Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89756 -0.55384 1.67528 C -0.99672 -1.17903 0.30324 C -2.29971 -0.66247 -0.37533 C -2.29971 0.89351 -0.37534 C -0.99672 1.41008 0.30322 C -0.89756 0.78491 1.67527 H -0.83187 -1.16222 2.57326 H -0.9779 -2.27228 0.33739 H -2.36 -1.05301 -1.39916 H -2.36001 1.28404 -1.39918 H -0.97791 2.50333 0.33736 H -0.83187 1.39331 2.57324 C 0.84135 0.7962 -0.85354 O 2.14439 0.97499 -0.30521 C 2.65887 -0.28836 0.06538 C 0.71657 -0.73316 -1.0981 H 3.72047 -0.33147 -0.20668 H 2.53923 -0.45146 1.14636 O 1.96068 -1.27666 -0.66528 H -3.16686 1.28526 0.16478 H -3.16686 -1.05422 0.16479 H 0.80077 1.36669 -1.78972 H 0.60999 -0.97154 -2.16362 Add virtual bond connecting atoms C13 and C5 Dist= 4.26D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.27D+00. The following ModRedundant input section has been read: B 2 16 F B 5 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 estimate D2E/DX2 ! ! R2 R(1,6) 1.3387 estimate D2E/DX2 ! ! R3 R(1,7) 1.0866 estimate D2E/DX2 ! ! R4 R(2,3) 1.5573 estimate D2E/DX2 ! ! R5 R(2,8) 1.0939 estimate D2E/DX2 ! ! R6 R(2,16) 2.2579 Frozen ! ! R7 R(3,4) 1.556 estimate D2E/DX2 ! ! R8 R(3,9) 1.0974 estimate D2E/DX2 ! ! R9 R(3,21) 1.0941 estimate D2E/DX2 ! ! R10 R(4,5) 1.5573 estimate D2E/DX2 ! ! R11 R(4,10) 1.0974 estimate D2E/DX2 ! ! R12 R(4,20) 1.0941 estimate D2E/DX2 ! ! R13 R(5,6) 1.511 estimate D2E/DX2 ! ! R14 R(5,11) 1.0939 estimate D2E/DX2 ! ! R15 R(5,13) 2.2569 Frozen ! ! R16 R(6,12) 1.0866 estimate D2E/DX2 ! ! R17 R(13,14) 1.425 estimate D2E/DX2 ! ! R18 R(13,16) 1.5538 estimate D2E/DX2 ! ! R19 R(13,22) 1.0971 estimate D2E/DX2 ! ! R20 R(14,15) 1.4135 estimate D2E/DX2 ! ! R21 R(15,17) 1.0968 estimate D2E/DX2 ! ! R22 R(15,18) 1.0997 estimate D2E/DX2 ! ! R23 R(15,19) 1.4135 estimate D2E/DX2 ! ! R24 R(16,19) 1.425 estimate D2E/DX2 ! ! R25 R(16,23) 1.0971 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4404 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5124 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.0472 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.2599 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.5825 estimate D2E/DX2 ! ! A6 A(1,2,16) 115.5983 estimate D2E/DX2 ! ! A7 A(3,2,8) 111.069 estimate D2E/DX2 ! ! A8 A(3,2,16) 107.3953 estimate D2E/DX2 ! ! A9 A(8,2,16) 101.7521 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.3728 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5384 estimate D2E/DX2 ! ! A12 A(2,3,21) 109.224 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.8462 estimate D2E/DX2 ! ! A14 A(4,3,21) 110.98 estimate D2E/DX2 ! ! A15 A(9,3,21) 106.8328 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.3727 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.8463 estimate D2E/DX2 ! ! A18 A(3,4,20) 110.98 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.5385 estimate D2E/DX2 ! ! A20 A(5,4,20) 109.2238 estimate D2E/DX2 ! ! A21 A(10,4,20) 106.8328 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.2597 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.0691 estimate D2E/DX2 ! ! A24 A(4,5,13) 111.5853 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.5824 estimate D2E/DX2 ! ! A26 A(6,5,13) 107.423 estimate D2E/DX2 ! ! A27 A(11,5,13) 105.8918 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.4404 estimate D2E/DX2 ! ! A29 A(1,6,12) 124.0472 estimate D2E/DX2 ! ! A30 A(5,6,12) 121.5124 estimate D2E/DX2 ! ! A31 A(5,13,14) 120.8898 estimate D2E/DX2 ! ! A32 A(5,13,16) 106.4389 estimate D2E/DX2 ! ! A33 A(5,13,22) 105.4155 estimate D2E/DX2 ! ! A34 A(14,13,16) 104.9215 estimate D2E/DX2 ! ! A35 A(14,13,22) 107.2744 estimate D2E/DX2 ! ! A36 A(16,13,22) 111.9964 estimate D2E/DX2 ! ! A37 A(13,14,15) 108.7576 estimate D2E/DX2 ! ! A38 A(14,15,17) 108.8076 estimate D2E/DX2 ! ! A39 A(14,15,18) 110.5275 estimate D2E/DX2 ! ! A40 A(14,15,19) 108.0349 estimate D2E/DX2 ! ! A41 A(17,15,18) 110.0783 estimate D2E/DX2 ! ! A42 A(17,15,19) 108.8075 estimate D2E/DX2 ! ! A43 A(18,15,19) 110.5276 estimate D2E/DX2 ! ! A44 A(2,16,13) 99.0689 estimate D2E/DX2 ! ! A45 A(2,16,19) 113.495 estimate D2E/DX2 ! ! A46 A(2,16,23) 119.0897 estimate D2E/DX2 ! ! A47 A(13,16,19) 104.9215 estimate D2E/DX2 ! ! A48 A(13,16,23) 111.9964 estimate D2E/DX2 ! ! A49 A(19,16,23) 107.2744 estimate D2E/DX2 ! ! A50 A(15,19,16) 108.7576 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.7488 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.0752 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 62.7253 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.3 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.8761 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -117.2259 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.9498 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.9498 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.7004 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 176.3719 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -66.9379 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 178.7877 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -59.5409 estimate D2E/DX2 ! ! D16 D(8,2,3,21) 57.1493 estimate D2E/DX2 ! ! D17 D(16,2,3,4) -70.7602 estimate D2E/DX2 ! ! D18 D(16,2,3,9) 50.9113 estimate D2E/DX2 ! ! D19 D(16,2,3,21) 167.6015 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -45.5612 estimate D2E/DX2 ! ! D21 D(1,2,16,19) 65.1535 estimate D2E/DX2 ! ! D22 D(1,2,16,23) -167.0844 estimate D2E/DX2 ! ! D23 D(3,2,16,13) 75.3811 estimate D2E/DX2 ! ! D24 D(3,2,16,19) -173.9043 estimate D2E/DX2 ! ! D25 D(3,2,16,23) -46.1421 estimate D2E/DX2 ! ! D26 D(8,2,16,13) -167.8775 estimate D2E/DX2 ! ! D27 D(8,2,16,19) -57.1629 estimate D2E/DX2 ! ! D28 D(8,2,16,23) 70.5993 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0002 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.8801 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -120.5727 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.8793 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0005 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 118.5477 estimate D2E/DX2 ! ! D35 D(21,3,4,5) 120.5735 estimate D2E/DX2 ! ! D36 D(21,3,4,10) -118.5467 estimate D2E/DX2 ! ! D37 D(21,3,4,20) 0.0005 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -54.7008 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -178.788 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 63.3084 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -176.3725 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 59.5404 estimate D2E/DX2 ! ! D43 D(10,4,5,13) -58.3632 estimate D2E/DX2 ! ! D44 D(20,4,5,6) 66.9374 estimate D2E/DX2 ! ! D45 D(20,4,5,11) -57.1498 estimate D2E/DX2 ! ! D46 D(20,4,5,13) -175.0533 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 57.749 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -122.2998 estimate D2E/DX2 ! ! D49 D(11,5,6,1) -179.0751 estimate D2E/DX2 ! ! D50 D(11,5,6,12) 0.8761 estimate D2E/DX2 ! ! D51 D(13,5,6,1) -62.8858 estimate D2E/DX2 ! ! D52 D(13,5,6,12) 117.0654 estimate D2E/DX2 ! ! D53 D(4,5,13,14) -169.8743 estimate D2E/DX2 ! ! D54 D(4,5,13,16) -50.5757 estimate D2E/DX2 ! ! D55 D(4,5,13,22) 68.5313 estimate D2E/DX2 ! ! D56 D(6,5,13,14) -51.364 estimate D2E/DX2 ! ! D57 D(6,5,13,16) 67.9346 estimate D2E/DX2 ! ! D58 D(6,5,13,22) -172.9584 estimate D2E/DX2 ! ! D59 D(11,5,13,14) 69.1546 estimate D2E/DX2 ! ! D60 D(11,5,13,16) -171.5469 estimate D2E/DX2 ! ! D61 D(11,5,13,22) -52.4398 estimate D2E/DX2 ! ! D62 D(5,13,14,15) 107.1837 estimate D2E/DX2 ! ! D63 D(16,13,14,15) -12.8625 estimate D2E/DX2 ! ! D64 D(22,13,14,15) -132.1241 estimate D2E/DX2 ! ! D65 D(5,13,16,2) -11.8319 estimate D2E/DX2 ! ! D66 D(5,13,16,19) -129.2409 estimate D2E/DX2 ! ! D67 D(5,13,16,23) 114.7137 estimate D2E/DX2 ! ! D68 D(14,13,16,2) 117.4085 estimate D2E/DX2 ! ! D69 D(14,13,16,19) -0.0005 estimate D2E/DX2 ! ! D70 D(14,13,16,23) -116.0459 estimate D2E/DX2 ! ! D71 D(22,13,16,2) -126.546 estimate D2E/DX2 ! ! D72 D(22,13,16,19) 116.045 estimate D2E/DX2 ! ! D73 D(22,13,16,23) -0.0005 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 139.4499 estimate D2E/DX2 ! ! D75 D(13,14,15,18) -99.5673 estimate D2E/DX2 ! ! D76 D(13,14,15,19) 21.4765 estimate D2E/DX2 ! ! D77 D(14,15,19,16) -21.4769 estimate D2E/DX2 ! ! D78 D(17,15,19,16) -139.4504 estimate D2E/DX2 ! ! D79 D(18,15,19,16) 99.5669 estimate D2E/DX2 ! ! D80 D(2,16,19,15) -94.217 estimate D2E/DX2 ! ! D81 D(13,16,19,15) 12.8633 estimate D2E/DX2 ! ! D82 D(23,16,19,15) 132.1249 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897557 -0.553839 1.675278 2 6 0 -0.996715 -1.179030 0.303239 3 6 0 -2.299709 -0.662471 -0.375332 4 6 0 -2.299713 0.893508 -0.375340 5 6 0 -0.996719 1.410080 0.303220 6 6 0 -0.897560 0.784910 1.675268 7 1 0 -0.831868 -1.162221 2.573256 8 1 0 -0.977900 -2.272278 0.337392 9 1 0 -2.359999 -1.053015 -1.399165 10 1 0 -2.360014 1.284043 -1.399176 11 1 0 -0.977906 2.503329 0.337358 12 1 0 -0.831873 1.393305 2.573237 13 6 0 0.841353 0.796201 -0.853537 14 8 0 2.144392 0.974993 -0.305210 15 6 0 2.658868 -0.288357 0.065382 16 6 0 0.716573 -0.733155 -1.098095 17 1 0 3.720471 -0.331467 -0.206683 18 1 0 2.539226 -0.451460 1.146363 19 8 0 1.960683 -1.276662 -0.665281 20 1 0 -3.166857 1.285255 0.164782 21 1 0 -3.166856 -1.054217 0.164786 22 1 0 0.800774 1.366685 -1.789718 23 1 0 0.609990 -0.971542 -2.163621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.486530 1.557268 0.000000 4 C 2.875046 2.540411 1.555979 0.000000 5 C 2.397781 2.589110 2.540410 1.557268 0.000000 6 C 1.338749 2.397781 2.875047 2.486528 1.511021 7 H 1.086650 2.276057 3.331438 3.882629 3.434672 8 H 2.179318 1.093943 2.201507 3.503909 3.682565 9 H 3.440947 2.184629 1.097449 2.200183 3.289906 10 H 3.868961 3.289913 2.200184 1.097449 2.184631 11 H 3.338078 3.682565 3.503909 2.201508 1.093944 12 H 2.145231 3.434672 3.882630 3.331435 2.276056 13 C 3.352809 2.935671 3.496095 3.178748 2.256866 14 O 3.938670 3.857017 4.736691 4.445406 3.228942 15 C 3.912851 3.770034 4.992161 5.116499 4.037892 16 C 3.213903 2.257853 3.102474 3.502341 3.080992 17 H 4.991734 4.819774 6.031631 6.145862 5.054193 18 H 3.478752 3.707168 5.076945 5.247842 4.084009 19 O 3.764337 3.113482 4.314191 4.790060 4.111302 20 H 3.288402 3.286546 2.199387 1.094137 2.178129 21 H 2.771585 2.178132 1.094137 2.199388 3.286551 22 H 4.310329 3.753945 3.966227 3.440549 2.759212 23 H 4.145398 2.951263 3.429264 3.891366 3.786680 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338078 2.500528 0.000000 9 H 3.868958 4.257610 2.532278 0.000000 10 H 3.440946 4.909140 4.192055 2.337058 0.000000 11 H 2.179317 4.296141 4.775607 4.192049 2.532278 12 H 1.086650 2.555526 4.296141 4.909137 4.257607 13 C 3.069007 4.286957 3.760793 3.737107 3.283971 14 O 3.634818 4.659547 4.550430 5.059555 4.645638 15 C 4.048681 4.386150 4.151627 5.283807 5.459537 16 C 3.549858 4.007567 2.701992 3.107773 3.691223 17 H 5.110210 5.398333 5.112480 6.238169 6.403453 18 H 3.690508 3.729006 4.042275 5.553736 5.787425 19 O 4.230580 4.277799 3.260656 4.388268 5.075848 20 H 2.771574 4.152476 4.180594 2.926509 1.759819 21 H 3.288411 3.356272 2.510975 1.759819 2.926505 22 H 3.902426 5.300607 4.574968 3.999746 3.185896 23 H 4.482734 4.955131 3.235487 3.067876 3.806962 11 12 13 14 15 11 H 0.000000 12 H 2.500527 0.000000 13 C 2.764457 3.859923 0.000000 14 O 3.535174 4.161562 1.424970 0.000000 15 C 4.592778 4.615474 2.307388 1.413534 0.000000 16 C 3.925127 4.516437 1.553805 2.363283 2.307386 17 H 5.514235 5.605946 3.159014 2.049529 1.096758 18 H 4.664277 4.099200 2.905001 2.073096 1.099744 19 O 4.891720 5.041339 2.363282 2.287652 1.413534 20 H 2.510975 3.356260 4.164361 5.341023 6.035330 21 H 4.180600 4.152487 4.530648 5.705081 5.876689 22 H 2.996684 4.658500 1.097056 2.040220 3.103719 23 H 4.566294 5.487194 2.212411 3.097916 3.103723 16 17 18 19 20 16 C 0.000000 17 H 3.159014 0.000000 18 H 2.904997 1.800130 0.000000 19 O 1.424969 2.049527 2.073096 0.000000 20 H 4.555203 7.084283 6.044755 5.791726 0.000000 21 H 4.096215 6.935101 5.821184 5.199053 2.339472 22 H 2.212411 3.730195 3.866321 3.097908 4.423663 23 H 1.097057 3.730201 3.866320 2.040219 4.977868 21 22 23 21 H 0.000000 22 H 5.042117 0.000000 23 H 4.437666 2.375607 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 1.143972 0.206344 1.605611 2 6 0 0.925978 1.194672 0.483616 3 6 0 2.123240 1.081558 -0.505755 4 6 0 2.271812 -0.396287 -0.969404 5 6 0 1.173195 -1.264424 -0.287889 6 6 0 1.271802 -1.065179 1.206690 7 1 0 1.188712 0.525848 2.643264 8 1 0 0.809546 2.220827 0.844397 9 1 0 1.954425 1.744902 -1.363584 10 1 0 2.177587 -0.474799 -2.059978 11 1 0 1.265537 -2.314971 -0.578640 12 1 0 1.432723 -1.901350 1.881767 13 6 0 -0.898065 -0.628245 -0.919240 14 8 0 -2.053207 -1.139490 -0.259836 15 6 0 -2.607989 -0.117074 0.543258 16 6 0 -0.967571 0.910218 -0.712819 17 1 0 -3.700853 -0.155164 0.459144 18 1 0 -2.305452 -0.244234 1.592896 19 8 0 -2.155545 1.125575 0.044065 20 1 0 3.257677 -0.791874 -0.707265 21 1 0 3.034297 1.430124 -0.010161 22 1 0 -0.978084 -0.904823 -1.977840 23 1 0 -1.084344 1.447328 -1.662246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384613 0.8524901 0.8108986 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 367.5428631419 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) = 0.100539048231 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0027 ********************************************************************** 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 -- -1.15938 -1.06940 -1.05903 -0.95313 -0.94947 Alpha occ. eigenvalues -- -0.91324 -0.84572 -0.78869 -0.76366 -0.75902 Alpha occ. eigenvalues -- -0.64775 -0.62729 -0.61652 -0.61460 -0.58155 Alpha occ. eigenvalues -- -0.55976 -0.53523 -0.51712 -0.50342 -0.49475 Alpha occ. eigenvalues -- -0.48424 -0.47901 -0.45739 -0.44503 -0.44245 Alpha occ. eigenvalues -- -0.41976 -0.40940 -0.38755 -0.31117 -0.30946 Alpha virt. eigenvalues -- -0.00295 -0.00229 0.05794 0.07443 0.09095 Alpha virt. eigenvalues -- 0.12625 0.13941 0.14076 0.14220 0.16044 Alpha virt. eigenvalues -- 0.16106 0.17060 0.17426 0.19146 0.19304 Alpha virt. eigenvalues -- 0.19674 0.20125 0.21091 0.21298 0.21394 Alpha virt. eigenvalues -- 0.21884 0.22687 0.22852 0.22972 0.23064 Alpha virt. eigenvalues -- 0.23454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.190448 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.033215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.279664 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271807 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067867 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159708 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.851659 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884947 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864942 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866795 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.884096 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855134 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 3.961257 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426950 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.802094 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.984861 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885473 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.431281 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859507 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859080 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861593 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.850067 Mulliken charges: 1 1 C -0.190448 2 C -0.033215 3 C -0.279664 4 C -0.271807 5 C -0.067867 6 C -0.159708 7 H 0.148341 8 H 0.115053 9 H 0.135058 10 H 0.133205 11 H 0.115904 12 H 0.144866 13 C 0.038743 14 O -0.426950 15 C 0.197906 16 C 0.015139 17 H 0.132446 18 H 0.114527 19 O -0.431281 20 H 0.140493 21 H 0.140920 22 H 0.138407 23 H 0.149933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042107 2 C 0.081838 3 C -0.003687 4 C 0.001891 5 C 0.048037 6 C -0.014842 13 C 0.177150 14 O -0.426950 15 C 0.444880 16 C 0.165072 19 O -0.431281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9892 Y= 0.1037 Z= -0.3096 Tot= 2.0158 N-N= 3.675428631419D+02 E-N=-6.596904878938D+02 KE=-3.698581615766D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013686030 -0.016455764 -0.033160064 2 6 0.002609659 -0.004232854 -0.002228922 3 6 0.034502764 0.010166777 -0.003353702 4 6 0.036500113 -0.010663442 -0.004424481 5 6 0.013241778 -0.008455001 0.013363226 6 6 0.009517113 0.017786735 -0.031210382 7 1 0.001841383 -0.001894060 -0.006248345 8 1 0.010827184 0.003579391 -0.007588397 9 1 -0.000363536 -0.000077832 -0.002570090 10 1 -0.000347029 -0.000020640 -0.002607504 11 1 0.012268258 -0.004488658 -0.008884090 12 1 0.001767049 0.001674149 -0.005627107 13 6 -0.038466941 -0.031050566 0.004396849 14 8 -0.030227721 0.022543526 -0.002105018 15 6 0.018745493 -0.005724831 0.024329016 16 6 -0.025504239 0.044427558 0.045184877 17 1 0.002018693 0.000901583 -0.005590878 18 1 -0.004762538 -0.000147340 0.002692093 19 8 -0.030376718 -0.014173533 -0.009790134 20 1 -0.002059339 0.001665944 0.003198404 21 1 -0.002351145 -0.001544068 0.003064551 22 1 -0.008707375 0.009126722 0.014831488 23 1 -0.014358934 -0.012943794 0.014328611 ------------------------------------------------------------------- Cartesian Forces: Max 0.045184877 RMS 0.016378093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079478616 RMS 0.012186022 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00375 0.00604 0.01203 0.01599 0.01696 Eigenvalues --- 0.01925 0.01965 0.02938 0.03109 0.03597 Eigenvalues --- 0.04335 0.04457 0.04710 0.04855 0.04923 Eigenvalues --- 0.05095 0.05357 0.05809 0.06073 0.06731 Eigenvalues --- 0.07082 0.07474 0.07740 0.07741 0.07785 Eigenvalues --- 0.08075 0.09355 0.10013 0.10250 0.10438 Eigenvalues --- 0.11846 0.12194 0.12906 0.16000 0.16000 Eigenvalues --- 0.17257 0.18801 0.20069 0.24112 0.25359 Eigenvalues --- 0.25473 0.27062 0.28325 0.30426 0.33710 Eigenvalues --- 0.33966 0.33966 0.34010 0.34010 0.34043 Eigenvalues --- 0.34339 0.34339 0.34361 0.34361 0.35203 Eigenvalues --- 0.35203 0.38211 0.38783 0.41944 0.42698 Eigenvalues --- 0.518351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.11664369D-02 EMin= 3.74711694D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.05706717 RMS(Int)= 0.00187466 Iteration 2 RMS(Cart)= 0.00216042 RMS(Int)= 0.00112393 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00112393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112393 Iteration 1 RMS(Cart)= 0.00006772 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001457 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 -0.03449 0.00000 -0.07751 -0.07689 2.77853 R2 2.52987 0.01650 0.00000 0.02219 0.02319 2.55305 R3 2.05347 -0.00399 0.00000 -0.00802 -0.00802 2.04545 R4 2.94281 -0.02646 0.00000 -0.06325 -0.06291 2.87990 R5 2.06725 -0.00363 0.00000 -0.00744 -0.00744 2.05981 R6 4.26672 -0.07948 0.00000 0.00000 0.00000 4.26672 R7 2.94037 -0.00622 0.00000 -0.01187 -0.01155 2.92883 R8 2.07388 0.00245 0.00000 0.00507 0.00507 2.07895 R9 2.06762 0.00393 0.00000 0.00807 0.00807 2.07569 R10 2.94281 -0.02405 0.00000 -0.06149 -0.06161 2.88120 R11 2.07388 0.00244 0.00000 0.00507 0.00507 2.07894 R12 2.06762 0.00381 0.00000 0.00782 0.00782 2.07544 R13 2.85542 -0.03497 0.00000 -0.07604 -0.07580 2.77961 R14 2.06725 -0.00455 0.00000 -0.00934 -0.00934 2.05791 R15 4.26486 -0.07835 0.00000 0.00000 0.00000 4.26486 R16 2.05347 -0.00361 0.00000 -0.00725 -0.00725 2.04623 R17 2.69280 -0.01705 0.00000 -0.03162 -0.03143 2.66138 R18 2.93627 -0.02526 0.00000 -0.08200 -0.08294 2.85333 R19 2.07314 -0.00759 0.00000 -0.01571 -0.01571 2.05742 R20 2.67119 0.01535 0.00000 0.03358 0.03331 2.70450 R21 2.07257 0.00331 0.00000 0.00684 0.00684 2.07941 R22 2.07821 0.00319 0.00000 0.00665 0.00665 2.08486 R23 2.67119 0.01520 0.00000 0.03303 0.03273 2.70393 R24 2.69280 -0.01507 0.00000 -0.02910 -0.02910 2.66370 R25 2.07314 -0.00971 0.00000 -0.02010 -0.02010 2.05303 A1 1.99736 0.00142 0.00000 0.02348 0.02324 2.02060 A2 2.12079 -0.00583 0.00000 -0.03137 -0.03125 2.08954 A3 2.16503 0.00441 0.00000 0.00790 0.00802 2.17305 A4 1.88949 0.01347 0.00000 0.05301 0.04763 1.93712 A5 1.96494 0.00276 0.00000 0.03603 0.03278 1.99771 A6 2.01757 -0.01202 0.00000 -0.06761 -0.06632 1.95126 A7 1.93852 0.00444 0.00000 0.04792 0.04536 1.98388 A8 1.87440 -0.01189 0.00000 -0.05984 -0.05855 1.81585 A9 1.77591 0.00197 0.00000 -0.01480 -0.01373 1.76218 A10 1.90891 0.00014 0.00000 0.01881 0.01877 1.92769 A11 1.91181 0.00094 0.00000 0.00151 0.00136 1.91316 A12 1.90632 -0.00118 0.00000 -0.01249 -0.01231 1.89401 A13 1.93463 -0.00021 0.00000 -0.00382 -0.00358 1.93105 A14 1.93697 -0.00008 0.00000 -0.00712 -0.00737 1.92960 A15 1.86458 0.00039 0.00000 0.00246 0.00243 1.86702 A16 1.90891 0.00425 0.00000 0.02602 0.02548 1.93439 A17 1.93463 -0.00116 0.00000 -0.00326 -0.00299 1.93165 A18 1.93697 -0.00142 0.00000 -0.01079 -0.01078 1.92618 A19 1.91181 -0.00056 0.00000 -0.00077 -0.00061 1.91120 A20 1.90631 -0.00236 0.00000 -0.01488 -0.01474 1.89157 A21 1.86458 0.00111 0.00000 0.00276 0.00262 1.86721 A22 1.88949 0.01156 0.00000 0.04854 0.04385 1.93333 A23 1.93852 0.00512 0.00000 0.04578 0.04271 1.98123 A24 1.94753 -0.01229 0.00000 -0.06418 -0.06247 1.88506 A25 1.96493 0.00331 0.00000 0.03766 0.03502 1.99995 A26 1.87489 -0.00826 0.00000 -0.04458 -0.04344 1.83144 A27 1.84816 -0.00064 0.00000 -0.02998 -0.02923 1.81893 A28 1.99736 -0.00086 0.00000 0.01982 0.01922 2.01658 A29 2.16503 0.00501 0.00000 0.00765 0.00795 2.17298 A30 2.12079 -0.00415 0.00000 -0.02748 -0.02718 2.09361 A31 2.10993 -0.01555 0.00000 -0.06605 -0.06608 2.04384 A32 1.85771 0.00341 0.00000 0.00632 0.00539 1.86310 A33 1.83985 -0.00589 0.00000 -0.04145 -0.04120 1.79864 A34 1.83123 0.00906 0.00000 0.02397 0.02387 1.85510 A35 1.87229 0.00439 0.00000 0.02811 0.02397 1.89627 A36 1.95471 0.00573 0.00000 0.05919 0.05889 2.01359 A37 1.89818 -0.00309 0.00000 -0.01207 -0.01196 1.88621 A38 1.89905 0.00124 0.00000 -0.00296 -0.00260 1.89645 A39 1.92907 0.00149 0.00000 -0.00141 -0.00197 1.92710 A40 1.88557 -0.01034 0.00000 -0.01955 -0.01967 1.86590 A41 1.92123 0.00454 0.00000 0.02686 0.02684 1.94807 A42 1.89905 0.00224 0.00000 -0.00002 0.00018 1.89923 A43 1.92907 0.00060 0.00000 -0.00377 -0.00418 1.92489 A44 1.72908 0.00902 0.00000 0.03256 0.03271 1.76179 A45 1.98086 -0.01384 0.00000 -0.05276 -0.05359 1.92727 A46 2.07851 -0.00824 0.00000 -0.06720 -0.06826 2.01025 A47 1.83123 0.00709 0.00000 0.02247 0.02307 1.85429 A48 1.95471 0.00177 0.00000 0.04609 0.04684 2.00154 A49 1.87229 0.00640 0.00000 0.03234 0.02774 1.90004 A50 1.89818 -0.00293 0.00000 -0.01391 -0.01414 1.88404 D1 -1.00791 0.01221 0.00000 0.08329 0.08490 -0.92301 D2 3.12545 -0.00487 0.00000 -0.03942 -0.03955 3.08590 D3 1.09476 -0.00106 0.00000 0.00073 0.00117 1.09594 D4 2.13454 0.01108 0.00000 0.08379 0.08500 2.21954 D5 -0.01529 -0.00600 0.00000 -0.03892 -0.03945 -0.05474 D6 -2.04598 -0.00219 0.00000 0.00123 0.00128 -2.04470 D7 0.00000 -0.00149 0.00000 -0.00509 -0.00492 -0.00492 D8 -3.14072 -0.00189 0.00000 -0.00111 -0.00140 3.14107 D9 3.14072 -0.00034 0.00000 -0.00563 -0.00505 3.13566 D10 0.00000 -0.00074 0.00000 -0.00165 -0.00154 -0.00154 D11 0.95470 -0.01058 0.00000 -0.07636 -0.07800 0.87670 D12 3.07827 -0.01015 0.00000 -0.06820 -0.06947 3.00880 D13 -1.16829 -0.00982 0.00000 -0.07153 -0.07280 -1.24109 D14 3.12043 0.00509 0.00000 0.03705 0.03778 -3.12497 D15 -1.03918 0.00552 0.00000 0.04521 0.04630 -0.99288 D16 0.99744 0.00585 0.00000 0.04188 0.04298 1.04042 D17 -1.23500 0.00324 0.00000 0.01100 0.01045 -1.22455 D18 0.88857 0.00367 0.00000 0.01916 0.01897 0.90754 D19 2.92520 0.00399 0.00000 0.01583 0.01565 2.94085 D20 -0.79519 -0.00271 0.00000 -0.00236 -0.00298 -0.79817 D21 1.13714 0.00548 0.00000 0.02269 0.02097 1.15811 D22 -2.91617 -0.00736 0.00000 -0.04938 -0.04818 -2.96435 D23 1.31565 -0.00211 0.00000 -0.02295 -0.02211 1.29354 D24 -3.03520 0.00608 0.00000 0.00211 0.00184 -3.03337 D25 -0.80533 -0.00676 0.00000 -0.06997 -0.06731 -0.87264 D26 -2.93002 -0.00090 0.00000 0.00052 0.00040 -2.92962 D27 -0.99768 0.00729 0.00000 0.02557 0.02434 -0.97334 D28 1.23219 -0.00555 0.00000 -0.04650 -0.04481 1.18738 D29 0.00000 0.00017 0.00000 0.00057 0.00031 0.00031 D30 2.10976 0.00152 0.00000 0.01454 0.01455 2.12430 D31 -2.10439 0.00124 0.00000 0.00896 0.00907 -2.09532 D32 -2.10974 -0.00096 0.00000 -0.01118 -0.01149 -2.12123 D33 0.00001 0.00039 0.00000 0.00279 0.00275 0.00276 D34 2.06905 0.00011 0.00000 -0.00279 -0.00272 2.06632 D35 2.10440 -0.00126 0.00000 -0.00722 -0.00755 2.09686 D36 -2.06903 0.00009 0.00000 0.00675 0.00669 -2.06234 D37 0.00001 -0.00019 0.00000 0.00117 0.00122 0.00123 D38 -0.95471 0.00962 0.00000 0.07430 0.07594 -0.87877 D39 -3.12044 -0.00586 0.00000 -0.03666 -0.03723 3.12552 D40 1.10494 -0.00046 0.00000 0.01252 0.01294 1.11788 D41 -3.07828 0.00872 0.00000 0.06233 0.06357 -3.01471 D42 1.03918 -0.00677 0.00000 -0.04863 -0.04960 0.98957 D43 -1.01863 -0.00136 0.00000 0.00055 0.00057 -1.01806 D44 1.16828 0.00905 0.00000 0.06797 0.06911 1.23739 D45 -0.99745 -0.00643 0.00000 -0.04300 -0.04406 -1.04151 D46 -3.05526 -0.00103 0.00000 0.00619 0.00611 -3.04914 D47 1.00791 -0.01250 0.00000 -0.07957 -0.08080 0.92711 D48 -2.13453 -0.01211 0.00000 -0.08341 -0.08413 -2.21866 D49 -3.12545 0.00444 0.00000 0.03831 0.03841 -3.08704 D50 0.01529 0.00483 0.00000 0.03447 0.03509 0.05038 D51 -1.09756 0.00039 0.00000 -0.00483 -0.00543 -1.10300 D52 2.04318 0.00078 0.00000 -0.00867 -0.00876 2.03442 D53 -2.96487 -0.00687 0.00000 -0.00574 -0.00513 -2.97000 D54 -0.88271 -0.00225 0.00000 -0.01260 -0.01234 -0.89505 D55 1.19610 0.00308 0.00000 0.03800 0.03718 1.23328 D56 -0.89647 -0.00495 0.00000 -0.01100 -0.01045 -0.90692 D57 1.18568 -0.00033 0.00000 -0.01786 -0.01766 1.16803 D58 -3.01869 0.00499 0.00000 0.03274 0.03187 -2.98683 D59 1.20698 -0.00569 0.00000 -0.00595 -0.00578 1.20119 D60 -2.99406 -0.00107 0.00000 -0.01281 -0.01299 -3.00705 D61 -0.91525 0.00426 0.00000 0.03779 0.03653 -0.87872 D62 1.87071 0.00261 0.00000 -0.00451 -0.00552 1.86519 D63 -0.22449 0.00056 0.00000 0.00997 0.01045 -0.21404 D64 -2.30600 -0.01273 0.00000 -0.08382 -0.08502 -2.39102 D65 -0.20651 -0.00026 0.00000 0.01059 0.01091 -0.19560 D66 -2.25568 0.00901 0.00000 0.04810 0.04862 -2.20706 D67 2.00213 -0.00357 0.00000 -0.02606 -0.02561 1.97652 D68 2.04917 -0.01144 0.00000 -0.05032 -0.05079 1.99837 D69 -0.00001 -0.00217 0.00000 -0.01282 -0.01308 -0.01309 D70 -2.02538 -0.01474 0.00000 -0.08698 -0.08731 -2.11269 D71 -2.20864 0.00185 0.00000 0.02616 0.02662 -2.18203 D72 2.02537 0.01112 0.00000 0.06367 0.06433 2.08970 D73 -0.00001 -0.00145 0.00000 -0.01049 -0.00990 -0.00990 D74 2.43386 -0.00471 0.00000 -0.02367 -0.02373 2.41013 D75 -1.73778 0.00261 0.00000 0.00675 0.00662 -1.73116 D76 0.37484 -0.00229 0.00000 -0.01111 -0.01179 0.36305 D77 -0.37484 0.00072 0.00000 0.00245 0.00343 -0.37141 D78 -2.43387 0.00378 0.00000 0.01690 0.01720 -2.41667 D79 1.73777 -0.00363 0.00000 -0.01394 -0.01356 1.72421 D80 -1.64440 -0.00557 0.00000 -0.01718 -0.01645 -1.66084 D81 0.22451 0.00304 0.00000 0.01108 0.01063 0.23513 D82 2.30601 0.01173 0.00000 0.09105 0.09326 2.39928 Item Value Threshold Converged? Maximum Force 0.034237 0.000450 NO RMS Force 0.008310 0.000300 NO Maximum Displacement 0.239138 0.001800 NO RMS Displacement 0.057224 0.001200 NO Predicted change in Energy=-3.034104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833456 -0.568157 1.632134 2 6 0 -1.014404 -1.203315 0.318469 3 6 0 -2.255171 -0.663438 -0.382631 4 6 0 -2.247736 0.886409 -0.379325 5 6 0 -1.004168 1.421179 0.322225 6 6 0 -0.831303 0.782853 1.636085 7 1 0 -0.712332 -1.184115 2.513909 8 1 0 -0.958120 -2.291783 0.331831 9 1 0 -2.294707 -1.048865 -1.412277 10 1 0 -2.286379 1.277215 -1.406975 11 1 0 -0.946614 2.508575 0.335650 12 1 0 -0.709532 1.393429 2.522007 13 6 0 0.800097 0.785366 -0.875194 14 8 0 2.064193 0.993082 -0.290099 15 6 0 2.579138 -0.278518 0.117433 16 6 0 0.674311 -0.703256 -1.094360 17 1 0 3.648404 -0.323725 -0.138409 18 1 0 2.412680 -0.433036 1.197064 19 8 0 1.881076 -1.272127 -0.639402 20 1 0 -3.133166 1.271694 0.143910 21 1 0 -3.143901 -1.045995 0.137279 22 1 0 0.727338 1.396866 -1.773043 23 1 0 0.514834 -0.997740 -2.127874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470334 0.000000 3 C 2.467717 1.523979 0.000000 4 C 2.856907 2.524871 1.549868 0.000000 5 C 2.387983 2.624517 2.531296 1.524667 0.000000 6 C 1.351018 2.390503 2.862581 2.465539 1.470908 7 H 1.082406 2.216207 3.322860 3.874963 3.417046 8 H 2.162686 1.090004 2.200978 3.502821 3.713260 9 H 3.410978 2.158359 1.100131 2.194192 3.282545 10 H 3.840907 3.278431 2.194627 1.100130 2.157526 11 H 3.340652 3.712549 3.505697 2.198983 1.089000 12 H 2.157558 3.419300 3.880287 3.322781 2.219600 13 C 3.284389 2.944842 3.417063 3.089560 2.256866 14 O 3.811669 3.830441 4.627044 4.314171 3.158014 15 C 3.744864 3.716074 4.875323 4.990244 3.971271 16 C 3.118554 2.257853 3.014964 3.402450 3.055688 17 H 4.825105 4.766990 5.918383 6.023863 4.990321 18 H 3.277948 3.620795 4.933290 5.093664 3.984760 19 O 3.608896 3.050582 4.188672 4.666262 4.062420 20 H 3.299776 3.262712 2.189259 1.098274 2.141675 21 H 2.793041 2.142974 1.098406 2.191844 3.271026 22 H 4.229967 3.764177 3.882455 3.324767 2.718244 23 H 4.017473 2.892304 3.290982 3.773491 3.763180 6 7 8 9 10 6 C 0.000000 7 H 2.157243 0.000000 8 H 3.342237 2.459431 0.000000 9 H 3.845679 4.235225 2.524524 0.000000 10 H 3.409083 4.889693 4.186343 2.326101 0.000000 11 H 2.163918 4.293677 4.800373 4.186642 2.519515 12 H 1.082816 2.577559 4.294119 4.894504 4.235192 13 C 2.994661 4.201466 3.743939 3.637399 3.170338 14 O 3.484003 4.506855 4.506830 4.942554 4.500625 15 C 3.881227 4.170968 4.075708 5.166025 5.330796 16 C 3.454088 3.895332 2.687429 3.005925 3.575707 17 H 4.943797 5.176010 5.031347 6.121204 6.276458 18 H 3.492070 3.473313 3.945359 5.417323 5.638008 19 O 4.093628 4.083733 3.169231 4.252569 4.945300 20 H 2.786417 4.184295 4.179055 2.917143 1.767009 21 H 3.307449 3.402936 2.523385 1.766992 2.918453 22 H 3.798490 5.206925 4.569178 3.904421 3.038225 23 H 4.376070 4.804875 3.145520 2.899692 3.679934 11 12 13 14 15 11 H 0.000000 12 H 2.465749 0.000000 13 C 2.736164 3.766921 0.000000 14 O 3.428300 3.970109 1.408340 0.000000 15 C 4.499604 4.403718 2.298292 1.431160 0.000000 16 C 3.871457 4.403319 1.509917 2.335845 2.297218 17 H 5.418565 5.386840 3.144167 2.065603 1.100377 18 H 4.547523 3.852228 2.894681 2.089715 1.103262 19 O 4.820816 4.879646 2.336106 2.299287 1.430856 20 H 2.519453 3.397671 4.092144 5.222885 5.918976 21 H 4.183586 4.190928 4.464763 5.609344 5.774304 22 H 2.912833 4.529025 1.088742 2.036995 3.132088 23 H 4.527585 5.370118 2.197738 3.121107 3.133694 16 17 18 19 20 16 C 0.000000 17 H 3.146922 0.000000 18 H 2.888870 1.822759 0.000000 19 O 1.409569 2.067344 2.087889 0.000000 20 H 4.464372 6.972428 5.896748 5.676902 0.000000 21 H 4.026555 6.836160 5.689855 5.089672 2.317723 22 H 2.207698 3.763654 3.874333 3.120862 4.312060 23 H 1.086419 3.772470 3.869874 2.038984 4.859963 21 22 23 21 H 0.000000 22 H 4.960180 0.000000 23 H 4.303439 2.430062 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 1.040971 0.285156 1.581967 2 6 0 0.932748 1.231933 0.462242 3 6 0 2.079407 1.044427 -0.523926 4 6 0 2.218019 -0.448710 -0.915615 5 6 0 1.169466 -1.295778 -0.203138 6 6 0 1.166229 -1.016096 1.240932 7 1 0 1.016201 0.652656 2.599775 8 1 0 0.777787 2.268636 0.761143 9 1 0 1.904817 1.664673 -1.415610 10 1 0 2.115688 -0.575996 -2.003554 11 1 0 1.217308 -2.353011 -0.459829 12 1 0 1.256555 -1.829913 1.949475 13 6 0 -0.865517 -0.641205 -0.926891 14 8 0 -1.984914 -1.148699 -0.239269 15 6 0 -2.538971 -0.090502 0.549057 16 6 0 -0.919486 0.860003 -0.774204 17 1 0 -3.635771 -0.129236 0.469308 18 1 0 -2.204412 -0.175502 1.596927 19 8 0 -2.077885 1.138301 -0.020847 20 1 0 3.212461 -0.825172 -0.640717 21 1 0 3.004508 1.408060 -0.056534 22 1 0 -0.891359 -1.007067 -1.951994 23 1 0 -0.968599 1.409683 -1.710016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9379729 0.8989435 0.8504117 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 370.8698657066 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.021437 0.007090 0.002546 Ang= 2.60 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) = 0.654427386055E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009237529 -0.011350376 -0.020521709 2 6 0.014443294 -0.003560795 -0.006308741 3 6 0.020006211 0.006802557 -0.008029394 4 6 0.021241246 -0.006681827 -0.009342930 5 6 0.022043641 -0.006112459 0.006293070 6 6 0.006552973 0.011921997 -0.019637578 7 1 0.003555522 -0.000374526 -0.001233794 8 1 0.008231135 0.001561149 -0.007257057 9 1 -0.001460617 -0.000061246 -0.002602427 10 1 -0.001419567 -0.000146261 -0.002694786 11 1 0.009308732 -0.001915469 -0.007935075 12 1 0.003628881 0.000240313 -0.001093933 13 6 -0.036683516 -0.021346698 0.004800908 14 8 -0.015963091 0.012725647 0.003927409 15 6 0.012786228 -0.004092335 0.016287373 16 6 -0.026824768 0.033491341 0.036297643 17 1 -0.001175850 0.000700266 -0.003934093 18 1 -0.003848340 0.000563803 -0.000973280 19 8 -0.014944398 -0.009221834 -0.000850982 20 1 -0.003343308 0.001452530 0.001571552 21 1 -0.003419541 -0.001106736 0.001448251 22 1 -0.008641551 0.008886196 0.011551826 23 1 -0.013310844 -0.012375238 0.010237749 ------------------------------------------------------------------- Cartesian Forces: Max 0.036683516 RMS 0.012279107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067257170 RMS 0.009278275 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.51D-02 DEPred=-3.03D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 5.0454D-01 1.3890D+00 Trust test= 1.16D+00 RLast= 4.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10927177 RMS(Int)= 0.00840770 Iteration 2 RMS(Cart)= 0.00771698 RMS(Int)= 0.00625172 Iteration 3 RMS(Cart)= 0.00004984 RMS(Int)= 0.00625157 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00625157 Iteration 1 RMS(Cart)= 0.00038873 RMS(Int)= 0.00007862 Iteration 2 RMS(Cart)= 0.00004837 RMS(Int)= 0.00008510 Iteration 3 RMS(Cart)= 0.00001272 RMS(Int)= 0.00008872 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00008980 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00009009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77853 -0.01715 -0.15378 0.00000 -0.15033 2.62820 R2 2.55305 0.01172 0.04637 0.00000 0.05132 2.60438 R3 2.04545 -0.00039 -0.01604 0.00000 -0.01604 2.02941 R4 2.87990 -0.00766 -0.12582 0.00000 -0.12393 2.75597 R5 2.05981 -0.00122 -0.01489 0.00000 -0.01489 2.04492 R6 4.26672 -0.06726 0.00000 0.00000 0.00000 4.26673 R7 2.92883 -0.00101 -0.02309 0.00000 -0.02134 2.90749 R8 2.07895 0.00251 0.01014 0.00000 0.01014 2.08908 R9 2.07569 0.00384 0.01613 0.00000 0.01613 2.09182 R10 2.88120 -0.00589 -0.12321 0.00000 -0.12371 2.75750 R11 2.07894 0.00252 0.01013 0.00000 0.01013 2.08908 R12 2.07544 0.00395 0.01564 0.00000 0.01564 2.09107 R13 2.77961 -0.01823 -0.15161 0.00000 -0.15043 2.62918 R14 2.05791 -0.00152 -0.01868 0.00000 -0.01868 2.03923 R15 4.26486 -0.06597 0.00000 0.00000 0.00000 4.26486 R16 2.04623 -0.00035 -0.01449 0.00000 -0.01449 2.03173 R17 2.66138 -0.00629 -0.06285 0.00000 -0.06133 2.60005 R18 2.85333 -0.01820 -0.16587 0.00000 -0.16951 2.68382 R19 2.05742 -0.00396 -0.03142 0.00000 -0.03142 2.02600 R20 2.70450 0.00757 0.06662 0.00000 0.06437 2.76887 R21 2.07941 -0.00026 0.01368 0.00000 0.01368 2.09309 R22 2.08486 -0.00045 0.01330 0.00000 0.01330 2.09816 R23 2.70393 0.00711 0.06547 0.00000 0.06311 2.76704 R24 2.66370 -0.00477 -0.05821 0.00000 -0.05786 2.60583 R25 2.05303 -0.00443 -0.04021 0.00000 -0.04021 2.01283 A1 2.02060 0.00063 0.04648 0.00000 0.04521 2.06581 A2 2.08954 -0.00106 -0.06251 0.00000 -0.06187 2.02766 A3 2.17305 0.00043 0.01603 0.00000 0.01667 2.18971 A4 1.93712 0.01085 0.09527 0.00000 0.06388 2.00100 A5 1.99771 0.00114 0.06555 0.00000 0.04811 2.04582 A6 1.95126 -0.00970 -0.13263 0.00000 -0.12510 1.82616 A7 1.98388 0.00224 0.09072 0.00000 0.07653 2.06041 A8 1.81585 -0.00954 -0.11710 0.00000 -0.10924 1.70661 A9 1.76218 0.00210 -0.02746 0.00000 -0.02256 1.73962 A10 1.92769 -0.00099 0.03755 0.00000 0.03728 1.96497 A11 1.91316 0.00155 0.00272 0.00000 0.00181 1.91497 A12 1.89401 0.00028 -0.02463 0.00000 -0.02357 1.87044 A13 1.93105 -0.00021 -0.00717 0.00000 -0.00624 1.92481 A14 1.92960 -0.00016 -0.01474 0.00000 -0.01570 1.91390 A15 1.86702 -0.00042 0.00486 0.00000 0.00468 1.87170 A16 1.93439 0.00167 0.05095 0.00000 0.04802 1.98241 A17 1.93165 -0.00089 -0.00597 0.00000 -0.00504 1.92661 A18 1.92618 -0.00097 -0.02157 0.00000 -0.02103 1.90515 A19 1.91120 0.00064 -0.00121 0.00000 -0.00030 1.91091 A20 1.89157 -0.00054 -0.02948 0.00000 -0.02878 1.86279 A21 1.86721 0.00003 0.00525 0.00000 0.00452 1.87173 A22 1.93333 0.00973 0.08769 0.00000 0.06073 1.99406 A23 1.98123 0.00238 0.08542 0.00000 0.06811 2.04934 A24 1.88506 -0.00961 -0.12494 0.00000 -0.11533 1.76973 A25 1.99995 0.00178 0.07004 0.00000 0.05578 2.05573 A26 1.83144 -0.00704 -0.08688 0.00000 -0.08096 1.75048 A27 1.81893 0.00011 -0.05845 0.00000 -0.05418 1.76475 A28 2.01658 -0.00077 0.03844 0.00000 0.03511 2.05169 A29 2.17298 0.00095 0.01590 0.00000 0.01757 2.19055 A30 2.09361 -0.00018 -0.05436 0.00000 -0.05270 2.04091 A31 2.04384 -0.01143 -0.13217 0.00000 -0.13166 1.91218 A32 1.86310 0.00352 0.01079 0.00000 0.00601 1.86911 A33 1.79864 -0.00653 -0.08240 0.00000 -0.07989 1.71875 A34 1.85510 0.00517 0.04774 0.00000 0.04574 1.90083 A35 1.89627 0.00322 0.04795 0.00000 0.02254 1.91881 A36 2.01359 0.00565 0.11777 0.00000 0.11473 2.12832 A37 1.88621 -0.00167 -0.02393 0.00000 -0.02195 1.86426 A38 1.89645 0.00067 -0.00520 0.00000 -0.00326 1.89319 A39 1.92710 -0.00009 -0.00394 0.00000 -0.00666 1.92044 A40 1.86590 -0.00568 -0.03933 0.00000 -0.04105 1.82485 A41 1.94807 0.00397 0.05367 0.00000 0.05349 2.00155 A42 1.89923 0.00112 0.00036 0.00000 0.00128 1.90051 A43 1.92489 -0.00037 -0.00835 0.00000 -0.01007 1.91482 A44 1.76179 0.00804 0.06542 0.00000 0.06550 1.82729 A45 1.92727 -0.01103 -0.10719 0.00000 -0.11099 1.81628 A46 2.01025 -0.00866 -0.13651 0.00000 -0.14099 1.86926 A47 1.85429 0.00419 0.04614 0.00000 0.04928 1.90357 A48 2.00154 0.00302 0.09367 0.00000 0.09613 2.09768 A49 1.90004 0.00478 0.05549 0.00000 0.02623 1.92627 A50 1.88404 -0.00181 -0.02828 0.00000 -0.02860 1.85543 D1 -0.92301 0.00947 0.16979 0.00000 0.17595 -0.74706 D2 3.08590 -0.00471 -0.07911 0.00000 -0.07825 3.00765 D3 1.09594 -0.00155 0.00235 0.00000 0.00510 1.10103 D4 2.21954 0.00994 0.17001 0.00000 0.17435 2.39389 D5 -0.05474 -0.00424 -0.07890 0.00000 -0.07985 -0.13459 D6 -2.04470 -0.00109 0.00256 0.00000 0.00349 -2.04120 D7 -0.00492 -0.00087 -0.00984 0.00000 -0.00871 -0.01363 D8 3.14107 0.00000 -0.00281 0.00000 -0.00400 3.13707 D9 3.13566 -0.00136 -0.01011 0.00000 -0.00699 3.12867 D10 -0.00154 -0.00049 -0.00307 0.00000 -0.00228 -0.00382 D11 0.87670 -0.00882 -0.15600 0.00000 -0.16255 0.71416 D12 3.00880 -0.00870 -0.13895 0.00000 -0.14395 2.86485 D13 -1.24109 -0.00819 -0.14560 0.00000 -0.15056 -1.39164 D14 -3.12497 0.00462 0.07556 0.00000 0.07902 -3.04596 D15 -0.99288 0.00474 0.09261 0.00000 0.09762 -0.89526 D16 1.04042 0.00525 0.08596 0.00000 0.09101 1.13143 D17 -1.22455 0.00277 0.02090 0.00000 0.01758 -1.20697 D18 0.90754 0.00288 0.03794 0.00000 0.03618 0.94372 D19 2.94085 0.00340 0.03130 0.00000 0.02957 2.97041 D20 -0.79817 -0.00243 -0.00596 0.00000 -0.00938 -0.80755 D21 1.15811 0.00219 0.04193 0.00000 0.03182 1.18993 D22 -2.96435 -0.00699 -0.09636 0.00000 -0.08858 -3.05294 D23 1.29354 -0.00025 -0.04422 0.00000 -0.04019 1.25335 D24 -3.03337 0.00436 0.00367 0.00000 0.00101 -3.03235 D25 -0.87264 -0.00482 -0.13462 0.00000 -0.11939 -0.99203 D26 -2.92962 -0.00036 0.00079 0.00000 -0.00028 -2.92990 D27 -0.97334 0.00425 0.04868 0.00000 0.04093 -0.93241 D28 1.18738 -0.00493 -0.08961 0.00000 -0.07948 1.10790 D29 0.00031 0.00008 0.00062 0.00000 -0.00092 -0.00061 D30 2.12430 0.00142 0.02910 0.00000 0.02891 2.15321 D31 -2.09532 0.00030 0.01814 0.00000 0.01849 -2.07682 D32 -2.12123 -0.00107 -0.02298 0.00000 -0.02457 -2.14580 D33 0.00276 0.00027 0.00551 0.00000 0.00526 0.00802 D34 2.06632 -0.00085 -0.00545 0.00000 -0.00515 2.06117 D35 2.09686 -0.00032 -0.01510 0.00000 -0.01679 2.08006 D36 -2.06234 0.00102 0.01339 0.00000 0.01304 -2.04930 D37 0.00123 -0.00010 0.00243 0.00000 0.00262 0.00385 D38 -0.87877 0.00814 0.15188 0.00000 0.15853 -0.72024 D39 3.12552 -0.00514 -0.07446 0.00000 -0.07697 3.04855 D40 1.11788 -0.00054 0.02589 0.00000 0.02771 1.14560 D41 -3.01471 0.00772 0.12714 0.00000 0.13209 -2.88262 D42 0.98957 -0.00556 -0.09920 0.00000 -0.10341 0.88617 D43 -1.01806 -0.00096 0.00114 0.00000 0.00127 -1.01679 D44 1.23739 0.00763 0.13822 0.00000 0.14269 1.38007 D45 -1.04151 -0.00565 -0.08812 0.00000 -0.09281 -1.13432 D46 -3.04914 -0.00105 0.01223 0.00000 0.01187 -3.03727 D47 0.92711 -0.00966 -0.16160 0.00000 -0.16632 0.76079 D48 -2.21866 -0.01048 -0.16825 0.00000 -0.17045 -2.38911 D49 -3.08704 0.00416 0.07683 0.00000 0.07661 -3.01043 D50 0.05038 0.00334 0.07018 0.00000 0.07248 0.12285 D51 -1.10300 0.00082 -0.01087 0.00000 -0.01394 -1.11693 D52 2.03442 0.00000 -0.01752 0.00000 -0.01807 2.01635 D53 -2.97000 -0.00530 -0.01027 0.00000 -0.00685 -2.97685 D54 -0.89505 -0.00317 -0.02468 0.00000 -0.02276 -0.91782 D55 1.23328 0.00164 0.07436 0.00000 0.07007 1.30335 D56 -0.90692 -0.00226 -0.02090 0.00000 -0.01834 -0.92526 D57 1.16803 -0.00013 -0.03531 0.00000 -0.03426 1.13377 D58 -2.98683 0.00468 0.06373 0.00000 0.05858 -2.92825 D59 1.20119 -0.00340 -0.01156 0.00000 -0.01055 1.19065 D60 -3.00705 -0.00127 -0.02598 0.00000 -0.02646 -3.03351 D61 -0.87872 0.00354 0.07306 0.00000 0.06637 -0.81235 D62 1.86519 0.00241 -0.01104 0.00000 -0.01694 1.84825 D63 -0.21404 0.00111 0.02091 0.00000 0.02315 -0.19089 D64 -2.39102 -0.01079 -0.17003 0.00000 -0.17333 -2.56435 D65 -0.19560 -0.00040 0.02181 0.00000 