000027415 4 6 -0.000002739 -0.000059138 0.000022923 5 6 -0.000003189 0.000059340 0.000021710 6 6 -0.000069541 0.000033021 -0.000026578 7 1 0.000000563 -0.000008691 -0.000004612 8 1 0.000000357 0.000008500 -0.000004564 9 1 0.000000138 -0.000013331 0.000003913 10 1 -0.000043268 0.000008591 -0.000010419 11 1 -0.000043170 -0.000008673 -0.000009561 12 1 0.000000121 0.000013303 0.000003735 13 1 0.000010370 -0.000010797 0.000020191 14 1 0.000010395 0.000010426 0.000020262 15 6 0.000226542 -0.000009055 0.000207669 16 6 0.000057554 0.000088998 -0.000018592 17 6 0.000049081 -0.000088772 -0.000019505 18 1 -0.000059585 0.000001135 -0.000116018 19 1 0.000019259 -0.000014320 0.000027146 20 1 0.000019593 0.000013262 0.000028083 21 1 -0.000094117 -0.000000001 -0.000026168 22 8 -0.000068496 -0.000084819 -0.000083559 23 8 -0.000076970 0.000092810 -0.000085394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226542 RMS 0.000057913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109667 RMS 0.000024800 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-06 DEPred=-3.91D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2964D-02 Trust test= 9.87D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01255 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05828 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08772 0.08864 0.09290 0.10261 0.10338 Eigenvalues --- 0.11813 0.11995 0.12222 0.14574 0.15988 Eigenvalues --- 0.16320 0.19028 0.20651 0.23364 0.24195 Eigenvalues --- 0.25470 0.25784 0.27737 0.27807 0.28794 Eigenvalues --- 0.29797 0.32392 0.32904 0.32935 0.32941 Eigenvalues --- 0.33153 0.33158 0.33286 0.33354 0.33855 Eigenvalues --- 0.34696 0.35324 0.36081 0.36216 0.36703 Eigenvalues --- 0.37072 0.39318 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00930450D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01533 -0.01541 -0.00776 0.00784 Iteration 1 RMS(Cart)= 0.00021800 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R8 2.93124 0.00005 0.00000 0.00016 0.00016 2.93140 R9 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R10 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R11 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R12 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R16 2.93126 0.00005 0.00000 0.00015 0.00016 2.93141 R17 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R18 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R19 2.66899 0.00008 0.00013 0.00017 0.00030 2.66929 R20 2.66894 0.00009 0.00013 0.00020 0.00032 2.66926 R21 2.93782 0.00007 -0.00001 0.00035 0.00033 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69873 -0.00005 0.00011 -0.00029 -0.00018 2.69856 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69871 -0.00005 0.00011 -0.00027 -0.00017 2.69855 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A8 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A9 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93286 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.89966 0.00004 -0.00001 0.00025 0.00023 1.89990 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A14 1.90259 -0.00001 0.00004 -0.00011 -0.00007 1.90252 A15 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90214 A16 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A17 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A18 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A19 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91088 A20 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A21 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A22 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A23 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A24 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A26 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A27 1.85623 0.00000 0.00005 -0.00013 -0.00008 1.85615 A28 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A29 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89989 A30 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A31 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A33 1.92854 -0.00002 -0.00004 -0.00019 -0.00024 1.92830 A34 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A35 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A36 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89052 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A40 1.95307 0.00000 0.00007 -0.00007 0.00000 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A43 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A45 1.98783 0.00001 0.00001 0.00012 0.00012 1.98795 A46 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A47 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A48 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A49 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A50 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D6 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D7 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D8 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D9 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D10 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D11 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D12 3.13291 0.00000 0.00000 0.00011 0.00011 3.13302 D13 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D14 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D15 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D16 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12734 D17 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D18 3.08730 0.00001 0.00008 0.00005 0.00012 3.08743 D19 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D20 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D21 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D22 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D23 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D24 1.07839 0.00001 0.00003 0.00007 0.00009 1.07849 D25 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D26 -0.97522 0.00000 0.00000 -0.00010 -0.00010 -0.97532 D27 1.17196 -0.00001 0.00009 -0.00018 -0.00010 1.17186 D28 -3.01931 -0.00002 -0.00002 -0.00013 -0.00015 -3.01947 D29 1.05296 -0.00001 0.00002 -0.00007 -0.00004 1.05291 D30 -3.08304 -0.00001 0.00011 -0.00015 -0.00004 -3.08309 D31 -0.99113 -0.00002 0.00001 -0.00010 -0.00010 -0.99123 D32 -3.11041 0.00000 0.00000 -0.00004 -0.00004 -3.11045 D33 -0.96323 0.00000 0.00009 -0.00013 -0.00004 -0.96327 D34 1.12868 -0.00001 -0.00002 -0.00007 -0.00009 1.12859 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10574 0.00000 0.00006 -0.00006 0.00000 2.10574 D37 -2.09988 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D38 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D39 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D40 2.07755 -0.00001 -0.00002 -0.00013 -0.00015 2.07740 D41 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D42 -2.07758 0.00001 0.00002 0.00015 0.00017 -2.07741 D43 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D44 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D45 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D46 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D47 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D48 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03270 D49 -1.07837 -0.00001 -0.00003 -0.00008 -0.00011 -1.07847 D50 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D51 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D52 -3.11001 0.00001 0.00002 0.00013 0.00015 -3.10986 D53 0.97517 0.00000 0.00000 0.00013 0.00013 0.97529 D54 -1.17200 0.00001 -0.00009 0.00020 0.00012 -1.17188 D55 3.01926 0.00002 0.00002 0.00016 0.00018 3.01944 D56 -1.05302 0.00001 -0.00002 0.00010 0.00008 -1.05294 D57 3.08300 0.00001 -0.00011 0.00018 0.00006 3.08307 D58 0.99107 0.00002 -0.00001 0.00014 0.00013 0.99120 D59 3.11037 0.00000 0.00000 0.00006 0.00006 3.11043 D60 0.96321 0.00000 -0.00009 0.00014 0.00005 0.96326 D61 -1.12872 0.00001 0.00002 0.00010 0.00012 -1.12861 D62 1.78135 -0.00004 -0.00004 -0.00084 -0.00089 1.78046 D63 -2.40319 0.00002 0.00021 -0.00041 -0.00020 -2.40339 D64 -0.33342 0.00000 0.00006 -0.00051 -0.00045 -0.33387 D65 -1.78128 0.00004 0.00005 0.00081 0.00085 -1.78043 D66 2.40324 -0.00002 -0.00021 0.00039 0.00018 2.40342 D67 0.33347 0.00000 -0.00006 0.00049 0.00043 0.33390 D68 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D69 2.12169 0.00000 0.00006 -0.00001 0.00005 2.12174 D70 -2.14026 -0.00001 -0.00001 -0.00012 -0.00013 -2.14039 D71 -2.12161 0.00000 -0.00006 -0.00003 -0.00009 -2.12170 D72 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D73 2.02128 -0.00001 -0.00007 -0.00013 -0.00020 2.02108 D74 2.14037 0.00001 0.00001 0.00006 0.00008 2.14044 D75 -2.02117 0.00001 0.00007 0.00008 0.00015 -2.02102 D76 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00003 D77 1.89043 -0.00001 0.00003 -0.00031 -0.00028 1.89015 D78 -0.19971 0.00000 0.00003 -0.00026 -0.00023 -0.19994 D79 -2.27795 0.00000 -0.00001 -0.00017 -0.00018 -2.27813 D80 -1.89053 0.00001 -0.00003 0.00036 0.00033 -1.89020 D81 0.19959 0.00000 -0.00003 0.00032 0.00029 0.19988 D82 2.27784 0.00000 0.00001 0.00022 0.00024 2.27808 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.354093D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5546 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0945 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5512 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1027 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.097 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4123 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4281 -DE/DX = -0.0001 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8868 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6974 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.065 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7393 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3529 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7444 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.8427 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.9316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4864 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.0101 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.9785 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.4024 