Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2944. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2014 ****************************************** %NoSave %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ENDOTS_OPTFREQ.chk %rwf=ENDOTS_OPTFREQ.rwf Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- endots_optfreq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.93445 0.70332 1.4603 C -1.31144 1.36591 0.29642 C -1.31049 -1.36538 0.29949 C -0.93373 -0.69982 1.46179 H -0.42864 1.24402 2.25569 H -0.42738 -1.23841 2.25828 C 0.38183 0.69679 -1.05603 H 0.00573 1.34276 -1.83786 C 0.38167 -0.69698 -1.05592 H 0.00479 -1.34286 -1.83745 H -1.15712 -2.44003 0.23465 H -1.15932 2.44061 0.22938 C -2.39749 -0.78025 -0.57885 H -2.32446 -1.17776 -1.59665 H -3.3569 -1.14269 -0.18663 C -2.39753 0.77796 -0.58123 H -2.32344 1.17238 -1.60015 H -3.35734 1.14159 -0.19114 C 1.50865 1.1415 -0.20653 C 1.50851 -1.14194 -0.2067 O 2.06962 -0.00027 0.37801 O 1.93737 2.24201 0.01586 O 1.93687 -2.24253 0.01556 Add virtual bond connecting atoms C7 and C2 Dist= 4.29D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.44D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms H10 and H14 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.268 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2688 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3938 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4796 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3475 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.4795 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3475 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.098 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0951 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.2018 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4001 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.2018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.507 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0964 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7727 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.9667 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6034 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.6481 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.3169 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.6198 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9849 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.9689 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.5929 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.6456 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.3005 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.6328 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.511 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7792 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0912 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.7273 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.1514 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 97.9055 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.6707 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.0206 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 107.494 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 103.2063 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.1417 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 89.7628 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 97.8478 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 126.663 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 107.5 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 120.0341 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 103.2742 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.5346 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 106.9966 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.7745 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.6906 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 111.1969 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.306 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 100.7802 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.7781 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.5303 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 106.9963 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 111.1973 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.308 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.6888 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 100.8059 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 107.4434 calculate D2E/DX2 analytically ! ! A48 A(7,19,22) 130.7796 calculate D2E/DX2 analytically ! ! A49 A(21,19,22) 121.7753 calculate D2E/DX2 analytically ! ! A50 A(9,20,21) 107.441 calculate D2E/DX2 analytically ! ! A51 A(9,20,23) 130.7737 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 121.7835 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 109.2729 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.824 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.9797 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3946 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.6212 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.5346 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.1603 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0232 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.4927 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.5166 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -175.0228 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.4015 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.7275 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.6923 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.732 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 66.6029 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.0821 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.4936 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -175.6226 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.4636 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.6343 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.7579 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.4138 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.7569 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.3647 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 171.3315 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1609 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -68.447 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8106 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.6587 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.9689 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.4995 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3904 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.1402 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.2517 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 175.1694 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.8592 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.5859 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.8351 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -66.475 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.6303 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -63.9487 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 175.7411 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.714 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.6736 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.5433 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.8396 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.4519 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.3312 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.069 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 68.5434 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -171.2398 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -36.8884 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 74.4653 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -135.8691 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) -0.0799 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 102.8754 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -104.3843 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -102.9995 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) -0.0442 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 152.6961 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 104.2907 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -152.754 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) -0.0137 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) 105.3128 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,22) -74.2169 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) -160.4039 calculate D2E/DX2 analytically ! ! D68 D(8,7,19,22) 20.0664 calculate D2E/DX2 analytically ! ! D69 D(9,7,19,21) -5.5377 calculate D2E/DX2 analytically ! ! D70 D(9,7,19,22) 174.9326 calculate D2E/DX2 analytically ! ! D71 D(7,8,17,16) 18.49 calculate D2E/DX2 analytically ! ! D72 D(3,9,10,14) 36.7666 calculate D2E/DX2 analytically ! ! D73 D(7,9,10,14) -74.6008 calculate D2E/DX2 analytically ! ! D74 D(20,9,10,14) 135.7024 calculate D2E/DX2 analytically ! ! D75 D(3,9,20,21) -105.259 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,23) 74.2518 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,21) 5.5601 calculate D2E/DX2 analytically ! ! D78 D(7,9,20,23) -174.929 calculate D2E/DX2 analytically ! ! D79 D(10,9,20,21) 160.4478 calculate D2E/DX2 analytically ! ! D80 D(10,9,20,23) -20.0413 calculate D2E/DX2 analytically ! ! D81 D(9,10,14,13) -18.2573 calculate D2E/DX2 analytically ! ! D82 D(3,13,14,10) -35.8993 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,10) -151.3322 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,10) 90.1606 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) -0.0574 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 124.75 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -118.942 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -124.8675 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) -0.0601 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 116.2479 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 118.8239 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -116.3687 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) -0.0608 calculate D2E/DX2 analytically ! ! D94 D(2,16,17,8) 35.7538 calculate D2E/DX2 analytically ! ! D95 D(13,16,17,8) -90.3079 calculate D2E/DX2 analytically ! ! D96 D(18,16,17,8) 151.1832 calculate D2E/DX2 analytically ! ! D97 D(7,19,21,20) 9.1646 calculate D2E/DX2 analytically ! ! D98 D(22,19,21,20) -171.2543 calculate D2E/DX2 analytically ! ! D99 D(9,20,21,19) -9.1728 calculate D2E/DX2 analytically ! ! D100 D(23,20,21,19) 171.2629 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934451 0.703318 1.460298 2 6 0 -1.311436 1.365914 0.296416 3 6 0 -1.310493 -1.365380 0.299494 4 6 0 -0.933728 -0.699817 1.461792 5 1 0 -0.428644 1.244022 2.255687 6 1 0 -0.427384 -1.238414 2.258277 7 6 0 0.381826 0.696790 -1.056028 8 1 0 0.005728 1.342757 -1.837864 9 6 0 0.381672 -0.696979 -1.055924 10 1 0 0.004791 -1.342862 -1.837449 11 1 0 -1.157123 -2.440027 0.234652 12 1 0 -1.159316 2.440612 0.229382 13 6 0 -2.397494 -0.780249 -0.578851 14 1 0 -2.324459 -1.177760 -1.596647 15 1 0 -3.356895 -1.142692 -0.186631 16 6 0 -2.397527 0.777961 -0.581225 17 1 0 -2.323441 1.172383 -1.600154 18 1 0 -3.357341 1.141591 -0.191136 19 6 0 1.508648 1.141498 -0.206531 20 6 0 1.508506 -1.141936 -0.206699 21 8 0 2.069622 -0.000265 0.378011 22 8 0 1.937374 2.242007 0.015864 23 8 0 1.936872 -2.242532 0.015556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391320 0.000000 3 C 2.401746 2.731296 0.000000 4 C 1.403136 2.401668 1.391353 0.000000 5 H 1.086667 2.152422 3.378362 2.159604 0.000000 6 H 2.159678 3.378309 2.152402 1.086674 2.482438 7 C 2.839811 2.268032 2.992312 3.165535 3.453083 8 H 3.488652 2.508109 3.692525 3.992795 4.117716 9 C 3.166131 2.991816 2.268775 2.840630 3.923119 10 H 3.993014 3.690976 2.509383 3.489888 4.861440 11 H 3.381185 3.809569 1.087471 2.141053 4.264678 12 H 2.141007 1.087479 3.809638 3.381127 2.464066 13 C 2.915406 2.559615 1.515071 2.512629 4.001081 14 H 3.849089 3.328691 2.158397 3.393613 4.929464 15 H 3.462422 3.272666 2.115105 2.963980 4.498441 16 C 2.512763 1.515103 2.559535 2.915554 3.484506 17 H 3.393476 2.158376 3.327907 3.848629 4.296847 18 H 2.964745 2.115125 3.273409 3.463648 3.817683 19 C 2.989825 2.873359 3.806318 3.484099 3.134666 20 C 3.485955 3.807166 2.872789 2.990625 3.938107 21 O 3.269683 3.647555 3.646215 3.268649 3.363815 22 O 3.563893 3.376539 4.862338 4.357552 3.407466 23 O 4.360024 4.863257 3.375707 3.565377 4.771783 6 7 8 9 10 6 H 0.000000 7 C 3.922302 0.000000 8 H 4.860905 1.081661 0.000000 9 C 3.454222 1.393769 2.216594 0.000000 10 H 4.119788 2.216519 2.685619 1.081659 0.000000 11 H 2.464031 3.724760 4.467326 2.659265 2.616757 12 H 4.264665 2.658630 2.614597 3.724397 4.465603 13 C 3.484328 3.183388 3.444959 2.821045 2.769761 14 H 4.296861 3.336193 3.441070 2.801192 2.347477 15 H 3.816906 4.256475 4.495694 3.864093 3.750493 16 C 4.001250 2.820785 2.770157 3.181939 3.441965 17 H 4.928941 2.800131 2.347459 3.332917 3.435612 18 H 4.499855 3.863581 3.749989 4.255398 4.492971 19 C 3.935414 1.479574 2.227223 2.317659 3.330694 20 C 3.135775 2.317689 3.330577 1.479502 2.227302 21 O 3.362061 2.321855 3.312623 2.321800 3.312757 22 O 4.768000 2.440569 2.824219 3.493791 4.474476 23 O 3.409950 3.493719 4.474235 2.440379 2.824176 11 12 13 14 15 11 H 0.000000 12 H 4.880642 0.000000 13 C 2.226021 3.544047 0.000000 14 H 2.511901 4.217174 1.095106 0.000000 15 H 2.588350 4.224037 1.098022 1.747941 0.000000 16 C 3.543967 2.225906 1.558212 2.204828 2.182888 17 H 4.216197 2.512129 2.204839 2.350146 2.902696 18 H 4.224955 2.587587 2.182910 2.902016 2.284287 19 C 4.486457 2.999291 4.369174 4.690852 5.375075 20 C 2.997567 4.487994 3.940324 4.077359 4.865442 21 O 4.047823 4.050434 4.634553 4.959205 5.574141 22 O 5.616513 3.110389 5.317781 5.697211 6.287008 23 O 3.108024 5.618179 4.612843 4.678876 5.410591 16 17 18 19 20 16 C 0.000000 17 H 1.095114 0.000000 18 H 1.098016 1.747921 0.000000 19 C 3.940908 4.077750 4.866013 0.000000 20 C 4.368451 4.688455 5.375054 2.283434 0.000000 21 O 4.634780 4.958552 5.574916 1.400001 1.400053 22 O 4.614251 4.680828 5.411818 1.201826 3.418265 23 O 5.316629 5.694070 6.286788 3.418239 1.201751 21 22 23 21 O 0.000000 22 O 2.275176 0.000000 23 O 2.275249 4.484539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.934451 -0.703318 1.460298 2 6 0 1.311436 -1.365914 0.296416 3 6 0 1.310493 1.365380 0.299494 4 6 0 0.933728 0.699817 1.461792 5 1 0 0.428644 -1.244022 2.255687 6 1 0 0.427384 1.238414 2.258277 7 6 0 -0.381826 -0.696790 -1.056028 8 1 0 -0.005728 -1.342757 -1.837864 9 6 0 -0.381672 0.696979 -1.055924 10 1 0 -0.004791 1.342862 -1.837449 11 1 0 1.157123 2.440027 0.234652 12 1 0 1.159316 -2.440612 0.229382 13 6 0 2.397494 0.780249 -0.578851 14 1 0 2.324459 1.177760 -1.596647 15 1 0 3.356895 1.142692 -0.186631 16 6 0 2.397527 -0.777961 -0.581225 17 1 0 2.323441 -1.172383 -1.600154 18 1 0 3.357341 -1.141591 -0.191136 19 6 0 -1.508648 -1.141498 -0.206531 20 6 0 -1.508506 1.141936 -0.206699 21 8 0 -2.069622 0.000265 0.378011 22 8 0 -1.937374 -2.242007 0.015864 23 8 0 -1.936872 2.242532 0.015556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240979 0.8476418 0.6466716 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3548772449 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396602 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-02 4.89D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-07 1.37D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.50D-10 4.72D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.17D-13 1.25D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.15D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 398 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20130 -19.14545 -19.14543 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23152 -10.23149 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21691 -10.20983 -10.20931 -1.12095 -1.05649 Alpha occ. eigenvalues -- -1.01832 -0.87274 -0.81561 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68412 -0.64120 -0.62295 -0.61479 -0.57394 Alpha occ. eigenvalues -- -0.53479 -0.50386 -0.49400 -0.48971 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44483 -0.43822 -0.43492 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39954 -0.38856 -0.38175 -0.36457 Alpha occ. eigenvalues -- -0.35777 -0.34493 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05263 0.01824 0.05334 0.05759 Alpha virt. eigenvalues -- 0.09716 0.10257 0.10575 0.12022 0.13757 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16665 0.17507 0.17705 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22067 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27654 0.30572 0.32441 0.38990 Alpha virt. eigenvalues -- 0.39923 0.42224 0.44296 0.45561 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56250 0.57122 0.59325 0.61787 Alpha virt. eigenvalues -- 0.62008 0.63278 0.64373 0.65594 0.67819 Alpha virt. eigenvalues -- 0.70067 0.71689 0.72981 0.75264 0.77414 Alpha virt. eigenvalues -- 0.77520 0.78680 0.81831 0.82096 0.82293 Alpha virt. eigenvalues -- 0.82947 0.83573 0.84460 0.85552 0.86018 Alpha virt. eigenvalues -- 0.86575 0.87611 0.89304 0.90773 0.92056 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97257 0.99756 1.03099 Alpha virt. eigenvalues -- 1.04348 1.04432 1.07563 1.07797 1.08168 Alpha virt. eigenvalues -- 1.14945 1.15944 1.18249 1.19676 1.23762 Alpha virt. eigenvalues -- 1.24280 1.31777 1.35069 1.35627 1.37401 Alpha virt. eigenvalues -- 1.38480 1.40368 1.43684 1.45296 1.48598 Alpha virt. eigenvalues -- 1.50212 1.51620 1.52382 1.61587 1.63358 Alpha virt. eigenvalues -- 1.69139 1.71429 1.72022 1.73008 1.76303 Alpha virt. eigenvalues -- 1.77754 1.77919 1.79646 1.80457 1.82031 Alpha virt. eigenvalues -- 1.82445 1.84874 1.85989 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92878 1.95316 1.96031 1.98625 2.01074 Alpha virt. eigenvalues -- 2.04055 2.05348 2.07172 2.08682 2.08811 Alpha virt. eigenvalues -- 2.13514 2.14471 2.22474 2.22558 2.26000 Alpha virt. eigenvalues -- 2.26695 2.29477 2.29541 2.31460 2.37114 Alpha virt. eigenvalues -- 2.37555 2.38760 2.41442 2.42269 2.46725 Alpha virt. eigenvalues -- 2.52132 2.58001 2.58146 2.62349 2.64344 Alpha virt. eigenvalues -- 2.65790 2.67076 2.67356 