0.02356 -0.17204 D66 -2.20706 0.00693 0.09723 0.00000 0.09974 -2.10732 D67 1.97652 -0.00384 -0.05122 0.00000 -0.04924 1.92728 D68 1.99837 -0.00900 -0.10159 0.00000 -0.10399 1.89438 D69 -0.01309 -0.00168 -0.02617 0.00000 -0.02781 -0.04091 D70 -2.11269 -0.01245 -0.17462 0.00000 -0.17679 -2.28949 D71 -2.18203 0.00231 0.05324 0.00000 0.05644 -2.12559 D72 2.08970 0.00963 0.12866 0.00000 0.13262 2.22231 D73 -0.00990 -0.00114 -0.01979 0.00000 -0.01636 -0.02627 D74 2.41013 -0.00349 -0.04746 0.00000 -0.04772 2.36241 D75 -1.73116 0.00183 0.01324 0.00000 0.01273 -1.71843 D76 0.36305 -0.00210 -0.02358 0.00000 -0.02638 0.33667 D77 -0.37141 0.00109 0.00687 0.00000 0.01153 -0.35988 D78 -2.41667 0.00279 0.03440 0.00000 0.03613 -2.38054 D79 1.72421 -0.00265 -0.02712 0.00000 -0.02515 1.69906 D80 -1.66084 -0.00497 -0.03290 0.00000 -0.02728 -1.68813 D81 0.23513 0.00158 0.02125 0.00000 0.01934 0.25448 D82 2.39928 0.01055 0.18653 0.00000 0.19555 2.59482 Item Value Threshold Converged? Maximum Force 0.021544 0.000450 NO RMS Force 0.005396 0.000300 NO Maximum Displacement 0.481353 0.001800 NO RMS Displacement 0.110371 0.001200 NO Predicted change in Energy=-3.274119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721832 -0.598632 1.532716 2 6 0 -1.039843 -1.245770 0.343448 3 6 0 -2.162902 -0.665100 -0.383517 4 6 0 -2.141185 0.873292 -0.373665 5 6 0 -1.010175 1.436538 0.356300 6 6 0 -0.713677 0.779453 1.546279 7 1 0 -0.501621 -1.231275 2.372102 8 1 0 -0.917495 -2.320626 0.316827 9 1 0 -2.169185 -1.041637 -1.422892 10 1 0 -2.144935 1.265114 -1.407384 11 1 0 -0.884714 2.507974 0.328533 12 1 0 -0.489192 1.394254 2.399256 13 6 0 0.724762 0.762209 -0.919911 14 8 0 1.906812 1.026727 -0.267337 15 6 0 2.419857 -0.257268 0.217446 16 6 0 0.597025 -0.642019 -1.089749 17 1 0 3.504063 -0.307879 -0.003336 18 1 0 2.157959 -0.391747 1.288000 19 8 0 1.724087 -1.260452 -0.590983 20 1 0 -3.057644 1.246226 0.121785 21 1 0 -3.089123 -1.027565 0.102343 22 1 0 0.596335 1.446224 -1.735420 23 1 0 0.343707 -1.045444 -2.042434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390783 0.000000 3 C 2.398552 1.458396 0.000000 4 C 2.795606 2.493517 1.538577 0.000000 5 C 2.368336 2.682503 2.508584 1.459205 0.000000 6 C 1.378176 2.377965 2.812668 2.394320 1.391302 7 H 1.073917 2.098888 3.267085 3.828395 3.382205 8 H 2.117058 1.082125 2.186844 3.489314 3.758514 9 H 3.320648 2.106429 1.105496 2.183716 3.263462 10 H 3.760712 3.254409 2.185030 1.105492 2.104197 11 H 3.335804 3.756978 3.494164 2.178070 1.079114 12 H 2.185545 3.391060 3.845266 3.269491 2.108763 13 C 3.155931 2.956667 3.265507 2.919654 2.256866 14 O 3.576556 3.770951 4.408894 4.052299 3.010927 15 C 3.422963 3.600353 4.639954 4.736105 3.827974 16 C 2.935743 2.257854 2.848946 3.210410 2.999091 17 H 4.505794 4.652632 5.690927 5.779372 4.852904 18 H 2.897565 3.442015 4.640963 4.779550 3.774622 19 O 3.306149 2.917650 3.937788 4.420454 3.955666 20 H 3.293971 3.214141 2.170037 1.106548 2.069624 21 H 2.798932 2.074920 1.106944 2.176793 3.233933 22 H 4.074275 3.774334 3.728099 3.110730 2.637473 23 H 3.757221 2.765280 3.029811 3.555422 3.707716 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.341195 2.363005 0.000000 9 H 3.775030 4.149544 2.495830 0.000000 10 H 3.317904 4.818397 4.163778 2.306931 0.000000 11 H 2.121307 4.278425 4.828726 4.161382 2.479166 12 H 1.075148 2.625698 4.280220 4.833711 4.153152 13 C 2.855083 4.039225 3.705455 3.446996 2.953930 14 O 3.196453 4.226791 4.418453 4.714572 4.215825 15 C 3.558037 3.758493 3.924952 4.936118 5.078882 16 C 3.269123 3.679492 2.662696 2.814710 3.355054 17 H 4.623087 4.747723 4.868658 5.894004 6.029663 18 H 3.112027 2.992232 3.757947 5.147375 5.340897 19 O 3.830378 3.706008 2.987648 3.987169 4.691942 20 H 2.782308 4.211317 4.164219 2.899950 1.780942 21 H 3.315571 3.447966 2.536529 1.781243 2.902955 22 H 3.595868 5.024564 4.548908 3.732992 2.766761 23 H 4.162592 4.498582 2.963585 2.588141 3.454751 11 12 13 14 15 11 H 0.000000 12 H 2.384262 0.000000 13 C 2.682671 3.590269 0.000000 14 O 3.215863 3.603697 1.375886 0.000000 15 C 4.310348 3.993794 2.281723 1.465221 0.000000 16 C 3.758927 4.183232 1.420217 2.275218 2.275854 17 H 5.224992 4.961431 3.116041 2.098114 1.107614 18 H 4.311244 3.381139 2.874115 2.119957 1.110297 19 O 4.674654 4.570295 2.279912 2.317180 1.464252 20 H 2.521185 3.435947 3.952974 4.984518 5.680904 21 H 4.172603 4.230917 4.335206 5.414438 5.563764 22 H 2.753311 4.275116 1.072113 2.012112 3.168723 23 H 4.444917 5.135607 2.161682 3.144544 3.168388 16 17 18 19 20 16 C 0.000000 17 H 3.121349 0.000000 18 H 2.855318 1.867238 0.000000 19 O 1.378948 2.102627 2.115058 0.000000 20 H 4.288343 6.744398 5.589770 5.445771 0.000000 21 H 3.893252 6.633191 5.416818 4.868463 2.274092 22 H 2.185784 3.812070 3.867542 3.147643 4.103751 23 H 1.065143 3.832724 3.848456 2.014544 4.637325 21 22 23 21 H 0.000000 22 H 4.804124 0.000000 23 H 4.047803 2.523190 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 0.854291 0.440818 1.503271 2 6 0 0.938229 1.298555 0.411704 3 6 0 1.991418 0.968532 -0.541604 4 6 0 2.108036 -0.544917 -0.792783 5 6 0 1.149016 -1.338667 -0.031520 6 6 0 0.970578 -0.914410 1.281449 7 1 0 0.702499 0.904816 2.459808 8 1 0 0.718368 2.343757 0.585511 9 1 0 1.813854 1.502385 -1.493230 10 1 0 1.997018 -0.766155 -1.870207 11 1 0 1.116493 -2.399582 -0.226171 12 1 0 0.927301 -1.677025 2.038078 13 6 0 -0.805204 -0.669496 -0.940738 14 8 0 -1.852241 -1.163636 -0.197365 15 6 0 -2.401739 -0.037339 0.561831 16 6 0 -0.828566 0.749330 -0.882395 17 1 0 -3.506643 -0.073815 0.493523 18 1 0 -2.000750 -0.044784 1.597163 19 8 0 -1.922056 1.151901 -0.145026 20 1 0 3.115970 -0.886670 -0.489925 21 1 0 2.942288 1.350954 -0.123364 22 1 0 -0.735849 -1.197896 -1.871012 23 1 0 -0.752527 1.323461 -1.776331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560623 1.0032662 0.9347233 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 378.2794831732 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999012 0.041815 0.014251 0.004817 Ang= 5.09 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) = 0.320633130482E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006310879 -0.017707219 0.008325537 2 6 0.020843732 -0.016708207 0.009223634 3 6 -0.015921183 0.006312650 -0.030315219 4 6 -0.016456400 -0.004988309 -0.031929503 5 6 0.023377176 0.013179489 0.014689499 6 6 0.006133850 0.016646478 0.007155205 7 1 0.010336104 0.002521348 0.009159600 8 1 0.004787869 -0.004373093 -0.007764156 9 1 -0.004588806 0.000318718 -0.003484575 10 1 -0.004302159 -0.000690556 -0.003671610 11 1 0.005632194 0.005372461 -0.007021438 12 1 0.010190606 -0.002888354 0.008097923 13 6 -0.017516203 -0.008176728 -0.012337686 14 8 0.014231618 0.000510812 0.021753100 15 6 0.004071095 -0.001480930 0.001559836 16 6 -0.013813670 0.018300831 -0.000206956 17 1 -0.007359671 0.000437078 -0.001273455 18 1 -0.001105229 0.001647887 -0.007224142 19 8 0.015029634 -0.006671280 0.020584392 20 1 -0.005943147 0.001203856 -0.001389303 21 1 -0.005370465 -0.000487449 -0.001439746 22 1 -0.012571300 0.011709561 0.005921708 23 1 -0.015996522 -0.013989043 0.001587355 ------------------------------------------------------------------- Cartesian Forces: Max 0.031929503 RMS 0.011492231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045237139 RMS 0.008029479 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00559 0.01183 0.01592 0.01739 Eigenvalues --- 0.01759 0.01930 0.02252 0.03087 0.03152 Eigenvalues --- 0.03360 0.03497 0.04013 0.04097 0.04846 Eigenvalues --- 0.04892 0.05627 0.06176 0.06214 0.06773 Eigenvalues --- 0.07781 0.07867 0.08125 0.08270 0.08426 Eigenvalues --- 0.09320 0.10005 0.10292 0.10497 0.11311 Eigenvalues --- 0.11430 0.12100 0.12380 0.15998 0.16127 Eigenvalues --- 0.16258 0.19088 0.19511 0.23133 0.25436 Eigenvalues --- 0.25496 0.28257 0.28712 0.33241 0.33770 Eigenvalues --- 0.33870 0.33966 0.34008 0.34025 0.34167 Eigenvalues --- 0.34318 0.34339 0.34361 0.34967 0.35203 Eigenvalues --- 0.36544 0.38309 0.39350 0.42651 0.44042 Eigenvalues --- 0.529631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.03130680D-02 EMin= 3.54249705D-03 Quartic linear search produced a step of 0.15335. Iteration 1 RMS(Cart)= 0.08043177 RMS(Int)= 0.00398546 Iteration 2 RMS(Cart)= 0.00363881 RMS(Int)= 0.00259180 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00259179 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00259179 Iteration 1 RMS(Cart)= 0.00008808 RMS(Int)= 0.00002138 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00002424 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62820 0.02073 -0.02305 0.03045 0.00814 2.63634 R2 2.60438 0.01940 0.00787 0.03741 0.04642 2.65080 R3 2.02941 0.00779 -0.00246 0.01557 0.01311 2.04252 R4 2.75597 0.04411 -0.01901 0.10796 0.08944 2.84540 R5 2.04492 0.00508 -0.00228 0.00956 0.00728 2.05220 R6 4.26673 -0.02317 0.00000 0.00000 0.00000 4.26673 R7 2.90749 0.01082 -0.00327 0.02446 0.02135 2.92884 R8 2.08908 0.00319 0.00155 0.00927 0.01083 2.09991 R9 2.09182 0.00402 0.00247 0.01217 0.01465 2.10647 R10 2.75750 0.04524 -0.01897 0.10947 0.09015 2.84764 R11 2.08908 0.00320 0.00155 0.00930 0.01085 2.09993 R12 2.09107 0.00471 0.00240 0.01372 0.01612 2.10719 R13 2.62918 0.01919 -0.02307 0.02861 0.00590 2.63508 R14 2.03923 0.00617 -0.00286 0.01156 0.00869 2.04792 R15 4.26486 -0.02206 0.00000 0.00000 0.00000 4.26486 R16 2.03173 0.00690 -0.00222 0.01377 0.01154 2.04328 R17 2.60005 0.01981 -0.00940 0.02954 0.02077 2.62082 R18 2.68382 0.00303 -0.02599 -0.01662 -0.04235 2.64147 R19 2.02600 0.00447 -0.00482 0.00562 0.00081 2.02681 R20 2.76887 -0.00313 0.00987 0.00235 0.01103 2.77990 R21 2.09309 -0.00697 0.00210 -0.01474 -0.01265 2.08044 R22 2.09816 -0.00690 0.00204 -0.01486 -0.01282 2.08533 R23 2.76704 -0.00392 0.00968 0.00082 0.00931 2.77634 R24 2.60583 0.01976 -0.00887 0.03067 0.02215 2.62798 R25 2.01283 0.00768 -0.00617 0.01193 0.00577 2.01860 A1 2.06581 -0.00208 0.00693 0.00500 0.01032 2.07613 A2 2.02766 0.01000 -0.00949 0.03268 0.02345 2.05112 A3 2.18971 -0.00793 0.00256 -0.03766 -0.03473 2.15498 A4 2.00100 0.01058 0.00980 0.07206 0.07070 2.07170 A5 2.04582 -0.00207 0.00738 0.01367 0.01322 2.05904 A6 1.82616 -0.00540 -0.01918 -0.06162 -0.07651 1.74965 A7 2.06041 -0.00163 0.01174 0.00712 0.01128 2.07169 A8 1.70661 -0.00754 -0.01675 -0.06107 -0.07390 1.63271 A9 1.73962 0.00151 -0.00346 -0.02992 -0.03317 1.70645 A10 1.96497 -0.00305 0.00572 -0.00177 0.00294 1.96792 A11 1.91497 0.00369 0.00028 0.02381 0.02417 1.93914 A12 1.87044 0.00258 -0.00361 0.01167 0.00857 1.87901 A13 1.92481 -0.00060 -0.00096 -0.00599 -0.00689 1.91792 A14 1.91390 -0.00042 -0.00241 -0.01270 -0.01486 1.89903 A15 1.87170 -0.00209 0.00072 -0.01540 -0.01510 1.85660 A16 1.98241 -0.00314 0.00736 -0.00314 0.00229 1.98470 A17 1.92661 -0.00071 -0.00077 -0.00598 -0.00659 1.92002 A18 1.90515 -0.00043 -0.00322 -0.01284 -0.01539 1.88976 A19 1.91091 0.00375 -0.00005 0.02452 0.02517 1.93608 A20 1.86279 0.00269 -0.00441 0.01168 0.00771 1.87050 A21 1.87173 -0.00206 0.00069 -0.01479 -0.01466 1.85707 A22 1.99406 0.01050 0.00931 0.07232 0.07154 2.06561 A23 2.04934 -0.00181 0.01045 0.00725 0.00917 2.05851 A24 1.76973 -0.00714 -0.01769 -0.06118 -0.07504 1.69470 A25 2.05573 -0.00168 0.00855 0.01503 0.01637 2.07210 A26 1.75048 -0.00502 -0.01242 -0.05269 -0.06136 1.68912 A27 1.76475 0.00089 -0.00831 -0.03739 -0.04538 1.71937 A28 2.05169 -0.00136 0.00538 0.00885 0.01228 2.06397 A29 2.19055 -0.00771 0.00269 -0.03771 -0.03448 2.15607 A30 2.04091 0.00905 -0.00808 0.02849 0.02087 2.06179 A31 1.91218 -0.00374 -0.02019 -0.05569 -0.07585 1.83633 A32 1.86911 0.00399 0.00092 0.00625 0.00566 1.87477 A33 1.71875 -0.00947 -0.01225 -0.07886 -0.08839 1.63037 A34 1.90083 -0.00256 0.00701 0.00397 0.00939 1.91023 A35 1.91881 0.00373 0.00346 0.03362 0.02540 1.94421 A36 2.12832 0.00646 0.01759 0.06706 0.08203 2.21035 A37 1.86426 0.00011 -0.00337 -0.00203 -0.00402 1.86024 A38 1.89319 -0.00105 -0.00050 0.00014 0.00017 1.89336 A39 1.92044 -0.00320 -0.00102 -0.01789 -0.01929 1.90115 A40 1.82485 0.00555 -0.00630 0.00912 0.00190 1.82675 A41 2.00155 0.00288 0.00820 0.02313 0.03134 2.03289 A42 1.90051 -0.00150 0.00020 -0.00172 -0.00120 1.89931 A43 1.91482 -0.00239 -0.00154 -0.01376 -0.01550 1.89933 A44 1.82729 0.00574 0.01004 0.02291 0.03240 1.85969 A45 1.81628 -0.00535 -0.01702 -0.05137 -0.06869 1.74758 A46 1.86926 -0.01037 -0.02162 -0.09967 -0.12078 1.74848 A47 1.90357 -0.00236 0.00756 0.00198 0.00960 1.91317 A48 2.09768 0.00599 0.01474 0.06643 0.08036 2.17804 A49 1.92627 0.00436 0.00402 0.03692 0.02772 1.95399 A50 1.85543 0.00024 -0.00439 -0.00113 -0.00483 1.85061 D1 -0.74706 0.00585 0.02698 0.09451 0.12375 -0.62332 D2 3.00765 -0.00425 -0.01200 -0.05130 -0.06351 2.94414 D3 1.10103 -0.00170 0.00078 0.01796 0.01794 1.11897 D4 2.39389 0.00919 0.02674 0.14054 0.16978 2.56367 D5 -0.13459 -0.00091 -0.01225 -0.00528 -0.01747 -0.15206 D6 -2.04120 0.00164 0.00054 0.06399 0.06398 -1.97723 D7 -0.01363 0.00019 -0.00134 0.00164 0.00047 -0.01316 D8 3.13707 0.00356 -0.00061 0.05040 0.04848 -3.09764 D9 3.12867 -0.00350 -0.00107 -0.04911 -0.04850 3.08018 D10 -0.00382 -0.00012 -0.00035 -0.00034 -0.00049 -0.00431 D11 0.71416 -0.00596 -0.02493 -0.09134 -0.11800 0.59616 D12 2.86485 -0.00617 -0.02207 -0.08288 -0.10676 2.75809 D13 -1.39164 -0.00530 -0.02309 -0.08229 -0.10704 -1.49868 D14 -3.04596 0.00412 0.01212 0.05846 0.07155 -2.97440 D15 -0.89526 0.00391 0.01497 0.06692 0.08279 -0.81247 D16 1.13143 0.00478 0.01396 0.06751 0.08251 1.21395 D17 -1.20697 0.00096 0.00270 -0.01052 -0.00709 -1.21406 D18 0.94372 0.00075 0.00555 -0.00206 0.00415 0.94787 D19 2.97041 0.00162 0.00453 -0.00147 0.00387 2.97429 D20 -0.80755 -0.00294 -0.00144 -0.02519 -0.02724 -0.83480 D21 1.18993 -0.00543 0.00488 -0.03461 -0.03270 1.15723 D22 -3.05294 -0.00754 -0.01358 -0.06055 -0.07103 -3.12397 D23 1.25335 0.00407 -0.00616 0.01159 0.00642 1.25977 D24 -3.03235 0.00157 0.00016 0.00217 0.00096 -3.03139 D25 -0.99203 -0.00054 -0.01831 -0.02378 -0.03737 -1.02940 D26 -2.92990 0.00066 -0.00004 -0.00561 -0.00598 -2.93587 D27 -0.93241 -0.00183 0.00628 -0.01504 -0.01144 -0.94385 D28 1.10790 -0.00395 -0.01219 -0.04098 -0.04976 1.05814 D29 -0.00061 0.00009 -0.00014 -0.00068 -0.00118 -0.00179 D30 2.15321 0.00217 0.00443 0.02467 0.02862 2.18184 D31 -2.07682 -0.00101 0.00284 -0.00457 -0.00175 -2.07857 D32 -2.14580 -0.00209 -0.00377 -0.02585 -0.02959 -2.17539 D33 0.00802 0.00000 0.00081 -0.00050 0.00021 0.00823 D34 2.06117 -0.00319 -0.00079 -0.02973 -0.03016 2.03101 D35 2.08006 0.00109 -0.00258 0.00428 0.00142 2.08148 D36 -2.04930 0.00318 0.00200 0.02963 0.03122 -2.01808 D37 0.00385 -0.00001 0.00040 0.00040 0.00085 0.00470 D38 -0.72024 0.00588 0.02431 0.09398 0.12012 -0.60012 D39 3.04855 -0.00411 -0.01180 -0.05365 -0.06616 2.98239 D40 1.14560 -0.00005 0.00425 0.02594 0.02885 1.17445 D41 -2.88262 0.00620 0.02026 0.08532 0.10747 -2.77515 D42 0.88617 -0.00379 -0.01586 -0.06231 -0.07881 0.80736 D43 -1.01679 0.00027 0.00019 0.01727 0.01621 -1.00058 D44 1.38007 0.00528 0.02188 0.08403 0.10755 1.48763 D45 -1.13432 -0.00471 -0.01423 -0.06359 -0.07873 -1.21305 D46 -3.03727 -0.00065 0.00182 0.01599 0.01629 -3.02099 D47 0.76079 -0.00611 -0.02551 -0.09612 -0.12359 0.63720 D48 -2.38911 -0.00928 -0.02614 -0.14099 -0.16926 -2.55837 D49 -3.01043 0.00389 0.01175 0.04924 0.06164 -2.94878 D50 0.12285 0.00073 0.01111 0.00436 0.01598 0.13883 D51 -1.11693 0.00124 -0.00214 -0.02215 -0.02370 -1.14063 D52 2.01635 -0.00193 -0.00277 -0.06703 -0.06937 1.94698 D53 -2.97685 -0.00293 -0.00105 -0.01624 -0.01595 -2.99280 D54 -0.91782 -0.00573 -0.00349 -0.03788 -0.04085 -0.95867 D55 1.30335 -0.00149 0.01075 0.00097 0.01024 1.31359 D56 -0.92526 0.00443 -0.00281 0.02493 0.02305 -0.90220 D57 1.13377 0.00163 -0.00525 0.00328 -0.00184 1.13193 D58 -2.92825 0.00587 0.00898 0.04213 0.04925 -2.87900 D59 1.19065 0.00122 -0.00162 0.01073 0.00981 1.20045 D60 -3.03351 -0.00158 -0.00406 -0.01091 -0.01509 -3.04860 D61 -0.81235 0.00266 0.01018 0.02794 0.03600 -0.77634 D62 1.84825 0.00344 -0.00260 0.00124 -0.00257 1.84568 D63 -0.19089 0.00222 0.00355 0.02285 0.02684 -0.16405 D64 -2.56435 -0.00765 -0.02658 -0.10191 -0.12866 -2.69301 D65 -0.17204 -0.00088 0.00361 0.00805 0.01235 -0.15969 D66 -2.10732 0.00347 0.01530 0.05480 0.07141 -2.03592 D67 1.92728 -0.00600 -0.00755 -0.06221 -0.07054 1.85674 D68 1.89438 -0.00446 -0.01595 -0.05233 -0.06909 1.82529 D69 -0.04091 -0.00011 -0.00427 -0.00558 -0.01003 -0.05094 D70 -2.28949 -0.00958 -0.02711 -0.12259 -0.15198 -2.44146 D71 -2.12559 0.00464 0.00866 0.06768 0.07874 -2.04685 D72 2.22231 0.00898 0.02034 0.11443 0.13780 2.36011 D73 -0.02627 -0.00048 -0.00251 -0.00258 -0.00415 -0.03042 D74 2.36241 -0.00101 -0.00732 -0.02659 -0.03402 2.32839 D75 -1.71843 -0.00028 0.00195 -0.00945 -0.00755 -1.72598 D76 0.33667 -0.00158 -0.00405 -0.02922 -0.03367 0.30300 D77 -0.35988 0.00147 0.00177 0.02583 0.02839 -0.33149 D78 -2.38054 0.00056 0.00554 0.02184 0.02779 -2.35275 D79 1.69906 -0.00040 -0.00386 0.00324 -0.00031 1.69875 D80 -1.68813 -0.00473 -0.00418 -0.01637 -0.01927 -1.70740 D81 0.25448 -0.00169 0.00297 -0.01370 -0.01109 0.24338 D82 2.59482 0.00811 0.02999 0.10927 0.14134 2.73616 Item Value Threshold Converged? Maximum Force 0.045424 0.000450 NO RMS Force 0.007654 0.000300 NO Maximum Displacement 0.446966 0.001800 NO RMS Displacement 0.080024 0.001200 NO Predicted change in Energy=-2.820820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620556 -0.623565 1.524927 2 6 0 -1.048595 -1.280557 0.371057 3 6 0 -2.163796 -0.671126 -0.436485 4 6 0 -2.136295 0.878441 -0.422735 5 6 0 -1.008660 1.457382 0.392152 6 6 0 -0.606553 0.779002 1.542162 7 1 0 -0.274882 -1.233315 2.347707 8 1 0 -0.879402 -2.351042 0.301910 9 1 0 -2.146868 -1.040238 -1.484478 10 1 0 -2.114526 1.267595 -1.463372 11 1 0 -0.831983 2.524701 0.328491 12 1 0 -0.252668 1.362556 2.380819 13 6 0 0.679811 0.759638 -0.932861 14 8 0 1.838489 1.041754 -0.224831 15 6 0 2.345017 -0.243475 0.280773 16 6 0 0.550524 -0.624214 -1.081504 17 1 0 3.425436 -0.297544 0.076329 18 1 0 2.037176 -0.360157 1.334033 19 8 0 1.657959 -1.258595 -0.529142 20 1 0 -3.089005 1.241081 0.029189 21 1 0 -3.127871 -1.017337 0.003109 22 1 0 0.486676 1.504515 -1.679988 23 1 0 0.211653 -1.112903 -1.968854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395089 0.000000 3 C 2.496195 1.505723 0.000000 4 C 2.889096 2.544498 1.549873 0.000000 5 C 2.400863 2.738311 2.559595 1.506908 0.000000 6 C 1.402742 2.410118 2.905670 2.492151 1.394422 7 H 1.080857 2.123207 3.411125 3.949648 3.406240 8 H 2.132358 1.085977 2.239868 3.540403 3.811685 9 H 3.399966 2.169555 1.111225 2.192884 3.324961 10 H 3.839057 3.315783 2.194440 1.111233 2.168393 11 H 3.374572 3.811657 3.545734 2.230637 1.083715 12 H 2.193756 3.414482 3.965536 3.412086 2.129627 13 C 3.105628 2.974893 3.221735 2.864402 2.256865 14 O 3.447005 3.752795 4.358560 3.983057 2.942732 15 C 3.238365 3.549689 4.585491 4.672876 3.761976 16 C 2.857430 2.257854 2.790302 3.148165 2.989274 17 H 4.309846 4.590222 5.625127 5.706562 4.779196 18 H 2.677566 3.361019 4.569420 4.694488 3.669837 19 O 3.132745 2.852416 3.867753 4.355986 3.916142 20 H 3.436187 3.261718 2.174719 1.115078 2.122820 21 H 2.959327 2.127923 1.114696 2.181409 3.281257 22 H 4.003269 3.784240 3.647562 2.975336 2.555780 23 H 3.624711 2.662991 2.861132 3.445112 3.697280 6 7 8 9 10 6 C 0.000000 7 H 2.192790 0.000000 8 H 3.377846 2.408328 0.000000 9 H 3.852630 4.269339 2.552618 0.000000 10 H 3.397932 4.915604 4.211447 2.308156 0.000000 11 H 2.138056 4.302357 4.876046 4.210056 2.536929 12 H 1.081256 2.596177 4.301798 4.929699 4.272392 13 C 2.789418 3.955430 3.692172 3.396167 2.889253 14 O 3.028124 4.032397 4.378979 4.669527 4.148652 15 C 3.368727 3.480785 3.852163 4.891623 5.021244 16 C 3.192407 3.579355 2.634474 2.758875 3.290480 17 H 4.423184 4.441529 4.774869 5.834234 5.959154 18 H 2.886227 2.671245 3.679039 5.090456 5.264189 19 O 3.683764 3.465945 2.884837 3.929003 4.635307 20 H 2.943666 4.406524 4.226118 2.895381 1.782709 21 H 3.457247 3.699098 2.631285 1.782080 2.897991 22 H 3.479047 4.929301 4.545262 3.667362 2.620935 23 H 4.071363 4.345562 2.807090 2.408843 3.366511 11 12 13 14 15 11 H 0.000000 12 H 2.428628 0.000000 13 C 2.644236 3.494782 0.000000 14 O 3.104307 3.356376 1.386878 0.000000 15 C 4.214072 3.706412 2.291736 1.471060 0.000000 16 C 3.716864 4.071861 1.397804 2.273366 2.284943 17 H 5.114125 4.647048 3.110394 2.098289 1.100921 18 H 4.191133 3.050719 2.869702 2.105918 1.103512 19 O 4.609629 4.357614 2.278822 2.327403 1.469177 20 H 2.613697 3.686424 3.919350 4.938062 5.638776 21 H 4.233558 4.425402 4.304896 5.381129 5.534298 22 H 2.610293 4.130004 1.072539 2.039370 3.217682 23 H 4.427092 5.026246 2.190631 3.214150 3.219933 16 17 18 19 20 16 C 0.000000 17 H 3.116473 0.000000 18 H 2.848627 1.874302 0.000000 19 O 1.390667 2.100997 2.102955 0.000000 20 H 4.237822 6.693843 5.526691 5.393866 0.000000 21 H 3.855065 6.593125 5.374100 4.821376 2.258904 22 H 2.212181 3.868898 3.868511 3.214207 3.971923 23 H 1.068195 3.895636 3.848146 2.045922 4.519708 21 22 23 21 H 0.000000 22 H 4.717786 0.000000 23 H 3.879458 2.647633 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 0.669931 0.447471 1.540455 2 6 0 0.930614 1.318960 0.482711 3 6 0 2.013242 0.959693 -0.500164 4 6 0 2.119288 -0.567278 -0.743515 5 6 0 1.126273 -1.377683 0.048910 6 6 0 0.777166 -0.934322 1.324045 7 1 0 0.352041 0.881104 2.478092 8 1 0 0.665096 2.364624 0.606940 9 1 0 1.866969 1.487343 -1.467123 10 1 0 2.033512 -0.786079 -1.829613 11 1 0 1.036008 -2.433476 -0.178227 12 1 0 0.554299 -1.676145 2.078461 13 6 0 -0.732024 -0.649273 -1.004461 14 8 0 -1.791120 -1.154206 -0.265009 15 6 0 -2.355797 -0.022601 0.486410 16 6 0 -0.735599 0.746507 -0.929357 17 1 0 -3.451263 -0.044331 0.379134 18 1 0 -1.961851 -0.045011 1.516964 19 8 0 -1.836520 1.171662 -0.193714 20 1 0 3.137515 -0.900714 -0.434590 21 1 0 2.981188 1.325611 -0.085759 22 1 0 -0.546856 -1.242832 -1.878384 23 1 0 -0.524096 1.401407 -1.746311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9057710 1.0418175 0.9696037 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 379.2301152162 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.000140 0.024209 0.005624 Ang= -2.85 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) = 0.513097827110E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008424353 -0.017294968 -0.011640231 2 6 -0.001445535 0.007334783 0.013531912 3 6 0.004585767 0.001775678 -0.005204122 4 6 0.003775313 -0.000652990 -0.006407077 5 6 -0.001702779 -0.008449966 0.015650650 6 6 -0.007618756 0.016235500 -0.012370388 7 1 0.007372275 0.003550958 0.003024585 8 1 -0.000912020 0.000038172 -0.005626085 9 1 -0.000906752 0.000370337 0.002986365 10 1 -0.000401566 -0.000910227 0.002926702 11 1 -0.000255556 0.000702198 -0.004576797 12 1 0.007449455 -0.003671448 0.002361194 13 6 -0.001681439 -0.008184684 -0.015203286 14 8 0.010675536 -0.002796404 0.015511116 15 6 -0.002801196 0.000232606 -0.005030862 16 6 0.001337842 0.013981811 -0.010163821 17 1 -0.004701090 0.000176239 -0.001035071 18 1 0.000880193 0.000878655 -0.003397425 19 8 0.010516544 -0.001104299 0.016100450 20 1 0.001794808 0.000596592 -0.001640121 21 1 0.002034856 -0.000119369 -0.001449697 22 1 -0.009066391 0.006790783 0.006799230 23 1 -0.010505157 -0.009479959 0.004852781 ------------------------------------------------------------------- Cartesian Forces: Max 0.017294968 RMS 0.007307805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012464890 RMS 0.003172320 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.69D-02 DEPred=-2.82D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-01 DXNew= 8.4853D-01 2.0408D+00 Trust test= 9.55D-01 RLast= 6.