Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11280. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exerc ise 2_endo product_frozen_TS_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- WLT_exercise 2_endo product_frozen_TS_opt ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60036 -0.70457 1.45222 C 0.59984 0.7034 1.45262 C 0.99002 1.35637 0.29127 C 0.99131 -1.35664 0.29071 C -0.62226 -0.69904 -0.95615 C -0.62255 0.70031 -0.95521 C 2.08088 0.77182 -0.57389 C 2.08156 -0.77069 -0.57429 H 2.01933 -1.15628 -1.60869 H 3.05526 -1.13588 -0.18248 H 2.01841 1.15771 -1.60817 H 3.05417 1.13778 -0.18181 H 0.13853 -1.25045 2.26964 H 0.13763 1.2485 2.27032 H 0.83553 2.42977 0.18947 H 0.83716 -2.42998 0.18802 O -1.74891 -1.16434 -0.24477 O -1.74954 1.16402 -0.24304 C -2.40424 -0.00073 0.32785 H -0.2942 -1.41317 -1.68699 H -0.29562 1.4155 -1.68561 H -3.44965 -0.0008 -0.00512 H -2.23841 -0.00151 1.4131 Add virtual bond connecting atoms C5 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C6 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3882 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.1412 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.51 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1426 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.51 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3993 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(6,18) 1.4115 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0733 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5425 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.1113 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.453 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.453 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0378 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.1504 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 120.8919 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0343 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1522 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.8908 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 97.5392 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.0164 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 120.1209 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 95.2739 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 98.0897 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 115.4933 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 97.5076 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 120.0233 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 120.1258 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 95.2377 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 98.1063 calculate D2E/DX2 analytically ! ! A18 A(8,4,16) 115.5027 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.8597 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 101.9272 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 87.8145 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 109.2189 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 131.7557 calculate D2E/DX2 analytically ! ! A24 A(17,5,20) 111.585 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 107.8566 calculate D2E/DX2 analytically ! ! A26 A(3,6,18) 101.9431 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 87.8556 calculate D2E/DX2 analytically ! ! A28 A(5,6,18) 109.2103 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 131.7479 calculate D2E/DX2 analytically ! ! A30 A(18,6,21) 111.572 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 112.8041 calculate D2E/DX2 analytically ! ! A32 A(3,7,11) 111.1017 calculate D2E/DX2 analytically ! ! A33 A(3,7,12) 107.6426 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 110.4136 calculate D2E/DX2 analytically ! ! A35 A(8,7,12) 109.2088 calculate D2E/DX2 analytically ! ! A36 A(11,7,12) 105.342 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 112.8032 calculate D2E/DX2 analytically ! ! A38 A(4,8,9) 111.097 calculate D2E/DX2 analytically ! ! A39 A(4,8,10) 107.6463 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 110.4226 calculate D2E/DX2 analytically ! ! A41 A(7,8,10) 109.2027 calculate D2E/DX2 analytically ! ! A42 A(9,8,10) 105.3407 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 107.1359 calculate D2E/DX2 analytically ! ! A44 A(6,18,19) 107.1365 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.493 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 108.064 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 108.7154 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 108.0683 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 108.7178 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 116.3544 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.016 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.1229 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -169.1069 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -65.0994 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 35.4164 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) -169.04 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 103.9391 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,8) -155.545 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,16) -0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) 65.1331 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -35.443 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 169.0725 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,6) -103.8896 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,7) 155.5343 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,15) 0.0498 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) -57.287 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,18) 57.641 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) 169.2424 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) 63.9763 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,18) 178.9043 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,21) -69.4943 calculate D2E/DX2 analytically ! ! D23 D(15,3,6,5) -179.2993 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,18) -64.3713 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,21) 47.2301 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,8) 33.723 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,11) 158.3211 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,12) -86.8238 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) -68.1358 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,11) 56.4623 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,12) 171.3174 calculate D2E/DX2 analytically ! ! D32 D(15,3,7,8) -169.7068 calculate D2E/DX2 analytically ! ! D33 D(15,3,7,11) -45.1087 calculate D2E/DX2 analytically ! ! D34 D(15,3,7,12) 69.7465 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 57.256 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,17) -57.6756 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,20) -169.281 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -64.0008 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,17) -178.9325 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) 69.4621 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 179.2696 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,17) 64.338 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,20) -47.2674 calculate D2E/DX2 analytically ! ! D44 D(1,4,8,7) -33.7068 calculate D2E/DX2 analytically ! ! D45 D(1,4,8,9) -158.3125 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,10) 86.8343 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) 68.0943 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,9) -56.5113 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,10) -171.3646 calculate D2E/DX2 analytically ! ! D50 D(16,4,8,7) 169.6674 calculate D2E/DX2 analytically ! ! D51 D(16,4,8,9) 45.0618 calculate D2E/DX2 analytically ! ! D52 D(16,4,8,10) -69.7914 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) 0.0161 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,18) -110.0122 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 103.5973 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,3) 110.0316 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,18) 0.0033 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,21) -146.3872 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) -103.5129 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,18) 146.4588 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.0683 calculate D2E/DX2 analytically ! ! D62 D(4,5,17,19) 108.4049 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -5.5233 calculate D2E/DX2 analytically ! ! D64 D(20,5,17,19) -159.208 calculate D2E/DX2 analytically ! ! D65 D(3,6,18,19) -108.4105 calculate D2E/DX2 analytically ! ! D66 D(5,6,18,19) 5.5184 calculate D2E/DX2 analytically ! ! D67 D(21,6,18,19) 159.1537 calculate D2E/DX2 analytically ! ! D68 D(3,7,8,4) -0.0063 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,9) 124.9673 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,10) -119.6527 calculate D2E/DX2 analytically ! ! D71 D(11,7,8,4) -124.9798 calculate D2E/DX2 analytically ! ! D72 D(11,7,8,9) -0.0062 calculate D2E/DX2 analytically ! ! D73 D(11,7,8,10) 115.3738 calculate D2E/DX2 analytically ! ! D74 D(12,7,8,4) 119.6402 calculate D2E/DX2 analytically ! ! D75 D(12,7,8,9) -115.3862 calculate D2E/DX2 analytically ! ! D76 D(12,7,8,10) -0.0062 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 8.7337 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 124.6334 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -108.2456 calculate D2E/DX2 analytically ! ! D80 D(6,18,19,17) -8.7317 calculate D2E/DX2 analytically ! ! D81 D(6,18,19,22) -124.6285 calculate D2E/DX2 analytically ! ! D82 D(6,18,19,23) 108.246 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.600355 -0.704570 1.452222 2 6 0 0.599841 0.703398 1.452621 3 6 0 0.990024 1.356369 0.291265 4 6 0 0.991305 -1.356635 0.290708 5 6 0 -0.622255 -0.699037 -0.956151 6 6 0 -0.622554 0.700308 -0.955211 7 6 0 2.080875 0.771819 -0.573892 8 6 0 2.081560 -0.770692 -0.574285 9 1 0 2.019330 -1.156275 -1.608687 10 1 0 3.055264 -1.135877 -0.182475 11 1 0 2.018411 1.157712 -1.608168 12 1 0 3.054169 1.137777 -0.181807 13 1 0 0.138525 -1.250446 2.269638 14 1 0 0.137628 1.248495 2.270319 15 1 0 0.835533 2.429769 0.189465 16 1 0 0.837164 -2.429984 0.188021 17 8 0 -1.748913 -1.164344 -0.244771 18 8 0 -1.749540 1.164022 -0.243035 19 6 0 -2.404236 -0.000728 0.327851 20 1 0 -0.294204 -1.413174 -1.686993 21 1 0 -0.295621 1.415499 -1.685613 22 1 0 -3.449653 -0.000802 -0.005116 23 1 0 -2.238408 -0.001511 1.413104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407968 0.000000 3 C 2.397318 1.388295 0.000000 4 C 1.388217 2.397295 2.713004 0.000000 5 C 2.700938 3.043440 2.894855 2.142585 0.000000 6 C 3.043833 2.700354 2.141151 2.896182 1.399345 7 C 2.911495 2.510956 1.510017 2.542639 3.101040 8 C 2.510990 2.911491 2.542640 1.510032 2.731588 9 H 3.403923 3.852913 3.314011 2.169028 2.759138 10 H 2.980745 3.476431 3.271229 2.128982 3.783325 11 H 3.852916 3.403993 2.169076 3.314003 3.293290 12 H 3.476420 2.980565 2.128914 3.271203 4.182055 13 H 1.086019 2.167449 3.381493 2.157469 3.359844 14 H 2.167455 1.086003 2.157515 3.381468 3.844530 15 H 3.387321 2.152085 1.089228 3.790959 3.636895 16 H 2.152054 3.387273 3.790844 1.089212 2.536772 17 O 2.934321 3.447643 3.760732 2.798662 1.411358 18 O 3.447831 2.933771 2.797800 3.761758 2.291352 19 C 3.284383 3.284110 3.655688 3.656441 2.304724 20 H 3.340214 3.890549 3.637735 2.359456 1.073191 21 H 3.891462 3.340277 2.358904 3.639609 2.260546 22 H 4.361386 4.361112 4.651934 4.652731 3.063687 23 H 2.924790 2.924742 3.677653 3.677931 2.951586 6 7 8 9 10 6 C 0.000000 7 C 2.731125 0.000000 8 C 3.101802 1.542511 0.000000 9 H 3.294462 2.189095 1.105683 0.000000 10 H 4.182707 2.177601 1.111294 1.762855 0.000000 11 H 2.758671 1.105686 2.188982 2.313987 2.892787 12 H 3.782569 1.111286 2.177673 2.893018 2.273654 13 H 3.845040 3.993487 3.477563 4.311346 3.812263 14 H 3.358933 3.477494 3.993465 4.936639 4.496001 15 H 2.535219 2.209613 3.518359 4.182635 4.216560 16 H 3.638198 3.518362 2.209724 2.499602 2.594600 17 O 2.291361 4.303989 3.864721 4.007491 4.804665 18 O 1.411497 3.864630 4.304669 4.631756 5.327227 19 C 2.304797 4.639633 4.639942 4.965219 5.599566 20 H 2.260559 3.413823 2.700955 2.329070 3.682310 21 H 1.073252 2.701478 3.415475 3.461060 4.471842 22 H 3.063776 5.613127 5.613466 5.815181 6.605588 23 H 2.951686 4.816887 4.816999 5.347245 5.644078 11 12 13 14 15 11 H 0.000000 12 H 1.762866 0.000000 13 H 4.936656 4.496017 0.000000 14 H 4.311409 3.812006 2.498941 0.000000 15 H 2.499763 2.594115 4.284498 2.492475 0.000000 16 H 4.182488 4.216729 2.492496 4.284451 4.859753 17 O 4.630715 5.326661 3.145169 3.963144 4.448097 18 O 4.007628 4.804171 3.963328 3.144119 2.910631 19 C 4.964873 5.599119 3.434817 3.434358 4.052477 20 H 3.458881 4.470407 3.983549 4.788662 4.423303 21 H 2.329634 3.682344 4.789547 3.983088 2.413332 22 H 5.814779 6.605095 4.428446 4.427972 4.930351 23 H 5.347185 5.643854 2.818386 2.818311 4.105792 16 17 18 19 20 16 H 0.000000 17 O 2.911520 0.000000 18 O 4.449014 2.328367 0.000000 19 C 4.053087 1.453047 1.452990 0.000000 20 H 2.414451 2.063516 3.293168 3.241425 0.000000 21 H 4.425093 3.292973 2.063529 3.241295 2.828674 22 H 4.931027 2.074556 2.074561 1.097162 3.844524 23 H 4.105783 2.083347 2.083328 1.097850 3.922158 21 22 23 21 H 0.000000 22 H 3.844203 0.000000 23 H 3.922293 1.865064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600355 -0.704570 1.452222 2 6 0 0.599841 0.703398 1.452621 3 6 0 0.990024 1.356369 0.291265 4 