2.69209 2.69761 Alpha virt. eigenvalues -- 2.72637 2.81357 2.83403 2.89746 2.92083 Alpha virt. eigenvalues -- 2.99335 3.03258 3.08471 3.14576 3.23693 Alpha virt. eigenvalues -- 4.03880 4.09576 4.10943 4.17761 4.30266 Alpha virt. eigenvalues -- 4.34166 4.40749 4.41724 4.50904 4.54855 Alpha virt. eigenvalues -- 4.55476 4.74074 4.93955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895985 0.546464 -0.042797 0.512249 0.372197 -0.045382 2 C 0.546464 4.989230 -0.021651 -0.042797 -0.047011 0.005497 3 C -0.042797 -0.021651 4.989251 0.546448 0.005499 -0.047007 4 C 0.512249 -0.042797 0.546448 4.896074 -0.045387 0.372189 5 H 0.372197 -0.047011 0.005499 -0.045387 0.557627 -0.006168 6 H -0.045382 0.005497 -0.047007 0.372189 -0.006168 0.557652 7 C -0.003743 0.100683 -0.018677 -0.030012 0.000662 -0.000076 8 H 0.000290 -0.009902 0.000945 0.000619 -0.000073 0.000007 9 C -0.030022 -0.018708 0.100575 -0.003732 -0.000077 0.000665 10 H 0.000617 0.000943 -0.009876 0.000293 0.000007 -0.000073 11 H 0.006668 0.000227 0.364727 -0.038220 -0.000121 -0.006572 12 H -0.038220 0.364729 0.000227 0.006669 -0.006572 -0.000121 13 C -0.028347 -0.031956 0.372833 -0.031239 -0.000087 0.005055 14 H 0.000742 0.001405 -0.033833 0.003596 0.000012 -0.000151 15 H 0.001669 0.001679 -0.035610 -0.005812 -0.000002 -0.000088 16 C -0.031217 0.372798 -0.031947 -0.028372 0.005055 -0.000086 17 H 0.003592 -0.033853 0.001397 0.000743 -0.000151 0.000013 18 H -0.005796 -0.035582 0.001686 0.001664 -0.000088 -0.000002 19 C -0.002568 -0.005527 0.000232 -0.000922 0.001556 -0.000066 20 C -0.000905 0.000235 -0.005465 -0.002579 -0.000065 0.001550 21 O 0.003571 -0.002016 -0.002037 0.003611 -0.000307 -0.000305 22 O -0.002275 -0.002585 0.000023 0.000144 0.000302 0.000002 23 O 0.000144 0.000023 -0.002602 -0.002273 0.000002 0.000297 7 8 9 10 11 12 1 C -0.003743 0.000290 -0.030022 0.000617 0.006668 -0.038220 2 C 0.100683 -0.009902 -0.018708 0.000943 0.000227 0.364729 3 C -0.018677 0.000945 0.100575 -0.009876 0.364727 0.000227 4 C -0.030012 0.000619 -0.003732 0.000293 -0.038220 0.006669 5 H 0.000662 -0.000073 -0.000077 0.000007 -0.000121 -0.006572 6 H -0.000076 0.000007 0.000665 -0.000073 -0.006572 -0.000121 7 C 5.397053 0.356136 0.368488 -0.030408 0.001414 -0.013633 8 H 0.356136 0.527647 -0.030389 -0.002606 -0.000042 -0.000245 9 C 0.368488 -0.030389 5.397011 0.356151 -0.013638 0.001418 10 H -0.030408 -0.002606 0.356151 0.527705 -0.000239 -0.000042 11 H 0.001414 -0.000042 -0.013638 -0.000239 0.559414 -0.000004 12 H -0.013633 -0.000245 0.001418 -0.000042 -0.000004 0.559495 13 C -0.010349 -0.000387 -0.012718 -0.003130 -0.045631 0.004710 14 H 0.001196 -0.000242 -0.005206 0.004557 -0.001305 -0.000142 15 H 0.000186 0.000014 0.002100 0.000061 -0.000715 -0.000094 16 C -0.012765 -0.003150 -0.010373 -0.000390 0.004710 -0.045647 17 H -0.005210 0.004563 0.001202 -0.000243 -0.000143 -0.001295 18 H 0.002101 0.000061 0.000187 0.000014 -0.000094 -0.000722 19 C 0.325351 -0.026615 -0.030460 0.003716 -0.000021 -0.000208 20 C -0.030416 0.003712 0.325425 -0.026621 -0.000204 -0.000021 21 O -0.099402 0.002653 -0.099379 0.002654 0.000071 0.000070 22 O -0.074156 0.000417 0.003664 -0.000034 0.000000 0.002763 23 O 0.003666 -0.000034 -0.074184 0.000415 0.002783 0.000000 13 14 15 16 17 18 1 C -0.028347 0.000742 0.001669 -0.031217 0.003592 -0.005796 2 C -0.031956 0.001405 0.001679 0.372798 -0.033853 -0.035582 3 C 0.372833 -0.033833 -0.035610 -0.031947 0.001397 0.001686 4 C -0.031239 0.003596 -0.005812 -0.028372 0.000743 0.001664 5 H -0.000087 0.000012 -0.000002 0.005055 -0.000151 -0.000088 6 H 0.005055 -0.000151 -0.000088 -0.000086 0.000013 -0.000002 7 C -0.010349 0.001196 0.000186 -0.012765 -0.005210 0.002101 8 H -0.000387 -0.000242 0.000014 -0.003150 0.004563 0.000061 9 C -0.012718 -0.005206 0.002100 -0.010373 0.001202 0.000187 10 H -0.003130 0.004557 0.000061 -0.000390 -0.000243 0.000014 11 H -0.045631 -0.001305 -0.000715 0.004710 -0.000143 -0.000094 12 H 0.004710 -0.000142 -0.000094 -0.045647 -0.001295 -0.000722 13 C 5.061438 0.364464 0.375145 0.327563 -0.029474 -0.032118 14 H 0.364464 0.587022 -0.037924 -0.029476 -0.009554 0.004229 15 H 0.375145 -0.037924 0.570714 -0.032135 0.004237 -0.011442 16 C 0.327563 -0.029476 -0.032135 5.061554 0.364432 0.375142 17 H -0.029474 -0.009554 0.004237 0.364432 0.587079 -0.037925 18 H -0.032118 0.004229 -0.011442 0.375142 -0.037925 0.570666 19 C 0.000133 -0.000019 0.000002 0.000745 0.000256 -0.000028 20 C 0.000739 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000008 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.002568 -0.000905 0.003571 -0.002275 0.000144 2 C -0.005527 0.000235 -0.002016 -0.002585 0.000023 3 C 0.000232 -0.005465 -0.002037 0.000023 -0.002602 4 C -0.000922 -0.002579 0.003611 0.000144 -0.002273 5 H 0.001556 -0.000065 -0.000307 0.000302 0.000002 6 H -0.000066 0.001550 -0.000305 0.000002 0.000297 7 C 0.325351 -0.030416 -0.099402 -0.074156 0.003666 8 H -0.026615 0.003712 0.002653 0.000417 -0.000034 9 C -0.030460 0.325425 -0.099379 0.003664 -0.074184 10 H 0.003716 -0.026621 0.002654 -0.000034 0.000415 11 H -0.000021 -0.000204 0.000071 0.000000 0.002783 12 H -0.000208 -0.000021 0.000070 0.002763 0.000000 13 C 0.000133 0.000739 -0.000007 0.000000 0.000089 14 H -0.000019 0.000255 0.000000 0.000000 0.000004 15 H 0.000002 -0.000028 0.000000 0.000000 -0.000001 16 C 0.000745 0.000133 -0.000008 0.000089 0.000000 17 H 0.000256 -0.000019 0.000000 0.000004 0.000000 18 H -0.000028 0.000002 0.000000 -0.000001 0.000000 19 C 4.305948 -0.025573 0.215587 0.610084 0.000058 20 C -0.025573 4.305809 0.215496 0.000059 0.610145 21 O 0.215587 0.215496 8.360614 -0.065101 -0.065080 22 O 0.610084 0.000059 -0.065101 7.984697 -0.000027 23 O 0.000058 0.610145 -0.065080 -0.000027 7.984634 Mulliken charges: 1 1 C -0.112917 2 C -0.132324 3 C -0.132340 4 C -0.112952 5 H 0.163192 6 H 0.163171 7 C -0.228089 8 H 0.176621 9 C -0.228003 10 H 0.176529 11 H 0.166936 12 H 0.166885 13 C -0.286727 14 H 0.150370 15 H 0.168043 16 C -0.286656 17 H 0.150350 18 H 0.168048 19 C 0.628339 20 C 0.628336 21 O -0.470685 22 O -0.458068 23 O -0.458059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050275 2 C 0.034561 3 C 0.034596 4 C 0.050219 7 C -0.051468 9 C -0.051474 13 C 0.031685 16 C 0.031742 19 C 0.628339 20 C 0.628336 21 O -0.470685 22 O -0.458068 23 O -0.458059 APT charges: 1 1 C -0.451545 2 C -0.521129 3 C -0.520878 4 C -0.451819 5 H 0.499581 6 H 0.499485 7 C -0.567932 8 H 0.522809 9 C -0.567709 10 H 0.522662 11 H 0.504723 12 H 0.504956 13 C -0.989750 14 H 0.428295 15 H 0.630774 16 C -0.989583 17 H 0.427951 18 H 0.630980 19 C -0.389739 20 C -0.389829 21 O -0.173156 22 O 0.420373 23 O 0.420481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048036 2 C -0.016173 3 C -0.016156 4 C 0.047666 7 C -0.045123 9 C -0.045047 13 C 0.069319 16 C 0.069348 19 C -0.389739 20 C -0.389829 21 O -0.173156 22 O 0.420373 23 O 0.420481 Electronic spatial extent (au): = 1920.0125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9154 Y= -0.0015 Z= -1.5515 Tot= 6.1155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1780 YY= -82.0844 ZZ= -69.1616 XY= 0.0000 XZ= 0.6942 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7034 YY= -4.6097 ZZ= 8.3131 XY= 0.0000 XZ= 0.6942 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8001 YYY= -0.0155 ZZZ= 1.7480 XYY= 27.6265 XXY= 0.0059 XXZ= -9.5777 XZZ= -7.9257 YZZ= -0.0028 YYZ= -0.9984 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.9070 YYYY= -846.8903 ZZZZ= -371.7453 XXXY= -0.0149 XXXZ= 3.5461 YYYX= 0.0046 YYYZ= 0.0124 ZZZX= -14.3697 ZZZY= -0.0086 XXYY= -393.5100 XXZZ= -282.8246 YYZZ= -183.2112 XXYZ= 0.0165 YYXZ= -1.2377 ZZXY= 0.0063 N-N= 8.133548772449D+02 E-N=-3.054080087835D+03 KE= 6.070999438304D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.089 -0.041 232.695 16.747 -0.012 170.737 Calling FoFJK, ICntrl= 100147 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 -0.000008379 -0.000030985 -0.000061714 2 6 -0.000004148 -0.000053180 0.000075036 3 6 0.000004348 0.000095778 0.000111161 4 6 -0.000031045 -0.000031797 -0.000098520 5 1 -0.000018505 0.000010426 0.000002633 6 1 -0.000011107 0.000004795 0.000002870 7 6 0.000027095 0.000168792 0.000017931 8 1 0.000016518 0.000007866 -0.000001813 9 6 0.000027253 -0.000134046 0.000014186 10 1 0.000021085 -0.000021842 0.000012001 11 1 -0.000000500 -0.000008162 -0.000006188 12 1 0.000007073 0.000006634 -0.000002652 13 6 0.000008905 -0.000014328 -0.000013001 14 1 0.000001729 -0.000003057 -0.000011765 15 1 0.000002708 0.000001425 -0.000006745 16 6 0.000011812 0.000018321 -0.000005924 17 1 0.000000953 0.000005076 -0.000010935 18 1 0.000001468 -0.000005599 -0.000007920 19 6 0.000116208 0.000166605 0.000031226 20 6 0.000006852 -0.000078027 0.000021370 21 8 -0.000055542 -0.000003462 -0.000036117 22 8 -0.000104908 -0.000123794 -0.000028122 23 8 -0.000019873 0.000022560 0.000003002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168792 RMS 0.000051062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157621 RMS 0.000022110 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00950 0.01010 0.01312 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02540 0.02738 0.03209 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04334 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06175 0.06993 Eigenvalues --- 0.07069 0.08936 0.10738 0.11593 0.11920 Eigenvalues --- 0.12829 0.13181 0.14771 0.17186 0.21505 Eigenvalues --- 0.21664 0.23676 0.24207 0.25663 0.26981 Eigenvalues --- 0.29031 0.30254 0.30326 0.32819 0.33086 Eigenvalues --- 0.33519 0.33742 0.35318 0.35779 0.35904 Eigenvalues --- 0.35943 0.36069 0.36163 0.40416 0.41801 Eigenvalues --- 0.43698 0.90836 0.91739 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D33 D61 1 0.52969 0.52936 -0.14370 0.14362 0.13933 D63 D20 D46 D6 D34 1 -0.13900 0.13633 -0.13628 -0.13131 0.13130 RFO step: Lambda0=3.803380829D-09 Lambda=-3.58554965D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084375 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62921 -0.00006 0.00000 -0.00014 -0.00014 2.62908 R2 2.65154 -0.00002 0.00000 -0.00012 -0.00012 2.65142 R3 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R4 4.28596 0.00000 0.00000 0.00051 0.00051 4.28647 R5 2.05504 0.00001 0.00000 0.00002 0.00002 2.05506 R6 2.86313 -0.00001 0.00000 -0.00004 -0.00004 2.86308 R7 2.62928 -0.00010 0.00000 -0.00020 -0.00020 2.62908 R8 4.28736 0.00000 0.00000 -0.00076 -0.00076 4.28661 R9 2.05502 0.00001 0.00000 0.00003 0.00003 2.05506 R10 2.86307 -0.00001 0.00000 0.00001 0.00001 2.86308 R11 2.05352 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R13 2.63384 0.00014 0.00000 0.00039 0.00039 2.63424 R14 2.79599 -0.00004 0.00000 -0.00013 -0.00013 2.79585 R15 4.43605 0.00001 0.00000 0.00057 0.00057 4.43663 R16 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R17 2.79585 -0.00003 0.00000 -0.00001 -0.00001 2.79584 R18 4.43609 0.00000 0.00000 0.00040 0.00040 4.43649 R19 2.06945 0.00001 0.00000 0.00002 0.00002 2.06947 R20 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R21 2.94459 0.00001 0.00000 0.00003 0.00003 2.94463 R22 2.06946 0.00001 0.00000 0.00000 0.00000 2.06947 R23 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R24 2.64562 0.00001 0.00000 0.00007 0.00007 2.64569 R25 2.27112 -0.00016 0.00000 -0.00018 -0.00018 2.27094 R26 2.64572 0.00002 0.00000 -0.00001 -0.00001 2.64571 R27 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 A1 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 A2 2.09608 -0.00001 0.00000 -0.00004 -0.00004 2.09604 A3 2.09043 0.00001 0.00000 0.00010 0.00010 2.09053 A4 1.72748 0.00001 0.00000 0.00015 0.00015 1.72763 A5 2.07636 0.00001 0.00000 0.00000 0.00000 2.07636 A6 2.08747 -0.00001 0.00000 -0.00004 -0.00004 2.08744 A7 1.72173 -0.00001 0.00000 -0.00012 -0.00012 1.72161 A8 1.64614 0.00001 0.00000 -0.00009 -0.00009 1.64605 A9 2.03540 0.00000 0.00000 0.00007 0.00007 2.03547 A10 1.72761 0.00001 0.00000 0.00000 0.00000 1.72761 A11 2.07640 0.00000 0.00000 -0.00004 -0.00004 2.07636 A12 2.08729 0.00000 0.00000 0.00016 0.00016 2.08745 A13 1.72169 -0.00001 0.00000 -0.00007 -0.00007 1.72162 A14 1.64585 0.00000 0.00000 0.00015 0.00015 1.64601 A15 2.03563 0.00000 0.00000 -0.00016 -0.00016 2.03547 A16 2.06841 0.00001 0.00000 -0.00004 -0.00004 2.06836 A17 2.09054 -0.00001 0.00000 -0.00001 -0.00001 2.09054 A18 2.09599 0.00000 0.00000 0.00004 0.00004 2.09603 A19 1.56604 0.00001 0.00000 0.00049 0.00049 1.56653 A20 1.87014 -0.00003 0.00000 -0.00015 -0.00015 1.86999 A21 1.70877 0.00000 0.00000 -0.00056 -0.00056 1.70821 A22 2.21082 0.00001 0.00000 0.00004 0.00004 2.21086 A23 2.09475 -0.00001 0.00000 -0.00003 -0.00003 2.09473 A24 1.87612 0.00000 0.00000 0.00005 0.00005 1.87618 A25 1.80129 -0.00001 0.00000 0.00037 0.00037 1.80166 A26 1.86998 -0.00002 0.00000 -0.00001 -0.00001 1.86997 A27 1.56666 0.00001 0.00000 -0.00013 -0.00013 1.56652 A28 1.70777 0.00000 0.00000 0.00044 0.00044 1.70820 A29 2.21069 0.00001 0.00000 0.00018 0.00018 2.21087 A30 1.87623 0.00000 0.00000 -0.00005 -0.00005 1.87618 A31 2.09499 -0.00001 0.00000 -0.00026 -0.00026 2.09473 A32 1.80247 -0.00001 0.00000 -0.00080 -0.00080 1.80167 A33 1.92919 0.00000 0.00000 0.00002 0.00002 1.92921 A34 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86742 A35 1.96829 -0.00001 0.00000 -0.00004 -0.00004 1.96825 A36 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A37 1.94075 0.00002 0.00000 0.00008 0.00008 1.94083 A38 1.90775 -0.00001 0.00000 -0.00003 -0.00003 1.90771 A39 1.75895 0.00000 0.00000 0.00021 0.00021 1.75915 A40 1.96835 -0.00001 0.00000 -0.00009 -0.00009 1.96825 A41 1.92912 0.00000 0.00000 0.00010 0.00010 1.92922 A42 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A43 1.94076 0.00002 0.00000 0.00006 0.00006 1.94082 A44 1.90779 -0.00001 0.00000 -0.00007 -0.00007 1.90771 A45 1.84462 0.00000 0.00000 0.00004 0.00004 1.84465 A46 1.75939 0.00001 0.00000 -0.00031 -0.00031 1.75909 A47 1.87524 -0.00003 0.00000 -0.00009 -0.00009 1.87515 A48 2.28253 -0.00004 0.00000 -0.00013 -0.00013 2.28241 A49 2.12538 0.00007 0.00000 0.00022 0.00022 2.12560 A50 1.87520 -0.00004 0.00000 -0.00005 -0.00005 1.87515 A51 2.28243 0.00001 0.00000 -0.00002 -0.00002 2.28241 A52 2.12552 0.00003 0.00000 0.00007 0.00007 2.12559 A53 1.90717 0.00007 0.00000 0.00019 0.00019 1.90737 D1 -1.13139 -0.00002 0.00000 0.00005 0.00005 -1.13135 D2 -2.96671 -0.00001 0.00000 0.00010 0.00010 -2.96660 D3 0.61775 -0.00001 0.00000 0.00002 0.00002 0.61777 D4 1.75617 0.00000 0.00000 0.00045 0.00045 1.75662 D5 -0.07914 0.00001 0.00000 0.00050 0.00050 -0.07864 D6 -2.77787 0.00001 0.00000 0.00042 0.00042 -2.77745 D7 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D8 2.88839 0.00001 0.00000 0.00039 0.00039 2.88878 D9 -2.88881 -0.00001 0.00000 0.00003 0.00003 -2.88878 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.05472 -0.00001 0.00000 -0.00109 -0.00109 -3.05582 D12 0.98439 -0.00002 0.00000 -0.00129 -0.00129 0.98311 D13 -0.95518 -0.00001 0.00000 -0.00108 -0.00108 -0.95626 D14 -0.93711 0.00000 0.00000 -0.00109 -0.00109 -0.93820 D15 3.10201 -0.00001 0.00000 -0.00128 -0.00128 3.10073 D16 1.16244 -0.00001 0.00000 -0.00108 -0.00108 1.16136 D17 1.11844 0.00000 0.00000 -0.00106 -0.00106 1.11738 D18 -1.12562 -0.00001 0.00000 -0.00125 -0.00125 -1.12688 D19 -3.06519 -0.00001 0.00000 -0.00105 -0.00105 -3.06625 D20 -0.58405 0.00001 0.00000 -0.00077 -0.00077 -0.58482 D21 -2.76869 0.00000 0.00000 -0.00086 -0.00086 -2.76955 D22 1.51421 0.00000 0.00000 -0.00093 -0.00093 1.51328 D23 1.21150 0.00002 0.00000 -0.00065 -0.00065 1.21085 D24 -0.97314 0.00001 0.00000 -0.00074 -0.00074 -0.97388 D25 -2.97343 0.00001 0.00000 -0.00082 -0.00082 -2.97424 D26 2.99030 0.00001 0.00000 -0.00083 -0.00083 2.98947 D27 0.80566 0.00000 0.00000 -0.00092 -0.00092 0.80474 D28 -1.19463 0.00000 0.00000 -0.00099 -0.00099 -1.19562 D29 1.13116 0.00001 0.00000 0.00015 0.00015 1.13131 D30 -1.75683 0.00001 0.00000 0.00017 0.00017 -1.75666 D31 2.96652 0.00001 0.00000 0.00005 0.00005 2.96657 D32 0.07853 0.00000 0.00000 0.00007 0.00007 0.07860 D33 -0.61768 0.00000 0.00000 -0.00007 -0.00007 -0.61775 D34 2.77752 0.00000 0.00000 -0.00005 -0.00005 2.77747 D35 -0.98178 0.00000 0.00000 -0.00130 -0.00130 -0.98308 D36 3.05728 -0.00001 0.00000 -0.00144 -0.00144 3.05584 D37 0.95747 0.00000 0.00000 -0.00119 -0.00119 0.95628 D38 -3.09946 0.00000 0.00000 -0.00124 -0.00124 -3.10070 D39 0.93960 -0.00001 0.00000 -0.00138 -0.00138 0.93822 D40 -1.16021 0.00000 0.00000 -0.00113 -0.00113 -1.16134 D41 1.12801 0.00001 0.00000 -0.00110 -0.00110 1.12691 D42 -1.11612 0.00000 0.00000 -0.00124 -0.00124 -1.11736 D43 3.06726 0.00001 0.00000 -0.00099 -0.00099 3.06627 D44 2.77008 0.00001 0.00000 -0.00062 -0.00062 2.76946 D45 -1.51274 0.00000 0.00000 -0.00063 -0.00063 -1.51337 D46 0.58544 -0.00001 0.00000 -0.00071 -0.00071 0.58473 D47 0.97458 -0.00001 0.00000 -0.00074 -0.00074 0.97384 D48 2.97495 -0.00001 0.00000 -0.00075 -0.00075 2.97420 D49 -1.21006 -0.00002 0.00000 -0.00083 -0.00083 -1.21089 D50 -0.80406 0.00001 0.00000 -0.00071 -0.00071 -0.80477 D51 1.19631 0.00000 0.00000 -0.00072 -0.00072 1.19559 D52 -2.98870 -0.00001 0.00000 -0.00080 -0.00080 -2.98950 D53 -0.64382 0.00001 0.00000 0.00106 0.00106 -0.64276 D54 1.29967 -0.00001 0.00000 0.00127 0.00127 1.30093 D55 -2.37136 0.00000 0.00000 0.00143 0.00143 -2.36993 D56 -0.00139 0.00000 0.00000 0.00138 0.00138 -0.00001 D57 1.79551 0.00000 0.00000 0.00129 0.00129 1.79680 D58 -1.82185 0.00001 0.00000 0.00092 0.00092 -1.82093 D59 -1.79768 0.00000 0.00000 0.00084 0.00084 -1.79684 D60 -0.00077 0.00000 0.00000 0.00074 0.00074 -0.00003 D61 2.66505 0.00001 0.00000 0.00037 0.00037 2.66542 D62 1.82022 0.00000 0.00000 0.00071 0.00071 1.82093 D63 -2.66606 0.00000 0.00000 0.00062 0.00062 -2.66544 D64 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00001 D65 1.83806 -0.00002 0.00000 -0.00041 -0.00041 1.83764 D66 -1.29533 0.00000 0.00000 0.00000 0.00000 -1.29533 D67 -2.79958 -0.00001 0.00000 -0.00018 -0.00018 -2.79975 D68 0.35022 0.00001 0.00000 0.00023 0.00023 0.35046 D69 -0.09665 0.00000 0.00000 -0.00004 -0.00004 -0.09669 D70 3.05315 0.00002 0.00000 0.00037 0.00037 3.05352 D71 0.32271 -0.00001 0.00000 -0.00202 -0.00202 0.32069 D72 0.64170 0.00000 0.00000 0.00106 0.00106 0.64275 D73 -1.30203 0.00001 0.00000 0.00112 0.00112 -1.30091 D74 2.36845 0.00000 0.00000 0.00146 0.00146 2.36992 D75 -1.83712 0.00001 0.00000 -0.00051 -0.00051 -1.83763 D76 1.29594 0.00001 0.00000 -0.00058 -0.00058 1.29536 D77 0.09704 -0.00001 0.00000 -0.00036 -0.00036 0.09668 D78 -3.05309 -0.00001 0.00000 -0.00043 -0.00043 -3.05352 D79 2.80034 0.00000 0.00000 -0.00057 -0.00057 2.79978 D80 -0.34979 0.00000 0.00000 -0.00064 -0.00064 -0.35042 D81 -0.31865 0.00000 0.00000 -0.00204 -0.00204 -0.32069 D82 -0.62656 0.00000 0.00000 0.00130 0.00130 -0.62526 D83 -2.64124 0.00000 0.00000 0.00133 0.00133 -2.63992 D84 1.57360 0.00001 0.00000 