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00550 0.01139 0.01562 0.01690 Eigenvalues --- 0.01721 0.01860 0.02217 0.02748 0.02981 Eigenvalues --- 0.03300 0.03395 0.03505 0.03769 0.04735 Eigenvalues --- 0.04852 0.05339 0.06706 0.06820 0.07327 Eigenvalues --- 0.07805 0.07928 0.08329 0.08468 0.08575 Eigenvalues --- 0.09987 0.10251 0.10577 0.10846 0.11298 Eigenvalues --- 0.11510 0.12407 0.12805 0.15550 0.15720 Eigenvalues --- 0.15997 0.19203 0.19836 0.23113 0.25460 Eigenvalues --- 0.25533 0.27801 0.28898 0.33320 0.33635 Eigenvalues --- 0.33884 0.33966 0.33996 0.34015 0.34180 Eigenvalues --- 0.34333 0.34339 0.34360 0.35094 0.35203 Eigenvalues --- 0.36732 0.38399 0.41518 0.42713 0.46764 Eigenvalues --- 0.524441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05587772D-02 EMin= 3.45516888D-03 Quartic linear search produced a step of 0.67562. Iteration 1 RMS(Cart)= 0.08627509 RMS(Int)= 0.00873726 Iteration 2 RMS(Cart)= 0.00790572 RMS(Int)= 0.00468443 Iteration 3 RMS(Cart)= 0.00006519 RMS(Int)= 0.00468381 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00468381 Iteration 1 RMS(Cart)= 0.00016722 RMS(Int)= 0.00002990 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00003216 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00003344 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00003384 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 -0.01106 0.00550 -0.09173 -0.08474 2.55160 R2 2.65080 0.00629 0.03136 0.02041 0.05412 2.70492 R3 2.04252 0.00266 0.00886 0.00209 0.01095 2.05348 R4 2.84540 -0.00143 0.06042 -0.06741 -0.00630 2.83910 R5 2.05220 0.00018 0.00492 -0.00535 -0.00043 2.05177 R6 4.26673 -0.00542 0.00000 0.00000 0.00000 4.26672 R7 2.92884 -0.00070 0.01442 -0.02579 -0.01090 2.91793 R8 2.09991 -0.00295 0.00731 -0.01205 -0.00474 2.09517 R9 2.10647 -0.00229 0.00990 -0.00878 0.00112 2.10759 R10 2.84764 -0.00129 0.06091 -0.06872 -0.00813 2.83952 R11 2.09993 -0.00307 0.00733 -0.01252 -0.00519 2.09474 R12 2.10719 -0.00200 0.01089 -0.00818 0.00271 2.10991 R13 2.63508 -0.01124 0.00398 -0.08990 -0.08512 2.54996 R14 2.04792 0.00092 0.00587 -0.00388 0.00200 2.04992 R15 4.26486 -0.00462 0.00000 0.00000 0.00000 4.26486 R16 2.04328 0.00229 0.00780 0.00152 0.00931 2.05259 R17 2.62082 0.01246 0.01403 0.01949 0.03517 2.65599 R18 2.64147 -0.00183 -0.02862 -0.02848 -0.05564 2.58582 R19 2.02681 0.00161 0.00054 -0.00243 -0.00189 2.02492 R20 2.77990 -0.00615 0.00746 -0.00613 -0.00196 2.77794 R21 2.08044 -0.00443 -0.00854 -0.01006 -0.01861 2.06183 R22 2.08533 -0.00358 -0.00866 -0.00677 -0.01543 2.06990 R23 2.77634 -0.00657 0.00629 -0.00722 -0.00436 2.77198 R24 2.62798 0.01162 0.01496 0.01725 0.03346 2.66144 R25 2.01860 0.00364 0.00390 0.00182 0.00572 2.02432 A1 2.07613 -0.00035 0.00697 0.00302 0.00747 2.08360 A2 2.05112 0.00618 0.01585 0.02711 0.04040 2.09151 A3 2.15498 -0.00592 -0.02347 -0.03366 -0.05869 2.09629 A4 2.07170 0.00218 0.04776 0.01885 0.05273 2.12443 A5 2.05904 0.00065 0.00893 0.02669 0.02676 2.08580 A6 1.74965 -0.00007 -0.05169 -0.02159 -0.06677 1.68288 A7 2.07169 -0.00133 0.00762 -0.01886 -0.02124 2.05046 A8 1.63271 -0.00276 -0.04993 -0.02873 -0.07427 1.55844 A9 1.70645 -0.00075 -0.02241 -0.01409 -0.03829 1.66817 A10 1.96792 -0.00022 0.00199 0.00832 0.00865 1.97656 A11 1.93914 0.00011 0.01633 -0.00488 0.01166 1.95081 A12 1.87901 -0.00021 0.00579 -0.01221 -0.00575 1.87325 A13 1.91792 0.00079 -0.00465 0.00793 0.00389 1.92181 A14 1.89903 0.00003 -0.01004 0.00376 -0.00629 1.89274 A15 1.85660 -0.00054 -0.01020 -0.00392 -0.01450 1.84210 A16 1.98470 -0.00081 0.00155 0.00474 0.00352 1.98823 A17 1.92002 0.00089 -0.00445 0.00675 0.00315 1.92317 A18 1.88976 0.00027 -0.01040 0.00663 -0.00331 1.88645 A19 1.93608 0.00028 0.01701 -0.00493 0.01300 1.94908 A20 1.87050 -0.00008 0.00521 -0.01176 -0.00591 1.86459 A21 1.85707 -0.00057 -0.00990 -0.00210 -0.01253 1.84455 A22 2.06561 0.00225 0.04834 0.02197 0.05711 2.12272 A23 2.05851 -0.00134 0.00619 -0.01887 -0.02422 2.03429 A24 1.69470 -0.00261 -0.05070 -0.03415 -0.08087 1.61382 A25 2.07210 0.00066 0.01106 0.02600 0.02873 2.10083 A26 1.68912 -0.00007 -0.04145 -0.01341 -0.04880 1.64032 A27 1.71937 -0.00088 -0.03066 -0.01857 -0.05100 1.66837 A28 2.06397 0.00032 0.00830 0.00621 0.01152 2.07549 A29 2.15607 -0.00585 -0.02329 -0.03361 -0.05797 2.09810 A30 2.06179 0.00543 0.01410 0.02350 0.03572 2.09751 A31 1.83633 0.00021 -0.05124 -0.03419 -0.08493 1.75140 A32 1.87477 -0.00040 0.00382 -0.00799 -0.00620 1.86856 A33 1.63037 -0.00557 -0.05971 -0.08996 -0.14025 1.49012 A34 1.91023 -0.00148 0.00635 0.00650 0.00889 1.91912 A35 1.94421 0.00106 0.01716 0.01942 0.01153 1.95574 A36 2.21035 0.00465 0.05542 0.06511 0.10969 2.32003 A37 1.86024 -0.00076 -0.00272 -0.00450 -0.00396 1.85628 A38 1.89336 -0.00070 0.00011 -0.00097 -0.00034 1.89301 A39 1.90115 -0.00224 -0.01304 -0.01279 -0.02474 1.87641 A40 1.82675 0.00500 0.00128 0.01454 0.01214 1.83889 A41 2.03289 0.00108 0.02117 0.01092 0.03211 2.06500 A42 1.89931 -0.00126 -0.00081 -0.00584 -0.00623 1.89308 A43 1.89933 -0.00138 -0.01047 -0.00517 -0.01450 1.88482 A44 1.85969 0.00052 0.02189 0.00631 0.02702 1.88671 A45 1.74758 -0.00030 -0.04641 -0.03286 -0.07833 1.66926 A46 1.74848 -0.00708 -0.08160 -0.11561 -0.19005 1.55843 A47 1.91317 -0.00167 0.00649 0.00607 0.01049 1.92366 A48 2.17804 0.00539 0.05429 0.07272 0.11826 2.29630 A49 1.95399 0.00119 0.01873 0.02150 0.01081 1.96480 A50 1.85061 -0.00009 -0.00326 -0.00063 -0.00164 1.84897 D1 -0.62332 0.00250 0.08360 0.04929 0.13474 -0.48858 D2 2.94414 -0.00089 -0.04291 -0.01264 -0.05911 2.88503 D3 1.11897 -0.00017 0.01212 0.00815 0.01823 1.13720 D4 2.56367 0.00483 0.11471 0.13400 0.25349 2.81715 D5 -0.15206 0.00143 -0.01181 0.07207 0.05964 -0.09242 D6 -1.97723 0.00215 0.04322 0.09286 0.13697 -1.84025 D7 -0.01316 0.00024 0.00032 0.00779 0.00797 -0.00518 D8 -3.09764 0.00214 0.03275 0.08890 0.11699 -2.98065 D9 3.08018 -0.00189 -0.03277 -0.08052 -0.10836 2.97181 D10 -0.00431 0.00002 -0.00033 0.00059 0.00066 -0.00365 D11 0.59616 -0.00251 -0.07972 -0.04752 -0.12867 0.46749 D12 2.75809 -0.00156 -0.07213 -0.03460 -0.10771 2.65038 D13 -1.49868 -0.00227 -0.07232 -0.04912 -0.12223 -1.62091 D14 -2.97440 0.00140 0.04834 0.02612 0.07277 -2.90163 D15 -0.81247 0.00235 0.05594 0.03904 0.09374 -0.71873 D16 1.21395 0.00164 0.05575 0.02453 0.07921 1.29316 D17 -1.21406 -0.00127 -0.00479 -0.00964 -0.01343 -1.22749 D18 0.94787 -0.00031 0.00281 0.00328 0.00754 0.95541 D19 2.97429 -0.00102 0.00262 -0.01124 -0.00699 2.96730 D20 -0.83480 -0.00038 -0.01841 -0.02153 -0.04009 -0.87489 D21 1.15723 -0.00215 -0.02210 -0.02615 -0.05237 1.10485 D22 -3.12397 -0.00296 -0.04799 -0.04497 -0.08884 3.07038 D23 1.25977 0.00118 0.00434 -0.01291 -0.00790 1.25187 D24 -3.03139 -0.00059 0.00065 -0.01753 -0.02019 -3.05158 D25 -1.02940 -0.00140 -0.02525 -0.03635 -0.05665 -1.08605 D26 -2.93587 -0.00082 -0.00404 -0.03978 -0.04384 -2.97971 D27 -0.94385 -0.00260 -0.00773 -0.04439 -0.05612 -0.99997 D28 1.05814 -0.00340 -0.03362 -0.06321 -0.09258 0.96556 D29 -0.00179 0.00000 -0.00080 -0.00219 -0.00328 -0.00507 D30 2.18184 0.00046 0.01934 0.00019 0.01935 2.20118 D31 -2.07857 0.00042 -0.00118 0.00510 0.00423 -2.07434 D32 -2.17539 -0.00058 -0.01999 -0.00789 -0.02812 -2.20351 D33 0.00823 -0.00012 0.00014 -0.00551 -0.00549 0.00274 D34 2.03101 -0.00016 -0.02038 -0.00060 -0.02061 2.01040 D35 2.08148 -0.00038 0.00096 -0.00974 -0.00934 2.07214 D36 -2.01808 0.00008 0.02109 -0.00735 0.01329 -2.00479 D37 0.00470 0.00004 0.00057 -0.00244 -0.00183 0.00287 D38 -0.60012 0.00268 0.08115 0.05470 0.13753 -0.46259 D39 2.98239 -0.00123 -0.04470 -0.02138 -0.06410 2.91829 D40 1.17445 0.00163 0.01949 0.02468 0.04213 1.21658 D41 -2.77515 0.00190 0.07261 0.04598 0.11993 -2.65522 D42 0.80736 -0.00201 -0.05324 -0.03010 -0.08170 0.72566 D43 -1.00058 0.00085 0.01095 0.01596 0.02454 -0.97604 D44 1.48763 0.00248 0.07266 0.05784 0.13150 1.61913 D45 -1.21305 -0.00143 -0.05319 -0.01824 -0.07013 -1.28318 D46 -3.02099 0.00143 0.01100 0.02781 0.03610 -2.98488 D47 0.63720 -0.00275 -0.08350 -0.06051 -0.14582 0.49138 D48 -2.55837 -0.00491 -0.11435 -0.13905 -0.25791 -2.81628 D49 -2.94878 0.00069 0.04165 0.00471 0.05031 -2.89847 D50 0.13883 -0.00148 0.01079 -0.07383 -0.06178 0.07705 D51 -1.14063 -0.00021 -0.01601 -0.01831 -0.03244 -1.17307 D52 1.94698 -0.00238 -0.04687 -0.09686 -0.14453 1.80245 D53 -2.99280 -0.00035 -0.01078 -0.01383 -0.02215 -3.01495 D54 -0.95867 -0.00213 -0.02760 -0.02670 -0.05317 -1.01183 D55 1.31359 0.00029 0.00692 0.00089 0.00679 1.32037 D56 -0.90220 0.00141 0.01558 -0.00117 0.01557 -0.88663 D57 1.13193 -0.00037 -0.00125 -0.01405 -0.01545 1.11648 D58 -2.87900 0.00205 0.03327 0.01355 0.04450 -2.83450 D59 1.20045 0.00187 0.00663 0.01830 0.02591 1.22637 D60 -3.04860 0.00010 -0.01019 0.00543 -0.00511 -3.05371 D61 -0.77634 0.00252 0.02432 0.03302 0.05485 -0.72150 D62 1.84568 0.00081 -0.00173 0.00252 -0.00128 1.84440 D63 -0.16405 0.00185 0.01813 0.02645 0.04397 -0.12008 D64 -2.69301 -0.00502 -0.08693 -0.10749 -0.18938 -2.88240 D65 -0.15969 0.00026 0.00834 0.02027 0.02936 -0.13033 D66 -2.03592 0.00107 0.04824 0.05230 0.10211 -1.93381 D67 1.85674 -0.00551 -0.04766 -0.08608 -0.14030 1.71644 D68 1.82529 -0.00043 -0.04668 -0.02074 -0.06822 1.75706 D69 -0.05094 0.00038 -0.00678 0.01130 0.00453 -0.04641 D70 -2.44146 -0.00621 -0.10268 -0.12709 -0.23788 -2.67935 D71 -2.04685 0.00559 0.05320 0.11341 0.17455 -1.87230 D72 2.36011 0.00640 0.09310 0.14544 0.24730 2.60741 D73 -0.03042 -0.00018 -0.00280 0.00706 0.00489 -0.02552 D74 2.32839 -0.00114 -0.02299 -0.05011 -0.07331 2.25508 D75 -1.72598 -0.00180 -0.00510 -0.04581 -0.05018 -1.77615 D76 0.30300 -0.00187 -0.02274 -0.05023 -0.07209 0.23092 D77 -0.33149 0.00195 0.01918 0.05659 0.07501 -0.25648 D78 -2.35275 0.00081 0.01877 0.05303 0.07215 -2.28060 D79 1.69875 0.00128 -0.00021 0.04688 0.04602 1.74477 D80 -1.70740 -0.00201 -0.01302 -0.03786 -0.04857 -1.75597 D81 0.24338 -0.00213 -0.00750 -0.04376 -0.05055 0.19283 D82 2.73616 0.00570 0.09549 0.10039 0.19264 2.92880 Item Value Threshold Converged? Maximum Force 0.012468 0.000450 NO RMS Force 0.003140 0.000300 NO Maximum Displacement 0.470718 0.001800 NO RMS Displacement 0.090678 0.001200 NO Predicted change in Energy=-1.664173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568322 -0.659523 1.473571 2 6 0 -1.075038 -1.295361 0.395557 3 6 0 -2.128349 -0.664913 -0.470606 4 6 0 -2.089884 0.878587 -0.451111 5 6 0 -1.016318 1.450106 0.431304 6 6 0 -0.539617 0.771401 1.495700 7 1 0 -0.050554 -1.227077 2.242086 8 1 0 -0.886018 -2.356232 0.262612 9 1 0 -2.077485 -1.034378 -1.514715 10 1 0 -2.022883 1.272694 -1.485003 11 1 0 -0.806997 2.508345 0.317080 12 1 0 -0.003575 1.295240 2.281861 13 6 0 0.626487 0.750779 -0.949123 14 8 0 1.756969 1.061893 -0.174129 15 6 0 2.267037 -0.215204 0.345310 16 6 0 0.500610 -0.606616 -1.067613 17 1 0 3.334420 -0.275275 0.127294 18 1 0 1.944343 -0.299062 1.388678 19 8 0 1.575871 -1.252855 -0.427528 20 1 0 -3.065960 1.244606 -0.051224 21 1 0 -3.119856 -0.998119 -0.083623 22 1 0 0.330159 1.568584 -1.574891 23 1 0 0.046044 -1.215025 -1.823077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350247 0.000000 3 C 2.492697 1.502387 0.000000 4 C 2.895744 2.544172 1.544103 0.000000 5 C 2.395320 2.746328 2.554087 1.502609 0.000000 6 C 1.431383 2.401769 2.907478 2.490961 1.349379 7 H 1.086654 2.112795 3.462941 3.980703 3.373269 8 H 2.108595 1.085749 2.222961 3.524592 3.812302 9 H 3.368671 2.173051 1.108718 2.188800 3.329524 10 H 3.821305 3.321118 2.189622 1.108487 2.171838 11 H 3.380803 3.813946 3.526470 2.211793 1.084773 12 H 2.189377 3.378963 3.991609 3.463441 2.115229 13 C 3.047288 2.981616 3.134052 2.764601 2.256866 14 O 3.329440 3.728465 4.262095 3.861165 2.865027 15 C 3.083773 3.512653 4.493037 4.562174 3.682537 16 C 2.757360 2.257853 2.696524 3.049027 2.962757 17 H 4.146264 4.533857 5.509188 5.575754 4.690233 18 H 2.539808 3.331000 4.491949 4.587665 3.569547 19 O 2.926395 2.776075 3.750837 4.240444 3.842270 20 H 3.491261 3.258039 2.168239 1.116514 2.115678 21 H 3.008292 2.121142 1.115288 2.172077 3.268613 22 H 3.881347 3.749590 3.500317 2.756010 2.419061 23 H 3.399106 2.487090 2.619119 3.290546 3.648804 6 7 8 9 10 6 C 0.000000 7 H 2.188650 0.000000 8 H 3.379732 2.427201 0.000000 9 H 3.832554 4.273071 2.515111 0.000000 10 H 3.366892 4.902054 4.185180 2.307909 0.000000 11 H 2.116037 4.269805 4.865524 4.185750 2.500543 12 H 1.086185 2.523068 4.264894 4.913473 4.274036 13 C 2.708760 3.814985 3.661897 3.289094 2.752948 14 O 2.854299 3.787429 4.342776 4.571057 4.006259 15 C 3.189685 3.161151 3.812165 4.796416 4.895641 16 C 3.090562 3.412164 2.598729 2.651312 3.173963 17 H 4.239838 4.103209 4.707525 5.706238 5.804861 18 H 2.706917 2.359901 3.675720 5.014527 5.144642 19 O 3.503099 3.126142 2.784714 3.817946 4.521911 20 H 2.999884 4.523401 4.220981 2.883168 1.773280 21 H 3.504724 3.857714 2.637116 1.770841 2.885101 22 H 3.289459 4.746576 4.501077 3.546235 2.373276 23 H 3.911926 4.066329 2.553663 2.153391 3.253229 11 12 13 14 15 11 H 0.000000 12 H 2.444888 0.000000 13 C 2.597534 3.336566 0.000000 14 O 2.984532 3.030817 1.405488 0.000000 15 C 4.107092 3.344750 2.302191 1.470022 0.000000 16 C 3.651054 3.884615 1.368359 2.271712 2.295609 17 H 4.993586 4.272106 3.089396 2.089792 1.091076 18 H 4.074277 2.670947 2.881705 2.080787 1.095345 19 O 4.514325 4.040820 2.277705 2.335608 1.466871 20 H 2.614497 3.850201 3.832003 4.827953 5.543387 21 H 4.219617 4.534999 4.224076 5.294833 5.460362 22 H 2.399131 3.880803 1.071542 2.062681 3.258921 23 H 4.378520 4.811903 2.228249 3.290995 3.261036 16 17 18 19 20 16 C 0.000000 17 H 3.093230 0.000000 18 H 2.865714 1.877224 0.000000 19 O 1.408375 2.087100 2.084249 0.000000 20 H 4.144936 6.580788 5.436852 5.284459 0.000000 21 H 3.772172 6.498051 5.320005 4.715189 2.243607 22 H 2.240063 3.914439 3.856998 3.290708 3.736328 23 H 1.071223 3.937067 3.841601 2.071077 4.344401 21 22 23 21 H 0.000000 22 H 4.551313 0.000000 23 H 3.618794 2.809056 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 0.523694 0.549863 1.495296 2 6 0 0.938157 1.341489 0.483014 3 6 0 2.002137 0.899046 -0.481018 4 6 0 2.082453 -0.634934 -0.638214 5 6 0 1.090722 -1.386384 0.204178 6 6 0 0.605238 -0.872132 1.353384 7 1 0 -0.005697 0.983996 2.339150 8 1 0 0.663651 2.391955 0.478791 9 1 0 1.882729 1.378268 -1.473662 10 1 0 2.005680 -0.914405 -1.708142 11 1 0 0.958560 -2.438442 -0.024822 12 1 0 0.141678 -1.522377 2.089653 13 6 0 -0.653018 -0.670483 -1.036911 14 8 0 -1.725512 -1.156519 -0.269499 15 6 0 -2.311087 0.008974 0.408506 16 6 0 -0.635871 0.697325 -1.002042 17 1 0 -3.387593 0.007271 0.230808 18 1 0 -1.955499 0.000639 1.444492 19 8 0 -1.731698 1.179062 -0.260010 20 1 0 3.098411 -0.964023 -0.312434 21 1 0 2.979566 1.265166 -0.088010 22 1 0 -0.319602 -1.386298 -1.761234 23 1 0 -0.258755 1.421334 -1.695665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9192939 1.1037725 1.0171217 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 383.2022616808 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 0.024011 0.023472 0.007245 Ang= 3.94 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) = -0.876494821114E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001893995 -0.002537386 0.013843108 2 6 -0.015571981 -0.010294055 -0.000800754 3 6 -0.004671935 0.000221308 -0.001133847 4 6 -0.005082058 0.000692292 -0.002134076 5 6 -0.016126653 0.011505283 -0.000791928 6 6 0.002215294 0.001277742 0.013712001 7 1 0.002000476 0.002301998 0.002118186 8 1 -0.003239836 -0.003168887 -0.002388269 9 1 -0.000424480 -0.000275126 0.001701181 10 1 0.000094038 -0.000162824 0.001746287 11 1 -0.002422487 0.003538681 -0.000952016 12 1 0.002370668 -0.002342591 0.001802352 13 6 0.018296322 -0.003912156 -0.016969498 14 8 0.004650357 -0.004575195 0.004671653 15 6 -0.007286692 0.001854999 -0.008648628 16 6 0.019789586 0.003762365 -0.019038380 17 1 0.000432525 -0.000082773 -0.000461163 18 1 0.003379694 -0.000386671 0.001915153 19 8 0.003529614 0.003878712 0.006319019 20 1 0.001302445 0.000590062 -0.001433814 21 1 0.001228074 -0.000488818 -0.000904498 22 1 -0.003478634 0.001592916 0.003866480 23 1 -0.002878332 -0.002989876 0.003961451 ------------------------------------------------------------------- Cartesian Forces: Max 0.019789586 RMS 0.006622923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022734731 RMS 0.003596262 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.39D-02 DEPred=-1.66D-02 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 9.38D-01 DXNew= 1.4270D+00 2.8132D+00 Trust test= 8.35D-01 RLast= 9.