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9354 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.9573 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4863 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.4024 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9353 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.0095 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.9789 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.9578 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0652 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7395 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.354 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7442 -DE/DX = 0.0 ! ! A29 A(5,6,17) 108.8415 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.9316 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3619 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 110.4948 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.4971 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.0669 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.0671 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3198 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5244 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4534 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.8958 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9028 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9163 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.1144 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5238 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.4539 -DE/DX = 0.0 ! ! A45 A(6,17,22) 113.8943 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9019 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9173 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.1159 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1083 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.1087 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.113 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1129 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7678 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.503 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -58.9588 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -121.3665 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 1.3627 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 121.9068 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7682 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.5026 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 58.9593 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 121.3666 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -1.3626 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -121.906 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7942 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.8895 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.7062 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7331 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.1716 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.2326 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -60.3078 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 61.7875 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 178.1917 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -55.8762 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 67.1484 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -172.994 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 60.33 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -176.6454 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -56.7878 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2135 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -55.1889 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 64.6686 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.65 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.314 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.6514 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0012 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 119.0348 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.3132 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -119.0366 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0006 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.794 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.733 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 60.3088 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.8887 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.1722 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -61.7859 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.7066 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.2325 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -178.1906 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 55.8729 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -67.1506 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 172.9906 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -60.3335 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 176.643 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 56.7842 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 178.2111 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 55.1876 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -64.6712 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.0638 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -137.6929 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -19.1034 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.0597 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 137.6955 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 19.1062 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0023 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.5637 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -122.6277 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.5594 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.002 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 115.8106 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 122.6339 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -115.8047 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0039 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 108.3139 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.4423 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -130.5172 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -108.3196 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.4357 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 130.5107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013914 -0.669356 -0.665943 2 6 0 -2.013818 0.670166 -0.665411 3 6 0 -0.791841 1.295776 -0.025394 4 6 0 -0.694309 0.776781 1.436194 5 6 0 -0.694422 -0.777829 1.435579 6 6 0 -0.792034 -1.295650 -0.026422 7 1 0 -2.819676 -1.275128 -1.072267 8 1 0 -2.819489 1.276380 -1.071255 9 1 0 -0.815938 2.389359 -0.047505 10 1 0 0.215332 1.176069 1.896479 11 1 0 0.215170 -1.177611 1.895529 12 1 0 -0.816290 -2.389212 -0.049396 13 1 0 -1.540623 -1.169083 2.009030 14 1 0 -1.540460 1.167705 2.009946 15 6 0 2.296186 -0.000238 0.306723 16 6 0 0.432949 0.777603 -0.823793 17 6 0 0.432859 -0.777025 -0.824385 18 1 0 2.176747 -0.000629 1.402983 19 1 0 0.405858 1.186227 -1.838650 20 1 0 0.405756 -1.184858 -1.839561 21 1 0 3.364432 -0.000237 0.057271 22 8 0 1.690739 -1.144940 -0.257077 23 8 0 1.690925 1.144921 -0.256285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514674 0.000000 4 C 2.872568 2.483790 1.554062 0.000000 5 C 2.483792 2.872569 2.538458 1.554610 0.000000 6 C 1.514670 2.401145 2.591426 2.538458 1.554064 7 H 1.086881 2.144553 3.437674 3.875550 3.324651 8 H 2.144555 1.086881 2.281569 3.324649 3.875552 9 H 3.342656 2.184571 1.094072 2.194667 3.499340 10 H 3.865377 3.433413 2.173091 1.094870 2.204041 11 H 3.433406 3.865370 3.289629 2.204040 1.094869 12 H 2.184569 3.342655 3.685147 3.499339 2.194666 13 H 2.762102 3.280149 3.282542 2.197902 1.094524 14 H 3.280142 2.762090 2.172428 1.094525 2.197903 15 C 4.468866 4.468851 3.365392 3.289761 3.289787 16 C 2.847059 2.454241 1.551146 2.525521 2.965653 17 C 2.454260 2.847080 2.536686 2.965642 2.525509 18 H 4.721154 4.721129 3.540260 2.974631 2.974678 19 H 3.267067 2.738183 2.175863 3.478882 3.973500 20 H 2.738234 3.267122 3.298330 3.973505 3.478880 21 H 5.467848 5.467841 4.354432 4.356439 4.356452 22 O 3.757367 4.145490 3.489122 3.499805 2.947685 23 O 4.145510 3.757379 2.498038 2.947771 3.499892 6 7 8 9 10 6 C 0.000000 7 H 2.281567 0.000000 8 H 3.437673 2.551508 0.000000 9 H 3.685147 4.300415 2.510180 0.000000 10 H 3.289640 4.902356 4.245897 2.512900 0.000000 11 H 2.173083 4.245894 4.902350 4.190685 2.353681 12 H 1.094072 2.510180 4.300415 4.778572 4.190693 13 H 2.172434 3.337905 4.135691 4.173370 2.931857 14 H 3.282538 4.135681 3.337892 2.500095 1.759475 15 C 3.365439 5.449679 5.449652 3.939666 2.870710 16 C 2.536683 3.854220 3.299753 2.181765 2.757900 17 C 1.551153 3.299778 3.854242 3.491278 3.356336 18 H 3.540330 5.719742 5.719701 4.095378 2.339937 19 H 3.298307 4.129126 3.316608 2.479619 3.739999 20 H 2.175878 3.316670 4.129188 4.180793 4.423599 21 H 4.354458 6.414390 6.414374 4.816289 3.831868 22 O 2.498014 4.585338 5.183419 4.338043 3.493095 23 O 3.489170 5.183434 4.585334 2.806524 2.610122 11 12 13 14 15 11 H 0.000000 12 H 2.512891 0.000000 13 H 1.759479 2.500098 0.000000 14 H 2.931866 4.173365 2.336788 0.000000 15 C 2.870739 3.939737 4.357196 4.357168 0.000000 16 C 3.356338 3.491276 3.963516 3.475140 2.314035 17 C 2.757859 2.181772 3.475137 3.963507 2.314042 18 H 2.340015 4.095486 3.943529 3.943480 1.102748 19 H 4.423594 4.180770 4.913340 4.312793 3.095749 20 H 3.739956 2.479628 4.312805 4.913350 3.095737 21 H 3.831873 4.816328 5.406952 5.406939 1.096984 22 O 2.609997 2.806517 3.946837 4.574753 1.412367 23 O 3.493180 4.338090 4.574841 3.946919 1.412341 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933430 2.933446 0.000000 19 H 1.094368 2.209937 3.879802 0.000000 20 H 2.209927 1.094370 3.879807 2.371085 0.000000 21 H 3.158307 3.158296 1.794864 3.708823 3.708782 22 O 2.366300 