Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5060. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\E XO\Try 2\EXO product minimum better.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.46749 0.91331 0. C -2.23939 0.28137 0.6291 C -2.23899 2.8861 0.63082 C -3.46727 2.25537 0.00087 H -4.24791 0.27665 -0.38476 H -4.24764 2.89278 -0.38276 C -1.02853 0.80539 -0.19171 H -0.99008 0.35347 -1.20126 C -1.02833 2.36284 -0.19092 H -0.99072 2.81575 -1.20012 H -2.2642 3.99291 0.6203 H -2.26495 -0.82542 0.61709 C -2.13965 2.35488 2.08421 H -1.2209 2.74903 2.55446 H -2.98618 2.74175 2.6772 C -2.14 0.81064 2.08323 H -1.22149 0.41546 2.55306 H -2.98681 0.42338 2.67556 O 0.22911 0.42602 0.4078 O 0.22958 2.74135 0.40794 C 0.84815 1.58343 0.99638 H 0.67147 1.58345 2.08122 H 1.90343 1.58343 0.68797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,4) 1.3421 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5539 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5506 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,9) 1.5539 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5506 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1067 estimate D2E/DX2 ! ! R13 R(7,9) 1.5575 estimate D2E/DX2 ! ! R14 R(7,19) 1.4439 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,20) 1.4437 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5813 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1945 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.218 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7352 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1456 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3649 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4501 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2873 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6625 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7299 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1468 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3688 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4472 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2918 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6613 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5818 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2172 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1945 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7904 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6983 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.7646 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1284 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9566 estimate D2E/DX2 ! ! A24 A(9,7,19) 105.2128 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6878 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7684 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.7894 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1257 estimate D2E/DX2 ! ! A29 A(7,9,20) 105.2186 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9657 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2692 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5358 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9968 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5066 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9297 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5316 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.995 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2686 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5344 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9307 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5322 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.509 estimate D2E/DX2 ! ! A43 A(7,19,21) 109.4691 estimate D2E/DX2 ! ! A44 A(9,20,21) 109.4685 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1704 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5533 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3542 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.547 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.336 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.541 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0748 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9136 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5187 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7703 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7587 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6362 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0013 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0631 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0843 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0225 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6988 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9435 estimate D2E/DX2 ! ! D13 D(1,2,7,19) 172.2421 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0463 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.6886 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -65.0127 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0168 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3409 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 56.9577 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7223 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7219 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9544 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.512 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4876 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8113 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6455 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3549 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9688 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0838 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.7832 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.911 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.778 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.514 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.619 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9655 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6483 estimate D2E/DX2 ! ! D37 D(4,3,9,20) -172.2795 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.7071 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0933 estimate D2E/DX2 ! ! D40 D(11,3,9,20) 64.9789 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3228 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0634 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -56.9912 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7106 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9674 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7106 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4783 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.8003 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5217 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3628 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9592 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6372 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.014 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.2728 estimate D2E/DX2 ! ! D55 D(2,7,9,20) 120.4059 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.3411 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0543 estimate D2E/DX2 ! ! D58 D(8,7,9,20) -113.2671 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -120.3506 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 113.3626 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0412 estimate D2E/DX2 ! ! D62 D(2,7,19,21) -107.7514 estimate D2E/DX2 ! ! D63 D(8,7,19,21) 131.5123 estimate D2E/DX2 ! ! D64 D(9,7,19,21) 11.2409 estimate D2E/DX2 ! ! D65 D(3,9,20,21) 107.6883 estimate D2E/DX2 ! ! D66 D(7,9,20,21) -11.308 estimate D2E/DX2 ! ! D67 D(10,9,20,21) -131.5831 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0076 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0148 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0725 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -121.0009 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0063 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9189 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0902 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9026 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0101 estimate D2E/DX2 ! ! D77 D(7,19,21,20) -18.5154 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 100.2589 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -133.559 estimate D2E/DX2 ! ! D80 D(9,20,21,19) 18.5446 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -100.2338 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 133.6003 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 -3.467492 0.913313 0.000000 2 6 0 -2.239385 0.281370 0.629100 3 6 0 -2.238987 2.886100 0.630815 4 6 0 -3.467273 2.255369 0.000873 5 1 0 -4.247909 0.276649 -0.384760 6 1 0 -4.247644 2.892778 -0.382758 7 6 0 -1.028529 0.805386 -0.191706 8 1 0 -0.990084 0.353473 -1.201256 9 6 0 -1.028326 2.362844 -0.190916 10 1 0 -0.990717 2.815748 -1.200119 11 1 0 -2.264201 3.992911 0.620296 12 1 0 -2.264952 -0.825415 0.617093 13 6 0 -2.139647 2.354883 2.084214 14 1 0 -1.220901 2.749033 2.554459 15 1 0 -2.986181 2.741750 2.677196 16 6 0 -2.139996 0.810640 2.083225 17 1 0 -1.221489 0.415457 2.553060 18 1 0 -2.986809 0.423385 2.675561 19 8 0 0.229112 0.426018 0.407799 20 8 0 0.229580 2.741348 0.407943 21 6 0 0.848148 1.583433 0.996379 22 1 0 0.671469 1.583449 2.081225 23 1 0 1.903434 1.583426 0.687972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517684 0.000000 3 C 2.408120 2.604731 0.000000 4 C 1.342056 2.408122 1.517674 0.000000 5 H 1.078161 2.249912 3.446215 2.161814 0.000000 6 H 2.161810 3.446217 2.249906 1.078166 2.616130 7 C 2.448865 1.553862 2.543840 2.843767 3.268217 8 H 2.809624 2.217240 3.366072 3.346459 3.359463 9 C 2.843786 2.543939 1.553943 2.448836 3.841289 10 H 3.345737 3.365752 2.217081 2.808867 4.209648 11 H 3.364015 3.711634 1.107148 2.202299 4.330801 12 H 2.202290 1.107145 3.711631 3.364005 2.479995 13 C 2.860987 2.535106 1.550622 2.472408 3.854823 14 H 3.865527 3.291455 2.180755 3.436669 4.890242 15 H 3.277533 3.287229 2.183303 2.762376 4.128469 16 C 2.472370 1.550640 2.535119 2.860961 3.289285 17 H 3.436642 2.180760 3.291566 3.865550 4.220103 18 H 2.762193 2.183303 3.287125 3.277341 3.313226 19 O 3.750818 2.482614 3.491884 4.144319 4.549085 20 O 4.144451 3.492304 2.482831 3.750814 5.172139 21 C 4.479574 3.370923 3.370605 4.479441 5.439212 22 H 4.680980 3.503876 3.503048 4.680654 5.655890 23 H 5.456116 4.343013 4.342796 5.456016 6.379455 6 7 8 9 10 6 H 0.000000 7 C 3.841407 0.000000 8 H 4.210666 1.106750 0.000000 9 C 3.268278 1.557458 2.249405 0.000000 10 H 3.358807 2.249418 2.462275 1.106809 0.000000 11 H 2.480011 3.513766 4.264614 2.200584 2.514236 12 H 4.330788 2.200548 2.514251 3.513847 4.264270 13 C 3.289215 2.969063 4.015153 2.532057 3.509883 14 H 4.220081 3.369895 4.460648 2.779085 3.762219 15 H 3.313219 3.976494 4.972993 3.493255 4.361298 16 C 3.854679 2.531936 3.509860 2.969321 4.015177 17 H 4.890170 2.779032 3.761951 3.370316 4.461054 18 H 4.128065 3.493137 4.361365 3.976663 4.972794 19 O 5.172159 1.443948 2.020089 2.385562 3.127969 20 O 4.549030 2.385449 3.127147 1.443684 2.020031 21 C 5.439072 2.353470 3.117932 2.353360 3.118434 22 H 5.655372 2.943058 3.879211 2.942683 3.879258 23 H 6.379391 3.158415 3.668026 3.158347 3.668735 11 12 13 14 15 11 H 0.000000 12 H 4.818327 0.000000 13 C 2.200388 3.504631 0.000000 14 H 2.525212 4.197631 1.104798 0.000000 15 H 2.513463 4.181969 1.103591 1.769557 0.000000 16 C 3.504631 2.200417 1.544243 2.196398 2.190437 17 H 4.197738 2.525182 2.196407 2.333576 2.922531 18 H 4.181841 2.513537 2.190447 2.922625 2.318366 19 O 4.357120 2.798257 3.484524 3.479524 4.566277 20 O 2.798294 4.357549 2.927879 2.590653 3.935814 21 C 3.953952 3.954466 3.271917 2.840282 4.343837 22 H 4.069150 4.070488 2.915046 2.272356 3.882685 23 H 4.814497 4.814871 4.346394 3.821503 5.404356 16 17 18 19 20 16 C 0.000000 17 H 1.104794 0.000000 18 H 1.103594 1.769583 0.000000 19 O 2.927056 2.589691 3.935086 0.000000 20 O 3.485555 3.480933 4.567297 2.315330 0.000000 21 C 3.272224 2.840919 4.344221 1.438486 1.438628 22 H 2.915746 2.273791 3.883553 2.082230 2.082275 23 H 4.346637 3.822022 5.404691 2.054615 2.054504 21 22 23 21 C 0.000000 22 H 1.099139 0.000000 23 H 1.099429 1.859810 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 -2.021329 -0.670365 -0.659461 2 6 0 -0.793222 -1.302308 -0.030361 3 6 0 -0.792824 1.302422 -0.028646 4 6 0 -2.021110 0.671691 -0.658588 5 1 0 -2.801746 -1.307028 -1.044221 6 1 0 -2.801481 1.309101 -1.042219 7 6 0 0.417634 -0.778292 -0.851167 8 1 0 0.456079 -1.230205 -1.860717 9 6 0 0.417837 0.779166 -0.850377 10 1 0 0.455446 1.232070 -1.859580 11 1 0 -0.818037 2.409233 -0.039165 12 1 0 -0.818789 -2.409093 -0.042368 13 6 0 -0.693484 0.771205 1.424753 14 1 0 0.225262 1.165355 1.894998 15 1 0 -1.540018 1.158072 2.017735 16 6 0 -0.693833 -0.773038 1.423764 17 1 0 0.224674 -1.168221 1.893599 18 1 0 -1.540646 -1.160293 2.016100 19 8 0 1.675275 -1.157660 -0.251662 20 8 0 1.675743 1.157670 -0.251518 21 6 0 2.294311 -0.000246 0.336918 22 1 0 2.117632 -0.000230 1.421764 23 1 0 3.349597 -0.000253 0.028511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948377 1.1848680 1.0821978 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 675.1369381058 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) = -500.580175495 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -19.14762 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19397 -10.19394 -10.18545 -10.18462 -10.18386 Alpha occ. eigenvalues -- -10.18367 -1.06641 -0.98003 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63808 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50806 -0.49503 -0.47925 Alpha occ. eigenvalues -- -0.44840 -0.43072 -0.42884 -0.40656 -0.40354 Alpha occ. eigenvalues -- -0.39714 -0.38520 -0.37264 -0.35264 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30267 -0.30191 -0.26085 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12299 Alpha virt. eigenvalues -- 0.13057 0.13835 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17112 0.17181 0.19828 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21297 0.22476 0.22573 0.24145 0.24402 Alpha virt. eigenvalues -- 0.25304 0.27974 0.31418 0.34448 0.39523 Alpha virt. eigenvalues -- 0.42255 0.48626 0.49996 0.51481 0.53129 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56264 0.59281 0.59882 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63956 0.64071 0.66154 Alpha virt. eigenvalues -- 0.67634 0.67880 0.71029 0.71290 0.76820 Alpha virt. eigenvalues -- 0.79121 0.80528 0.80981 0.82924 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85292 0.85980 0.86572 Alpha virt. eigenvalues -- 0.87996 0.89806 0.91348 0.91367 0.93361 Alpha virt. eigenvalues -- 0.93765 0.94217 0.96161 1.03127 1.03658 Alpha virt. eigenvalues -- 1.07412 1.10328 1.11342 1.16171 1.17366 Alpha virt. eigenvalues -- 1.20404 1.22197 1.25963 1.30552 1.33185 Alpha virt. eigenvalues -- 1.37727 1.39367 1.49007 1.49415 1.53741 Alpha virt. eigenvalues -- 1.58199 1.58972 1.63589 1.64034 1.67742 Alpha virt. eigenvalues -- 1.69806 1.71824 1.73131 1.76154 1.77602 Alpha virt. eigenvalues -- 1.79272 1.82331 1.82693 1.86584 1.89710 Alpha virt. eigenvalues -- 1.92385 1.93212 1.96649 1.99087 2.00903 Alpha virt. eigenvalues -- 2.02541 2.04851 2.05051 2.07265 2.10163 Alpha virt. eigenvalues -- 2.11859 2.12478 2.18822 2.19882 2.20258 Alpha virt. eigenvalues -- 2.23613 2.25152 2.30635 2.35103 2.37165 Alpha virt. eigenvalues -- 2.38512 2.40617 2.42820 2.43785 2.44716 Alpha virt. eigenvalues -- 2.47295 2.53464 2.57482 2.60867 2.66164 Alpha virt. eigenvalues -- 2.66692 2.69715 2.69734 2.73113 2.77432 Alpha virt. eigenvalues -- 2.78641 2.82343 2.87198 2.89519 2.91335 Alpha virt. eigenvalues -- 2.99825 3.15186 3.99728 4.17100 4.18461 Alpha virt. eigenvalues -- 4.26440 4.28147 4.41684 4.42835 4.55721 Alpha virt. eigenvalues -- 4.56497 4.70940 5.02853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983990 0.343036 -0.049405 0.652722 0.367392 -0.047092 2 C 0.343036 5.068049 0.008552 -0.049419 -0.044059 0.005333 3 C -0.049405 0.008552 5.068282 0.342965 0.005333 -0.044056 4 C 0.652722 -0.049419 0.342965 4.984038 -0.047092 0.367391 5 H 0.367392 -0.044059 0.005333 -0.047092 0.592851 -0.006091 6 H -0.047092 0.005333 -0.044056 0.367391 -0.006091 0.592854 7 C -0.036279 0.344425 -0.046640 -0.016828 0.002529 -0.000007 8 H 0.001907 -0.057146 0.003156 0.001160 0.000256 0.000006 9 C -0.016837 -0.046616 0.344399 -0.036269 -0.000007 0.002527 10 H 0.001161 0.003151 -0.057200 0.001914 0.000006 0.000257 11 H 0.006466 -0.000039 0.369548 -0.033901 -0.000115 -0.006160 12 H -0.033907 0.369554 -0.000039 0.006466 -0.006159 -0.000115 13 C -0.034147 -0.039866 0.345123 -0.027285 -0.000178 0.003723 14 H 0.000924 0.001514 -0.033163 0.005234 0.000021 -0.000204 15 H 0.002036 0.001719 -0.030116 -0.004731 -0.000009 0.000541 16 C -0.027285 0.345141 -0.039859 -0.034155 0.003723 -0.000178 17 H 0.005232 -0.033148 0.001514 0.000925 -0.000204 0.000021 18 H -0.004726 -0.030130 0.001717 0.002037 0.000541 -0.000009 19 O 0.002648 -0.046721 -0.001109 0.000858 -0.000059 0.000003 20 O 0.000858 -0.001096 -0.046710 0.002647 0.000003 -0.000059 21 C -0.000137 0.000732 0.000718 -0.000136 0.000001 0.000001 22 H -0.000114 0.002598 0.002602 -0.000114 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036279 0.001907 -0.016837 0.001161 0.006466 -0.033907 2 C 0.344425 -0.057146 -0.046616 0.003151 -0.000039 0.369554 3 C -0.046640 0.003156 0.344399 -0.057200 0.369548 -0.000039 4 C -0.016828 0.001160 -0.036269 0.001914 -0.033901 0.006466 5 H 0.002529 0.000256 -0.000007 0.000006 -0.000115 -0.006159 6 H -0.000007 0.000006 0.002527 0.000257 -0.006160 -0.000115 7 C 4.901234 0.374895 0.326138 -0.034060 0.005107 -0.035568 8 H 0.374895 0.607757 -0.034066 -0.005357 -0.000130 -0.004832 9 C 0.326138 -0.034066 4.900988 0.374903 -0.035573 0.005105 10 H -0.034060 -0.005357 0.374903 0.607828 -0.004828 -0.000130 11 H 0.005107 -0.000130 -0.035573 -0.004828 0.608528 0.000001 12 H -0.035568 -0.004832 0.005105 -0.000130 0.000001 0.608517 13 C -0.024030 0.000034 -0.025000 0.005563 -0.040290 0.005117 14 H 0.002703 -0.000033 -0.010004 0.000240 -0.001192 -0.000133 15 H 0.000180 0.000008 0.004388 -0.000132 -0.002431 -0.000147 16 C -0.025016 0.005561 -0.024022 0.000035 0.005117 -0.040285 17 H -0.010009 0.000240 0.002702 -0.000033 -0.000133 -0.001193 18 H 0.004389 -0.000132 0.000180 0.000008 -0.000147 -0.002429 19 O 0.219238 -0.044314 -0.031246 0.002536 -0.000068 0.000921 20 O -0.031279 0.002536 0.219307 -0.044321 0.000925 -0.000068 21 C -0.053700 0.005782 -0.053677 0.005788 -0.000361 -0.000360 22 H 0.002397 -0.000562 0.002379 -0.000563 0.000075 0.000075 23 H 0.002741 0.000196 0.002749 0.000195 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034147 0.000924 0.002036 -0.027285 0.005232 -0.004726 2 C -0.039866 0.001514 0.001719 0.345141 -0.033148 -0.030130 3 C 0.345123 -0.033163 -0.030116 -0.039859 0.001514 0.001717 4 C -0.027285 0.005234 -0.004731 -0.034155 0.000925 0.002037 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000541 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024030 0.002703 0.000180 -0.025016 -0.010009 0.004389 8 H 0.000034 -0.000033 0.000008 0.005561 0.000240 -0.000132 9 C -0.025000 -0.010004 0.004388 -0.024022 0.002702 0.000180 10 H 0.005563 0.000240 -0.000132 0.000035 -0.000033 0.000008 11 H -0.040290 -0.001192 -0.002431 0.005117 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040285 -0.001193 -0.002429 13 C 5.092634 0.360278 0.368146 0.356019 -0.034272 -0.031222 14 H 0.360278 0.592773 -0.035507 -0.034288 -0.010894 0.004336 15 H 0.368146 -0.035507 0.593556 -0.031224 0.004335 -0.011334 16 C 0.356019 -0.034288 -0.031224 5.092639 0.360274 0.368138 17 H -0.034272 -0.010894 0.004335 0.360274 0.592694 -0.035501 18 H -0.031222 0.004336 -0.011334 0.368138 -0.035501 0.593570 19 O 0.000943 -0.000407 -0.000019 -0.002135 0.010286 0.000184 20 O -0.002120 0.010266 0.000183 0.000937 -0.000404 -0.000019 21 C 0.000530 -0.000878 0.000028 0.000527 -0.000877 0.000028 22 H -0.001007 0.000135 0.000004 -0.001004 0.000133 0.000003 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.002648 0.000858 -0.000137 -0.000114 0.000015 2 C -0.046721 -0.001096 0.000732 0.002598 -0.000398 3 C -0.001109 -0.046710 0.000718 0.002602 -0.000398 4 C 0.000858 0.002647 -0.000136 -0.000114 0.000015 5 H -0.000059 0.000003 0.000001 0.000001 0.000000 6 H 0.000003 -0.000059 0.000001 0.000001 0.000000 7 C 0.219238 -0.031279 -0.053700 0.002397 0.002741 8 H -0.044314 0.002536 0.005782 -0.000562 0.000196 9 C -0.031246 0.219307 -0.053677 0.002379 0.002749 10 H 0.002536 -0.044321 0.005788 -0.000563 0.000195 11 H -0.000068 0.000925 -0.000361 0.000075 -0.000002 12 H 0.000921 -0.000068 -0.000360 0.000075 -0.000002 13 C 0.000943 -0.002120 0.000530 -0.001007 0.000144 14 H -0.000407 0.010266 -0.000878 0.000135 0.000142 15 H -0.000019 0.000183 0.000028 0.000004 -0.000002 16 C -0.002135 0.000937 0.000527 -0.001004 0.000144 17 H 0.010286 -0.000404 -0.000877 0.000133 0.000142 18 H 0.000184 -0.000019 0.000028 0.000003 -0.000002 19 O 8.286383 -0.046083 0.254774 -0.052627 -0.034332 20 O -0.046083 8.286334 0.254740 -0.052608 -0.034333 21 C 0.254774 0.254740 4.661051 0.347619 0.371806 22 H -0.052627 -0.052608 0.347619 0.684346 -0.062490 23 H -0.034332 -0.034333 0.371806 -0.062490 0.604473 Mulliken charges: 1 1 C -0.118458 2 C -0.145168 3 C -0.145216 4 C -0.118443 5 H 0.131316 6 H 0.131312 7 C 0.127440 8 H 0.143077 9 C 0.127551 10 H 0.143039 11 H 0.129603 12 H 0.129611 13 C -0.278838 14 H 0.148137 15 H 0.140528 16 C -0.278804 17 H 0.148171 18 H 0.140520 19 O -0.519657 20 O -0.519637 21 C 0.206000 22 H 0.128721 23 H 0.149194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012858 2 C -0.015556 3 C -0.015613 4 C 0.012869 7 C 0.270516 9 C 0.270590 13 C 0.009827 16 C 0.009887 19 O -0.519657 20 O -0.519637 21 C 0.483916 Electronic spatial extent (au): = 1324.6515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3637 Y= 0.0000 Z= 0.1190 Tot= 1.3689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5457 YY= -66.7333 ZZ= -63.3239 XY= -0.0016 XZ= 2.0333 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3219 YY= -1.8657 ZZ= 1.5438 XY= -0.0016 XZ= 2.0333 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2899 YYY= 0.0057 ZZZ= -2.7015 XYY= -9.5699 XXY= -0.0055 XXZ= 1.7916 XZZ= 6.5460 YZZ= -0.0043 YYZ= -2.7151 XYZ= -0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7311 YYYY= -450.9077 ZZZZ= -383.5356 XXXY= -0.0207 XXXZ= 15.5949 YYYX= -0.0063 YYYZ= 0.0031 ZZZX= -8.5368 ZZZY= 0.0102 XXYY= -233.9792 XXZZ= -209.4002 YYZZ= -136.5667 XXYZ= 0.0058 YYXZ= 4.0922 ZZXY= 0.0069 N-N= 6.751369381058D+02 E-N=-2.515438353647D+03 KE= 4.958036021118D+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 0.004544868 0.001327528 0.002508782 2 6 -0.002679878 -0.001850361 -0.004893980 3 6 -0.002651675 0.001864031 -0.004889149 4 6 0.004523871 -0.001329568 0.002539991 5 1 -0.006958300 0.000371235 -0.003516268 6 1 -0.006948575 -0.000365637 -0.003530747 7 6 0.012823163 -0.007516098 0.002881074 8 1 -0.006830724 0.006251471 0.006222916 9 6 0.012699131 0.007489632 0.002805472 10 1 -0.006802678 -0.006275142 0.006249087 11 1 0.000206569 -0.008651893 -0.001001868 12 1 0.000211236 0.008652718 -0.000987619 13 6 0.003395901 0.007491551 0.007638715 14 1 -0.005279656 -0.001202101 -0.002958056 15 1 0.003981586 -0.000758374 -0.004269875 16 6 0.003392107 -0.007509509 0.007624127 17 1 -0.005277193 0.001212269 -0.002958185 18 1 0.003984082 0.000763893 -0.004270566 19 8 0.003135709 0.013063111 0.004415701 20 8 0.003196900 -0.013062006 0.004477786 21 6 -0.018814630 0.000054103 -0.023592967 22 1 0.007528712 -0.000008804 -0.000026776 23 1 -0.001380526 -0.000012049 0.009532405 ------------------------------------------------------------------- Cartesian Forces: Max 0.023592967 RMS 0.006551966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013092796 RMS 0.003037611 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 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02727 0.03110 0.03629 Eigenvalues --- 0.03937 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05230 0.05501 0.06857 0.07171 Eigenvalues --- 0.07700 0.07766 0.07850 0.07851 0.08373 Eigenvalues --- 0.08433 0.08737 0.09521 0.10109 0.10364 Eigenvalues --- 0.11509 0.11977 0.12057 0.15987 0.15998 Eigenvalues --- 0.16292 0.18920 0.20782 0.23749 0.24141 Eigenvalues --- 0.25428 0.25790 0.27135 0.27716 0.27812 Eigenvalues --- 0.29939 0.32904 0.32904 0.32940 0.32947 Eigenvalues --- 0.33157 0.33157 0.33288 0.33288 0.33745 Eigenvalues --- 0.33778 0.36131 0.36217 0.36217 0.36263 Eigenvalues --- 0.39148 0.39356 0.50940 RFO step: Lambda=-7.82679979D-03 EMin= 3.62604662D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02385386 RMS(Int)= 0.00060827 Iteration 2 RMS(Cart)= 0.00054861 RMS(Int)= 0.00029740 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86801 0.00120 0.00000 0.00204 0.00200 2.87001 R2 2.53612 -0.00451 0.00000 -0.01019 -0.01030 2.52582 R3 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R4 2.93637 -0.00195 0.00000 -0.00708 -0.00696 2.92941 R5 2.09220 -0.00864 0.00000 -0.02566 -0.02566 2.06654 R6 2.93028 -0.00015 0.00000 0.00127 0.00119 2.93147 R7 2.86799 0.00120 0.00000 0.00203 0.00199 2.86998 R8 2.93653 -0.00196 0.00000 -0.00712 -0.00701 2.92952 R9 2.09221 -0.00864 0.00000 -0.02566 -0.02566 2.06655 R10 2.93025 -0.00014 0.00000 0.00128 0.00119 2.93145 R11 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R12 2.09145 -0.00847 0.00000 -0.02510 -0.02510 2.06635 R13 2.94317 -0.00460 0.00000 -0.01533 -0.01515 2.92802 R14 2.72867 -0.00487 0.00000 -0.01193 -0.01197 2.71670 R15 2.09157 -0.00850 0.00000 -0.02520 -0.02520 2.06637 R16 2.72817 -0.00479 0.00000 -0.01171 -0.01176 2.71641 R17 2.08777 -0.00608 0.00000 -0.01791 -0.01791 2.06986 R18 2.08549 -0.00561 0.00000 -0.01648 -0.01648 2.06900 R19 2.91820 0.00360 0.00000 0.01758 0.01734 2.93554 R20 2.08776 -0.00608 0.00000 -0.01791 -0.01791 2.06985 R21 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R22 2.71834 -0.01305 0.00000 -0.03310 -0.03296 2.68538 R23 2.71861 -0.01309 0.00000 -0.03320 -0.03306 2.68555 R24 2.07707 -0.00124 0.00000 -0.00358 -0.00358 2.07349 R25 2.07762 -0.00400 0.00000 -0.01158 -0.01158 2.06604 A1 1.99982 -0.00018 0.00000 -0.00582 -0.00588 1.99394 A2 2.08034 0.00508 0.00000 0.03270 0.03272 2.11306 A3 2.20292 -0.00489 0.00000 -0.02681 -0.02679 2.17613 A4 1.84543 0.00091 0.00000 0.01528 0.01530 1.86072 A5 1.97476 -0.00102 0.00000 -0.01279 -0.01276 1.96201 A6 1.87387 0.00149 0.00000 0.01248 0.01250 1.88638 A7 1.92772 -0.00020 0.00000 -0.01000 -0.01004 1.91768 A8 1.90742 -0.00101 0.00000 -0.00727 -0.00729 1.90013 A9 1.93143 -0.00012 0.00000 0.00319 0.00308 1.93451 A10 1.84533 0.00091 0.00000 0.01528 0.01530 1.86063 A11 1.97478 -0.00102 0.00000 -0.01280 -0.01277 1.96202 A12 1.87394 0.00149 0.00000 0.01245 0.01248 1.88642 A13 1.92767 -0.00020 0.00000 -0.00999 -0.01003 1.91764 A14 1.90750 -0.00101 0.00000 -0.00727 -0.00729 1.90021 A15 1.93140 -0.00011 0.00000 0.00321 0.00310 1.93451 A16 1.99983 -0.00018 0.00000 -0.00583 -0.00589 1.99394 A17 2.20291 -0.00489 0.00000 -0.02680 -0.02678 2.17613 A18 2.08034 0.00508 0.00000 0.03270 0.03273 2.11307 A19 1.95111 -0.00290 0.00000 -0.03701 -0.03842 1.91269 A20 1.91460 0.00026 0.00000 -0.00344 -0.00359 1.91101 A21 1.95066 0.00336 0.00000 0.03613 0.03604 1.98670 A22 1.99192 -0.00099 0.00000 -0.03064 -0.03178 1.96014 A23 1.81439 0.00220 0.00000 0.04225 0.04293 1.85731 A24 1.83631 -0.00156 0.00000 -0.00046 -0.00063 1.83568 A25 1.91441 0.00028 0.00000 -0.00335 -0.00349 1.91093 A26 1.95073 -0.00290 0.00000 -0.03688 -0.03829 1.91244 A27 1.95109 0.00335 0.00000 0.03596 0.03586 1.98696 A28 1.99187 -0.00100 0.00000 -0.03067 -0.03179 1.96008 A29 1.83641 -0.00156 0.00000 -0.00048 -0.00065 1.83576 A30 1.81454 0.00220 0.00000 0.04217 0.04284 1.85739 A31 1.90711 0.00012 0.00000 -0.00080 -0.00074 1.90637 A32 1.91176 -0.00083 0.00000 -0.01324 -0.01320 1.89856 A33 1.91981 -0.00144 0.00000 -0.01042 -0.01044 1.90937 A34 1.85889 -0.00023 0.00000 0.00190 0.00177 1.86066 A35 1.93609 0.00127 0.00000 0.01255 0.01246 1.94854 A36 1.92914 0.00114 0.00000 0.01006 0.00998 1.93912 A37 1.91978 -0.00144 0.00000 -0.01040 -0.01041 1.90936 A38 1.90710 0.00012 0.00000 -0.00079 -0.00073 1.90637 A39 1.91174 -0.00083 0.00000 -0.01325 -0.01321 1.89852 A40 1.93611 0.00126 0.00000 0.01253 0.01243 1.94854 A41 1.92915 0.00114 0.00000 0.01004 0.00996 1.93911 A42 1.85893 -0.00023 0.00000 0.00192 0.00179 1.86072 A43 1.91060 -0.00019 0.00000 -0.00802 -0.00776 1.90284 A44 1.91059 -0.00021 0.00000 -0.00805 -0.00778 1.90280 A45 1.87048 0.00352 0.00000 0.01819 0.01793 1.88841 A46 1.91207 0.00108 0.00000 0.00972 0.00956 1.92163 A47 1.87368 0.00157 0.00000 0.02208 0.02139 1.89507 A48 1.91196 0.00110 0.00000 0.00984 0.00969 1.92164 A49 1.87337 0.00159 0.00000 0.02223 0.02154 1.89491 A50 2.01657 -0.00804 0.00000 -0.07557 -0.07550 1.94107 D1 -1.03105 0.00087 0.00000 0.00290 0.00266 -1.02839 D2 3.14009 0.00111 0.00000 0.01254 0.01243 -3.13067 D3 1.00389 0.00086 0.00000 0.00792 0.00801 1.01190 D4 2.12529 0.00020 0.00000 -0.00135 -0.00157 2.12372 D5 0.01324 0.00044 0.00000 0.00829 0.00819 0.02143 D6 -2.12295 0.00019 0.00000 0.00367 0.00378 -2.11918 D7 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D8 -3.12524 -0.00084 0.00000 -0.00546 -0.00525 -3.13049 D9 3.12561 0.00083 0.00000 0.00527 0.00507 3.13068 D10 0.00039 -0.00001 0.00000 -0.00025 -0.00025 0.00015 D11 -1.25138 0.00279 0.00000 0.07076 0.07026 -1.18112 D12 0.97640 -0.00051 0.00000 -0.00047 -0.00033 0.97607 D13 3.00619 -0.00026 0.00000 0.01838 0.01860 3.02479 D14 0.89093 0.00201 0.00000 0.05905 0.05849 0.94941 D15 3.11870 -0.00129 0.00000 -0.01218 -0.01210 3.10660 D16 -1.13469 -0.00105 0.00000 0.00667 0.00683 -1.12786 D17 3.01971 0.00107 0.00000 0.05179 0.05123 3.07094 D18 -1.03569 -0.00224 0.00000 -0.01945 -0.01936 -1.05506 D19 0.99410 -0.00199 0.00000 -0.00059 -0.00043 0.99367 D20 -0.95508 -0.00015 0.00000 -0.00556 -0.00569 -0.96078 D21 -3.08438 -0.00087 0.00000 -0.01395 -0.01398 -3.09836 D22 1.16857 -0.00019 0.00000 -0.00832 -0.00832 1.16025 D23 1.03868 0.00120 0.00000 0.01525 0.01517 1.05385 D24 -1.09062 0.00047 0.00000 0.00686 0.00688 -1.08374 D25 -3.12085 0.00115 0.00000 0.01249 0.01254 -3.10831 D26 -3.11795 0.00020 0.00000 0.00001 -0.00014 -3.11809 D27 1.03594 -0.00053 0.00000 -0.00839 -0.00843 1.02750 D28 -0.99429 0.00015 0.00000 -0.00275 -0.00277 -0.99707 D29 1.03121 -0.00087 0.00000 -0.00302 -0.00279 1.02842 D30 -2.12552 -0.00020 0.00000 0.00151 0.00173 -2.12379 D31 -3.14004 -0.00111 0.00000 -0.01265 -0.01254 3.13061 D32 -0.01358 -0.00044 0.00000 -0.00812 -0.00802 -0.02160 D33 -1.00381 -0.00086 0.00000 -0.00804 -0.00812 -1.01193 D34 2.12265 -0.00018 0.00000 -0.00351 -0.00361 2.11904 D35 -0.97678 0.00051 0.00000 0.00048 0.00034 -0.97644 D36 1.25050 -0.00279 0.00000 -0.07054 -0.07005 1.18045 D37 -3.00684 0.00026 0.00000 -0.01831 -0.01853 -3.02537 D38 -3.11903 0.00129 0.00000 0.01220 0.01212 -3.10691 D39 -0.89175 -0.00201 0.00000 -0.05883 -0.05827 -0.95001 D40 1.13410 0.00104 0.00000 -0.00659 -0.00675 1.12735 D41 1.03538 0.00223 0.00000 0.01943 0.01935 1.05472 D42 -3.02053 -0.00107 0.00000 -0.05160 -0.05104 -3.07157 D43 -0.99468 0.00198 0.00000 0.00064 0.00048 -0.99420 D44 3.08418 0.00087 0.00000 0.01403 0.01406 3.09825 D45 -1.16880 0.00019 0.00000 0.00838 0.00838 -1.16042 D46 0.95488 0.00015 0.00000 0.00563 0.00577 0.96065 D47 1.09045 -0.00047 0.00000 -0.00677 -0.00679 1.08366 D48 3.12065 -0.00115 0.00000 -0.01242 -0.01247 3.10818 D49 -1.03885 -0.00120 0.00000 -0.01517 -0.01509 -1.05394 D50 -1.03608 0.00053 0.00000 0.00845 0.00850 -1.02758 D51 0.99413 -0.00015 0.00000 0.00279 0.00281 0.99694 D52 3.11781 -0.00020 0.00000 0.00005 0.00020 3.11800 D53 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D54 -2.20388 0.00443 0.00000 0.07589 0.07555 -2.12833 D55 2.10148 0.00322 0.00000 0.04058 0.04042 2.14190 D56 2.20507 -0.00444 0.00000 -0.07617 -0.07583 2.12924 D57 0.00095 -0.00001 0.00000 -0.00029 -0.00028 0.00066 D58 -1.97688 -0.00122 0.00000 -0.03559 -0.03542 -2.01230 D59 -2.10051 -0.00322 0.00000 -0.04074 -0.04057 -2.14109 D60 1.97855 0.00121 0.00000 0.03514 0.03497 2.01352 D61 0.00072 0.00000 0.00000 -0.00016 -0.00016 0.00056 D62 -1.88062 -0.00143 0.00000 -0.01813 -0.01819 -1.89881 D63 2.29532 -0.00108 0.00000 -0.01866 -0.01950 2.27582 D64 0.19619 -0.00028 0.00000 -0.00331 -0.00317 0.19302 D65 1.87952 0.00145 0.00000 0.01841 0.01848 1.89800 D66 -0.19736 0.00028 0.00000 0.00357 0.00344 -0.19393 D67 -2.29656 0.00109 0.00000 0.01899 0.01982 -2.27673 D68 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D69 2.11211 0.00002 0.00000 0.00026 0.00019 2.11229 D70 -2.11311 0.00124 0.00000 0.01683 0.01687 -2.09624 D71 -2.11186 -0.00002 0.00000 -0.00031 -0.00024 -2.11210 D72 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D73 2.05807 0.00122 0.00000 0.01655 0.01667 2.07474 D74 2.11342 -0.00124 0.00000 -0.01688 -0.01692 2.09650 D75 -2.05779 -0.00122 0.00000 -0.01659 -0.01670 -2.07449 D76 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D77 -0.32315 -0.00048 0.00000 0.00155 0.00137 -0.32178 D78 1.74985 0.00345 0.00000 0.02908 0.02920 1.77905 D79 -2.33104 -0.00480 0.00000 -0.04379 -0.04423 -2.37527 D80 0.32366 0.00047 0.00000 -0.00167 -0.00149 0.32217 D81 -1.74941 -0.00345 0.00000 -0.02912 -0.02924 -1.77865 D82 2.33176 0.00478 0.00000 0.04356 0.04400 2.37577 Item Value Threshold Converged? Maximum Force 0.013093 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133820 0.001800 NO RMS Displacement 0.023893 0.001200 NO Predicted change in Energy=-4.216889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468146 0.916036 -0.006328 2 6 0 -2.240167 0.291798 0.633181 3 6 0 -2.239808 2.875682 0.634872 4 6 0 -3.467968 2.252644 -0.005425 5 1 0 -4.265281 0.297961 -0.411042 6 1 0 -4.264998 2.871474 -0.409190 7 6 0 -1.014581 0.809368 -0.162501 8 1 0 -1.032636 0.394835 -1.174186 9 6 0 -1.014436 2.358807 -0.161701 10 1 0 -1.033085 2.774330 -1.172980 11 1 0 -2.265465 3.968659 0.609644 12 1 0 -2.266157 -0.801135 0.606530 13 6 0 -2.143504 2.359488 2.094549 14 1 0 -1.238256 2.762998 2.560851 15 1 0 -2.991309 2.753493 2.664398 16 6 0 -2.143807 0.806069 2.093550 17 1 0 -1.238761 0.401614 2.559414 18 1 0 -2.991856 0.411671 2.662759 19 8 0 0.249852 0.432585 0.408446 20 8 0 0.250227 2.734832 0.408855 21 6 0 0.865894 1.583453 0.970011 22 1 0 0.742283 1.583255 2.060269 23 1 0 1.923183 1.583423 0.691718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518742 0.000000 3 C 2.400034 2.583885 0.000000 4 C 1.336608 2.400048 1.518727 0.000000 5 H 1.086846 2.278492 3.441093 2.149656 0.000000 6 H 2.149654 3.441106 2.278482 1.086847 2.573514 7 C 2.460843 1.550177 2.531134 2.850758 3.300054 8 H 2.750864 2.176079 3.299175 3.278459 3.322915 9 C 2.850688 2.531162 1.550233 2.460794 3.857104 10 H 3.277782 3.298822 2.175955 2.750271 4.142468 11 H 3.338318 3.677024 1.093569 2.183811 4.302916 12 H 2.183815 1.093567 3.677021 3.338324 2.497991 13 C 2.872614 2.533828 1.551254 2.485058 3.876831 14 H 3.869636 3.290375 2.173753 3.437710 4.906265 15 H 3.276644 3.278720 2.167640 2.757900 4.136541 16 C 2.485046 1.551270 2.533822 2.872573 3.321416 17 H 3.437705 2.173763 3.290436 3.869634 4.241953 18 H 2.757763 2.167624 3.278606 3.276442 3.329082 19 O 3.772170 2.504100 3.495482 4.160058 4.590872 20 O 4.160131 3.495826 2.504235 3.772148 5.196189 21 C 4.492503 3.380745 3.380467 4.492399 5.467061 22 H 4.737480 3.549570 3.548942 4.737234 5.730188 23 H 5.477143 4.359495 4.359318 5.477076 6.416040 6 7 8 9 10 6 H 0.000000 7 C 3.857247 0.000000 8 H 4.143323 1.093467 0.000000 9 C 3.300035 1.549440 2.209671 0.000000 10 H 3.322360 2.209635 2.379495 1.093477 0.000000 11 H 2.497993 3.484543 4.180208 2.179832 2.474456 12 H 4.302919 2.179810 2.474443 3.484569 4.179841 13 C 3.321382 2.961691 3.972218 2.522986 3.475898 14 H 4.241943 3.359069 4.427299 2.761477 3.739481 15 H 3.329137 3.959600 4.912677 3.471403 4.308195 16 C 3.876733 2.522880 3.475904 2.961862 3.972149 17 H 4.906213 2.761401 3.739292 3.359373 4.427510 18 H 4.136230 3.471293 4.308245 3.959685 4.912416 19 O 5.196208 1.437615 2.037382 2.373568 3.103321 20 O 4.590765 2.373520 3.102796 1.437463 2.037315 21 C 5.466923 2.327655 3.100776 2.327571 3.101083 22 H 5.729800 2.937035 3.876130 2.936783 3.876143 23 H 6.415969 3.155837 3.692046 3.155812 3.692543 11 12 13 14 15 11 H 0.000000 12 H 4.769795 0.000000 13 C 2.193000 3.495538 0.000000 14 H 2.513163 4.192731 1.095322 0.000000 15 H 2.495093 4.170857 1.094870 1.756134 0.000000 16 C 3.495533 2.193012 1.553419 2.206346 2.199224 17 H 4.192795 2.513146 2.206338 2.361384 2.934924 18 H 4.170742 2.495118 2.199217 2.935002 2.341823 19 O 4.344090 2.809200 3.504861 3.504017 4.580508 20 O 2.809155 4.344459 2.951676 2.616766 3.949098 21 C 3.952782 3.953242 3.305040 2.889558 4.372408 22 H 4.103780 4.104800 2.988558 2.359007 3.959058 23 H 4.820877 4.821197 4.371287 3.857428 5.423353 16 17 18 19 20 16 C 0.000000 17 H 1.095318 0.000000 18 H 1.094869 1.756167 0.000000 19 O 2.951045 2.616025 3.948548 0.000000 20 O 3.505669 3.505123 4.581295 2.302247 0.000000 21 C 3.305293 2.890072 4.372723 1.421042 1.421132 22 H 2.989087 2.360076 3.959723 2.072450 2.072538 23 H 4.371477 3.857829 5.423616 2.050538 2.050496 21 22 23 21 C 0.000000 22 H 1.097242 0.000000 23 H 1.093301 1.807610 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 -2.027636 -0.667684 -0.668862 2 6 0 -0.799645 -1.291900 -0.029354 3 6 0 -0.799333 1.291985 -0.027663 4 6 0 -2.027481 0.668924 -0.667960 5 1 0 -2.824759 -1.285773 -1.073577 6 1 0 -2.824523 1.287741 -1.071725 7 6 0 0.425931 -0.774307 -0.825035 8 1 0 0.407883 -1.188840 -1.836721 9 6 0 0.426048 0.775132 -0.824235 10 1 0 0.407392 1.190654 -1.835514 11 1 0 -0.825010 2.384961 -0.052891 12 1 0 -0.825616 -2.384833 -0.056005 13 6 0 -0.703020 0.775792 1.432015 14 1 0 0.202220 1.179318 1.898317 15 1 0 -1.550832 1.169782 2.001863 16 6 0 -0.703295 -0.777626 1.431015 17 1 0 0.201758 -1.182065 1.896879 18 1 0 -1.551337 -1.172040 2.000224 19 8 0 1.690371 -1.151067 -0.254089 20 8 0 1.690704 1.151180 -0.253679 21 6 0 2.306392 -0.000188 0.307477 22 1 0 2.182781 -0.000388 1.397734 23 1 0 3.363681 -0.000199 0.029183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131009 1.1749862 1.0761275 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 675.8613941951 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000148 -0.000013 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) = -500.584502512 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.002323895 -0.003852750 0.000492485 2 6 -0.000815946 -0.000368371 -0.001076846 3 6 -0.000800470 0.000376378 -0.001078602 4 6 0.002314887 0.003850043 0.000509771 5 1 -0.000589064 0.000871927 -0.000144823 6 1 -0.000585766 -0.000871917 -0.000153084 7 6 0.004605967 -0.002819120 0.001444898 8 1 -0.000668435 0.000478379 -0.000643627 9 6 0.004530303 0.002804916 0.001409313 10 1 -0.000654326 -0.000480124 -0.000640411 11 1 0.000140296 0.000325165 0.000214804 12 1 0.000140671 -0.000326048 0.000215552 13 6 -0.000470062 0.000822978 0.001488012 14 1 0.000185384 -0.000444594 -0.000578700 15 1 -0.000098303 -0.000522720 0.000117907 16 6 -0.000473863 -0.000826518 0.001483725 17 1 0.000185662 0.000444947 -0.000577943 18 1 -0.000096682 0.000521933 0.000120432 19 8 -0.002420816 0.005037544 0.000416588 20 8 -0.002373889 -0.005050568 0.000465099 21 6 -0.008406307 0.000032436 -0.007961391 22 1 0.001886342 0.000000459 0.002516147 23 1 0.002140522 -0.000004372 0.001960694 ------------------------------------------------------------------- Cartesian Forces: Max 0.008406307 RMS 0.002201137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005127088 RMS 0.000930082 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6816D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04914 0.04915 Eigenvalues --- 0.05177 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07475 0.07642 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08832 0.09162 0.10046 0.10240 Eigenvalues --- 0.11749 0.12066 0.12162 0.15558 0.15994 Eigenvalues --- 0.16328 0.19020 0.20795 0.23702 0.24183 Eigenvalues --- 0.25243 0.25780 0.27128 0.27763 0.27799 Eigenvalues --- 0.29964 0.32051 0.32904 0.32924 0.32944 Eigenvalues --- 0.33108 0.33157 0.33251 0.33288 0.33745 Eigenvalues --- 0.34367 0.35008 0.36128 0.36217 0.36267 Eigenvalues --- 0.39357 0.39452 0.51655 RFO step: Lambda=-5.91367473D-04 EMin= 3.65439860D-03 Quartic linear search produced a step of 0.10630. Iteration 1 RMS(Cart)= 0.00891733 RMS(Int)= 0.00008999 Iteration 2 RMS(Cart)= 0.00007400 RMS(Int)= 0.00004034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87001 -0.00169 0.00021 -0.00622 -0.00601 2.86400 R2 2.52582 0.00264 -0.00109 0.00538 0.00428 2.53011 R3 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05505 R4 2.92941 -0.00015 -0.00074 -0.00009 -0.00082 2.92859 R5 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R6 2.93147 0.00117 0.00013 0.00440 0.00452 2.93599 R7 2.86998 -0.00169 0.00021 -0.00620 -0.00599 2.86399 R8 2.92952 -0.00016 -0.00075 -0.00013 -0.00086 2.92866 R9 2.06655 0.00032 -0.00273 0.00187 -0.00086 2.06569 R10 2.93145 0.00117 0.00013 0.00441 0.00452 2.93597 R11 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05505 R12 2.06635 0.00043 -0.00267 0.00221 -0.00046 2.06590 R13 2.92802 0.00059 -0.00161 0.00647 0.00485 2.93287 R14 2.71670 -0.00513 -0.00127 -0.01365 -0.01493 2.70177 R15 2.06637 0.00042 -0.00268 0.00220 -0.00048 2.06590 R16 2.71641 -0.00508 -0.00125 -0.01350 -0.01476 2.70165 R17 2.06986 -0.00026 -0.00190 -0.00029 -0.00220 2.06766 R18 