0.00133 0.00133 1.57493 D85 -0.00100 0.00000 0.00000 0.00105 0.00105 0.00005 D86 2.17730 0.00001 0.00000 0.00117 0.00117 2.17847 D87 -2.07593 0.00001 0.00000 0.00120 0.00120 -2.07473 D88 -2.17935 0.00000 0.00000 0.00100 0.00100 -2.17835 D89 -0.00105 0.00000 0.00000 0.00111 0.00111 0.00006 D90 2.02891 0.00000 0.00000 0.00115 0.00115 2.03005 D91 2.07387 -0.00001 0.00000 0.00097 0.00097 2.07484 D92 -2.03102 0.00000 0.00000 0.00109 0.00109 -2.02993 D93 -0.00106 0.00000 0.00000 0.00112 0.00112 0.00006 D94 0.62402 0.00000 0.00000 0.00122 0.00122 0.62524 D95 -1.57617 -0.00001 0.00000 0.00122 0.00122 -1.57495 D96 2.63865 0.00000 0.00000 0.00125 0.00125 2.63990 D97 0.15995 0.00000 0.00000 -0.00017 -0.00017 0.15978 D98 -2.98895 -0.00002 0.00000 -0.00054 -0.00054 -2.98949 D99 -0.16010 0.00000 0.00000 0.00032 0.00032 -0.15978 D100 2.98910 0.00001 0.00000 0.00038 0.00038 2.98948 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004140 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-1.773758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934100 0.702772 1.460387 2 6 0 -1.311055 1.365773 0.296813 3 6 0 -1.310710 -1.365347 0.299101 4 6 0 -0.933923 -0.700299 1.461561 5 1 0 -0.428238 1.243198 2.255935 6 1 0 -0.427928 -1.239269 2.258011 7 6 0 0.381660 0.696334 -1.056611 8 1 0 0.005254 1.341663 -1.838833 9 6 0 0.381864 -0.697643 -1.055482 10 1 0 0.005627 -1.344358 -1.836638 11 1 0 -1.157783 -2.440063 0.234053 12 1 0 -1.158433 2.440423 0.229981 13 6 0 -2.397355 -0.779778 -0.579402 14 1 0 -2.323811 -1.176641 -1.597424 15 1 0 -3.356888 -1.142579 -0.187849 16 6 0 -2.397578 0.778450 -0.580674 17 1 0 -2.324211 1.173664 -1.599350 18 1 0 -3.357191 1.141613 -0.189653 19 6 0 1.508354 1.142005 -0.207572 20 6 0 1.508674 -1.141613 -0.205717 21 8 0 2.069596 0.000755 0.377805 22 8 0 1.936421 2.242814 0.014101 23 8 0 1.937062 -2.241934 0.017747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391248 0.000000 3 C 2.401569 2.731121 0.000000 4 C 1.403072 2.401566 1.391247 0.000000 5 H 1.086671 2.152336 3.378234 2.159613 0.000000 6 H 2.159615 3.378233 2.152332 1.086671 2.482468 7 C 2.840167 2.268302 2.992090 3.165839 3.453688 8 H 3.489330 2.508832 3.691940 3.993027 4.118827 9 C 3.165836 2.992050 2.268375 2.840212 3.922832 10 H 3.993019 3.691893 2.508897 3.489366 4.861361 11 H 3.381026 3.809438 1.087489 2.140949 4.264581 12 H 2.140948 1.087489 3.809442 3.381025 2.463945 13 C 2.915443 2.559529 1.515076 2.512663 4.001123 14 H 3.848857 3.328315 2.158423 3.393534 4.929218 15 H 3.462933 3.272944 2.115087 2.964274 4.499000 16 C 2.512653 1.515079 2.559521 2.915426 3.484342 17 H 3.393543 2.158431 3.328344 3.848871 4.296832 18 H 2.964217 2.115081 3.272890 3.462857 3.817065 19 C 2.990083 2.872898 3.806659 3.484940 3.135203 20 C 3.484940 3.806625 2.872947 2.990126 3.936837 21 O 3.269098 3.646730 3.646765 3.269118 3.363066 22 O 3.564178 3.375682 4.862500 4.358432 3.408323 23 O 4.358449 4.862478 3.375735 3.564238 4.769725 6 7 8 9 10 6 H 0.000000 7 C 3.922846 0.000000 8 H 4.861377 1.081666 0.000000 9 C 3.453745 1.393977 2.216809 0.000000 10 H 4.118879 2.216814 2.686021 1.081665 0.000000 11 H 2.463940 3.724606 4.466650 2.658842 2.615694 12 H 4.264584 2.658769 2.615613 3.724565 4.466599 13 C 3.484349 3.182697 3.443720 2.820896 2.770147 14 H 4.296822 3.334680 3.438703 2.800682 2.347687 15 H 3.817118 4.255948 4.494575 3.863809 3.750431 16 C 4.001106 2.820891 2.770158 3.182701 3.443712 17 H 4.929236 2.800740 2.347761 3.334729 3.438733 18 H 4.498916 3.863794 3.750447 4.255943 4.494569 19 C 3.936846 1.479503 2.227147 2.317808 3.330772 20 C 3.135271 2.317807 3.330765 1.479497 2.227141 21 O 3.363103 2.321747 3.312556 2.321748 3.312560 22 O 4.769715 2.440349 2.823976 3.493843 4.474483 23 O 3.408416 3.493843 4.474476 2.440348 2.823973 11 12 13 14 15 11 H 0.000000 12 H 4.880488 0.000000 13 C 2.225937 3.543970 0.000000 14 H 2.512004 4.216713 1.095115 0.000000 15 H 2.587959 4.224416 1.098018 1.747945 0.000000 16 C 3.543966 2.225938 1.558228 2.204904 2.182874 17 H 4.216746 2.512005 2.204899 2.350306 2.902368 18 H 4.224373 2.587961 2.182873 2.902412 2.284192 19 C 4.487152 2.998181 4.368761 4.689701 5.374969 20 C 2.998227 4.487123 3.940511 4.077502 4.865596 21 O 4.048979 4.048951 4.634558 4.958812 5.574398 22 O 5.617100 3.108660 5.316946 5.695548 6.286556 23 O 3.108715 5.617081 4.613205 4.679601 5.410801 16 17 18 19 20 16 C 0.000000 17 H 1.095115 0.000000 18 H 1.098017 1.747947 0.000000 19 C 3.940518 4.077572 4.865578 0.000000 20 C 4.368758 4.689747 5.374944 2.283619 0.000000 21 O 4.634559 4.958870 5.574369 1.400040 1.400049 22 O 4.613206 4.679667 5.410775 1.201732 3.418425 23 O 5.316948 5.695591 6.286535 3.418422 1.201732 21 22 23 21 O 0.000000 22 O 2.275268 0.000000 23 O 2.275272 4.484750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.933937 -0.701561 1.460973 2 6 0 1.310812 -1.365564 0.297945 3 6 0 1.310860 1.365557 0.298007 4 6 0 0.933962 0.701511 1.461003 5 1 0 0.427986 -1.241266 2.256954 6 1 0 0.428034 1.241202 2.257008 7 6 0 -0.381789 -0.696984 -1.056048 8 1 0 -0.005465 -1.343003 -1.837738 9 6 0 -0.381791 0.696994 -1.056054 10 1 0 -0.005451 1.343018 -1.837731 11 1 0 1.158089 2.440242 0.232082 12 1 0 1.158035 -2.440246 0.231986 13 6 0 2.397433 0.779116 -0.580003 14 1 0 2.323960 1.175161 -1.598349 15 1 0 3.357013 1.142098 -0.188733 16 6 0 2.397431 -0.779112 -0.580006 17 1 0 2.324020 -1.175146 -1.598360 18 1 0 3.356987 -1.142095 -0.188677 19 6 0 -1.508558 -1.141801 -0.206661 20 6 0 -1.508549 1.141818 -0.206666 21 8 0 -2.069644 0.000007 0.377779 22 8 0 -1.936787 -2.242367 0.015903 23 8 0 -1.936781 2.242383 0.015895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240538 0.8477408 0.6467122 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3688286405 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ENDOTS_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000268 0.000004 0.000014 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396768 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 -0.000005885 -0.000000942 -0.000000362 2 6 -0.000002499 0.000000425 -0.000002946 3 6 -0.000000455 0.000000466 -0.000002220 4 6 -0.000005906 -0.000000882 -0.000002211 5 1 -0.000008951 0.000000251 0.000000740 6 1 -0.000008827 0.000000233 0.000000695 7 6 0.000002999 -0.000000086 0.000002976 8 1 0.000006961 -0.000000028 0.000002424 9 6 0.000004434 -0.000000224 0.000004451 10 1 0.000006293 -0.000000016 0.000002266 11 1 -0.000001339 -0.000000011 -0.000001966 12 1 -0.000001096 0.000000027 -0.000002156 13 6 0.000001671 0.000000059 -0.000006528 14 1 0.000005448 0.000000293 -0.000006471 15 1 0.000000507 0.000000081 -0.000010227 16 6 0.000002059 -0.000000002 -0.000007002 17 1 0.000006008 0.000000262 -0.000006506 18 1 0.000000226 0.000000088 -0.000010605 19 6 0.000000158 0.000000493 0.000008139 20 6 0.000000783 0.000000555 0.000008111 21 8 -0.000001786 -0.000000957 0.000010133 22 8 -0.000000388 -0.000000062 0.000009437 23 8 -0.000000414 -0.000000021 0.000009829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010605 RMS 0.000004367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000934 RMS 0.000000159 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02137 0.00094 0.00211 0.00516 0.00590 Eigenvalues --- 0.00949 0.01010 0.01312 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02540 0.02737 0.03209 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04334 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06175 0.06993 Eigenvalues --- 0.07069 0.08936 0.10738 0.11593 0.11920 Eigenvalues --- 0.12829 0.13181 0.14771 0.17186 0.21505 Eigenvalues --- 0.21664 0.23676 0.24207 0.25663 0.26981 Eigenvalues --- 0.29031 0.30254 0.30326 0.32819 0.33086 Eigenvalues --- 0.33519 0.33742 0.35318 0.35779 0.35904 Eigenvalues --- 0.35943 0.36069 0.36163 0.40416 0.41801 Eigenvalues --- 0.43698 0.90836 0.91739 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D33 D61 1 0.52967 0.52940 -0.14370 0.14363 0.13935 D63 D46 D20 D34 D6 1 -0.13900 -0.13632 0.13628 0.13132 -0.13130 RFO step: Lambda0=1.523173948D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R2 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 4.28647 0.00000 0.00000 0.00007 0.00007 4.28654 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R7 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R8 4.28661 0.00000 0.00000 -0.00007 -0.00007 4.28654 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R13 2.63424 0.00000 0.00000 0.00000 0.00000 2.63424 R14 2.79585 0.00000 0.00000 -0.00001 -0.00001 2.79585 R15 4.43663 0.00000 0.00000 -0.00007 -0.00007 4.43656 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R18 4.43649 0.00000 0.00000 0.00007 0.00007 4.43655 R19 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R20 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R21 2.94463 0.00000 0.00000 0.00000 0.00000 2.94462 R22 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R23 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R24 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R25 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R26 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R27 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A2 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A5 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A6 2.08744 0.00000 0.00000 0.00001 0.00001 2.08744 A7 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A8 1.64605 0.00000 0.00000 -0.00002 -0.00002 1.64603 A9 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A10 1.72761 0.00000 0.00000 0.00001 0.00001 1.72762 A11 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A12 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08745 A13 1.72162 0.00000 0.00000 0.00000 0.00000 1.72161 A14 1.64601 0.00000 0.00000 0.00002 0.00002 1.64603 A15 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A16 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A19 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A20 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A21 1.70821 0.00000 0.00000 -0.00001 -0.00001 1.70821 A22 2.21086 0.00000 0.00000 0.00001 0.00001 2.21086 A23 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A24 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A25 1.80166 0.00000 0.00000 0.00001 0.00001 1.80167 A26 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A27 1.56652 0.00000 0.00000 0.00000 0.00000 1.56652 A28 1.70820 0.00000 0.00000 0.00001 0.00001 1.70821 A29 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A30 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A31 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A32 1.80167 0.00000 0.00000 -0.00001 -0.00001 1.80166 A33 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A34 1.86742 0.00000 0.00000 0.00000 0.00000 1.86741 A35 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A36 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A37 1.94083 0.00000 0.00000 0.00000 0.00000 1.94082 A38 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A39 1.75915 0.00000 0.00000 -0.00003 -0.00003 1.75912 A40 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A41 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A42 1.86741 0.00000 0.00000 0.00001 0.00001 1.86741 A43 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A44 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A45 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A46 1.75909 0.00000 0.00000 0.00003 0.00003 1.75912 A47 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A48 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A49 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A50 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A51 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A52 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A53 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 D1 -1.13135 0.00000 0.00000 0.00002 0.00002 -1.13133 D2 -2.96660 0.00000 0.00000 0.00002 0.00002 -2.96659 D3 0.61777 0.00000 0.00000 -0.00001 -0.00001 0.61776 D4 1.75662 0.00000 0.00000 0.00002 0.00002 1.75664 D5 -0.07864 0.00000 0.00000 0.00002 0.00002 -0.07862 D6 -2.77745 0.00000 0.00000 -0.00001 -0.00001 -2.77746 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D9 -2.88878 0.00000 0.00000 0.00000 0.00000 -2.88878 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.05582 0.00000 0.00000 -0.00001 -0.00001 -3.05583 D12 0.98311 0.00000 0.00000 -0.00002 -0.00002 0.98309 D13 -0.95626 0.00000 0.00000 -0.00001 -0.00001 -0.95627 D14 -0.93820 0.00000 0.00000 -0.00001 -0.00001 -0.93821 D15 3.10073 0.00000 0.00000 -0.00002 -0.00002 3.10071 D16 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16135 D17 1.11738 0.00000 0.00000 -0.00002 -0.00002 1.11737 D18 -1.12688 0.00000 0.00000 -0.00002 -0.00002 -1.12690 D19 -3.06625 0.00000 0.00000 -0.00002 -0.00002 -3.06626 D20 -0.58482 0.00000 0.00000 0.00004 0.00004 -0.58478 D21 -2.76955 0.00000 0.00000 0.00004 0.00004 -2.76951 D22 1.51328 0.00000 0.00000 0.00004 0.00004 1.51332 D23 1.21085 0.00000 0.00000 0.00002 0.00002 1.21087 D24 -0.97388 0.00000 0.00000 0.00002 0.00002 -0.97386 D25 -2.97424 0.00000 0.00000 0.00002 0.00002 -2.97422 D26 2.98947 0.00000 0.00000 0.00001 0.00001 2.98948 D27 0.80474 0.00000 0.00000 0.00001 0.00001 0.80475 D28 -1.19562 0.00000 0.00000 0.00001 0.00001 -1.19561 D29 1.13131 0.00000 0.00000 0.00002 0.00002 1.13133 D30 -1.75666 0.00000 0.00000 0.00002 0.00002 -1.75664 D31 2.96657 0.00000 0.00000 0.00002 0.00002 2.96659 D32 0.07860 0.00000 0.00000 0.00002 0.00002 0.07862 D33 -0.61775 0.00000 0.00000 -0.00001 -0.00001 -0.61776 D34 2.77747 0.00000 0.00000 -0.00001 -0.00001 2.77746 D35 -0.98308 0.00000 0.00000 -0.00002 -0.00002 -0.98309 D36 3.05584 0.00000 0.00000 -0.00001 -0.00001 3.05583 D37 0.95628 0.00000 0.00000 -0.00001 -0.00001 0.95627 D38 -3.10070 0.00000 0.00000 -0.00002 -0.00002 -3.10071 D39 0.93822 0.00000 0.00000 -0.00001 -0.00001 0.93821 D40 -1.16134 0.00000 0.00000 -0.00001 -0.00001 -1.16135 D41 1.12691 0.00000 0.00000 -0.00002 -0.00002 1.12689 D42 -1.11736 0.00000 0.00000 -0.00002 -0.00002 -1.11737 D43 3.06627 0.00000 0.00000 -0.00002 -0.00002 3.06626 D44 2.76946 0.00000 0.00000 0.00004 0.00004 2.76950 D45 -1.51337 0.00000 0.00000 0.00004 0.00004 -1.51332 D46 0.58473 0.00000 0.00000 0.00004 0.00004 0.58477 D47 0.97384 0.00000 0.00000 0.00002 0.00002 0.97386 D48 2.97420 0.00000 0.00000 0.00002 0.00002 2.97422 D49 -1.21089 0.00000 0.00000 0.00002 0.00002 -1.21087 D50 -0.80477 0.00000 0.00000 0.00001 0.00001 -0.80476 D51 1.19559 0.00000 0.00000 0.00001 0.00001 1.19560 D52 -2.98950 0.00000 0.00000 0.00001 0.00001 -2.98949 D53 -0.64276 0.00000 0.00000 0.00001 0.00001 -0.64276 D54 1.30093 0.00000 0.00000 -0.00001 -0.00001 1.30093 D55 -2.36993 0.00000 0.00000 0.00001 0.00001 -2.36992 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 1.79680 0.00000 0.00000 0.00002 0.00002 1.79682 D58 -1.82093 0.00000 0.00000 0.00000 0.00000 -1.82093 D59 -1.79684 0.00000 0.00000 0.00002 0.00002 -1.79682 D60 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D61 2.66542 0.00000 0.00000 0.00001 0.00001 2.66543 D62 1.82093 0.00000 0.00000 0.00000 0.00000 1.82093 D63 -2.66544 0.00000 0.00000 0.00001 0.00001 -2.66543 D64 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D65 1.83764 0.00000 0.00000 -0.00001 -0.00001 1.83764 D66 -1.29533 0.00000 0.00000 -0.00002 -0.00002 -1.29535 D67 -2.79975 0.00000 0.00000 -0.00001 -0.00001 -2.79976 D68 0.35046 0.00000 0.00000 -0.00002 -0.00002 0.35044 D69 -0.09669 0.00000 0.00000 0.00001 0.00001 -0.09669 D70 3.05352 0.00000 0.00000 0.00000 0.00000 3.05352 D71 0.32069 0.00000 0.00000 0.00000 0.00000 0.32068 D72 0.64275 0.00000 0.00000 0.00001 0.00001 0.64276 D73 -1.30091 0.00000 0.00000 -0.00001 -0.00001 -1.30092 D74 2.36992 0.00000 0.00000 0.00001 0.00001 2.36993 D75 -1.83763 0.00000 0.00000 -0.00001 -0.00001 -1.83764 D76 1.29536 0.00000 0.00000 -0.00001 -0.00001 1.29535 D77 0.09668 0.00000 0.00000 0.00001 0.00001 0.09669 D78 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D79 2.79978 0.00000 0.00000 -0.00001 -0.00001 2.79976 D80 -0.35042 0.00000 0.00000 -0.00002 -0.00002 -0.35044 D81 -0.32069 0.00000 0.00000 0.00000 0.00000 -0.32069 D82 -0.62526 0.00000 0.00000 0.00001 0.00001 -0.62525 D83 -2.63992 0.00000 0.00000 0.00001 0.00001 -2.63990 D84 1.57493 0.00000 0.00000 0.00002 0.00002 1.57494 D85 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D86 2.17847 0.00000 0.00000 -0.00005 -0.00005 2.17841 D87 -2.07473 0.00000 0.00000 -0.00005 -0.00005 -2.07478 D88 -2.17835 0.00000 0.00000 -0.00005 -0.00005 -2.17840 D89 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D90 2.03005 0.00000 0.00000 -0.00006 -0.00006 2.03000 D91 2.07484 0.00000 0.00000 -0.00005 -0.00005 2.07479 D92 -2.02993 0.00000 0.00000 -0.00006 -0.00006 -2.02999 D93 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D94 0.62524 0.00000 0.00000 0.00001 0.00001 0.62525 D95 -1.57495 0.00000 0.00000 0.00002 0.00002 -1.57494 D96 2.63990 0.00000 0.00000 0.00001 0.00001 2.63991 D97 0.15978 0.00000 0.00000 0.00000 0.00000 0.15978 D98 -2.98949 0.00000 0.00000 0.00000 0.00000 -2.98948 D99 -0.15978 0.00000 0.00000 0.00000 0.00000 -0.15978 D100 2.98948 0.00000 0.00000 0.00000 0.00000 2.98948 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.006227D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2683 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2684 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0817 -DE/DX = 0.0 ! ! R13 R(7,9) 1.394 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4795 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3478 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4795 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3477 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R20 R(13,15) 1.098 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0951 -DE/DX = 0.0 ! ! R23 R(16,18) 1.098 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4 -DE/DX = 0.0 ! ! R25 R(19,22) 1.2017 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4 -DE/DX = 0.0 ! ! R27 R(20,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5082 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0941 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7787 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9857 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9665 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6013 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.641 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.3118 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6237 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9847 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9667 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6023 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.6414 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.3092 