1.428097 2.073995 3.096228 2.038879 23 O 1.428108 2.366293 2.074000 2.038868 3.096174 21 22 23 21 H 0.000000 22 O 2.051928 0.000000 23 O 2.051908 2.289861 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.018654 -0.669701 -0.669577 2 6 0 -2.018634 0.669821 -0.669501 3 6 0 -0.797420 1.295719 -0.028311 4 6 0 -0.701520 0.777228 1.433564 5 6 0 -0.701544 -0.777381 1.433480 6 6 0 -0.797465 -1.295708 -0.028454 7 1 0 -2.823920 -1.275657 -1.076609 8 1 0 -2.823878 1.275851 -1.076468 9 1 0 -0.821554 2.389293 -0.050823 10 1 0 0.207575 1.176725 1.894746 11 1 0 0.207547 -1.176955 1.894600 12 1 0 -0.821634 -2.389279 -0.051082 13 1 0 -1.548375 -1.168488 2.006102 14 1 0 -1.548344 1.168300 2.006221 15 6 0 2.290301 -0.000006 0.307757 16 6 0 0.428305 0.777343 -0.825141 17 6 0 0.428303 -0.777285 -0.825201 18 1 0 2.169616 -0.000030 1.403881 19 1 0 0.402345 1.185619 -1.840167 20 1 0 0.402377 -1.185466 -1.840269 21 1 0 3.358829 -0.000030 0.059519 22 8 0 1.685559 -1.144935 -0.256340 23 8 0 1.685615 1.144926 -0.256329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115100 1.1809852 1.0821725 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978390 0.654522 -0.051474 -0.033367 -0.025714 0.345819 2 C 0.654522 4.978403 0.345813 -0.025714 -0.033367 -0.051475 3 C -0.051474 0.345813 5.070547 0.345634 -0.039855 0.009581 4 C -0.033367 -0.025714 0.345634 5.086297 0.357692 -0.039856 5 C -0.025714 -0.033367 -0.039855 0.357692 5.086299 0.345632 6 C 0.345819 -0.051475 0.009581 -0.039856 0.345632 5.070550 7 H 0.366283 -0.047070 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.000880 0.005132 -0.033509 0.362107 -0.032809 0.001503 11 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 14 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 15 C -0.000127 -0.000127 0.001075 0.000602 0.000601 0.001077 16 C -0.017402 -0.033693 0.347115 -0.025786 -0.024581 -0.048201 17 C -0.033692 -0.017403 -0.048202 -0.024580 -0.025786 0.347115 18 H -0.000110 -0.000110 0.002675 -0.001134 -0.001133 0.002675 19 H 0.001583 0.002431 -0.063393 0.006121 0.000110 0.003266 20 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063393 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.002474 0.000846 -0.001099 0.000883 -0.001634 -0.045178 23 O 0.000846 0.002474 -0.045174 -0.001633 0.000883 -0.001098 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.000880 0.005132 -0.035311 2 C -0.047070 0.366283 -0.035311 0.005132 0.000880 0.006776 3 C 0.005506 -0.041981 0.370090 -0.033509 0.001503 -0.000011 4 C -0.000176 0.003483 -0.040577 0.362107 -0.032808 0.005162 5 C 0.003483 -0.000176 0.005162 -0.032809 0.362107 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001503 -0.033509 0.370090 7 H 0.592960 -0.006582 -0.000131 0.000019 -0.000181 -0.005881 8 H -0.006582 0.592959 -0.005881 -0.000181 0.000019 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.001201 -0.000134 0.000000 10 H 0.000019 -0.000181 -0.001201 0.587266 -0.009996 -0.000134 11 H -0.000181 0.000019 -0.000134 -0.009996 0.587259 -0.001200 12 H -0.005881 -0.000131 0.000000 -0.000134 -0.001200 0.610101 13 H 0.000493 -0.000003 -0.000145 0.004162 -0.035696 -0.002393 14 H -0.000003 0.000493 -0.002393 -0.035696 0.004162 -0.000145 15 C 0.000001 0.000001 -0.000360 -0.000480 -0.000480 -0.000360 16 C 0.000008 0.002220 -0.036974 -0.009894 0.002526 0.005516 17 C 0.002220 0.000008 0.005517 0.002526 -0.009895 -0.036973 18 H 0.000000 0.000000 0.000073 0.000190 0.000190 0.000073 19 H 0.000010 0.000333 -0.004994 0.000255 -0.000040 -0.000168 20 H 0.000333 0.000010 -0.000168 -0.000040 0.000255 -0.004994 21 H 0.000000 0.000000 -0.000002 0.000119 0.000119 -0.000002 22 O -0.000051 0.000003 -0.000074 -0.000390 0.009464 0.000839 23 O 0.000003 -0.000051 0.000839 0.009461 -0.000389 -0.000074 13 14 15 16 17 18 1 C -0.004798 0.002125 -0.000127 -0.017402 -0.033692 -0.000110 2 C 0.002125 -0.004798 -0.000127 -0.033693 -0.017403 -0.000110 3 C 0.001613 -0.030500 0.001075 0.347115 -0.048202 0.002675 4 C -0.030335 0.368588 0.000602 -0.025786 -0.024580 -0.001134 5 C 0.368588 -0.030335 0.000601 -0.024581 -0.025786 -0.001133 6 C -0.030500 0.001613 0.001077 -0.048201 0.347115 0.002675 7 H 0.000493 -0.000003 0.000001 0.000008 0.002220 0.000000 8 H -0.000003 0.000493 0.000001 0.002220 0.000008 0.000000 9 H -0.000145 -0.002393 -0.000360 -0.036974 0.005517 0.000073 10 H 0.004162 -0.035696 -0.000480 -0.009894 0.002526 0.000190 11 H -0.035696 0.004162 -0.000480 0.002526 -0.009895 0.000190 12 H -0.002393 -0.000145 -0.000360 0.005516 -0.036973 0.000073 13 H 0.591211 -0.010652 0.000015 0.000201 0.004510 0.000022 14 H -0.010652 0.591211 0.000015 0.004510 0.000201 0.000022 15 C 0.000015 0.000015 4.641961 -0.057771 -0.057770 0.352789 16 C 0.000201 0.004510 -0.057771 4.895966 0.330847 0.002012 17 C 0.004510 0.000201 -0.057770 0.330847 4.895961 0.002013 18 H 0.000022 0.000022 0.352789 0.002012 0.002013 0.701781 19 H 0.000008 -0.000159 0.005694 0.375349 -0.036496 -0.000608 20 H -0.000159 0.000008 0.005694 -0.036498 0.375348 -0.000608 21 H -0.000002 -0.000002 0.373222 0.002830 0.002829 -0.073481 22 O 0.000158 -0.000019 0.264201 -0.032037 0.227049 -0.053406 23 O -0.000019 0.000158 0.264214 0.227048 -0.032038 -0.053404 19 20 21 22 23 1 C 0.001583 0.002431 0.000015 0.002474 0.000846 2 C 0.002431 0.001584 0.000015 0.000846 0.002474 3 C -0.063393 0.003266 -0.000426 -0.001099 -0.045174 4 C 0.006121 0.000110 0.000148 0.000883 -0.001633 5 C 0.000110 0.006121 0.000148 -0.001634 0.000883 6 C 0.003266 -0.063393 -0.000426 -0.045178 -0.001098 7 H 0.000010 0.000333 0.000000 -0.000051 0.000003 8 H 0.000333 0.000010 0.000000 0.000003 -0.000051 9 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 10 H 0.000255 -0.000040 0.000119 -0.000390 0.009461 11 H -0.000040 0.000255 0.000119 0.009464 -0.000389 12 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 13 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 14 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 15 C 0.005694 0.005694 0.373222 0.264201 0.264214 16 C 0.375349 -0.036498 0.002830 -0.032037 0.227048 17 C -0.036496 0.375348 0.002829 0.227049 -0.032038 18 H -0.000608 -0.000608 -0.073481 -0.053406 -0.053404 19 H 0.615005 -0.006017 0.000248 0.002697 -0.042461 20 H -0.006017 0.615012 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617888 -0.033599 -0.033601 22 O 0.002697 -0.042461 -0.033599 8.257486 -0.048508 23 O -0.042461 0.002697 -0.033601 -0.048508 8.257464 Mulliken charges: 1 1 C -0.118211 2 C -0.118217 3 C -0.148795 4 C -0.280860 5 C -0.280858 6 C -0.148798 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.150710 11 H 0.150713 12 H 0.129800 13 H 0.141595 14 H 0.141596 15 C 0.206314 16 C 0.126686 17 C 0.126690 18 H 0.119481 19 H 0.141227 20 H 0.141224 21 H 0.143711 22 O -0.507643 23 O -0.507636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C 0.012518 3 C -0.018994 4 C 0.011446 5 C 0.011450 6 C -0.018997 15 C 0.469506 16 C 0.267914 17 C 0.267914 22 O -0.507643 23 O -0.507636 Electronic spatial extent (au): = 1323.8367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0001 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= -0.0001 XZ= 2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0228 YYY= 0.0007 ZZZ= -2.8512 XYY= -8.7966 XXY= -0.0004 XXZ= 1.5950 XZZ= 5.9706 YZZ= -0.0001 YYZ= -2.2180 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6982 YYYY= -446.1380 ZZZZ= -383.2124 XXXY= -0.0015 XXXZ= 18.3467 YYYX= -0.0004 YYYZ= -0.0001 ZZZX= -7.7474 ZZZY= 0.0005 XXYY= -234.1629 XXZZ= -209.6012 YYZZ= -135.7999 XXYZ= 0.0002 YYXZ= 4.0966 ZZXY= 0.0005 N-N= 6.768649643354D+02 E-N=-2.518922138806D+03 KE= 4.960157312620D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C9H12O2|EJR15|14-D ec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine||exercise2_product_exo_b3lyp||0,1|C,-2.0139143421,-0. 6693558062,-0.665942834|C,-2.0138184689,0.6701659175,-0.6654105203|C,- 0.7918406533,1.2957756127,-0.0253943872|C,-0.6943092324,0.7767809871,1 .436193913|C,-0.6944215729,-0.7778287095,1.4355789565|C,-0.7920335613, -1.2956504198,-0.0264224136|H,-2.8196763941,-1.2751276319,-1.072266517 4|H,-2.81948906,1.2763802748,-1.0712548333|H,-0.8159378018,2.389359044 1,-0.0475053363|H,0.215332027,1.1760691294,1.8964787383|H,0.215170212, -1.1776113787,1.8955288566|H,-0.816289986,-2.3892124016,-0.0493961143| H,-1.5406234773,-1.1690827433,2.0090296742|H,-1.5404602328,1.167704918 8,2.0099455636|C,2.2961862876,-0.0002380797,0.3067230052|C,0.432948766 3,0.7776031978,-0.8237934079|C,0.4328585023,-0.7770247244,-0.824384592 2|H,2.1767466601,-0.0006288923,1.4029833823|H,0.4058582186,1.186226646 3,-1.8386501258|H,0.4057558837,-1.1848582404,-1.8395609059|H,3.3644316 3,-0.0002371246,0.0572710543|O,1.6907386645,-1.1449402756,-0.257077496 3|O,1.6909249309,1.1449206994,-0.2562846595||Version=EM64W-G09RevD.01| State=1-A|HF=-500.58488|RMSD=8.177e-009|RMSF=5.791e-005|Dipole=-0.5490 555,0.000051,0.0427156|Quadrupole=0.3168768,-1.3378271,1.0209503,-0.00 07276,1.6735225,-0.0008817|PG=C01 [X(C9H12O2)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 5 minutes 37.