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06760 R19 2.93554 0.00053 0.00184 0.00085 0.00266 2.93819 R20 2.06985 -0.00026 -0.00190 -0.00029 -0.00220 2.06765 R21 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06760 R22 2.68538 -0.00400 -0.00350 -0.01159 -0.01506 2.67032 R23 2.68555 -0.00403 -0.00351 -0.01169 -0.01516 2.67039 R24 2.07349 0.00229 -0.00038 0.00759 0.00721 2.08070 R25 2.06604 0.00157 -0.00123 0.00550 0.00427 2.07031 A1 1.99394 0.00013 -0.00063 0.00296 0.00232 1.99627 A2 2.11306 0.00101 0.00348 0.00491 0.00838 2.12144 A3 2.17613 -0.00115 -0.00285 -0.00792 -0.01078 2.16535 A4 1.86072 -0.00064 0.00163 -0.00653 -0.00491 1.85581 A5 1.96201 0.00033 -0.00136 0.00446 0.00311 1.96512 A6 1.88638 0.00004 0.00133 -0.00063 0.00070 1.88707 A7 1.91768 0.00024 -0.00107 0.00243 0.00136 1.91904 A8 1.90013 0.00007 -0.00078 0.00005 -0.00072 1.89941 A9 1.93451 -0.00007 0.00033 -0.00014 0.00016 1.93467 A10 1.86063 -0.00064 0.00163 -0.00649 -0.00487 1.85576 A11 1.96202 0.00033 -0.00136 0.00447 0.00312 1.96513 A12 1.88642 0.00004 0.00133 -0.00065 0.00068 1.88709 A13 1.91764 0.00024 -0.00107 0.00243 0.00136 1.91900 A14 1.90021 0.00007 -0.00078 0.00002 -0.00076 1.89945 A15 1.93451 -0.00006 0.00033 -0.00013 0.00018 1.93468 A16 1.99394 0.00013 -0.00063 0.00296 0.00232 1.99627 A17 2.17613 -0.00115 -0.00285 -0.00793 -0.01078 2.16535 A18 2.11307 0.00101 0.00348 0.00491 0.00838 2.12145 A19 1.91269 0.00003 -0.00408 0.00249 -0.00177 1.91092 A20 1.91101 0.00026 -0.00038 0.00168 0.00128 1.91229 A21 1.98670 -0.00028 0.00383 -0.00713 -0.00330 1.98339 A22 1.96014 -0.00020 -0.00338 -0.00313 -0.00662 1.95352 A23 1.85731 0.00069 0.00456 0.00830 0.01295 1.87026 A24 1.83568 -0.00052 -0.00007 -0.00251 -0.00262 1.83307 A25 1.91093 0.00027 -0.00037 0.00171 0.00133 1.91225 A26 1.91244 0.00003 -0.00407 0.00259 -0.00164 1.91079 A27 1.98696 -0.00028 0.00381 -0.00722 -0.00341 1.98355 A28 1.96008 -0.00020 -0.00338 -0.00310 -0.00659 1.95349 A29 1.83576 -0.00053 -0.00007 -0.00256 -0.00267 1.83309 A30 1.85739 0.00069 0.00455 0.00825 0.01289 1.87027 A31 1.90637 -0.00026 -0.00008 -0.00457 -0.00465 1.90172 A32 1.89856 0.00036 -0.00140 0.00605 0.00466 1.90321 A33 1.90937 0.00012 -0.00111 0.00216 0.00105 1.91042 A34 1.86066 0.00028 0.00019 0.00476 0.00494 1.86560 A35 1.94854 -0.00018 0.00132 -0.00537 -0.00406 1.94448 A36 1.93912 -0.00030 0.00106 -0.00280 -0.00175 1.93736 A37 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A38 1.90637 -0.00026 -0.00008 -0.00457 -0.00465 1.90172 A39 1.89852 0.00036 -0.00140 0.00606 0.00467 1.90319 A40 1.94854 -0.00018 0.00132 -0.00537 -0.00406 1.94447 A41 1.93911 -0.00030 0.00106 -0.00280 -0.00175 1.93735 A42 1.86072 0.00028 0.00019 0.00474 0.00492 1.86564 A43 1.90284 -0.00002 -0.00082 -0.00116 -0.00195 1.90089 A44 1.90280 -0.00003 -0.00083 -0.00114 -0.00193 1.90087 A45 1.88841 0.00106 0.00191 0.00313 0.00497 1.89338 A46 1.92163 0.00034 0.00102 0.00507 0.00603 1.92766 A47 1.89507 0.00030 0.00227 0.00482 0.00695 1.90203 A48 1.92164 0.00034 0.00103 0.00506 0.00603 1.92767 A49 1.89491 0.00031 0.00229 0.00487 0.00702 1.90192 A50 1.94107 -0.00226 -0.00803 -0.02230 -0.03031 1.91076 D1 -1.02839 -0.00004 0.00028 -0.00063 -0.00039 -1.02878 D2 -3.13067 -0.00010 0.00132 -0.00198 -0.00068 -3.13135 D3 1.01190 -0.00027 0.00085 -0.00427 -0.00341 1.00849 D4 2.12372 0.00013 -0.00017 0.00566 0.00548 2.12920 D5 0.02143 0.00006 0.00087 0.00431 0.00519 0.02663 D6 -2.11918 -0.00010 0.00040 0.00202 0.00246 -2.11672 D7 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00002 D8 -3.13049 0.00015 -0.00056 0.00634 0.00576 -3.12474 D9 3.13068 -0.00016 0.00054 -0.00649 -0.00592 3.12476 D10 0.00015 0.00000 -0.00003 -0.00012 -0.00015 0.00000 D11 -1.18112 0.00015 0.00747 0.00074 0.00815 -1.17297 D12 0.97607 0.00008 -0.00003 -0.00043 -0.00044 0.97563 D13 3.02479 -0.00057 0.00198 -0.00693 -0.00494 3.01986 D14 0.94941 0.00029 0.00622 0.00354 0.00969 0.95910 D15 3.10660 0.00023 -0.00129 0.00237 0.00110 3.10770 D16 -1.12786 -0.00043 0.00073 -0.00413 -0.00340 -1.13126 D17 3.07094 0.00040 0.00545 0.00491 0.01028 3.08122 D18 -1.05506 0.00034 -0.00206 0.00374 0.00169 -1.05336 D19 0.99367 -0.00032 -0.00005 -0.00276 -0.00280 0.99086 D20 -0.96078 0.00027 -0.00061 0.00468 0.00406 -0.95672 D21 -3.09836 0.00058 -0.00149 0.01286 0.01137 -3.08700 D22 1.16025 0.00019 -0.00088 0.00635 0.00547 1.16572 D23 1.05385 -0.00043 0.00161 -0.00334 -0.00174 1.05211 D24 -1.08374 -0.00012 0.00073 0.00484 0.00557 -1.07817 D25 -3.10831 -0.00051 0.00133 -0.00166 -0.00032 -3.10863 D26 -3.11809 -0.00013 -0.00002 -0.00038 -0.00041 -3.11851 D27 1.02750 0.00018 -0.00090 0.00780 0.00689 1.03440 D28 -0.99707 -0.00021 -0.00029 0.00129 0.00100 -0.99607 D29 1.02842 0.00004 -0.00030 0.00062 0.00036 1.02879 D30 -2.12379 -0.00013 0.00018 -0.00558 -0.00538 -2.12917 D31 3.13061 0.00010 -0.00133 0.00200 0.00068 3.13129 D32 -0.02160 -0.00006 -0.00085 -0.00421 -0.00507 -0.02667 D33 -1.01193 0.00027 -0.00086 0.00429 0.00342 -1.00851 D34 2.11904 0.00011 -0.00038 -0.00191 -0.00233 2.11672 D35 -0.97644 -0.00008 0.00004 0.00062 0.00063 -0.97582 D36 1.18045 -0.00014 -0.00745 -0.00041 -0.00781 1.17265 D37 -3.02537 0.00057 -0.00197 0.00720 0.00522 -3.02015 D38 -3.10691 -0.00023 0.00129 -0.00221 -0.00094 -3.10785 D39 -0.95001 -0.00029 -0.00619 -0.00324 -0.00937 -0.95939 D40 1.12735 0.00043 -0.00072 0.00438 0.00365 1.13100 D41 1.05472 -0.00034 0.00206 -0.00358 -0.00153 1.05319 D42 -3.07157 -0.00040 -0.00543 -0.00460 -0.00996 -3.08153 D43 -0.99420 0.00032 0.00005 0.00301 0.00306 -0.99114 D44 3.09825 -0.00058 0.00150 -0.01279 -0.01129 3.08695 D45 -1.16042 -0.00019 0.00089 -0.00627 -0.00539 -1.16581 D46 0.96065 -0.00027 0.00061 -0.00461 -0.00398 0.95666 D47 1.08366 0.00012 -0.00072 -0.00479 -0.00551 1.07815 D48 3.10818 0.00051 -0.00133 0.00173 0.00039 3.10858 D49 -1.05394 0.00043 -0.00160 0.00339 0.00180 -1.05214 D50 -1.02758 -0.00018 0.00090 -0.00773 -0.00682 -1.03440 D51 0.99694 0.00021 0.00030 -0.00121 -0.00092 0.99602 D52 3.11800 0.00013 0.00002 0.00045 0.00048 3.11849 D53 0.00025 0.00000 0.00000 -0.00012 -0.00012 0.00013 D54 -2.12833 -0.00009 0.00803 -0.00254 0.00545 -2.12288 D55 2.14190 -0.00050 0.00430 -0.00933 -0.00505 2.13684 D56 2.12924 0.00008 -0.00806 0.00211 -0.00591 2.12333 D57 0.00066 -0.00001 -0.00003 -0.00031 -0.00034 0.00033 D58 -2.01230 -0.00042 -0.00377 -0.00709 -0.01084 -2.02314 D59 -2.14109 0.00050 -0.00431 0.00897 0.00467 -2.13641 D60 2.01352 0.00041 0.00372 0.00655 0.01024 2.02377 D61 0.00056 0.00000 -0.00002 -0.00024 -0.00025 0.00031 D62 -1.89881 0.00016 -0.00193 0.01030 0.00833 -1.89048 D63 2.27582 -0.00018 -0.00207 0.00579 0.00360 2.27942 D64 0.19302 -0.00002 -0.00034 0.00665 0.00631 0.19933 D65 1.89800 -0.00015 0.00196 -0.00995 -0.00795 1.89005 D66 -0.19393 0.00002 0.00037 -0.00627 -0.00590 -0.19982 D67 -2.27673 0.00019 0.00211 -0.00539 -0.00317 -2.27990 D68 0.00010 0.00000 0.00000 -0.00005 -0.00006 0.00004 D69 2.11229 -0.00036 0.00002 -0.00782 -0.00781 2.10448 D70 -2.09624 -0.00033 0.00179 -0.00724 -0.00544 -2.10168 D71 -2.11210 0.00036 -0.00003 0.00772 0.00770 -2.10440 D72 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D73 2.07474 0.00004 0.00177 0.00053 0.00231 2.07705 D74 2.09650 0.00033 -0.00180 0.00712 0.00531 2.10181 D75 -2.07449 -0.00004 -0.00178 -0.00066 -0.00244 -2.07693 D76 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00008 D77 -0.32178 -0.00025 0.00015 -0.01203 -0.01193 -0.33371 D78 1.77905 0.00102 0.00310 -0.00091 0.00224 1.78129 D79 -2.37527 -0.00137 -0.00470 -0.02218 -0.02698 -2.40225 D80 0.32217 0.00025 -0.00016 0.01187 0.01175 0.33392 D81 -1.77865 -0.00102 -0.00311 0.00074 -0.00242 -1.78107 D82 2.37577 0.00136 0.00468 0.02199 0.02676 2.40253 Item Value Threshold Converged? Maximum Force 0.005127 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.059374 0.001800 NO RMS Displacement 0.008932 0.001200 NO Predicted change in Energy=-3.406198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460306 0.914869 -0.007366 2 6 0 -2.237077 0.288776 0.631891 3 6 0 -2.236782 2.878740 0.633531 4 6 0 -3.460158 2.253744 -0.006505 5 1 0 -4.265613 0.306074 -0.411681 6 1 0 -4.265333 2.863231 -0.410039 7 6 0 -1.014323 0.808111 -0.166153 8 1 0 -1.040747 0.400427 -1.180174 9 6 0 -1.014182 2.360120 -0.165278 10 1 0 -1.040862 2.768924 -1.178840 11 1 0 -2.261978 3.971294 0.609263 12 1 0 -2.262553 -0.803739 0.606265 13 6 0 -2.137683 2.360242 2.094748 14 1 0 -1.227550 2.759252 2.552605 15 1 0 -2.981396 2.752144 2.670661 16 6 0 -2.137898 0.805418 2.093774 17 1 0 -1.227892 0.405593 2.551163 18 1 0 -2.981768 0.413036 2.669126 19 8 0 0.242700 0.436990 0.405022 20 8 0 0.243020 2.730395 0.405903 21 6 0 0.845267 1.583370 0.970268 22 1 0 0.721739 1.582952 2.064375 23 1 0 1.912593 1.583377 0.723137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515563 0.000000 3 C 2.400948 2.589964 0.000000 4 C 1.338875 2.400953 1.515558 0.000000 5 H 1.087483 2.281294 3.439074 2.146239 0.000000 6 H 2.146236 3.439078 2.281293 1.087484 2.557158 7 C 2.453456 1.549745 2.534049 2.845602 3.298971 8 H 2.737590 2.174224 3.295764 3.265859 3.316511 9 C 2.845560 2.534051 1.549778 2.453431 3.853780 10 H 3.265514 3.295574 2.174160 2.737293 4.129550 11 H 3.340353 3.682671 1.093114 2.182839 4.300083 12 H 2.182835 1.093112 3.682670 3.340351 2.506022 13 C 2.873555 2.537873 1.553646 2.485065 3.876838 14 H 3.865282 3.288090 2.171560 3.433529 4.902540 15 H 3.282799 3.283105 2.172643 2.764930 4.139240 16 C 2.485062 1.553659 2.537863 2.873533 3.324728 17 H 3.433527 2.171567 3.288104 3.865273 4.244537 18 H 2.764859 2.172632 3.283039 3.282691 3.339322 19 O 3.756419 2.494539 3.487433 4.145010 4.583560 20 O 4.145064 3.487614 2.494642 3.756435 5.183970 21 C 4.465493 3.360256 3.360120 4.465442 5.446317 22 H 4.714652 3.532915 3.532595 4.714527 5.712700 23 H 5.463386 4.347881 4.347793 5.463352 6.410112 6 7 8 9 10 6 H 0.000000 7 C 3.853837 0.000000 8 H 4.129948 1.093226 0.000000 9 C 3.298940 1.552009 2.207061 0.000000 10 H 3.316196 2.207040 2.368498 1.093225 0.000000 11 H 2.506035 3.487640 4.176671 2.180089 2.476717 12 H 4.300078 2.180085 2.476730 3.487651 4.176488 13 C 3.324733 2.963565 3.971053 2.523880 3.476552 14 H 4.244549 3.353216 4.419569 2.755307 3.736124 15 H 3.339393 3.961837 4.911785 3.473638 4.310987 16 C 3.876809 2.523826 3.476563 2.963638 3.971000 17 H 4.902524 2.755257 3.736031 3.353342 4.419642 18 H 4.139112 3.473576 4.311013 3.961865 4.911636 19 O 5.183949 1.429713 2.039955 2.367155 3.097429 20 O 4.583519 2.367136 3.097168 1.429653 2.039913 21 C 5.446240 2.313127 3.095288 2.313084 3.095430 22 H 5.712505 2.930792 3.877089 2.930659 3.877078 23 H 6.410060 3.155742 3.707314 3.155729 3.707551 11 12 13 14 15 11 H 0.000000 12 H 4.775033 0.000000 13 C 2.194904 3.498849 0.000000 14 H 2.513098 4.189794 1.094160 0.000000 15 H 2.500650 4.174059 1.094127 1.757829 0.000000 16 C 3.498848 2.194905 1.554824 2.203798 2.198643 17 H 4.189812 2.513093 2.203789 2.353659 2.931784 18 H 4.174007 2.500641 2.198636 2.931824 2.339109 19 O 4.336638 2.802891 3.495754 3.488072 4.570323 20 O 2.802891 4.336835 2.942271 2.602256 3.940363 21 C 3.935413 3.935649 3.281155 2.860605 4.347496 22 H 4.089509 4.090034 2.963342 2.328471 3.930369 23 H 4.810629 4.810803 4.346213 3.819703 5.395367 16 17 18 19 20 16 C 0.000000 17 H 1.094155 0.000000 18 H 1.094126 1.757854 0.000000 19 O 2.941915 2.601836 3.940042 0.000000 20 O 3.496171 3.488614 4.570732 2.293405 0.000000 21 C 3.281272 2.860835 4.347643 1.413074 1.413109 22 H 2.963603 2.328991 3.930699 2.072718 2.072758 23 H 4.346301 3.819882 5.395492 2.050352 2.050307 21 22 23 21 C 0.000000 22 H 1.101058 0.000000 23 H 1.095562 1.793614 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 -2.020093 -0.669173 -0.666205 2 6 0 -0.796130 -1.294960 -0.028054 3 6 0 -0.795975 1.295004 -0.027383 4 6 0 -2.020017 0.669702 -0.665845 5 1 0 -2.825809 -1.278163 -1.069410 6 1 0 -2.825666 1.278995 -1.068724 7 6 0 0.425721 -0.775858 -0.827631 8 1 0 0.398208 -1.183923 -1.841470 9 6 0 0.425778 0.776151 -0.827337 10 1 0 0.397966 1.184575 -1.841021 11 1 0 -0.821256 2.387547 -0.052032 12 1 0 -0.821575 -2.387486 -0.053244 13 6 0 -0.695247 0.777057 1.433919 14 1 0 0.215366 1.176288 1.890629 15 1 0 -1.538349 1.169130 2.010609 16 6 0 -0.695378 -0.777767 1.433526 17 1 0 0.215150 -1.177371 1.890068 18 1 0 -1.538596 -1.169979 2.009948 19 8 0 1.683388 -1.146698 -0.257695 20 8 0 1.683585 1.146707 -0.257672 21 6 0 2.286513 -0.000074 0.306463 22 1 0 2.164182 -0.000089 1.400704 23 1 0 3.353566 -0.000102 0.058163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115353 1.1830329 1.0837635 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 677.1229799732 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -0.000710 -0.000018 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) = -500.584850597 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000028161 -0.001063723 0.000233129 2 6 -0.001107831 0.000593901 -0.000417740 3 6 -0.001096263 -0.000590461 -0.000423199 4 6 -0.000031038 0.001062845 0.000235641 5 1 0.000189112 0.000433395 0.000046540 6 1 0.000189382 -0.000433021 0.000045671 7 6 0.000822778 -0.001282184 0.000987286 8 1 0.000134298 -0.000278957 -0.000622177 9 6 0.000789427 0.001275739 0.000972083 10 1 0.000140244 0.000279529 -0.000623579 11 1 0.000146691 0.000603353 0.000173563 12 1 0.000148108 -0.000603973 0.000172401 13 6 -0.000142427 -0.000267048 -0.000108203 14 1 0.000332235 0.000113938 0.000192691 15 1 -0.000316294 -0.000007389 0.000058397 16 6 -0.000145242 0.000267986 -0.000112087 17 1 0.000332483 -0.000115830 0.000193618 18 1 -0.000314972 0.000006447 0.000060475 19 8 -0.000563802 0.001250266 -0.000664719 20 8 -0.000550271 -0.001255279 -0.000642238 21 6 0.000276278 0.000014442 -0.000589311 22 1 -0.000036604 -0.000000248 0.000823463 23 1 0.000831869 -0.000003728 0.000008296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282184 RMS 0.000561410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835926 RMS 0.000281477 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= -3.48D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5463D-01 Trust test= 1.02D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01280 0.01609 Eigenvalues --- 0.01831 0.01970 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04930 0.04971 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07452 0.07644 0.07760 0.07800 0.08197 Eigenvalues --- 0.08455 0.08762 0.08873 0.10196 0.10268 Eigenvalues --- 0.11830 0.12032 0.12237 0.14990 0.15985 Eigenvalues --- 0.16309 0.19024 0.20781 0.23680 0.24177 Eigenvalues --- 0.25473 0.25789 0.27274 0.27769 0.27810 Eigenvalues --- 0.30075 0.32612 0.32904 0.32939 0.32944 Eigenvalues --- 0.33111 0.33157 0.33254 0.33288 0.33740 Eigenvalues --- 0.34292 0.35728 0.36092 0.36217 0.36754 Eigenvalues --- 0.38163 0.39338 0.51230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63215924D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02874 -0.02874 Iteration 1 RMS(Cart)= 0.00485204 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 -0.00029 -0.00017 -0.00110 -0.00127 2.86273 R2 2.53011 0.00053 0.00012 0.00127 0.00140 2.53150 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R4 2.92859 0.00082 -0.00002 0.00294 0.00291 2.93151 R5 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R6 2.93599 0.00016 0.00013 0.00074 0.00087 2.93686 R7 2.86399 -0.00029 -0.00017 -0.00109 -0.00126 2.86272 R8 2.92866 0.00082 -0.00002 0.00291 0.00288 2.93154 R9 2.06569 0.00060 -0.00002 0.00159 0.00156 2.06725 R10 2.93597 0.00016 0.00013 0.00075 0.00088 2.93684 R11 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R12 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06775 R13 2.93287 0.00083 0.00014 0.00309 0.00323 2.93610 R14 2.70177 -0.00043 -0.00043 -0.00198 -0.00241 2.69936 R15 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R16 2.70165 -0.00041 -0.00042 -0.00191 -0.00234 2.69932 R17 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R18 2.06760 0.00027 -0.00004 0.00062 0.00058 2.06818 R19 2.93819 -0.00005 0.00008 -0.00018 -0.00010 2.93809 R20 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R21 2.06760 0.00027 -0.00004 0.00063 0.00058 2.06818 R22 2.67032 -0.00014 -0.00043 -0.00137 -0.00180 2.66852 R23 2.67039 -0.00016 -0.00044 -0.00140 -0.00184 2.66855 R24 2.08070 0.00082 0.00021 0.00281 0.00302 2.08371 R25 2.07031 0.00081 0.00012 0.00256 0.00268 2.07300 A1 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A2 2.12144 0.00023 0.00024 0.00221 0.00245 2.12389 A3 2.16535 -0.00029 -0.00031 -0.00257 -0.00288 2.16247 A4 1.85581 0.00005 -0.00014 0.00010 -0.00004 1.85578 A5 1.96512 0.00014 0.00009 0.00200 0.00208 1.96720 A6 1.88707 -0.00026 0.00002 -0.00168 -0.00166 1.88541 A7 1.91904 -0.00010 0.00004 -0.00030 -0.00026 1.91878 A8 1.89941 0.00021 -0.00002 0.00139 0.00137 1.90078 A9 1.93467 -0.00004 0.00000 -0.00145 -0.00144 1.93323 A10 1.85576 0.00005 -0.00014 0.00013 -0.00001 1.85575 A11 1.96513 0.00014 0.00009 0.00199 0.00208 1.96721 A12 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A13 1.91900 -0.00010 0.00004 -0.00028 -0.00024 1.91876 A14 1.89945 0.00021 -0.00002 0.00137 0.00135 1.90080 A15 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A16 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A17 2.16535 -0.00029 -0.00031 -0.00257 -0.00288 2.16247 A18 2.12145 0.00023 0.00024 0.00221 0.00245 2.12390 A19 1.91092 -0.00011 -0.00005 -0.00091 -0.00096 1.90996 A20 1.91229 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A21 1.98339 0.00070 -0.00009 0.00579 0.00570 1.98909 A22 1.95352 0.00017 -0.00019 -0.00121 -0.00140 1.95212 A23 1.87026 -0.00020 0.00037 -0.00147 -0.00110 1.86916 A24 1.83307 -0.00040 -0.00008 -0.00170 -0.00178 1.83129 A25 1.91225 -0.00015 0.00004 -0.00048 -0.00044 1.91181 A26 1.91079 -0.00011 -0.00005 -0.00085 -0.00090 1.90990 A27 1.98355 0.00070 -0.00010 0.00572 0.00562 1.98917 A28 1.95349 0.00017 -0.00019 -0.00118 -0.00137 1.95212 A29 1.83309 -0.00041 -0.00008 -0.00173 -0.00181 1.83129 A30 1.87027 -0.00019 0.00037 -0.00149 -0.00112 1.86915 A31 1.90172 0.00002 -0.00013 0.00079 0.00066 1.90238 A32 1.90321 -0.00006 0.00013 -0.00098 -0.00085 1.90236 A33 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A34 1.86560 0.00006 0.00014 0.00104 0.00118 1.86678 A35 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94468 A36 1.93736 -0.00005 -0.00005 -0.00152 -0.00157 1.93579 A37 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A38 1.90172 0.00002 -0.00013 0.00079 0.00066 1.90237 A39 1.90319 -0.00006 0.00013 -0.00097 -0.00084 1.90235 A40 1.94447 -0.00007 -0.00012 0.00032 0.00021 1.94468 A41 1.93735 -0.00005 -0.00005 -0.00151 -0.00156 1.93579 A42 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A43 1.90089 0.00084 -0.00006 0.00365 0.00360 1.90449 A44 1.90087 0.00083 -0.00006 0.00367 0.00362 1.90449 A45 1.89338 -0.00081 0.00014 -0.00296 -0.00282 1.89056 A46 1.92766 0.00015 0.00017 0.00035 0.00052 1.92818 A47 1.90203 0.00033 0.00020 0.00255 0.00275 1.90478 A48 1.92767 0.00015 0.00017 0.00035 0.00053 1.92820 A49 1.90192 0.00033 0.00020 0.00261 0.00281 1.90473 A50 1.91076 -0.00014 -0.00087 -0.00282 -0.00369 1.90707 D1 -1.02878 -0.00011 -0.00001 -0.00030 -0.00032 -1.02909 D2 -3.13135 -0.00011 -0.00002 -0.00117 -0.00119 -3.13254 D3 1.00849 0.00004 -0.00010 0.00054 0.00044 1.00893 D4 2.12920 -0.00009 0.00016 -0.00148 -0.00132 2.12788 D5 0.02663 -0.00008 0.00015 -0.00235 -0.00220 0.02443 D6 -2.11672 0.00007 0.00007 -0.00064 -0.00057 -2.11729 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -3.12474 0.00002 0.00017 -0.00127 -0.00111 -3.12585 D9 3.12476 -0.00002 -0.00017 0.00124 0.00107 3.12583 D10 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D11 -1.17297 -0.00005 0.00023 0.00224 0.00248 -1.17049 D12 0.97563 -0.00001 -0.00001 -0.00018 -0.00020 0.97543 D13 3.01986 -0.00018 -0.00014 0.00095 0.00081 3.02067 D14 0.95910 0.00010 0.00028 0.00454 0.00482 0.96392 D15 3.10770 0.00013 0.00003 0.00212 0.00215 3.10985 D16 -1.13126 -0.00004 -0.00010 0.00325 0.00316 -1.12810 D17 3.08122 0.00012 0.00030 0.00346 0.00375 3.08498 D18 -1.05336 0.00015 0.00005 0.00103 0.00108 -1.05228 D19 0.99086 -0.00002 -0.00008 0.00217 0.00209 0.99295 D20 -0.95672 -0.00004 0.00012 -0.00039 -0.00027 -0.95699 D21 -3.08700 -0.00004 0.00033 -0.00152 -0.00119 -3.08819 D22 1.16572 -0.00009 0.00016 -0.00263 -0.00247 1.16325 D23 1.05211 0.00000 -0.00005 -0.00043 -0.00049 1.05163 D24 -1.07817 0.00000 0.00016 -0.00156 -0.00140 -1.07957 D25 -3.10863 -0.00005 -0.00001 -0.00268 -0.00269 -3.11132 D26 -3.11851 -0.00002 -0.00001 -0.00081 -0.00082 -3.11933 D27 1.03440 -0.00001 0.00020 -0.00193 -0.00174 1.03266 D28 -0.99607 -0.00006 0.00003 -0.00305 -0.00302 -0.99909 D29 1.02879 0.00011 0.00001 0.00030 0.00032 1.02910 D30 -2.12917 0.00009 -0.00015 0.00148 0.00132 -2.12785 D31 3.13129 0.00011 0.00002 0.00120 0.00122 3.13251 D32 -0.02667 0.00008 -0.00015 0.00237 0.00223 -0.02444 D33 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D34 2.11672 -0.00007 -0.00007 0.00065 0.00058 2.11730 D35 -0.97582 0.00001 0.00002 0.00029 0.00031 -0.97550 D36 1.17265 0.00005 -0.00022 -0.00205 -0.00227 1.17038 D37 -3.02015 0.00018 0.00015 -0.00078 -0.00063 -3.02078 D38 -3.10785 -0.00013 -0.00003 -0.00203 -0.00205 -3.10990 D39 -0.95939 -0.00009 -0.00027 -0.00437 -0.00463 -0.96402 D40 1.13100 0.00004 0.00010 -0.00310 -0.00299 1.12801 D41 1.05319 -0.00015 -0.00004 -0.00093 -0.00098 1.05222 D42 -3.08153 -0.00011 -0.00029 -0.00327 -0.00356 -3.08509 D43 -0.99114 0.00002 0.00009 -0.00200 -0.00192 -0.99306 D44 3.08695 0.00004 -0.00032 0.00156 0.00123 3.08819 D45 -1.16581 0.00009 -0.00015 0.00269 0.00254 -1.16327 D46 0.95666 0.00004 -0.00011 0.00044 0.00032 0.95698 D47 1.07815 0.00000 -0.00016 0.00159 0.00143 1.07958 D48 3.10858 0.00005 0.00001 0.00272 0.00273 3.11131 D49 -1.05214 0.00000 0.00005 0.00047 0.00052 -1.05162 D50 -1.03440 0.00001 -0.00020 0.00196 0.00176 -1.03264 D51 0.99602 0.00006 -0.00003 0.00309 0.00307 0.99909 D52 3.11849 0.00002 0.00001 0.00084 0.00085 3.11934 D53 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D54 -2.12288 0.00013 0.00016 0.00212 0.00227 -2.12061 D55 2.13684 0.00052 -0.00015 0.00546 0.00531 2.14216 D56 2.12333 -0.00013 -0.00017 -0.00237 -0.00254 2.12078 D57 0.00033 0.00000 -0.00001 -0.00018 -0.00019 0.00013 D58 -2.02314 0.00038 -0.00031 0.00316 0.00285 -2.02029 D59 -2.13641 -0.00052 0.00013 -0.00570 -0.00557 -2.14198 D60 2.02377 -0.00039 0.00029 -0.00351 -0.00322 2.02055 D61 0.00031 0.00000 -0.00001 -0.00017 -0.00017 0.00013 D62 -1.89048 0.00006 0.00024 -0.00252 -0.00228 -1.89276 D63 2.27942 -0.00011 0.00010 -0.00396 -0.00386 2.27556 D64 0.19933 0.00000 0.00018 -0.00101 -0.00083 0.19849 D65 1.89005 -0.00006 -0.00023 0.00275 0.00253 1.89257 D66 -0.19982 0.00000 -0.00017 0.00128 0.00111 -0.19871 D67 -2.27990 0.00011 -0.00009 0.00422 0.00413 -2.27577 D68 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D69 2.10448 0.00005 -0.00022 0.00140 0.00118 2.10566 D70 -2.10168 0.00005 -0.00016 0.00190 0.00174 -2.09994 D71 -2.10440 -0.00005 0.00022 -0.00147 -0.00125 -2.10566 D72 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D73 2.07705 0.00000 0.00007 0.00046 0.00052 2.07758 D74 2.10181 -0.00005 0.00015 -0.00199 -0.00183 2.09998 D75 -2.07693 0.00000 -0.00007 -0.00055 -0.00062 -2.07755 D76 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00003 D77 -0.33371 0.00015 -0.00034 0.00246 0.00212 -0.33160 D78 1.78129 -0.00009 0.00006 0.00123 0.00129 1.78258 D79 -2.40225 0.00004 -0.00078 -0.00042 -0.00119 -2.40345 D80 0.33392 -0.00016 0.00034 -0.00258 -0.00224 0.33169 D81 -1.78107 0.00009 -0.00007 -0.00134 -0.00141 -1.78247 D82 2.40253 -0.00004 0.00077 0.00027 0.00104 2.40357 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027978 0.001800 NO RMS Displacement 0.004849 0.001200 NO Predicted change in Energy=-3.109415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.459645 0.914478 -0.006957 2 6 0 -2.238060 0.288083 0.633552 3 6 0 -2.237804 2.879454 0.635149 4 6 0 -3.459513 2.254092 -0.006129 5 1 0 -4.265169 0.308525 -0.413828 6 1 0 -4.264911 2.860704 -0.412268 7 6 0 -1.012885 0.807274 -0.163867 8 1 0 -1.040577 0.400670 -1.179345 9 6 0 -1.012743 2.360992 -0.162951 10 1 0 -1.040493 2.768798 -1.177945 11 1 0 -2.261998 3.972897 0.612730 12 1 0 -2.262488 -0.805327 0.609805 13 6 0 -2.142966 2.360248 2.096891 14 1 0 -1.234429 2.759675 2.558683 15 1 0 -2.990155 2.750639 2.669303 16 6 0 -2.143125 0.805480 2.095938 17 1 0 -1.234670 0.405306 2.557240 18 1 0 -2.990410 0.414564 2.667848 19 8 0 0.246022 0.438926 0.401739 20 8 0 0.246285 2.728440 0.402914 21 6 0 0.853190 1.583317 0.963706 22 1 0 0.736544 1.582754 2.060172 23 1 0 1.921213 1.583352 0.713314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514891 0.000000 3 C 2.401317 2.591372 0.000000 4 C 1.339614 2.401319 1.514889 0.000000 5 H 1.087010 2.281796 3.438057 2.144885 0.000000 6 H 2.144883 3.438058 2.281797 1.087010 2.552179 7 C 2.454129 1.551287 2.536293 2.846778 3.299784 8 H 2.736857 2.175601 3.296985 3.265403 3.315494 9 C 2.846764 2.536291 1.551303 2.454119 3.854067 10 H 3.265274 3.296913 2.175571 2.736737 4.127390 11 H 3.342499 3.684951 1.093941 2.184335 4.300481 12 H 2.184333 1.093941 3.684951 3.342498 2.509825 13 C 2.872294 2.538557 1.554110 2.483397 3.875180 14 H 3.865080 3.289707 2.172807 3.432911 4.901973 15 H 3.279371 3.282394 2.172649 2.761303 4.134643 16 C 2.483400 1.554119 2.538550 2.872289 3.323998 17 H 3.432911 2.172811 3.289698 3.865074 4.245060 18 H 2.761282 2.172645 3.282371 3.279341 3.336613 19 O 3.758344 2.499431 3.489992 4.146344 4.586174 20 O 4.146368 3.490058 2.499487 3.758358 5.184233 21 C 4.471026 3.367856 3.367812 4.471009 5.451631 22 H 4.725211 3.543965 3.543849 4.725166 5.723763 23 H 5.469901 4.357021 4.356996 5.469890 6.416148 6 7 8 9 10 6 H 0.000000 7 C 3.854081 0.000000 8 H 4.127530 1.094207 0.000000 9 C 3.299767 1.553717 2.208323 0.000000 10 H 3.315355 2.208323 2.368129 1.094206 0.000000 11 H 2.509831 3.490638 4.179020 2.181870 2.479605 12 H 4.300478 2.181871 2.479628 3.490643 4.178959 13 C 3.324001 2.966452 3.973529 2.526716 3.479498 14 H 4.245065 3.357563 4.424402 2.759599 3.741668 15 H 3.336644 3.963977 4.912769 3.476154 4.313099 16 C 3.875180 2.526691 3.479506 2.966473 3.973503 17 H 4.901970 2.759564 3.741626 3.357588 4.424410 18 H 4.134618 3.476124 4.313112 3.963985 4.912710 19 O 5.184219 1.428439 2.038781 2.365946 3.094968 20 O 4.586164 2.365931 3.094845 1.428416 2.038759 21 C 5.451602 2.314281 3.094781 2.314268 3.094845 22 H 5.723693 2.933978 3.879427 2.933929 3.879428 23 H 6.416127 3.159221 3.708516 3.159219 3.708618 11 12 13 14 15 11 H 0.000000 12 H 4.778226 0.000000 13 C 2.194890 3.499511 0.000000 14 H 2.512876 4.190975 1.094638 0.000000 15 H 2.500724 4.173240 1.094436 1.759231 0.000000 16 C 3.499510 2.194889 1.554769 2.204255 2.197693 17 H 4.190970 2.512876 2.204250 2.354369 2.931701 18 H 4.173228 2.500709 2.197690 2.931711 2.336076 19 O 4.338621 2.807861 3.503181 3.497144 4.578068 20 O 2.807878 4.338693 2.951888 2.615498 3.951146 21 C 3.941785 3.941867 3.296161 2.878527 4.363829 22 H 4.098674 4.098865 2.982855 2.349125 3.952630 23 H 4.818641 4.818699 4.362958 3.840208 5.413870 16 17 18 19 20 16 C 0.000000 17 H 1.094636 0.000000 18 H 1.094435 1.759244 0.000000 19 O 2.951727 2.615294 3.950991 0.000000 20 O 3.503339 3.497328 4.578225 2.289514 0.000000 21 C 3.296192 2.878580 4.363868 1.412122 1.412135 22 H 2.982939 2.349286 3.952736 2.073488 2.073513 23 H 4.362978 3.840242 5.413900 2.052572 2.052550 21 22 23 21 C 0.000000 22 H 1.102654 0.000000 23 H 1.096982 1.793730 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 -2.017694 -0.669706 -0.672372 2 6 0 -0.797522 -1.295678 -0.028762 3 6 0 -0.797474 1.295694 -0.028486 4 6 0 -2.017669 0.669908 -0.672228 5 1 0 -2.822241 -1.275931 -1.080769 6 1 0 -2.822187 1.276248 -1.080510 7 6 0 0.429425 -0.776795 -0.823653 8 1 0 0.404080 -1.183919 -1.838983 9 6 0 0.429443 0.776923 -0.823529 10 1 0 0.403974 1.184210 -1.838790 11 1 0 -0.821703 2.389124 -0.051519 12 1 0 -0.821810 -2.389102 -0.052007 13 6 0 -0.705926 0.777241 1.433733 14 1 0 0.201525 1.176975 1.897390 15 1 0 -1.554448 1.167856 2.004013 16 6 0 -0.705960 -0.777528 1.433572 17 1 0 0.201472 -1.177393 1.897147 18 1 0 -1.554516 -1.168219 2.003750 19 8 0 1.687069 -1.144754 -0.254991 20 8 0 1.687150 1.144760 -0.254984 21 6 0 2.292865 -0.000028 0.307773 22 1 0 2.173721 -0.000042 1.403972 23 1 0 3.361456 -0.000036 0.059816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115879 1.1797090 1.0812357 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 676.7340255964 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000063 0.001516 -0.000013 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) = -500.584876191 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000078132 0.000006793 0.000006474 2 6 -0.000165960 0.000130023 -0.000055729 3 6 -0.000159540 -0.000128329 -0.000059340 4 6 0.000077047 -0.000007104 0.000005995 5 1 0.000060702 0.000054478 0.000021737 6 1 0.000060575 -0.000054270 0.000022452 7 6 0.000179231 -0.000360533 0.000058140 8 1 -0.000001892 -0.000108676 -0.000044321 9 6 0.000166538 0.000357721 0.000052815 10 1 0.000000580 0.000107389 -0.000045125 11 1 0.000027248 0.000068840 0.000038537 12 1 0.000028259 -0.000068979 0.000037750 13 6 0.000081910 -0.000175840 -0.000139220 14 1 0.000135495 0.000008657 0.000078987 15 1 -0.000028165 0.000071782 0.000014508 16 6 0.000080124 0.000176437 -0.000142406 17 1 0.000135316 -0.000009882 0.000079844 18 1 -0.000027447 -0.000072307 0.000015745 19 8 -0.000262324 -0.000252782 -0.000147104 20 8 -0.000257091 0.000251899 -0.000135464 21 6 0.000054107 0.000005270 0.000592337 22 1 -0.000146683 0.000000926 0.000009236 23 1 -0.000116161 -0.000001513 -0.000265848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592337 RMS 0.000143621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327648 RMS 0.000089308 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= -2.56D-05 DEPred=-3.11D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6543D-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 0.01123 0.01284 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04926 0.04932 Eigenvalues --- 0.05187 0.05198 0.05732 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07815 0.08122 Eigenvalues --- 0.08173 0.08871 0.09507 0.10261 0.10295 Eigenvalues --- 0.11818 0.11997 0.12223 0.14588 0.15987 Eigenvalues --- 0.16330 0.19028 0.21027 0.23974 0.24190 Eigenvalues --- 0.25489 0.25792 0.27743 0.27812 0.28341 Eigenvalues --- 0.30266 0.32537 0.32904 0.32942 0.32948 Eigenvalues --- 0.33052 0.33149 0.33157 0.33288 0.33477 Eigenvalues --- 0.33876 0.35268 0.36084 0.36217 0.36237 Eigenvalues --- 0.38279 0.39341 0.51066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83111075D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84380 0.16919 -0.01299 Iteration 1 RMS(Cart)= 0.00205553 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93124 R5 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00008 -0.00003 -0.00010 2.93675 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R8 2.93154 -0.00022 -0.00046 0.00018 -0.00028 2.93126 R9 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R10 2.93684 -0.00003 -0.00008 -0.00002 -0.00010 2.93675 R11 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R12 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R13 2.93610 0.00033 -0.00044 0.00218 0.00173 2.93783 R14 2.69936 -0.00031 0.00018 -0.00080 -0.00062 2.69874 R15 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R16 2.69932 -0.00031 0.00017 -0.00077 -0.00060 2.69872 R17 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00005 -0.00011 0.00028 0.00017 2.06835 R19 2.93809 -0.00010 0.00005 -0.00035 -0.00030 2.93779 R20 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66852 0.00023 0.00009 0.00035 0.00043 2.66896 R23 2.66855 0.00022 0.00009 0.00033 0.00042 2.66897 R24 2.08371 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.07300 -0.00005 -0.00036 0.00035 -0.00001 2.07299 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12389 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A5 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88541 0.00005 0.00027 0.00040 0.00067 1.88608 A7 1.91878 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90078 -0.00012 -0.00022 -0.00088 -0.00111 1.89967 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85575 0.00003 -0.00006 0.00050 0.00044 1.85619 A11 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A12 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A13 1.91876 0.00000 0.00006 -0.00015 -0.00009 1.91866 A14 1.90080 -0.00012 -0.00022 -0.00090 -0.00112 1.89969 A15 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93286 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A19 1.90996 0.00006 0.00013 0.00024 0.00037 1.91033 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A21 1.98909 -0.00018 -0.00093 -0.00028 -0.00122 1.98787 A22 1.95212 0.00000 0.00013 0.00083 0.00096 1.95308 A23 1.86916 0.00005 0.00034 -0.00001 0.00033 1.86948 A24 1.83129 0.00009 0.00024 -0.00040 -0.00016 1.83113 A25 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A26 1.90990 0.00006 0.00012 0.00028 0.00040 1.91030 A27 1.98917 -0.00018 -0.00092 -0.00033 -0.00125 1.98791 A28 1.95212 0.00000 0.00013 0.00083 0.00096 1.95308 A29 1.83129 0.00009 0.00025 -0.00040 -0.00016 1.83113 A30 1.86915 0.00005 0.00034 -0.00002 0.00033 1.86948 A31 1.90238 0.00002 -0.00016 0.00038 0.00021 1.90259 A32 1.90236 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86675 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94435 A36 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A37 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A38 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A39 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90203 A40 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A41 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A42 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A43 1.90449 -0.00019 -0.00059 0.00035 -0.00024 1.90425 A44 1.90449 -0.00019 -0.00059 0.00036 -0.00023 1.90425 A45 1.89056 0.00017 0.00050 -0.00056 -0.00006 1.89050 A46 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A47 1.90478 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A48 1.92820 -0.00003 0.00000 0.00035 0.00034 1.92854 A49 1.90473 -0.00016 -0.00035 -0.00082 -0.00117 1.90356 A50 1.90707 0.00022 0.00018 0.00148 0.00167 1.90873 D1 -1.02909 0.00001 0.00004 0.00000 0.00005 -1.02904 D2 -3.13254 -0.00003 0.00018 -0.00056 -0.00038 -3.13293 D3 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D4 2.12788 0.00003 0.00028 -0.00051 -0.00023 2.12765 D5 0.02443 -0.00001 0.00041 -0.00107 -0.00066 0.02377 D6 -2.11729 -0.00006 0.00012 -0.00108 -0.00096 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -3.12585 0.00003 0.00025 -0.00052 -0.00028 -3.12612 D9 3.12583 -0.00003 -0.00024 0.00053 0.00029 3.12612 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 -1.17049 -0.00006 -0.00028 -0.00123 -0.00151 -1.17201 D12 0.97543 -0.00003 0.00003 -0.00028 -0.00025 0.97518 D13 3.02067 -0.00005 -0.00019 -0.00120 -0.00139 3.01928 D14 0.96392 0.00000 -0.00063 -0.00011 -0.00074 0.96319 D15 3.10985 0.00003 -0.00032 0.00084 0.00052 3.11037 D16 -1.12810 0.00001 -0.00054 -0.00008 -0.00062 -1.12872 D17 3.08498 -0.00008 -0.00045 -0.00152 -0.00197 3.08300 D18 -1.05228 -0.00005 -0.00015 -0.00057 -0.00071 -1.05299 D19 0.99295 -0.00006 -0.00036 -0.00149 -0.00185 0.99110 D20 -0.95699 0.00008 0.00010 0.00055 0.00064 -0.95635 D21 -3.08819 0.00005 0.00033 0.00054 0.00087 -3.08732 D22 1.16325 0.00006 0.00046 0.00052 0.00098 1.16423 D23 1.05163 0.00008 0.00005 0.00088 0.00093 1.05256 D24 -1.07957 0.00006 0.00029 0.00087 0.00116 -1.07841 D25 -3.11132 0.00006 0.00042 0.00085 0.00127 -3.11005 D26 -3.11933 0.00000 0.00012 -0.00027 -0.00015 -3.11948 D27 1.03266 -0.00002 0.00036 -0.00028 0.00008 1.03274 D28 -0.99909 -0.00001 0.00049 -0.00030 0.00019 -0.99890 D29 1.02910 -0.00001 -0.00004 -0.00001 -0.00006 1.02905 D30 -2.12785 -0.00003 -0.00028 0.00049 0.00022 -2.12764 D31 3.13251 0.00003 -0.00018 0.00058 0.00039 3.13291 D32 -0.02444 0.00001 -0.00041 0.00108 0.00066 -0.02377 D33 -1.00893 0.00009 0.00011 0.00057 0.00068 -1.00825 D34 2.11730 0.00006 -0.00012 0.00108 0.00096 2.11825 D35 -0.97550 0.00003 -0.00004 0.00031 0.00027 -0.97523 D36 1.17038 0.00006 0.00025 0.00131 0.00156 1.17194 D37 -3.02078 0.00005 0.00017 0.00127 0.00143 -3.01934 D38 -3.10990 -0.00003 0.00031 -0.00081 -0.00051 -3.11041 D39 -0.96402 0.00000 0.00060 0.00018 0.00078 -0.96324 D40 1.12801 -0.00001 0.00051 0.00014 0.00065 1.12866 D41 1.05222 0.00005 0.00013 0.00060 0.00073 1.05295 D42 -3.08509 0.00008 0.00043 0.00159 0.00202 -3.08307 D43 -0.99306 0.00006 0.00034 0.00155 0.00189 -0.99116 D44 3.08819 -0.00005 -0.00034 -0.00054 -0.00088 3.08731 D45 -1.16327 -0.00006 -0.00047 -0.00051 -0.00098 -1.16424 D46 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D47 1.07958 -0.00006 -0.00029 -0.00088 -0.00117 1.07841 D48 3.11131 -0.00006 -0.00042 -0.00085 -0.00127 3.11004 D49 -1.05162 -0.00008 -0.00006 -0.00089 -0.00094 -1.05257 D50 -1.03264 0.00002 -0.00036 0.00027 -0.00009 -1.03274 D51 0.99909 0.00001 -0.00049 0.00030 -0.00019 0.99890 D52 3.11934 0.00000 -0.00013 0.00026 0.00014 3.11948 D53 0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00003 D54 -2.12061 -0.00006 -0.00028 -0.00069 -0.00098 -2.12158 D55 2.14216 -0.00017 -0.00090 -0.00085 -0.00174 2.14042 D56 2.12078 0.00006 0.00032 0.00058 0.00091 2.12169 D57 0.00013 0.00000 0.00003 -0.00008 -0.00006 0.00008 D58 -2.02029 -0.00011 -0.00059 -0.00024 -0.00082 -2.02111 D59 -2.14198 0.00017 0.00093 0.00074 0.00167 -2.14031 D60 2.02055 0.00011 0.00064 0.00008 0.00071 2.02126 D61 0.00013 0.00000 0.00002 -0.00008 -0.00006 0.00008 D62 -1.89276 0.00010 0.00046 0.00199 0.00245 -1.89031 D63 2.27556 0.00010 0.00065 0.00187 0.00252 2.27807 D64 0.19849 0.00003 0.00021 0.00113 0.00134 0.19983 D65 1.89257 -0.00010 -0.00050 -0.00187 -0.00237 1.89020 D66 -0.19871 -0.00003 -0.00025 -0.00100 -0.00125 -0.19995 D67 -2.27577 -0.00010 -0.00069 -0.00174 -0.00243 -2.27820 D68 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D69 2.10566 0.00004 -0.00029 0.00039 0.00011 2.10577 D70 -2.09994 0.00004 -0.00034 0.00044 0.00009 -2.09985 D71 -2.10566 -0.00004 0.00030 -0.00040 -0.00010 -2.10576 D72 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D73 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D74 2.09998 -0.00004 0.00036 -0.00046 -0.00010 2.09988 D75 -2.07755 0.00001 0.00006 -0.00006 0.00000 -2.07755 D76 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D77 -0.33160 -0.00008 -0.00049 -0.00175 -0.00223 -0.33383 D78 1.78258 -0.00003 -0.00017 -0.00146 -0.00163 1.78095 D79 -2.40345 0.00011 -0.00016 0.00005 -0.00012 -2.40356 D80 0.33169 0.00008 0.00050 0.00169 0.00219 0.33388 D81 -1.78247 0.00003 0.00019 0.00140 0.00159 -1.78089 D82 2.40357 -0.00012 0.00019 -0.00012 0.00006 2.40363 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012448 0.001800 NO RMS Displacement 0.002056 0.001200 NO Predicted change in Energy=-3.880044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460023 0.914519 -0.006757 2 6 0 -2.238222 0.288056 0.632761 3 6 0 -2.237971 2.879484 0.634344 4 6 0 -3.459895 2.254041 -0.005935 5 1 0 -4.265752 0.308852 -0.413303 6 1 0 -4.265505 2.860359 -0.411745 7 6 0 -1.013258 0.806819 -0.164991 8 1 0 -1.040282 0.399186 -1.180245 9 6 0 -1.013117 2.361454 -0.164068 10 1 0 -1.040144 2.770299 -1.178836 11 1 0 -2.262039 3.973072 0.612462 12 1 0 -2.262509 -0.805500 0.609554 13 6 0 -2.140613 2.360176 2.095829 14 1 0 -1.231015 2.759346 2.556303 15 1 0 -2.986815 2.750998 2.669575 16 6 0 -2.140771 0.805565 2.094883 17 1 0 -1.231257 0.405652 2.554873 18 1 0 -2.987062 0.414219 2.668138 19 8 0 0.244612 0.438768 0.402293 20 8 0 0.244851 2.728603 0.403551 21 6 0 0.849853 1.583309 0.966605 22 1 0 0.729957 1.582712 2.062813 23 1 0 1.918193 1.583350 0.717592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591428 0.000000 4 C 1.339522 2.401148 1.514673 0.000000 5 H 1.086881 2.281570 3.437675 2.144555 0.000000 6 H 2.144554 3.437675 2.281570 1.086881 2.551508 7 C 2.454241 1.551147 2.536690 2.847065 3.299750 8 H 2.738209 2.175868 3.298343 3.267111 3.316627 9 C 2.847055 2.536690 1.551156 2.454234 3.854209 10 H 3.267033 3.298303 2.175852 2.738141 4.129081 11 H 3.342656 3.685149 1.094072 2.184570 4.300416 12 H 2.184570 1.094072 3.685149 3.342656 2.510179 13 C 2.872566 2.538460 1.554059 2.483784 3.875551 14 H 3.865377 3.289643 2.173091 3.433410 4.902358 15 H 3.280143 3.282543 2.172428 2.762088 4.135686 16 C 2.483785 1.554064 2.538457 2.872561 3.324645 17 H 3.433408 2.173091 3.289643 3.865373 4.245892 18 H 2.762075 2.172428 3.282528 3.280120 3.337878 19 O 3.757391 2.498058 3.489149 4.145508 4.585353 20 O 4.145522 3.489191 2.498086 3.757397 5.183434 21 C 4.468752 3.365314 3.365282 4.468740 5.449569 22 H 4.720756 3.539953 3.539878 4.720727 5.719351 23 H 5.467835 4.354396 4.354376 5.467828 6.414393 6 7 8 9 10 6 H 0.000000 7 C 3.854221 0.000000 8 H 4.129168 1.094366 0.000000 9 C 3.299739 1.554635 2.209944 0.000000 10 H 3.316548 2.209945 2.371113 1.094366 0.000000 11 H 2.510181 3.491281 4.180808 2.181770 2.479605 12 H 4.300415 2.181770 2.479615 3.491285 4.180771 13 C 3.324647 2.965662 3.973522 2.525547 3.478888 14 H 4.245897 3.356370 4.423633 2.757937 3.740029 15 H 3.337895 3.963524 4.913362 3.475164 4.312791 16 C 3.875546 2.525533 3.478892 2.965680 3.973512 17 H 4.902354 2.757919 3.740003 3.356395 4.423648 18 H 4.135662 3.475149 4.312799 3.963531 4.913330 19 O 5.183427 1.428114 2.038859 2.366298 3.096223 20 O 4.585344 2.366291 3.096153 1.428101 2.038848 21 C 5.449550 2.314007 3.095759 2.313998 3.095795 22 H 5.719306 2.933243 3.879679 2.933214 3.879679 23 H 6.414380 3.158379 3.708990 3.158377 3.709048 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512899 4.190696 1.094870 0.000000 15 H 2.500096 4.173366 1.094524 1.759469 0.000000 16 C 3.499340 2.194664 1.554611 2.204047 2.197901 17 H 4.190699 2.512893 2.204045 2.353694 2.931857 18 H 4.173356 2.500092 2.197900 