6 0 0.991305 -1.356635 0.290708 5 6 0 -0.622255 -0.699037 -0.956151 6 6 0 -0.622554 0.700308 -0.955211 7 6 0 2.080875 0.771819 -0.573892 8 6 0 2.081560 -0.770692 -0.574285 9 1 0 2.019330 -1.156275 -1.608687 10 1 0 3.055264 -1.135877 -0.182475 11 1 0 2.018411 1.157712 -1.608168 12 1 0 3.054169 1.137777 -0.181807 13 1 0 0.138525 -1.250446 2.269638 14 1 0 0.137628 1.248495 2.270319 15 1 0 0.835533 2.429769 0.189465 16 1 0 0.837164 -2.429984 0.188021 17 8 0 -1.748913 -1.164344 -0.244771 18 8 0 -1.749540 1.164022 -0.243035 19 6 0 -2.404236 -0.000728 0.327851 20 1 0 -0.294204 -1.413174 -1.686993 21 1 0 -0.295621 1.415499 -1.685613 22 1 0 -3.449653 -0.000802 -0.005116 23 1 0 -2.238408 -0.001511 1.413104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537025 1.0814103 0.9942572 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1476162339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615365138054E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16559 -1.08684 -1.05742 -0.96429 -0.95372 Alpha occ. eigenvalues -- -0.94496 -0.86781 -0.80108 -0.78774 -0.76551 Alpha occ. eigenvalues -- -0.65828 -0.63425 -0.62157 -0.60249 -0.58369 Alpha occ. eigenvalues -- -0.56781 -0.55266 -0.52883 -0.50293 -0.49929 Alpha occ. eigenvalues -- -0.49386 -0.48619 -0.46380 -0.46174 -0.44394 Alpha occ. eigenvalues -- -0.42941 -0.42389 -0.38878 -0.30846 -0.29895 Alpha virt. eigenvalues -- 0.01634 0.01789 0.06113 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14883 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17376 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19978 0.20750 0.20837 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21915 0.22708 0.23004 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174340 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174588 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993882 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993828 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.264621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.264531 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870730 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857816 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857806 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856687 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856663 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867965 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867944 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425825 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425970 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786514 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825322 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825339 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871914 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873677 Mulliken charges: 1 1 C -0.174340 2 C -0.174588 3 C -0.096527 4 C -0.096791 5 C 0.006118 6 C 0.006172 7 C -0.264621 8 C -0.264531 9 H 0.129270 10 H 0.142184 11 H 0.129279 12 H 0.142194 13 H 0.143313 14 H 0.143337 15 H 0.132035 16 H 0.132056 17 O -0.425825 18 O -0.425970 19 C 0.213486 20 H 0.174678 21 H 0.174661 22 H 0.128086 23 H 0.126323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031027 2 C -0.031251 3 C 0.035508 4 C 0.035265 5 C 0.180795 6 C 0.180834 7 C 0.006852 8 C 0.006923 17 O -0.425825 18 O -0.425970 19 C 0.467895 APT charges: 1 1 C -0.174340 2 C -0.174588 3 C -0.096527 4 C -0.096791 5 C 0.006118 6 C 0.006172 7 C -0.264621 8 C -0.264531 9 H 0.129270 10 H 0.142184 11 H 0.129279 12 H 0.142194 13 H 0.143313 14 H 0.143337 15 H 0.132035 16 H 0.132056 17 O -0.425825 18 O -0.425970 19 C 0.213486 20 H 0.174678 21 H 0.174661 22 H 0.128086 23 H 0.126323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031027 2 C -0.031251 3 C 0.035508 4 C 0.035265 5 C 0.180795 6 C 0.180834 7 C 0.006852 8 C 0.006923 17 O -0.425825 18 O -0.425970 19 C 0.467895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0004 Z= -0.8208 Tot= 1.4156 N-N= 3.821476162339D+02 E-N=-6.880866231836D+02 KE=-3.752936981133D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.137 -0.008 83.056 0.857 0.019 68.582 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 -0.000011432 0.000067077 0.000090655 2 6 -0.000015284 -0.000063062 0.000087082 3 6 -0.000027972 0.000127658 -0.000045542 4 6 -0.000011746 -0.000101802 -0.000079536 5 6 0.000013287 -0.000006999 -0.000037434 6 6 0.000023882 0.000002585 -0.000002148 7 6 0.000042046 -0.000019229 -0.000033070 8 6 0.000027406 -0.000002852 0.000004884 9 1 -0.000004728 0.000001031 -0.000003348 10 1 0.000001033 -0.000012661 -0.000000476 11 1 -0.000004960 0.000010279 -0.000000660 12 1 0.000007709 0.000003544 -0.000002406 13 1 -0.000001865 0.000004730 0.000002562 14 1 0.000002960 -0.000002373 0.000006914 15 1 -0.000004218 0.000027729 0.000016093 16 1 -0.000001427 -0.000015005 0.000005043 17 8 -0.000010837 -0.000063680 0.000016238 18 8 -0.000002475 0.000063612 -0.000009307 19 6 -0.000003502 -0.000006637 -0.000000495 20 1 -0.000008569 -0.000016565 -0.000011192 21 1 -0.000011210 0.000001354 -0.000009290 22 1 -0.000002029 0.000001385 0.000002535 23 1 0.000003931 -0.000000119 0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127658 RMS 0.000033622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121063 RMS 0.000018394 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 --- -0.09658 0.00107 0.00229 0.00400 0.00496 Eigenvalues --- 0.01068 0.01196 0.01349 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03080 0.03240 0.03297 0.03745 0.04074 Eigenvalues --- 0.04609 0.04633 0.05593 0.05697 0.05786 Eigenvalues --- 0.06609 0.06666 0.06883 0.07120 0.07186 Eigenvalues --- 0.07811 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10382 0.10587 0.11473 0.14468 0.20082 Eigenvalues --- 0.23768 0.24414 0.24602 0.25138 0.25210 Eigenvalues --- 0.25211 0.26364 0.26375 0.26776 0.26811 Eigenvalues --- 0.26988 0.27619 0.28282 0.31245 0.32363 Eigenvalues --- 0.32612 0.34198 0.34702 0.38090 0.42078 Eigenvalues --- 0.49388 0.51827 0.57778 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R1 R4 1 0.59122 0.59073 -0.15915 0.15654 -0.14133 R2 D58 D60 D67 D64 1 -0.14119 -0.13945 0.13935 0.11103 -0.11088 RFO step: Lambda0=4.845027851D-09 Lambda=-2.55261716D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035103 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 0.00000 0.00000 -0.00004 -0.00004 2.66063 R2 2.62335 0.00012 0.00000 0.00025 0.00025 2.62360 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.62350 0.00011 0.00000 0.00010 0.00010 2.62360 R5 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R6 4.04619 0.00003 0.00000 0.00166 0.00166 4.04785 R7 2.85352 0.00007 0.00000 0.00016 0.00016 2.85367 R8 2.05834 0.00003 0.00000 -0.00001 -0.00001 2.05833 R9 4.04890 0.00001 0.00000 -0.00104 -0.00104 4.04785 R10 2.85355 0.00003 0.00000 0.00013 0.00013 2.85367 R11 2.05831 0.00001 0.00000 0.00002 0.00002 2.05833 R12 2.64438 0.00006 0.00000 0.00002 0.00002 2.64440 R13 2.66708 0.00003 0.00000 0.00018 0.00018 2.66726 R14 2.02804 0.00002 0.00000 0.00008 0.00008 2.02812 R15 2.66734 0.00001 0.00000 -0.00008 -0.00008 2.66726 R16 2.02815 0.00000 0.00000 -0.00003 -0.00003 2.02812 R17 2.91492 0.00005 0.00000 0.00009 0.00009 2.91502 R18 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R19 2.10003 0.00001 0.00000 0.00000 0.00000 2.10003 R20 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R21 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R22 2.74586 0.00003 0.00000 0.00003 0.00003 2.74589 R23 2.74575 0.00004 0.00000 0.00014 0.00014 2.74589 R24 2.07334 0.00000 0.00000 -0.00002 -0.00002 2.07332 R25 2.07463 0.00000 0.00000 0.00001 0.00001 2.07465 A1 2.06015 0.00001 0.00000 0.00010 0.00010 2.06025 A2 2.09702 -0.00001 0.00000 -0.00006 -0.00006 2.09696 A3 2.10996 0.00000 0.00000 -0.00005 -0.00005 2.10991 A4 2.06009 0.00000 0.00000 0.00016 0.00016 2.06025 A5 2.09705 -0.00001 0.00000 -0.00009 -0.00009 2.09696 A6 2.10994 0.00001 0.00000 -0.00003 -0.00003 2.10991 A7 1.70238 0.00001 0.00000 -0.00011 -0.00011 1.70227 A8 2.09468 -0.00002 0.00000 -0.00019 -0.00019 2.09449 A9 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A10 1.66284 -0.00002 0.00000 -0.00055 -0.00055 1.66230 A11 1.71199 0.00001 0.00000 0.00029 0.00029 1.71227 A12 2.01574 0.00001 0.00000 0.00029 0.00029 2.01603 A13 1.70183 0.00001 0.00000 0.00044 0.00044 1.70227 A14 2.09480 -0.00002 0.00000 -0.00031 -0.00031 2.09450 A15 2.09659 0.00001 0.00000 -0.00004 -0.00004 2.09655 A16 1.66221 -0.00001 0.00000 0.00008 0.00008 1.66229 A17 1.71228 0.00000 0.00000 0.00000 0.00000 1.71228 A18 2.01590 0.00001 0.00000 0.00012 0.00012 2.01603 A19 1.88251 0.00000 0.00000 0.00004 0.00004 1.88255 A20 1.77896 -0.00001 0.00000 -0.00010 -0.00010 1.77887 A21 1.53265 0.00000 0.00000 0.00049 0.00049 1.53314 A22 1.90623 0.00001 0.00000 -0.00003 -0.00003 1.90620 A23 2.29957 0.00000 0.00000 -0.00003 -0.00003 2.29954 A24 1.94753 -0.00001 0.00000 -0.00020 -0.00020 1.94733 A25 1.88245 0.00001 0.00000 0.00009 0.00009 1.88255 A26 1.77924 -0.00002 0.00000 -0.00038 -0.00038 1.77887 A27 1.53337 0.00000 0.00000 -0.00023 -0.00023 1.53314 A28 1.90608 0.00001 0.00000 0.00012 0.00012 1.90620 A29 2.29944 0.00000 0.00000 0.00010 0.00010 2.29954 A30 1.94730 -0.00001 0.00000 0.00003 0.00003 1.94733 A31 1.96880 0.00001 0.00000 0.00009 0.00009 1.96889 A32 1.93909 -0.00001 0.00000 -0.00015 -0.00015 1.93894 A33 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A34 1.92708 0.00000 0.00000 0.00005 0.00005 1.92713 A35 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A36 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83855 A37 1.96879 0.00001 0.00000 0.00010 0.00010 1.96889 A38 1.93901 -0.00001 0.00000 -0.00007 -0.00007 1.93894 A39 1.87878 -0.00001 0.00000 -0.00004 -0.00004 1.87874 A40 1.92724 0.00000 0.00000 -0.00011 -0.00011 1.92713 A41 1.90595 0.00000 0.00000 0.00010 0.00010 1.90605 A42 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A43 1.86987 -0.00002 0.00000 -0.00010 -0.00010 1.86977 A44 1.86988 -0.00002 0.00000 -0.00011 -0.00011 1.86977 A45 1.85865 0.00003 0.00000 0.00008 0.00008 1.85873 A46 1.88607 -0.00001 0.00000 0.00004 0.00004 1.88611 A47 1.89744 -0.00001 0.00000 -0.00003 -0.00003 1.89741 A48 1.88615 -0.00001 0.00000 -0.00003 -0.00003 1.88611 A49 1.89748 -0.00001 0.00000 -0.00007 -0.00007 1.89741 A50 2.03077 0.00000 0.00000 0.00002 0.00002 2.03079 D1 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D2 2.95175 0.00000 0.00000 -0.00008 -0.00008 2.95167 D3 -2.95147 0.00000 0.00000 -0.00020 -0.00020 -2.95167 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.13620 0.00001 0.00000 -0.00006 -0.00006 -1.13626 D6 0.61813 0.00000 0.00000 0.00023 0.00023 0.61837 D7 -2.95030 0.00000 0.00000 -0.00032 -0.00032 -2.95063 D8 1.81408 0.00001 0.00000 -0.00014 -0.00014 1.81394 D9 -2.71477 0.00000 0.00000 0.00016 0.00016 -2.71462 D10 -0.00003 0.00000 0.00000 -0.00040 -0.00040 -0.00043 D11 1.13679 -0.00002 0.00000 -0.00053 -0.00053 1.13626 D12 -0.61860 0.00000 0.00000 0.00023 0.00023 -0.61837 D13 2.95087 0.00000 0.00000 -0.00024 -0.00024 2.95063 D14 -1.81322 -0.00002 0.00000 -0.00073 -0.00073 -1.81394 D15 2.71459 0.00000 0.00000 0.00003 0.00003 2.71462 D16 0.00087 0.00000 0.00000 -0.00044 -0.00044 0.00043 D17 -0.99985 0.00001 0.00000 0.00051 0.00051 -0.99933 D18 1.00603 0.00002 0.00000 0.00051 0.00051 1.00654 D19 2.95384 0.00001 0.00000 0.00047 0.00047 2.95431 D20 1.11660 -0.00001 0.00000 0.00019 0.00019 1.11678 D21 3.12247 0.00000 0.00000 0.00018 0.00018 3.12265 D22 -1.21290 -0.00001 0.00000 0.00015 0.00015 -1.21276 D23 -3.12936 0.00001 0.00000 0.00042 0.00042 -3.12894 D24 -1.12349 0.00001 0.00000 0.00042 0.00042 -1.12307 D25 0.82432 0.00000 0.00000 0.00038 0.00038 0.82470 D26 0.58858 0.00000 0.00000 -0.00016 -0.00016 0.58842 D27 2.76322 0.00000 0.00000 -0.00014 -0.00014 2.76309 D28 -1.51536 0.00000 0.00000 -0.00022 -0.00022 -1.51558 D29 -1.18919 0.00001 0.00000 0.00035 0.00035 -1.18885 D30 0.98545 0.00001 0.00000 0.00036 0.00036 0.98582 D31 2.99005 0.00000 0.00000 0.00028 0.00028 2.99033 D32 -2.96194 0.00000 0.00000 0.00025 0.00025 -2.96169 D33 -0.78730 0.00000 0.00000 0.00026 0.00026 -0.78703 D34 1.21731 0.00000 0.00000 0.00018 0.00018 1.21749 D35 0.99931 -0.00001 0.00000 0.00003 0.00003 0.99933 D36 -1.00663 -0.00001 0.00000 0.00009 0.00009 -1.00654 D37 -2.95451 -0.00001 0.00000 0.00020 0.00020 -2.95431 D38 -1.11703 0.00000 0.00000 0.00024 0.00024 -1.11678 D39 -3.12296 0.00000 0.00000 0.00031 0.00031 -3.12265 D40 1.21234 0.00001 0.00000 0.00041 0.00041 1.21276 D41 3.12884 0.00000 0.00000 0.00010 0.00010 3.12894 D42 1.12291 0.00000 0.00000 0.00016 0.00016 1.12307 D43 -0.82497 0.00000 0.00000 0.00027 0.00027 -0.82470 D44 -0.58830 0.00000 0.00000 -0.00012 -0.00012 -0.58842 D45 -2.76307 0.00000 0.00000 -0.00001 -0.00001 -2.76308 D46 1.51554 0.00001 0.00000 0.00004 0.00004 1.51558 D47 1.18847 0.00000 0.00000 0.00038 0.00038 1.18885 D48 -0.98631 0.00000 0.00000 0.00049 0.00049 -0.98582 D49 -2.99088 0.00001 0.00000 0.00054 0.00054 -2.99033 D50 2.96126 0.00000 0.00000 0.00044 0.00044 2.96169 D51 0.78648 0.00000 0.00000 0.00055 0.00055 0.78703 D52 -1.21809 0.00001 0.00000 0.00060 0.00060 -1.21749 D53 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D54 -1.92007 0.00001 0.00000 0.00005 0.00005 -1.92002 D55 1.80811 0.00001 0.00000 -0.00046 -0.00046 1.80765 D56 1.92041 -0.00002 0.00000 -0.00039 -0.00039 1.92002 D57 0.00006 -0.00001 0.00000 -0.00006 -0.00006 0.00000 D58 -2.55494 0.00000 0.00000 -0.00057 -0.00057 -2.55551 D59 -1.80664 -0.00001 0.00000 -0.00101 -0.00101 -1.80765 D60 2.55619 0.00000 0.00000 -0.00067 -0.00067 2.55552 D61 0.00119 0.00000 0.00000 -0.00119 -0.00119 0.00000 D62 1.89202 0.00000 0.00000 -0.00012 -0.00012 1.89190 