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 10:02:24 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_exo_b3lyp.chk" --------------------------- exercise2_product_exo_b3lyp --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0139143421,-0.6693558062,-0.665942834 C,0,-2.0138184689,0.6701659175,-0.6654105203 C,0,-0.7918406533,1.2957756127,-0.0253943872 C,0,-0.6943092324,0.7767809871,1.436193913 C,0,-0.6944215729,-0.7778287095,1.4355789565 C,0,-0.7920335613,-1.2956504198,-0.0264224136 H,0,-2.8196763941,-1.2751276319,-1.0722665174 H,0,-2.81948906,1.2763802748,-1.0712548333 H,0,-0.8159378018,2.3893590441,-0.0475053363 H,0,0.215332027,1.1760691294,1.8964787383 H,0,0.215170212,-1.1776113787,1.8955288566 H,0,-0.816289986,-2.3892124016,-0.0493961143 H,0,-1.5406234773,-1.1690827433,2.0090296742 H,0,-1.5404602328,1.1677049188,2.0099455636 C,0,2.2961862876,-0.0002380797,0.3067230052 C,0,0.4329487663,0.7776031978,-0.8237934079 C,0,0.4328585023,-0.7770247244,-0.8243845922 H,0,2.1767466601,-0.0006288923,1.4029833823 H,0,0.4058582186,1.1862266463,-1.8386501258 H,0,0.4057558837,-1.1848582404,-1.8395609059 H,0,3.36443163,-0.0002371246,0.0572710543 O,0,1.6907386645,-1.1449402756,-0.2570774963 O,0,1.6909249309,1.1449206994,-0.2562846595 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5546 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5512 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4123 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6975 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8868 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6974 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.065 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7393 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.3529 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7444 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.8427 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4864 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.0101 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.9785 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.4024 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9354 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.9573 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4863 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.4024 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9353 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.0095 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.9789 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.9578 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0652 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7395 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 106.354 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7442 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 108.8415 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.9316 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3619 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.4948 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.4971 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.0669 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.0671 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3198 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5244 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.4534 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.8958 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9028 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9163 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.1144 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5238 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.4539 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 113.8943 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9019 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9173 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.1159 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1083 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.1087 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.113 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.1129 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.7678 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.503 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -58.9588 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -121.3665 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 1.3627 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 121.9068 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7682 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.5026 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 58.9593 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 121.3666 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -1.3626 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -121.906 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7942 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 176.8895 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -66.7062 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.7331 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.1716 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 57.2326 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -60.3078 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 61.7875 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 178.1917 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -55.8762 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 67.1484 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -172.994 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 60.33 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -176.6454 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -56.7878 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.2135 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -55.1889 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 64.6686 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.65 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.314 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.6514 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0012 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 119.0348 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.3132 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -119.0366 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0006 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.794 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.733 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 60.3088 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -176.8887 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.1722 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -61.7859 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 66.7066 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -57.2325 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -178.1906 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 55.8729 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -67.1506 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 172.9906 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -60.3335 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 176.643 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 56.7842 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 178.2111 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 55.1876 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -64.6712 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.0638 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -137.6929 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -19.1034 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.0597 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 137.6955 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 19.1062 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0023 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 121.5637 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -122.6277 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -121.5594 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.002 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 115.8106 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 122.6339 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -115.8047 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0039 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 108.3139 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -11.4423 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -130.5172 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -108.3196 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 11.4357 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 130.5107 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013914 -0.669356 -0.665943 2 6 0 -2.013818 0.670166 -0.665411 3 6 0 -0.791841 1.295776 -0.025394 4 6 0 -0.694309 0.776781 1.436194 5 6 0 -0.694422 -0.777829 1.435579 6 6 0 -0.792034 -1.295650 -0.026422 7 1 0 -2.819676 -1.275128 -1.072267 8 1 0 -2.819489 1.276380 -1.071255 9 1 0 -0.815938 2.389359 -0.047505 10 1 0 0.215332 1.176069 1.896479 11 1 0 0.215170 -1.177611 1.895529 12 1 0 -0.816290 -2.389212 -0.049396 13 1 0 -1.540623 -1.169083 2.009030 14 1 0 -1.540460 1.167705 2.009946 15 6 0 2.296186 -0.000238 0.306723 16 6 0 0.432949 0.777603 -0.823793 17 6 0 0.432859 -0.777025 -0.824385 18 1 0 2.176747 -0.000629 1.402983 19 1 0 0.405858 1.186227 -1.838650 20 1 0 0.405756 -1.184858 -1.839561 21 1 0 3.364432 -0.000237 0.057271 22 8 0 1.690739 -1.144940 -0.257077 23 8 0 1.690925 1.144921 -0.256285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514674 0.000000 4 C 2.872568 2.483790 1.554062 0.000000 5 C 2.483792 2.872569 2.538458 1.554610 0.000000 6 C 1.514670 2.401145 2.591426 2.538458 1.554064 7 H 1.086881 2.144553 3.437674 3.875550 3.324651 8 H 2.144555 1.086881 2.281569 3.324649 3.875552 9 H 3.342656 2.184571 1.094072 2.194667 3.499340 10 H 3.865377 3.433413 2.173091 1.094870 2.204041 11 H 3.433406 3.865370 3.289629 2.204040 1.094869 12 H 2.184569 3.342655 3.685147 3.499339 2.194666 13 H 2.762102 3.280149 3.282542 2.197902 1.094524 14 H 3.280142 2.762090 2.172428 1.094525 2.197903 15 C 4.468866 4.468851 3.365392 3.289761 3.289787 16 C 2.847059 2.454241 1.551146 2.525521 2.965653 17 C 2.454260 2.847080 2.536686 2.965642 2.525509 18 H 4.721154 4.721129 3.540260 2.974631 2.974678 19 H 3.267067 2.738183 2.175863 3.478882 3.973500 20 H 2.738234 3.267122 3.298330 3.973505 3.478880 21 H 5.467848 5.467841 4.354432 4.356439 4.356452 22 O 3.757367 4.145490 3.489122 3.499805 2.947685 23 O 4.145510 3.757379 2.498038 2.947771 3.499892 6 7 8 9 10 6 C 0.000000 7 H 2.281567 0.000000 8 H 3.437673 2.551508 0.000000 9 H 3.685147 4.300415 2.510180 0.000000 10 H 3.289640 4.902356 4.245897 2.512900 0.000000 11 H 2.173083 4.245894 4.902350 4.190685 2.353681 12 H 1.094072 2.510180 4.300415 4.778572 4.190693 13 H 2.172434 3.337905 4.135691 4.173370 2.931857 14 H 3.282538 4.135681 3.337892 2.500095 1.759475 15 C 3.365439 5.449679 5.449652 3.939666 2.870710 16 C 2.536683 3.854220 3.299753 2.181765 2.757900 17 C 1.551153 3.299778 3.854242 3.491278 3.356336 18 H 3.540330 5.719742 5.719701 4.095378 2.339937 19 H 3.298307 4.129126 3.316608 2.479619 3.739999 20 H 2.175878 3.316670 4.129188 4.180793 4.423599 21 H 4.354458 6.414390 6.414374 4.816289 3.831868 