2.931865 2.336780 19 O 4.338061 2.806566 3.499882 3.493181 4.574833 20 O 2.806571 4.338107 2.947877 2.610262 3.947028 21 C 3.939575 3.939630 3.289613 2.870577 4.357020 22 H 4.095043 4.095164 2.974174 2.339532 3.943025 23 H 4.816239 4.816279 4.356248 3.831623 5.406731 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759476 0.000000 19 O 2.947788 2.610151 3.946945 0.000000 20 O 3.499982 3.493306 4.574931 2.289835 0.000000 21 C 3.289640 2.870625 4.357053 1.412352 1.412358 22 H 2.974234 2.339648 3.943099 2.074004 2.074017 23 H 4.356268 3.831659 5.406758 2.051914 2.051901 21 22 23 21 C 0.000000 22 H 1.102745 0.000000 23 H 1.096977 1.794861 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 -2.018628 -0.669697 -0.669597 2 6 0 -0.797443 -1.295709 -0.028461 3 6 0 -0.797408 1.295719 -0.028294 4 6 0 -2.018611 0.669825 -0.669507 5 1 0 -2.823882 -1.275654 -1.076652 6 1 0 -2.823846 1.275854 -1.076489 7 6 0 0.428310 -0.777280 -0.825216 8 1 0 0.402380 -1.185471 -1.840275 9 6 0 0.428322 0.777355 -0.825144 10 1 0 0.402321 1.185642 -1.840162 11 1 0 -0.821543 2.389294 -0.050799 12 1 0 -0.821616 -2.389279 -0.051095 13 6 0 -0.701533 0.777219 1.433576 14 1 0 0.207551 1.176715 1.894781 15 1 0 -1.548366 1.168284 2.006224 16 6 0 -0.701562 -0.777393 1.433479 17 1 0 0.207504 -1.176979 1.894637 18 1 0 -1.548419 -1.168496 2.006064 19 8 0 1.685618 -1.144917 -0.256418 20 8 0 1.685666 1.144919 -0.256412 21 6 0 2.290174 -0.000017 0.307900 22 1 0 2.169134 -0.000025 1.403982 23 1 0 3.358774 -0.000024 0.060002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114825 1.1809907 1.0821880 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 676.8654313519 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000591 -0.000002 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) = -500.584880009 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000069869 -0.000046969 0.000038748 2 6 -0.000072662 0.000033185 -0.000026614 3 6 -0.000069538 -0.000032230 -0.000028776 4 6 0.000069385 0.000046818 0.000038356 5 1 0.000000547 -0.000008485 -0.000004629 6 1 0.000000520 0.000008585 -0.000004318 7 6 0.000057935 -0.000089534 -0.000019205 8 1 0.000018666 0.000013958 0.000026869 9 6 0.000050985 0.000088410 -0.000021887 10 1 0.000019965 -0.000014884 0.000026585 11 1 -0.000000020 -0.000013193 0.000004067 12 1 0.000000415 0.000013115 0.000003621 13 6 -0.000002186 -0.000060058 0.000023527 14 1 -0.000043087 0.000008406 -0.000010333 15 1 0.000010050 0.000010680 0.000019987 16 6 -0.000002729 0.000060034 0.000021374 17 1 -0.000042928 -0.000008737 -0.000009721 18 1 0.000010283 -0.000010898 0.000020514 19 8 -0.000076968 -0.000088239 -0.000082882 20 8 -0.000074260 0.000087969 -0.000077013 21 6 0.000227020 0.000002540 0.000203893 22 1 -0.000058713 0.000000424 -0.000115089 23 1 -0.000092547 -0.000000895 -0.000027074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227020 RMS 0.000057617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108813 RMS 0.000024617 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= -3.82D-06 DEPred=-3.88D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2501D-02 Trust test= 9.84D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01119 0.01268 0.01610 Eigenvalues --- 0.01828 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05182 0.05196 0.05824 0.06550 0.06910 Eigenvalues --- 0.07443 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08778 0.08867 0.09271 0.10261 0.10342 Eigenvalues --- 0.11814 0.11993 0.12223 0.14580 0.15988 Eigenvalues --- 0.16321 0.19028 0.20652 0.23356 0.24187 Eigenvalues --- 0.25469 0.25791 0.27737 0.27813 0.28803 Eigenvalues --- 0.29796 0.32403 0.32904 0.32936 0.32944 Eigenvalues --- 0.33154 0.33157 0.33288 0.33356 0.33847 Eigenvalues --- 0.34715 0.35298 0.36079 0.36217 0.36684 Eigenvalues --- 0.37002 0.39338 0.51067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.96946957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01238 -0.01278 -0.00748 0.00788 Iteration 1 RMS(Cart)= 0.00020849 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93124 0.00005 0.00000 0.00016 0.00016 2.93140 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93126 0.00004 0.00000 0.00015 0.00015 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R13 2.93783 0.00007 -0.00002 0.00034 0.00033 2.93816 R14 2.69874 -0.00005 0.00011 -0.00029 -0.00018 2.69857 R15 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R16 2.69872 -0.00005 0.00011 -0.00027 -0.00016 2.69856 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00002 -0.00017 -0.00019 2.93760 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00012 0.00019 0.00031 2.66927 R23 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R24 2.08389 -0.00011 -0.00006 -0.00026 -0.00032 2.08357 R25 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07273 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85613 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89967 0.00004 -0.00001 0.00024 0.00024 1.89991 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A10 1.85619 0.00000 0.00004 -0.00011 -0.00007 1.85613 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88606 A13 1.91866 -0.00002 -0.00001 -0.00002 -0.00003 1.91863 A14 1.89969 0.00004 -0.00001 0.00024 0.00023 1.89992 A15 1.93286 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91033 0.00001 0.00002 0.00010 0.00011 1.91044 A20 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98787 0.00001 0.00001 0.00010 0.00011 1.98799 A22 1.95308 0.00000 0.00006 -0.00006 0.00000 1.95308 A23 1.86948 -0.00002 -0.00010 -0.00007 -0.00016 1.86932 A24 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A25 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A26 1.91030 0.00001 0.00002 0.00011 0.00013 1.91043 A27 1.98791 0.00001 0.00001 0.00008 0.00009 1.98801 A28 1.95308 0.00000 0.00006 -0.00007 0.00000 1.95308 A29 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A30 1.86948 -0.00002 -0.00010 -0.00007 -0.00016 1.86932 A31 1.90259 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A34 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A35 1.94435 0.00002 0.00003 0.00009 0.00012 1.94447 A36 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91088 A38 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A39 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A40 1.94434 0.00002 0.00003 0.00009 0.00012 1.94447 A41 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90425 -0.00002 0.00001 -0.00012 -0.00011 1.90414 A44 1.90425 -0.00002 0.00001 -0.00012 -0.00011 1.90414 A45 1.89050 0.00000 -0.00004 0.00004 0.00000 1.89050 A46 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92854 -0.00002 -0.00004 -0.00019 -0.00023 1.92831 A49 1.90356 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.02904 -0.00002 0.00000 -0.00020 -0.00019 -1.02924 D2 -3.13293 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00824 0.00001 0.00002 0.00002 0.00004 1.00828 D4 2.12765 -0.00002 -0.00005 -0.00027 -0.00032 2.12733 D5 0.02377 0.00000 -0.00005 -0.00017 -0.00022 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12612 0.00000 -0.00005 -0.00007 -0.00012 -3.12624 D9 3.12612 0.00000 0.00005 0.00007 0.00012 3.12624 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.17201 0.00001 -0.00008 0.00021 0.00012 -1.17188 D12 0.97518 0.00000 0.00000 0.00012 0.00012 0.97531 D13 3.01928 0.00002 0.00002 0.00016 0.00018 3.01945 D14 0.96319 0.00000 -0.00009 0.00015 0.00006 0.96324 D15 3.11037 0.00000 0.00000 0.00006 0.00006 3.11043 D16 -1.12872 0.00001 0.00002 0.00009 0.00011 -1.12860 D17 3.08300 0.00001 -0.00011 0.00018 0.00007 3.08307 D18 -1.05299 0.00001 -0.00002 0.00009 0.00007 -1.05293 D19 0.99110 0.00002 0.00000 0.00012 0.00012 0.99122 D20 -0.95635 0.00000 -0.00002 0.00001 -0.00002 -0.95637 D21 -3.08732 -0.00001 -0.00008 -0.00004 -0.00012 -3.08744 D22 1.16423 0.00000 -0.00003 0.00017 0.00014 1.16436 D23 1.05256 0.00001 0.00003 -0.00002 0.00001 1.05257 D24 -1.07841 -0.00001 -0.00003 -0.00007 -0.00009 -1.07850 D25 -3.11005 0.00001 0.00002 0.00014 0.00016 -3.10988 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D28 -0.99890 0.00001 0.00000 0.00021 0.00021 -0.99870 D29 1.02905 0.00002 0.00000 0.00020 0.00019 1.02924 D30 -2.12764 0.00002 0.00004 0.00026 0.00031 -2.12733 D31 3.13291 0.00000 0.00000 0.00011 0.00011 3.13302 D32 -0.02377 0.00000 0.00005 0.00018 0.00022 -0.02355 D33 -1.00825 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97523 0.00000 0.00000 -0.00010 -0.00010 -0.97533 D36 1.17194 -0.00001 0.00008 -0.00017 -0.00009 1.17185 D37 -3.01934 -0.00002 -0.00002 -0.00012 -0.00014 -3.01949 D38 -3.11041 0.00000 0.00000 -0.00004 -0.00004 -3.11045 D39 -0.96324 0.00000 0.00009 -0.00012 -0.00003 -0.96327 D40 1.12866 -0.00001 -0.00002 -0.00007 -0.00009 1.12858 D41 1.05295 -0.00001 0.00002 -0.00007 -0.00005 1.05290 D42 -3.08307 -0.00001 0.00010 -0.00014 -0.00004 -3.08310 D43 -0.99116 -0.00002 0.00000 -0.00009 -0.00009 -0.99126 D44 3.08731 0.00001 0.00008 0.00005 0.00013 3.08744 D45 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D46 0.95634 0.00000 0.00002 0.00000 0.00003 0.95636 D47 1.07841 0.00001 0.00003 0.00007 0.00010 1.07850 D48 3.11004 -0.00001 -0.00002 -0.00014 -0.00016 3.10988 D49 -1.05257 -0.00001 -0.00003 0.00002 0.00000 -1.05257 D50 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03268 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D54 -2.12158 0.00000 -0.00006 -0.00005 -0.00010 -2.12169 D55 2.14042 0.00001 0.00002 0.00005 0.00006 2.14048 D56 2.12169 0.00000 0.00006 -0.00001 0.00005 2.12174 D57 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D58 -2.02111 0.00001 0.00007 0.00005 0.00013 -2.02098 D59 -2.14031 -0.00001 -0.00001 -0.00010 -0.00012 -2.14043 D60 2.02126 -0.00001 -0.00007 -0.00013 -0.00020 2.02106 D61 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D62 -1.89031 0.00001 -0.00003 0.00031 0.00027 -1.89004 D63 2.27807 0.00000 0.00000 0.00017 0.00017 2.27824 D64 0.19983 0.00000 -0.00003 0.00026 0.00022 0.20006 D65 1.89020 -0.00001 0.00003 -0.00025 -0.00022 1.88998 D66 -0.19995 0.00000 0.00003 -0.00019 -0.00016 -0.20012 D67 -2.27820 0.00000 -0.00001 -0.00010 -0.00011 -2.27831 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10577 0.00000 0.00006 -0.00008 -0.00001 2.10576 D70 -2.09985 -0.00001 0.00004 -0.00022 -0.00018 -2.10003 D71 -2.10576 0.00000 -0.00006 0.00007 0.00000 -2.10575 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 -0.00002 -0.00015 -0.00016 2.07740 D74 2.09988 0.00001 -0.00004 0.00020 0.00016 2.10004 D75 -2.07755 0.00001 0.00002 0.00013 0.00015 -2.07740 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 -0.33383 0.00001 0.00007 -0.00041 -0.00034 -0.33417 D78 1.78095 -0.00004 -0.00004 -0.00073 -0.00077 1.78017 D79 -2.40356 0.00002 0.00021 -0.00032 -0.00010 -2.40367 D80 0.33388 -0.00001 -0.00006 0.00038 0.00031 0.33419 D81 -1.78089 0.00004 0.00004 0.00070 0.00074 -1.78014 D82 2.40363 -0.00002 -0.00021 0.00028 0.00007 2.40370 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.270043D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5512 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.4281 -DE/DX = -0.0001 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6974 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8867 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3528 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7393 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0646 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9319 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8433 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7441 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3521 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7394 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0648 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9313 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.844 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7445 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6975 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4537 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5242 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.8968 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.903 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.1134 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.916 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5237 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4519 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.899 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9031 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9161 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.1134 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0103 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9788 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9568 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4028 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9351 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0101 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9784 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4027 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9351 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9576 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.1058 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.1055 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3179 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4968 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0673 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4974 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0658 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3623 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9599 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5035 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.768 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9054 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3618 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3667 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1137 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1135 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.151 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8739 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 172.9918 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1864 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2113 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -64.6707 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.643 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3321 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.7859 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7947 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8902 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7053 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3074 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7882 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1926 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.733 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1715 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.233 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.96 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9045 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5024 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3621 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7685 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3671 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8765 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.147 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -172.9957 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2132 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1897 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 64.6676 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3296 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6468 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.7895 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8898 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7062 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.794 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7882 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1921 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3076 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1714 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2326 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7328 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0018 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5577 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 122.6368 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5639 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0043 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -115.8012 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -122.6306 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 115.8098 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0043 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -108.3068 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 130.5239 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 11.4495 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 108.3005 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -11.4566 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -130.5311 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0005 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6518 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3126 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6511 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0002 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0359 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3141 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0347 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.001 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -19.127 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.0407 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -137.714 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 19.13 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.0373 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 137.718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460023 0.914519 -0.006757 2 6 0 -2.238222 0.288056 0.632761 3 6 0 -2.237971 2.879484 0.634344 4 6 0 -3.459895 2.254041 -0.005935 5 1 0 -4.265752 0.308852 -0.413303 6 1 0 -4.265505 2.860359 -0.411745 7 6 0 -1.013258 0.806819 -0.164991 8 1 0 -1.040282 0.399186 -1.180245 9 6 0 -1.013117 2.361454 -0.164068 10 1 0 -1.040144 2.770299 -1.178836 11 1 0 -2.262039 3.973072 0.612462 12 1 0 -2.262509 -0.805500 0.609554 13 6 0 -2.140613 2.360176 2.095829 14 1 0 -1.231015 2.759346 2.556303 15 1 0 -2.986815 2.750998 2.669575 16 6 0 -2.140771 0.805565 2.094883 17 1 0 -1.231257 0.405652 2.554873 18 1 0 -2.987062 0.414219 2.668138 19 8 0 0.244612 0.438768 0.402293 20 8 0 0.244851 2.728603 0.403551 21 6 0 0.849853 1.583309 0.966605 22 1 0 0.729957 1.582712 2.062813 23 1 0 1.918193 1.583350 0.717592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591428 0.000000 4 C 1.339522 2.401148 1.514673 0.000000 5 H 1.086881 2.281570 3.437675 2.144555 0.000000 6 H 2.144554 3.437675 2.281570 1.086881 2.551508 7 C 2.454241 1.551147 2.536690 2.847065 3.299750 8 H 2.738209 2.175868 3.298343 3.267111 3.316627 9 C 2.847055 2.536690 1.551156 2.454234 3.854209 10 H 3.267033 3.298303 2.175852 2.738141 4.129081 11 H 3.342656 3.685149 1.094072 2.184570 4.300416 12 H 2.184570 1.094072 3.685149 3.342656 2.510179 13 C 2.872566 2.538460 1.554059 2.483784 3.875551 14 H 3.865377 3.289643 2.173091 3.433410 4.902358 15 H 3.280143 3.282543 2.172428 2.762088 4.135686 16 C 2.483785 1.554064 2.538457 2.872561 3.324645 17 H 3.433408 2.173091 3.289643 3.865373 4.245892 18 H 2.762075 2.172428 3.282528 3.280120 3.337878 19 O 3.757391 2.498058 3.489149 4.145508 4.585353 20 O 4.145522 3.489191 2.498086 3.757397 5.183434 21 C 4.468752 3.365314 3.365282 4.468740 5.449569 22 H 4.720756 3.539953 3.539878 4.720727 5.719351 23 H 5.467835 4.354396 4.354376 5.467828 6.414393 6 7 8 9 10 6 H 0.000000 7 C 3.854221 0.000000 8 H 4.129168 1.094366 0.000000 9 C 3.299739 1.554635 2.209944 0.000000 10 H 3.316548 2.209945 2.371113 1.094366 0.000000 11 H 2.510181 3.491281 4.180808 2.181770 2.479605 12 H 4.300415 2.181770 2.479615 3.491285 4.180771 13 C 3.324647 2.965662 3.973522 2.525547 3.478888 14 H 4.245897 3.356370 4.423633 2.757937 3.740029 15 H 3.337895 3.963524 4.913362 3.475164 4.312791 16 C 3.875546 2.525533 3.478892 2.965680 3.973512 17 H 4.902354 2.757919 3.740003 3.356395 4.423648 18 H 4.135662 3.475149 4.312799 3.963531 4.913330 19 O 5.183427 1.428114 2.038859 2.366298 3.096223 20 O 