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00538 0.01319 0.01451 0.01625 Eigenvalues --- 0.01685 0.01812 0.02256 0.02393 0.02727 Eigenvalues --- 0.02957 0.03285 0.03434 0.03751 0.04512 Eigenvalues --- 0.04833 0.05203 0.07226 0.07313 0.07718 Eigenvalues --- 0.07889 0.08104 0.08443 0.08616 0.08700 Eigenvalues --- 0.10332 0.10750 0.11029 0.11211 0.11339 Eigenvalues --- 0.11619 0.12775 0.13342 0.14964 0.15036 Eigenvalues --- 0.15786 0.19273 0.20113 0.23059 0.25467 Eigenvalues --- 0.25557 0.28710 0.29075 0.32437 0.33736 Eigenvalues --- 0.33960 0.33967 0.34014 0.34026 0.34191 Eigenvalues --- 0.34337 0.34357 0.34375 0.34963 0.35203 Eigenvalues --- 0.35859 0.38556 0.41847 0.42853 0.47464 Eigenvalues --- 0.546211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.33347906D-03 EMin= 3.37260649D-03 Quartic linear search produced a step of 0.02309. Iteration 1 RMS(Cart)= 0.04710014 RMS(Int)= 0.00142431 Iteration 2 RMS(Cart)= 0.00168831 RMS(Int)= 0.00042679 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00042678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042678 Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55160 0.01614 -0.00196 0.03867 0.03678 2.58838 R2 2.70492 0.00410 0.00125 0.01155 0.01282 2.71774 R3 2.05348 0.00125 0.00025 0.00543 0.00568 2.05916 R4 2.83910 0.00440 -0.00015 0.00505 0.00504 2.84414 R5 2.05177 0.00282 -0.00001 0.00775 0.00774 2.05951 R6 4.26672 0.02260 0.00000 0.00000 0.00000 4.26672 R7 2.91793 0.00406 -0.00025 0.00055 0.00074 2.91867 R8 2.09517 -0.00153 -0.00011 -0.00704 -0.00715 2.08802 R9 2.10759 -0.00126 0.00003 -0.00556 -0.00553 2.10206 R10 2.83952 0.00480 -0.00019 0.00444 0.00446 2.84398 R11 2.09474 -0.00168 -0.00012 -0.00757 -0.00769 2.08705 R12 2.10991 -0.00146 0.00006 -0.00589 -0.00583 2.10408 R13 2.54996 0.01634 -0.00197 0.04172 0.03971 2.58967 R14 2.04992 0.00308 0.00005 0.00908 0.00913 2.05905 R15 4.26486 0.02273 0.00000 0.00000 0.00000 4.26486 R16 2.05259 0.00134 0.00022 0.00543 0.00564 2.05824 R17 2.65599 0.00285 0.00081 0.01548 0.01648 2.67246 R18 2.58582 0.00349 -0.00128 0.01844 0.01692 2.60274 R19 2.02492 -0.00008 -0.00004 0.00078 0.00073 2.02565 R20 2.77794 -0.00478 -0.00005 -0.01782 -0.01798 2.75995 R21 2.06183 0.00052 -0.00043 -0.00239 -0.00282 2.05901 R22 2.06990 0.00086 -0.00036 -0.00076 -0.00112 2.06879 R23 2.77198 -0.00435 -0.00010 -0.01704 -0.01741 2.75458 R24 2.66144 0.00165 0.00077 0.01263 0.01338 2.67482 R25 2.02432 0.00013 0.00013 0.00301 0.00315 2.02746 A1 2.08360 -0.00133 0.00017 -0.01230 -0.01198 2.07162 A2 2.09151 0.00406 0.00093 0.03334 0.03386 2.12537 A3 2.09629 -0.00280 -0.00136 -0.02482 -0.02639 2.06990 A4 2.12443 -0.00034 0.00122 0.00127 0.00208 2.12651 A5 2.08580 0.00072 0.00062 0.02104 0.02128 2.10708 A6 1.68288 0.00203 -0.00154 0.00973 0.00831 1.69118 A7 2.05046 -0.00068 -0.00049 -0.02868 -0.02914 2.02131 A8 1.55844 -0.00063 -0.00171 0.01188 0.01001 1.56845 A9 1.66817 -0.00018 -0.00088 0.00466 0.00385 1.67202 A10 1.97656 0.00137 0.00020 0.00306 0.00309 1.97965 A11 1.95081 -0.00087 0.00027 -0.00729 -0.00695 1.94385 A12 1.87325 -0.00052 -0.00013 -0.00245 -0.00261 1.87065 A13 1.92181 -0.00013 0.00009 0.00462 0.00468 1.92649 A14 1.89274 0.00025 -0.00015 0.00894 0.00894 1.90168 A15 1.84210 -0.00018 -0.00033 -0.00729 -0.00770 1.83440 A16 1.98823 0.00106 0.00008 -0.00215 -0.00217 1.98606 A17 1.92317 -0.00010 0.00007 0.00256 0.00260 1.92577 A18 1.88645 0.00032 -0.00008 0.01258 0.01256 1.89902 A19 1.94908 -0.00074 0.00030 -0.00726 -0.00696 1.94212 A20 1.86459 -0.00039 -0.00014 0.00077 0.00067 1.86526 A21 1.84455 -0.00021 -0.00029 -0.00611 -0.00644 1.83811 A22 2.12272 -0.00032 0.00132 0.00435 0.00533 2.12805 A23 2.03429 -0.00041 -0.00056 -0.02412 -0.02463 2.00966 A24 1.61382 -0.00099 -0.00187 -0.00290 -0.00498 1.60884 A25 2.10083 0.00043 0.00066 0.01500 0.01538 2.11621 A26 1.64032 0.00214 -0.00113 0.01534 0.01447 1.65479 A27 1.66837 -0.00001 -0.00118 0.00670 0.00531 1.67368 A28 2.07549 -0.00130 0.00027 -0.00740 -0.00703 2.06845 A29 2.09810 -0.00271 -0.00134 -0.02600 -0.02748 2.07062 A30 2.09751 0.00395 0.00082 0.03047 0.03103 2.12853 A31 1.75140 0.00394 -0.00196 0.01610 0.01444 1.76584 A32 1.86856 -0.00040 -0.00014 0.00106 0.00068 1.86924 A33 1.49012 -0.00304 -0.00324 -0.06121 -0.06339 1.42672 A34 1.91912 -0.00141 0.00021 -0.00390 -0.00409 1.91503 A35 1.95574 0.00042 0.00027 0.00117 0.00069 1.95643 A36 2.32003 0.00121 0.00253 0.02571 0.02679 2.34683 A37 1.85628 0.00015 -0.00009 0.00483 0.00398 1.86026 A38 1.89301 -0.00071 -0.00001 -0.00467 -0.00430 1.88872 A39 1.87641 0.00054 -0.00057 0.00514 0.00451 1.88091 A40 1.83889 0.00260 0.00028 0.01803 0.01722 1.85611 A41 2.06500 -0.00170 0.00074 -0.01516 -0.01444 2.05055 A42 1.89308 -0.00093 -0.00014 -0.00844 -0.00833 1.88474 A43 1.88482 0.00074 -0.00033 0.00923 0.00898 1.89380 A44 1.88671 -0.00037 0.00062 -0.00073 -0.00025 1.88646 A45 1.66926 0.00408 -0.00181 0.02200 0.02071 1.68997 A46 1.55843 -0.00384 -0.00439 -0.07616 -0.07916 1.47928 A47 1.92366 -0.00175 0.00024 -0.00562 -0.00604 1.91762 A48 2.29630 0.00189 0.00273 0.03324 0.03401 2.33030 A49 1.96480 0.00038 0.00025 0.00216 0.00146 1.96626 A50 1.84897 0.00078 -0.00004 0.01018 0.00899 1.85796 D1 -0.48858 -0.00087 0.00311 -0.02435 -0.02132 -0.50989 D2 2.88503 0.00076 -0.00136 0.01176 0.01056 2.89559 D3 1.13720 -0.00040 0.00042 -0.00400 -0.00389 1.13331 D4 2.81715 -0.00014 0.00585 0.00416 0.01029 2.82744 D5 -0.09242 0.00148 0.00138 0.04027 0.04217 -0.05026 D6 -1.84025 0.00033 0.00316 0.02450 0.02772 -1.81254 D7 -0.00518 0.00020 0.00018 0.01056 0.01072 0.00553 D8 -2.98065 0.00021 0.00270 0.02757 0.02953 -2.95111 D9 2.97181 0.00013 -0.00250 -0.01246 -0.01414 2.95768 D10 -0.00365 0.00014 0.00002 0.00455 0.00468 0.00103 D11 0.46749 0.00142 -0.00297 0.02438 0.02144 0.48893 D12 2.65038 0.00163 -0.00249 0.02715 0.02455 2.67493 D13 -1.62091 0.00064 -0.00282 0.01305 0.01017 -1.61074 D14 -2.90163 0.00000 0.00168 -0.00480 -0.00276 -2.90439 D15 -0.71873 0.00021 0.00216 -0.00203 0.00035 -0.71839 D16 1.29316 -0.00078 0.00183 -0.01613 -0.01403 1.27913 D17 -1.22749 -0.00055 -0.00031 0.00546 0.00524 -1.22225 D18 0.95541 -0.00035 0.00017 0.00823 0.00835 0.96376 D19 2.96730 -0.00134 -0.00016 -0.00587 -0.00602 2.96127 D20 -0.87489 -0.00087 -0.00093 -0.03534 -0.03592 -0.91081 D21 1.10485 -0.00123 -0.00121 -0.03283 -0.03418 1.07067 D22 3.07038 -0.00112 -0.00205 -0.03780 -0.04060 3.02978 D23 1.25187 -0.00118 -0.00018 -0.03204 -0.03196 1.21990 D24 -3.05158 -0.00154 -0.00047 -0.02953 -0.03022 -3.08180 D25 -1.08605 -0.00144 -0.00131 -0.03450 -0.03664 -1.12269 D26 -2.97971 -0.00193 -0.00101 -0.05948 -0.06003 -3.03974 D27 -0.99997 -0.00229 -0.00130 -0.05696 -0.05829 -1.05826 D28 0.96556 -0.00219 -0.00214 -0.06194 -0.06471 0.90085 D29 -0.00507 -0.00008 -0.00008 -0.00493 -0.00496 -0.01003 D30 2.20118 -0.00033 0.00045 -0.01428 -0.01388 2.18730 D31 -2.07434 -0.00046 0.00010 -0.01316 -0.01309 -2.08743 D32 -2.20351 0.00013 -0.00065 -0.00126 -0.00181 -2.20532 D33 0.00274 -0.00011 -0.00013 -0.01061 -0.01072 -0.00798 D34 2.01040 -0.00024 -0.00048 -0.00949 -0.00994 2.00047 D35 2.07214 0.00028 -0.00022 -0.00006 -0.00019 2.07194 D36 -2.00479 0.00003 0.00031 -0.00940 -0.00911 -2.01390 D37 0.00287 -0.00010 -0.00004 -0.00829 -0.00832 -0.00545 D38 -0.46259 -0.00116 0.00318 -0.01041 -0.00730 -0.46989 D39 2.91829 0.00014 -0.00148 0.00977 0.00816 2.92644 D40 1.21658 0.00071 0.00097 0.00636 0.00727 1.22386 D41 -2.65522 -0.00127 0.00277 -0.00613 -0.00334 -2.65856 D42 0.72566 0.00003 -0.00189 0.01405 0.01211 0.73777 D43 -0.97604 0.00060 0.00057 0.01064 0.01123 -0.96482 D44 1.61913 -0.00040 0.00304 0.00449 0.00753 1.62665 D45 -1.28318 0.00090 -0.00162 0.02468 0.02298 -1.26020 D46 -2.98488 0.00146 0.00083 0.02126 0.02210 -2.96278 D47 0.49138 0.00053 -0.00337 0.00663 0.00327 0.49465 D48 -2.81628 -0.00013 -0.00595 -0.01588 -0.02205 -2.83833 D49 -2.89847 -0.00094 0.00116 -0.01962 -0.01856 -2.91703 D50 0.07705 -0.00160 -0.00143 -0.04214 -0.04388 0.03317 D51 -1.17307 0.00041 -0.00075 -0.00009 -0.00067 -1.17374 D52 1.80245 -0.00025 -0.00334 -0.02260 -0.02599 1.77647 D53 -3.01495 0.00069 -0.00051 -0.03122 -0.03151 -3.04646 D54 -1.01183 0.00067 -0.00123 -0.02835 -0.02963 -1.04147 D55 1.32037 0.00082 0.00016 -0.02210 -0.02139 1.29898 D56 -0.88663 0.00046 0.00036 -0.02570 -0.02533 -0.91197 D57 1.11648 0.00044 -0.00036 -0.02284 -0.02345 1.09302 D58 -2.83450 0.00059 0.00103 -0.01659 -0.01521 -2.84971 D59 1.22637 0.00123 0.00060 -0.00715 -0.00650 1.21987 D60 -3.05371 0.00121 -0.00012 -0.00428 -0.00462 -3.05832 D61 -0.72150 0.00136 0.00127 0.00197 0.00363 -0.71787 D62 1.84440 0.00148 -0.00003 0.03518 0.03445 1.87886 D63 -0.12008 0.00057 0.00102 0.02780 0.02836 -0.09172 D64 -2.88240 -0.00018 -0.00437 -0.02506 -0.02896 -2.91136 D65 -0.13033 0.00053 0.00068 0.03124 0.03193 -0.09841 D66 -1.93381 -0.00324 0.00236 0.00873 0.01086 -1.92295 D67 1.71644 -0.00434 -0.00324 -0.06115 -0.06559 1.65085 D68 1.75706 0.00426 -0.00158 0.04858 0.04707 1.80414 D69 -0.04641 0.00049 0.00010 0.02606 0.02601 -0.02040 D70 -2.67935 -0.00061 -0.00549 -0.04382 -0.05044 -2.72979 D71 -1.87230 0.00476 0.00403 0.10650 0.11152 -1.76078 D72 2.60741 0.00099 0.00571 0.08399 0.09045 2.69787 D73 -0.02552 -0.00012 0.00011 0.01410 0.01400 -0.01153 D74 2.25508 -0.00090 -0.00169 -0.06805 -0.06985 2.18523 D75 -1.77615 -0.00314 -0.00116 -0.08668 -0.08771 -1.86387 D76 0.23092 -0.00081 -0.00166 -0.06525 -0.06688 0.16404 D77 -0.25648 0.00090 0.00173 0.07896 0.08092 -0.17556 D78 -2.28060 0.00084 0.00167 0.07919 0.08117 -2.19944 D79 1.74477 0.00311 0.00106 0.09774 0.09890 1.84366 D80 -1.75597 -0.00217 -0.00112 -0.07542 -0.07599 -1.83196 D81 0.19283 -0.00124 -0.00117 -0.06806 -0.06881 0.12402 D82 2.92880 0.00026 0.00445 -0.00197 0.00140 2.93020 Item Value Threshold Converged? Maximum Force 0.015841 0.000450 NO RMS Force 0.002513 0.000300 NO Maximum Displacement 0.307447 0.001800 NO RMS Displacement 0.047247 0.001200 NO Predicted change in Energy=-3.672936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610969 -0.678986 1.500770 2 6 0 -1.103539 -1.302088 0.384876 3 6 0 -2.141690 -0.655697 -0.492399 4 6 0 -2.089611 0.887759 -0.470203 5 6 0 -1.022750 1.446338 0.432422 6 6 0 -0.564968 0.758230 1.525545 7 1 0 -0.093274 -1.230968 2.284775 8 1 0 -0.948346 -2.369488 0.228886 9 1 0 -2.079686 -1.027897 -1.530908 10 1 0 -1.993467 1.283389 -1.496834 11 1 0 -0.823497 2.510581 0.310274 12 1 0 -0.013529 1.249132 2.326312 13 6 0 0.626385 0.742937 -0.938356 14 8 0 1.773101 1.072296 -0.179049 15 6 0 2.324073 -0.188019 0.311981 16 6 0 0.513014 -0.626004 -1.039048 17 1 0 3.368253 -0.245418 0.006067 18 1 0 2.107037 -0.252755 1.383051 19 8 0 1.595460 -1.248735 -0.372689 20 1 0 -3.064420 1.274435 -0.096097 21 1 0 -3.136920 -0.989044 -0.123966 22 1 0 0.280430 1.570216 -1.525686 23 1 0 0.029996 -1.277617 -1.741318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369709 0.000000 3 C 2.513240 1.505055 0.000000 4 C 2.919900 2.549300 1.544494 0.000000 5 C 2.414112 2.750025 2.554579 1.504970 0.000000 6 C 1.438166 2.415802 2.925293 2.514821 1.370393 7 H 1.089658 2.152978 3.498520 4.008027 3.385722 8 H 2.142267 1.089844 2.209390 3.521487 3.821975 9 H 3.386730 2.167549 1.104934 2.189734 3.330708 10 H 3.840293 3.319261 2.188816 1.104417 2.165842 11 H 3.411127 3.823668 3.522390 2.201304 1.089602 12 H 2.180847 3.386151 4.012801 3.501600 2.155049 13 C 3.082572 2.987593 3.133257 2.759851 2.256867 14 O 3.401848 3.772370 4.290657 3.878063 2.886275 15 C 3.204488 3.604857 4.561666 4.609742 3.726507 16 C 2.777918 2.257852 2.710565 3.064103 2.969579 17 H 4.272742 4.610528 5.547636 5.594569 4.724904 18 H 2.753740 3.522109 4.661690 4.727280 3.685943 19 O 2.950049 2.803809 3.785804 4.260735 3.842739 20 H 3.519271 3.273357 2.175752 1.113430 2.115963 21 H 3.019327 2.119329 1.112360 2.176953 3.272670 22 H 3.874654 3.716954 3.448048 2.682701 2.355379 23 H 3.358620 2.409606 2.581241 3.285928 3.640515 6 7 8 9 10 6 C 0.000000 7 H 2.180788 0.000000 8 H 3.407481 2.500811 0.000000 9 H 3.850523 4.306566 2.485291 0.000000 10 H 3.383959 4.922733 4.172996 2.313145 0.000000 11 H 2.148128 4.293142 4.882344 4.181960 2.477997 12 H 1.089172 2.481730 4.285730 4.932748 4.305551 13 C 2.736853 3.847439 3.678236 3.287825 2.732693 14 O 2.910472 3.854713 4.406649 4.591547 3.996018 15 C 3.273330 3.289867 3.933756 4.847136 4.906935 16 C 3.107297 3.432400 2.604413 2.669370 3.183991 17 H 4.334322 4.259810 4.816050 5.714420 5.774427 18 H 2.860421 2.571259 3.892045 5.159520 5.240955 19 O 3.506943 3.148690 2.844104 3.859655 4.533845 20 H 3.023814 4.557775 4.226294 2.886022 1.763260 21 H 3.519772 3.889003 2.611511 1.760324 2.890709 22 H 3.268644 4.744039 4.484382 3.510038 2.292097 23 H 3.895003 4.028250 2.455817 2.134805 3.273061 11 12 13 14 15 11 H 0.000000 12 H 2.512312 0.000000 13 C 2.604956 3.365082 0.000000 14 O 3.008392 3.082232 1.414207 0.000000 15 C 4.146039 3.404015 2.304814 1.460505 0.000000 16 C 3.666755 3.888320 1.377313 2.282901 2.301531 17 H 5.025817 4.365050 3.063759 2.077293 1.089582 18 H 4.168321 2.764454 2.927911 2.075435 1.094754 19 O 4.522194 4.014073 2.286010 2.335859 1.457658 20 H 2.591318 3.895720 3.822818 4.842453 5.598318 21 H 4.217566 4.557287 4.222021 5.325455 5.536618 22 H 2.339592 3.876518 1.071929 2.071093 3.262651 23 H 4.391801 4.788733 2.254566 3.316804 3.265892 16 17 18 19 20 16 C 0.000000 17 H 3.064229 0.000000 18 H 2.923489 1.867299 0.000000 19 O 1.415456 2.071930 2.082381 0.000000 20 H 4.159191 6.610573 5.591436 5.306352 0.000000 21 H 3.780370 6.548829 5.505661 4.746022 2.264811 22 H 2.261480 3.895824 3.888505 3.317407 3.649552 23 H 1.072888 3.906756 3.889231 2.079580 4.335336 21 22 23 21 H 0.000000 22 H 4.493652 0.000000 23 H 3.567697 2.866943 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 0.568896 0.607518 1.502375 2 6 0 0.977804 1.355509 0.430271 3 6 0 2.024522 0.859679 -0.530835 4 6 0 2.076953 -0.679992 -0.640963 5 6 0 1.083371 -1.386018 0.241793 6 6 0 0.620354 -0.826345 1.403842 7 1 0 0.044075 1.053786 2.346628 8 1 0 0.745797 2.418786 0.372187 9 1 0 1.900106 1.312956 -1.530805 10 1 0 1.970443 -0.993308 -1.694635 11 1 0 0.951676 -2.447474 0.033943 12 1 0 0.132464 -1.420451 2.175397 13 6 0 -0.657812 -0.686510 -1.012168 14 8 0 -1.751587 -1.158186 -0.249829 15 6 0 -2.367725 0.014547 0.365106 16 6 0 -0.640265 0.690610 -0.997195 17 1 0 -3.423798 0.024382 0.097146 18 1 0 -2.116864 0.003670 1.430675 19 8 0 -1.737201 1.177627 -0.246820 20 1 0 3.088419 -1.027727 -0.331539 21 1 0 3.007836 1.229534 -0.165260 22 1 0 -0.278635 -1.435029 -1.679234 23 1 0 -0.227811 1.431359 -1.654661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098071 1.0820606 0.9990852 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 381.6898821624 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013551 -0.001432 0.004064 Ang= 1.63 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) = -0.118872672092E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002891811 -0.003967031 -0.006405493 2 6 -0.009250411 -0.002200856 0.017645309 3 6 -0.002150697 0.001631612 0.001905635 4 6 -0.002179022 -0.001273753 0.001448089 5 6 -0.008734824 0.001812507 0.018849192 6 6 -0.004383528 0.004713553 -0.006990441 7 1 -0.000903587 0.000729928 -0.001944672 8 1 -0.001259629 0.000114642 0.000699211 9 1 -0.000140493 -0.000183295 -0.000506280 10 1 0.000071787 0.000151591 -0.000595497 11 1 -0.000761510 -0.000076664 0.001630672 12 1 -0.000797629 -0.000422841 -0.001936430 13 6 0.018851588 -0.014134822 -0.012692044 14 8 -0.002662960 -0.002982787 -0.001333944 15 6 -0.004988943 0.001477479 -0.003413828 16 6 0.021169257 0.012698440 -0.011649026 17 1 0.002900892 -0.000032365 -0.000442985 18 1 0.001265106 -0.000661478 0.001894079 19 8 -0.002815685 0.003448189 -0.000664607 20 1 0.000008044 -0.000104891 -0.000479264 21 1 -0.000172704 0.000032330 0.000039173 22 1 -0.000470351 -0.000557935 0.001998092 23 1 0.000297112 -0.000211551 0.002945057 ------------------------------------------------------------------- Cartesian Forces: Max 0.021169257 RMS 0.006130384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021151400 RMS 0.002895159 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.12D-03 DEPred=-3.67D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 2.4000D+00 1.1403D+00 Trust test= 8.50D-01 RLast= 3.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00535 0.01275 0.01370 0.01623 Eigenvalues --- 0.01656 0.01788 0.02134 0.02244 0.02749 Eigenvalues --- 0.02856 0.03255 0.03391 0.03844 0.04538 Eigenvalues --- 0.04810 0.05164 0.07014 0.07265 0.07655 Eigenvalues --- 0.07735 0.07968 0.08136 0.08580 0.08632 Eigenvalues --- 0.10160 0.10803 0.10993 0.11216 0.11480 Eigenvalues --- 0.11719 0.12816 0.13243 0.14936 0.14995 Eigenvalues --- 0.15756 0.20032 0.20125 0.23823 0.25513 Eigenvalues --- 0.25550 0.29065 0.30841 0.33564 0.33875 Eigenvalues --- 0.33900 0.33966 0.34004 0.34166 0.34206 Eigenvalues --- 0.34338 0.34360 0.34860 0.35202 0.35469 Eigenvalues --- 0.35877 0.38667 0.41513 0.42967 0.48447 Eigenvalues --- 0.657401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86090895D-03 EMin= 3.37396687D-03 Quartic linear search produced a step of 0.00847. Iteration 1 RMS(Cart)= 0.02976960 RMS(Int)= 0.00053446 Iteration 2 RMS(Cart)= 0.00067017 RMS(Int)= 0.00015935 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015935 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58838 -0.00949 0.00031 -0.01982 -0.01951 2.56887 R2 2.71774 0.00035 0.00011 0.00667 0.00670 2.72444 R3 2.05916 -0.00220 0.00005 -0.00419 -0.00414 2.05501 R4 2.84414 0.00081 0.00004 0.01357 0.01361 2.85775 R5 2.05951 -0.00039 0.00007 0.00154 0.00161 2.06111 R6 4.26672 0.02096 0.00000 0.00000 0.00000 4.26672 R7 2.91867 -0.00159 0.00001 -0.00332 -0.00316 2.91551 R8 2.08802 0.00053 -0.00006 0.00136 0.00130 2.08932 R9 2.10206 0.00016 -0.00005 0.00095 0.00091 2.10296 R10 2.84398 0.00113 0.00004 0.01262 0.01278 2.85676 R11 2.08705 0.00061 -0.00007 0.00148 0.00141 2.08846 R12 2.10408 -0.00020 -0.00005 -0.00011 -0.00016 2.10392 R13 2.58967 -0.01081 0.00034 -0.02170 -0.02143 2.56824 R14 2.05905 -0.00040 0.00008 0.00181 0.00189 2.06094 R15 4.26486 0.02115 0.00000 0.00000 0.00000 4.26486 R16 2.05824 -0.00202 0.00005 -0.00374 -0.00369 2.05454 R17 2.67246 -0.00346 0.00014 -0.00549 -0.00529 2.66718 R18 2.60274 -0.00828 0.00014 -0.02810 -0.02800 2.57474 R19 2.02565 -0.00137 0.00001 -0.00442 -0.00441 2.02124 R20 2.75995 -0.00339 -0.00015 -0.00795 -0.00808 2.75187 R21 2.05901 0.00291 -0.00002 0.00780 0.00778 2.06679 R22 2.06879 0.00164 -0.00001 0.00450 0.00449 2.07328 R23 2.75458 -0.00276 -0.00015 -0.00652 -0.00673 2.74785 R24 2.67482 -0.00372 0.00011 -0.00663 -0.00656 2.66826 R25 2.02746 -0.00193 0.00003 -0.00552 -0.00550 2.02197 A1 2.07162 0.00118 -0.00010 -0.00223 -0.00229 2.06933 A2 2.12537 -0.00110 0.00029 0.00475 0.00497 2.13034 A3 2.06990 -0.00002 -0.00022 -0.00488 -0.00517 2.06473 A4 2.12651 -0.00104 0.00002 -0.00183 -0.00184 2.12467 A5 2.10708 0.00075 0.00018 0.00392 0.00398 2.11106 A6 1.69118 -0.00144 0.00007 -0.00979 -0.00966 1.68152 A7 2.02131 0.00003 -0.00025 -0.00794 -0.00834 2.01297 A8 1.56845 0.00300 0.00008 0.02228 0.02218 1.59063 A9 1.67202 -0.00047 0.00003 0.01110 0.01135 1.68337 A10 1.97965 -0.00057 0.00003 -0.00230 -0.00238 1.97726 A11 1.94385 0.00013 -0.00006 0.00236 0.00236 1.94621 A12 1.87065 0.00033 -0.00002 0.00207 0.00206 1.87271 A13 1.92649 0.00032 0.00004 0.00048 0.00051 1.92700 A14 1.90168 -0.00005 0.00008 0.00073 0.00089 1.90258 A15 1.83440 -0.00012 -0.00007 -0.00341 -0.00350 1.83091 A16 1.98606 -0.00055 -0.00002 -0.00610 -0.00609 1.97997 A17 1.92577 0.00028 0.00002 -0.00071 -0.00071 1.92506 A18 1.89902 -0.00011 0.00011 0.00270 0.00283 1.90184 A19 1.94212 0.00024 -0.00006 0.00175 0.00166 1.94378 A20 1.86526 0.00032 0.00001 0.00633 0.00635 1.87161 A21 1.83811 -0.00017 -0.00005 -0.00350 -0.00356 1.83455 A22 2.12805 -0.00079 0.00005 0.00080 0.00079 2.12884 A23 2.00966 0.00019 -0.00021 -0.00313 -0.00337 2.00629 A24 1.60884 0.00234 -0.00004 0.00448 0.00438 1.61322 A25 2.11621 0.00033 0.00013 -0.00256 -0.00254 2.11367 A26 1.65479 -0.00101 0.00012 0.00307 0.00317 1.65797 A27 1.67368 -0.00022 0.00004 0.01162 0.01174 1.68542 A28 2.06845 0.00130 -0.00006 0.00161 0.00151 2.06996 A29 2.07062 0.00000 -0.00023 -0.00621 -0.00650 2.06412 A30 2.12853 -0.00128 0.00026 0.00163 0.00184 2.13037 A31 1.76584 0.00053 0.00012 -0.00021 0.00007 1.76592 A32 1.86924 -0.00079 0.00001 0.00385 0.00362 1.87286 A33 1.42672 -0.00023 -0.00054 -0.03560 -0.03585 1.39087 A34 1.91503 0.00059 -0.00003 0.00368 0.00351 1.91854 A35 1.95643 -0.00085 0.00001 -0.00406 -0.00429 1.95213 A36 2.34683 0.00047 0.00023 0.01350 0.01339 2.36021 A37 1.86026 0.00049 0.00003 0.00146 0.00115 1.86141 A38 1.88872 0.00057 -0.00004 -0.00035 -0.00035 1.88836 A39 1.88091 0.00106 0.00004 0.00806 0.00826 1.88917 A40 1.85611 -0.00193 0.00015 -0.00156 -0.00184 1.85427 A41 2.05055 -0.00104 -0.00012 -0.00978 -0.00990 2.04065 A42 1.88474 0.00084 -0.00007 0.00044 0.00042 1.88517 A43 1.89380 0.00035 0.00008 0.00375 0.00395 1.89775 A44 1.88646 -0.00121 0.00000 0.00202 0.00179 1.88825 A45 1.68997 0.00140 0.00018 0.01172 0.01204 1.70201 A46 1.47928 -0.00070 -0.00067 -0.04976 -0.04989 1.42938 A47 1.91762 0.00044 -0.00005 0.00373 0.00343 1.92105 A48 2.33030 0.00087 0.00029 0.01886 0.01846 2.34877 A49 1.96626 -0.00102 0.00001 -0.00649 -0.00661 1.95965 A50 1.85796 0.00054 0.00008 0.00312 0.00262 1.86058 D1 -0.50989 -0.00063 -0.00018 -0.01338 -0.01359 -0.52348 D2 2.89559 0.00057 0.00009 0.01458 0.01469 2.91028 D3 1.13331 0.00185 -0.00003 0.00662 0.00636 1.13967 D4 2.82744 -0.00100 0.00009 0.00117 0.00131 2.82876 D5 -0.05026 0.00020 0.00036 0.02914 0.02959 -0.02067 D6 -1.81254 0.00148 0.00023 0.02118 0.02126 -1.79128 D7 0.00553 -0.00008 0.00009 -0.00079 -0.00071 0.00482 D8 -2.95111 -0.00009 0.00025 0.01647 0.01670 -2.93442 D9 2.95768 0.00015 -0.00012 -0.01379 -0.01390 2.94377 D10 0.00103 0.00014 0.00004 0.00347 0.00350 0.00453 D11 0.48893 0.00018 0.00018 0.01665 0.01684 0.50576 D12 2.67493 0.00027 0.00021 0.01739 0.01754 2.69248 D13 -1.61074 0.00038 0.00009 0.01573 0.01578 -1.59496 D14 -2.90439 -0.00085 -0.00002 -0.00838 -0.00825 -2.91264 D15 -0.71839 -0.00076 0.00000 -0.00764 -0.00754 -0.72593 D16 1.27913 -0.00066 -0.00012 -0.00930 -0.00931 1.26982 D17 -1.22225 0.00009 0.00004 0.01440 0.01451 -1.20773 D18 0.96376 0.00017 0.00007 0.01514 0.01522 0.97898 D19 2.96127 0.00028 -0.00005 0.01347 0.01345 2.97473 D20 -0.91081 0.00034 -0.00030 -0.03266 -0.03286 -0.94367 D21 1.07067 0.00106 -0.00029 -0.02327 -0.02363 1.04704 D22 3.02978 -0.00010 -0.00034 -0.03497 -0.03565 2.99413 D23 1.21990 -0.00039 -0.00027 -0.03208 -0.03236 1.18754 D24 -3.08180 0.00033 -0.00026 -0.02269 -0.02314 -3.10494 D25 -1.12269 -0.00084 -0.00031 -0.03439 -0.03515 -1.15784 D26 -3.03974 -0.00005 -0.00051 -0.03706 -0.03733 -3.07707 D27 -1.05826 0.00067 -0.00049 -0.02767 -0.02810 -1.08636 D28 0.90085 -0.00049 -0.00055 -0.03937 -0.04012 0.86073 D29 -0.01003 -0.00017 -0.00004 -0.00724 -0.00726 -0.01730 D30 2.18730 -0.00004 -0.00012 -0.01020 -0.01032 2.17698 D31 -2.08743 -0.00015 -0.00011 -0.01325 -0.01337 -2.10080 D32 -2.20532 -0.00016 -0.00002 -0.00900 -0.00897 -2.21429 D33 -0.00798 -0.00003 -0.00009 -0.01196 -0.01203 -0.02001 D34 2.00047 -0.00014 -0.00008 -0.01501 -0.01508 1.98538 D35 2.07194 -0.00015 0.00000 -0.00559 -0.00556 2.06638 D36 -2.01390 -0.00003 -0.00008 -0.00855 -0.00862 -2.02252 D37 -0.00545 -0.00014 -0.00007 -0.01160 -0.01167 -0.01712 D38 -0.46989 -0.00014 -0.00006 -0.00529 -0.00536 -0.47524 D39 2.92644 0.00094 0.00007 0.01598 0.01602 2.94246 D40 1.22386 0.00005 0.00006 0.00127 0.00127 1.22513 D41 -2.65856 -0.00028 -0.00003 -0.00095 -0.00095 -2.65951 D42 0.73777 0.00080 0.00010 0.02032 0.02042 0.75819 D43 -0.96482 -0.00009 0.00010 0.00561 0.00568 -0.95914 D44 1.62665 -0.00038 0.00006 -0.00127 -0.00118 1.62547 D45 -1.26020 0.00069 0.00019 0.02000 0.02019 -1.24001 D46 -2.96278 -0.00020 0.00019 0.00529 0.00545 -2.95734 D47 0.49465 0.00072 0.00003 0.01160 0.01167 0.50632 D48 -2.83833 0.00089 -0.00019 -0.00713 -0.00736 -2.84568 D49 -2.91703 -0.00045 -0.00016 -0.01099 -0.01108 -2.92811 D50 0.03317 -0.00028 -0.00037 -0.02972 -0.03010 0.00307 D51 -1.17374 -0.00129 -0.00001 0.00423 0.00433 -1.16940 D52 1.77647 -0.00112 -0.00022 -0.01451 -0.01469 1.76178 D53 -3.04646 -0.00058 -0.00027 -0.03607 -0.03620 -3.08266 D54 -1.04147 0.00002 -0.00025 -0.03070 -0.03097 -1.07244 D55 1.29898 0.00037 -0.00018 -0.02639 -0.02644 1.27254 D56 -0.91197 -0.00119 -0.00021 -0.03440 -0.03452 -0.94649 D57 1.09302 -0.00059 -0.00020 -0.02903 -0.02929 1.06374 D58 -2.84971 -0.00024 -0.00013 -0.02472 -0.02476 -2.87447 D59 1.21987 -0.00106 -0.00006 -0.03456 -0.03454 1.18533 D60 -3.05832 -0.00046 -0.00004 -0.02919 -0.02931 -3.08763 D61 -0.71787 -0.00011 0.00003 -0.02489 -0.02478 -0.74265 D62 1.87886 -0.00010 0.00029 0.01980 0.01992 1.89878 D63 -0.09172 0.00032 0.00024 0.01423 0.01452 -0.07720 D64 -2.91136 -0.00029 -0.00025 -0.01983 -0.01981 -2.93117 D65 -0.09841 0.00074 0.00027 0.03316 0.03340 -0.06501 D66 -1.92295 -0.00051 0.00009 0.01718 0.01722 -1.90573 D67 1.65085 -0.00108 -0.00056 -0.02832 -0.02934 1.62150 D68 1.80414 0.00123 0.00040 0.03644 0.03684 1.84098 D69 -0.02040 -0.00001 0.00022 0.02046 0.02066 0.00026 D70 -2.72979 -0.00059 -0.00043 -0.02504 -0.02590 -2.75569 D71 -1.76078 0.00169 0.00094 0.07574 0.07700 -1.68378 D72 2.69787 0.00044 0.00077 0.05976 0.06082 2.75868 D73 -0.01153 -0.00013 0.00012 0.01426 0.01426 0.00273 D74 2.18523 -0.00049 -0.00059 -0.04306 -0.04370 2.14153 D75 -1.86387 -0.00070 -0.00074 -0.05007 -0.05076 -1.91462 D76 0.16404 -0.00076 -0.00057 -0.04260 -0.04309 0.12095 D77 -0.17556 0.00075 0.00069 0.05434 0.05488 -0.12068 D78 -2.19944 0.00066 0.00069 0.05532 0.05601 -2.14343 D79 1.84366 0.00115 0.00084 0.06473 0.06546 1.90913 D80 -1.83196 0.00028 -0.00064 -0.05490 -0.05545 -1.88741 D81 0.12402 -0.00031 -0.00058 -0.04651 -0.04714 0.07688 D82 2.93020 0.00056 0.00001 -0.00494 -0.00550 2.92470 Item Value Threshold Converged? Maximum Force 0.011234 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.183560 0.001800 NO RMS Displacement 0.029739 0.001200 NO Predicted change in Energy=-9.983027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635536 -0.695318 1.489393 2 6 0 -1.118798 -1.303592 0.373871 3 6 0 -2.161333 -0.646081 -0.502327 4 6 0 -2.094905 0.895113 -0.477620 5 6 0 -1.017802 1.436137 0.434785 6 6 0 -0.579790 0.744992 1.519907 7 1 0 -0.117787 -1.247956 2.269847 8 1 0 -0.984266 -2.374355 0.215808 9 1 0 -2.109569 -1.017593 -1.542372 10 1 0 -1.989347 1.290801 -1.504107 11 1 0 -0.816662 2.502623 0.327240 12 1 0 -0.018567 1.221687 2.319802 13 6 0 0.631476 0.723403 -0.930989 14 8 0 1.776410 1.079440 -0.186381 15 6 0 2.358849 -0.162377 0.302753 16 6 0 0.533274 -0.633164 -1.011439 17 1 0 3.391464 -0.218745 -0.053202 18 1 0 2.204173 -0.210231 1.387871 19 8 0 1.607868 -1.238353 -0.323910 20 1 0 -3.068006 1.293445 -0.111632 21 1 0 -3.158632 -0.971907 -0.131320 22 1 0 0.254518 1.547089 -1.499740 23 1 0 0.044050 -1.312459 -1.677829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359385 0.000000 3 C 2.509467 1.512257 0.000000 4 C 2.920337 2.551886 1.542822 0.000000 5 C 2.408615 2.742267 2.553718 1.511735 0.000000 6 C 1.441711 2.408448 2.919895 2.511618 1.359054 7 H 1.087466 2.144725 3.496181 4.006284 3.373698 8 H 2.136070 1.090695 2.210913 3.521900 3.816926 9 H 3.386477 2.176099 1.105619 2.189145 3.334951 10 H 3.839077 3.318966 2.187385 1.105164 2.173552 11 H 3.407379 3.818472 3.522876 2.205854 1.090603 12 H 2.178334 3.372565 4.005548 3.499058 2.144236 13 C 3.078366 2.979065 3.139908 2.769148 2.256867 14 O 3.431540 3.791431 4.310808 3.886628 2.884563 15 C 3.264732 3.660799 4.616726 4.643618 3.738242 16 C 2.761184 2.257852 2.742310 3.086732 2.963007 17 H 4.338599 4.658513 5.587296 5.614361 4.734806 18 H 2.882630 3.642220 4.777075 4.814967 3.741660 19 O 2.935270 2.815290 3.819619 4.276193 3.823958 20 H 3.526382 3.283249 2.176341 1.113347 2.126563 21 H 3.011515 2.127476 1.112841 2.176511 3.271438 22 H 3.841288 3.677335 3.411914 2.643783 2.318080 23 H 3.297574 2.358340 2.586422 3.299849 3.625665 6 7 8 9 10 6 C 0.000000 7 H 2.178921 0.000000 8 H 3.405084 2.497727 0.000000 9 H 3.850257 4.307351 2.489639 0.000000 10 H 3.380743 4.918410 4.171530 2.311839 0.000000 11 H 2.137249 4.281237 4.881129 4.190343 2.489485 12 H 1.087218 2.472140 4.276784 4.929813 4.302446 13 C 2.733958 3.833146 3.677210 3.304268 2.742101 14 O 2.928302 3.877861 4.439795 4.619209 3.995248 15 C 3.307625 3.343899 4.009591 4.909443 4.927806 16 C 3.089650 3.401278 2.615493 2.722919 3.210604 17 H 4.378849 4.332513 4.885287 5.754750 5.773819 18 H 2.946240 2.691886 4.027816 5.276980 5.310578 19 O 3.481259 3.115374 2.881137 3.918254 4.552959 20 H 3.025548 4.564423 4.231069 2.882103 1.761391 21 H 3.510657 3.884398 2.610599 1.758888 2.893375 22 H 3.233837 4.707512 4.455941 3.488311 2.258458 23 H 3.853284 3.951519 2.402273 2.177928 3.307846 11 12 13 14 15 11 H 0.000000 12 H 2.499612 0.000000 13 C 2.616461 3.352386 0.000000 14 O 3.002212 3.085957 1.411410 0.000000 15 C 4.145684 3.411191 2.300118 1.456227 0.000000 16 C 3.667090 3.852554 1.362495 2.271370 2.298144 17 H 5.025824 4.397079 3.045601 2.076396 1.093698 18 H 4.196422 2.803472 2.953330 2.079543 1.097131 19 O 4.505245 3.960593 2.273845 2.327978 1.454098 20 H 2.592927 3.900783 3.831770 4.849717 5.633994 21 H 4.215146 4.547512 4.228294 5.344688 5.593420 22 H 2.323430 3.843093 1.069595 2.063920 3.255682 23 H 4.394994 4.733590 2.246681 3.308575 3.256330 16 17 18 19 20 16 C 0.000000 17 H 3.042896 0.000000 18 H 2.954228 1.867197 0.000000 19 O 1.411985 2.072220 2.083940 0.000000 20 H 4.182187 6.634372 5.683786 5.321546 0.000000 21 H 3.810449 6.593717 5.625634 4.777824 2.267249 22 H 2.251587 3.879571 3.902259 3.312524 3.609757 23 H 1.069979 3.878247 3.908906 2.069810 4.350701 21 22 23 21 H 0.000000 22 H 4.457298 0.000000 23 H 3.572791 2.872808 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 0.591049 0.666431 1.472322 2 6 0 1.002654 1.362767 0.379790 3 6 0 2.054362 0.818371 -0.560670 4 6 0 2.079715 -0.723067 -0.620890 5 6 0 1.065304 -1.377288 0.289224 6 6 0 0.621293 -0.774128 1.423278 7 1 0 0.066162 1.143319 2.296733 8 1 0 0.800373 2.430431 0.286033 9 1 0 1.948439 1.242201 -1.576319 10 1 0 1.965771 -1.067884 -1.664684 11 1 0 0.924140 -2.446551 0.127470 12 1 0 0.114319 -1.326843 2.210378 13 6 0 -0.664835 -0.692414 -0.987889 14 8 0 -1.763055 -1.157225 -0.232945 15 6 0 -2.402187 0.018508 0.341299 16 6 0 -0.649334 0.669977 -0.994575 17 1 0 -3.446907 0.031523 0.017933 18 1 0 -2.216902 0.016429 1.422669 19 8 0 -1.735817 1.170565 -0.244464 20 1 0 3.085527 -1.081061 -0.305098 21 1 0 3.041780 1.183319 -0.199792 22 1 0 -0.257855 -1.459517 -1.612351 23 1 0 -0.221989 1.412977 -1.635029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9296207 1.0731144 0.9893422 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 381.5745900165 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.014448 0.000229 0.003523 Ang= 1.70 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) = -0.128392938501E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983503 0.000547904 0.000042086 2 6 -0.019548413 -0.007247631 0.010510725 3 6 0.000645322 -0.000034925 0.002444422 4 6 0.000614010 -0.000219055 0.002209832 5 6 -0.018749900 0.008441977 0.011265558 6 6 0.000146385 -0.000776516 0.000346089 7 1 -0.000277017 0.000002436 -0.000731389 8 1 -0.000769628 0.000372854 0.000241561 9 1 0.000505708 -0.000085192 0.000190936 10 1 0.000423357 0.000203406 -0.000000666 11 1 -0.000544947 -0.000213006 0.000582701 12 1 -0.000353830 0.000188408 -0.000435033 13 6 0.018281459 -0.001340375 -0.013730432 14 8 -0.000355077 0.000379932 0.000478572 15 6 -0.001521338 0.000891704 -0.000678462 16 6 0.017681837 0.000266847 -0.013491275 17 1 0.001602350 0.000105576 -0.000048796 18 1 0.000515749 -0.000422850 0.000427708 19 8 -0.000360936 -0.000616109 -0.000317702 20 1 0.000782650 -0.000069579 0.000006683 21 1 0.000630095 -0.000084755 0.000320423 22 1 -0.000140584 0.000605357 -0.000190698 23 1 -0.000190754 -0.000896408 0.000557156 ------------------------------------------------------------------- Cartesian Forces: Max 0.019548413 RMS 0.005570891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022905575 RMS 0.002687037 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -9.52D-04 DEPred=-9.98D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.4000D+00 8.0169D-01 Trust test= 9.54D-01 RLast= 2.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00524 0.01183 0.01359 0.01638 Eigenvalues --- 0.01648 0.01778 0.02083 0.02189 0.02741 Eigenvalues --- 0.02783 0.03239 0.03380 0.03961 0.04551 Eigenvalues --- 0.04804 0.05197 0.06798 0.07233 0.07533 Eigenvalues --- 0.07622 0.07950 0.08117 0.08570 0.08600 Eigenvalues --- 0.10101 0.10914 0.11027 0.11110 0.11478 Eigenvalues --- 0.11720 0.12699 0.13077 0.14917 0.14979 Eigenvalues --- 0.15746 0.20087 0.20266 0.24947 0.25537 Eigenvalues --- 0.25727 0.29056 0.32299 0.33485 0.33818 Eigenvalues --- 0.33966 0.33982 0.34020 0.34171 0.34273 Eigenvalues --- 0.34339 0.34363 0.34967 0.35197 0.35323 Eigenvalues --- 0.38248 0.38696 0.42954 0.43781 0.48214 Eigenvalues --- 0.658451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.69957559D-04 EMin= 3.37853369D-03 Quartic linear search produced a step of 0.01968. Iteration 1 RMS(Cart)= 0.01446190 RMS(Int)= 0.00010917 Iteration 2 RMS(Cart)= 0.00014957 RMS(Int)= 0.00004300 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004300 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56887 0.00046 -0.00038 -0.00307 -0.00346 2.56540 R2 2.72444 0.00079 0.00013 0.00067 0.00082 2.72526 R3 2.05501 -0.00066 -0.00008 -0.00317 -0.00325 2.05176 R4 2.85775 -0.00254 0.00027 -0.00523 -0.00498 2.85277 R5 2.06111 -0.00050 0.00003 -0.00104 -0.00101 2.06011 R6 4.26672 0.02251 0.00000 0.00000 0.00000 4.26672 R7 2.91551 0.00137 -0.00006 -0.00257 -0.00265 2.91287 R8 2.08932 -0.00013 0.00003 0.00040 0.00042 2.08974 R9 2.10296 -0.00043 0.00002 -0.00082 -0.00081 2.10216 R10 2.85676 -0.00201 0.00025 -0.00514 -0.00489 2.85187 R11 2.08846 0.00011 0.00003 0.00118 0.00121 2.08966 R12 2.10392 -0.00071 0.00000 -0.00193 -0.00193 2.10199 R13 2.56824 0.00039 -0.00042 -0.00255 -0.00295 2.56529 R14 2.06094 -0.00037 0.00004 -0.00063 -0.00059 2.06035 R15 4.26486 0.02291 0.00000 0.00000 0.00000 4.26486 R16 2.05454 -0.00042 -0.00007 -0.00236 -0.00243 2.05211 R17 2.66718 -0.00032 -0.00010 -0.00244 -0.00254 2.66464 R18 2.57474 0.00412 -0.00055 0.01992 0.01939 2.59413 R19 2.02124 0.00062 -0.00009 0.00098 0.00090 2.02214 R20 2.75187 0.00068 -0.00016 -0.00095 -0.00111 2.75076 R21 2.06679 0.00152 0.00015 0.00692 0.00707 2.07386 R22 2.07328 0.00037 0.00009 0.00245 0.00253 2.07581 R23 2.74785 0.00140 -0.00013 0.00100 0.00085 2.74870 R24 2.66826 -0.00036 -0.00013 -0.00290 -0.00303 2.66523 R25 2.02197 0.00031 -0.00011 -0.00034 -0.00045 2.02152 A1 2.06933 0.00088 -0.00005 0.00052 0.00043 2.06977 A2 2.13034 -0.00085 0.00010 -0.00280 -0.00268 2.12766 A3 2.06473 0.00014 -0.00010 0.00232 0.00224 2.06697 A4 2.12467 -0.00153 -0.00004 -0.00355 -0.00353 2.12113 A5 2.11106 0.00053 0.00008 0.00182 0.00192 2.11297 A6 1.68152 -0.00019 -0.00019 -0.01283 -0.01308 1.66845 A7 2.01297 0.00089 -0.00016 -0.00163 -0.00195 2.01103 A8 1.59063 0.00154 0.00044 0.01699 0.01742 1.60805 A9 1.68337 -0.00094 0.00022 0.00872 0.00902 1.69239 A10 1.97726 0.00092 -0.00005 0.00326 0.00319 1.98046 A11 1.94621 -0.00065 0.00005 -0.00383 -0.00376 1.94245 A12 1.87271 -0.00050 0.00004 -0.00318 -0.00316 1.86956 A13 1.92700 0.00033 0.00001 -0.00030 -0.00032 1.92668 A14 1.90258 -0.00053 0.00002 0.00160 0.00167 1.90424 A15 1.83091 0.00035 -0.00007 0.00244 0.00236 1.83326 A16 1.97997 0.00091 -0.00012 0.00051 0.00039 1.98036 A17 1.92506 0.00034 -0.00001 0.00058 0.00055 1.92561 A18 1.90184 -0.00055 0.00006 0.00186 0.00193 1.90378 A19 1.94378 -0.00053 0.00003 -0.00304 -0.00302 1.94076 A20 1.87161 -0.00051 0.00013 -0.00059 -0.00045 1.87116 A21 1.83455 0.00026 -0.00007 0.00080 0.00072 1.83527 A22 2.12884 -0.00152 0.00002 -0.00322 -0.00320 2.12564 A23 2.00629 0.00094 -0.00007 0.00182 0.00167 2.00796 A24 1.61322 0.00117 0.00009 0.00622 0.00625 1.61947 A25 2.11367 0.00046 -0.00005 -0.00184 -0.00190 2.11177 A26 1.65797 0.00001 0.00006 -0.00423 -0.00415 1.65381 A27 1.68542 -0.00076 0.00023 0.01013 0.01039 1.69580 A28 2.06996 0.00054 0.00003 0.00187 0.00188 2.07184 A29 2.06412 0.00030 -0.00013 0.00152 0.00138 2.06551 A30 2.13037 -0.00070 0.00004 -0.00433 -0.00430 2.12607 A31 1.76592 0.00088 0.00000 -0.00236 -0.00230 1.76361 A32 1.87286 -0.00162 0.00007 0.00057 0.00056 1.87342 A33 1.39087 0.00075 -0.00071 -0.00546 -0.00611 1.38476 A34 1.91854 0.00005 0.00007 -0.00215 -0.00211 1.91643 A35 1.95213 0.00009 -0.00008 0.00008 -0.00003 1.95211 A36 2.36021 -0.00005 0.00026 0.00477 0.00503 2.36524 A37 1.86141 -0.00039 0.00002 0.00128 0.00124 1.86265 A38 1.88836 -0.00013 -0.00001 -0.00038 -0.00036 1.88800 A39 1.88917 0.00005 0.00016 0.00464 0.00480 1.89397 A40 1.85427 0.00107 -0.00004 0.00473 0.00462 1.85888 A41 2.04065 -0.00052 -0.00019 -0.00886 -0.00906 2.03160 A42 1.88517 0.00032 0.00001 0.00334 0.00337 1.88854 A43 1.89775 -0.00064 0.00008 -0.00223 -0.00216 1.89558 A44 1.88825 -0.00172 0.00004 -0.00370 -0.00376 1.88449 A45 1.70201 0.00167 0.00024 0.01326 0.01357 1.71558 A46 1.42938 0.00035 -0.00098 -0.01540 -0.01622 1.41316 A47 1.92105 -0.00023 0.00007 -0.00195 -0.00192 1.91914 A48 2.34877 0.00022 0.00036 0.00853 0.00880 2.35756 A49 1.95965 0.00006 -0.00013 -0.00330 -0.00337 1.95627 A50 1.86058 -0.00042 0.00005 0.00093 0.00090 1.86148 D1 -0.52348 0.00056 -0.00027 0.00391 0.00363 -0.51986 D2 2.91028 0.00089 0.00029 0.01806 0.01834 2.92861 D3 1.13967 0.00201 0.00013 0.01540 0.01547 1.15514 D4 2.82876 -0.00034 0.00003 0.00336 0.00340 2.83215 D5 -0.02067 -0.00001 0.00058 0.01751 0.01810 -0.00257 D6 -1.79128 0.00111 0.00042 0.01485 0.01524 -1.77604 D7 0.00482 -0.00013 -0.00001 -0.00678 -0.00679 -0.00196 D8 -2.93442 -0.00075 0.00033 -0.00120 -0.00084 -2.93526 D9 2.94377 0.00061 -0.00027 -0.00687 -0.00716 2.93661 D10 0.00453 -0.00001 0.00007 -0.00128 -0.00121 0.00332 D11 0.50576 -0.00046 0.00033 0.00283 0.00316 0.50893 D12 2.69248 0.00018 0.00035 0.00191 0.00221 2.69469 D13 -1.59496 -0.00002 0.00031 0.00100 0.00128 -1.59368 D14 -2.91264 -0.00080 -0.00016 -0.01000 -0.01011 -2.92275 D15 -0.72593 -0.00016 -0.00015 -0.01092 -0.01106 -0.73699 D16 1.26982 -0.00036 -0.00018 -0.01183 -0.01199 1.25783 D17 -1.20773 -0.00104 0.00029 0.00771 0.00810 -1.19963 D18 0.97898 -0.00040 0.00030 0.00678 0.00715 0.98613 D19 2.97473 -0.00060 0.00026 0.00588 0.00622 2.98094 D20 -0.94367 0.00005 -0.00065 -0.02181 -0.02236 -0.96603 D21 1.04704 0.00000 -0.00047 -0.01946 -0.01988 1.02716 D22 2.99413 -0.00007 -0.00070 -0.02546 -0.02623 2.96791 D23 1.18754 -0.00129 -0.00064 -0.02415 -0.02477 1.16277 D24 -3.10494 -0.00134 -0.00046 -0.02180 -0.02229 -3.12722 D25 -1.15784 -0.00141 -0.00069 -0.02780 -0.02864 -1.18648 D26 -3.07707 -0.00025 -0.00073 -0.02283 -0.02343 -3.10050 D27 -1.08636 -0.00031 -0.00055 -0.02048 -0.02095 -1.10731 D28 0.86073 -0.00038 -0.00079 -0.02648 -0.02730 0.83343 D29 -0.01730 -0.00012 -0.00014 -0.00537 -0.00549 -0.02279 D30 2.17698 0.00014 -0.00020 -0.00857 -0.00878 2.16821 D31 -2.10080 0.00032 -0.00026 -0.00624 -0.00651 -2.10731 D32 -2.21429 -0.00023 -0.00018 -0.00254 -0.00268 -2.21697 D33 -0.02001 0.00003 -0.00024 -0.00573 -0.00597 -0.02598 D34 1.98538 0.00021 -0.00030 -0.00340 -0.00369 1.98169 D35 2.06638 -0.00053 -0.00011 -0.00621 -0.00628 2.06010 D36 -2.02252 -0.00027 -0.00017 -0.00940 -0.00957 -2.03209 D37 -0.01712 -0.00009 -0.00023 -0.00707 -0.00730 -0.02442 D38 -0.47524 0.00048 -0.00011 0.00257 0.00244 -0.47280 D39 2.94246 0.00086 0.00032 0.01550 0.01580 2.95825 D40 1.22513 0.00104 0.00003 0.00110 0.00108 1.22621 D41 -2.65951 -0.00026 -0.00002 0.00384 0.00383 -2.65568 D42 0.75819 0.00012 0.00040 0.01678 0.01718 0.77537 D43 -0.95914 0.00030 0.00011 0.00238 0.00247 -0.95667 D44 1.62547 0.00000 -0.00002 0.00481 0.00479 1.63026 D45 -1.24001 0.00038 0.00040 0.01774 0.01814 -1.22187 D46 -2.95734 0.00056 0.00011 0.00334 0.00343 -2.95391 D47 0.50632 -0.00045 0.00023 0.00396 0.00418 0.51050 D48 -2.84568 0.00033 -0.00014 -0.00110 -0.00126 -2.84694 D49 -2.92811 -0.00080 -0.00022 -0.00921 -0.00942 -2.93753 D50 0.00307 -0.00003 -0.00059 -0.01427 -0.01486 -0.01179 D51 -1.16940 -0.00161 0.00009 -0.00024 -0.00012 -1.16952 D52 1.76178 -0.00083 -0.00029 -0.00530 -0.00556 1.75622 D53 -3.08266 0.00121 -0.00071 -0.00886 -0.00956 -3.09222 D54 -1.07244 0.00106 -0.00061 -0.01207 -0.01270 -1.08513 D55 1.27254 0.00111 -0.00052 -0.00845 -0.00896 1.26359 D56 -0.94649 -0.00018 -0.00068 -0.01175 -0.01242 -0.95892 D57 1.06374 -0.00033 -0.00058 -0.01495 -0.01556 1.04817 D58 -2.87447 -0.00027 -0.00049 -0.01133 -0.01182 -2.88629 D59 1.18533 0.00016 -0.00068 -0.01266 -0.01335 1.17198 D60 -3.08763 0.00001 -0.00058 -0.01586 -0.01649 -3.10412 D61 -0.74265 0.00006 -0.00049 -0.01224 -0.01274 -0.75539 D62 1.89878 -0.00077 0.00039 0.00896 0.00927 1.90805 D63 -0.07720 0.00061 0.00029 0.01025 0.01052 -0.06668 D64 -2.93117 0.00039 -0.00039 0.00214 0.00175 -2.92943 D65 -0.06501 0.00047 0.00066 0.01876 0.01942 -0.04559 D66 -1.90573 -0.00055 0.00034 0.00607 0.00640 -1.89933 D67 1.62150 -0.00070 -0.00058 -0.00393 -0.00459 1.61692 D68 1.84098 0.00071 0.00073 0.01533 0.01607 1.85705 D69 0.00026 -0.00030 0.00041 0.00264 0.00305 0.00331 D70 -2.75569 -0.00045 -0.00051 -0.00736 -0.00794 -2.76363 D71 -1.68378 0.00104 0.00152 0.02446 0.02602 -1.65776 D72 2.75868 0.00003 0.00120 0.01177 0.01300 2.77169 D73 0.00273 -0.00012 0.00028 0.00177 0.00201 0.00474 D74 2.14153 0.00025 -0.00086 -0.01215 -0.01302 2.12851 D75 -1.91462 -0.00044 -0.00100 -0.02035 -0.02136 -1.93598 D76 0.12095 -0.00060 -0.00085 -0.01822 -0.01910 0.10185 D77 -0.12068 0.00042 0.00108 0.01973 0.02086 -0.09983 D78 -2.14343 -0.00012 0.00110 0.01618 0.01730 -2.12613 D79 1.90913 0.00073 0.00129 0.02651 0.02780 1.93692 D80 -1.88741 0.00106 -0.00109 -0.01580 -0.01680 -1.90421 D81 0.07688 -0.00016 -0.00093 -0.01449 -0.01540 0.06149 D82 2.92470 0.00001 -0.00011 -0.00408 -0.00425 2.92046 Item Value Threshold Converged? Maximum Force 0.005684 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.065639 0.001800 NO RMS Displacement 0.014428 0.001200 NO Predicted change in Energy=-2.396377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640622 -0.703306 1.476551 2 6 0 -1.130559 -1.306473 0.363403 3 6 0 -2.172465 -0.639865 -0.502060 4 6 0 -2.097748 0.899544 -0.477210 5 6 0 -1.018068 1.434204 0.431609 6 6 0 -0.582915 0.737243 1.512199 7 1 0 -0.120152 -1.260737 2.249355 8 1 0 -1.014005 -2.379083 0.207272 9 1 0 -2.127356 -1.011054 -1.542768 10 1 0 -1.988486 1.295485 -1.503899 11 1 0 -0.821184 2.502289 0.335871 12 1 0 -0.018004 1.211032 2.309475 13 6 0 0.634602 0.720323 -0.929459 14 8 0 1.774812 1.086777 -0.185202 15 6 0 2.371128 -0.148191 0.302805 16 6 0 0.544766 -0.647701 -0.999389 17 1 0 3.403514 -0.198884 -0.065959 18 1 0 2.238907 -0.192661 1.392383 19 8 0 1.618971 -1.237031 -0.300856 20 1 0 -3.066729 1.304714 -0.110903 21 1 0 -3.167571 -0.962247 -0.123512 22 1 0 0.249975 1.540783 -1.498628 23 1 0 0.060269 -1.342563 -1.652670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357552 0.000000 3 C 2.503092 1.509622 0.000000 4 C 2.917108 2.551194 1.541422 0.000000 5 C 2.409007 2.743832 2.550712 1.509145 0.000000 6 C 1.442145 2.407576 2.912102 2.505755 1.357493 7 H 1.085746 2.140054 3.488231 4.001481 3.372411 8 H 2.135114 1.090163 2.206821 3.520285 3.819882 9 H 3.379552 2.171258 1.105842 2.187847 3.332862 10 H 3.833404 3.315575 2.187032 1.105802 2.169595 11 H 3.407285 3.821405 3.521536 2.204428 1.090291 12 H 2.178555 3.370876 