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6238 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5085 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7789 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0937 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.7553 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.1427 -DE/DX = 0.0 ! ! A21 A(2,7,19) 97.8733 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.6727 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.0191 -DE/DX = 0.0 ! ! A24 A(9,7,19) 107.4969 -DE/DX = 0.0 ! ! A25 A(7,8,17) 103.2275 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.1413 -DE/DX = 0.0 ! ! A27 A(3,9,10) 89.7552 -DE/DX = 0.0 ! ! A28 A(3,9,20) 97.8728 -DE/DX = 0.0 ! ! A29 A(7,9,10) 126.6734 -DE/DX = 0.0 ! ! A30 A(7,9,20) 107.4971 -DE/DX = 0.0 ! ! A31 A(10,9,20) 120.0192 -DE/DX = 0.0 ! ! A32 A(9,10,14) 103.2282 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.5358 -DE/DX = 0.0 ! ! A34 A(3,13,15) 106.9951 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.7724 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.6906 -DE/DX = 0.0 ! ! A37 A(14,13,16) 111.2012 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.304 -DE/DX = 0.0 ! ! A39 A(10,14,13) 100.792 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.7727 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.5362 -DE/DX = 0.0 ! ! A42 A(2,16,18) 106.9945 -DE/DX = 0.0 ! ! A43 A(13,16,17) 111.2008 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.3039 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.6909 -DE/DX = 0.0 ! ! A46 A(8,17,16) 100.7884 -DE/DX = 0.0 ! ! A47 A(7,19,21) 107.438 -DE/DX = 0.0 ! ! A48 A(7,19,22) 130.7723 -DE/DX = 0.0 ! ! A49 A(21,19,22) 121.7879 -DE/DX = 0.0 ! ! A50 A(9,20,21) 107.4379 -DE/DX = 0.0 ! ! A51 A(9,20,23) 130.7727 -DE/DX = 0.0 ! ! A52 A(21,20,23) 121.7876 -DE/DX = 0.0 ! ! A53 A(19,21,20) 109.284 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8213 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.9739 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.3958 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.6467 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.5058 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.1361 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.5152 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.515 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -175.0854 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.3279 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.7896 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7548 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.6585 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 66.541 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.0213 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5654 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -175.6829 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.5075 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.6833 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.7044 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.3765 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.7993 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.4116 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.2842 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1084 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -68.5039 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8193 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.649 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.9717 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.5034 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.3944 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.1373 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.3263 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 175.0867 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.7909 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.6569 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7561 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -66.5397 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5673 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.0197 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 175.6845 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.6785 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.7095 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.5027 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.797 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.4091 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.3787 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1097 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 68.5024 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.2855 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -36.8275 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 74.5381 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -135.7872 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) -0.0007 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 102.9492 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -104.3318 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -102.9515 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) -0.0016 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 152.7173 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 104.3316 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -152.7185 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) 0.0004 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) 105.2892 -DE/DX = 0.0 ! ! D66 D(2,7,19,22) -74.217 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) -160.414 -DE/DX = 0.0 ! ! D68 D(8,7,19,22) 20.0798 -DE/DX = 0.0 ! ! D69 D(9,7,19,21) -5.5401 -DE/DX = 0.0 ! ! D70 D(9,7,19,22) 174.9536 -DE/DX = 0.0 ! ! D71 D(7,8,17,16) 18.3741 -DE/DX = 0.0 ! ! D72 D(3,9,10,14) 36.8271 -DE/DX = 0.0 ! ! D73 D(7,9,10,14) -74.5368 -DE/DX = 0.0 ! ! D74 D(20,9,10,14) 135.7862 -DE/DX = 0.0 ! ! D75 D(3,9,20,21) -105.2883 -DE/DX = 0.0 ! ! D76 D(3,9,20,23) 74.2186 -DE/DX = 0.0 ! ! D77 D(7,9,20,21) 5.5394 -DE/DX = 0.0 ! ! D78 D(7,9,20,23) -174.9537 -DE/DX = 0.0 ! ! D79 D(10,9,20,21) 160.4153 -DE/DX = 0.0 ! ! D80 D(10,9,20,23) -20.0777 -DE/DX = 0.0 ! ! D81 D(9,10,14,13) -18.374 -DE/DX = 0.0 ! ! D82 D(3,13,14,10) -35.8246 -DE/DX = 0.0 ! ! D83 D(15,13,14,10) -151.2562 -DE/DX = 0.0 ! ! D84 D(16,13,14,10) 90.2366 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) 0.003 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 124.8169 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -118.8731 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -124.8104 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) 0.0035 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 116.3135 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 118.8797 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -116.3064 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) 0.0036 -DE/DX = 0.0 ! ! D94 D(2,16,17,8) 35.8236 -DE/DX = 0.0 ! ! D95 D(13,16,17,8) -90.2381 -DE/DX = 0.0 ! ! D96 D(18,16,17,8) 151.2549 -DE/DX = 0.0 ! ! D97 D(7,19,21,20) 9.1549 -DE/DX = 0.0 ! ! D98 D(22,19,21,20) -171.285 -DE/DX = 0.0 ! ! D99 D(9,20,21,19) -9.1547 -DE/DX = 0.0 ! ! D100 D(23,20,21,19) 171.2846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934100 0.702772 1.460387 2 6 0 -1.311055 1.365773 0.296813 3 6 0 -1.310710 -1.365347 0.299101 4 6 0 -0.933923 -0.700299 1.461561 5 1 0 -0.428238 1.243198 2.255935 6 1 0 -0.427928 -1.239269 2.258011 7 6 0 0.381660 0.696334 -1.056611 8 1 0 0.005254 1.341663 -1.838833 9 6 0 0.381864 -0.697643 -1.055482 10 1 0 0.005627 -1.344358 -1.836638 11 1 0 -1.157783 -2.440063 0.234053 12 1 0 -1.158433 2.440423 0.229981 13 6 0 -2.397355 -0.779778 -0.579402 14 1 0 -2.323811 -1.176641 -1.597424 15 1 0 -3.356888 -1.142579 -0.187849 16 6 0 -2.397578 0.778450 -0.580674 17 1 0 -2.324211 1.173664 -1.599350 18 1 0 -3.357191 1.141613 -0.189653 19 6 0 1.508354 1.142005 -0.207572 20 6 0 1.508674 -1.141613 -0.205717 21 8 0 2.069596 0.000755 0.377805 22 8 0 1.936421 2.242814 0.014101 23 8 0 1.937062 -2.241934 0.017747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391248 0.000000 3 C 2.401569 2.731121 0.000000 4 C 1.403072 2.401566 1.391247 0.000000 5 H 1.086671 2.152336 3.378234 2.159613 0.000000 6 H 2.159615 3.378233 2.152332 1.086671 2.482468 7 C 2.840167 2.268302 2.992090 3.165839 3.453688 8 H 3.489330 2.508832 3.691940 3.993027 4.118827 9 C 3.165836 2.992050 2.268375 2.840212 3.922832 10 H 3.993019 3.691893 2.508897 3.489366 4.861361 11 H 3.381026 3.809438 1.087489 2.140949 4.264581 12 H 2.140948 1.087489 3.809442 3.381025 2.463945 13 C 2.915443 2.559529 1.515076 2.512663 4.001123 14 H 3.848857 3.328315 2.158423 3.393534 4.929218 15 H 3.462933 3.272944 2.115087 2.964274 4.499000 16 C 2.512653 1.515079 2.559521 2.915426 3.484342 17 H 3.393543 2.158431 3.328344 3.848871 4.296832 18 H 2.964217 2.115081 3.272890 3.462857 3.817065 19 C 2.990083 2.872898 3.806659 3.484940 3.135203 20 C 3.484940 3.806625 2.872947 2.990126 3.936837 21 O 3.269098 3.646730 3.646765 3.269118 3.363066 22 O 3.564178 3.375682 4.862500 4.358432 3.408323 23 O 4.358449 4.862478 3.375735 3.564238 4.769725 6 7 8 9 10 6 H 0.000000 7 C 3.922846 0.000000 8 H 4.861377 1.081666 0.000000 9 C 3.453745 1.393977 2.216809 0.000000 10 H 4.118879 2.216814 2.686021 1.081665 0.000000 11 H 2.463940 3.724606 4.466650 2.658842 2.615694 12 H 4.264584 2.658769 2.615613 3.724565 4.466599 13 C 3.484349 3.182697 3.443720 2.820896 2.770147 14 H 4.296822 3.334680 3.438703 2.800682 2.347687 15 H 3.817118 4.255948 4.494575 3.863809 3.750431 16 C 4.001106 2.820891 2.770158 3.182701 3.443712 17 H 4.929236 2.800740 2.347761 3.334729 3.438733 18 H 4.498916 3.863794 3.750447 4.255943 4.494569 19 C 3.936846 1.479503 2.227147 2.317808 3.330772 20 C 3.135271 2.317807 3.330765 1.479497 2.227141 21 O 3.363103 2.321747 3.312556 2.321748 3.312560 22 O 4.769715 2.440349 2.823976 3.493843 4.474483 23 O 3.408416 3.493843 4.474476 2.440348 2.823973 11 12 13 14 15 11 H 0.000000 12 H 4.880488 0.000000 13 C 2.225937 3.543970 0.000000 14 H 2.512004 4.216713 1.095115 0.000000 15 H 2.587959 4.224416 1.098018 1.747945 0.000000 16 C 3.543966 2.225938 1.558228 2.204904 2.182874 17 H 4.216746 2.512005 2.204899 2.350306 2.902368 18 H 4.224373 2.587961 2.182873 2.902412 2.284192 19 C 4.487152 2.998181 4.368761 4.689701 5.374969 20 C 2.998227 4.487123 3.940511 4.077502 4.865596 21 O 4.048979 4.048951 4.634558 4.958812 5.574398 22 O 5.617100 3.108660 5.316946 5.695548 6.286556 23 O 3.108715 5.617081 4.613205 4.679601 5.410801 16 17 18 19 20 16 C 0.000000 17 H 1.095115 0.000000 18 H 1.098017 1.747947 0.000000 19 C 3.940518 4.077572 4.865578 0.000000 20 C 4.368758 4.689747 5.374944 2.283619 0.000000 21 O 4.634559 4.958870 5.574369 1.400040 1.400049 22 O 4.613206 4.679667 5.410775 1.201732 3.418425 23 O 5.316948 5.695591 6.286535 3.418422 1.201732 21 22 23 21 O 0.000000 22 O 2.275268 0.000000 23 O 2.275272 4.484750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.933937 -0.701561 1.460973 2 6 0 1.310812 -1.365564 0.297945 3 6 0 1.310860 1.365557 0.298007 4 6 0 0.933962 0.701511 1.461003 5 1 0 0.427986 -1.241266 2.256954 6 1 0 0.428034 1.241202 2.257008 7 6 0 -0.381789 -0.696984 -1.056048 8 1 0 -0.005465 -1.343003 -1.837738 9 6 0 -0.381791 0.696994 -1.056054 10 1 0 -0.005451 1.343018 -1.837731 11 1 0 1.158089 2.440242 0.232082 12 1 0 1.158035 -2.440246 0.231986 13 6 0 2.397433 0.779116 -0.580003 14 1 0 2.323960 1.175161 -1.598349 15 1 0 3.357013 1.142098 -0.188733 16 6 0 2.397431 -0.779112 -0.580006 17 1 0 2.324020 -1.175146 -1.598360 18 1 0 3.356987 -1.142095 -0.188677 19 6 0 -1.508558 -1.141801 -0.206661 20 6 0 -1.508549 1.141818 -0.206666 21 8 0 -2.069644 0.000007 0.377779 22 8 0 -1.936787 -2.242367 0.015903 23 8 0 -1.936781 2.242383 0.015895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240538 0.8477408 0.6467122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15945 1.18249 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72023 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85991 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58156 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09581 4.10947 4.17762 4.30263 Alpha virt. eigenvalues -- 4.34171 4.40754 4.41730 4.50917 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74084 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895994 0.546447 -0.042801 0.512288 0.372197 -0.045389 2 C 0.546447 4.989214 -0.021651 -0.042802 -0.047015 0.005500 3 C -0.042801 -0.021651 4.989197 0.546454 0.005500 -0.047015 4 C 0.512288 -0.042802 0.546454 4.895979 -0.045388 0.372197 5 H 0.372197 -0.047015 0.005500 -0.045388 0.557647 -0.006169 6 H -0.045389 0.005500 -0.047015 0.372197 -0.006169 0.557650 7 C -0.003741 0.100679 -0.018695 -0.030021 0.000664 -0.000076 8 H 0.000292 -0.009886 0.000943 0.000618 -0.000073 0.000007 9 C -0.030023 -0.018697 0.100673 -0.003737 -0.000076 0.000664 10 H 0.000618 0.000943 -0.009884 0.000292 0.000007 -0.000073 11 H 0.006671 0.000227 0.364728 -0.038225 -0.000121 -0.006575 12 H -0.038226 0.364727 0.000227 0.006671 -0.006575 -0.000121 13 C -0.028369 -0.031953 0.372819 -0.031222 -0.000087 0.005056 14 H 0.000743 0.001400 -0.033835 0.003594 0.000012 -0.000151 15 H 0.001668 0.001682 -0.035599 -0.005806 -0.000002 -0.000088 16 C -0.031222 0.372818 -0.031955 -0.028368 0.005056 -0.000087 17 H 0.003594 -0.033834 0.001401 0.000743 -0.000151 0.000012 18 H -0.005807 -0.035599 0.001681 0.001668 -0.000088 -0.000002 19 C -0.002570 -0.005500 0.000234 -0.000913 0.001552 -0.000066 20 C -0.000913 0.000234 -0.005498 -0.002570 -0.000066 0.001552 21 O 0.003592 -0.002028 -0.002027 0.003591 -0.000306 -0.000306 22 O -0.002276 -0.002597 0.000023 0.000144 0.000300 0.000002 23 O 0.000144 0.000023 -0.002597 -0.002276 0.000002 0.000300 7 8 9 10 11 12 1 C -0.003741 0.000292 -0.030023 0.000618 0.006671 -0.038226 2 C 0.100679 -0.009886 -0.018697 0.000943 0.000227 0.364727 3 C -0.018695 0.000943 0.100673 -0.009884 0.364728 0.000227 4 C -0.030021 0.000618 -0.003737 0.000292 -0.038225 0.006671 5 H 0.000664 -0.000073 -0.000076 0.000007 -0.000121 -0.006575 6 H -0.000076 0.000007 0.000664 -0.000073 -0.006575 -0.000121 7 C 5.397116 0.356128 0.368477 -0.030382 0.001416 -0.013644 8 H 0.356128 0.527679 -0.030382 -0.002602 -0.000042 -0.000242 9 C 0.368477 -0.030382 5.397104 0.356128 -0.013642 0.001416 10 H -0.030382 -0.002602 0.356128 0.527680 -0.000242 -0.000042 11 H 0.001416 -0.000042 -0.013642 -0.000242 0.559471 -0.000004 12 H -0.013644 -0.000242 0.001416 -0.000042 -0.000004 0.559472 13 C -0.010361 -0.000388 -0.012747 -0.003140 -0.045641 0.004711 14 H 0.001199 -0.000242 -0.005208 0.004557 -0.001301 -0.000143 15 H 0.000187 0.000014 0.002101 0.000061 -0.000719 -0.000094 16 C -0.012750 -0.003140 -0.010361 -0.000388 0.004711 -0.045640 17 H -0.005207 0.004557 0.001199 -0.000242 -0.000143 -0.001301 18 H 0.002101 0.000061 0.000187 0.000014 -0.000094 -0.000718 19 C 0.325395 -0.026620 -0.030439 0.003712 -0.000021 -0.000207 20 C -0.030438 0.003712 0.325403 -0.026620 -0.000207 -0.000021 21 O -0.099416 0.002655 -0.099415 0.002655 0.000070 0.000070 22 O -0.074189 0.000418 0.003664 -0.000034 0.000000 0.002778 23 O 0.003664 -0.000034 -0.074188 0.000418 0.002777 0.000000 13 14 15 16 17 18 1 C -0.028369 0.000743 0.001668 -0.031222 0.003594 -0.005807 2 C -0.031953 0.001400 0.001682 0.372818 -0.033834 -0.035599 3 C 0.372819 -0.033835 -0.035599 -0.031955 0.001401 0.001681 4 C -0.031222 0.003594 -0.005806 -0.028368 0.000743 0.001668 5 H -0.000087 0.000012 -0.000002 0.005056 -0.000151 -0.000088 6 H 0.005056 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 7 C -0.010361 0.001199 0.000187 -0.012750 -0.005207 0.002101 8 H -0.000388 -0.000242 0.000014 -0.003140 0.004557 0.000061 9 C -0.012747 -0.005208 0.002101 -0.010361 0.001199 0.000187 10 H -0.003140 0.004557 0.000061 -0.000388 -0.000242 0.000014 11 H -0.045641 -0.001301 -0.000719 0.004711 -0.000143 -0.000094 12 H 0.004711 -0.000143 -0.000094 -0.045640 -0.001301 -0.000718 13 C 5.061507 0.364448 0.375138 0.327555 -0.029469 -0.032128 14 H 0.364448 0.587031 -0.037925 -0.029468 -0.009550 0.004233 15 H 0.375138 -0.037925 0.570712 -0.032128 0.004233 -0.011444 16 C 0.327555 -0.029468 -0.032128 5.061507 0.364448 0.375139 17 H -0.029469 -0.009550 0.004233 0.364448 0.587030 -0.037924 18 H -0.032128 0.004233 -0.011444 0.375139 -0.037924 0.570711 19 C 0.000133 -0.000019 0.000002 0.000742 0.000255 -0.000028 20 C 0.000742 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.002570 -0.000913 0.003592 -0.002276 0.000144 2 C -0.005500 0.000234 -0.002028 -0.002597 0.000023 3 C 0.000234 -0.005498 -0.002027 0.000023 -0.002597 4 C -0.000913 -0.002570 0.003591 0.000144 -0.002276 5 H 0.001552 -0.000066 -0.000306 0.000300 0.000002 6 H -0.000066 0.001552 -0.000306 0.000002 0.000300 7 C 0.325395 -0.030438 -0.099416 -0.074189 0.003664 8 H -0.026620 0.003712 0.002655 0.000418 -0.000034 9 C -0.030439 0.325403 -0.099415 0.003664 -0.074188 10 H 0.003712 -0.026620 0.002655 -0.000034 0.000418 11 H -0.000021 -0.000207 0.000070 0.000000 0.002777 12 H -0.000207 -0.000021 0.000070 0.002778 0.000000 13 C 0.000133 0.000742 -0.000007 0.000000 0.000089 14 H -0.000019 0.000255 0.000000 0.000000 0.000004 15 H 0.000002 -0.000028 0.000000 0.000000 -0.000001 16 C 0.000742 0.000133 -0.000007 0.000089 0.000000 17 H 0.000255 -0.000019 0.000000 0.000004 0.000000 18 H -0.000028 0.000002 0.000000 -0.000001 0.000000 19 C 4.305761 -0.025546 0.215547 0.610136 0.000059 20 C -0.025546 4.305759 0.215542 0.000059 0.610138 21 O 0.215547 0.215542 8.360693 -0.065070 -0.065070 22 O 0.610136 0.000059 -0.065070 7.984613 -0.000027 23 O 0.000059 0.610138 -0.065070 -0.000027 7.984610 Mulliken charges: 1 1 C -0.112913 2 C -0.132331 3 C -0.132324 4 C -0.112913 5 H 0.163181 6 H 0.163179 7 C -0.228108 8 H 0.176568 9 C -0.228102 10 H 0.176565 11 H 0.166904 12 H 0.166905 13 C -0.286687 14 H 0.150364 15 H 0.168036 16 C -0.286684 17 H 0.150363 18 H 0.168036 19 C 0.628399 20 C 0.628393 21 O -0.470764 22 O -0.458034 23 O -0.458034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050268 2 C 0.034574 3 C 0.034580 4 C 0.050266 7 C -0.051540 9 C -0.051537 13 C 0.031713 16 C 0.031715 19 C 0.628399 20 C 0.628393 21 O -0.470764 22 O -0.458034 23 O -0.458034 Electronic spatial extent (au): = 1919.9138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0842 ZZ= -69.1610 XY= 0.0002 XZ= 0.6970 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7010 YY= -4.6111 ZZ= 8.3121 XY= 0.0002 XZ= 0.6970 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7880 YYY= -0.0002 ZZZ= 1.7515 XYY= 27.6194 XXY= 0.0002 XXZ= -9.5772 XZZ= -7.9237 YZZ= 0.0000 YYZ= -1.0036 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7359 YYYY= -846.9419 ZZZZ= -371.7371 XXXY= 0.0005 XXXZ= 3.5580 YYYX= 0.0011 YYYZ= 0.0005 ZZZX= -14.3656 ZZZY= 0.0002 XXYY= -393.4703 XXZZ= -282.7924 YYZZ= -183.2090 XXYZ= 0.0001 YYXZ= -1.2254 ZZXY= 0.0001 N-N= 8.133688286405D+02 E-N=-3.054108706724D+03 KE= 6.071004787154D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C10H10O3|ML4111|18- Mar-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||endots_optfreq||0,1|C,-0.9341002298,0.702771899,1.4603870201|C, -1.3110554052,1.365773135,0.296813245|C,-1.3107100234,-1.3653466927,0. 