4.585344 2.366291 3.096153 1.428101 2.038848 21 C 5.449550 2.314007 3.095759 2.313998 3.095795 22 H 5.719306 2.933243 3.879679 2.933214 3.879679 23 H 6.414380 3.158379 3.708990 3.158377 3.709048 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512899 4.190696 1.094870 0.000000 15 H 2.500096 4.173366 1.094524 1.759469 0.000000 16 C 3.499340 2.194664 1.554611 2.204047 2.197901 17 H 4.190699 2.512893 2.204045 2.353694 2.931857 18 H 4.173356 2.500092 2.197900 2.931865 2.336780 19 O 4.338061 2.806566 3.499882 3.493181 4.574833 20 O 2.806571 4.338107 2.947877 2.610262 3.947028 21 C 3.939575 3.939630 3.289613 2.870577 4.357020 22 H 4.095043 4.095164 2.974174 2.339532 3.943025 23 H 4.816239 4.816279 4.356248 3.831623 5.406731 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759476 0.000000 19 O 2.947788 2.610151 3.946945 0.000000 20 O 3.499982 3.493306 4.574931 2.289835 0.000000 21 C 3.289640 2.870625 4.357053 1.412352 1.412358 22 H 2.974234 2.339648 3.943099 2.074004 2.074017 23 H 4.356268 3.831659 5.406758 2.051914 2.051901 21 22 23 21 C 0.000000 22 H 1.102745 0.000000 23 H 1.096977 1.794861 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 -2.018628 -0.669697 -0.669597 2 6 0 -0.797443 -1.295709 -0.028461 3 6 0 -0.797408 1.295719 -0.028294 4 6 0 -2.018611 0.669825 -0.669507 5 1 0 -2.823882 -1.275654 -1.076652 6 1 0 -2.823846 1.275854 -1.076489 7 6 0 0.428310 -0.777280 -0.825216 8 1 0 0.402380 -1.185471 -1.840275 9 6 0 0.428322 0.777355 -0.825144 10 1 0 0.402321 1.185642 -1.840162 11 1 0 -0.821543 2.389294 -0.050799 12 1 0 -0.821616 -2.389279 -0.051095 13 6 0 -0.701533 0.777219 1.433576 14 1 0 0.207551 1.176715 1.894781 15 1 0 -1.548366 1.168284 2.006224 16 6 0 -0.701562 -0.777393 1.433479 17 1 0 0.207504 -1.176979 1.894637 18 1 0 -1.548419 -1.168496 2.006064 19 8 0 1.685618 -1.144917 -0.256418 20 8 0 1.685666 1.144919 -0.256412 21 6 0 2.290174 -0.000017 0.307900 22 1 0 2.169134 -0.000025 1.403982 23 1 0 3.358774 -0.000024 0.060002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114825 1.1809907 1.0821880 ********************************************************************** 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 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50956 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59597 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11226 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48519 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58333 1.60902 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83547 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18740 2.21056 2.21613 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37322 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46841 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82168 2.82568 2.86895 2.89868 2.92681 Alpha virt. eigenvalues -- 2.99070 3.15591 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42804 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978399 0.345815 -0.051471 0.654520 0.366283 -0.047069 2 C 0.345815 5.070549 0.009577 -0.051473 -0.041981 0.005506 3 C -0.051471 0.009577 5.070564 0.345808 0.005506 -0.041980 4 C 0.654520 -0.051473 0.345808 4.978406 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592958 -0.006582 6 H -0.047069 0.005506 -0.041980 0.366283 -0.006582 0.592958 7 C -0.033691 0.347106 -0.048208 -0.017402 0.002220 0.000008 8 H 0.002429 -0.063390 0.003267 0.001583 0.000333 0.000010 9 C -0.017402 -0.048206 0.347105 -0.033691 0.000008 0.002220 10 H 0.001583 0.003266 -0.063393 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370089 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033368 -0.039854 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033511 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030498 -0.004799 -0.000003 0.000493 16 C -0.025716 0.345635 -0.039854 -0.033367 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.002474 -0.045172 -0.001099 0.000846 -0.000051 0.000003 20 O 0.000846 -0.001098 -0.045170 0.002474 0.000003 -0.000051 21 C -0.000127 0.001074 0.001073 -0.000127 0.000001 0.000001 22 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033691 0.002429 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347106 -0.063390 -0.048206 0.003266 -0.000011 0.370090 3 C -0.048208 0.003267 0.347105 -0.063393 0.370089 -0.000011 4 C -0.017402 0.001583 -0.033691 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895981 0.375352 0.330848 -0.036491 0.005517 -0.036973 8 H 0.375352 0.614993 -0.036492 -0.006018 -0.000168 -0.004994 9 C 0.330848 -0.036492 4.895969 0.375352 -0.036974 0.005516 10 H -0.036491 -0.006018 0.375352 0.614994 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036974 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610100 13 C -0.024579 0.000109 -0.025784 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009892 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025785 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O 0.227054 -0.042460 -0.032042 0.002697 -0.000074 0.000839 20 O -0.032044 0.002697 0.227058 -0.042460 0.000839 -0.000074 21 C -0.057775 0.005695 -0.057774 0.005695 -0.000360 -0.000360 22 H 0.002009 -0.000609 0.002007 -0.000609 0.000073 0.000073 23 H 0.002832 0.000247 0.002833 0.000247 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033368 0.000880 0.002125 -0.025716 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345635 -0.033510 -0.030500 3 C 0.345634 -0.033511 -0.030498 -0.039854 0.001503 0.001613 4 C -0.025715 0.005133 -0.004799 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024579 0.002526 0.000201 -0.025785 -0.009893 0.004510 8 H 0.000109 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025784 -0.009892 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086303 0.362106 0.368588 0.357690 -0.032810 -0.030335 14 H 0.362106 0.587274 -0.035697 -0.032811 -0.009997 0.004162 15 H 0.368588 -0.035697 0.591207 -0.030335 0.004162 -0.010651 16 C 0.357690 -0.032811 -0.030335 5.086304 0.362106 0.368588 17 H -0.032810 -0.009997 0.004162 0.362106 0.587266 -0.035695 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035695 0.591208 19 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 20 O -0.001631 0.009458 0.000157 0.000882 -0.000389 -0.000019 21 C 0.000600 -0.000480 0.000015 0.000600 -0.000480 0.000015 22 H -0.001135 0.000191 0.000022 -0.001135 0.000191 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 C -0.045172 -0.001098 0.001074 0.002677 -0.000425 3 C -0.001099 -0.045170 0.001073 0.002677 -0.000425 4 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C 0.227054 -0.032044 -0.057775 0.002009 0.002832 8 H -0.042460 0.002697 0.005695 -0.000609 0.000247 9 C -0.032042 0.227058 -0.057774 0.002007 0.002833 10 H 0.002697 -0.042460 0.005695 -0.000609 0.000247 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 13 C 0.000883 -0.001631 0.000600 -0.001135 0.000148 14 H -0.000389 0.009458 -0.000480 0.000191 0.000119 15 H -0.000019 0.000157 0.000015 0.000022 -0.000002 16 C -0.001632 0.000882 0.000600 -0.001135 0.000148 17 H 0.009460 -0.000389 -0.000480 0.000191 0.000119 18 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 19 O 8.257469 -0.048517 0.264210 -0.053415 -0.033592 20 O -0.048517 8.257461 0.264211 -0.053412 -0.033593 21 C 0.264210 0.264211 4.641990 0.352781 0.373227 22 H -0.053415 -0.053412 0.352781 0.701810 -0.073473 23 H -0.033592 -0.033593 0.373227 -0.073473 0.617842 Mulliken charges: 1 1 C -0.118214 2 C -0.148793 3 C -0.148796 4 C -0.118214 5 H 0.130736 6 H 0.130736 7 C 0.126677 8 H 0.141231 9 C 0.126682 10 H 0.141230 11 H 0.129801 12 H 0.129801 13 C -0.280863 14 H 0.150708 15 H 0.141598 16 C -0.280861 17 H 0.150711 18 H 0.141598 19 O -0.507631 20 O -0.507629 21 C 0.206296 22 H 0.119474 23 H 0.143723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 2 C -0.018992 3 C -0.018995 4 C 0.012521 7 C 0.267908 9 C 0.267912 13 C 0.011443 16 C 0.011448 19 O -0.507631 20 O -0.507629 21 C 0.469494 Electronic spatial extent (au): = 1323.8290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3961 Y= 0.0000 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4609 YY= -66.6801 ZZ= -63.5025 XY= -0.0001 XZ= 2.2510 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.7990 ZZ= 1.3787 XY= -0.0001 XZ= 2.2510 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0209 YYY= 0.0005 ZZZ= -2.8524 XYY= -8.7965 XXY= -0.0005 XXZ= 1.5975 XZZ= 5.9698 YZZ= -0.0002 YYZ= -2.2181 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6752 YYYY= -446.1364 ZZZZ= -383.2222 XXXY= -0.0017 XXXZ= 18.3532 YYYX= -0.0005 YYYZ= 0.0001 ZZZX= -7.7485 ZZZY= 0.0008 XXYY= -234.1595 XXZZ= -209.6003 YYZZ= -135.8007 XXYZ= 0.0003 YYXZ= 4.0970 ZZXY= 0.0004 N-N= 6.768654313519D+02 E-N=-2.518923025177D+03 KE= 4.960157410066D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C9H12O2|RLJ15|03-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-3.4600232962,0.9145189365,-0.006 7572165|C,-2.2382217237,0.2880563657,0.632760529|C,-2.2379710973,2.879 4839269,0.6343436178|C,-3.4598948987,2.2540406402,-0.0059352446|H,-4.2 657520327,0.3088517696,-0.4133032132|H,-4.2655049313,2.8603592681,-0.4 117450311|C,-1.0132581084,0.8068193457,-0.1649906776|H,-1.0402822136,0 .3991861587,-1.1802454893|C,-1.013116904,2.3614543389,-0.1640683623|H, -1.0401438797,2.7702987418,-1.1788359801|H,-2.2620387103,3.9730724229, 0.6124624733|H,-2.2625086709,-0.8054996941,0.6095543334|C,-2.140612891 7,2.3601763355,2.0958290785|H,-1.2310150524,2.7593455853,2.556303203|H ,-2.9868146222,2.7509978262,2.6695754139|C,-2.1407712932,0.8055652287, 2.0948829768|H,-1.2312571104,0.4056519087,2.5548729258|H,-2.9870623811 ,0.4142185646,2.6681381752|O,0.2446120531,0.4387683977,0.4022926529|O, 0.2448510019,2.7286033518,0.4035511687|C,0.8498528577,1.5833092199,0.9 666049616|H,0.7299569106,1.5827119816,2.0628130414|H,1.9181927047,1.58 33500192,0.7175916634||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5848 8|RMSD=8.092e-009|RMSF=5.762e-005|Dipole=-0.5492098,0.0000283,0.042826 7|Quadrupole=0.3159768,-1.3374795,1.0215027,-0.0011611,1.6742902,-0.00 13621|PG=C01 [X(C9H12O2)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 8 minutes 4.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:14:19 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO product minimum better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4600232962,0.9145189365,-0.0067572165 C,0,-2.2382217237,0.2880563657,0.632760529 C,0,-2.2379710973,2.8794839269,0.6343436178 C,0,-3.4598948987,2.2540406402,-0.0059352446 H,0,-4.2657520327,0.3088517696,-0.4133032132 H,0,-4.2655049313,2.8603592681,-0.4117450311 C,0,-1.0132581084,0.8068193457,-0.1649906776 H,0,-1.0402822136,0.3991861587,-1.1802454893 C,0,-1.013116904,2.3614543389,-0.1640683623 H,0,-1.0401438797,2.7702987418,-1.1788359801 H,0,-2.2620387103,3.9730724229,0.6124624733 H,0,-2.2625086709,-0.8054996941,0.6095543334 C,0,-2.1406128917,2.3601763355,2.0958290785 H,0,-1.2310150524,2.7593455853,2.556303203 H,0,-2.9868146222,2.7509978262,2.6695754139 C,0,-2.1407712932,0.8055652287,2.0948829768 H,0,-1.2312571104,0.4056519087,2.5548729258 H,0,-2.9870623811,0.4142185646,2.6681381752 O,0,0.2446120531,0.4387683977,0.4022926529 O,0,0.2448510019,2.7286033518,0.4035511687 C,0,0.8498528577,1.5833092199,0.9666049616 H,0,0.7299569106,1.5827119816,2.0628130414 H,0,1.9181927047,1.5833500192,0.7175916634 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6974 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8867 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3528 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7393 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0646 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9319 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8433 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7441 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3521 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7394 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0648 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9313 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.844 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7445 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8866 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6975 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4537 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5242 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.8968 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.903 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.1134 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.916 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5237 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4519 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.899 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9031 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9161 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.1134 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0103 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9788 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9568 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4028 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9351 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0101 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9784 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4027 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9351 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9576 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 109.1058 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.1055 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3179 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4968 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0673 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4974 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0658 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3623 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9599 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5035 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.768 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9054 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3618 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3667 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1137 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1135 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.151 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8739 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 172.9918 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1864 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2113 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.6707 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.643 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3321 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 56.7859 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7947 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8902 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7053 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3074 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7882 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1926 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.733 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1715 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.233 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.96 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9045 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5024 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3621 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7685 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3671 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8765 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.147 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -172.9957 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2132 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1897 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.6676 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3296 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6468 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.7895 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8898 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7062 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.794 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7882 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1921 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3076 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1714 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2326 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7328 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0018 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5577 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 122.6368 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5639 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0043 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -115.8012 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -122.6306 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 115.8098 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0043 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -108.3068 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 130.5239 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 11.4495 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 108.3005 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -11.4566 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -130.5311 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0005 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6518 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3126 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6511 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0002 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0359 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3141 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0347 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.001 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -19.127 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.0407 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -137.714 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 19.13 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.0373 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 137.718 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 -3.460023 0.914519 -0.006757 2 6 0 -2.238222 0.288056 0.632761 3 6 0 -2.237971 2.879484 0.634344 4 6 0 -3.459895 2.254041 -0.005935 5 1 0 -4.265752 0.308852 -0.413303 6 1 0 -4.265505 2.860359 -0.411745 7 6 0 -1.013258 0.806819 -0.164991 8 1 0 -1.040282 0.399186 -1.180245 9 6 0 -1.013117 2.361454 -0.164068 10 1 0 -1.040144 2.770299 -1.178836 11 1 0 -2.262039 3.973072 0.612462 12 1 0 -2.262509 -0.805500 0.609554 13 6 0 -2.140613 2.360176 2.095829 14 1 0 -1.231015 2.759346 2.556303 15 1 0 -2.986815 2.750998 2.669575 16 6 0 -2.140771 0.805565 2.094883 17 1 0 -1.231257 0.405652 2.554873 18 1 0 -2.987062 0.414219 2.668138 19 8 0 0.244612 0.438768 0.402293 20 8 0 0.244851 2.728603 0.403551 21 6 0 0.849853 1.583309 0.966605 22 1 0 0.729957 1.582712 2.062813 23 1 0 1.918193 1.583350 0.717592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591428 0.000000 4 C 1.339522 2.401148 1.514673 0.000000 5 H 1.086881 2.281570 3.437675 2.144555 0.000000 6 H 2.144554 3.437675 2.281570 1.086881 2.551508 7 C 2.454241 1.551147 2.536690 2.847065 3.299750 8 H 2.738209 2.175868 3.298343 3.267111 3.316627 9 C 2.847055 2.536690 1.551156 2.454234 3.854209 10 H 3.267033 3.298303 2.175852 2.738141 4.129081 11 H 3.342656 3.685149 1.094072 2.184570 4.300416 12 H 2.184570 1.094072 3.685149 3.342656 2.510179 13 C 2.872566 2.538460 1.554059 2.483784 3.875551 14 H 3.865377 3.289643 2.173091 3.433410 4.902358 15 H 3.280143 3.282543 2.172428 2.762088 4.135686 16 C 2.483785 1.554064 2.538457 2.872561 3.324645 17 H 3.433408 2.173091 3.289643 3.865373 4.245892 18 H 2.762075 2.172428 3.282528 3.280120 3.337878 19 O 3.757391 2.498058 3.489149 4.145508 4.585353 20 O 4.145522 3.489191 2.498086 3.757397 5.183434 21 C 4.468752 3.365314 3.365282 4.468740 5.449569 22 H 4.720756 3.539953 3.539878 4.720727 5.719351 23 H 5.467835 4.354396 4.354376 5.467828 6.414393 6 7 8 9 10 6 H 0.000000 7 C 3.854221 0.000000 8 H 4.129168 1.094366 0.000000 9 C 3.299739 1.554635 2.209944 0.000000 10 H 3.316548 2.209945 2.371113 1.094366 0.000000 11 H 2.510181 3.491281 4.180808 2.181770 2.479605 12 H 4.300415 2.181770 2.479615 3.491285 4.180771 13 C 3.324647 2.965662 3.973522 2.525547 3.478888 14 H 4.245897 3.356370 4.423633 2.757937 3.740029 15 H 3.337895 3.963524 4.913362 3.475164 4.312791 16 C 3.875546 2.525533 3.478892 2.965680 3.973512 17 H 4.902354 2.757919 3.740003 3.356395 4.423648 18 H 4.135662 3.475149 4.312799 3.963531 4.913330 19 O 5.183427 1.428114 2.038859 2.366298 3.096223 20 O 4.585344 2.366291 3.096153 1.428101 2.038848 21 C 5.449550 2.314007 3.095759 2.313998 3.095795 22 H 5.719306 2.933243 3.879679 2.933214 3.879679 23 H 6.414380 3.158379 3.708990 3.158377 3.709048 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512899 4.190696 1.094870 0.000000 15 H 2.500096 4.173366 1.094524 1.759469 0.000000 16 C 3.499340 2.194664 1.554611 2.204047 2.197901 17 H 4.190699 2.512893 2.204045 2.353694 2.931857 18 H 4.173356 2.500092 2.197900 2.931865 2.336780 19 O 4.338061 2.806566 3.499882 3.493181 4.574833 20 O 2.806571 4.338107 2.947877 2.610262 3.947028 21 C 3.939575 3.939630 3.289613 2.870577 4.357020 22 H 4.095043 4.095164 2.974174 2.339532 3.943025 23 H 4.816239 4.816279 4.356248 3.831623 5.406731 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759476 0.000000 19 O 2.947788 2.610151 3.946945 0.000000 20 O 3.499982 3.493306 4.574931 2.289835 0.000000 21 C 3.289640 2.870625 4.357053 1.412352 1.412358 22 H 2.974234 2.339648 3.943099 2.074004 2.074017 23 H 4.356268 3.831659 5.406758 2.051914 2.051901 21 22 23 21 C 0.000000 22 H 1.102745 0.000000 23 H 1.096977 1.794861 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 -2.018628 -0.669697 -0.669597 2 6 0 -0.797443 -1.295709 -0.028461 3 6 0 -0.797408 1.295719 -0.028294 4 6 0 -2.018611 0.669825 -0.669507 5 1 0 -2.823882 -1.275654 -1.076652 6 1 0 -2.823846 1.275854 -1.076489 7 6 0 0.428310 -0.777280 -0.825216 8 1 0 0.402380 -1.185471 -1.840275 9 6 0 0.428322 0.777355 -0.825144 10 1 0 0.402321 1.185642 -1.840162 11 1 0 -0.821543 2.389294 -0.050799 12 1 0 -0.821616 -2.389279 -0.051095 13 6 0 -0.701533 0.777219 1.433576 14 1 0 0.207551 1.176715 1.894781 15 1 0 -1.548366 1.168284 2.006224 16 6 0 -0.701562 -0.777393 1.433479 17 1 0 0.207504 -1.176979 1.894637 18 1 0 -1.548419 -1.168496 2.006064 19 8 0 1.685618 -1.144917 -0.256418 20 8 0 1.685666 1.144919 -0.256412 21 6 0 2.290174 -0.000017 0.307900 22 1 0 2.169134 -0.000025 1.403982 23 1 0 3.358774 -0.000024 0.060002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114825 1.1809907 1.0821880 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 676.8654313519 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO product minimum better.