3.996530 3.491127 2.139232 13 C 3.072750 2.982480 3.148397 2.775317 2.256867 14 O 3.435133 3.803918 4.320033 3.888064 2.881204 15 C 3.279705 3.688781 4.640451 4.655859 3.742621 16 C 2.745636 2.257853 2.762379 3.106367 2.970612 17 H 4.357615 4.687102 5.610364 5.624904 4.739719 18 H 2.925667 3.694954 4.821733 4.847150 3.765324 19 O 2.924003 2.829484 3.843445 4.290693 3.824391 20 H 3.526775 3.285120 2.175799 1.112325 2.123228 21 H 3.002120 2.122497 1.112414 2.176210 3.266726 22 H 3.831552 3.671499 3.408312 2.639372 2.311949 23 H 3.269850 2.341778 2.608215 3.326528 3.635582 6 7 8 9 10 6 C 0.000000 7 H 2.179329 0.000000 8 H 3.405901 2.493947 0.000000 9 H 3.843782 4.297837 2.484692 0.000000 10 H 3.374035 4.910383 4.168954 2.311043 0.000000 11 H 2.134457 4.279396 4.886871 4.192725 2.490727 12 H 1.085932 2.474609 4.277873 4.922073 4.293222 13 C 2.728429 3.820878 3.690038 3.316960 2.746158 14 O 2.926126 3.876696 4.465839 4.633659 3.993111 15 C 3.312551 3.351610 4.055259 4.938322 4.935040 16 C 3.081852 3.372279 2.623639 2.750913 3.232316 17 H 4.388454 4.347923 4.933801 5.781963 5.777064 18 H 2.973509 2.727700 4.094675 5.324390 5.336092 19 O 3.468894 3.086857 2.914625 3.953274 4.568883 20 H 3.020896 4.564501 4.229098 2.880180 1.761571 21 H 3.499181 3.873803 2.598978 1.760317 2.897079 22 H 3.225595 4.693920 4.457925 3.487911 2.251868 23 H 3.841311 3.907051 2.384916 2.215328 3.343475 11 12 13 14 15 11 H 0.000000 12 H 2.491497 0.000000 13 C 2.625980 3.340266 0.000000 14 O 3.002397 3.074579 1.410066 0.000000 15 C 4.149337 3.403258 2.299633 1.455640 0.000000 16 C 3.683908 3.836689 1.372753 2.276912 2.298003 17 H 5.030495 4.397424 3.042605 2.078416 1.097441 18 H 4.212260 2.811593 2.966190 2.083535 1.098472 19 O 4.510242 3.935292 2.279332 2.331897 1.454551 20 H 2.583847 3.893806 3.835544 4.847013 5.643791 21 H 4.209462 4.534571 4.235223 5.350650 5.614412 22 H 2.331794 3.831736 1.070069 2.063090 3.255317 23 H 4.417481 4.714400 2.260175 3.315842 3.254301 16 17 18 19 20 16 C 0.000000 17 H 3.040587 0.000000 18 H 2.966101 1.866309 0.000000 19 O 1.410381 2.077864 2.083768 0.000000 20 H 4.200503 6.642806 5.714173 5.334072 0.000000 21 H 3.827211 6.615526 5.667469 4.797701 2.269238 22 H 2.263980 3.876053 3.913902 3.320400 3.603060 23 H 1.069741 3.873362 3.916770 2.065935 4.377583 21 22 23 21 H 0.000000 22 H 4.453732 0.000000 23 H 3.591924 2.893683 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 0.593126 0.690836 1.452707 2 6 0 1.017353 1.368050 0.355274 3 6 0 2.070477 0.799696 -0.564977 4 6 0 2.082820 -0.741121 -0.606378 5 6 0 1.060483 -1.374982 0.304977 6 6 0 0.617207 -0.750861 1.426032 7 1 0 0.063953 1.184062 2.262367 8 1 0 0.836606 2.437934 0.249761 9 1 0 1.975714 1.211839 -1.586762 10 1 0 1.967385 -1.098417 -1.646480 11 1 0 0.921144 -2.447506 0.167096 12 1 0 0.102120 -1.289811 2.215631 13 6 0 -0.666801 -0.699229 -0.980828 14 8 0 -1.763549 -1.161741 -0.224844 15 6 0 -2.414291 0.015130 0.332291 16 6 0 -0.655709 0.673430 -0.992415 17 1 0 -3.457755 0.022435 -0.007573 18 1 0 -2.254508 0.020476 1.419067 19 8 0 -1.741386 1.169991 -0.241478 20 1 0 3.082788 -1.105519 -0.283044 21 1 0 3.056111 1.161964 -0.197888 22 1 0 -0.252808 -1.471282 -1.595313 23 1 0 -0.229254 1.422138 -1.626385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9374739 1.0701608 0.9831327 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 381.3986822303 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005684 0.000527 0.001127 Ang= 0.67 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) = -0.130568430358E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560323 0.001751707 0.001713615 2 6 -0.019909944 -0.008131861 0.010435313 3 6 0.000229245 -0.000438761 0.000518649 4 6 0.000380438 0.000136442 0.000459575 5 6 -0.019087404 0.009392265 0.011500570 6 6 0.001541602 -0.001951508 0.001761369 7 1 0.000201121 -0.000166973 0.000251409 8 1 -0.000153193 0.000067515 0.000006352 9 1 0.000257686 0.000056976 0.000009668 10 1 0.000153704 0.000022508 -0.000046927 11 1 -0.000127111 -0.000002980 0.000063040 12 1 -0.000004043 0.000197533 0.000471779 13 6 0.016773668 -0.012267875 -0.014183814 14 8 -0.000194746 -0.000608694 0.000368450 15 6 0.000315411 0.000319661 0.000194635 16 6 0.017574437 0.011247808 -0.012687499 17 1 -0.000179172 0.000054806 0.000057597 18 1 0.000078570 -0.000045920 -0.000354671 19 8 0.000280017 0.000682489 -0.000387404 20 1 0.000151555 0.000008798 0.000042208 21 1 0.000118876 -0.000003739 0.000143542 22 1 0.000155041 -0.000429505 -0.000422688 23 1 -0.000116080 0.000109310 0.000085230 ------------------------------------------------------------------- Cartesian Forces: Max 0.019909944 RMS 0.005906153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023110430 RMS 0.002669911 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.18D-04 DEPred=-2.40D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.4000D+00 3.9392D-01 Trust test= 9.08D-01 RLast= 1.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00335 0.00474 0.01021 0.01350 0.01633 Eigenvalues --- 0.01638 0.01777 0.02061 0.02216 0.02650 Eigenvalues --- 0.02813 0.03217 0.03378 0.03981 0.04570 Eigenvalues --- 0.04787 0.05200 0.06506 0.07211 0.07468 Eigenvalues --- 0.07615 0.07917 0.08117 0.08579 0.08592 Eigenvalues --- 0.09853 0.10632 0.10955 0.11088 0.11523 Eigenvalues --- 0.11707 0.12241 0.13031 0.14929 0.14933 Eigenvalues --- 0.15756 0.20041 0.20508 0.25108 0.25524 Eigenvalues --- 0.29026 0.30086 0.33462 0.33632 0.33772 Eigenvalues --- 0.33966 0.33971 0.34051 0.34185 0.34337 Eigenvalues --- 0.34360 0.34446 0.34979 0.35200 0.37732 Eigenvalues --- 0.38708 0.39427 0.42983 0.46302 0.52808 Eigenvalues --- 0.688321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.08509715D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93355 0.06645 Iteration 1 RMS(Cart)= 0.01092501 RMS(Int)= 0.00005857 Iteration 2 RMS(Cart)= 0.00008782 RMS(Int)= 0.00001826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001826 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56540 0.00321 0.00023 0.00424 0.00446 2.56986 R2 2.72526 0.00021 -0.00005 0.00074 0.00068 2.72594 R3 2.05176 0.00036 0.00022 -0.00091 -0.00069 2.05107 R4 2.85277 -0.00071 0.00033 -0.00559 -0.00527 2.84750 R5 2.06011 -0.00008 0.00007 -0.00074 -0.00068 2.05943 R6 4.26672 0.02275 0.00000 0.00000 0.00000 4.26672 R7 2.91287 0.00091 0.00018 -0.00163 -0.00146 2.91141 R8 2.08974 -0.00002 -0.00003 0.00018 0.00015 2.08989 R9 2.10216 -0.00006 0.00005 -0.00050 -0.00045 2.10171 R10 2.85187 -0.00036 0.00033 -0.00516 -0.00483 2.84704 R11 2.08966 0.00007 -0.00008 0.00078 0.00070 2.09037 R12 2.10199 -0.00011 0.00013 -0.00125 -0.00112 2.10087 R13 2.56529 0.00311 0.00020 0.00458 0.00478 2.57007 R14 2.06035 -0.00003 0.00004 -0.00039 -0.00035 2.06000 R15 4.26486 0.02311 0.00000 0.00000 0.00000 4.26486 R16 2.05211 0.00043 0.00016 -0.00032 -0.00015 2.05196 R17 2.66464 0.00014 0.00017 -0.00139 -0.00123 2.66341 R18 2.59413 -0.00559 -0.00129 -0.00954 -0.01081 2.58331 R19 2.02214 -0.00016 -0.00006 -0.00044 -0.00050 2.02164 R20 2.75076 -0.00091 0.00007 -0.00259 -0.00252 2.74824 R21 2.07386 -0.00019 -0.00047 0.00325 0.00278 2.07664 R22 2.07581 -0.00036 -0.00017 0.00047 0.00030 2.07611 R23 2.74870 -0.00045 -0.00006 -0.00067 -0.00073 2.74797 R24 2.66523 0.00016 0.00020 -0.00172 -0.00151 2.66372 R25 2.02152 -0.00007 0.00003 -0.00088 -0.00085 2.02067 A1 2.06977 0.00020 -0.00003 -0.00022 -0.00028 2.06949 A2 2.12766 -0.00008 0.00018 -0.00064 -0.00044 2.12721 A3 2.06697 -0.00004 -0.00015 0.00064 0.00050 2.06747 A4 2.12113 -0.00044 0.00023 -0.00076 -0.00049 2.12065 A5 2.11297 0.00018 -0.00013 0.00173 0.00162 2.11459 A6 1.66845 -0.00030 0.00087 -0.01407 -0.01321 1.65524 A7 2.01103 0.00027 0.00013 -0.00180 -0.00171 2.00931 A8 1.60805 0.00068 -0.00116 0.01107 0.00987 1.61792 A9 1.69239 -0.00039 -0.00060 0.00668 0.00612 1.69852 A10 1.98046 0.00046 -0.00021 0.00278 0.00255 1.98301 A11 1.94245 -0.00025 0.00025 -0.00333 -0.00307 1.93938 A12 1.86956 -0.00018 0.00021 -0.00231 -0.00210 1.86746 A13 1.92668 0.00004 0.00002 -0.00107 -0.00106 1.92562 A14 1.90424 -0.00028 -0.00011 0.00133 0.00123 1.90548 A15 1.83326 0.00018 -0.00016 0.00268 0.00252 1.83578 A16 1.98036 0.00064 -0.00003 0.00135 0.00132 1.98168 A17 1.92561 -0.00002 -0.00004 -0.00036 -0.00040 1.92520 A18 1.90378 -0.00029 -0.00013 0.00173 0.00161 1.90539 A19 1.94076 -0.00026 0.00020 -0.00291 -0.00271 1.93805 A20 1.87116 -0.00026 0.00003 -0.00056 -0.00053 1.87063 A21 1.83527 0.00015 -0.00005 0.00082 0.00077 1.83604 A22 2.12564 -0.00044 0.00021 -0.00081 -0.00058 2.12505 A23 2.00796 0.00024 -0.00011 0.00037 0.00024 2.00821 A24 1.61947 0.00033 -0.00042 0.00184 0.00142 1.62089 A25 2.11177 0.00021 0.00013 -0.00042 -0.00029 2.11148 A26 1.65381 -0.00009 0.00028 -0.00630 -0.00605 1.64777 A27 1.69580 -0.00027 -0.00069 0.00787 0.00720 1.70300 A28 2.07184 -0.00015 -0.00013 0.00021 0.00008 2.07192 A29 2.06551 0.00014 -0.00009 0.00094 0.00085 2.06636 A30 2.12607 0.00011 0.00029 -0.00101 -0.00072 2.12535 A31 1.76361 -0.00005 0.00015 -0.00446 -0.00430 1.75931 A32 1.87342 -0.00063 -0.00004 0.00362 0.00354 1.87696 A33 1.38476 0.00056 0.00041 -0.00217 -0.00173 1.38303 A34 1.91643 0.00068 0.00014 0.00128 0.00143 1.91786 A35 1.95211 -0.00013 0.00000 -0.00018 -0.00018 1.95192 A36 2.36524 -0.00055 -0.00033 -0.00046 -0.00079 2.36445 A37 1.86265 0.00003 -0.00008 0.00098 0.00087 1.86352 A38 1.88800 0.00024 0.00002 0.00030 0.00033 1.88833 A39 1.89397 0.00029 -0.00032 0.00377 0.00346 1.89743 A40 1.85888 -0.00113 -0.00031 -0.00206 -0.00239 1.85650 A41 2.03160 -0.00003 0.00060 -0.00413 -0.00353 2.02807 A42 1.88854 0.00039 -0.00022 0.00278 0.00256 1.89110 A43 1.89558 0.00011 0.00014 -0.00060 -0.00044 1.89514 A44 1.88449 -0.00059 0.00025 0.00060 0.00076 1.88525 A45 1.71558 0.00059 -0.00090 0.01290 0.01203 1.72761 A46 1.41316 0.00020 0.00108 -0.01420 -0.01308 1.40008 A47 1.91914 0.00034 0.00013 0.00056 0.00066 1.91979 A48 2.35756 -0.00036 -0.00058 0.00313 0.00252 2.36008 A49 1.95627 -0.00001 0.00022 -0.00248 -0.00221 1.95406 A50 1.86148 0.00009 -0.00006 0.00102 0.00095 1.86243 D1 -0.51986 0.00042 -0.00024 0.00540 0.00516 -0.51470 D2 2.92861 0.00034 -0.00122 0.00897 0.00774 2.93635 D3 1.15514 0.00096 -0.00103 0.00957 0.00850 1.16363 D4 2.83215 -0.00003 -0.00023 0.00653 0.00631 2.83846 D5 -0.00257 -0.00011 -0.00120 0.01009 0.00889 0.00633 D6 -1.77604 0.00051 -0.00101 0.01070 0.00965 -1.76639 D7 -0.00196 -0.00001 0.00045 -0.00305 -0.00261 -0.00457 D8 -2.93526 -0.00050 0.00006 -0.00368 -0.00362 -2.93888 D9 2.93661 0.00042 0.00048 -0.00429 -0.00383 2.93278 D10 0.00332 -0.00007 0.00008 -0.00491 -0.00484 -0.00152 D11 0.50893 -0.00032 -0.00021 -0.00215 -0.00236 0.50657 D12 2.69469 -0.00011 -0.00015 -0.00410 -0.00426 2.69043 D13 -1.59368 -0.00013 -0.00009 -0.00393 -0.00402 -1.59770 D14 -2.92275 -0.00025 0.00067 -0.00494 -0.00425 -2.92700 D15 -0.73699 -0.00005 0.00073 -0.00689 -0.00615 -0.74314 D16 1.25783 -0.00007 0.00080 -0.00672 -0.00591 1.25191 D17 -1.19963 -0.00033 -0.00054 0.00762 0.00712 -1.19251 D18 0.98613 -0.00013 -0.00048 0.00567 0.00522 0.99135 D19 2.98094 -0.00014 -0.00041 0.00585 0.00545 2.98640 D20 -0.96603 -0.00032 0.00149 -0.02141 -0.01990 -0.98593 D21 1.02716 0.00012 0.00132 -0.01518 -0.01382 1.01334 D22 2.96791 0.00006 0.00174 -0.02052 -0.01880 2.94911 D23 1.16277 -0.00070 0.00165 -0.02211 -0.02048 1.14229 D24 -3.12722 -0.00026 0.00148 -0.01589 -0.01440 3.14156 D25 -1.18648 -0.00032 0.00190 -0.02123 -0.01938 -1.20586 D26 -3.10050 -0.00036 0.00156 -0.02157 -0.01999 -3.12049 D27 -1.10731 0.00008 0.00139 -0.01535 -0.01391 -1.12122 D28 0.83343 0.00001 0.00181 -0.02069 -0.01889 0.81455 D29 -0.02279 -0.00004 0.00036 -0.00170 -0.00134 -0.02412 D30 2.16821 0.00008 0.00058 -0.00483 -0.00425 2.16395 D31 -2.10731 0.00008 0.00043 -0.00306 -0.00264 -2.10994 D32 -2.21697 -0.00008 0.00018 0.00146 0.00165 -2.21532 D33 -0.02598 0.00003 0.00040 -0.00167 -0.00127 -0.02725 D34 1.98169 0.00003 0.00025 0.00010 0.00035 1.98204 D35 2.06010 -0.00016 0.00042 -0.00192 -0.00150 2.05860 D36 -2.03209 -0.00004 0.00064 -0.00505 -0.00442 -2.03651 D37 -0.02442 -0.00004 0.00049 -0.00328 -0.00280 -0.02722 D38 -0.47280 0.00029 -0.00016 0.00338 0.00321 -0.46959 D39 2.95825 0.00021 -0.00105 0.00666 0.00559 2.96385 D40 1.22621 0.00032 -0.00007 -0.00302 -0.00312 1.22309 D41 -2.65568 0.00003 -0.00025 0.00514 0.00489 -2.65079 D42 0.77537 -0.00004 -0.00114 0.00842 0.00728 0.78265 D43 -0.95667 0.00007 -0.00016 -0.00126 -0.00144 -0.95811 D44 1.63026 0.00014 -0.00032 0.00599 0.00567 1.63594 D45 -1.22187 0.00007 -0.00121 0.00927 0.00806 -1.21381 D46 -2.95391 0.00018 -0.00023 -0.00041 -0.00066 -2.95457 D47 0.51050 -0.00047 -0.00028 -0.00149 -0.00176 0.50874 D48 -2.84694 0.00003 0.00008 -0.00060 -0.00052 -2.84746 D49 -2.93753 -0.00040 0.00063 -0.00484 -0.00420 -2.94174 D50 -0.01179 0.00011 0.00099 -0.00395 -0.00296 -0.01476 D51 -1.16952 -0.00074 0.00001 0.00043 0.00046 -1.16906 D52 1.75622 -0.00023 0.00037 0.00132 0.00170 1.75792 D53 -3.09222 0.00010 0.00064 -0.01282 -0.01218 -3.10440 D54 -1.08513 0.00060 0.00084 -0.01204 -0.01120 -1.09633 D55 1.26359 0.00014 0.00060 -0.01291 -0.01232 1.25127 D56 -0.95892 -0.00032 0.00083 -0.01409 -0.01325 -0.97216 D57 1.04817 0.00019 0.00103 -0.01331 -0.01227 1.03590 D58 -2.88629 -0.00027 0.00079 -0.01418 -0.01339 -2.89968 D59 1.17198 -0.00017 0.00089 -0.01440 -0.01351 1.15847 D60 -3.10412 0.00034 0.00110 -0.01361 -0.01253 -3.11665 D61 -0.75539 -0.00012 0.00085 -0.01449 -0.01365 -0.76904 D62 1.90805 -0.00024 -0.00062 0.01141 0.01077 1.91882 D63 -0.06668 0.00024 -0.00070 0.00899 0.00831 -0.05837 D64 -2.92943 0.00034 -0.00012 0.00734 0.00723 -2.92220 D65 -0.04559 0.00035 -0.00129 0.01838 0.01711 -0.02847 D66 -1.89933 -0.00020 -0.00043 0.00298 0.00257 -1.89675 D67 1.61692 -0.00012 0.00030 -0.00066 -0.00037 1.61655 D68 1.85705 0.00030 -0.00107 0.01558 0.01452 1.87158 D69 0.00331 -0.00025 -0.00020 0.00018 -0.00002 0.00329 D70 -2.76363 -0.00017 0.00053 -0.00347 -0.00296 -2.76659 D71 -1.65776 0.00036 -0.00173 0.01799 0.01629 -1.64147 D72 2.77169 -0.00019 -0.00086 0.00260 0.00175 2.77343 D73 0.00474 -0.00011 -0.00013 -0.00105 -0.00120 0.00355 D74 2.12851 -0.00025 0.00087 -0.01225 -0.01139 2.11712 D75 -1.93598 0.00007 0.00142 -0.01469 -0.01326 -1.94925 D76 0.10185 -0.00025 0.00127 -0.01458 -0.01331 0.08854 D77 -0.09983 0.00009 -0.00139 0.01464 0.01325 -0.08657 D78 -2.12613 0.00019 -0.00115 0.01398 0.01284 -2.11330 D79 1.93692 -0.00011 -0.00185 0.01767 0.01582 1.95274 D80 -1.90421 0.00043 0.00112 -0.01601 -0.01489 -1.91909 D81 0.06149 0.00015 0.00102 -0.00932 -0.00832 0.05317 D82 2.92046 -0.00001 0.00028 -0.00543 -0.00516 2.91530 Item Value Threshold Converged? Maximum Force 0.004014 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.047801 0.001800 NO RMS Displacement 0.010917 0.001200 NO Predicted change in Energy=-9.057640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643553 -0.710052 1.470161 2 6 0 -1.141983 -1.309386 0.355835 3 6 0 -2.179753 -0.634959 -0.503658 4 6 0 -2.098720 0.903319 -0.476565 5 6 0 -1.018405 1.433128 0.430094 6 6 0 -0.581584 0.730583 1.509576 7 1 0 -0.119968 -1.271427 2.237473 8 1 0 -1.036552 -2.382494 0.197725 9 1 0 -2.135280 -1.003776 -1.545322 10 1 0 -1.985677 1.299916 -1.502993 11 1 0 -0.821913 2.501498 0.338970 12 1 0 -0.014227 1.201391 2.306769 13 6 0 0.633151 0.710036 -0.927458 14 8 0 1.769927 1.089837 -0.185875 15 6 0 2.380466 -0.135996 0.303603 16 6 0 0.550707 -0.653224 -0.986606 17 1 0 3.410477 -0.181875 -0.076633 18 1 0 2.264202 -0.176174 1.395326 19 8 0 1.626469 -1.232135 -0.283392 20 1 0 -3.065023 1.313408 -0.110453 21 1 0 -3.174713 -0.955119 -0.123535 22 1 0 0.243400 1.523368 -1.502845 23 1 0 0.069635 -1.357274 -1.631791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359911 0.000000 3 C 2.502302 1.506833 0.000000 4 C 2.917228 2.550353 1.540650 0.000000 5 C 2.411529 2.746301 2.549041 1.506588 0.000000 6 C 1.442506 2.409698 2.910664 2.505254 1.360024 7 H 1.085380 2.141615 3.487349 4.001372 3.374674 8 H 2.137897 1.089805 2.202890 3.518442 3.822734 9 H 3.377079 2.166664 1.105923 2.186456 3.329892 10 H 3.831568 3.312932 2.186339 1.106175 2.165684 11 H 3.409612 3.824338 3.520102 2.202159 1.090104 12 H 2.179353 3.373720 3.995021 3.490116 2.141025 13 C 3.065159 2.979263 3.146593 2.775569 2.256867 14 O 3.436123 3.811685 4.321561 3.884034 2.876120 15 C 3.291669 3.713114 4.657922 4.663898 3.745728 16 C 2.732250 2.257852 2.772903 3.114873 2.970188 17 H 4.371121 4.709904 5.624794 5.629284 4.741308 18 H 2.957307 3.737220 4.854418 4.868714 3.781142 19 O 2.915565 2.842342 3.859076 4.298200 3.822048 20 H 3.529341 3.285507 2.175879 1.111734 2.120181 21 H 3.001116 2.118323 1.112178 2.176278 3.264949 22 H 3.822776 3.660392 3.395353 2.631205 2.310097 23 H 3.248021 2.328297 2.618047 3.338651 3.636144 6 7 8 9 10 6 C 0.000000 7 H 2.179671 0.000000 8 H 3.408695 2.497032 0.000000 9 H 3.841143 4.294491 2.479169 0.000000 10 H 3.372120 4.907520 4.165744 2.308933 0.000000 11 H 2.136402 4.281588 4.890746 4.190755 2.488167 12 H 1.085850 2.476048 4.282225 4.919374 4.290759 13 C 2.723076 3.809222 3.690215 3.314079 2.745443 14 O 2.921168 3.875550 4.481134 4.634864 3.985411 15 C 3.313468 3.358753 4.090718 4.956161 4.938506 16 C 3.070494 3.350622 2.629146 2.765788 3.242631 17 H 4.391490 4.359616 4.969312 5.795515 5.774832 18 H 2.988940 2.755551 4.146936 5.356098 5.351689 19 O 3.455792 3.066977 2.940490 3.974340 4.576714 20 H 3.021862 4.568093 4.227217 2.879689 1.761913 21 H 3.497566 3.873741 2.590818 1.761893 2.898603 22 H 3.222388 4.683256 4.448143 3.470790 2.240249 23 H 3.827718 3.874857 2.371044 2.234746 3.361779 11 12 13 14 15 11 H 0.000000 12 H 2.492964 0.000000 13 C 2.632563 3.334780 0.000000 14 O 2.997646 3.067397 1.409417 0.000000 15 C 4.148838 3.396444 2.298781 1.454308 0.000000 16 C 3.686937 3.821658 1.367031 2.272868 2.297865 17 H 5.028552 4.395751 3.038577 2.078602 1.098912 18 H 4.220180 2.814188 2.973386 2.085015 1.098631 19 O 4.507985 3.914444 2.274540 2.328443 1.454165 20 H 2.577805 3.893953 3.835107 4.840704 5.650271 21 H 4.206873 4.532724 4.233068 5.351187 5.631467 22 H 2.341775 3.831866 1.069806 2.062194 3.253275 23 H 4.423672 4.697452 2.255528 3.312103 3.252263 16 17 18 19 20 16 C 0.000000 17 H 3.037845 0.000000 18 H 2.972750 1.865647 0.000000 19 O 1.409579 2.080500 2.083231 0.000000 20 H 4.208181 6.645985 5.734707 5.340393 0.000000 21 H 3.835986 6.630598 5.700482 4.811823 2.271216 22 H 2.257984 3.869407 3.920648 3.315531 3.595622 23 H 1.069290 3.867985 3.921041 2.063389 4.390113 21 22 23 21 H 0.000000 22 H 4.441722 0.000000 23 H 3.600327 2.888758 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 0.592728 0.708257 1.441345 2 6 0 1.030716 1.371972 0.338165 3 6 0 2.081519 0.785047 -0.568411 4 6 0 2.083556 -0.755377 -0.594687 5 6 0 1.055845 -1.374131 0.316775 6 6 0 0.608879 -0.734118 1.430449 7 1 0 0.058987 1.213481 2.240043 8 1 0 0.864178 2.442596 0.221105 9 1 0 1.991668 1.186722 -1.594886 10 1 0 1.966562 -1.121779 -1.631840 11 1 0 0.914576 -2.447802 0.191881 12 1 0 0.087377 -1.262345 2.222965 13 6 0 -0.665046 -0.695273 -0.975949 14 8 0 -1.761219 -1.161686 -0.222743 15 6 0 -2.424158 0.011507 0.324196 16 6 0 -0.657108 0.671681 -0.988010 17 1 0 -3.464227 0.014503 -0.030565 18 1 0 -2.283277 0.020145 1.413723 19 8 0 -1.744588 1.166633 -0.240131 20 1 0 3.079154 -1.124798 -0.265653 21 1 0 3.067020 1.145431 -0.199830 22 1 0 -0.246691 -1.465841 -1.588883 23 1 0 -0.230457 1.422721 -1.618319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9451682 1.0685733 0.9803768 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 381.4166218618 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003886 0.000842 0.000989 Ang= 0.47 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) = -0.131380481233E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494823 0.001029562 -0.000381731 2 6 -0.018033269 -0.007145515 0.014133224 3 6 -0.000371443 -0.000391434 -0.000552946 4 6 -0.000103388 0.000218917 -0.000564045 5 6 -0.017354538 0.008087543 0.015169409 6 6 0.000596775 -0.000872555 -0.000255140 7 1 0.000122672 -0.000220083 0.000345939 8 1 0.000218939 -0.000054729 0.000184057 9 1 -0.000027726 0.000070585 -0.000192000 10 1 -0.000112454 -0.000025046 -0.000163335 11 1 0.000178078 -0.000014935 0.000058621 12 1 -0.000041320 0.000141689 0.000366501 13 6 0.016507583 -0.006436757 -0.014535568 14 8 0.000749328 0.000768648 0.000825788 15 6 0.000994367 -0.000049589 0.000482219 16 6 0.016723273 0.005562395 -0.013776274 17 1 -0.000828692 -0.000046844 0.000124160 18 1 -0.000130897 0.000131679 -0.000491718 19 8 0.001166257 -0.000641225 0.000123094 20 1 -0.000293015 0.000008934 0.000040005 21 1 -0.000260501 0.000085995 -0.000026929 22 1 0.000090063 0.000032546 -0.000554060 23 1 -0.000284914 -0.000239780 -0.000359270 ------------------------------------------------------------------- Cartesian Forces: Max 0.018033269 RMS 0.005658179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023163597 RMS 0.002641637 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.12D-05 DEPred=-9.06D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 2.4000D+00 2.8214D-01 Trust test= 8.97D-01 RLast= 9.