22 O 2.498014 4.585338 5.183419 4.338043 3.493095 23 O 3.489170 5.183434 4.585334 2.806524 2.610122 11 12 13 14 15 11 H 0.000000 12 H 2.512891 0.000000 13 H 1.759479 2.500098 0.000000 14 H 2.931866 4.173365 2.336788 0.000000 15 C 2.870739 3.939737 4.357196 4.357168 0.000000 16 C 3.356338 3.491276 3.963516 3.475140 2.314035 17 C 2.757859 2.181772 3.475137 3.963507 2.314042 18 H 2.340015 4.095486 3.943529 3.943480 1.102748 19 H 4.423594 4.180770 4.913340 4.312793 3.095749 20 H 3.739956 2.479628 4.312805 4.913350 3.095737 21 H 3.831873 4.816328 5.406952 5.406939 1.096984 22 O 2.609997 2.806517 3.946837 4.574753 1.412367 23 O 3.493180 4.338090 4.574841 3.946919 1.412341 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933430 2.933446 0.000000 19 H 1.094368 2.209937 3.879802 0.000000 20 H 2.209927 1.094370 3.879807 2.371085 0.000000 21 H 3.158307 3.158296 1.794864 3.708823 3.708782 22 O 2.366300 1.428097 2.073995 3.096228 2.038879 23 O 1.428108 2.366293 2.074000 2.038868 3.096174 21 22 23 21 H 0.000000 22 O 2.051928 0.000000 23 O 2.051908 2.289861 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.018654 -0.669701 -0.669577 2 6 0 -2.018634 0.669821 -0.669501 3 6 0 -0.797420 1.295719 -0.028311 4 6 0 -0.701520 0.777228 1.433564 5 6 0 -0.701544 -0.777381 1.433480 6 6 0 -0.797465 -1.295708 -0.028454 7 1 0 -2.823920 -1.275657 -1.076609 8 1 0 -2.823878 1.275851 -1.076468 9 1 0 -0.821554 2.389293 -0.050823 10 1 0 0.207575 1.176725 1.894746 11 1 0 0.207547 -1.176955 1.894600 12 1 0 -0.821634 -2.389279 -0.051082 13 1 0 -1.548375 -1.168488 2.006102 14 1 0 -1.548344 1.168300 2.006221 15 6 0 2.290301 -0.000006 0.307757 16 6 0 0.428305 0.777343 -0.825141 17 6 0 0.428303 -0.777285 -0.825201 18 1 0 2.169616 -0.000030 1.403881 19 1 0 0.402345 1.185619 -1.840167 20 1 0 0.402377 -1.185466 -1.840269 21 1 0 3.358829 -0.000030 0.059519 22 8 0 1.685559 -1.144935 -0.256340 23 8 0 1.685615 1.144926 -0.256329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115100 1.1809852 1.0821725 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8649643354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_exo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584879980 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-13 5.47D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978390 0.654522 -0.051474 -0.033367 -0.025714 0.345819 2 C 0.654522 4.978403 0.345813 -0.025714 -0.033367 -0.051475 3 C -0.051474 0.345813 5.070548 0.345634 -0.039855 0.009581 4 C -0.033367 -0.025714 0.345634 5.086298 0.357692 -0.039856 5 C -0.025714 -0.033367 -0.039855 0.357692 5.086300 0.345632 6 C 0.345819 -0.051475 0.009581 -0.039856 0.345632 5.070550 7 H 0.366283 -0.047070 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.000880 0.005132 -0.033509 0.362107 -0.032809 0.001503 11 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 14 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 15 C -0.000127 -0.000127 0.001075 0.000602 0.000601 0.001077 16 C -0.017402 -0.033693 0.347115 -0.025786 -0.024581 -0.048201 17 C -0.033692 -0.017403 -0.048202 -0.024580 -0.025786 0.347115 18 H -0.000110 -0.000110 0.002675 -0.001134 -0.001133 0.002675 19 H 0.001583 0.002431 -0.063393 0.006121 0.000110 0.003266 20 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063393 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.002474 0.000846 -0.001099 0.000883 -0.001634 -0.045178 23 O 0.000846 0.002474 -0.045174 -0.001633 0.000883 -0.001098 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.000880 0.005132 -0.035311 2 C -0.047070 0.366283 -0.035311 0.005132 0.000880 0.006776 3 C 0.005506 -0.041981 0.370090 -0.033509 0.001503 -0.000011 4 C -0.000176 0.003483 -0.040577 0.362107 -0.032808 0.005162 5 C 0.003483 -0.000176 0.005162 -0.032809 0.362107 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001503 -0.033509 0.370090 7 H 0.592960 -0.006582 -0.000131 0.000019 -0.000181 -0.005881 8 H -0.006582 0.592959 -0.005881 -0.000181 0.000019 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.001201 -0.000134 0.000000 10 H 0.000019 -0.000181 -0.001201 0.587265 -0.009996 -0.000134 11 H -0.000181 0.000019 -0.000134 -0.009996 0.587259 -0.001200 12 H -0.005881 -0.000131 0.000000 -0.000134 -0.001200 0.610101 13 H 0.000493 -0.000003 -0.000145 0.004162 -0.035696 -0.002393 14 H -0.000003 0.000493 -0.002393 -0.035696 0.004162 -0.000145 15 C 0.000001 0.000001 -0.000360 -0.000480 -0.000480 -0.000360 16 C 0.000008 0.002220 -0.036974 -0.009894 0.002526 0.005516 17 C 0.002220 0.000008 0.005517 0.002526 -0.009895 -0.036973 18 H 0.000000 0.000000 0.000073 0.000190 0.000190 0.000073 19 H 0.000010 0.000333 -0.004994 0.000255 -0.000040 -0.000168 20 H 0.000333 0.000010 -0.000168 -0.000040 0.000255 -0.004994 21 H 0.000000 0.000000 -0.000002 0.000119 0.000119 -0.000002 22 O -0.000051 0.000003 -0.000074 -0.000390 0.009464 0.000839 23 O 0.000003 -0.000051 0.000839 0.009461 -0.000389 -0.000074 13 14 15 16 17 18 1 C -0.004798 0.002125 -0.000127 -0.017402 -0.033692 -0.000110 2 C 0.002125 -0.004798 -0.000127 -0.033693 -0.017403 -0.000110 3 C 0.001613 -0.030500 0.001075 0.347115 -0.048202 0.002675 4 C -0.030335 0.368588 0.000602 -0.025786 -0.024580 -0.001134 5 C 0.368588 -0.030335 0.000601 -0.024581 -0.025786 -0.001133 6 C -0.030500 0.001613 0.001077 -0.048201 0.347115 0.002675 7 H 0.000493 -0.000003 0.000001 0.000008 0.002220 0.000000 8 H -0.000003 0.000493 0.000001 0.002220 0.000008 0.000000 9 H -0.000145 -0.002393 -0.000360 -0.036974 0.005517 0.000073 10 H 0.004162 -0.035696 -0.000480 -0.009894 0.002526 0.000190 11 H -0.035696 0.004162 -0.000480 0.002526 -0.009895 0.000190 12 H -0.002393 -0.000145 -0.000360 0.005516 -0.036973 0.000073 13 H 0.591211 -0.010652 0.000015 0.000201 0.004510 0.000022 14 H -0.010652 0.591211 0.000015 0.004510 0.000201 0.000022 15 C 0.000015 0.000015 4.641960 -0.057771 -0.057770 0.352789 16 C 0.000201 0.004510 -0.057771 4.895965 0.330848 0.002012 17 C 0.004510 0.000201 -0.057770 0.330848 4.895961 0.002013 18 H 0.000022 0.000022 0.352789 0.002012 0.002013 0.701781 19 H 0.000008 -0.000159 0.005694 0.375349 -0.036496 -0.000608 20 H -0.000159 0.000008 0.005694 -0.036498 0.375348 -0.000608 21 H -0.000002 -0.000002 0.373222 0.002830 0.002829 -0.073481 22 O 0.000158 -0.000019 0.264201 -0.032037 0.227049 -0.053406 23 O -0.000019 0.000158 0.264214 0.227048 -0.032038 -0.053404 19 20 21 22 23 1 C 0.001583 0.002431 0.000015 0.002474 0.000846 2 C 0.002431 0.001584 0.000015 0.000846 0.002474 3 C -0.063393 0.003266 -0.000426 -0.001099 -0.045174 4 C 0.006121 0.000110 0.000148 0.000883 -0.001633 5 C 0.000110 0.006121 0.000148 -0.001634 0.000883 6 C 0.003266 -0.063393 -0.000426 -0.045178 -0.001098 7 H 0.000010 0.000333 0.000000 -0.000051 0.000003 8 H 0.000333 0.000010 0.000000 0.000003 -0.000051 9 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 10 H 0.000255 -0.000040 0.000119 -0.000390 0.009461 11 H -0.000040 0.000255 0.000119 0.009464 -0.000389 12 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 13 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 14 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 15 C 0.005694 0.005694 0.373222 0.264201 0.264214 16 C 0.375349 -0.036498 0.002830 -0.032037 0.227048 17 C -0.036496 0.375348 0.002829 0.227049 -0.032038 18 H -0.000608 -0.000608 -0.073481 -0.053406 -0.053404 19 H 0.615005 -0.006017 0.000248 0.002697 -0.042461 20 H -0.006017 0.615012 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617888 -0.033599 -0.033601 22 O 0.002697 -0.042461 -0.033599 8.257486 -0.048508 23 O -0.042461 0.002697 -0.033601 -0.048508 8.257464 Mulliken charges: 1 1 C -0.118211 2 C -0.118217 3 C -0.148796 4 C -0.280860 5 C -0.280858 6 C -0.148798 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.150710 11 H 0.150713 12 H 0.129801 13 H 0.141595 14 H 0.141596 15 C 0.206315 16 C 0.126687 17 C 0.126690 18 H 0.119481 19 H 0.141227 20 H 0.141224 21 H 0.143710 22 O -0.507643 23 O -0.507636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012524 2 C 0.012518 3 C -0.018995 4 C 0.011446 5 C 0.011450 6 C -0.018998 15 C 0.469506 16 C 0.267914 17 C 0.267914 22 O -0.507643 23 O -0.507636 APT charges: 1 1 C -0.029104 2 C -0.029110 3 C 0.045596 4 C 0.072403 5 C 0.072400 6 C 0.045598 7 H 0.006839 8 H 0.006839 9 H -0.046242 10 H -0.023019 11 H -0.023012 12 H -0.046242 13 H -0.039032 14 H -0.039032 15 C 0.841403 16 C 0.439907 17 C 0.439900 18 H -0.105721 19 H -0.066545 20 H -0.066554 21 H -0.075983 22 O -0.690640 23 O -0.690650 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022264 2 C -0.022270 3 C -0.000646 4 C 0.010352 5 C 0.010356 6 C -0.000644 15 C 0.659700 16 C 0.373362 17 C 0.373345 22 O -0.690640 23 O -0.690650 Electronic spatial extent (au): = 1323.8367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0001 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= -0.0001 XZ= 2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0228 YYY= 0.0007 ZZZ= -2.8512 XYY= -8.7966 XXY= -0.0004 XXZ= 1.5950 XZZ= 5.9706 YZZ= -0.0001 YYZ= -2.2180 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6983 YYYY= -446.1379 ZZZZ= -383.2124 XXXY= -0.0015 XXXZ= 18.3467 YYYX= -0.0004 YYYZ= -0.0001 ZZZX= -7.7474 ZZZY= 0.0005 XXYY= -234.1629 XXZZ= -209.6012 YYZZ= -135.7999 XXYZ= 0.0002 YYXZ= 4.0966 ZZXY= 0.0005 N-N= 6.768649643354D+02 E-N=-2.518922138739D+03 KE= 4.960157309142D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.001 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0979 -1.6983 0.0005 0.0010 0.0011 6.7539 Low frequencies --- 109.2993 159.5973 236.6395 Diagonal vibrational polarizability: 12.0957502 3.4686157 9.7948634 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2974 159.5953 236.6388 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8245 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 5 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 6 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 7 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 8 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 9 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 10 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 11 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 12 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 14 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 15 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 