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) = -500.584880009 A.U. after 1 cycles NFock= 1 Conv=0.33D-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 3.96D+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. 50 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= 2.04D-13 6.01D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 399 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 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50956 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55205 0.55505 0.56420 0.59579 0.59597 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11226 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48519 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58333 1.60902 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83547 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18740 2.21056 2.21613 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37322 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46841 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82168 2.82567 2.86895 2.89868 2.92681 Alpha virt. eigenvalues -- 2.99070 3.15591 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42804 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.345815 -0.051471 0.654520 0.366283 -0.047069 2 C 0.345815 5.070550 0.009577 -0.051473 -0.041981 0.005506 3 C -0.051471 0.009577 5.070565 0.345808 0.005506 -0.041980 4 C 0.654520 -0.051473 0.345808 4.978406 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592958 -0.006582 6 H -0.047069 0.005506 -0.041980 0.366283 -0.006582 0.592958 7 C -0.033691 0.347106 -0.048208 -0.017402 0.002220 0.000008 8 H 0.002429 -0.063390 0.003267 0.001583 0.000333 0.000010 9 C -0.017402 -0.048206 0.347105 -0.033691 0.000008 0.002220 10 H 0.001583 0.003266 -0.063393 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370089 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033368 -0.039854 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033511 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030498 -0.004799 -0.000003 0.000493 16 C -0.025716 0.345635 -0.039854 -0.033367 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.002474 -0.045172 -0.001099 0.000846 -0.000051 0.000003 20 O 0.000846 -0.001098 -0.045170 0.002474 0.000003 -0.000051 21 C -0.000127 0.001074 0.001073 -0.000127 0.000001 0.000001 22 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033691 0.002429 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347106 -0.063390 -0.048206 0.003266 -0.000011 0.370090 3 C -0.048208 0.003267 0.347105 -0.063393 0.370089 -0.000011 4 C -0.017402 0.001583 -0.033691 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895980 0.375352 0.330848 -0.036491 0.005517 -0.036973 8 H 0.375352 0.614993 -0.036492 -0.006018 -0.000168 -0.004994 9 C 0.330848 -0.036492 4.895968 0.375352 -0.036974 0.005516 10 H -0.036491 -0.006018 0.375352 0.614995 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036974 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610100 13 C -0.024579 0.000109 -0.025784 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009892 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025785 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O 0.227054 -0.042460 -0.032042 0.002697 -0.000074 0.000839 20 O -0.032044 0.002697 0.227059 -0.042460 0.000839 -0.000074 21 C -0.057775 0.005695 -0.057774 0.005695 -0.000360 -0.000360 22 H 0.002009 -0.000609 0.002007 -0.000609 0.000073 0.000073 23 H 0.002832 0.000247 0.002833 0.000247 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033368 0.000880 0.002125 -0.025716 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345635 -0.033510 -0.030500 3 C 0.345634 -0.033511 -0.030498 -0.039854 0.001503 0.001613 4 C -0.025715 0.005133 -0.004799 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024579 0.002526 0.000201 -0.025785 -0.009893 0.004510 8 H 0.000109 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025784 -0.009892 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086303 0.362106 0.368588 0.357690 -0.032810 -0.030335 14 H 0.362106 0.587274 -0.035697 -0.032811 -0.009997 0.004162 15 H 0.368588 -0.035697 0.591207 -0.030335 0.004162 -0.010651 16 C 0.357690 -0.032811 -0.030335 5.086305 0.362106 0.368588 17 H -0.032810 -0.009997 0.004162 0.362106 0.587266 -0.035695 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035695 0.591208 19 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 20 O -0.001631 0.009458 0.000157 0.000882 -0.000389 -0.000019 21 C 0.000600 -0.000480 0.000015 0.000600 -0.000480 0.000015 22 H -0.001135 0.000191 0.000022 -0.001135 0.000191 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 C -0.045172 -0.001098 0.001074 0.002677 -0.000425 3 C -0.001099 -0.045170 0.001073 0.002677 -0.000425 4 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 5 H -0.000051 0.000003 0.000001 0.000000 0.000000 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C 0.227054 -0.032044 -0.057775 0.002009 0.002832 8 H -0.042460 0.002697 0.005695 -0.000609 0.000247 9 C -0.032042 0.227059 -0.057774 0.002007 0.002833 10 H 0.002697 -0.042460 0.005695 -0.000609 0.000247 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 13 C 0.000883 -0.001631 0.000600 -0.001135 0.000148 14 H -0.000389 0.009458 -0.000480 0.000191 0.000119 15 H -0.000019 0.000157 0.000015 0.000022 -0.000002 16 C -0.001632 0.000882 0.000600 -0.001135 0.000148 17 H 0.009460 -0.000389 -0.000480 0.000191 0.000119 18 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 19 O 8.257469 -0.048517 0.264210 -0.053415 -0.033592 20 O -0.048517 8.257461 0.264211 -0.053412 -0.033593 21 C 0.264210 0.264211 4.641989 0.352781 0.373227 22 H -0.053415 -0.053412 0.352781 0.701810 -0.073473 23 H -0.033592 -0.033593 0.373227 -0.073473 0.617843 Mulliken charges: 1 1 C -0.118213 2 C -0.148794 3 C -0.148796 4 C -0.118214 5 H 0.130736 6 H 0.130736 7 C 0.126677 8 H 0.141231 9 C 0.126682 10 H 0.141230 11 H 0.129801 12 H 0.129801 13 C -0.280864 14 H 0.150708 15 H 0.141598 16 C -0.280861 17 H 0.150711 18 H 0.141598 19 O -0.507631 20 O -0.507629 21 C 0.206297 22 H 0.119474 23 H 0.143723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 2 C -0.018993 3 C -0.018995 4 C 0.012521 7 C 0.267908 9 C 0.267912 13 C 0.011442 16 C 0.011448 19 O -0.507631 20 O -0.507629 21 C 0.469494 APT charges: 1 1 C -0.029108 2 C 0.045598 3 C 0.045591 4 C -0.029109 5 H 0.006840 6 H 0.006840 7 C 0.439880 8 H -0.066537 9 C 0.439891 10 H -0.066533 11 H -0.046242 12 H -0.046242 13 C 0.072402 14 H -0.023022 15 H -0.039032 16 C 0.072400 17 H -0.023017 18 H -0.039031 19 O -0.690624 20 O -0.690623 21 C 0.841330 22 H -0.105716 23 H -0.075937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.000643 3 C -0.000650 4 C -0.022269 7 C 0.373343 9 C 0.373358 13 C 0.010347 16 C 0.010352 19 O -0.690624 20 O -0.690623 21 C 0.659678 Electronic spatial extent (au): = 1323.8290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3961 Y= 0.0000 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4609 YY= -66.6801 ZZ= -63.5025 XY= -0.0001 XZ= 2.2510 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.7990 ZZ= 1.3787 XY= -0.0001 XZ= 2.2510 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0209 YYY= 0.0005 ZZZ= -2.8524 XYY= -8.7965 XXY= -0.0005 XXZ= 1.5975 XZZ= 5.9698 YZZ= -0.0002 YYZ= -2.2181 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6753 YYYY= -446.1364 ZZZZ= -383.2222 XXXY= -0.0017 XXXZ= 18.3532 YYYX= -0.0005 YYYZ= 0.0001 ZZZX= -7.7485 ZZZY= 0.0008 XXYY= -234.1595 XXZZ= -209.6003 YYZZ= -135.8007 XXYZ= 0.0003 YYXZ= 4.0970 ZZXY= 0.0004 N-N= 6.768654313519D+02 E-N=-2.518923024682D+03 KE= 4.960157405721D+02 Exact polarizability: 96.226 0.000 87.400 6.490 0.001 78.986 Approx polarizability: 131.483 0.000 142.570 10.746 0.002 114.203 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 --- -9.1140 -1.7632 -0.0009 -0.0006 -0.0004 6.7202 Low frequencies --- 109.3472 159.8692 236.6358 Diagonal vibrational polarizability: 12.0821045 3.4695744 9.7790145 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 -- 109.3453 159.8671 236.6351 Red. masses -- 5.2682 2.3092 4.1919 Frc consts -- 0.0371 0.0348 0.1383 IR Inten -- 0.0519 7.8233 4.4625 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 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 5 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 8 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 11 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 12 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 15 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 16 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 17 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 18 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 23 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.3920 349.9568 366.8710 Red. masses -- 1.8139 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0724 1.3637 0.0506 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 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 5 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 6 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 7 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 8 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 9 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 10 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 11 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 12 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 13 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 14 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 15 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 16 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 17 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 18 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 19 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 20 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2807 489.1239 584.4385 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4113 1.9200 0.3603 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 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 5 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 6 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 7 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 8 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 11 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 12 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 13 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 14 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 15 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 16 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 17 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 18 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 19 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 20 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 21 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1086 638.8538 717.0296 Red. masses -- 3.7255 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3727 4.0474 37.2643 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 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 3 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 4 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 5 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 6 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 7 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 8 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 9 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 10 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 11 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 12 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 13 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 14 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 15 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 16 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 17 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 18 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 19 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 20 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 22 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9903 793.4598 797.3707 Red. masses -- 9.8931 5.1446 3.9112 Frc consts -- 3.2264 1.9083 1.4651 IR Inten -- 0.2184 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 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 4 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 5 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 6 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 7 6 -0.12 0.17 0.00 0.02 0.20 0.15 -0.03 0.11 0.18 8 1 -0.03 0.05 0.05 -0.01 0.16 0.18 -0.17 0.25 0.13 9 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 10 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 11 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 12 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 13 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 14 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 15 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 17 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 18 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 22 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 23 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7666 835.2447 870.3113 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4229 4.5318 7.1581 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 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 4 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 5 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 6 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 7 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 8 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 11 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 12 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 13 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 14 1 -0.19 0.34 0.34 0.01 -0.16 0.33 0.11 -0.03 -0.05 15 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 16 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 17 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 18 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 19 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4046 962.5274 964.1257 Red. masses -- 2.2599 2.4479 1.3995 Frc consts -- 1.2078 1.3362 0.7664 IR Inten -- 14.9796 0.2374 0.0044 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 -0.08 0.04 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 3 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 5 1 0.35 -0.22 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 6 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 7 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 8 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 9 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 10 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 11 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 12 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 13 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 14 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 15 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 16 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 17 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 18 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 19 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 21 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 23 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5823 999.4938 1025.1707 Red. masses -- 2.7312 4.8968 4.5449 Frc consts -- 1.5694 2.8822 2.8143 IR Inten -- 37.0495 16.5986 10.8146 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 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 3 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 5 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 6 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 7 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 8 1 -0.27 -0.01 -0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 9 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 10 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 11 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 12 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 13 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 14 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 15 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 16 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 17 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 18 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8023 1052.1572 1066.6531 Red. masses -- 2.4746 2.1469 3.1900 Frc consts -- 1.5462 1.4003 2.1384 IR Inten -- 8.0643 1.0832 11.8149 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 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 5 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 6 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 7 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 8 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 9 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 10 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 11 1 0.05 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 12 1 0.04 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 13 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 14 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 15 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 16 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 17 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 18 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 19 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 20 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5855 1117.4948 1138.1375 Red. masses -- 2.8445 2.7896 2.1737 Frc consts -- 2.0007 2.0525 1.6590 IR Inten -- 24.3441 12.5921 130.3960 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 -0.06 -0.03 0.16 -0.09 -0.01 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 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 5 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 6 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 7 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 8 