D63 -0.09640 0.00000 0.00000 -0.00011 -0.00011 -0.09651 D64 -2.77870 0.00000 0.00000 0.00033 0.00033 -2.77838 D65 -1.89212 -0.00001 0.00000 0.00022 0.00022 -1.89190 D66 0.09631 0.00000 0.00000 0.00019 0.00019 0.09651 D67 2.77776 0.00000 0.00000 0.00062 0.00062 2.77837 D68 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D69 2.18109 0.00000 0.00000 0.00002 0.00002 2.18111 D70 -2.08833 0.00000 0.00000 0.00003 0.00003 -2.08831 D71 -2.18131 0.00001 0.00000 0.00020 0.00020 -2.18111 D72 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D73 2.01365 0.00000 0.00000 0.00012 0.00012 2.01377 D74 2.08811 0.00001 0.00000 0.00019 0.00019 2.08830 D75 -2.01387 0.00000 0.00000 0.00010 0.00010 -2.01377 D76 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D77 0.15243 0.00000 0.00000 0.00023 0.00023 0.15266 D78 2.17526 0.00001 0.00000 0.00025 0.00025 2.17551 D79 -1.88924 0.00000 0.00000 0.00028 0.00028 -1.88896 D80 -0.15240 0.00000 0.00000 -0.00026 -0.00026 -0.15266 D81 -2.17518 -0.00001 0.00000 -0.00034 -0.00034 -2.17551 D82 1.88925 0.00000 0.00000 -0.00029 -0.00029 1.88896 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.252083D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3882 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3883 -DE/DX = 0.0001 ! ! R5 R(2,14) 1.086 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1412 -DE/DX = 0.0 ! ! R7 R(3,7) 1.51 -DE/DX = 0.0001 ! ! R8 R(3,15) 1.0892 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1426 -DE/DX = 0.0 ! ! R10 R(4,8) 1.51 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0892 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3993 -DE/DX = 0.0001 ! ! R13 R(5,17) 1.4114 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0732 -DE/DX = 0.0 ! ! R15 R(6,18) 1.4115 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0733 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5425 -DE/DX = 0.0 ! ! R18 R(7,11) 1.1057 -DE/DX = 0.0 ! ! R19 R(7,12) 1.1113 -DE/DX = 0.0 ! ! R20 R(8,9) 1.1057 -DE/DX = 0.0 ! ! R21 R(8,10) 1.1113 -DE/DX = 0.0 ! ! R22 R(17,19) 1.453 -DE/DX = 0.0 ! ! R23 R(18,19) 1.453 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0378 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.1504 -DE/DX = 0.0 ! ! A3 A(4,1,13) 120.8919 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0343 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1522 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.8908 -DE/DX = 0.0 ! ! A7 A(2,3,6) 97.5392 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.0164 -DE/DX = 0.0 ! ! A9 A(2,3,15) 120.1209 -DE/DX = 0.0 ! ! A10 A(6,3,7) 95.2739 -DE/DX = 0.0 ! ! A11 A(6,3,15) 98.0897 -DE/DX = 0.0 ! ! A12 A(7,3,15) 115.4933 -DE/DX = 0.0 ! ! A13 A(1,4,5) 97.5076 -DE/DX = 0.0 ! ! A14 A(1,4,8) 120.0233 -DE/DX = 0.0 ! ! A15 A(1,4,16) 120.1258 -DE/DX = 0.0 ! ! A16 A(5,4,8) 95.2377 -DE/DX = 0.0 ! ! A17 A(5,4,16) 98.1063 -DE/DX = 0.0 ! ! A18 A(8,4,16) 115.5027 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.8597 -DE/DX = 0.0 ! ! A20 A(4,5,17) 101.9272 -DE/DX = 0.0 ! ! A21 A(4,5,20) 87.8145 -DE/DX = 0.0 ! ! A22 A(6,5,17) 109.2189 -DE/DX = 0.0 ! ! A23 A(6,5,20) 131.7557 -DE/DX = 0.0 ! ! A24 A(17,5,20) 111.585 -DE/DX = 0.0 ! ! A25 A(3,6,5) 107.8566 -DE/DX = 0.0 ! ! A26 A(3,6,18) 101.9431 -DE/DX = 0.0 ! ! A27 A(3,6,21) 87.8556 -DE/DX = 0.0 ! ! A28 A(5,6,18) 109.2103 -DE/DX = 0.0 ! ! A29 A(5,6,21) 131.7479 -DE/DX = 0.0 ! ! A30 A(18,6,21) 111.572 -DE/DX = 0.0 ! ! A31 A(3,7,8) 112.8041 -DE/DX = 0.0 ! ! A32 A(3,7,11) 111.1017 -DE/DX = 0.0 ! ! A33 A(3,7,12) 107.6426 -DE/DX = 0.0 ! ! A34 A(8,7,11) 110.4136 -DE/DX = 0.0 ! ! A35 A(8,7,12) 109.2088 -DE/DX = 0.0 ! ! A36 A(11,7,12) 105.342 -DE/DX = 0.0 ! ! A37 A(4,8,7) 112.8032 -DE/DX = 0.0 ! ! A38 A(4,8,9) 111.097 -DE/DX = 0.0 ! ! A39 A(4,8,10) 107.6463 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.4226 -DE/DX = 0.0 ! ! A41 A(7,8,10) 109.2027 -DE/DX = 0.0 ! ! A42 A(9,8,10) 105.3407 -DE/DX = 0.0 ! ! A43 A(5,17,19) 107.1359 -DE/DX = 0.0 ! ! A44 A(6,18,19) 107.1365 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.493 -DE/DX = 0.0 ! ! A46 A(17,19,22) 108.064 -DE/DX = 0.0 ! ! A47 A(17,19,23) 108.7154 -DE/DX = 0.0 ! ! A48 A(18,19,22) 108.0683 -DE/DX = 0.0 ! ! A49 A(18,19,23) 108.7178 -DE/DX = 0.0 ! ! A50 A(22,19,23) 116.3544 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.016 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.1229 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -169.1069 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -65.0994 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 35.4164 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) -169.04 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 103.9391 -DE/DX = 0.0 ! ! D9 D(13,1,4,8) -155.545 -DE/DX = 0.0 ! ! D10 D(13,1,4,16) -0.0014 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 65.1331 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -35.443 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 169.0725 -DE/DX = 0.0 ! ! D14 D(14,2,3,6) -103.8896 -DE/DX = 0.0 ! ! D15 D(14,2,3,7) 155.5343 -DE/DX = 0.0 ! ! D16 D(14,2,3,15) 0.0498 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -57.287 -DE/DX = 0.0 ! ! D18 D(2,3,6,18) 57.641 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 169.2424 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 63.9763 -DE/DX = 0.0 ! ! D21 D(7,3,6,18) 178.9043 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -69.4943 -DE/DX = 0.0 ! ! D23 D(15,3,6,5) -179.2993 -DE/DX = 0.0 ! ! D24 D(15,3,6,18) -64.3713 -DE/DX = 0.0 ! ! D25 D(15,3,6,21) 47.2301 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 33.723 -DE/DX = 0.0 ! ! D27 D(2,3,7,11) 158.3211 -DE/DX = 0.0 ! ! D28 D(2,3,7,12) -86.8238 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -68.1358 -DE/DX = 0.0 ! ! D30 D(6,3,7,11) 56.4623 -DE/DX = 0.0 ! ! D31 D(6,3,7,12) 171.3174 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) -169.7068 -DE/DX = 0.0 ! ! D33 D(15,3,7,11) -45.1087 -DE/DX = 0.0 ! ! D34 D(15,3,7,12) 69.7465 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 57.256 -DE/DX = 0.0 ! ! D36 D(1,4,5,17) -57.6756 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -169.281 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -64.0008 -DE/DX = 0.0 ! ! D39 D(8,4,5,17) -178.9325 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 69.4621 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 179.2696 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) 64.338 -DE/DX = 0.0 ! ! D43 D(16,4,5,20) -47.2674 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -33.7068 -DE/DX = 0.0 ! ! D45 D(1,4,8,9) -158.3125 -DE/DX = 0.0 ! ! D46 D(1,4,8,10) 86.8343 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 68.0943 -DE/DX = 0.0 ! ! D48 D(5,4,8,9) -56.5113 -DE/DX = 0.0 ! ! D49 D(5,4,8,10) -171.3646 -DE/DX = 0.0 ! ! D50 D(16,4,8,7) 169.6674 -DE/DX = 0.0 ! ! D51 D(16,4,8,9) 45.0618 -DE/DX = 0.0 ! ! D52 D(16,4,8,10) -69.7914 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0161 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -110.0122 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 103.5973 -DE/DX = 0.0 ! ! D56 D(17,5,6,3) 110.0316 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) 0.0033 -DE/DX = 0.0 ! ! D58 D(17,5,6,21) -146.3872 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) -103.5129 -DE/DX = 0.0 ! ! D60 D(20,5,6,18) 146.4588 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0683 -DE/DX = 0.0 ! ! D62 D(4,5,17,19) 108.4049 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -5.5233 -DE/DX = 0.0 ! ! D64 D(20,5,17,19) -159.208 -DE/DX = 0.0 ! ! D65 D(3,6,18,19) -108.4105 -DE/DX = 0.0 ! ! D66 D(5,6,18,19) 5.5184 -DE/DX = 0.0 ! ! D67 D(21,6,18,19) 159.1537 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) -0.0063 -DE/DX = 0.0 ! ! D69 D(3,7,8,9) 124.9673 -DE/DX = 0.0 ! ! D70 D(3,7,8,10) -119.6527 -DE/DX = 0.0 ! ! D71 D(11,7,8,4) -124.9798 -DE/DX = 0.0 ! ! D72 D(11,7,8,9) -0.0062 -DE/DX = 0.0 ! ! D73 D(11,7,8,10) 115.3738 -DE/DX = 0.0 ! ! D74 D(12,7,8,4) 119.6402 -DE/DX = 0.0 ! ! D75 D(12,7,8,9) -115.3862 -DE/DX = 0.0 ! ! D76 D(12,7,8,10) -0.0062 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 8.7337 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 124.6334 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -108.2456 -DE/DX = 0.0 ! ! D80 D(6,18,19,17) -8.7317 -DE/DX = 0.0 ! ! D81 D(6,18,19,22) -124.6285 -DE/DX = 0.0 ! ! D82 D(6,18,19,23) 108.246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600355 -0.704570 1.452222 2 6 0 0.599841 0.703398 1.452621 3 6 0 0.990024 1.356369 0.291265 4 6 0 0.991305 -1.356635 0.290708 5 6 0 -0.622255 -0.699037 -0.956151 6 6 0 -0.622554 0.700308 -0.955211 7 6 0 2.080875 0.771819 -0.573892 8 6 0 2.081560 -0.770692 -0.574285 9 1 0 2.019330 -1.156275 -1.608687 10 1 0 3.055264 -1.135877 -0.182475 11 1 0 2.018411 1.157712 -1.608168 12 1 0 3.054169 1.137777 -0.181807 13 1 0 0.138525 -1.250446 2.269638 14 1 0 0.137628 1.248495 2.270319 15 1 0 0.835533 2.429769 0.189465 16 1 0 0.837164 -2.429984 0.188021 17 8 0 -1.748913 -1.164344 -0.244771 18 8 0 -1.749540 1.164022 -0.243035 19 6 0 -2.404236 -0.000728 0.327851 20 1 0 -0.294204 -1.413174 -1.686993 21 1 0 -0.295621 1.415499 -1.685613 22 1 0 -3.449653 -0.000802 -0.005116 23 1 0 -2.238408 -0.001511 1.413104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407968 0.000000 3 C 2.397318 1.388295 0.000000 4 C 1.388217 2.397295 2.713004 0.000000 5 C 2.700938 3.043440 2.894855 2.142585 0.000000 6 C 3.043833 2.700354 2.141151 2.896182 1.399345 7 C 2.911495 2.510956 1.510017 2.542639 3.101040 8 C 2.510990 2.911491 2.542640 1.510032 2.731588 9 H 3.403923 3.852913 3.314011 2.169028 2.759138 10 H 2.980745 3.476431 3.271229 2.128982 3.783325 11 H 3.852916 3.403993 2.169076 3.314003 3.293290 12 H 3.476420 2.980565 2.128914 3.271203 4.182055 13 H 1.086019 2.167449 3.381493 2.157469 3.359844 14 H 2.167455 1.086003 2.157515 3.381468 3.844530 15 H 3.387321 2.152085 1.089228 3.790959 3.636895 16 H 2.152054 3.387273 3.790844 1.089212 2.536772 17 O 2.934321 3.447643 3.760732 2.798662 1.411358 18 O 3.447831 2.933771 2.797800 3.761758 2.291352 19 C 3.284383 3.284110 3.655688 3.656441 2.304724 20 H 3.340214 3.890549 3.637735 2.359456 1.073191 21 H 3.891462 3.340277 2.358904 3.639609 2.260546 22 H 4.361386 4.361112 4.651934 4.652731 3.063687 23 H 2.924790 2.924742 3.677653 3.677931 2.951586 6 7 8 9 10 6 C 0.000000 7 C 2.731125 0.000000 8 C 3.101802 1.542511 0.000000 9 H 3.294462 2.189095 1.105683 0.000000 10 H 4.182707 2.177601 1.111294 1.762855 0.000000 11 H 2.758671 1.105686 2.188982 2.313987 2.892787 12 H 3.782569 1.111286 2.177673 2.893018 2.273654 13 H 3.845040 3.993487 3.477563 4.311346 3.812263 14 H 3.358933 3.477494 3.993465 4.936639 4.496001 15 H 2.535219 2.209613 3.518359 4.182635 4.216560 16 H 3.638198 3.518362 2.209724 2.499602 2.594600 17 O 2.291361 4.303989 3.864721 4.007491 4.804665 18 O 1.411497 3.864630 4.304669 4.631756 5.327227 19 C 2.304797 4.639633 4.639942 4.965219 5.599566 20 H 2.260559 3.413823 2.700955 2.329070 3.682310 21 H 1.073252 2.701478 3.415475 3.461060 4.471842 22 H 3.063776 5.613127 5.613466 5.815181 6.605588 23 H 2.951686 4.816887 4.816999 5.347245 5.644078 11 12 13 14 15 11 H 0.000000 12 H 1.762866 0.000000 13 H 4.936656 4.496017 0.000000 14 H 4.311409 3.812006 2.498941 0.000000 15 H 2.499763 2.594115 4.284498 2.492475 0.000000 16 H 4.182488 4.216729 2.492496 4.284451 4.859753 17 O 4.630715 5.326661 3.145169 3.963144 4.448097 18 O 4.007628 4.804171 3.963328 3.144119 2.910631 19 C 4.964873 5.599119 3.434817 3.434358 4.052477 20 H 3.458881 4.470407 3.983549 4.788662 4.423303 21 H 2.329634 3.682344 4.789547 3.983088 2.413332 22 H 5.814779 6.605095 4.428446 4.427972 4.930351 23 H 5.347185 5.643854 2.818386 2.818311 4.105792 16 17 18 19 20 16 H 0.000000 17 O 2.911520 0.000000 18 O 4.449014 2.328367 0.000000 19 C 4.053087 1.453047 1.452990 0.000000 20 H 2.414451 2.063516 3.293168 3.241425 0.000000 21 H 4.425093 3.292973 2.063529 3.241295 2.828674 22 H 4.931027 2.074556 2.074561 1.097162 3.844524 23 H 4.105783 2.083347 2.083328 1.097850 3.922158 21 22 23 21 H 0.000000 22 H 3.844203 0.000000 23 H 3.922293 1.865064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600355 -0.704570 1.452222 2 6 0 0.599841 0.703398 1.452621 3 6 0 0.990024 1.356369 0.291265 4 6 0 0.991305 -1.356635 0.290708 5 6 0 -0.622255 -0.699037 -0.956151 6 6 0 -0.622554 0.700308 -0.955211 7 6 0 2.080875 0.771819 -0.573892 8 6 0 2.081560 -0.770692 -0.574285 9 1 0 2.019330 -1.156275 -1.608687 10 1 0 3.055264 -1.135877 -0.182475 11 1 0 2.018411 1.157712 -1.608168 12 1 0 3.054169 1.137777 -0.181807 13 1 0 0.138525 -1.250446 2.269638 14 1 0 0.137628 1.248495 2.270319 15 1 0 0.835533 2.429769 0.189465 16 1 0 0.837164 -2.429984 0.188021 17 8 0 -1.748913 -1.164344 -0.244771 18 8 0 -1.749540 1.164022 -0.243035 19 6 0 -2.404236 -0.000728 0.327851 20 1 0 -0.294204 -1.413174 -1.686993 21 1 0 -0.295621 1.415499 -1.685613 22 1 0 -3.449653 -0.000802 -0.005116 23 1 0 -2.238408 -0.001511 1.413104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537025 1.0814103 0.9942572 1|1| IMPERIAL COLLEGE-CHWS-107|FTS|RPM6|ZDO|C9H12O2|WLT113|15-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||WLT_exercise 2_endo product_frozen_TS_opt||0,1|C,0.600355, -0.70457,1.452222|C,0.599841,0.703398,1.452621|C,0.990024,1.356369,0.2 91265|C,0.991305,-1.356635,0.290708|C,-0.622255,-0.699037,-0.956151|C, -0.622554,0.700308,-0.955211|C,2.080875,0.771819,-0.573892|C,2.08156,- 0.770692,-0.574285|H,2.01933,-1.156275,-1.608687|H,3.055264,-1.135877, -0.182475|H,2.018411,1.157712,-1.608168|H,3.054169,1.137777,-0.181807| H,0.138525,-1.250446,2.269638|H,0.137628,1.248495,2.270319|H,0.835533, 2.429769,0.189465|H,0.837164,-2.429984,0.188021|O,-1.748913,-1.164344, -0.244771|O,-1.74954,1.164022,-0.243035|C,-2.404236,-0.000728,0.327851 |H,-0.294204,-1.413174,-1.686993|H,-0.295621,1.415499,-1.685613|H,-3.4 49653,-0.000802,-0.005116|H,-2.238408,-0.001511,1.413104||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0061537|RMSD=8.860e-009|RMSF=3.362e-005|D ipole=0.4537283,0.0001479,-0.3229409|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X (C9H12O2)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 17:26:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_opt.chk" ----------------------------------------- WLT_exercise 2_endo product_frozen_TS_opt ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.600355,-0.70457,1.452222 C,0,0.599841,0.703398,1.452621 C,0,0.990024,1.356369,0.291265 C,0,0.991305,-1.356635,0.290708 C,0,-0.622255,-0.699037,-0.956151 C,0,-0.622554,0.700308,-0.955211 C,0,2.080875,0.771819,-0.573892 C,0,2.08156,-0.770692,-0.574285 H,0,2.01933,-1.156275,-1.608687 H,0,3.055264,-1.135877,-0.182475 H,0,2.018411,1.157712,-1.608168 H,0,3.054169,1.137777,-0.181807 H,0,0.138525,-1.250446,2.269638 H,0,0.137628,1.248495,2.270319 H,0,0.835533,2.429769,0.189465 H,0,0.837164,-2.429984,0.188021 O,0,-1.748913,-1.164344,-0.244771 O,0,-1.74954,1.164022,-0.243035 C,0,-2.404236,-0.000728,0.327851 H,0,-0.294204,-1.413174,-1.686993 H,0,-0.295621,1.415499,-1.685613 H,0,-3.449653,-0.000802,-0.005116 H,0,-2.238408,-0.001511,1.413104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3882 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.1412 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.51 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1426 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.51 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3993 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(6,18) 1.4115 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0733 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5425 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.1113 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.453 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.453 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0378 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.1504 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 120.8919 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0343 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1522 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.8908 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 97.5392 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.0164 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 120.1209 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 95.2739 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 98.0897 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 115.4933 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 97.5076 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 120.0233 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 120.1258 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 95.2377 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 98.1063 calculate D2E/DX2 analytically ! ! A18 A(8,4,16) 115.5027 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.8597 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 101.9272 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 87.8145 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 109.2189 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 131.7557 calculate D2E/DX2 analytically ! ! A24 A(17,5,20) 111.585 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 107.8566 calculate D2E/DX2 analytically ! ! A26 A(3,6,18) 101.9431 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 87.8556 calculate D2E/DX2 analytically ! ! A28 A(5,6,18) 109.2103 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 131.7479 calculate D2E/DX2 analytically ! ! A30 A(18,6,21) 111.572 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 112.8041 calculate D2E/DX2 analytically ! ! A32 A(3,7,11) 111.1017 calculate D2E/DX2 analytically ! ! A33 A(3,7,12) 107.6426 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 110.4136 calculate D2E/DX2 analytically ! ! A35 A(8,7,12) 109.2088 calculate D2E/DX2 analytically ! ! A36 A(11,7,12) 105.342 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 112.8032 calculate D2E/DX2 analytically ! ! A38 A(4,8,9) 111.097 calculate D2E/DX2 analytically ! ! A39 A(4,8,10) 107.6463 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 110.4226 calculate D2E/DX2 analytically ! ! A41 A(7,8,10) 109.2027 calculate D2E/DX2 analytically ! ! A42 A(9,8,10) 105.3407 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 107.1359 calculate D2E/DX2 analytically ! ! A44 A(6,18,19) 107.1365 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.493 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 108.064 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 108.7154 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 108.0683 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 108.7178 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 116.3544 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.016 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.1229 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -169.1069 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -65.0994 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 35.4164 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) -169.04 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 103.9391 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,8) -155.545 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,16) -0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) 65.1331 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -35.443 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 169.0725 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,6) -103.8896 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,7) 155.5343 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,15) 0.0498 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) -57.287 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,18) 57.641 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) 169.2424 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) 63.9763 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,18) 178.9043 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,21) -69.4943 calculate D2E/DX2 analytically ! ! D23 D(15,3,6,5) -179.2993 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,18) -64.3713 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,21) 47.2301 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,8) 33.723 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,11) 158.3211 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,12) -86.8238 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) -68.1358 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,11) 56.4623 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,12) 171.3174 calculate D2E/DX2 analytically ! ! D32 D(15,3,7,8) -169.7068 calculate D2E/DX2 analytically ! ! D33 D(15,3,7,11) -45.1087 calculate D2E/DX2 analytically ! ! D34 D(15,3,7,12) 69.7465 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 57.256 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,17) -57.6756 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,20) -169.281 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -64.0008 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,17) -178.9325 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) 69.4621 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 179.2696 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,17) 64.338 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,20) -47.2674 calculate D2E/DX2 analytically ! ! D44 D(1,4,8,7) -33.7068 calculate D2E/DX2 analytically ! ! D45 D(1,4,8,9) -158.3125 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,10) 86.8343 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) 68.0943 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,9) -56.5113 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,10) -171.3646 calculate D2E/DX2 analytically ! ! D50 D(16,4,8,7) 169.6674 calculate D2E/DX2 analytically ! ! D51 D(16,4,8,9) 45.0618 calculate D2E/DX2 analytically ! ! D52 D(16,4,8,10) -69.7914 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) 0.0161 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,18) -110.0122 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 103.5973 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,3) 110.0316 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,18) 0.0033 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,21) -146.3872 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) -103.5129 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,18) 146.4588 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.0683 calculate D2E/DX2 analytically ! ! D62 D(4,5,17,19) 108.4049 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -5.5233 calculate D2E/DX2 analytically ! ! D64 D(20,5,17,19) -159.208 calculate D2E/DX2 analytically ! ! D65 D(3,6,18,19) -108.4105 calculate D2E/DX2 analytically ! ! D66 D(5,6,18,19) 5.5184 calculate D2E/DX2 analytically ! ! D67 D(21,6,18,19) 159.1537 calculate D2E/DX2 analytically ! ! D68 D(3,7,8,4) -0.0063 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,9) 124.9673 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,10) -119.6527 calculate D2E/DX2 analytically ! ! D71 D(11,7,8,4) -124.9798 calculate D2E/DX2 analytically ! ! D72 D(11,7,8,9) -0.0062 calculate D2E/DX2 analytically ! ! D73 D(11,7,8,10) 115.3738 calculate D2E/DX2 analytically ! ! D74 D(12,7,8,4) 119.6402 calculate D2E/DX2 analytically ! ! D75 D(12,7,8,9) -115.3862 calculate D2E/DX2 analytically ! ! D76 D(12,7,8,10) -0.0062 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 8.7337 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 124.6334 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -108.2456 calculate D2E/DX2 analytically ! ! D80 D(6,18,19,17) -8.7317 calculate D2E/DX2 analytically ! ! D81 D(6,18,19,22) -124.6285 calculate D2E/DX2 analytically ! ! D82 D(6,18,19,23) 108.246 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 0.600355 -0.704570 1.452222 2 6 0 0.599841 0.703398 1.452621 3 6 0 0.990024 1.356369 0.291265 4 6 0 0.991305 -1.356635 0.290708 5 6 0 -0.622255 -0.699037 -0.956151 6 6 0 -0.622554 0.700308 -0.955211 7 6 0 2.080875 0.771819 -0.573892 8 6 0 2.081560 -0.770692 -0.574285 9 1 0 2.019330 -1.156275 -1.608687 10 1 0 3.055264 -1.135877 -0.182475 11 1 0 2.018411 1.157712 -1.608168 12 1 0 3.054169 1.137777 -0.181807 13 1 0 0.138525 -1.250446 2.269638 14 1 0 0.137628 1.248495 2.270319 15 1 0 0.835533 2.429769 0.189465 16 1 0 0.837164 -2.429984 0.188021 17 8 0 -1.748913 -1.164344 -0.244771 18 8 0 -1.749540 1.164022 -0.243035 19 6 0 -2.404236 -0.000728 0.327851 20 1 0 -0.294204 -1.413174 -1.686993 21 1 0 -0.295621 1.415499 -1.685613 22 1 0 -3.449653 -0.000802 -0.005116 23 1 0 -2.238408 -0.001511 1.413104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407968 0.000000 3 C 2.397318 1.388295 0.000000 4 C 1.388217 2.397295 2.713004 0.000000 5 C 2.700938 3.043440 2.894855 2.142585 0.000000 6 C 3.043833 2.700354 2.141151 2.896182 1.399345 7 C 2.911495 2.510956 1.510017 2.542639 3.101040 8 C 2.510990 2.911491 2.542640 1.510032 2.731588 9 H 3.403923 3.852913 3.314011 2.169028 2.759138 10 H 2.980745 3.476431 3.271229 2.128982 3.783325 11 H 3.852916 3.403993 2.169076 3.314003 3.293290 12 H 3.476420 2.980565 2.128914 3.271203 4.182055 13 H 1.086019 2.167449 3.381493 2.157469 3.359844 14 H 2.167455 1.086003 2.157515 3.381468 3.844530 15 H 3.387321 2.152085 1.089228 3.790959 3.636895 16 H 2.152054 3.387273 3.790844 1.089212 2.536772 17 O 2.934321 3.447643 3.760732 2.798662 1.411358 18 O 3.447831 2.933771 2.797800 3.761758 2.291352 19 C 3.284383 3.284110 3.655688 3.656441 2.304724 20 H 3.340214 3.890549 3.637735 2.359456 1.073191 21 H 3.891462 3.340277 2.358904 3.639609 2.260546 22 H 4.361386 4.361112 4.651934 4.652731 3.063687 23 H 2.924790 2.924742 3.677653 3.677931 2.951586 6 7 8 9 10 6 C 0.000000 7 C 2.731125 0.000000 8 C 3.101802 1.542511 0.000000 9 H 3.294462 2.189095 1.105683 0.000000 10 H 4.182707 2.177601 1.111294 1.762855 0.000000 11 H 2.758671 1.105686 2.188982 2.313987 2.892787 12 H 3.782569 1.111286 2.177673 2.893018 2.273654 13 H 3.845040 3.993487 3.477563 4.311346 3.812263 14 H 3.358933 3.477494 3.993465 4.936639 4.496001 15 H 2.535219 2.209613 3.518359 4.182635 4.216560 16 H 3.638198 3.518362 2.209724 2.499602 2.594600 17 O 2.291361 4.303989 3.864721 4.007491 4.804665 18 O 1.411497 3.864630 4.304669 4.631756 5.327227 19 C 2.304797 4.639633 4.639942 4.965219 5.599566 20 H 2.260559 3.413823 2.700955 2.329070 3.682310 21 H 1.073252 2.701478 3.415475 3.461060 4.471842 22 H 3.063776 5.613127 5.613466 5.815181 6.605588 23 H 2.951686 4.816887 4.816999 5.347245 5.644078 11 12 13 14 15 11 H 0.000000 12 H 1.762866 0.000000 13 H 4.936656 4.496017 0.000000 14 H 4.311409 3.812006 2.498941 0.000000 15 H 2.499763 2.594115 4.284498 2.492475 0.000000 16 H 4.182488 4.216729 2.492496 4.284451 4.859753 17 O 4.630715 5.326661 3.145169 3.963144 4.448097 18 O 4.007628 4.804171 3.963328 3.144119 2.910631 19 C 4.964873 5.599119 3.434817 3.434358 4.052477 20 H 3.458881 4.470407 3.983549 4.788662 4.423303 21 H 2.329634 3.682344 4.789547 3.983088 2.413332 22 H 5.814779 6.605095 4.428446 4.427972 4.930351 23 H 5.347185 5.643854 2.818386 2.818311 4.105792 16 17 18 19 20 16 H 0.000000 17 O 2.911520 0.000000 18 O 4.449014 2.328367 0.000000 19 C 4.053087 1.453047 1.452990 0.000000 20 H 2.414451 2.063516 3.293168 3.241425 0.000000 21 H 4.425093 3.292973 2.063529 3.241295 2.828674 22 H 4.931027 2.074556 2.074561 1.097162 3.844524 23 H 4.105783 2.083347 2.083328 1.097850 3.922158 21 22 23 21 H 0.000000 22 H 3.844203 0.000000 23 H 3.922293 1.865064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600355 -0.704570 1.452222 2 6 0 0.599841 0.703398 1.452621 3 6 0 0.990024 1.356369 0.291265 4 6 0 0.991305 -1.356635 0.290708 5 6 0 -0.622255 -0.699037 -0.956151 6 6 0 -0.622554 0.700308 -0.955211 7 6 0 2.080875 0.771819 -0.573892 8 6 0 2.081560 -0.770692 -0.574285 9 1 0 2.019330 -1.156275 -1.608687 10 1 0 3.055264 -1.135877 -0.182475 11 1 0 2.018411 1.157712 -1.608168 12 1 0 3.054169 1.137777 -0.181807 13 1 0 0.138525 -1.250446 2.269638 14 1 0 0.137628 1.248495 2.270319 15 1 0 0.835533 2.429769 0.189465 16 1 0 0.837164 -2.429984 0.188021 17 8 0 -1.748913 -1.164344 -0.244771 18 8 0 -1.749540 1.164022 -0.243035 19 6 0 -2.404236 -0.000728 0.327851 20 1 0 -0.294204 -1.413174 -1.686993 21 1 0 -0.295621 1.415499 -1.685613 22 1 0 -3.449653 -0.000802 -0.005116 23 1 0 -2.238408 -0.001511 1.413104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537025 1.0814103 0.9942572 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1476162339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\WLT_exercise 2_endo product_frozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615365137548E-02 A.U. after 2 cycles NFock= 1 Conv=0.27D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.47D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=9.96D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.25D-06 Max=5.