16 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 17 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 19 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 20 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 21 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 22 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 23 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 4 5 6 A A A Frequencies -- 250.3989 349.9545 366.8601 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 5 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 6 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 7 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 8 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 9 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 10 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 11 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 12 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 13 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 14 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 15 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 16 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 17 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 18 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 19 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 20 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 21 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 22 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 23 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2789 489.1141 584.4431 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9173 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 5 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 6 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 7 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 8 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 9 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 10 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 11 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 12 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 13 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 14 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 15 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 16 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 17 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 18 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 19 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 20 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 22 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 23 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.1107 638.8547 717.0275 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 2 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 3 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 4 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 5 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 6 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 7 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 8 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 9 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 10 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 11 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 12 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 13 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 14 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 15 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 16 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 17 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 18 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 19 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 20 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 21 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 22 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 23 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 744.0000 793.4586 797.3712 Red. masses -- 9.8956 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 2 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 4 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 5 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 6 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 7 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 8 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 9 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 10 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 11 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 12 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 13 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 14 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 15 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 16 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 17 6 -0.12 0.17 0.00 0.02 0.20 0.15 0.03 -0.11 -0.18 18 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 19 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 20 1 -0.03 0.05 0.05 -0.01 0.16 0.18 0.17 -0.25 -0.13 21 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 22 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 23 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.7673 835.2470 870.3143 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4249 4.5306 7.1578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 4 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 5 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 6 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 7 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 8 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 9 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 10 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 11 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 12 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 13 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 14 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 16 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 17 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 19 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 20 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 21 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 22 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 23 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.4191 962.5330 964.1258 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9602 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 3 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 5 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 6 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 7 1 0.35 -0.22 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 8 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 9 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 10 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 11 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 12 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 13 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 14 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 15 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 16 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 17 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 18 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 19 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 20 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 21 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5905 999.4881 1025.1723 Red. masses -- 2.7318 4.8963 4.5444 Frc consts -- 1.5699 2.8818 2.8140 IR Inten -- 37.0448 16.5832 10.8209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.11 0.02 -0.01 -0.02 -0.09 -0.09 -0.05 2 6 0.06 -0.02 0.11 0.01 0.01 -0.02 0.09 -0.09 0.05 3 6 -0.05 0.08 -0.05 0.03 0.01 0.01 0.04 0.25 -0.01 4 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 5 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 6 6 0.05 0.08 0.05 0.03 -0.01 0.01 -0.04 0.25 0.01 7 1 -0.29 0.11 0.16 -0.04 0.04 0.02 -0.07 -0.13 -0.05 8 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 0.07 -0.13 0.05 9 1 -0.20 0.08 -0.12 0.29 0.01 -0.03 0.11 0.25 -0.13 10 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 11 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 12 1 0.20 0.08 0.12 0.29 -0.01 -0.03 -0.11 0.25 0.13 13 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 14 1 0.08 -0.07 0.23 0.00 0.06 -0.04 0.01 -0.10 -0.08 15 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 16 6 0.09 -0.05 0.05 -0.25 -0.09 -0.12 -0.14 -0.08 0.11 17 6 -0.09 -0.05 -0.05 -0.25 0.09 -0.12 0.14 -0.08 -0.11 18 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 19 1 0.27 -0.01 0.06 -0.34 -0.06 -0.10 -0.30 -0.20 0.07 20 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 21 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 22 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 23 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8089 1052.1491 1066.6707 Red. masses -- 2.4747 2.1470 3.1894 Frc consts -- 1.5463 1.4003 2.1381 IR Inten -- 8.0645 1.0819 11.8225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 0.04 -0.02 -0.02 2 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 -0.04 -0.02 0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.16 0.10 0.00 -0.02 4 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 -0.12 0.00 0.01 5 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 0.12 0.00 -0.01 6 6 0.08 0.05 0.07 -0.01 0.05 -0.16 -0.10 0.00 0.02 7 1 0.06 -0.20 0.06 0.10 -0.18 0.05 0.09 -0.17 0.10 8 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 -0.09 -0.17 -0.10 9 1 0.04 -0.04 0.00 0.02 0.06 0.54 0.35 0.01 -0.01 10 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 0.07 -0.08 -0.30 11 1 0.03 -0.15 -0.10 0.02 0.11 0.14 -0.07 -0.08 0.30 12 1 0.04 0.04 0.00 -0.02 0.06 -0.54 -0.35 0.01 0.01 13 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 -0.12 0.06 -0.33 14 1 0.01 0.36 -0.14 0.01 0.12 -0.09 0.12 0.06 0.33 15 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 16 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 0.16 0.05 0.07 17 