2991005506|C,-0.9339232704,-0.7002993922,1.4615605082|H,-0.4282383553, 1.2431979369,2.2559350292|H,-0.4279277932,-1.2392692003,2.2580114539|C ,0.3816604249,0.6963340923,-1.0566114028|H,0.0052542168,1.3416626349,- 1.8388330334|C,0.3818635095,-0.6976427415,-1.0554815871|H,0.0056273036 ,-1.3443576188,-1.8366375736|H,-1.1577828004,-2.4400628768,0.234053308 3|H,-1.1584325366,2.4404230263,0.2299806748|C,-2.3973549044,-0.7797780 703,-0.579401923|H,-2.3238113623,-1.1766412784,-1.5974238139|H,-3.3568 884351,-1.1425788358,-0.1878488082|C,-2.3975783289,0.7784498684,-0.580 6740886|H,-2.324210658,1.1736640617,-1.5993497851|H,-3.3571911922,1.14 1612837,-0.1896533132|C,1.508353738,1.1420054492,-0.2075723347|C,1.508 6743471,-1.1416129553,-0.2057171223|O,2.0695961961,0.0007550099,0.3778 050546|O,1.9364206373,2.2428139609,0.0141011547|O,1.9370619221,-2.2419 342493,0.0177467865||Version=EM64W-G09RevD.01|State=1-A|HF=-612.683396 8|RMSD=9.735e-009|RMSF=4.367e-006|Dipole=-2.326807,-0.0008199,-0.61049 06|Quadrupole=-2.7516106,-3.4282124,6.179823,-0.0002071,-0.5183528,0.0 076889|PG=C01 [X(C10H10O3)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 9 minutes 14.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 12:43:58 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ENDOTS_OPTFREQ.chk" -------------- endots_optfreq -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9341002298,0.702771899,1.4603870201 C,0,-1.3110554052,1.365773135,0.296813245 C,0,-1.3107100234,-1.3653466927,0.2991005506 C,0,-0.9339232704,-0.7002993922,1.4615605082 H,0,-0.4282383553,1.2431979369,2.2559350292 H,0,-0.4279277932,-1.2392692003,2.2580114539 C,0,0.3816604249,0.6963340923,-1.0566114028 H,0,0.0052542168,1.3416626349,-1.8388330334 C,0,0.3818635095,-0.6976427415,-1.0554815871 H,0,0.0056273036,-1.3443576188,-1.8366375736 H,0,-1.1577828004,-2.4400628768,0.2340533083 H,0,-1.1584325366,2.4404230263,0.2299806748 C,0,-2.3973549044,-0.7797780703,-0.579401923 H,0,-2.3238113623,-1.1766412784,-1.5974238139 H,0,-3.3568884351,-1.1425788358,-0.1878488082 C,0,-2.3975783289,0.7784498684,-0.5806740886 H,0,-2.324210658,1.1736640617,-1.5993497851 H,0,-3.3571911922,1.141612837,-0.1896533132 C,0,1.508353738,1.1420054492,-0.2075723347 C,0,1.5086743471,-1.1416129553,-0.2057171223 O,0,2.0695961961,0.0007550099,0.3778050546 O,0,1.9364206373,2.2428139609,0.0141011547 O,0,1.9370619221,-2.2419342493,0.0177467865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2683 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2684 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.394 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4795 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3478 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.4795 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3477 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.098 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0951 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.2017 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5082 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0941 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7787 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9857 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.9665 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6013 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.641 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.3118 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.6237 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9847 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.9667 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6023 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.6414 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.3092 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.6238 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5085 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7789 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0937 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.7553 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.1427 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 97.8733 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.6727 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.0191 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 107.4969 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 103.2275 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.1413 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 89.7552 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 97.8728 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 126.6734 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 107.4971 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 120.0192 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 103.2282 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.5358 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 106.9951 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.7724 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.6906 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 111.2012 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.304 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 100.792 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.7727 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.5362 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 106.9945 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 111.2008 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.3039 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.6909 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 100.7884 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 107.438 calculate D2E/DX2 analytically ! ! A48 A(7,19,22) 130.7723 calculate D2E/DX2 analytically ! ! A49 A(21,19,22) 121.7879 calculate D2E/DX2 analytically ! ! A50 A(9,20,21) 107.4379 calculate D2E/DX2 analytically ! ! A51 A(9,20,23) 130.7727 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 121.7876 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 109.284 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.8213 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.9739 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3958 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.6467 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.5058 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.1361 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.5152 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.515 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -175.0854 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.3279 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.7896 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.7548 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.6585 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 66.541 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.0213 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5654 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -175.6829 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.5075 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.6833 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.7044 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.3765 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.7993 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.4116 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 171.2842 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1084 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -68.5039 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8193 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.649 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.9717 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.5034 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3944 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.1373 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.3263 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 175.0867 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.7909 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.6569 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.7561 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -66.5397 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5673 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.0197 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 175.6845 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.6785 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.7095 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.5027 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.797 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.4091 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.3787 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1097 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 68.5024 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -171.2855 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -36.8275 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 74.5381 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -135.7872 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) -0.0007 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 102.9492 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -104.3318 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -102.9515 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) -0.0016 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 152.7173 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 104.3316 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -152.7185 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) 0.0004 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) 105.2892 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,22) -74.217 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) -160.414 calculate D2E/DX2 analytically ! ! D68 D(8,7,19,22) 20.0798 calculate D2E/DX2 analytically ! ! D69 D(9,7,19,21) -5.5401 calculate D2E/DX2 analytically ! ! D70 D(9,7,19,22) 174.9536 calculate D2E/DX2 analytically ! ! D71 D(7,8,17,16) 18.3741 calculate D2E/DX2 analytically ! ! D72 D(3,9,10,14) 36.8271 calculate D2E/DX2 analytically ! ! D73 D(7,9,10,14) -74.5368 calculate D2E/DX2 analytically ! ! D74 D(20,9,10,14) 135.7862 calculate D2E/DX2 analytically ! ! D75 D(3,9,20,21) -105.2883 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,23) 74.2186 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,21) 5.5394 calculate D2E/DX2 analytically ! ! D78 D(7,9,20,23) -174.9537 calculate D2E/DX2 analytically ! ! D79 D(10,9,20,21) 160.4153 calculate D2E/DX2 analytically ! ! D80 D(10,9,20,23) -20.0777 calculate D2E/DX2 analytically ! ! D81 D(9,10,14,13) -18.374 calculate D2E/DX2 analytically ! ! D82 D(3,13,14,10) -35.8246 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,10) -151.2562 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,10) 90.2366 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) 0.003 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 124.8169 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -118.8731 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -124.8104 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) 0.0035 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 116.3135 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 118.8797 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -116.3064 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) 0.0036 calculate D2E/DX2 analytically ! ! D94 D(2,16,17,8) 35.8236 calculate D2E/DX2 analytically ! ! D95 D(13,16,17,8) -90.2381 calculate D2E/DX2 analytically ! ! D96 D(18,16,17,8) 151.2549 calculate D2E/DX2 analytically ! ! D97 D(7,19,21,20) 9.1549 calculate D2E/DX2 analytically ! ! D98 D(22,19,21,20) -171.285 calculate D2E/DX2 analytically ! ! D99 D(9,20,21,19) -9.1547 calculate D2E/DX2 analytically ! ! D100 D(23,20,21,19) 171.2846 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934100 0.702772 1.460387 2 6 0 -1.311055 1.365773 0.296813 3 6 0 -1.310710 -1.365347 0.299101 4 6 0 -0.933923 -0.700299 1.461561 5 1 0 -0.428238 1.243198 2.255935 6 1 0 -0.427928 -1.239269 2.258011 7 6 0 0.381660 0.696334 -1.056611 8 1 0 0.005254 1.341663 -1.838833 9 6 0 0.381864 -0.697643 -1.055482 10 1 0 0.005627 -1.344358 -1.836638 11 1 0 -1.157783 -2.440063 0.234053 12 1 0 -1.158433 2.440423 0.229981 13 6 0 -2.397355 -0.779778 -0.579402 14 1 0 -2.323811 -1.176641 -1.597424 15 1 0 -3.356888 -1.142579 -0.187849 16 6 0 -2.397578 0.778450 -0.580674 17 1 0 -2.324211 1.173664 -1.599350 18 1 0 -3.357191 1.141613 -0.189653 19 6 0 1.508354 1.142005 -0.207572 20 6 0 1.508674 -1.141613 -0.205717 21 8 0 2.069596 0.000755 0.377805 22 8 0 1.936421 2.242814 0.014101 23 8 0 1.937062 -2.241934 0.017747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391248 0.000000 3 C 2.401569 2.731121 0.000000 4 C 1.403072 2.401566 1.391247 0.000000 5 H 1.086671 2.152336 3.378234 2.159613 0.000000 6 H 2.159615 3.378233 2.152332 1.086671 2.482468 7 C 2.840167 2.268302 2.992090 3.165839 3.453688 8 H 3.489330 2.508832 3.691940 3.993027 4.118827 9 C 3.165836 2.992050 2.268375 2.840212 3.922832 10 H 3.993019 3.691893 2.508897 3.489366 4.861361 11 H 3.381026 3.809438 1.087489 2.140949 4.264581 12 H 2.140948 1.087489 3.809442 3.381025 2.463945 13 C 2.915443 2.559529 1.515076 2.512663 4.001123 14 H 3.848857 3.328315 2.158423 3.393534 4.929218 15 H 3.462933 3.272944 2.115087 2.964274 4.499000 16 C 2.512653 1.515079 2.559521 2.915426 3.484342 17 H 3.393543 2.158431 3.328344 3.848871 4.296832 18 H 2.964217 2.115081 3.272890 3.462857 3.817065 19 C 2.990083 2.872898 3.806659 3.484940 3.135203 20 C 3.484940 3.806625 2.872947 2.990126 3.936837 21 O 3.269098 3.646730 3.646765 3.269118 3.363066 22 O 3.564178 3.375682 4.862500 4.358432 3.408323 23 O 4.358449 4.862478 3.375735 3.564238 4.769725 6 7 8 9 10 6 H 0.000000 7 C 3.922846 0.000000 8 H 4.861377 1.081666 0.000000 9 C 3.453745 1.393977 2.216809 0.000000 10 H 4.118879 2.216814 2.686021 1.081665 0.000000 11 H 2.463940 3.724606 4.466650 2.658842 2.615694 12 H 4.264584 2.658769 2.615613 3.724565 4.466599 13 C 3.484349 3.182697 3.443720 2.820896 2.770147 14 H 4.296822 3.334680 3.438703 2.800682 2.347687 15 H 3.817118 4.255948 4.494575 3.863809 3.750431 16 C 4.001106 2.820891 2.770158 3.182701 3.443712 17 H 4.929236 2.800740 2.347761 3.334729 3.438733 18 H 4.498916 3.863794 3.750447 4.255943 4.494569 19 C 3.936846 1.479503 2.227147 2.317808 3.330772 20 C 3.135271 2.317807 3.330765 1.479497 2.227141 21 O 3.363103 2.321747 3.312556 2.321748 3.312560 22 O 4.769715 2.440349 2.823976 3.493843 4.474483 23 O 3.408416 3.493843 4.474476 2.440348 2.823973 11 12 13 14 15 11 H 0.000000 12 H 4.880488 0.000000 13 C 2.225937 3.543970 0.000000 14 H 2.512004 4.216713 1.095115 0.000000 15 H 2.587959 4.224416 1.098018 1.747945 0.000000 16 C 3.543966 2.225938 1.558228 2.204904 2.182874 17 H 4.216746 2.512005 2.204899 2.350306 2.902368 18 H 4.224373 2.587961 2.182873 2.902412 2.284192 19 C 4.487152 2.998181 4.368761 4.689701 5.374969 20 C 2.998227 4.487123 3.940511 4.077502 4.865596 21 O 4.048979 4.048951 4.634558 4.958812 5.574398 22 O 5.617100 3.108660 5.316946 5.695548 6.286556 23 O 3.108715 5.617081 4.613205 4.679601 5.410801 16 17 18 19 20 16 C 0.000000 17 H 1.095115 0.000000 18 H 1.098017 1.747947 0.000000 19 C 3.940518 4.077572 4.865578 0.000000 20 C 4.368758 4.689747 5.374944 2.283619 0.000000 21 O 4.634559 4.958870 5.574369 1.400040 1.400049 22 O 4.613206 4.679667 5.410775 1.201732 3.418425 23 O 5.316948 5.695591 6.286535 3.418422 1.201732 21 22 23 21 O 0.000000 22 O 2.275268 0.000000 23 O 2.275272 4.484750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.933937 -0.701561 1.460973 2 6 0 1.310812 -1.365564 0.297945 3 6 0 1.310860 1.365557 0.298007 4 6 0 0.933962 0.701511 1.461003 5 1 0 0.427986 -1.241266 2.256954 6 1 0 0.428034 1.241202 2.257008 7 6 0 -0.381789 -0.696984 -1.056048 8 1 0 -0.005465 -1.343003 -1.837738 9 6 0 -0.381791 0.696994 -1.056054 10 1 0 -0.005451 1.343018 -1.837731 11 1 0 1.158089 2.440242 0.232082 12 1 0 1.158035 -2.440246 0.231986 13 6 0 2.397433 0.779116 -0.580003 14 1 0 2.323960 1.175161 -1.598349 15 1 0 3.357013 1.142098 -0.188733 16 6 0 2.397431 -0.779112 -0.580006 17 1 0 2.324020 -1.175146 -1.598360 18 1 0 3.356987 -1.142095 -0.188677 19 6 0 -1.508558 -1.141801 -0.206661 20 6 0 -1.508549 1.141818 -0.206666 21 8 0 -2.069644 0.000007 0.377779 22 8 0 -1.936787 -2.242367 0.015903 23 8 0 -1.936781 2.242383 0.015895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240538 0.8477408 0.6467122 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3688286405 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ENDOTS_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396768 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-12 3.34D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.62D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15945 1.18249 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72023 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85991 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58156 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09581 4.10947 4.17762 4.30263 Alpha virt. eigenvalues -- 4.34171 4.40754 4.41730 4.50917 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74084 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895993 0.546447 -0.042801 0.512288 0.372197 -0.045389 2 C 0.546447 4.989213 -0.021651 -0.042802 -0.047015 0.005500 3 C -0.042801 -0.021651 4.989197 0.546454 0.005500 -0.047015 4 C 0.512288 -0.042802 0.546454 4.895979 -0.045388 0.372197 5 H 0.372197 -0.047015 0.005500 -0.045388 0.557647 -0.006169 6 H -0.045389 0.005500 -0.047015 0.372197 -0.006169 0.557650 7 C -0.003741 0.100679 -0.018695 -0.030021 0.000664 -0.000076 8 H 0.000292 -0.009886 0.000943 0.000618 -0.000073 0.000007 9 C -0.030023 -0.018697 0.100674 -0.003737 -0.000076 0.000664 10 H 0.000618 0.000943 -0.009884 0.000292 0.000007 -0.000073 11 H 0.006671 0.000227 0.364728 -0.038225 -0.000121 -0.006575 12 H -0.038225 0.364727 0.000227 0.006671 -0.006575 -0.000121 13 C -0.028369 -0.031953 0.372819 -0.031222 -0.000087 0.005056 14 H 0.000743 0.001400 -0.033835 0.003594 0.000012 -0.000151 15 H 0.001668 0.001682 -0.035599 -0.005806 -0.000002 -0.000088 16 C -0.031222 0.372818 -0.031955 -0.028368 0.005056 -0.000087 17 H 0.003594 -0.033834 0.001401 0.000743 -0.000151 0.000012 18 H -0.005807 -0.035599 0.001681 0.001668 -0.000088 -0.000002 19 C -0.002570 -0.005500 0.000234 -0.000913 0.001552 -0.000066 20 C -0.000913 0.000234 -0.005498 -0.002570 -0.000066 0.001552 21 O 0.003592 -0.002028 -0.002027 0.003591 -0.000306 -0.000306 22 O -0.002276 -0.002597 0.000023 0.000144 0.000300 0.000002 23 O 0.000144 0.000023 -0.002597 -0.002276 0.000002 0.000300 7 8 9 10 11 12 1 C -0.003741 0.000292 -0.030023 0.000618 0.006671 -0.038225 2 C 0.100679 -0.009886 -0.018697 0.000943 0.000227 0.364727 3 C -0.018695 0.000943 0.100674 -0.009884 0.364728 0.000227 4 C -0.030021 0.000618 -0.003737 0.000292 -0.038225 0.006671 5 H 0.000664 -0.000073 -0.000076 0.000007 -0.000121 -0.006575 6 H -0.000076 0.000007 0.000664 -0.000073 -0.006575 -0.000121 7 C 5.397116 0.356128 0.368477 -0.030382 0.001416 -0.013644 8 H 0.356128 0.527679 -0.030382 -0.002602 -0.000042 -0.000242 9 C 0.368477 -0.030382 5.397104 0.356128 -0.013642 0.001416 10 H -0.030382 -0.002602 0.356128 0.527680 -0.000242 -0.000042 11 H 0.001416 -0.000042 -0.013642 -0.000242 0.559471 -0.000004 12 H -0.013644 -0.000242 0.001416 -0.000042 -0.000004 0.559472 13 C -0.010361 -0.000388 -0.012747 -0.003140 -0.045641 0.004711 14 H 0.001199 -0.000242 -0.005208 0.004557 -0.001301 -0.000143 15 H 0.000187 0.000014 0.002101 0.000061 -0.000719 -0.000094 16 C -0.012750 -0.003140 -0.010361 -0.000388 0.004711 -0.045640 17 H -0.005207 0.004557 0.001199 -0.000242 -0.000143 -0.001301 18 H 0.002101 0.000061 0.000187 0.000014 -0.000094 -0.000718 19 C 0.325396 -0.026620 -0.030439 0.003712 -0.000021 -0.000207 20 C -0.030438 0.003712 0.325403 -0.026620 -0.000207 -0.000021 21 O -0.099416 0.002655 -0.099415 0.002655 0.000070 0.000070 22 O -0.074189 0.000418 0.003664 -0.000034 0.000000 0.002778 23 O 0.003664 -0.000034 -0.074188 0.000418 0.002777 0.000000 13 14 15 16 17 18 1 C -0.028369 0.000743 0.001668 -0.031222 0.003594 -0.005807 2 C -0.031953 0.001400 0.001682 0.372818 -0.033834 -0.035599 3 C 0.372819 -0.033835 -0.035599 -0.031955 0.001401 0.001681 4 C -0.031222 0.003594 -0.005806 -0.028368 0.000743 0.001668 5 H -0.000087 0.000012 -0.000002 0.005056 -0.000151 -0.000088 6 H 0.005056 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 7 C -0.010361 0.001199 0.000187 -0.012750 -0.005207 0.002101 8 H -0.000388 -0.000242 0.000014 -0.003140 0.004557 0.000061 9 C -0.012747 -0.005208 0.002101 -0.010361 0.001199 0.000187 10 H -0.003140 0.004557 0.000061 -0.000388 -0.000242 0.000014 11 H -0.045641 -0.001301 -0.000719 0.004711 -0.000143 -0.000094 12 H 0.004711 -0.000143 -0.000094 -0.045640 -0.001301 -0.000718 13 C 5.061507 0.364448 0.375138 0.327555 -0.029469 -0.032128 14 H 0.364448 0.587031 -0.037925 -0.029468 -0.009550 0.004233 15 H 0.375138 -0.037925 0.570712 -0.032128 0.004233 -0.011444 16 C 0.327555 -0.029468 -0.032128 5.061507 0.364448 0.375139 17 H -0.029469 -0.009550 0.004233 0.364448 0.587030 -0.037924 18 H -0.032128 0.004233 -0.011444 0.375139 -0.037924 0.570711 19 C 0.000133 -0.000019 0.000002 0.000742 0.000255 -0.000028 20 C 0.000742 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.002570 -0.000913 0.003592 -0.002276 0.000144 2 C -0.005500 0.000234 -0.002028 -0.002597 0.000023 3 C 0.000234 -0.005498 -0.002027 0.000023 -0.002597 4 C -0.000913 -0.002570 0.003591 0.000144 -0.002276 5 H 0.001552 -0.000066 -0.000306 0.000300 0.000002 6 H -0.000066 0.001552 -0.000306 0.000002 0.000300 7 C 0.325396 -0.030438 -0.099416 -0.074189 0.003664 8 H -0.026620 0.003712 0.002655 0.000418 -0.000034 9 C -0.030439 0.325403 -0.099415 0.003664 -0.074188 10 H 0.003712 -0.026620 0.002655 -0.000034 0.000418 11 H -0.000021 -0.000207 0.000070 0.000000 0.002777 12 H -0.000207 -0.000021 0.000070 0.002778 0.000000 13 C 0.000133 0.000742 -0.000007 0.000000 0.000089 14 H -0.000019 0.000255 0.000000 0.000000 0.000004 15 H 0.000002 -0.000028 0.000000 0.000000 -0.000001 16 C 0.000742 0.000133 -0.000007 0.000089 0.000000 17 H 0.000255 -0.000019 0.000000 0.000004 0.000000 18 H -0.000028 0.000002 0.000000 -0.000001 0.000000 19 C 4.305760 -0.025546 0.215547 0.610136 0.000059 20 C -0.025546 4.305759 0.215542 0.000059 0.610139 21 O 0.215547 0.215542 8.360695 -0.065070 -0.065070 22 O 0.610136 0.000059 -0.065070 7.984613 -0.000027 23 O 0.000059 0.610139 -0.065070 -0.000027 7.984609 Mulliken charges: 1 1 C -0.112912 2 C -0.132331 3 C -0.132324 4 C -0.112913 5 H 0.163181 6 H 0.163179 7 C -0.228109 8 H 0.176568 9 C -0.228102 10 H 0.176565 11 H 0.166904 12 H 0.166905 13 C -0.286687 14 H 0.150364 15 H 0.168036 16 C -0.286684 17 H 0.150363 18 H 0.168036 19 C 0.628399 20 C 0.628394 21 O -0.470765 22 O -0.458035 23 O -0.458033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050269 2 C 0.034574 3 C 0.034580 4 C 0.050266 7 C -0.051540 9 C -0.051537 13 C 0.031713 16 C 0.031715 19 C 0.628399 20 C 0.628394 21 O -0.470765 22 O -0.458035 23 O -0.458033 APT charges: 1 1 C -0.096311 2 C 0.114579 3 C 0.114599 4 C -0.096314 5 H 0.048043 6 H 0.048041 7 C -0.140876 8 H 0.043496 9 C -0.140917 10 H 0.043499 11 H 0.003847 12 H 0.003849 13 C 0.074760 14 H -0.020086 15 H -0.024410 16 C 0.074766 17 H -0.020088 18 H -0.024410 19 C 1.079628 20 C 1.079645 21 O -0.752023 22 O -0.706655 23 O -0.706662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048269 2 C 0.118429 3 C 0.118446 4 C -0.048272 7 C -0.097380 9 C -0.097419 13 C 0.030264 16 C 0.030268 19 C 1.079628 20 C 1.079645 21 O -0.752023 22 O -0.706655 23 O -0.706662 Electronic spatial extent (au): = 1919.9138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0841 ZZ= -69.1610 XY= 0.0001 XZ= 0.6970 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7010 YY= -4.6111 ZZ= 8.3121 XY= 0.0001 XZ= 0.6970 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7880 YYY= -0.0001 ZZZ= 1.7515 XYY= 27.6194 XXY= 0.0002 XXZ= -9.5772 XZZ= -7.9237 YZZ= 0.0000 YYZ= -1.0036 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7358 YYYY= -846.9419 ZZZZ= -371.7370 XXXY= 0.0004 XXXZ= 3.5580 YYYX= 0.0010 YYYZ= 0.0005 ZZZX= -14.3656 ZZZY= 0.0002 XXYY= -393.4703 XXZZ= -282.7924 YYZZ= -183.2090 XXYZ= 0.0001 YYXZ= -1.2254 ZZXY= 0.0001 N-N= 8.133688286405D+02 E-N=-3.054108727000D+03 KE= 6.071004876481D+02 Exact polarizability: 116.716 0.000 120.936 1.898 0.000 93.072 Approx polarizability: 182.088 -0.001 232.691 16.761 -0.001 170.737 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 --- -447.0433 -14.2592 -0.0011 -0.0009 -0.0006 4.5130 Low frequencies --- 11.2914 59.6511 118.3556 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2476588 23.7352697 7.2772118 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 -- -447.0427 59.6376 118.3340 Red. masses -- 7.5737 4.5306 6.0166 Frc consts -- 0.8918 0.0095 0.0496 IR Inten -- 1.4405 1.2845 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 2 6 0.28 -0.09 0.24 -0.05 0.02 0.15 0.18 0.02 0.08 3 6 0.28 0.09 0.24 0.05 0.02 -0.15 -0.18 0.02 -0.08 4 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 5 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 6 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 7 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 8 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 9 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 10 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 11 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 12 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 13 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 14 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 15 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 16 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 17 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 18 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 19 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 20 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 21 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 23 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.1291 164.5503 175.4831 Red. masses -- 6.9820 4.9134 15.1602 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0319 0.0021 2.3968 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 2 6 0.14 0.00 0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 3 6 0.14 0.00 0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 4 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 5 1 0.36 0.00 0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 6 1 0.36 0.00 0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 7 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 8 1 0.06 0.01 0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 9 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 -0.03 10 1 0.06 -0.01 0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 11 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 12 1 0.15 -0.01 0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 13 6 0.04 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 14 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 15 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 16 6 0.04 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 0.02 17 1 -0.06 0.00 -0.06 0.23 -0.18 0.13 0.02 0.00 0.02 18 1 0.09 0.00 -0.17 0.19 0.16 0.15 -0.01 0.00 0.04 19 6 -0.12 0.01 -0.01 0.04 0.07 -0.02 0.08 0.02 0.06 20 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 21 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 22 8 -0.21 0.01 -0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 23 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 7 8 9 A A A Frequencies -- 208.6093 242.3414 365.1846 Red. masses -- 1.9732 3.9025 3.2798 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0722 2.7889 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 3 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 4 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 5 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 6 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 7 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 8 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 9 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 10 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 11 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 12 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 13 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 14 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 15 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 16 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 17 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 18 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 19 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 20 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 21 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 22 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 23 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 409.0530 414.8537 537.5406 Red. masses -- 9.1848 6.2821 4.5705 Frc consts -- 0.9055 0.6370 0.7781 IR Inten -- 7.9880 1.0990 0.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 2 6 0.05 0.00 0.06 0.02 -0.02 -0.03 0.13 0.03 -0.09 3 6 0.05 0.00 0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 4 6 -0.06 0.00 0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 5 1 -0.10 -0.02 -0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 6 1 -0.10 0.02 -0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 7 6 0.18 -0.02 -0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 8 1 0.26 0.01 -0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 9 6 0.18 0.02 -0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 10 1 0.26 -0.01 -0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 11 1 0.12 0.02 0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 12 1 0.12 -0.02 0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 13 6 -0.05 0.00 -0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 14 1 -0.20 0.00 -0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 15 1 0.02 0.00 -0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 16 6 -0.05 0.00 -0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 17 1 -0.20 0.00 -0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 18 1 0.02 0.00 -0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 19 6 0.08 0.02 -0.09 0.12 0.07 0.13 0.01 -0.02 0.00 20 6 0.08 -0.02 -0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 21 8 0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 -0.25 0.22 0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 23 8 -0.25 -0.22 0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.2467 593.1919 600.6152 Red. masses -- 3.0961 6.0100 4.7772 Frc consts -- 0.5563 1.2460 1.0154 IR Inten -- 0.4126 0.1649 5.9009 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 2 6 -0.07 0.05 -0.10 0.02 0.31 0.01 0.01 -0.02 0.06 3 6 0.07 0.05 0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 4 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 5 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 6 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 7 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 8 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 9 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 10 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 11 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 12 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 13 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 14 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 15 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 16 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 17 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 18 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 19 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 20 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 21 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 22 8 -0.04 0.00 0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 23 8 0.04 0.00 -0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 16 17 18 A A A Frequencies -- 625.2109 717.7787 730.7801 Red. masses -- 9.3284 8.0406 4.1073 Frc consts -- 2.1484 2.4407 1.2924 IR Inten -- 3.6274 22.4924 17.3999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 0.02 -0.03 0.02 0.03 0.00 0.00 2 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 3 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 0.03 0.00 0.00 5 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 -0.19 0.04 -0.11 6 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 -0.19 -0.04 -0.11 7 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 0.04 0.01 0.06 8 1 -0.26 -0.22 0.04 0.01 0.29 0.28 0.44 -0.04 0.30 9 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 0.04 -0.01 0.06 10 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 0.44 0.04 0.30 11 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 -0.15 -0.03 -0.09 12 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 -0.15 0.03 -0.09 13 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.00 14 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 -0.01 -0.01 -0.01 15 1 0.02 0.04 -0.02 -0.02 0.00 0.02 0.01 0.02 -0.03 16 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 0.00 17 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 -0.01 0.01 -0.01 18 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 0.01 -0.02 -0.03 19 6 0.04 0.33 0.08 -0.12 -0.04 0.27 -0.21 0.06 -0.23 20 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 -0.21 -0.06 -0.23 21 8 -0.22 0.00 0.09 0.00 -0.10 0.00 0.06 0.00 0.15 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 0.07 0.02 0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 0.07 -0.02 0.05 19 20 21 A A A Frequencies -- 746.9442 759.7861 814.3274 Red. masses -- 1.2785 8.4071 1.2311 Frc consts -- 0.4203 2.8594 0.4810 IR Inten -- 15.5462 1.8919 30.7563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 2 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 3 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 4 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 5 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 6 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 7 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 8 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 9 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 10 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 11 1 0.40 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 12 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 13 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 14 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 15 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 16 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 17 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 18 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 19 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 20 6 -0.04 -0.02 -0.04 -0.38 -0.05 -0.32 -0.02 -0.01 -0.02 21 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 22 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6486 847.2379 863.6660 Red. masses -- 2.7126 1.5549 1.3079 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6753 0.5539 20.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 -0.05 0.04 -0.09 -0.04 -0.01 -0.01 2 6 -0.05 -0.11 0.05 -0.02 -0.07 -0.02 -0.05 -0.02 -0.01 3 6 -0.05 0.11 0.05 0.02 -0.07 0.02 -0.05 0.02 -0.01 4 6 -0.04 0.01 0.07 0.05 0.04 0.09 -0.04 0.01 -0.01 5 1 -0.05 0.04 0.10 0.26 -0.02 0.06 0.27 -0.03 0.17 6 1 -0.05 -0.04 0.10 -0.26 -0.02 -0.06 0.27 0.03 0.17 7 6 0.01 0.00 0.00 0.01 0.03 0.02 -0.02 0.01 -0.03 8 1 -0.08 0.04 -0.08 0.00 0.04 0.00 0.34 -0.13 0.27 9 6 0.01 0.00 0.00 -0.01 0.03 -0.02 -0.02 -0.01 -0.03 10 1 -0.08 -0.04 -0.08 0.00 0.04 0.00 0.34 0.13 0.27 11 1 -0.26 0.09 0.12 -0.46 -0.16 -0.33 -0.14 0.01 -0.03 12 1 -0.26 -0.09 0.12 0.46 -0.16 0.33 -0.14 -0.01 -0.03 13 6 0.08 0.16 -0.14 0.07 0.02 0.00 0.07 0.03 0.01 14 1 0.32 0.40 -0.07 -0.11 0.01 0.01 -0.14 -0.17 -0.06 15 1 0.06 -0.09 0.14 0.14 0.02 -0.16 0.07 0.25 -0.20 16 6 0.08 -0.16 -0.14 -0.07 0.02 0.00 0.07 -0.03 0.01 17 1 0.32 -0.40 -0.07 0.11 0.01 -0.01 -0.14 0.17 -0.06 18 1 0.06 0.09 0.14 -0.14 0.02 0.16 0.07 -0.25 -0.20 19 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.03 20 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 0.03 21 8 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8352 902.4645 915.4807 Red. masses -- 8.3366 3.5733 2.5865 Frc consts -- 3.9242 1.7147 1.2772 IR Inten -- 4.5946 135.7853 13.