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.90D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.33D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.56D-08 Max=3.77D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=7.02D-09 Max=1.39D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.25 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16559 -1.08684 -1.05742 -0.96429 -0.95372 Alpha occ. eigenvalues -- -0.94496 -0.86781 -0.80108 -0.78774 -0.76551 Alpha occ. eigenvalues -- -0.65828 -0.63425 -0.62157 -0.60249 -0.58369 Alpha occ. eigenvalues -- -0.56781 -0.55266 -0.52883 -0.50293 -0.49929 Alpha occ. eigenvalues -- -0.49386 -0.48619 -0.46380 -0.46174 -0.44394 Alpha occ. eigenvalues -- -0.42941 -0.42389 -0.38878 -0.30846 -0.29895 Alpha virt. eigenvalues -- 0.01634 0.01789 0.06113 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14883 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17376 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19978 0.20750 0.20837 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21915 0.22708 0.23004 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174340 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174588 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096528 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993882 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993827 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.264621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.264531 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870730 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857816 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857806 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856687 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856663 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867965 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867944 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425825 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425970 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786514 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825322 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825339 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871914 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873677 Mulliken charges: 1 1 C -0.174340 2 C -0.174588 3 C -0.096528 4 C -0.096791 5 C 0.006118 6 C 0.006173 7 C -0.264621 8 C -0.264531 9 H 0.129270 10 H 0.142184 11 H 0.129279 12 H 0.142194 13 H 0.143313 14 H 0.143337 15 H 0.132035 16 H 0.132056 17 O -0.425825 18 O -0.425970 19 C 0.213486 20 H 0.174678 21 H 0.174661 22 H 0.128086 23 H 0.126323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031027 2 C -0.031251 3 C 0.035507 4 C 0.035265 5 C 0.180795 6 C 0.180834 7 C 0.006852 8 C 0.006923 17 O -0.425825 18 O -0.425970 19 C 0.467895 APT charges: 1 1 C -0.220197 2 C -0.220970 3 C -0.033452 4 C -0.033910 5 C 0.147935 6 C 0.147189 7 C -0.275382 8 C -0.275317 9 H 0.120298 10 H 0.137810 11 H 0.120293 12 H 0.137811 13 H 0.156475 14 H 0.156545 15 H 0.124000 16 H 0.123921 17 O -0.592657 18 O -0.592333 19 C 0.387644 20 H 0.159855 21 H 0.160051 22 H 0.104226 23 H 0.060220 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063723 2 C -0.064425 3 C 0.090548 4 C 0.090011 5 C 0.307790 6 C 0.307241 7 C -0.017278 8 C -0.017209 17 O -0.592657 18 O -0.592333 19 C 0.552091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0004 Z= -0.8208 Tot= 1.4156 N-N= 3.821476162339D+02 E-N=-6.880866231693D+02 KE=-3.752936980866D+01 Exact polarizability: 83.339 -0.007 86.547 2.895 0.012 76.876 Approx polarizability: 57.137 -0.008 83.056 0.857 0.019 68.582 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 --- -936.0079 -6.4638 -4.2009 -3.7855 -0.0122 0.0858 Low frequencies --- 0.2503 76.7995 127.1028 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4035617 6.6630943 9.7401006 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 -- -936.0079 76.7992 127.1027 Red. masses -- 6.6511 3.9364 4.6068 Frc consts -- 3.4332 0.0137 0.0438 IR Inten -- 0.6380 0.0861 0.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 2 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 4 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 5 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 6 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 7 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 8 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 9 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 10 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 11 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 12 1 0.03 -0.02 -0.06 0.09 -0.07 -0.25 0.17 -0.16 0.20 13 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 14 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 15 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 16 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 17 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 18 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 19 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 20 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 21 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 22 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 4 5 6 A A A Frequencies -- 158.5203 182.2848 203.8643 Red. masses -- 2.9468 2.2870 3.5220 Frc consts -- 0.0436 0.0448 0.0862 IR Inten -- 3.2369 0.0950 7.7986 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 0.05 0.07 0.04 -0.13 0.00 -0.12 2 6 0.14 0.00 0.06 -0.05 0.07 -0.04 -0.13 0.00 -0.12 3 6 0.05 0.00 0.03 -0.05 0.01 -0.08 0.01 0.00 -0.07 4 6 0.05 0.00 0.03 0.05 0.01 0.08 0.01 0.00 -0.07 5 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 -0.02 0.00 0.00 6 6 0.01 0.00 0.09 0.04 -0.02 0.03 -0.02 0.00 0.00 7 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 0.08 0.00 0.02 8 6 -0.01 0.00 -0.05 -0.09 -0.01 -0.10 0.08 0.00 0.02 9 1 -0.09 0.00 -0.05 -0.39 0.13 -0.14 0.17 0.00 0.02 10 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 0.05 0.00 0.10 11 1 -0.09 0.00 -0.05 0.39 0.13 0.14 0.17 0.00 0.02 12 1 0.02 0.00 -0.13 0.03 -0.17 0.40 0.05 0.00 0.10 13 1 0.20 0.00 0.10 0.12 0.09 0.09 -0.25 0.00 -0.19 14 1 0.20 0.00 0.10 -0.12 0.09 -0.09 -0.25 0.00 -0.19 15 1 0.05 0.00 0.05 -0.07 0.00 -0.15 0.04 0.01 -0.09 16 1 0.05 0.00 0.05 0.07 0.00 0.15 0.04 -0.01 -0.09 17 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 0.10 -0.01 0.19 18 8 -0.05 0.01 0.00 0.07 -0.02 0.10 0.10 0.01 0.19 19 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 -0.11 0.00 -0.08 20 1 0.04 0.00 0.10 0.02 -0.04 0.01 -0.08 0.00 -0.02 21 1 0.04 0.00 0.10 -0.02 -0.04 -0.01 -0.08 0.00 -0.02 22 1 -0.12 0.00 -0.54 0.00 0.06 0.00 0.01 0.00 -0.47 23 1 -0.56 0.00 -0.16 0.00 -0.13 0.00 -0.52 0.00 -0.02 7 8 9 A A A Frequencies -- 224.6768 256.3429 359.2816 Red. masses -- 4.5020 4.4628 2.9010 Frc consts -- 0.1339 0.1728 0.2206 IR Inten -- 0.0085 6.4151 2.7797 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 3 6 -0.01 -0.04 -0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 4 6 0.01 -0.04 0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 5 6 0.07 0.17 -0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 6 6 -0.07 0.17 0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 7 6 0.06 -0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 8 6 -0.06 -0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 9 1 -0.28 -0.01 -0.10 0.39 0.00 0.08 0.21 -0.01 0.09 10 1 -0.03 -0.24 -0.29 0.15 0.00 0.26 -0.06 0.01 0.30 11 1 0.28 -0.01 0.10 0.39 0.00 0.08 0.21 0.01 0.09 12 1 0.03 -0.24 0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 13 1 0.05 0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 14 1 -0.05 0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 15 1 0.06 -0.04 -0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 16 1 -0.06 -0.04 0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 17 8 0.24 0.02 0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 18 8 -0.24 0.02 -0.12 -0.20 -0.01 -0.06 0.03 0.01 0.04 19 6 0.00 -0.06 0.00 -0.10 0.00 0.09 0.00 0.00 -0.02 20 1 0.13 0.24 -0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 21 1 -0.13 0.24 0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 22 1 0.00 -0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 23 1 0.00 0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 456.1902 527.2132 535.0227 Red. masses -- 2.5001 5.0179 4.4487 Frc consts -- 0.3065 0.8218 0.7503 IR Inten -- 0.5475 1.2021 1.6853 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 -0.12 -0.11 0.06 2 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 0.13 -0.11 -0.06 3 6 0.07 0.02 0.05 0.11 -0.03 -0.11 0.00 -0.05 -0.08 4 6 -0.07 0.02 -0.05 -0.11 -0.03 0.11 0.00 -0.05 0.08 5 6 0.09 0.01 0.08 -0.12 0.01 -0.13 0.21 0.01 0.23 6 6 -0.09 0.01 -0.08 0.12 0.01 0.13 -0.21 0.01 -0.23 7 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 0.06 0.09 -0.04 8 6 0.00 -0.03 0.01 -0.16 0.18 0.12 -0.06 0.09 0.04 9 1 0.12 -0.05 0.01 -0.19 0.13 0.14 -0.20 0.11 0.03 10 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 -0.02 0.06 -0.09 11 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 0.20 0.11 -0.03 12 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 0.02 0.06 0.09 13 1 0.56 -0.08 0.25 0.12 -0.04 0.30 -0.28 -0.02 0.01 14 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 0.28 -0.02 -0.01 15 1 0.07 0.01 0.02 0.06 -0.01 0.08 -0.17 -0.07 -0.05 16 1 -0.08 0.01 -0.02 -0.06 -0.01 -0.08 0.17 -0.07 0.05 17 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.01 0.05 -0.08 18 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 0.01 0.05 0.08 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.02 0.03 0.01 -0.14 0.05 -0.16 0.28 -0.05 0.29 21 1 -0.02 0.03 -0.01 0.14 0.05 0.16 -0.28 -0.05 -0.29 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9263 695.7271 769.0933 Red. masses -- 5.8607 6.8202 1.2592 Frc consts -- 1.1216 1.9450 0.4388 IR Inten -- 3.3536 0.4101 16.4019 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 4 6 -0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 5 6 0.06 0.00 0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 6 6 0.06 0.00 0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 7 6 -0.15 0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 8 6 -0.15 -0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 9 1 0.07 0.04 0.08 -0.03 0.01 0.00 -0.36 0.26 -0.02 10 1 -0.13 0.12 0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 11 1 0.07 -0.04 0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 12 1 -0.13 -0.12 0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 13 1 0.10 0.19 -0.05 0.03 0.01 0.02 0.08 0.02 0.04 14 1 0.10 -0.19 -0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 15 1 -0.03 0.33 0.03 0.04 0.03 0.05 0.05 0.04 0.02 16 1 -0.03 -0.33 0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 17 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 18 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 19 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 20 1 0.12 0.02 0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 21 1 0.12 -0.02 0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 22 1 0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 23 1 0.02 0.00 -0.01 -0.43 0.00 0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1941 788.6990 824.0840 Red. masses -- 5.5379 1.1473 2.2550 Frc consts -- 1.9759 0.4205 0.9023 IR Inten -- 1.1516 50.0623 16.