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 -0.16 0.05 -0.07 18 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 19 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 -0.02 0.05 0.06 20 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 0.02 0.05 -0.06 21 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 22 8 0.02 0.02 0.01 0.00 -0.01 -0.02 0.11 0.05 0.07 23 8 0.02 -0.02 0.01 0.00 -0.01 0.02 -0.11 0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5905 1117.5012 1138.1710 Red. masses -- 2.8446 2.7901 2.1709 Frc consts -- 2.0007 2.0529 1.6569 IR Inten -- 24.3544 12.6027 130.2750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 2 6 0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 3 6 -0.06 0.03 0.16 -0.09 0.01 0.01 0.02 0.01 0.01 4 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 5 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 6 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 0.02 -0.01 0.01 7 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 0.13 -0.27 0.08 8 1 -0.18 -0.17 0.05 0.03 0.08 0.01 0.13 0.27 0.08 9 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 10 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 11 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 12 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 13 1 -0.02 0.11 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 14 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 15 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 16 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 17 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 18 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 19 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 0.02 -0.27 -0.11 20 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 0.02 0.27 -0.11 21 1 0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 -0.24 22 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 23 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0880 1169.3514 1191.2054 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5275 8.3626 111.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 4 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 7 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 8 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 9 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 10 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.04 11 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.04 12 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 13 1 0.00 0.05 0.04 0.01 0.34 0.25 0.01 0.04 0.04 14 1 0.00 -0.05 0.04 0.01 -0.34 0.25 0.01 -0.04 0.04 15 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 16 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.03 17 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.03 18 1 0.29 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 19 1 -0.04 0.23 0.11 -0.07 0.23 0.10 -0.07 0.18 0.08 20 1 -0.04 -0.23 0.11 -0.07 -0.23 0.10 -0.07 -0.18 0.08 21 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.36 0.00 0.62 22 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 23 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1208.3875 1219.2515 1268.6867 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3837 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 5 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 6 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 7 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 8 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 9 1 0.20 0.03 0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 10 1 -0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 11 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 0.40 0.13 12 1 0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 0.01 0.06 13 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 14 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 15 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 17 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 -0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 19 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 0.05 0.15 0.03 20 1 0.06 0.05 -0.02 0.02 0.07 -0.03 -0.05 0.15 -0.03 21 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 22 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1735 1303.4496 1326.1221 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0143 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 2 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 3 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 4 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 5 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 6 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 7 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 8 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 9 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 10 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 11 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 12 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 13 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 14 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 17 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 19 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 20 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 22 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 23 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 40 41 42 A A A Frequencies -- 1338.2115 1348.1803 1372.8894 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 2 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 6 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 7 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 8 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 9 1 -0.34 0.00 0.04 -0.14 0.00 0.35 0.47 -0.04 0.00 10 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 11 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 12 1 0.34 0.00 -0.04 0.14 0.00 -0.35 0.47 0.04 0.00 13 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 14 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 17 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 20 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 22 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 23 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 43 44 45 A A A Frequencies -- 1379.6287 1394.4732 1397.2946 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2747 0.2830 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 2 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 3 6 0.02 -0.03 -0.02 0.07 0.01 0.06 0.01 0.00 0.08 4 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 5 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 0.06 0.01 6 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 7 1 0.00 0.02 0.00 -0.10 0.26 -0.05 -0.02 0.02 0.00 8 1 0.00 -0.02 0.00 0.10 0.26 0.05 -0.02 -0.02 0.00 9 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 0.08 -0.01 -0.43 10 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 11 1 0.01 0.13 0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 12 1 -0.03 0.03 0.21 0.12 0.00 0.19 0.08 0.01 -0.43 13 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 14 1 0.02 -0.20 0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 17 6 -0.06 0.02 0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 19 1 0.57 0.06 0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.09 20 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 0.42 0.14 -0.09 21 1 0.02 0.00 0.03 0.00 -0.20 0.00 0.02 0.00 0.04 22 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 23 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.5434 1458.0972 1523.1328 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 5 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 6 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 7 1 0.20 -0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 8 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 9 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 10 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 11 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 12 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 0.01 13 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 14 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 17 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 19 1 0.35 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 20 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 21 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9182 1590.5939 1688.6080 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9323 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 9 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 10 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 11 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 12 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 13 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 14 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 15 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 18 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 20 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 21 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3914 3066.3899 3068.2397 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0787 IR Inten -- 101.8235 16.5047 90.