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 2 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 3 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 4 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 5 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 6 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 7 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 8 1 0.29 -0.15 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 9 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 10 1 0.29 0.15 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 11 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 12 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 13 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 14 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 15 1 0.00 -0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 16 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 17 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 18 1 0.00 0.08 -0.01 -0.14 -0.10 0.13 0.18 0.16 -0.14 19 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 20 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 21 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 22 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 23 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0468 983.4951 988.9946 Red. masses -- 1.4660 1.7896 1.2803 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.3002 5.7648 4.2293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 2 6 0.03 0.08 -0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 3 6 -0.03 0.08 0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 4 6 0.01 -0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 5 1 -0.04 -0.09 -0.06 0.51 -0.12 0.37 -0.27 0.11 -0.16 6 1 0.04 -0.09 0.06 -0.51 -0.12 -0.37 -0.27 -0.11 -0.16 7 6 0.07 -0.01 0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 8 1 -0.39 0.19 -0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 9 6 -0.07 -0.01 -0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 10 1 0.39 0.19 0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 11 1 -0.24 0.05 -0.01 -0.05 0.08 0.03 0.35 0.07 0.41 12 1 0.24 0.05 0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 13 6 0.02 -0.03 -0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 14 1 0.20 -0.12 -0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 15 1 0.01 -0.11 0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 16 6 -0.02 -0.03 0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 17 1 -0.20 -0.12 0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 18 1 -0.01 -0.11 -0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 19 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 22 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4575 1029.0871 1053.0650 Red. masses -- 1.6597 2.6730 1.8127 Frc consts -- 1.0263 1.6678 1.1844 IR Inten -- 1.7064 2.4741 7.7565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.10 0.01 0.10 -0.13 -0.05 0.00 0.03 2 6 -0.04 0.07 -0.02 0.05 0.13 0.04 0.08 0.02 0.05 3 6 0.04 0.07 0.02 0.05 -0.13 0.04 -0.08 0.02 -0.05 4 6 0.00 -0.05 -0.10 0.01 -0.10 -0.13 0.05 0.00 -0.03 5 1 -0.37 0.05 -0.07 0.23 0.06 -0.04 0.02 -0.01 0.07 6 1 0.37 0.05 0.07 0.23 -0.06 -0.04 -0.02 -0.01 -0.07 7 6 -0.03 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 8 1 0.10 -0.05 0.11 -0.01 0.15 -0.11 -0.26 0.02 -0.10 9 6 0.03 0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.04 10 1 -0.10 -0.05 -0.11 -0.01 -0.15 -0.11 0.26 0.02 0.10 11 1 -0.44 -0.02 -0.26 -0.25 -0.17 0.24 0.21 0.07 0.16 12 1 0.44 -0.02 0.26 -0.25 0.17 0.24 -0.21 0.07 -0.16 13 6 -0.04 -0.03 0.08 -0.04 0.15 0.05 0.07 -0.01 0.13 14 1 -0.16 -0.02 0.10 -0.21 0.31 0.13 -0.35 -0.13 0.11 15 1 0.02 -0.03 -0.07 -0.04 0.17 0.03 0.22 0.07 -0.32 16 6 0.04 -0.03 -0.08 -0.04 -0.15 0.05 -0.07 -0.01 -0.13 17 1 0.16 -0.02 -0.10 -0.21 -0.31 0.13 0.35 -0.13 -0.11 18 1 -0.02 -0.03 0.07 -0.04 -0.17 0.03 -0.22 0.07 0.32 19 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 20 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0487 1084.0496 1114.5844 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4597 35.3660 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.10 0.05 2 6 -0.04 0.00 -0.01 0.03 0.00 0.02 0.04 -0.01 -0.07 3 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 0.04 0.01 -0.07 4 6 0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 0.10 0.05 5 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 0.03 -0.44 -0.14 6 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 0.03 0.44 -0.14 7 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 8 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 -0.02 0.01 9 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 10 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 0.02 0.01 11 1 0.12 0.03 0.08 0.05 0.02 0.04 0.26 0.03 -0.24 12 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 0.26 -0.03 -0.24 13 6 0.01 -0.01 -0.01 0.04 0.00 0.03 -0.04 0.11 0.03 14 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 -0.11 0.16 0.05 15 1 -0.03 0.08 0.01 0.07 0.02 -0.08 -0.10 0.27 0.06 16 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 -0.04 -0.11 0.03 17 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 -0.11 -0.16 0.05 18 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 -0.10 -0.27 0.06 19 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 20 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 21 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0399 1192.3961 1236.3673 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8731 1.0126 IR Inten -- 1.0506 2.0903 19.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 -0.01 0.02 0.00 2 6 -0.03 0.04 0.06 0.00 0.00 -0.02 0.04 0.01 0.03 3 6 0.03 0.04 -0.06 0.00 0.00 -0.02 0.04 -0.01 0.03 4 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.00 5 1 0.07 -0.36 -0.21 -0.08 0.41 0.23 -0.02 0.18 0.10 6 1 -0.07 -0.36 0.21 -0.08 -0.41 0.23 -0.02 -0.18 0.10 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 8 1 -0.03 0.01 -0.03 0.06 0.02 0.01 -0.08 -0.04 0.00 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 10 1 0.03 0.01 0.03 0.06 -0.02 0.01 -0.08 0.04 0.00 11 1 0.28 0.05 -0.47 0.25 0.02 -0.32 -0.02 -0.03 -0.12 12 1 -0.28 0.05 0.47 0.25 -0.02 -0.32 -0.02 0.03 -0.12 13 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 14 1 -0.03 0.05 0.03 -0.15 0.27 0.12 0.18 -0.23 -0.14 15 1 -0.04 0.11 0.01 0.03 0.00 -0.03 -0.29 0.43 0.24 16 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.04 17 1 0.03 0.05 -0.03 -0.15 -0.27 0.12 0.18 0.23 -0.14 18 1 0.04 0.11 -0.01 0.03 0.00 -0.03 -0.29 -0.43 0.24 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9082 1291.2304 1318.7710 Red. masses -- 7.5847 1.0896 1.9935 Frc consts -- 7.1726 1.0703 2.0427 IR Inten -- 254.4427 1.4086 3.5684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 0.06 0.06 2 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 0.07 0.02 -0.08 3 6 0.01 0.01 -0.03 0.02 0.00 0.02 0.07 -0.02 -0.08 4 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.06 0.06 5 1 0.02 -0.09 -0.04 0.01 0.03 0.02 -0.05 0.15 0.12 6 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 -0.05 -0.15 0.12 7 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 -0.02 -0.04 -0.01 8 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 0.13 0.06 -0.02 9 6 -0.14 0.07 0.10 0.00 0.00 0.01 -0.02 0.04 -0.01 10 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 0.13 -0.06 -0.02 11 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 0.04 -0.01 0.03 12 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 0.04 0.01 0.03 13 6 0.00 0.01 0.02 0.04 -0.01 0.04 -0.06 0.13 0.04 14 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 0.24 -0.42 -0.19 15 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 0.16 -0.29 -0.13 16 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 -0.06 -0.13 0.04 17 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 0.24 0.42 -0.19 18 1 0.11 0.18 -0.09 0.18 0.49 -0.13 0.16 0.29 -0.13 19 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 20 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 21 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1340.4110 1371.5975 1407.2421 Red. masses -- 1.8404 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5790 0.4874 2.6842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.07 0.04 -0.08 3 6 0.01 0.00 0.00 -0.02 -0.01 0.03 -0.07 0.04 0.08 4 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.06 0.01 5 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 -0.06 0.39 0.25 6 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 0.06 0.39 -0.25 7 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 0.03 -0.01 9 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 0.01 0.00 -0.01 10 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 0.03 0.01 11 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 0.18 0.05 -0.32 12 1 0.01 0.00 0.00 -0.18 -0.01 0.27 -0.18 0.05 0.32 13 6 -0.01 0.01 0.01 -0.05 0.08 0.04 0.07 -0.05 -0.06 14 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 -0.12 0.24 0.06 15 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 -0.08 0.19 0.09 16 6 0.01 0.01 -0.01 0.05 0.08 -0.04 -0.07 -0.05 0.06 17 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 0.12 0.24 -0.06 18 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 0.08 0.19 -0.09 19 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7008 1482.4175 1516.1168 Red. masses -- 3.0453 1.9541 1.1118 Frc consts -- 3.7035 2.5301 1.5058 IR Inten -- 26.2553 3.3223 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 -0.01 0.01 0.03 2 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 3 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 4 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 0.01 0.01 -0.03 5 1 0.01 0.09 0.06 0.08 -0.21 -0.23 0.01 -0.07 -0.02 6 1 0.01 -0.09 0.06 0.08 0.21 -0.23 -0.01 -0.07 0.02 7 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 8 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 9 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 10 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 11 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 12 1 0.22 0.03 -0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 13 6 0.00 0.07 0.00 0.01 0.04 -0.02 0.03 0.04 -0.03 14 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 15 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 -0.07 -0.23 0.42 16 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 -0.03 0.04 0.03 17 1 0.09 0.22 -0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 18 1 0.14 0.24 -0.06 0.08 0.10 -0.05 0.07 -0.23 -0.42 19 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5156 1558.3342 1589.4439 Red. masses -- 1.3475 2.6247 3.3582 Frc consts -- 1.8719 3.7554 4.9986 IR Inten -- 7.8778 3.2421 9.4532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 2 6 0.00 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 3 6 0.00 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 4 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 5 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 6 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 7 6 0.00 0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 8 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 9 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 10 1 -0.05 0.02 0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 11 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 12 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 13 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 14 1 0.42 0.23 0.08 -0.42 -0.07 0.00 0.25 0.02 -0.04 15 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 16 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 17 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 18 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8642 1913.3651 3034.4562 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0304 5.8054 IR Inten -- 570.0255 271.4888 16.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 8 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 9 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 10 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 11 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 12 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 14 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.18 15 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 0.25 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 17 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.18 18 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 -0.25 19 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 20 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6132 3076.2742 3095.5043 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8540 9.0372 30.9180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 13 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 14 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.23 0.61 15 1 0.57 0.20 0.25 0.16 0.06 0.05 0.23 0.09 0.08 16 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 17 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.63 0.05 0.23 0.61 18 1 0.57 -0.20 0.25 -0.16 0.06 -0.05 0.23 -0.09 0.08 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4249 3189.8660 3200.6279 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6077 1.0671 10.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 5 1 -0.21 -0.23 0.34 0.13 0.14 -0.20 0.25 0.26 -0.40 6 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 11 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 12 1 0.08 0.53 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0462 3250.6568 3265.0264 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6833 0.8539 0.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 -0.25 0.42 0.51 -0.25 0.42 0.50 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 0.25 0.42 -0.51 -0.25 -0.42 0.50 11 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 12 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.396902128.883222790.64042 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84774 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.3 (Joules/Mol) 113.73956 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.26 181.47 236.75 252.48 (Kelvin) 300.14 348.67 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.72 1051.43 1074.68 1093.16 1171.63 1206.63 1218.98 1242.62 1286.03 1298.44 1317.17 1351.08 1415.03 1422.94 1473.96 1480.62 1515.12 1529.49 1559.70 1603.64 1707.88 1715.59 1778.85 1822.80 1857.79 1897.41 1928.55 1973.42 2024.70 2067.09 2132.87 2181.35 2209.26 2242.09 2286.85 2667.29 2752.90 4365.90 4389.15 4426.07 4453.73 4583.11 4589.50 4604.98 4621.41 4676.96 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187779D-66 -66.726353 -153.643106 Total V=0 0.441795D+17 16.645221 38.327038 Vib (Bot) 0.189780D-80 -80.721750 -185.868699 Vib (Bot) 1 0.346278D+01 0.539424 1.242070 Vib (Bot) 2 0.172762D+01 0.237447 0.546743 Vib (Bot) 3 0.161787D+01 0.208943 0.481110 Vib (Bot) 4 0.122685D+01 0.088792 0.204452 Vib (Bot) 5 0.114632D+01 0.059307 0.136558 Vib (Bot) 6 0.952626D+00 -0.021077 -0.048533 Vib (Bot) 7 0.808243D+00 -0.092458 -0.212892 Vib (Bot) 8 0.500171D+00 -0.300881 -0.692804 Vib (Bot) 9 0.432823D+00 -0.363690 -0.837427 Vib (Bot) 10 0.424915D+00 -0.371698 -0.855866 Vib (Bot) 11 0.295426D+00 -0.529552 -1.219338 Vib (Bot) 12 0.283558D+00 -0.547358 -1.260339 Vib (Bot) 13 0.253483D+00 -0.596050 -1.372457 Vib (Bot) 14 0.248454D+00 -0.604754 -1.392497 Vib (V=0) 0.446502D+03 2.649824 6.101445 Vib (V=0) 1 0.399869D+01 0.601917 1.385966 Vib (V=0) 2 0.229852D+01 0.361448 0.832264 Vib (V=0) 3 0.219337D+01 0.341112 0.785439 Vib (V=0) 4 0.182483D+01 0.261222 0.601485 Vib (V=0) 5 0.175062D+01 0.243192 0.559971 Vib (V=0) 6 0.157587D+01 0.197520 0.454808 Vib (V=0) 7 0.145040D+01 0.161487 0.371838 Vib (V=0) 8 0.120723D+01 0.081789 0.188327 Vib (V=0) 9 0.116131D+01 0.064950 0.149552 Vib (V=0) 10 0.115617D+01 0.063020 0.145109 Vib (V=0) 11 0.108075D+01 0.033727 0.077660 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105945D+07 6.025081 13.873263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005862 -0.000000960 -0.000000428 2 6 -0.000002467 0.000000422 -0.000002830 3 6 -0.000000432 0.000000440 -0.000002256 4 6 -0.000005905 -0.000000728 -0.000002147 5 1 -0.000008981 0.000000210 0.000000697 6 1 -0.000008838 0.000000224 0.000000680 7 6 0.000003011 0.000000008 0.000003043 8 1 0.000006974 -0.000000025 0.000002419 9 6 0.000004453 -0.000000277 0.000004482 10 1 0.000006304 -0.000000019 0.000002260 11 1 -0.000001341 -0.000000017 -0.000001969 12 1 -0.000001108 -0.000000024 -0.000002169 13 6 0.000001629 0.000000036 -0.000006533 14 1 0.000005455 0.000000292 -0.000006471 15 1 0.000000523 0.000000084 -0.000010234 16 6 0.000002047 0.000000057 -0.000006990 17 1 0.000006004 0.000000249 -0.000006499 18 1 0.000000256 0.000000070 -0.000010623 19 6 -0.000000038 0.000000413 0.000007983 20 6 0.000000679 0.000000245 0.000007980 21 8 -0.000001679 -0.000000837 0.000010235 22 8 -0.000000284 0.000000123 0.000009509 23 8 -0.000000400 0.000000014 0.000009862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010623 RMS 0.000004365 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000881 RMS 0.000000153 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02139 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00949 0.01010 0.01312 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02541 0.02738 0.03208 0.03457 0.03838 Eigenvalues --- 0.03872 0.04082 0.04086 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06175 0.06993 Eigenvalues --- 0.07069 0.08937 0.10739 0.11594 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17182 0.21505 Eigenvalues --- 0.21664 0.23676 0.24208 0.25667 0.26974 Eigenvalues --- 0.29032 0.30254 0.30324 0.32820 0.33086 Eigenvalues --- 0.33521 0.33745 0.35318 0.35778 0.35902 Eigenvalues --- 0.35940 0.36069 0.36163 0.40434 0.41814 Eigenvalues --- 0.43685 0.90870 0.91771 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D33 D61 1 0.52956 0.52954 -0.14366 0.14366 0.13915 D63 D20 D46 D6 D34 1 -0.13915 0.13630 -0.13629 -0.13133 0.13133 Angle between quadratic step and forces= 69.