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 4 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 5 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 6 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 7 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 8 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 9 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 10 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 11 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 12 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 13 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 14 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 15 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 16 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 17 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 18 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 19 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 1 -0.16 0.26 0.14 -0.11 0.01 -0.10 -0.26 0.10 -0.36 21 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 22 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.8265 862.1903 931.7398 Red. masses -- 1.3638 1.1637 1.6621 Frc consts -- 0.5954 0.5097 0.8502 IR Inten -- 18.4846 14.0275 1.7880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 -0.04 -0.01 -0.04 -0.11 -0.04 0.03 2 6 0.00 -0.04 -0.04 -0.05 0.01 -0.03 0.11 -0.04 -0.03 3 6 0.01 0.07 0.00 -0.03 -0.03 -0.02 0.01 0.08 0.01 4 6 -0.01 0.08 -0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 5 6 -0.06 -0.01 -0.02 0.00 0.03 0.02 -0.01 0.02 -0.01 6 6 0.06 -0.01 0.03 -0.01 -0.02 0.01 0.01 0.02 0.01 7 6 -0.02 -0.02 0.02 0.02 -0.01 0.01 -0.02 -0.03 0.06 8 6 0.02 -0.02 -0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 9 1 0.01 -0.01 -0.02 -0.08 0.12 -0.03 0.16 -0.07 -0.05 10 1 0.01 -0.07 -0.04 -0.01 -0.13 -0.08 -0.04 -0.06 0.08 11 1 -0.02 -0.03 0.01 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 12 1 -0.01 -0.04 0.02 -0.01 0.14 -0.08 0.04 -0.06 -0.08 13 1 0.02 -0.06 0.03 0.35 -0.05 0.15 0.26 -0.07 0.21 14 1 0.05 -0.05 0.00 0.35 0.06 0.15 -0.26 -0.07 -0.21 15 1 0.17 0.10 0.13 -0.11 -0.05 -0.12 -0.48 -0.03 -0.26 16 1 -0.19 0.11 -0.15 -0.08 0.03 -0.09 0.49 -0.03 0.27 17 8 0.03 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 18 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 19 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.43 -0.27 0.46 0.32 -0.14 0.32 -0.04 0.01 -0.01 21 1 -0.36 -0.24 -0.39 0.38 0.18 0.39 0.04 0.01 0.02 22 1 0.00 -0.06 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5870 958.4690 970.0445 Red. masses -- 1.4357 1.4856 2.0516 Frc consts -- 0.7563 0.8041 1.1374 IR Inten -- 0.0773 0.0000 56.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 -0.01 2 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 0.01 3 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 6 -0.03 0.05 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 0.00 0.02 6 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.04 0.00 -0.02 7 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 -0.01 8 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 0.01 9 1 -0.05 0.16 0.00 -0.18 0.05 0.03 -0.04 -0.01 0.02 10 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 0.02 0.01 -0.02 11 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 0.04 -0.01 -0.02 12 1 -0.08 0.08 0.03 -0.14 0.04 0.20 -0.02 0.01 0.02 13 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 0.01 0.00 0.00 14 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 -0.01 0.00 0.00 15 1 0.46 0.05 0.22 0.22 0.02 0.16 0.03 0.01 0.03 16 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 -0.03 0.01 -0.03 17 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 18 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.12 0.00 19 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 0.00 20 1 0.12 -0.17 0.20 0.02 0.01 -0.01 -0.39 -0.30 0.14 21 1 0.12 0.17 0.20 -0.02 0.01 0.01 0.39 -0.30 -0.14 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.4050 997.5102 1006.3542 Red. masses -- 1.4926 2.3987 1.6742 Frc consts -- 0.8661 1.4063 0.9990 IR Inten -- 0.7717 3.9981 0.6883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 2 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 3 6 0.01 -0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 4 6 0.01 0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 5 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 6 6 -0.02 0.00 0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 7 6 -0.01 -0.02 0.01 0.11 0.15 -0.08 0.01 0.01 0.14 8 6 -0.01 0.02 0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 9 1 -0.01 0.02 0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 10 1 -0.01 0.02 0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 11 1 -0.01 -0.02 0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 12 1 -0.01 -0.02 0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 13 1 0.01 -0.01 -0.01 -0.17 0.13 0.03 0.01 0.18 0.17 14 1 0.01 0.01 -0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 15 1 0.01 -0.01 -0.05 -0.03 0.13 0.44 0.33 0.02 0.13 16 1 0.01 0.01 -0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 17 8 -0.02 0.00 -0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 18 8 -0.02 0.00 -0.05 -0.03 0.02 0.01 0.01 0.01 0.00 19 6 0.12 0.00 0.14 0.05 0.00 0.01 0.00 -0.01 0.00 20 1 0.02 0.07 -0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 21 1 0.02 -0.07 -0.04 0.08 0.20 0.18 0.01 0.01 0.03 22 1 0.31 0.00 -0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 23 1 -0.63 0.00 0.19 -0.12 0.00 0.03 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1036.7360 1043.7352 1049.4416 Red. masses -- 1.1217 1.7888 2.1141 Frc consts -- 0.7103 1.1481 1.3718 IR Inten -- 4.8205 35.4478 12.8639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.06 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.06 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 0.03 4 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 -0.03 5 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 6 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 7 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.13 0.01 0.01 8 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.13 0.01 -0.01 9 1 0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 0.27 -0.10 10 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 0.22 0.11 -0.25 11 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 -0.01 0.27 0.10 12 1 0.01 0.00 -0.02 -0.04 0.11 0.01 -0.22 0.11 0.25 13 1 0.01 0.00 0.00 -0.04 0.02 -0.01 -0.19 0.29 0.13 14 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.19 0.29 -0.13 15 1 0.02 0.01 0.02 0.09 0.03 0.11 -0.14 -0.12 -0.19 16 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 0.14 -0.12 0.19 17 8 0.04 0.02 0.01 0.05 -0.05 -0.03 -0.02 0.01 0.03 18 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 0.02 0.01 -0.03 19 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 -0.05 0.00 20 1 -0.17 -0.09 0.04 0.40 0.42 -0.21 0.11 -0.05 0.08 21 1 0.17 -0.09 -0.04 0.41 -0.42 -0.22 -0.11 -0.04 -0.08 22 1 0.00 0.56 0.00 -0.15 0.00 0.15 0.00 0.14 0.00 23 1 0.00 -0.77 0.00 -0.13 0.00 0.10 0.00 -0.10 0.00 31 32 33 A A A Frequencies -- 1064.7730 1091.6801 1111.7704 Red. masses -- 3.9946 2.7098 1.7729 Frc consts -- 2.6683 1.9028 1.2911 IR Inten -- 0.2483 21.3688 15.6300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.03 0.02 -0.02 -0.07 0.08 2 6 0.01 0.00 0.03 0.00 0.03 0.02 -0.02 0.07 0.08 3 6 -0.04 0.02 -0.01 -0.03 0.01 0.01 -0.01 0.08 0.01 4 6 0.04 0.02 0.01 -0.03 -0.01 0.01 -0.01 -0.08 0.01 5 6 0.18 0.02 -0.18 -0.13 0.03 0.11 0.06 -0.01 -0.04 6 6 -0.18 0.02 0.18 -0.13 -0.03 0.11 0.06 0.01 -0.04 7 6 0.05 0.00 -0.02 0.02 0.00 -0.04 0.02 -0.06 -0.06 8 6 -0.05 0.00 0.02 0.02 0.00 -0.04 0.02 0.06 -0.06 9 1 -0.03 -0.08 0.04 0.15 0.21 -0.12 0.26 0.34 -0.17 10 1 -0.08 -0.07 0.07 -0.18 -0.34 0.13 -0.12 -0.20 0.07 11 1 0.03 -0.08 -0.04 0.15 -0.21 -0.12 0.26 -0.33 -0.17 12 1 0.08 -0.07 -0.07 -0.18 0.34 0.13 -0.12 0.20 0.07 13 1 0.08 -0.14 -0.08 -0.04 0.01 0.03 -0.07 -0.02 0.08 14 1 -0.08 -0.14 0.08 -0.04 -0.01 0.03 -0.07 0.02 0.08 15 1 0.06 0.03 0.02 0.13 0.03 -0.02 0.14 0.06 -0.37 16 1 -0.06 0.03 -0.02 0.13 -0.03 -0.02 0.14 -0.06 -0.37 17 8 -0.13 0.05 0.11 0.06 0.14 -0.02 -0.03 -0.05 0.01 18 8 0.13 0.05 -0.11 0.06 -0.14 -0.02 -0.03 0.05 0.01 19 6 0.00 -0.21 0.00 0.10 0.00 -0.10 -0.02 0.00 0.02 20 1 0.38 -0.09 0.09 0.04 0.33 -0.11 -0.09 -0.13 0.01 21 1 -0.38 -0.09 -0.09 0.05 -0.33 -0.11 -0.09 0.13 0.01 22 1 0.00 0.55 0.00 0.09 0.00 -0.10 -0.02 0.00 0.03 23 1 0.00 -0.03 0.00 0.22 0.00 -0.10 -0.07 0.00 0.03 34 35 36 A A A Frequencies -- 1140.7366 1141.6766 1167.4607 Red. masses -- 1.3707 1.1135 2.5730 Frc consts -- 1.0509 0.8551 2.0662 IR Inten -- 4.5931 1.6802 184.6972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 3 6 -0.07 0.05 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.01 4 6 -0.07 -0.05 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 7 6 0.05 -0.04 0.00 0.03 0.00 0.06 0.01 0.02 0.00 8 6 0.05 0.04 0.00 -0.03 0.00 -0.06 0.01 -0.02 0.00 9 1 -0.13 -0.26 0.11 -0.09 -0.41 0.11 -0.05 -0.06 0.02 10 1 0.23 0.33 -0.21 0.18 0.50 -0.11 0.00 0.00 0.03 11 1 -0.13 0.25 0.11 0.09 -0.42 -0.11 -0.05 0.06 0.02 12 1 0.23 -0.32 -0.21 -0.18 0.50 0.11 0.00 0.00 0.03 13 1 -0.08 0.11 0.09 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 14 1 -0.08 -0.11 0.09 0.00 -0.01 0.01 -0.01 0.06 -0.03 15 1 0.25 0.06 -0.26 0.05 -0.01 -0.07 0.06 0.01 -0.07 16 1 0.25 -0.06 -0.26 -0.05 -0.01 0.08 0.06 -0.01 -0.07 17 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 18 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 0.10 20 1 0.15 0.06 0.03 0.01 -0.01 0.02 -0.47 -0.38 0.22 21 1 0.15 -0.06 0.03 -0.01 -0.01 -0.02 -0.47 0.38 0.22 22 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.07 23 1 0.03 0.00 -0.01 0.00 0.01 0.00 0.07 0.00 0.04 37 38 39 A A A Frequencies -- 1173.5494 1190.3783 1192.2563 Red. masses -- 1.2150 1.0331 1.3284 Frc consts -- 0.9859 0.8625 1.1125 IR Inten -- 4.0142 0.0083 3.4780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 4 6 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 0.04 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.04 7 6 0.01 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 -0.03 -0.18 0.06 0.01 0.00 0.00 10 1 -0.05 -0.05 0.05 -0.03 -0.06 -0.01 0.01 0.01 -0.01 11 1 0.00 -0.01 0.00 0.03 -0.18 -0.06 -0.01 0.00 0.00 12 1 -0.05 0.05 0.05 0.03 -0.06 0.01 -0.01 0.01 0.01 13 1 -0.07 0.61 0.30 -0.05 0.31 0.16 0.01 -0.06 -0.03 14 1 -0.07 -0.61 0.30 0.05 0.31 -0.16 -0.01 -0.06 0.04 15 1 -0.04 -0.04 0.02 -0.30 0.00 0.49 0.04 0.01 -0.05 16 1 -0.04 0.04 0.02 0.30 0.00 -0.49 -0.04 0.01 0.05 17 8 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.05 0.03 18 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.03 0.05 -0.03 19 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 20 1 -0.07 -0.03 0.00 0.06 0.03 -0.01 0.37 0.39 -0.20 21 1 -0.07 0.03 0.00 -0.06 0.03 0.01 -0.37 0.39 0.20 22 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 23 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4508 1269.9724 1277.0024 Red. masses -- 1.1076 1.1119 1.5309 Frc consts -- 0.9420 1.0566 1.4708 IR Inten -- 1.8980 15.8729 4.6818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.02 -0.03 -0.02 4 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.02 0.03 -0.02 5 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.04 0.00 -0.04 -0.04 0.04 -0.01 0.15 0.00 8 6 0.00 0.04 0.00 0.04 -0.04 -0.04 -0.01 -0.15 0.00 9 1 0.23 0.37 -0.14 -0.46 0.18 -0.07 -0.25 0.34 -0.14 10 1 0.19 0.34 -0.17 -0.07 0.21 0.44 0.02 0.30 0.28 11 1 0.24 -0.37 -0.14 0.46 0.18 0.07 -0.25 -0.34 -0.14 12 1 0.19 -0.34 -0.17 0.07 0.21 -0.44 0.02 -0.30 0.28 13 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.15 0.10 14 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 15 1 -0.19 0.01 0.24 -0.04 0.01 0.06 0.18 -0.02 -0.20 16 1 -0.19 -0.01 0.24 0.04 0.01 -0.06 0.18 0.02 -0.20 17 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.04 0.00 0.03 0.02 0.01 0.00 0.04 0.01 0.00 21 1 0.04 0.00 0.03 -0.02 0.01 0.00 0.04 -0.01 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 43 44 45 A A A Frequencies -- 1285.4141 1287.3963 1301.8502 Red. masses -- 1.4583 1.1227 1.5247 Frc consts -- 1.4197 1.0963 1.5225 IR Inten -- 38.9020 2.6191 9.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.01 0.03 4 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.03 0.01 -0.03 5 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 0.05 -0.04 6 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 0.05 0.04 7 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.45 -0.09 0.01 0.02 -0.02 0.01 -0.06 -0.06 0.03 10 1 0.09 -0.14 -0.40 0.00 -0.02 -0.02 -0.04 -0.06 0.04 11 1 0.45 0.09 0.01 0.02 0.02 0.01 0.06 -0.06 -0.03 12 1 0.09 0.15 -0.40 0.00 0.02 -0.02 0.04 -0.06 -0.04 13 1 -0.02 0.14 0.08 0.01 -0.03 -0.01 -0.03 0.20 0.11 14 1 -0.02 -0.14 0.08 0.01 0.02 -0.01 0.03 0.20 -0.11 15 1 0.15 -0.02 -0.18 -0.02 0.00 0.03 0.08 0.00 -0.14 16 1 0.15 0.02 -0.18 -0.02 0.00 0.03 -0.09 0.00 0.14 17 8 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.05 -0.03 0.03 18 8 0.00 0.00 0.00 0.02 0.01 -0.02 0.05 -0.03 -0.03 19 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.13 0.00 20 1 0.01 0.00 0.01 -0.04 -0.02 0.02 -0.10 -0.13 0.08 21 1 0.01 0.00 0.01 -0.04 0.02 0.02 0.11 -0.13 -0.08 22 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 -0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 -0.58 0.00 46 47 48 A A A Frequencies -- 1305.4326 1345.5547 1394.5889 Red. masses -- 1.3637 1.8497 4.6200 Frc consts -- 1.3692 1.9732 5.2940 IR Inten -- 2.3290 17.2225 35.7449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 2 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 3 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 4 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 5 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 6 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 7 6 0.00 -0.03 0.01 -0.11 0.11 0.09 0.02 0.02 0.00 8 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 9 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 10 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 11 1 -0.12 0.14 0.07 0.16 -0.42 -0.15 0.09 -0.10 -0.04 12 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 13 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 0.05 -0.03 0.03 14 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 0.05 0.03 0.03 15 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 