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 10 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 14 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 19 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 20 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 21 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4891 3076.0716 3087.0900 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1027 IR Inten -- 1.7479 33.7043 75.0295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 10 1 0.06 0.02 0.03 0.40 0.16 0.19 0.07 0.03 0.04 11 1 -0.06 0.02 -0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 12 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 13 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 14 1 -0.06 0.03 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 20 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 21 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8731 3099.6145 3100.3854 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2331 0.1990 5.4755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 8 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 9 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 10 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 11 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 12 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 13 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 14 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 20 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0282 3183.2215 3205.5121 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4643 8.3747 31.6061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 8 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 9 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 21 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207171528.165831667.70198 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525833.8 (Joules/Mol) 125.67729 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.62 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.33 2010.39 2029.45 2097.87 2191.45 2217.03 2288.51 2429.53 4290.99 4411.85 4414.51 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848703D-77 -77.071244 -177.463099 Total V=0 0.112394D+16 15.050741 34.655613 Vib (Bot) 0.212686D-90 -90.672261 -208.780597 Vib (Bot) 1 0.187417D+01 0.272810 0.628168 Vib (Bot) 2 0.126690D+01 0.102741 0.236570 Vib (Bot) 3 0.829870D+00 -0.080990 -0.186487 Vib (Bot) 4 0.779296D+00 -0.108298 -0.249365 Vib (Bot) 5 0.527226D+00 -0.278003 -0.640126 Vib (Bot) 6 0.497324D+00 -0.303361 -0.698515 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339254D+00 -0.469474 -1.081005 Vib (Bot) 9 0.259569D+00 -0.585746 -1.348731 Vib (V=0) 0.281660D+02 1.449725 3.338115 Vib (V=0) 1 0.243972D+01 0.387340 0.891884 Vib (V=0) 2 0.186199D+01 0.269978 0.621648 Vib (V=0) 3 0.146886D+01 0.166979 0.384484 Vib (V=0) 4 0.142591D+01 0.154091 0.354807 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069102 -0.000046134 0.000037879 2 6 0.000070497 0.000047105 0.000038862 3 6 -0.000072565 -0.000032750 -0.000027477 4 6 -0.000002729 -0.000059109 0.000022961 5 6 -0.000003177 0.000059315 0.000021751 6 6 -0.000069550 0.000033022 -0.000026633 7 1 0.000000574 -0.000008696 -0.000004602 8 1 0.000000373 0.000008498 -0.000004553 9 1 0.000000140 -0.000013318 0.000003928 10 1 -0.000043269 0.000008585 -0.000010424 11 1 -0.000043170 -0.000008669 -0.000009567 12 1 0.000000121 0.000013286 0.000003749 13 1 0.000010362 -0.000010797 0.000020191 14 1 0.000010389 0.000010423 0.000020262 15 6 0.000226531 -0.000009049 0.000207648 16 6 0.000057572 0.000088956 -0.000018618 17 6 0.000049100 -0.000088726 -0.000019532 18 1 -0.000059585 0.000001134 -0.000116025 19 1 0.000019249 -0.000014317 0.000027159 20 1 0.000019582 0.000013257 0.000028095 21 1 -0.000094137 -0.000000002 -0.000026163 22 8 -0.000068468 -0.000084763 -0.000083528 23 8 -0.000076943 0.000092751 -0.000085364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226531 RMS 0.000057904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109675 RMS 0.000024797 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053708 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R8 2.93124 0.00005 0.00000 0.00022 0.00022 2.93146 R9 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R10 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R11 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R12 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R16 2.93126 0.00005 0.00000 0.00020 0.00020 2.93146 R17 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R18 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R19 2.66899 0.00008 0.00000 0.00038 0.00038 2.66936 R20 2.66894 0.00009 0.00000 0.00042 0.00042 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R23 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A8 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A9 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A10 1.93286 0.00000 0.00000 -0.00013 -0.00013 1.93273 A11 1.89966 0.00004 0.00000 0.00028 0.00028 1.89995 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A14 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A15 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A16 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A17 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A18 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A21 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A22 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A23 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A24 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A26 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A28 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A29 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.92850 -0.00002 0.00000 -0.00012 -0.00012 1.92838 A33 1.92854 -0.00002 0.00000 -0.00016 -0.00016 1.92838 A34 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A35 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A36 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A39 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A40 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A41 1.83114 0.00002 0.00000 0.00000 0.00000 1.83113 A42 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A43 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A44 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A45 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A46 1.95306 0.00000 0.00000 -0.00003 -0.00003 1.95302 A47 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A48 1.86953 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A49 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A50 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D3 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D6 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D7 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D8 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11839 D9 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D10 2.12768 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D11 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D12 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D13 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D14 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D15 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D16 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D17 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D18 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D19 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D20 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D21 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D22 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D23 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D24 1.07839 0.00001 0.00000 0.00022 0.00022 1.07862 D25 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D26 -0.97522 0.00000 0.00000 -0.00012 -0.00012 -0.97534 D27 1.17196 -0.00001 0.00000 -0.00029 -0.00029 1.17167 D28 -3.01931 -0.00002 0.00000 -0.00027 -0.00027 -3.01958 D29 1.05296 -0.00001 0.00000 -0.00006 -0.00006 1.05290 D30 -3.08304 -0.00001 0.00000 -0.00023 -0.00023 -3.08327 D31 -0.99113 -0.00002 0.00000 -0.00021 -0.00021 -0.99134 D32 -3.11041 0.00000 0.00000 -0.00007 -0.00007 -3.11048 D33 -0.96323 0.00000 0.00000 -0.00023 -0.00023 -0.96346 D34 1.12868 -0.00001 0.00000 -0.00022 -0.00022 1.12847 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10574 0.00000 0.00000 0.00006 0.00006 2.10580 D37 -2.09988 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D38 -2.10576 0.00000 0.00000 -0.00003 -0.00003 -2.10580 D39 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D40 2.07755 -0.00001 0.00000 -0.00015 -0.00015 2.07740 D41 2.09986 0.00001 0.00000 0.00012 0.00012 2.09998 D42 -2.07758 0.00001 0.00000 0.00018 0.00018 -2.07740 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D45 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D46 1.05259 0.00001 0.00000 -0.00002 -0.00002 1.05257 D47 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D48 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D49 -1.07837 -0.00001 0.00000 -0.00025 -0.00025 -1.07862 D50 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D51 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D52 -3.11001 0.00001 0.00000 0.00013 0.00013 -3.10988 D53 0.97517 0.00000 0.00000 0.00018 0.00018 0.97534 D54 -1.17200 0.00001 0.00000 0.00033 0.00033 -1.17167 D55 3.01926 0.00002 0.00000 0.00033 0.00033 3.01958 D56 -1.05302 0.00001 0.00000 0.00012 0.00012 -1.05290 D57 3.08300 0.00001 0.00000 0.00027 0.00027 3.08327 D58 0.99107 0.00002 0.00000 0.00027 0.00027 0.99134 D59 3.11037 0.00000 0.00000 0.00011 0.00011 3.11048 D60 0.96321 0.00000 0.00000 0.00026 0.00026 0.96346 D61 -1.12872 0.00001 0.00000 0.00026 0.00026 -1.12847 D62 1.78135 -0.00004 0.00000 -0.00273 -0.00273 1.77862 D63 -2.40319 0.00002 0.00000 -0.00185 -0.00185 -2.40504 D64 -0.33342 0.00000 0.00000 -0.00229 -0.00229 -0.33571 D65 -1.78128 0.00004 0.00000 0.00266 0.00266 -1.77862 D66 2.40324 -0.00002 0.00000 0.00180 0.00180 2.40504 D67 0.33347 0.00000 0.00000 0.00224 0.00224 0.33571 D68 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D69 2.12169 0.00000 0.00000 -0.00019 -0.00019 2.12149 D70 -2.14026 -0.00001 0.00000 -0.00046 -0.00046 -2.14072 D71 -2.12161 0.00000 0.00000 0.00012 0.00012 -2.12149 D72 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D73 2.02128 -0.00001 0.00000 -0.00030 -0.00030 2.02097 D74 2.14037 0.00001 0.00000 0.00035 0.00036 2.14072 D75 -2.02117 0.00001 0.00000 0.00020 0.00020 -2.02097 D76 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D77 1.89043 -0.00001 0.00000 -0.00125 -0.00125 1.88918 D78 -0.19971 0.00000 0.00000 -0.00130 -0.00130 -0.20101 D79 -2.27795 0.00000 0.00000 -0.00116 -0.00116 -2.27912 D80 -1.89053 0.00001 0.00000 0.00135 0.00135 -1.88918 D81 0.19959 0.00000 0.00000 0.00142 0.00142 0.20101 D82 2.27784 0.00000 0.00000 0.00127 0.00127 2.27912 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 9 minutes 59.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 10:12:23 2017.