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R2 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 4.28647 0.00000 0.00000 0.00007 0.00007 4.28654 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R7 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R8 4.28661 0.00000 0.00000 -0.00007 -0.00007 4.28654 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R13 2.63424 0.00000 0.00000 0.00000 0.00000 2.63424 R14 2.79585 0.00000 0.00000 -0.00001 -0.00001 2.79585 R15 4.43663 0.00000 0.00000 -0.00007 -0.00007 4.43656 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R18 4.43649 0.00000 0.00000 0.00007 0.00007 4.43655 R19 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R20 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R21 2.94463 0.00000 0.00000 0.00000 0.00000 2.94463 R22 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R23 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R24 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R25 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R26 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R27 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A2 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A5 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A6 2.08744 0.00000 0.00000 0.00001 0.00001 2.08744 A7 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A8 1.64605 0.00000 0.00000 -0.00002 -0.00002 1.64603 A9 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A10 1.72761 0.00000 0.00000 0.00001 0.00001 1.72762 A11 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A12 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A13 1.72162 0.00000 0.00000 0.00000 0.00000 1.72161 A14 1.64601 0.00000 0.00000 0.00002 0.00002 1.64603 A15 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A16 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A19 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A20 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A21 1.70821 0.00000 0.00000 0.00000 0.00000 1.70821 A22 2.21086 0.00000 0.00000 0.00001 0.00001 2.21086 A23 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A24 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A25 1.80166 0.00000 0.00000 0.00001 0.00001 1.80167 A26 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A27 1.56652 0.00000 0.00000 0.00000 0.00000 1.56653 A28 1.70820 0.00000 0.00000 0.00000 0.00000 1.70821 A29 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A30 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A31 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A32 1.80167 0.00000 0.00000 -0.00001 -0.00001 1.80167 A33 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A34 1.86742 0.00000 0.00000 0.00000 0.00000 1.86741 A35 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A36 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A37 1.94083 0.00000 0.00000 0.00000 0.00000 1.94082 A38 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A39 1.75915 0.00000 0.00000 -0.00003 -0.00003 1.75912 A40 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A41 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A42 1.86741 0.00000 0.00000 0.00001 0.00001 1.86741 A43 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A44 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A45 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A46 1.75909 0.00000 0.00000 0.00003 0.00003 1.75912 A47 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A48 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A49 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A50 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A51 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A52 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A53 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 D1 -1.13135 0.00000 0.00000 0.00002 0.00002 -1.13133 D2 -2.96660 0.00000 0.00000 0.00002 0.00002 -2.96659 D3 0.61777 0.00000 0.00000 -0.00001 -0.00001 0.61776 D4 1.75662 0.00000 0.00000 0.00002 0.00002 1.75664 D5 -0.07864 0.00000 0.00000 0.00002 0.00002 -0.07862 D6 -2.77745 0.00000 0.00000 -0.00001 -0.00001 -2.77746 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D9 -2.88878 0.00000 0.00000 0.00000 0.00000 -2.88878 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.05582 0.00000 0.00000 -0.00001 -0.00001 -3.05583 D12 0.98311 0.00000 0.00000 -0.00001 -0.00001 0.98309 D13 -0.95626 0.00000 0.00000 -0.00001 -0.00001 -0.95627 D14 -0.93820 0.00000 0.00000 -0.00001 -0.00001 -0.93821 D15 3.10073 0.00000 0.00000 -0.00001 -0.00001 3.10071 D16 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16135 D17 1.11738 0.00000 0.00000 -0.00001 -0.00001 1.11737 D18 -1.12688 0.00000 0.00000 -0.00002 -0.00002 -1.12690 D19 -3.06625 0.00000 0.00000 -0.00001 -0.00001 -3.06626 D20 -0.58482 0.00000 0.00000 0.00004 0.00004 -0.58477 D21 -2.76955 0.00000 0.00000 0.00004 0.00004 -2.76950 D22 1.51328 0.00000 0.00000 0.00004 0.00004 1.51332 D23 1.21085 0.00000 0.00000 0.00002 0.00002 1.21087 D24 -0.97388 0.00000 0.00000 0.00002 0.00002 -0.97386 D25 -2.97424 0.00000 0.00000 0.00002 0.00002 -2.97422 D26 2.98947 0.00000 0.00000 0.00001 0.00001 2.98948 D27 0.80474 0.00000 0.00000 0.00001 0.00001 0.80475 D28 -1.19562 0.00000 0.00000 0.00001 0.00001 -1.19561 D29 1.13131 0.00000 0.00000 0.00002 0.00002 1.13133 D30 -1.75666 0.00000 0.00000 0.00002 0.00002 -1.75664 D31 2.96657 0.00000 0.00000 0.00002 0.00002 2.96658 D32 0.07860 0.00000 0.00000 0.00002 0.00002 0.07862 D33 -0.61775 0.00000 0.00000 -0.00001 -0.00001 -0.61776 D34 2.77747 0.00000 0.00000 -0.00001 -0.00001 2.77746 D35 -0.98308 0.00000 0.00000 -0.00001 -0.00001 -0.98309 D36 3.05584 0.00000 0.00000 -0.00001 -0.00001 3.05583 D37 0.95628 0.00000 0.00000 -0.00001 -0.00001 0.95627 D38 -3.10070 0.00000 0.00000 -0.00001 -0.00001 -3.10071 D39 0.93822 0.00000 0.00000 -0.00001 -0.00001 0.93821 D40 -1.16134 0.00000 0.00000 -0.00001 -0.00001 -1.16135 D41 1.12691 0.00000 0.00000 -0.00002 -0.00002 1.12690 D42 -1.11736 0.00000 0.00000 -0.00001 -0.00001 -1.11737 D43 3.06627 0.00000 0.00000 -0.00001 -0.00001 3.06626 D44 2.76946 0.00000 0.00000 0.00004 0.00004 2.76950 D45 -1.51337 0.00000 0.00000 0.00004 0.00004 -1.51332 D46 0.58473 0.00000 0.00000 0.00004 0.00004 0.58477 D47 0.97384 0.00000 0.00000 0.00002 0.00002 0.97386 D48 2.97420 0.00000 0.00000 0.00002 0.00002 2.97422 D49 -1.21089 0.00000 0.00000 0.00002 0.00002 -1.21087 D50 -0.80477 0.00000 0.00000 0.00001 0.00001 -0.80476 D51 1.19559 0.00000 0.00000 0.00001 0.00001 1.19560 D52 -2.98950 0.00000 0.00000 0.00001 0.00001 -2.98948 D53 -0.64276 0.00000 0.00000 0.00000 0.00000 -0.64276 D54 1.30093 0.00000 0.00000 -0.00001 -0.00001 1.30092 D55 -2.36993 0.00000 0.00000 0.00001 0.00001 -2.36992 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 1.79680 0.00000 0.00000 0.00002 0.00002 1.79682 D58 -1.82093 0.00000 0.00000 0.00000 0.00000 -1.82093 D59 -1.79684 0.00000 0.00000 0.00002 0.00002 -1.79682 D60 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D61 2.66542 0.00000 0.00000 0.00001 0.00001 2.66543 D62 1.82093 0.00000 0.00000 0.00000 0.00000 1.82093 D63 -2.66544 0.00000 0.00000 0.00001 0.00001 -2.66543 D64 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D65 1.83764 0.00000 0.00000 -0.00001 -0.00001 1.83764 D66 -1.29533 0.00000 0.00000 -0.00001 -0.00001 -1.29535 D67 -2.79975 0.00000 0.00000 -0.00001 -0.00001 -2.79976 D68 0.35046 0.00000 0.00000 -0.00002 -0.00002 0.35044 D69 -0.09669 0.00000 0.00000 0.00001 0.00001 -0.09669 D70 3.05352 0.00000 0.00000 0.00000 0.00000 3.05352 D71 0.32069 0.00000 0.00000 0.00000 0.00000 0.32069 D72 0.64275 0.00000 0.00000 0.00000 0.00000 0.64276 D73 -1.30091 0.00000 0.00000 -0.00001 -0.00001 -1.30092 D74 2.36992 0.00000 0.00000 0.00001 0.00001 2.36993 D75 -1.83763 0.00000 0.00000 -0.00001 -0.00001 -1.83764 D76 1.29536 0.00000 0.00000 -0.00001 -0.00001 1.29535 D77 0.09668 0.00000 0.00000 0.00001 0.00001 0.09669 D78 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D79 2.79978 0.00000 0.00000 -0.00001 -0.00001 2.79976 D80 -0.35042 0.00000 0.00000 -0.00002 -0.00002 -0.35044 D81 -0.32069 0.00000 0.00000 0.00000 0.00000 -0.32069 D82 -0.62526 0.00000 0.00000 0.00001 0.00001 -0.62525 D83 -2.63992 0.00000 0.00000 0.00001 0.00001 -2.63991 D84 1.57493 0.00000 0.00000 0.00001 0.00001 1.57494 D85 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D86 2.17847 0.00000 0.00000 -0.00006 -0.00006 2.17841 D87 -2.07473 0.00000 0.00000 -0.00006 -0.00006 -2.07478 D88 -2.17835 0.00000 0.00000 -0.00006 -0.00006 -2.17841 D89 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D90 2.03005 0.00000 0.00000 -0.00006 -0.00006 2.02999 D91 2.07484 0.00000 0.00000 -0.00006 -0.00006 2.07479 D92 -2.02993 0.00000 0.00000 -0.00006 -0.00006 -2.02999 D93 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D94 0.62524 0.00000 0.00000 0.00001 0.00001 0.62525 D95 -1.57495 0.00000 0.00000 0.00001 0.00001 -1.57494 D96 2.63990 0.00000 0.00000 0.00001 0.00001 2.63991 D97 0.15978 0.00000 0.00000 0.00000 0.00000 0.15978 D98 -2.98949 0.00000 0.00000 0.00000 0.00000 -2.98948 D99 -0.15978 0.00000 0.00000 0.00000 0.00000 -0.15978 D100 2.98948 0.00000 0.00000 0.00000 0.00000 2.98948 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.003371D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2683 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2684 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0817 -DE/DX = 0.0 ! ! R13 R(7,9) 1.394 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4795 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3478 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R17 R(9,20) 1.4795 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3477 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R20 R(13,15) 1.098 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0951 -DE/DX = 0.0 ! ! R23 R(16,18) 1.098 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4 -DE/DX = 0.0 ! ! R25 R(19,22) 1.2017 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4 -DE/DX = 0.0 ! ! R27 R(20,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5082 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0941 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7787 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9857 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9665 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6013 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.641 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.3118 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6237 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9847 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9667 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6023 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.6414 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.3092 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6238 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5085 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7789 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0937 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.7553 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.1427 -DE/DX = 0.0 ! ! A21 A(2,7,19) 97.8733 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.6727 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.0191 -DE/DX = 0.0 ! ! A24 A(9,7,19) 107.4969 -DE/DX = 0.0 ! ! A25 A(7,8,17) 103.2275 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.1413 -DE/DX = 0.0 ! ! A27 A(3,9,10) 89.7552 -DE/DX = 0.0 ! ! A28 A(3,9,20) 97.8728 -DE/DX = 0.0 ! ! A29 A(7,9,10) 126.6734 -DE/DX = 0.0 ! ! A30 A(7,9,20) 107.4971 -DE/DX = 0.0 ! ! A31 A(10,9,20) 120.0192 -DE/DX = 0.0 ! ! A32 A(9,10,14) 103.2282 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.5358 -DE/DX = 0.0 ! ! A34 A(3,13,15) 106.9951 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.7724 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.6906 -DE/DX = 0.0 ! ! A37 A(14,13,16) 111.2012 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.304 -DE/DX = 0.0 ! ! A39 A(10,14,13) 100.792 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.7727 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.5362 -DE/DX = 0.0 ! ! A42 A(2,16,18) 106.9945 -DE/DX = 0.0 ! ! A43 A(13,16,17) 111.2008 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.3039 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.6909 -DE/DX = 0.0 ! ! A46 A(8,17,16) 100.7884 -DE/DX = 0.0 ! ! A47 A(7,19,21) 107.438 -DE/DX = 0.0 ! ! A48 A(7,19,22) 130.7723 -DE/DX = 0.0 ! ! A49 A(21,19,22) 121.7879 -DE/DX = 0.0 ! ! A50 A(9,20,21) 107.4379 -DE/DX = 0.0 ! ! A51 A(9,20,23) 130.7727 -DE/DX = 0.0 ! ! A52 A(21,20,23) 121.7876 -DE/DX = 0.0 ! ! A53 A(19,21,20) 109.284 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8213 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.9739 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.3958 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.6467 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.5058 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.1361 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.5152 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.515 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -175.0854 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.3279 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.7896 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7548 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.6585 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 66.541 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.0213 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5654 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -175.6829 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.5075 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.6833 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.7044 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.3765 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.7993 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.4116 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.2842 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1084 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -68.5039 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8193 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.649 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.9717 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.5034 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.3944 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.1373 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.3263 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 175.0867 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.7909 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.6569 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7561 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -66.5397 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5673 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.0197 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 175.6845 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.6785 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.7095 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.5027 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.797 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.4091 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.3787 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1097 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 68.5024 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.2855 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -36.8275 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 74.5381 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -135.7872 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) -0.0007 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 102.9492 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -104.3318 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -102.9515 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) -0.0016 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 152.7173 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 104.3316 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -152.7185 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) 0.0004 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) 105.2892 -DE/DX = 0.0 ! ! D66 D(2,7,19,22) -74.217 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) -160.414 -DE/DX = 0.0 ! ! D68 D(8,7,19,22) 20.0798 -DE/DX = 0.0 ! ! D69 D(9,7,19,21) -5.5401 -DE/DX = 0.0 ! ! D70 D(9,7,19,22) 174.9536 -DE/DX = 0.0 ! ! D71 D(7,8,17,16) 18.3741 -DE/DX = 0.0 ! ! D72 D(3,9,10,14) 36.8271 -DE/DX = 0.0 ! ! D73 D(7,9,10,14) -74.5368 -DE/DX = 0.0 ! ! D74 D(20,9,10,14) 135.7862 -DE/DX = 0.0 ! ! D75 D(3,9,20,21) -105.2883 -DE/DX = 0.0 ! ! D76 D(3,9,20,23) 74.2186 -DE/DX = 0.0 ! ! D77 D(7,9,20,21) 5.5394 -DE/DX = 0.0 ! ! D78 D(7,9,20,23) -174.9537 -DE/DX = 0.0 ! ! D79 D(10,9,20,21) 160.4153 -DE/DX = 0.0 ! ! D80 D(10,9,20,23) -20.0777 -DE/DX = 0.0 ! ! D81 D(9,10,14,13) -18.374 -DE/DX = 0.0 ! ! D82 D(3,13,14,10) -35.8246 -DE/DX = 0.0 ! ! D83 D(15,13,14,10) -151.2562 -DE/DX = 0.0 ! ! D84 D(16,13,14,10) 90.2366 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) 0.003 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 124.8169 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -118.8731 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -124.8104 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) 0.0035 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 116.3135 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 118.8797 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -116.3064 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) 0.0036 -DE/DX = 0.0 ! ! D94 D(2,16,17,8) 35.8236 -DE/DX = 0.0 ! ! D95 D(13,16,17,8) -90.2381 -DE/DX = 0.0 ! ! D96 D(18,16,17,8) 151.2549 -DE/DX = 0.0 ! ! D97 D(7,19,21,20) 9.1549 -DE/DX = 0.0 ! ! D98 D(22,19,21,20) -171.285 -DE/DX = 0.0 ! ! D99 D(9,20,21,19) -9.1547 -DE/DX = 0.0 ! ! D100 D(23,20,21,19) 171.2846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C10H10O3|ML4111|18 -Mar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||endots_optfreq||0,1|C,-0.9341002298,0.702771899,1.4603870 201|C,-1.3110554052,1.365773135,0.296813245|C,-1.3107100234,-1.3653466 927,0.2991005506|C,-0.9339232704,-0.7002993922,1.4615605082|H,-0.42823 83553,1.2431979369,2.2559350292|H,-0.4279277932,-1.2392692003,2.258011 4539|C,0.3816604249,0.6963340923,-1.0566114028|H,0.0052542168,1.341662 6349,-1.8388330334|C,0.3818635095,-0.6976427415,-1.0554815871|H,0.0056 273036,-1.3443576188,-1.8366375736|H,-1.1577828004,-2.4400628768,0.234 0533083|H,-1.1584325366,2.4404230263,0.2299806748|C,-2.3973549044,-0.7 797780703,-0.579401923|H,-2.3238113623,-1.1766412784,-1.5974238139|H,- 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040,-0.00000001,-0.00000986|||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 8 minutes 1.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 12:51:59 2014.