0.22 16 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 0.22 17 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 18 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 19 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 20 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 21 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 22 1 0.00 -0.25 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 23 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 49 50 51 A A A Frequencies -- 1441.7163 1557.5357 1607.6367 Red. masses -- 3.4419 8.7812 7.9856 Frc consts -- 4.2151 12.5510 12.1600 IR Inten -- 1.2622 17.1021 5.9475 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 2 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 3 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 4 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 5 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 6 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 7 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 8 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 9 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 10 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.05 0.06 11 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 12 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 13 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 14 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 15 1 0.23 -0.05 -0.38 0.04 0.09 -0.09 0.09 -0.14 -0.06 16 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 21 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.04 22 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2309 2661.2450 2675.5507 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5698 4.5946 IR Inten -- 1.5030 25.0383 69.7054 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 8 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 9 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 10 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 11 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 12 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.08 0.00 0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4944 2737.0657 2738.6480 Red. masses -- 1.0403 1.0582 1.0652 Frc consts -- 4.4667 4.6708 4.7071 IR Inten -- 28.9353 1.1422 25.3619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 7 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 8 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.01 9 1 0.00 0.00 -0.01 0.03 0.16 0.43 0.02 0.10 0.27 10 1 0.00 0.00 0.00 -0.35 0.13 -0.15 -0.21 0.07 -0.09 11 1 0.00 0.00 -0.01 -0.03 0.16 -0.43 -0.02 0.09 -0.24 12 1 0.00 0.00 0.00 0.35 0.13 0.15 0.19 0.07 0.08 13 1 0.00 0.00 0.01 0.03 0.04 -0.06 -0.06 -0.07 0.11 14 1 0.00 0.00 0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 15 1 0.00 0.00 0.00 0.05 -0.32 0.03 -0.08 0.52 -0.06 16 1 0.00 0.00 0.00 -0.05 -0.32 -0.03 0.07 0.51 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.02 -0.04 0.07 0.08 0.09 -0.18 -0.18 21 1 0.01 0.01 -0.02 0.04 0.08 -0.08 -0.09 -0.18 0.18 22 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7730 2742.8691 2748.2730 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6279 4.7460 4.7804 IR Inten -- 39.3483 9.6452 204.9321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 0.02 0.00 4 6 0.01 0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.03 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.04 -0.03 7 6 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 8 6 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.04 0.17 0.48 -0.01 -0.04 -0.12 0.00 -0.01 -0.03 10 1 -0.38 0.14 -0.16 0.08 -0.03 0.04 0.02 -0.01 0.01 11 1 0.04 -0.18 0.50 -0.01 0.04 -0.12 0.00 -0.01 0.04 12 1 -0.40 -0.14 -0.17 0.08 0.03 0.03 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.06 0.08 -0.11 0.02 0.02 -0.03 14 1 0.00 0.00 0.00 0.06 -0.08 -0.11 -0.02 0.02 0.03 15 1 -0.02 0.15 -0.02 -0.09 0.63 -0.07 0.04 -0.29 0.03 16 1 -0.03 -0.18 -0.02 -0.09 -0.63 -0.07 -0.04 -0.28 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 0.13 0.13 0.20 -0.42 -0.43 21 1 0.01 0.01 -0.01 -0.07 -0.13 0.14 -0.21 -0.43 0.44 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8834 2758.5475 2769.1452 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8341 4.7976 4.8704 IR Inten -- 198.1869 65.9922 57.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 11 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 13 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 14 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 15 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 16 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.21 0.44 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 21 1 -0.21 -0.43 0.44 0.01 0.02 -0.02 0.04 0.09 -0.09 22 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.754351668.877361815.16529 X 0.99938 0.00002 -0.03514 Y -0.00002 1.00000 -0.00014 Z 0.03514 0.00014 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09376 0.05190 0.04772 Rotational constants (GHZ): 1.95370 1.08141 0.99426 1 imaginary frequencies ignored. Zero-point vibrational energy 469029.6 (Joules/Mol) 112.10076 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.50 182.87 228.08 262.27 293.31 (Kelvin) 323.26 368.82 516.93 656.36 758.54 769.78 820.00 1000.99 1106.55 1119.65 1134.76 1185.67 1238.54 1240.50 1340.56 1360.49 1379.02 1395.68 1427.85 1435.19 1447.92 1491.63 1501.70 1509.91 1531.97 1570.68 1599.59 1641.26 1642.62 1679.71 1688.47 1712.69 1715.39 1728.62 1827.20 1837.32 1849.42 1852.27 1873.07 1878.22 1935.95 2006.50 2074.31 2240.94 2313.03 3817.40 3828.93 3849.52 3883.97 3938.02 3940.30 3940.48 3946.37 3954.15 3963.66 3968.93 3984.18 Zero-point correction= 0.178644 (Hartree/Particle) Thermal correction to Energy= 0.188163 Thermal correction to Enthalpy= 0.189108 Thermal correction to Gibbs Free Energy= 0.144093 Sum of electronic and zero-point Energies= 0.172490 Sum of electronic and thermal Energies= 0.182010 Sum of electronic and thermal Enthalpies= 0.182954 Sum of electronic and thermal Free Energies= 0.137939 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.074 37.657 94.741 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.297 31.695 24.357 Vibration 1 0.599 1.965 3.971 Vibration 2 0.611 1.926 2.989 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.305 Vibration 5 0.640 1.834 2.098 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.687 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.527124D-66 -66.278087 -152.610935 Total V=0 0.780262D+16 15.892240 36.593235 Vib (Bot) 0.119409D-79 -79.922961 -184.029419 Vib (Bot) 1 0.268289D+01 0.428602 0.986894 Vib (Bot) 2 0.160509D+01 0.205501 0.473183 Vib (Bot) 3 0.127591D+01 0.105819 0.243657 Vib (Bot) 4 0.110098D+01 0.041779 0.096199 Vib (Bot) 5 0.976622D+00 -0.010274 -0.023656 Vib (Bot) 6 0.878651D+00 -0.056184 -0.129367 Vib (Bot) 7 0.759058D+00 -0.119725 -0.275678 Vib (Bot) 8 0.510403D+00 -0.292087 -0.672556 Vib (Bot) 9 0.374017D+00 -0.427109 -0.983454 Vib (Bot) 10 0.304135D+00 -0.516934 -1.190285 Vib (Bot) 11 0.297519D+00 -0.526485 -1.212276 Vib (Bot) 12 0.270064D+00 -0.568533 -1.309096 Vib (V=0) 0.176753D+03 2.247366 5.174751 Vib (V=0) 1 0.322908D+01 0.509079 1.172198 Vib (V=0) 2 0.218117D+01 0.338689 0.779861 Vib (V=0) 3 0.187038D+01 0.271930 0.626141 Vib (V=0) 4 0.170920D+01 0.232792 0.536023 Vib (V=0) 5 0.159717D+01 0.203352 0.468236 Vib (V=0) 6 0.151095D+01 0.179251 0.412741 Vib (V=0) 7 0.140894D+01 0.148892 0.342836 Vib (V=0) 8 0.121450D+01 0.084398 0.194333 Vib (V=0) 9 0.112441D+01 0.050925 0.117259 Vib (V=0) 10 0.108523D+01 0.035523 0.081795 Vib (V=0) 11 0.108182D+01 0.034156 0.078647 Vib (V=0) 12 0.106827D+01 0.028682 0.066044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598818D+06 5.777295 13.302713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011433 0.000067076 0.000090656 2 6 -0.000015283 -0.000063062 0.000087081 3 6 -0.000027973 0.000127659 -0.000045543 4 6 -0.000011744 -0.000101800 -0.000079534 5 6 0.000013291 -0.000007000 -0.000037433 6 6 0.000023878 0.000002584 -0.000002148 7 6 0.000042047 -0.000019228 -0.000033069 8 6 0.000027405 -0.000002852 0.000004883 9 1 -0.000004728 0.000001031 -0.000003348 10 1 0.000001033 -0.000012661 -0.000000476 11 1 -0.000004961 0.000010279 -0.000000660 12 1 0.000007710 0.000003544 -0.000002407 13 1 -0.000001864 0.000004730 0.000002561 14 1 0.000002959 -0.000002373 0.000006914 15 1 -0.000004217 0.000027729 0.000016093 16 1 -0.000001427 -0.000015006 0.000005043 17 8 -0.000010841 -0.000063678 0.000016240 18 8 -0.000002471 0.000063611 -0.000009308 19 6 -0.000003501 -0.000006640 -0.000000496 20 1 -0.000008570 -0.000016564 -0.000011193 21 1 -0.000011209 0.000001356 -0.000009289 22 1 -0.000002029 0.000001385 0.000002534 23 1 0.000003930 -0.000000118 0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127659 RMS 0.000033621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121062 RMS 0.000018394 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 --- -0.09658 0.00107 0.00229 0.00400 0.00496 Eigenvalues --- 0.01068 0.01196 0.01349 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03080 0.03240 0.03297 0.03745 0.04074 Eigenvalues --- 0.04609 0.04633 0.05593 0.05697 0.05786 Eigenvalues --- 0.06609 0.06666 0.06883 0.07120 0.07186 Eigenvalues --- 0.07811 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10382 0.10587 0.11473 0.14468 0.20082 Eigenvalues --- 0.23768 0.24414 0.24602 0.25138 0.25210 Eigenvalues --- 0.25211 0.26364 0.26375 0.26776 0.26811 Eigenvalues --- 0.26988 0.27619 0.28282 0.31245 0.32363 Eigenvalues --- 0.32612 0.34198 0.34702 0.38090 0.42078 Eigenvalues --- 0.49388 0.51827 0.57778 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R1 R4 1 0.59122 0.59073 -0.15915 0.15654 -0.14133 R2 D58 D60 D67 D64 1 -0.14119 -0.13945 0.13935 0.11103 -0.11088 Angle between quadratic step and forces= 74.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035106 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 0.00000 0.00000 -0.00004 -0.00004 2.66063 R2 2.62335 0.00012 0.00000 0.00025 0.00025 2.62360 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.62350 0.00011 0.00000 0.00010 0.00010 2.62360 R5 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R6 4.04619 0.00003 0.00000 0.00166 0.00166 4.04785 R7 2.85352 0.00007 0.00000 0.00016 0.00016 2.85367 R8 2.05834 0.00003 0.00000 -0.00001 -0.00001 2.05833 R9 4.04890 0.00001 0.00000 -0.00104 -0.00104 4.04785 R10 2.85355 0.00003 0.00000 0.00013 0.00013 2.85367 R11 2.05831 0.00001 0.00000 0.00002 0.00002 2.05833 R12 2.64438 0.00006 0.00000 0.00002 0.00002 2.64440 R13 2.66708 0.00003 0.00000 0.00018 0.00018 2.66726 R14 2.02804 0.00002 0.00000 0.00008 0.00008 2.02812 R15 2.66734 0.00001 0.00000 -0.00008 -0.00008 2.66726 R16 2.02815 0.00000 0.00000 -0.00003 -0.00003 2.02812 R17 2.91492 0.00005 0.00000 0.00009 0.00009 2.91502 R18 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R19 2.10003 0.00001 0.00000 0.00000 0.00000 2.10003 R20 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R21 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R22 2.74586 0.00003 0.00000 0.00003 0.00003 2.74589 R23 2.74575 0.00004 0.00000 0.00014 0.00014 2.74589 R24 2.07334 0.00000 0.00000 -0.00002 -0.00002 2.07332 R25 2.07463 0.00000 0.00000 0.00001 0.00001 2.07465 A1 2.06015 0.00001 0.00000 0.00010 0.00010 2.06025 A2 2.09702 -0.00001 0.00000 -0.00006 -0.00006 2.09696 A3 2.10996 0.00000 0.00000 -0.00005 -0.00005 2.10991 A4 2.06009 0.00000 0.00000 0.00016 0.00016 2.06025 A5 2.09705 -0.00001 0.00000 -0.00009 -0.00009 2.09696 A6 2.10994 0.00001 0.00000 -0.00003 -0.00003 2.10991 A7 1.70238 0.00001 0.00000 -0.00011 -0.00011 1.70227 A8 2.09468 -0.00002 0.00000 -0.00019 -0.00019 2.09449 A9 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A10 1.66284 -0.00002 0.00000 -0.00055 -0.00055 1.66230 A11 1.71199 0.00001 0.00000 0.00029 0.00029 1.71227 A12 2.01574 0.00001 0.00000 0.00029 0.00029 2.01603 A13 1.70183 0.00001 0.00000 0.00044 0.00044 1.70227 A14 2.09480 -0.00002 0.00000 -0.00031 -0.00031 2.09450 A15 2.09659 0.00001 0.00000 -0.00004 -0.00004 2.09655 A16 1.66221 -0.00001 0.00000 0.00008 0.00008 1.66229 A17 1.71228 0.00000 0.00000 0.00000 0.00000 1.71228 A18 2.01590 0.00001 0.00000 0.00012 0.00012 2.01603 A19 1.88251 0.00000 0.00000 0.00004 0.00004 1.88255 A20 1.77896 -0.00001 0.00000 -0.00010 -0.00010 1.77887 A21 1.53265 0.00000 0.00000 0.00049 0.00049 1.53314 A22 1.90623 0.00001 0.00000 -0.00003 -0.00003 1.90620 A23 2.29957 0.00000 0.00000 -0.00003 -0.00003 2.29954 A24 1.94753 -0.00001 0.00000 -0.00020 -0.00020 1.94733 A25 1.88245 0.00001 0.00000 0.00009 0.00009 1.88255 A26 1.77924 -0.00002 0.00000 -0.00038 -0.00038 1.77887 A27 1.53337 0.00000 0.00000 -0.00023 -0.00023 1.53314 A28 1.90608 0.00001 0.00000 0.00012 0.00012 1.90620 A29 2.29944 0.00000 0.00000 0.00010 0.00010 2.29954 A30 1.94730 -0.00001 0.00000 0.00003 0.00003 1.94733 A31 1.96880 0.00001 0.00000 0.00009 0.00009 1.96889 A32 1.93909 -0.00001 0.00000 -0.00015 -0.00015 1.93894 A33 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A34 1.92708 0.00000 0.00000 0.00005 0.00005 1.92713 A35 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A36 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83855 A37 1.96879 0.00001 0.00000 0.00010 0.00010 1.96889 A38 1.93901 -0.00001 0.00000 -0.00007 -0.00007 1.93894 A39 1.87878 -0.00001 0.00000 -0.00004 -0.00004 1.87874 A40 1.92724 0.00000 0.00000 -0.00011 -0.00011 1.92713 A41 1.90595 0.00000 0.00000 0.00010 0.00010 1.90605 A42 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A43 1.86987 -0.00002 0.00000 -0.00010 -0.00010 1.86977 A44 1.86988 -0.00002 0.00000 -0.00011 -0.00011 1.86977 A45 1.85865 0.00003 0.00000 0.00008 0.00008 1.85873 