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 9 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 10 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 11 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 12 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 13 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 14 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 15 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 16 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 17 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 18 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.07 19 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 20 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.19 22 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 -0.21 23 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0803 1169.3509 1191.2141 Red. masses -- 1.2968 1.0812 2.0004 Frc consts -- 1.0194 0.8711 1.6724 IR Inten -- 26.4632 8.3680 110.8714 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 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 3 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 4 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 6 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 0.05 0.10 0.04 7 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.03 8 1 0.04 0.23 -0.11 0.07 0.23 -0.10 0.07 0.18 -0.08 9 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.03 10 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 0.07 -0.18 -0.08 11 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 0.01 0.09 12 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 -0.01 0.09 13 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 0.04 -0.04 15 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 -0.01 0.04 -0.04 16 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 -0.04 -0.04 18 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 -0.01 -0.04 -0.04 19 8 0.02 0.01 0.04 0.01 0.01 0.01 0.11 0.00 0.02 20 8 0.02 -0.01 0.04 0.01 -0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 0.01 0.00 -0.03 -0.21 0.00 0.04 22 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 23 1 0.11 0.00 0.26 0.04 0.00 0.09 -0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.3843 1219.2753 1268.6813 Red. masses -- 1.2855 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3807 0.0096 0.1983 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 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 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 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 5 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 7 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 8 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 11 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 12 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 13 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 15 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 16 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 17 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 18 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 19 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1724 1303.4505 1326.1202 Red. masses -- 1.4869 1.6397 1.2621 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0134 0.5973 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 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 3 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 4 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 6 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 7 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 8 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 9 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 10 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 11 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 12 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 13 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 14 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 15 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 16 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 17 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 18 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 19 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2052 1348.1807 1372.8797 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3682 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 -0.05 0.01 0.01 0.04 0.01 -0.05 0.09 -0.05 0.01 3 6 0.05 0.01 -0.01 -0.04 0.01 0.05 0.09 0.05 0.01 4 6 0.02 0.04 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 5 1 0.13 -0.22 0.07 0.07 -0.15 0.04 -0.03 0.03 -0.03 6 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 -0.03 -0.03 -0.03 7 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 8 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 0.06 -0.34 0.19 9 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 10 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.19 11 1 -0.34 0.00 0.04 0.14 0.00 -0.35 -0.47 0.04 0.00 12 1 0.34 0.00 -0.04 -0.14 0.00 0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 14 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.19 -0.20 15 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 17 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.19 -0.20 18 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 19 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 20 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6330 1394.4724 1397.2972 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7034 1.5162 IR Inten -- 8.2717 0.2832 1.3810 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 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 0.05 0.02 -0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 0.02 0.02 0.00 7 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 8 1 0.57 -0.06 0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 9 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 10 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 11 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 12 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 13 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 14 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 15 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 16 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 17 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 18 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 19 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 20 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 23 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5411 1458.0814 1523.1330 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5990 1.4687 IR Inten -- 0.5753 9.2595 1.1228 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 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 3 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 4 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 8 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.35 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 11 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 12 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 14 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 15 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 17 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 18 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9165 1590.5831 1688.6070 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4816 4.9262 1.0687 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 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 12 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 13 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 14 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 0.04 -0.01 -0.06 15 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.05 -0.04 0.00 -0.05 16 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.01 0.01 17 1 0.29 0.26 -0.31 0.05 0.05 -0.04 0.04 0.01 -0.06 18 1 -0.32 0.24 -0.27 -0.05 0.03 -0.05 -0.04 0.00 -0.05 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4154 3066.3911 3068.3308 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0790 IR Inten -- 101.8030 16.4988 90.0187 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 0.01 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 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 14 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.02 0.01 0.01 16 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 17 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 55 56 57 A A A Frequencies -- 3073.5208 3076.0715 3087.1160 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0513 5.9232 6.1029 IR Inten -- 1.7458 33.7318 74.9671 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 0.01 0.00 0.00 0.02 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 8 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.24 0.57 9 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 11 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 12 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 14 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 15 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 17 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 18 1 -0.06 -0.02 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8765 3099.6138 3100.3933 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2381 0.1995 5.5093 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 6 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 8 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 10 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 11 1 -0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 0.61 -0.01 12 1 0.02 0.68 0.01 0.00 0.03 0.00 -0.02 -0.61 -0.01 13 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 14 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 15 1 -0.05 0.02 0.03 -0.37 0.17 0.26 -0.09 0.04 0.06 16 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 17 1 -0.08 0.03 -0.04 0.42 -0.18 0.22 0.11 -0.04 0.05 18 1 0.05 0.02 -0.03 0.37 0.17 -0.25 -0.09 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 61 62 63 A A A Frequencies -- 3119.0255 3183.2193 3205.5099 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4626 8.3748 31.6052 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 5 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 6 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.219421528.158661667.67801 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): 2.01148 1.18099 1.08219 Zero-point vibrational energy 525836.1 (Joules/Mol) 125.67783 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.32 230.01 340.46 360.26 503.51 (Kelvin) 527.84 571.60 703.74 840.88 893.64 919.17 1031.64 1070.43 1141.61 1147.24 1198.16 1201.73 1252.18 1370.30 1384.86 1387.16 1420.91 1438.05 1474.99 1481.65 1513.82 1534.67 1571.98 1607.82 1637.52 1661.90 1682.43 1713.89 1738.59 1754.26 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.40 2029.45 2097.85 2191.45 2217.03 2288.49 2429.53 4291.03 4411.85 4414.64 4422.11 4425.78 4441.67 4454.27 4459.65 4460.77 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167560 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.783 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 17.600 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.551 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 0.846695D-77 -77.072273 -177.465466 Total V=0 0.112230D+16 15.050109 34.654157 Vib (Bot) 0.212184D-90 -90.673288 -208.782962 Vib (Bot) 1 0.187333D+01 0.272615 0.627719 Vib (Bot) 2 0.126464D+01 0.101966 0.234785 Vib (Bot) 3 0.829884D+00 -0.080983 -0.186469 Vib (Bot) 4 0.779320D+00 -0.108284 -0.249333 Vib (Bot) 5 0.527222D+00 -0.278007 -0.640134 Vib (Bot) 6 0.497305D+00 -0.303377 -0.698552 Vib (Bot) 7 0.449532D+00 -0.347239 -0.799548 Vib (Bot) 8 0.339245D+00 -0.469487 -1.081033 Vib (Bot) 9 0.259573D+00 -0.585741 -1.348719 Vib (V=0) 0.281251D+02 1.449094 3.336662 Vib (V=0) 1 0.243891D+01 0.387196 0.891552 Vib (V=0) 2 0.185989D+01 0.269488 0.620518 Vib (V=0) 3 0.146887D+01 0.166983 0.384493 Vib (V=0) 4 0.142593D+01 0.154097 0.354822 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120520D+01 0.081060 0.186649 Vib (V=0) 7 0.117237D+01 0.069064 0.159026 Vib (V=0) 8 0.110422D+01 0.043057 0.099143 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069854 -0.000046921 0.000038749 2 6 -0.000072689 0.000033193 -0.000026682 3 6 -0.000069532 -0.000032230 -0.000028820 4 6 0.000069352 0.000046725 0.000038343 5 1 0.000000567 -0.000008475 -0.000004615 6 1 0.000000524 0.000008599 -0.000004312 7 6 0.000057938 -0.000089492 -0.000019232 8 1 0.000018659 0.000013956 0.000026884 9 6 0.000051020 0.000088361 -0.000021911 10 1 0.000019951 -0.000014877 0.000026595 11 1 -0.000000022 -0.000013170 0.000004079 12 1 0.000000417 0.000013106 0.000003635 13 6 -0.000002170 -0.000060039 0.000023572 14 1 -0.000043088 0.000008403 -0.000010340 15 1 0.000010040 0.000010682 0.000019986 16 6 -0.000002722 0.000060005 0.000021408 17 1 -0.000042930 -0.000008731 -0.000009725 18 1 0.000010279 -0.000010894 0.000020513 19 8 -0.000076943 -0.000088184 -0.000082853 20 8 -0.000074235 0.000087908 -0.000076982 21 6 0.000227009 0.000002553 0.000203873 22 1 -0.000058713 0.000000422 -0.000115096 23 1 -0.000092566 -0.000000897 -0.000027068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227009 RMS 0.000057608 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108821 RMS 0.000024614 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 --- 0.00336 0.00348 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 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 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17422 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23012 0.23851 0.24771 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32073 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 70.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044827 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93126 0.00004 0.00000 0.00020 0.00020 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R14 2.69874 -0.00005 0.00000 -0.00021 -0.00021 2.69854 R15 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R16 2.69872 -0.00005 0.00000 -0.00019 -0.00018 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66897 0.00009 0.00000 0.00039 0.00039 2.66936 R24 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R25 2.07299 -0.00008 0.00000 -0.00036 -0.00036 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A4 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.91867 -0.00002 0.00000 -0.00006 -0.00006 1.91862 A8 1.89967 0.00004 0.00000 0.00027 0.00027 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85619 0.00000 0.00000 -0.00008 -0.00008 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A13 1.91866 -0.00002 0.00000 -0.00004 -0.00004 1.91862 A14 1.89969 0.00004 0.00000 0.00026 0.00026 1.89995 A15 1.93286 0.00000 0.00000 -0.00013 -0.00013 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A20 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A21 1.98787 0.00001 0.00000 0.00038 0.00038 1.98825 A22 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A23 1.86948 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A24 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A25 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A26 1.91030 0.00001 0.00000 0.00000 0.00000 1.91030 A27 1.98791 0.00001 0.00000 0.00034 0.00034 1.98825 A28 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A29 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A30 1.86948 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A31 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A34 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A35 1.94435 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A39 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90425 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A44 1.90425 -0.00002 0.00000 -0.00024 -0.00024 1.90401 A45 1.89050 0.00000 0.00000 -0.00023 -0.00023 1.89027 A46 1.92853 -0.00002 0.00000 -0.00016 -0.00016 1.92838 A47 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A48 1.92854 -0.00002 0.00000 -0.00017 -0.00017 1.92838 A49 1.90356 -0.00001 0.00000 -0.00014 -0.00014 1.90341 A50 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 D1 -1.02904 -0.00002 0.00000 -0.00023 -0.00023 -1.02928 D2 -3.13293 0.00000 0.00000 -0.00012 -0.00012 -3.13305 D3 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D4 2.12765 -0.00002 0.00000 -0.00041 -0.00041 2.12724 D5 0.02377 0.00000 0.00000 -0.00029 -0.00029 0.02348 D6 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11839 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.12612 0.00000 0.00000 -0.00017 -0.00017 -3.12629 D9 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.17201 0.00001 0.00000 0.00033 0.00033 -1.17167 D12 0.97518 0.00000 0.00000 0.00016 0.00016 0.97534 D13 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D14 0.96319 0.00000 0.00000 0.00028 0.00028 0.96346 D15 3.11037 0.00000 0.00000 0.00011 0.00011 3.11048 D16 -1.12872 0.00001 0.00000 0.00025 0.00025 -1.12847 D17 3.08300 0.00001 0.00000 0.00027 0.00027 3.08327 D18 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D19 0.99110 0.00002 0.00000 0.00024 0.00024 0.99134 D20 -0.95635 0.00000 0.00000 -0.00001 -0.00001 -0.95636 D21 -3.08732 -0.00001 0.00000 -0.00023 -0.00023 -3.08754 D22 1.16423 0.00000 0.00000 0.00015 0.00015 1.16438 D23 1.05256 0.00001 0.00000 0.00001 0.00001 1.05257 D24 -1.07841 -0.00001 0.00000 -0.00021 -0.00021 -1.07862 D25 -3.11005 0.00001 0.00000 0.00017 0.00017 -3.10988 D26 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03274 0.00000 0.00000 -0.00017 -0.00017 1.03256 D28 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D29 1.02905 0.00002 0.00000 0.00023 0.00023 1.02928 D30 -2.12764 0.00002 0.00000 0.00039 0.00039 -2.12724 D31 3.13291 0.00000 0.00000 0.00014 0.00014 3.13305 D32 -0.02377 0.00000 0.00000 0.00030 0.00030 -0.02348 D33 -1.00825 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D34 2.11825 -0.00001 0.00000 0.00014 0.00014 2.11840 D35 -0.97523 0.00000 0.00000 -0.00012 -0.00012 -0.97534 D36 1.17194 -0.00001 0.00000 -0.00026 -0.00026 1.17167 D37 -3.01934 -0.00002 0.00000 -0.00024 -0.00024 -3.01958 D38 -3.11041 0.00000 0.00000 -0.00007 -0.00007 -3.11048 D39 -0.96324 0.00000 0.00000 -0.00022 -0.00022 -0.96346 D40 1.12866 -0.00001 0.00000 -0.00020 -0.00020 1.12847 D41 1.05295 -0.00001 0.00000 -0.00006 -0.00006 1.05290 D42 -3.08307 -0.00001 0.00000 -0.00020 -0.00020 -3.08327 D43 -0.99116 -0.00002 0.00000 -0.00018 -0.00018 -0.99134 D44 3.08731 0.00001 0.00000 0.00023 0.00023 3.08754 D45 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D46 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D47 1.07841 0.00001 0.00000 0.00021 0.00021 1.07862 D48 3.11004 -0.00001 0.00000 -0.00016 -0.00016 3.10988 D49 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D50 -1.03274 0.00000 0.00000 0.00017 0.00017 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 -2.12158 0.00000 0.00000 0.00009 0.00009 -2.12149 D55 2.14042 0.00001 0.00000 0.00030 0.00030 2.14072 D56 2.12169 0.00000 0.00000 -0.00020 -0.00020 2.12149 D57 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D58 -2.02111 0.00001 0.00000 0.00014 0.00014 -2.02097 D59 -2.14031 -0.00001 0.00000 -0.00041 -0.00041 -2.14072 D60 2.02126 -0.00001 0.00000 -0.00029 -0.00029 2.02097 D61 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D62 -1.89031 0.00001 0.00000 0.00113 0.00113 -1.88918 D63 2.27807 0.00000 0.00000 0.00104 0.00104 2.27911 D64 0.19983 0.00000 0.00000 0.00117 0.00117 0.20100 D65 1.89020 -0.00001 0.00000 -0.00102 -0.00102 1.88918 D66 -0.19995 0.00000 0.00000 -0.00105 -0.00105 -0.20100 D67 -2.27820 0.00000 0.00000 -0.00091 -0.00091 -2.27911 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10577 0.00000 0.00000 0.00003 0.00003 2.10580 D70 -2.09985 -0.00001 0.00000 -0.00013 -0.00013 -2.09998 D71 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.09988 0.00001 0.00000 0.00011 0.00011 2.09998 D75 -2.07755 0.00001 0.00000 0.00014 0.00014 -2.07740 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 -0.33383 0.00001 0.00000 -0.00187 -0.00187 -0.33570 D78 1.78095 -0.00004 0.00000 -0.00232 -0.00232 1.77862 D79 -2.40356 0.00002 0.00000 -0.00147 -0.00147 -2.40504 D80 0.33388 -0.00001 0.00000 0.00182 0.00182 0.33570 D81 -1.78089 0.00004 0.00000 0.00226 0.00226 -1.77862 D82 2.40363 -0.00002 0.00000 0.00141 0.00141 2.40504 Item Value Threshold Converged? 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55,-0.00020387,0.00005871,-0.00000042,0.00011510,0.00009257,0.00000090 ,0.00002707|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 10 minutes 22.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:24:41 2017.