A46 1.88607 -0.00001 0.00000 0.00004 0.00004 1.88611 A47 1.89744 -0.00001 0.00000 -0.00003 -0.00003 1.89741 A48 1.88615 -0.00001 0.00000 -0.00003 -0.00003 1.88611 A49 1.89748 -0.00001 0.00000 -0.00007 -0.00007 1.89741 A50 2.03077 0.00000 0.00000 0.00002 0.00002 2.03079 D1 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D2 2.95175 0.00000 0.00000 -0.00008 -0.00008 2.95167 D3 -2.95147 0.00000 0.00000 -0.00020 -0.00020 -2.95167 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.13620 0.00001 0.00000 -0.00006 -0.00006 -1.13626 D6 0.61813 0.00000 0.00000 0.00023 0.00023 0.61837 D7 -2.95030 0.00000 0.00000 -0.00032 -0.00032 -2.95063 D8 1.81408 0.00001 0.00000 -0.00014 -0.00014 1.81394 D9 -2.71477 0.00000 0.00000 0.00016 0.00016 -2.71462 D10 -0.00003 0.00000 0.00000 -0.00040 -0.00040 -0.00043 D11 1.13679 -0.00002 0.00000 -0.00053 -0.00053 1.13626 D12 -0.61860 0.00000 0.00000 0.00023 0.00023 -0.61837 D13 2.95087 0.00000 0.00000 -0.00024 -0.00024 2.95063 D14 -1.81322 -0.00002 0.00000 -0.00073 -0.00073 -1.81394 D15 2.71459 0.00000 0.00000 0.00003 0.00003 2.71462 D16 0.00087 0.00000 0.00000 -0.00044 -0.00044 0.00043 D17 -0.99985 0.00001 0.00000 0.00051 0.00051 -0.99933 D18 1.00603 0.00002 0.00000 0.00051 0.00051 1.00654 D19 2.95384 0.00001 0.00000 0.00047 0.00047 2.95431 D20 1.11660 -0.00001 0.00000 0.00019 0.00019 1.11678 D21 3.12247 0.00000 0.00000 0.00018 0.00018 3.12265 D22 -1.21290 -0.00001 0.00000 0.00015 0.00015 -1.21276 D23 -3.12936 0.00001 0.00000 0.00042 0.00042 -3.12894 D24 -1.12349 0.00001 0.00000 0.00042 0.00042 -1.12307 D25 0.82432 0.00000 0.00000 0.00038 0.00038 0.82470 D26 0.58858 0.00000 0.00000 -0.00016 -0.00016 0.58842 D27 2.76322 0.00000 0.00000 -0.00014 -0.00014 2.76309 D28 -1.51536 0.00000 0.00000 -0.00022 -0.00022 -1.51558 D29 -1.18919 0.00001 0.00000 0.00035 0.00035 -1.18885 D30 0.98545 0.00001 0.00000 0.00036 0.00036 0.98582 D31 2.99005 0.00000 0.00000 0.00028 0.00028 2.99033 D32 -2.96194 0.00000 0.00000 0.00025 0.00025 -2.96169 D33 -0.78730 0.00000 0.00000 0.00026 0.00026 -0.78703 D34 1.21731 0.00000 0.00000 0.00018 0.00018 1.21749 D35 0.99931 -0.00001 0.00000 0.00003 0.00003 0.99933 D36 -1.00663 -0.00001 0.00000 0.00009 0.00009 -1.00654 D37 -2.95451 -0.00001 0.00000 0.00020 0.00020 -2.95431 D38 -1.11703 0.00000 0.00000 0.00024 0.00024 -1.11678 D39 -3.12296 0.00000 0.00000 0.00031 0.00031 -3.12265 D40 1.21234 0.00001 0.00000 0.00041 0.00041 1.21276 D41 3.12884 0.00000 0.00000 0.00010 0.00010 3.12894 D42 1.12291 0.00000 0.00000 0.00016 0.00016 1.12307 D43 -0.82497 0.00000 0.00000 0.00027 0.00027 -0.82470 D44 -0.58830 0.00000 0.00000 -0.00012 -0.00012 -0.58842 D45 -2.76307 0.00000 0.00000 -0.00001 -0.00001 -2.76308 D46 1.51554 0.00001 0.00000 0.00004 0.00004 1.51558 D47 1.18847 0.00000 0.00000 0.00038 0.00038 1.18885 D48 -0.98631 0.00000 0.00000 0.00049 0.00049 -0.98582 D49 -2.99088 0.00001 0.00000 0.00054 0.00054 -2.99033 D50 2.96126 0.00000 0.00000 0.00044 0.00044 2.96169 D51 0.78648 0.00000 0.00000 0.00055 0.00055 0.78703 D52 -1.21809 0.00001 0.00000 0.00060 0.00060 -1.21749 D53 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D54 -1.92007 0.00001 0.00000 0.00005 0.00005 -1.92002 D55 1.80811 0.00001 0.00000 -0.00046 -0.00046 1.80765 D56 1.92041 -0.00002 0.00000 -0.00039 -0.00039 1.92002 D57 0.00006 -0.00001 0.00000 -0.00006 -0.00006 0.00000 D58 -2.55494 0.00000 0.00000 -0.00057 -0.00057 -2.55551 D59 -1.80664 -0.00001 0.00000 -0.00101 -0.00101 -1.80765 D60 2.55619 0.00000 0.00000 -0.00067 -0.00067 2.55552 D61 0.00119 0.00000 0.00000 -0.00119 -0.00119 0.00000 D62 1.89202 0.00000 0.00000 -0.00012 -0.00012 1.89190 D63 -0.09640 0.00000 0.00000 -0.00011 -0.00011 -0.09651 D64 -2.77870 0.00000 0.00000 0.00033 0.00033 -2.77838 D65 -1.89212 -0.00001 0.00000 0.00022 0.00022 -1.89190 D66 0.09631 0.00000 0.00000 0.00019 0.00019 0.09651 D67 2.77776 0.00000 0.00000 0.00062 0.00062 2.77837 D68 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D69 2.18109 0.00000 0.00000 0.00002 0.00002 2.18111 D70 -2.08833 0.00000 0.00000 0.00003 0.00003 -2.08831 D71 -2.18131 0.00001 0.00000 0.00020 0.00020 -2.18111 D72 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D73 2.01365 0.00000 0.00000 0.00012 0.00012 2.01377 D74 2.08811 0.00001 0.00000 0.00019 0.00019 2.08830 D75 -2.01387 0.00000 0.00000 0.00010 0.00010 -2.01377 D76 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D77 0.15243 0.00000 0.00000 0.00023 0.00023 0.15266 D78 2.17526 0.00001 0.00000 0.00025 0.00025 2.17551 D79 -1.88924 0.00000 0.00000 0.00028 0.00028 -1.88896 D80 -0.15240 0.00000 0.00000 -0.00026 -0.00026 -0.15266 D81 -2.17518 -0.00001 0.00000 -0.00034 -0.00034 -2.17551 D82 1.88925 0.00000 0.00000 -0.00029 -0.00029 1.88896 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.252091D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3882 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3883 -DE/DX = 0.0001 ! ! R5 R(2,14) 1.086 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1412 -DE/DX = 0.0 ! ! R7 R(3,7) 1.51 -DE/DX = 0.0001 ! ! R8 R(3,15) 1.0892 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1426 -DE/DX = 0.0 ! ! R10 R(4,8) 1.51 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0892 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3993 -DE/DX = 0.0001 ! ! R13 R(5,17) 1.4114 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0732 -DE/DX = 0.0 ! ! R15 R(6,18) 1.4115 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0733 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5425 -DE/DX = 0.0 ! ! R18 R(7,11) 1.1057 -DE/DX = 0.0 ! ! R19 R(7,12) 1.1113 -DE/DX = 0.0 ! ! R20 R(8,9) 1.1057 -DE/DX = 0.0 ! ! R21 R(8,10) 1.1113 -DE/DX = 0.0 ! ! R22 R(17,19) 1.453 -DE/DX = 0.0 ! ! R23 R(18,19) 1.453 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0378 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.1504 -DE/DX = 0.0 ! ! A3 A(4,1,13) 120.8919 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0343 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1522 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.8908 -DE/DX = 0.0 ! ! A7 A(2,3,6) 97.5392 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.0164 -DE/DX = 0.0 ! ! A9 A(2,3,15) 120.1209 -DE/DX = 0.0 ! ! A10 A(6,3,7) 95.2739 -DE/DX = 0.0 ! ! A11 A(6,3,15) 98.0897 -DE/DX = 0.0 ! ! A12 A(7,3,15) 115.4933 -DE/DX = 0.0 ! ! A13 A(1,4,5) 97.5076 -DE/DX = 0.0 ! ! A14 A(1,4,8) 120.0233 -DE/DX = 0.0 ! ! A15 A(1,4,16) 120.1258 -DE/DX = 0.0 ! ! A16 A(5,4,8) 95.2377 -DE/DX = 0.0 ! ! A17 A(5,4,16) 98.1063 -DE/DX = 0.0 ! ! A18 A(8,4,16) 115.5027 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.8597 -DE/DX = 0.0 ! ! A20 A(4,5,17) 101.9272 -DE/DX = 0.0 ! ! A21 A(4,5,20) 87.8145 -DE/DX = 0.0 ! ! A22 A(6,5,17) 109.2189 -DE/DX = 0.0 ! ! A23 A(6,5,20) 131.7557 -DE/DX = 0.0 ! ! A24 A(17,5,20) 111.585 -DE/DX = 0.0 ! ! A25 A(3,6,5) 107.8566 -DE/DX = 0.0 ! ! A26 A(3,6,18) 101.9431 -DE/DX = 0.0 ! ! A27 A(3,6,21) 87.8556 -DE/DX = 0.0 ! ! A28 A(5,6,18) 109.2103 -DE/DX = 0.0 ! ! A29 A(5,6,21) 131.7479 -DE/DX = 0.0 ! ! A30 A(18,6,21) 111.572 -DE/DX = 0.0 ! ! A31 A(3,7,8) 112.8041 -DE/DX = 0.0 ! ! A32 A(3,7,11) 111.1017 -DE/DX = 0.0 ! ! A33 A(3,7,12) 107.6426 -DE/DX = 0.0 ! ! A34 A(8,7,11) 110.4136 -DE/DX = 0.0 ! ! A35 A(8,7,12) 109.2088 -DE/DX = 0.0 ! ! A36 A(11,7,12) 105.342 -DE/DX = 0.0 ! ! A37 A(4,8,7) 112.8032 -DE/DX = 0.0 ! ! A38 A(4,8,9) 111.097 -DE/DX = 0.0 ! ! A39 A(4,8,10) 107.6463 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.4226 -DE/DX = 0.0 ! ! A41 A(7,8,10) 109.2027 -DE/DX = 0.0 ! ! A42 A(9,8,10) 105.3407 -DE/DX = 0.0 ! ! A43 A(5,17,19) 107.1359 -DE/DX = 0.0 ! ! A44 A(6,18,19) 107.1365 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.493 -DE/DX = 0.0 ! ! A46 A(17,19,22) 108.064 -DE/DX = 0.0 ! ! A47 A(17,19,23) 108.7154 -DE/DX = 0.0 ! ! A48 A(18,19,22) 108.0683 -DE/DX = 0.0 ! ! A49 A(18,19,23) 108.7178 -DE/DX = 0.0 ! ! A50 A(22,19,23) 116.3544 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.016 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.1229 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -169.1069 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -65.0994 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 35.4164 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) -169.04 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 103.9391 -DE/DX = 0.0 ! ! D9 D(13,1,4,8) -155.545 -DE/DX = 0.0 ! ! D10 D(13,1,4,16) -0.0014 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 65.1331 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -35.443 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 169.0725 -DE/DX = 0.0 ! ! D14 D(14,2,3,6) -103.8896 -DE/DX = 0.0 ! ! D15 D(14,2,3,7) 155.5343 -DE/DX = 0.0 ! ! D16 D(14,2,3,15) 0.0498 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -57.287 -DE/DX = 0.0 ! ! D18 D(2,3,6,18) 57.641 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 169.2424 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 63.9763 -DE/DX = 0.0 ! ! D21 D(7,3,6,18) 178.9043 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -69.4943 -DE/DX = 0.0 ! ! D23 D(15,3,6,5) -179.2993 -DE/DX = 0.0 ! ! D24 D(15,3,6,18) -64.3713 -DE/DX = 0.0 ! ! D25 D(15,3,6,21) 47.2301 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 33.723 -DE/DX = 0.0 ! ! D27 D(2,3,7,11) 158.3211 -DE/DX = 0.0 ! ! D28 D(2,3,7,12) -86.8238 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -68.1358 -DE/DX = 0.0 ! ! D30 D(6,3,7,11) 56.4623 -DE/DX = 0.0 ! ! D31 D(6,3,7,12) 171.3174 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) -169.7068 -DE/DX = 0.0 ! ! D33 D(15,3,7,11) -45.1087 -DE/DX = 0.0 ! ! D34 D(15,3,7,12) 69.7465 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 57.256 -DE/DX = 0.0 ! ! D36 D(1,4,5,17) -57.6756 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -169.281 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -64.0008 -DE/DX = 0.0 ! ! D39 D(8,4,5,17) -178.9325 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 69.4621 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 179.2696 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) 64.338 -DE/DX = 0.0 ! ! D43 D(16,4,5,20) -47.2674 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -33.7068 -DE/DX = 0.0 ! ! D45 D(1,4,8,9) -158.3125 -DE/DX = 0.0 ! ! D46 D(1,4,8,10) 86.8343 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 68.0943 -DE/DX = 0.0 ! ! D48 D(5,4,8,9) -56.5113 -DE/DX = 0.0 ! ! D49 D(5,4,8,10) -171.3646 -DE/DX = 0.0 ! ! D50 D(16,4,8,7) 169.6674 -DE/DX = 0.0 ! ! D51 D(16,4,8,9) 45.0618 -DE/DX = 0.0 ! ! D52 D(16,4,8,10) -69.7914 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0161 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -110.0122 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 103.5973 -DE/DX = 0.0 ! ! D56 D(17,5,6,3) 110.0316 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) 0.0033 -DE/DX = 0.0 ! ! D58 D(17,5,6,21) -146.3872 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) -103.5129 -DE/DX = 0.0 ! ! D60 D(20,5,6,18) 146.4588 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0683 -DE/DX = 0.0 ! ! D62 D(4,5,17,19) 108.4049 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -5.5233 -DE/DX = 0.0 ! ! D64 D(20,5,17,19) -159.208 -DE/DX = 0.0 ! ! D65 D(3,6,18,19) -108.4105 -DE/DX = 0.0 ! ! D66 D(5,6,18,19) 5.5184 -DE/DX = 0.0 ! ! D67 D(21,6,18,19) 159.1537 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) -0.0063 -DE/DX = 0.0 ! ! D69 D(3,7,8,9) 124.9673 -DE/DX = 0.0 ! ! D70 D(3,7,8,10) -119.6527 -DE/DX = 0.0 ! ! D71 D(11,7,8,4) -124.9798 -DE/DX = 0.0 ! ! D72 D(11,7,8,9) -0.0062 -DE/DX = 0.0 ! ! D73 D(11,7,8,10) 115.3738 -DE/DX = 0.0 ! ! D74 D(12,7,8,4) 119.6402 -DE/DX = 0.0 ! ! D75 D(12,7,8,9) -115.3862 -DE/DX = 0.0 ! ! D76 D(12,7,8,10) -0.0062 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 8.7337 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 124.6334 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -108.2456 -DE/DX = 0.0 ! ! D80 D(6,18,19,17) -8.7317 -DE/DX = 0.0 ! ! D81 D(6,18,19,22) -124.6285 -DE/DX = 0.0 ! ! D82 D(6,18,19,23) 108.246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RPM6|ZDO|C9H12O2|WLT113|15-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||WL T_exercise 2_endo product_frozen_TS_opt||0,1|C,0.600355,-0.70457,1.452 222|C,0.599841,0.703398,1.452621|C,0.990024,1.356369,0.291265|C,0.9913 05,-1.356635,0.290708|C,-0.622255,-0.699037,-0.956151|C,-0.622554,0.70 0308,-0.955211|C,2.080875,0.771819,-0.573892|C,2.08156,-0.770692,-0.57 4285|H,2.01933,-1.156275,-1.608687|H,3.055264,-1.135877,-0.182475|H,2. 018411,1.157712,-1.608168|H,3.054169,1.137777,-0.181807|H,0.138525,-1. 250446,2.269638|H,0.137628,1.248495,2.270319|H,0.835533,2.429769,0.189 465|H,0.837164,-2.429984,0.188021|O,-1.748913,-1.164344,-0.244771|O,-1 .74954,1.164022,-0.243035|C,-2.404236,-0.000728,0.327851|H,-0.294204,- 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001017,-0.00934556,0.02419440,-0.00015275,0.25481172||0.00001143,-0.00 006708,-0.00009066,0.00001528,0.00006306,-0.00008708,0.00002797,-0.000 12766,0.00004554,0.00001174,0.00010180,0.00007953,-0.00001329,0.000007 00,0.00003743,-0.00002388,-0.00000258,0.00000215,-0.00004205,0.0000192 3,0.00003307,-0.00002741,0.00000285,-0.00000488,0.00000473,-0.00000103 ,0.00000335,-0.00000103,0.00001266,0.00000048,0.00000496,-0.00001028,0 .00000066,-0.00000771,-0.00000354,0.00000241,0.00000186,-0.00000473,-0 .00000256,-0.00000296,0.00000237,-0.00000691,0.00000422,-0.00002773,-0 .00001609,0.00000143,0.00001501,-0.00000504,0.00001084,0.00006368,-0.0 0001624,0.00000247,-0.00006361,0.00000931,0.00000350,0.00000664,0.0000 0050,0.00000857,0.00001656,0.00001119,0.00001121,-0.00000136,0.0000092 9,0.00000203,-0.00000139,-0.00000253,-0.00000393,0.00000012,-0.0000029 0|||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 17:26:45 2017.