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00459 0.01011 0.01353 0.01611 Eigenvalues --- 0.01638 0.01779 0.02048 0.02253 0.02538 Eigenvalues --- 0.02822 0.03106 0.03365 0.03995 0.04516 Eigenvalues --- 0.04767 0.05152 0.06655 0.07187 0.07439 Eigenvalues --- 0.07613 0.07908 0.08123 0.08582 0.08687 Eigenvalues --- 0.09715 0.10406 0.11034 0.11190 0.11511 Eigenvalues --- 0.11785 0.12285 0.13068 0.14932 0.14985 Eigenvalues --- 0.15764 0.19948 0.20505 0.25078 0.25530 Eigenvalues --- 0.29010 0.32390 0.33622 0.33699 0.33962 Eigenvalues --- 0.33967 0.34054 0.34159 0.34311 0.34337 Eigenvalues --- 0.34361 0.34642 0.35183 0.35231 0.38692 Eigenvalues --- 0.39205 0.40120 0.42977 0.48251 0.55490 Eigenvalues --- 0.673081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.28614136D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90964 0.12664 -0.03628 Iteration 1 RMS(Cart)= 0.00360456 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56986 0.00088 -0.00053 0.00085 0.00032 2.57017 R2 2.72594 0.00042 -0.00003 -0.00138 -0.00141 2.72453 R3 2.05107 0.00042 -0.00006 0.00083 0.00078 2.05185 R4 2.84750 0.00120 0.00030 0.00074 0.00103 2.84854 R5 2.05943 0.00005 0.00002 -0.00018 -0.00015 2.05928 R6 4.26672 0.02289 0.00000 0.00000 0.00000 4.26672 R7 2.91141 0.00131 0.00004 0.00098 0.00101 2.91242 R8 2.08989 0.00016 0.00000 0.00028 0.00028 2.09017 R9 2.10171 0.00020 0.00001 0.00025 0.00026 2.10197 R10 2.84704 0.00135 0.00026 0.00095 0.00120 2.84824 R11 2.09037 0.00013 -0.00002 0.00032 0.00030 2.09067 R12 2.10087 0.00027 0.00003 0.00030 0.00033 2.10120 R13 2.57007 0.00072 -0.00054 0.00054 0.00001 2.57008 R14 2.06000 0.00001 0.00001 -0.00020 -0.00019 2.05981 R15 4.26486 0.02316 0.00000 0.00000 0.00000 4.26486 R16 2.05196 0.00031 -0.00007 0.00068 0.00060 2.05256 R17 2.66341 0.00112 0.00002 0.00201 0.00203 2.66544 R18 2.58331 -0.00016 0.00168 0.00092 0.00260 2.58592 R19 2.02164 0.00029 0.00008 0.00055 0.00062 2.02226 R20 2.74824 0.00028 0.00019 -0.00022 -0.00004 2.74821 R21 2.07664 -0.00082 0.00001 -0.00162 -0.00161 2.07503 R22 2.07611 -0.00048 0.00006 -0.00124 -0.00117 2.07494 R23 2.74797 0.00038 0.00010 0.00031 0.00040 2.74838 R24 2.66372 0.00116 0.00003 0.00198 0.00201 2.66573 R25 2.02067 0.00050 0.00006 0.00105 0.00111 2.02177 A1 2.06949 0.00068 0.00004 0.00104 0.00107 2.07056 A2 2.12721 -0.00033 -0.00006 -0.00029 -0.00035 2.12686 A3 2.06747 -0.00024 0.00004 0.00012 0.00015 2.06762 A4 2.12065 -0.00062 -0.00008 0.00107 0.00098 2.12163 A5 2.11459 0.00020 -0.00008 -0.00139 -0.00147 2.11312 A6 1.65524 0.00015 0.00072 -0.00506 -0.00434 1.65089 A7 2.00931 0.00041 0.00008 0.00103 0.00110 2.01042 A8 1.61792 0.00070 -0.00026 0.00171 0.00145 1.61937 A9 1.69852 -0.00084 -0.00023 0.00132 0.00109 1.69961 A10 1.98301 0.00013 -0.00011 -0.00012 -0.00023 1.98277 A11 1.93938 0.00001 0.00014 0.00010 0.00024 1.93962 A12 1.86746 0.00010 0.00008 0.00078 0.00085 1.86831 A13 1.92562 0.00030 0.00008 -0.00076 -0.00068 1.92494 A14 1.90548 -0.00060 -0.00005 -0.00067 -0.00071 1.90476 A15 1.83578 0.00002 -0.00014 0.00077 0.00063 1.83641 A16 1.98168 0.00036 -0.00011 0.00041 0.00030 1.98198 A17 1.92520 0.00020 0.00006 -0.00055 -0.00049 1.92471 A18 1.90539 -0.00058 -0.00008 -0.00043 -0.00051 1.90488 A19 1.93805 -0.00004 0.00014 0.00016 0.00030 1.93834 A20 1.87063 -0.00003 0.00003 0.00041 0.00044 1.87107 A21 1.83604 0.00004 -0.00004 -0.00001 -0.00005 1.83599 A22 2.12505 -0.00061 -0.00006 0.00051 0.00045 2.12550 A23 2.00821 0.00033 0.00004 0.00081 0.00084 2.00905 A24 1.62089 0.00047 0.00010 -0.00043 -0.00034 1.62055 A25 2.11148 0.00028 -0.00004 -0.00083 -0.00088 2.11060 A26 1.64777 0.00028 0.00040 -0.00253 -0.00213 1.64563 A27 1.70300 -0.00078 -0.00027 0.00149 0.00122 1.70422 A28 2.07192 0.00040 0.00006 0.00031 0.00036 2.07229 A29 2.06636 -0.00012 -0.00003 0.00083 0.00079 2.06715 A30 2.12535 -0.00016 -0.00009 0.00042 0.00032 2.12567 A31 1.75931 0.00036 0.00031 -0.00268 -0.00237 1.75694 A32 1.87696 -0.00126 -0.00030 0.00102 0.00071 1.87768 A33 1.38303 0.00089 -0.00007 0.00456 0.00450 1.38753 A34 1.91786 0.00022 -0.00021 0.00016 -0.00004 1.91782 A35 1.95192 -0.00005 0.00002 0.00053 0.00055 1.95247 A36 2.36445 -0.00014 0.00025 -0.00200 -0.00175 2.36270 A37 1.86352 -0.00026 -0.00003 -0.00017 -0.00021 1.86331 A38 1.88833 0.00006 -0.00004 -0.00008 -0.00012 1.88821 A39 1.89743 -0.00029 -0.00014 -0.00041 -0.00055 1.89687 A40 1.85650 0.00028 0.00038 0.00064 0.00102 1.85752 A41 2.02807 0.00018 -0.00001 0.00055 0.00054 2.02861 A42 1.89110 -0.00005 -0.00011 -0.00074 -0.00084 1.89026 A43 1.89514 -0.00016 -0.00004 0.00007 0.00003 1.89517 A44 1.88525 -0.00127 -0.00021 -0.00052 -0.00074 1.88451 A45 1.72761 0.00080 -0.00059 0.00624 0.00565 1.73327 A46 1.40008 0.00064 0.00059 -0.00148 -0.00088 1.39920 A47 1.91979 -0.00007 -0.00013 -0.00063 -0.00076 1.91903 A48 2.36008 0.00000 0.00009 -0.00062 -0.00053 2.35955 A49 1.95406 0.00009 0.00008 0.00021 0.00029 1.95436 A50 1.86243 -0.00015 -0.00005 0.00010 0.00005 1.86247 D1 -0.51470 0.00043 -0.00033 0.00395 0.00361 -0.51108 D2 2.93635 0.00040 -0.00003 0.00103 0.00100 2.93735 D3 1.16363 0.00125 -0.00021 0.00296 0.00276 1.16639 D4 2.83846 -0.00017 -0.00045 -0.00082 -0.00127 2.83719 D5 0.00633 -0.00020 -0.00015 -0.00374 -0.00388 0.00244 D6 -1.76639 0.00066 -0.00032 -0.00181 -0.00213 -1.76852 D7 -0.00457 0.00001 -0.00001 0.00047 0.00046 -0.00412 D8 -2.93888 -0.00059 0.00030 -0.00775 -0.00746 -2.94633 D9 2.93278 0.00056 0.00009 0.00502 0.00511 2.93789 D10 -0.00152 -0.00004 0.00039 -0.00320 -0.00281 -0.00433 D11 0.50657 -0.00056 0.00033 -0.00590 -0.00557 0.50100 D12 2.69043 -0.00004 0.00047 -0.00693 -0.00647 2.68396 D13 -1.59770 0.00004 0.00041 -0.00553 -0.00512 -1.60282 D14 -2.92700 -0.00055 0.00002 -0.00355 -0.00353 -2.93053 D15 -0.74314 -0.00004 0.00015 -0.00459 -0.00443 -0.74757 D16 1.25191 0.00005 0.00010 -0.00318 -0.00308 1.24883 D17 -1.19251 -0.00109 -0.00035 -0.00113 -0.00147 -1.19398 D18 0.99135 -0.00058 -0.00021 -0.00217 -0.00237 0.98897 D19 2.98640 -0.00050 -0.00027 -0.00076 -0.00102 2.98537 D20 -0.98593 0.00028 0.00099 -0.00734 -0.00635 -0.99228 D21 1.01334 0.00014 0.00053 -0.00552 -0.00499 1.00835 D22 2.94911 0.00020 0.00075 -0.00623 -0.00548 2.94363 D23 1.14229 -0.00024 0.00095 -0.00659 -0.00564 1.13665 D24 3.14156 -0.00038 0.00049 -0.00477 -0.00428 3.13728 D25 -1.20586 -0.00032 0.00071 -0.00548 -0.00477 -1.21063 D26 -3.12049 0.00019 0.00096 -0.00512 -0.00415 -3.12464 D27 -1.12122 0.00005 0.00050 -0.00329 -0.00279 -1.12401 D28 0.81455 0.00011 0.00072 -0.00400 -0.00328 0.81126 D29 -0.02412 -0.00001 -0.00008 0.00302 0.00295 -0.02118 D30 2.16395 0.00038 0.00007 0.00311 0.00317 2.16713 D31 -2.10994 0.00020 0.00000 0.00255 0.00255 -2.10740 D32 -2.21532 -0.00036 -0.00025 0.00359 0.00335 -2.21197 D33 -0.02725 0.00002 -0.00010 0.00368 0.00358 -0.02367 D34 1.98204 -0.00015 -0.00017 0.00312 0.00295 1.98499 D35 2.05860 -0.00021 -0.00009 0.00347 0.00338 2.06198 D36 -2.03651 0.00017 0.00005 0.00356 0.00361 -2.03290 D37 -0.02722 0.00000 -0.00001 0.00299 0.00298 -0.02424 D38 -0.46959 0.00050 -0.00020 0.00112 0.00091 -0.46868 D39 2.96385 0.00046 0.00007 -0.00053 -0.00047 2.96338 D40 1.22309 0.00105 0.00032 -0.00208 -0.00177 1.22132 D41 -2.65079 -0.00002 -0.00030 0.00140 0.00110 -2.64968 D42 0.78265 -0.00006 -0.00003 -0.00025 -0.00028 0.78237 D43 -0.95811 0.00053 0.00022 -0.00180 -0.00158 -0.95969 D44 1.63594 -0.00003 -0.00034 0.00110 0.00076 1.63670 D45 -1.21381 -0.00007 -0.00007 -0.00055 -0.00062 -1.21442 D46 -2.95457 0.00052 0.00018 -0.00210 -0.00192 -2.95649 D47 0.50874 -0.00048 0.00031 -0.00311 -0.00280 0.50594 D48 -2.84746 0.00015 0.00000 0.00545 0.00545 -2.84201 D49 -2.94174 -0.00044 0.00004 -0.00108 -0.00104 -2.94278 D50 -0.01476 0.00019 -0.00027 0.00748 0.00721 -0.00755 D51 -1.16906 -0.00113 -0.00005 -0.00107 -0.00112 -1.17018 D52 1.75792 -0.00050 -0.00035 0.00748 0.00713 1.76505 D53 -3.10440 0.00025 0.00075 -0.00514 -0.00438 -3.10878 D54 -1.09633 0.00020 0.00055 -0.00576 -0.00521 -1.10155 D55 1.25127 0.00023 0.00079 -0.00664 -0.00585 1.24542 D56 -0.97216 -0.00027 0.00075 -0.00494 -0.00420 -0.97636 D57 1.03590 -0.00033 0.00054 -0.00557 -0.00503 1.03087 D58 -2.89968 -0.00030 0.00078 -0.00645 -0.00566 -2.90534 D59 1.15847 -0.00007 0.00074 -0.00606 -0.00532 1.15315 D60 -3.11665 -0.00012 0.00053 -0.00668 -0.00615 -3.12280 D61 -0.76904 -0.00009 0.00077 -0.00756 -0.00679 -0.77583 D62 1.91882 -0.00089 -0.00064 0.00201 0.00136 1.92018 D63 -0.05837 0.00028 -0.00037 0.00207 0.00170 -0.05667 D64 -2.92220 0.00021 -0.00059 0.00602 0.00543 -2.91677 D65 -0.02847 0.00024 -0.00084 0.00734 0.00650 -0.02197 D66 -1.89675 -0.00004 0.00000 0.00066 0.00066 -1.89609 D67 1.61655 -0.00012 -0.00013 0.00437 0.00423 1.62078 D68 1.87158 0.00013 -0.00073 0.00482 0.00409 1.87567 D69 0.00329 -0.00015 0.00011 -0.00186 -0.00175 0.00155 D70 -2.76659 -0.00023 -0.00002 0.00185 0.00182 -2.76477 D71 -1.64147 0.00028 -0.00053 0.00030 -0.00022 -1.64169 D72 2.77343 -0.00001 0.00031 -0.00638 -0.00606 2.76737 D73 0.00355 -0.00009 0.00018 -0.00267 -0.00249 0.00106 D74 2.11712 -0.00018 0.00056 -0.00202 -0.00147 2.11565 D75 -1.94925 -0.00011 0.00042 -0.00166 -0.00124 -1.95049 D76 0.08854 -0.00029 0.00051 -0.00146 -0.00095 0.08759 D77 -0.08657 0.00020 -0.00044 0.00036 -0.00007 -0.08665 D78 -2.11330 0.00001 -0.00053 0.00049 -0.00004 -2.11334 D79 1.95274 -0.00007 -0.00042 0.00025 -0.00017 1.95257 D80 -1.91909 0.00101 0.00074 -0.00124 -0.00050 -1.91959 D81 0.05317 -0.00005 0.00019 0.00086 0.00105 0.05422 D82 2.91530 0.00000 0.00031 -0.00207 -0.00176 2.91353 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.013295 0.001800 NO RMS Displacement 0.003606 0.001200 NO Predicted change in Energy=-2.138209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643113 -0.711528 1.468055 2 6 0 -1.145530 -1.310383 0.355058 3 6 0 -2.181733 -0.633605 -0.505437 4 6 0 -2.099416 0.905088 -0.475433 5 6 0 -1.017251 1.432915 0.431234 6 6 0 -0.578401 0.728211 1.508488 7 1 0 -0.121965 -1.274778 2.236233 8 1 0 -1.042100 -2.383853 0.198658 9 1 0 -2.135280 -0.999952 -1.548042 10 1 0 -1.987519 1.303158 -1.501588 11 1 0 -0.819315 2.501080 0.342072 12 1 0 -0.013878 1.198358 2.308514 13 6 0 0.631806 0.707509 -0.928120 14 8 0 1.768847 1.091840 -0.187238 15 6 0 2.382692 -0.131705 0.303767 16 6 0 0.551731 -0.657443 -0.983177 17 1 0 3.411294 -0.176201 -0.077978 18 1 0 2.268023 -0.169330 1.395125 19 8 0 1.631047 -1.231734 -0.279486 20 1 0 -3.065448 1.314784 -0.107645 21 1 0 -3.178115 -0.952863 -0.127889 22 1 0 0.242197 1.517337 -1.509132 23 1 0 0.072510 -1.364309 -1.627631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360078 0.000000 3 C 2.503616 1.507381 0.000000 4 C 2.917432 2.551063 1.541185 0.000000 5 C 2.411143 2.747352 2.550270 1.507226 0.000000 6 C 1.441760 2.409959 2.912235 2.506135 1.360027 7 H 1.085792 2.141909 3.488625 4.001907 3.375079 8 H 2.137108 1.089723 2.204060 3.519864 3.823928 9 H 3.377364 2.167432 1.106071 2.186539 3.329620 10 H 3.832123 3.314616 2.186570 1.106335 2.166578 11 H 3.408773 3.825420 3.521463 2.203217 1.090002 12 H 2.179443 3.374968 3.996749 3.490822 2.141484 13 C 3.062799 2.979489 3.145353 2.775524 2.256867 14 O 3.436522 3.815541 4.322672 3.883476 2.874226 15 C 3.293517 3.720250 4.662691 4.665981 3.744849 16 C 2.727475 2.257853 2.775001 3.118956 2.971845 17 H 4.372071 4.715775 5.627956 5.629838 4.739257 18 H 2.962096 3.746477 4.860866 4.871127 3.780119 19 O 2.914844 2.849248 3.866019 4.303574 3.823475 20 H 3.529373 3.285069 2.176100 1.111907 2.121193 21 H 3.005248 2.119542 1.112315 2.176317 3.267092 22 H 3.822990 3.660190 3.392549 2.631830 2.314812 23 H 3.243688 2.327571 2.621995 3.345891 3.640188 6 7 8 9 10 6 C 0.000000 7 H 2.179430 0.000000 8 H 3.408169 2.495678 0.000000 9 H 3.840937 4.295312 2.482173 0.000000 10 H 3.372942 4.908906 4.168778 2.308313 0.000000 11 H 2.135798 4.281501 4.892113 4.190647 2.489739 12 H 1.086170 2.476552 4.282635 4.919953 4.292216 13 C 2.720679 3.809300 3.691627 3.310059 2.746730 14 O 2.918439 3.879338 4.486734 4.633529 3.985279 15 C 3.310421 3.363681 4.100295 4.959347 4.941344 16 C 3.066861 3.346576 2.630118 2.767023 3.249692 17 H 4.387768 4.364214 4.978250 5.796908 5.776015 18 H 2.986731 2.764330 4.158432 5.361086 5.354326 19 O 3.452520 3.066553 2.949867 3.980977 4.584019 20 H 3.023468 4.567679 4.227017 2.880618 1.762142 21 H 3.501750 3.877210 2.591703 1.762542 2.897275 22 H 3.225234 4.685753 4.448061 3.462753 2.239991 23 H 3.825908 3.869791 2.370054 2.239069 3.372683 11 12 13 14 15 11 H 0.000000 12 H 2.492531 0.000000 13 C 2.633636 3.336711 0.000000 14 O 2.994112 3.068913 1.410489 0.000000 15 C 4.145585 3.395825 2.299441 1.454289 0.000000 16 C 3.689489 3.820883 1.368407 2.274837 2.298922 17 H 5.024174 4.395060 3.037966 2.077859 1.098058 18 H 4.215646 2.812813 2.973806 2.084131 1.098011 19 O 4.508271 3.912654 2.275933 2.329484 1.454378 20 H 2.579662 3.894029 3.835577 4.840087 5.651886 21 H 4.208862 4.536100 4.232340 5.353201 5.637659 22 H 2.349790 3.839497 1.070136 2.063761 3.253869 23 H 4.429031 4.697655 2.257113 3.314357 3.253698 16 17 18 19 20 16 C 0.000000 17 H 3.037775 0.000000 18 H 2.973254 1.864711 0.000000 19 O 1.410643 2.079431 2.082970 0.000000 20 H 4.211914 6.646209 5.736447 5.345217 0.000000 21 H 3.838039 6.635209 5.709108 4.819625 2.270534 22 H 2.258785 3.867745 3.922184 3.316372 3.598014 23 H 1.069875 3.867881 3.922412 2.064973 4.397122 21 22 23 21 H 0.000000 22 H 4.439397 0.000000 23 H 3.603481 2.889070 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 0.591927 0.710915 1.438760 2 6 0 1.035229 1.372792 0.336392 3 6 0 2.084818 0.781728 -0.569810 4 6 0 2.084599 -0.759305 -0.591459 5 6 0 1.053832 -1.374449 0.320050 6 6 0 0.604308 -0.730768 1.430579 7 1 0 0.060310 1.219372 2.237383 8 1 0 0.871550 2.443814 0.219702 9 1 0 1.994136 1.179791 -1.597777 10 1 0 1.969336 -1.128190 -1.628096 11 1 0 0.910492 -2.448097 0.198238 12 1 0 0.084714 -1.257034 2.226086 13 6 0 -0.663301 -0.693307 -0.976464 14 8 0 -1.760396 -1.162626 -0.224400 15 6 0 -2.426054 0.009127 0.322273 16 6 0 -0.656747 0.675053 -0.985832 17 1 0 -3.464416 0.011207 -0.034842 18 1 0 -2.287432 0.016250 1.411475 19 8 0 -1.747719 1.166778 -0.238906 20 1 0 3.079444 -1.128741 -0.259591 21 1 0 3.071708 1.141088 -0.203541 22 1 0 -0.245501 -1.461169 -1.593734 23 1 0 -0.231084 1.427780 -1.615789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9455453 1.0678301 0.9792749 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 381.3422170212 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000463 0.000317 0.000251 Ang= 0.07 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) = -0.131665749976E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190472 0.000522619 -0.000107942 2 6 -0.017841793 -0.006767307 0.013863184 3 6 -0.000062824 -0.000236493 -0.000307787 4 6 0.000118912 0.000115489 -0.000379811 5 6 -0.017275814 0.007840768 0.014617090 6 6 0.000122393 -0.000474655 0.000207234 7 1 0.000152370 -0.000140746 0.000141550 8 1 0.000075392 -0.000073484 0.000074399 9 1 -0.000014618 0.000038618 -0.000049430 10 1 -0.000077520 -0.000029641 -0.000026405 11 1 0.000095856 0.000016551 -0.000045091 12 1 0.000099266 0.000050103 0.000090613 13 6 0.016880220 -0.007651793 -0.014322547 14 8 0.000024957 0.000372852 0.000240479 15 6 0.000556794 -0.000085068 0.000271703 16 6 0.017369655 0.006684625 -0.013598171 17 1 -0.000401507 -0.000058894 0.000021133 18 1 -0.000151519 0.000090646 -0.000183686 19 8 0.000358665 -0.000139359 -0.000194805 20 1 -0.000129928 0.000005486 0.000048167 21 1 -0.000094231 0.000043624 -0.000051929 22 1 0.000097284 -0.000109828 -0.000238486 23 1 -0.000092483 -0.000014111 -0.000069461 ------------------------------------------------------------------- Cartesian Forces: Max 0.017841793 RMS 0.005661994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023004015 RMS 0.002615842 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.85D-05 DEPred=-2.14D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 2.4000D+00 1.0834D-01 Trust test= 1.33D+00 RLast= 3.61D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00288 0.00472 0.01018 0.01461 0.01497 Eigenvalues --- 0.01646 0.01785 0.02010 0.02148 0.02456 Eigenvalues --- 0.02817 0.02867 0.03353 0.04009 0.04331 Eigenvalues --- 0.04769 0.05130 0.06672 0.07069 0.07499 Eigenvalues --- 0.07586 0.07906 0.08114 0.08583 0.08632 Eigenvalues --- 0.10042 0.10311 0.11006 0.11194 0.11521 Eigenvalues --- 0.11752 0.12364 0.13118 0.14950 0.15035 Eigenvalues --- 0.15775 0.19372 0.20508 0.25055 0.25530 Eigenvalues --- 0.29051 0.32425 0.33258 0.33648 0.33840 Eigenvalues --- 0.33965 0.33996 0.34098 0.34174 0.34339 Eigenvalues --- 0.34362 0.34887 0.35004 0.35228 0.38690 Eigenvalues --- 0.39074 0.40635 0.43004 0.47313 0.57368 Eigenvalues --- 0.660221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.81673835D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65326 -0.58950 -0.11314 0.04937 Iteration 1 RMS(Cart)= 0.00505856 RMS(Int)= 0.00001312 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57017 0.00072 0.00066 -0.00021 0.00045 2.57062 R2 2.72453 0.00064 -0.00092 -0.00036 -0.00127 2.72326 R3 2.05185 0.00025 0.00063 0.00039 0.00101 2.05286 R4 2.84854 0.00060 0.00059 -0.00037 0.00022 2.84876 R5 2.05928 0.00007 -0.00009 0.00014 0.00004 2.05932 R6 4.26672 0.02281 0.00000 0.00000 0.00000 4.26672 R7 2.91242 0.00097 0.00070 0.00024 0.00094 2.91336 R8 2.09017 0.00003 0.00017 -0.00004 0.00013 2.09030 R9 2.10197 0.00005 0.00018 -0.00004 0.00014 2.10211 R10 2.84824 0.00071 0.00072 -0.00026 0.00046 2.84870 R11 2.09067 0.00001 0.00018 -0.00010 0.00008 2.09075 R12 2.10120 0.00013 0.00024 0.00018 0.00042 2.10162 R13 2.57008 0.00075 0.00045 0.00037 0.00083 2.57091 R14 2.05981 0.00004 -0.00012 0.00003 -0.00009 2.05972 R15 4.26486 0.02300 0.00000 0.00000 0.00000 4.26486 R16 2.05256 0.00014 0.00050 0.00006 0.00057 2.05313 R17 2.66544 0.00026 0.00137 -0.00041 0.00096 2.66639 R18 2.58592 -0.00153 0.00005 0.00038 0.00043 2.58634 R19 2.02226 0.00001 0.00033 -0.00021 0.00012 2.02238 R20 2.74821 0.00006 -0.00013 0.00061 0.00048 2.74869 R21 2.07503 -0.00038 -0.00123 -0.00044 -0.00166 2.07337 R22 2.07494 -0.00017 -0.00087 -0.00004 -0.00091 2.07403 R23 2.74838 0.00003 0.00017 0.00043 0.00061 2.74898 R24 2.66573 0.00027 0.00137 -0.00053 0.00084 2.66657 R25 2.02177 0.00009 0.00069 -0.00018 0.00051 2.02228 A1 2.07056 0.00050 0.00066 0.00052 0.00118 2.07174 A2 2.12686 -0.00028 -0.00012 -0.00109 -0.00121 2.12565 A3 2.06762 -0.00013 0.00002 0.00006 0.00008 2.06770 A4 2.12163 -0.00057 0.00078 0.00127 0.00204 2.12367 A5 2.11312 0.00024 -0.00095 -0.00078 -0.00173 2.11139 A6 1.65089 0.00031 -0.00304 -0.00176 -0.00480 1.64610 A7 2.01042 0.00032 0.00071 0.00005 0.00077 2.01119 A8 1.61937 0.00050 0.00072 -0.00074 -0.00002 1.61935 A9 1.69961 -0.00077 0.00066 0.00077 0.00142 1.70103 A10 1.98277 0.00025 -0.00015 -0.00004 -0.00019 1.98258 A11 1.93962 -0.00007 0.00015 0.00007 0.00022 1.93984 A12 1.86831 0.00000 0.00058 0.00041 0.00100 1.86931 A13 1.92494 0.00026 -0.00050 -0.00010 -0.00059 1.92435 A14 1.90476 -0.00051 -0.00047 -0.00028 -0.00074 1.90402 A15 1.83641 0.00003 0.00045 -0.00007 0.00038 1.83679 A16 1.98198 0.00038 0.00026 0.00021 0.00046 1.98244 A17 1.92471 0.00018 -0.00037 0.00003 -0.00034 1.92437 A18 1.90488 -0.00049 -0.00032 -0.00042 -0.00074 1.90414 A19 1.93834 -0.00008 0.00017 0.00047 0.00064 1.93899 A20 1.87107 -0.00009 0.00028 -0.00037 -0.00009 1.87097 A21 1.83599 0.00005 -0.00002 0.00003 0.00001 1.83600 A22 2.12550 -0.00059 0.00041 0.00029 0.00070 2.12621 A23 2.00905 0.00027 0.00048 0.00000 0.00049 2.00954 A24 1.62055 0.00034 -0.00044 -0.00143 -0.00187 1.61868 A25 2.11060 0.00030 -0.00050 0.00019 -0.00031 2.11029 A26 1.64563 0.00038 -0.00157 0.00011 -0.00147 1.64416 A27 1.70422 -0.00073 0.00074 -0.00035 0.00040 1.70462 A28 2.07229 0.00030 0.00015 -0.00024 -0.00009 2.07219 A29 2.06715 -0.00007 0.00050 0.00000 0.00049 2.06764 A30 2.12567 -0.00015 0.00037 -0.00061 -0.00025 2.12542 A31 1.75694 0.00027 -0.00171 -0.00260 -0.00431 1.75262 A32 1.87768 -0.00114 0.00067 0.00073 0.00139 1.87907 A33 1.38753 0.00077 0.00313 0.00259 0.00574 1.39327 A34 1.91782 0.00033 0.00017 0.00029 0.00047 1.91829 A35 1.95247 -0.00013 0.00035 0.00002 0.00037 1.95285 A36 2.36270 -0.00015 -0.00144 -0.00082 -0.00228 2.36042 A37 1.86331 -0.00022 -0.00014 -0.00053 -0.00067 1.86264 A38 1.88821 0.00016 -0.00004 0.00031 0.00027 1.88848 A39 1.89687 -0.00018 -0.00038 -0.00082 -0.00119 1.89568 A40 1.85752 -0.00012 0.00028 0.00024 0.00053 1.85805 A41 2.02861 0.00014 0.00058 0.00112 0.00170 2.03031 A42 1.89026 0.00005 -0.00055 -0.00089 -0.00145 1.88881 A43 1.89517 -0.00008 0.00010 -0.00001 0.00008 1.89525 A44 1.88451 -0.00116 -0.00025 -0.00066 -0.00093 1.88358 A45 1.73327 0.00055 0.00379 0.00241 0.00620 1.73947 A46 1.39920 0.00061 -0.00061 -0.00071 -0.00132 1.39788 A47 1.91903 0.00016 -0.00036 0.00018 -0.00019 1.91885 A48 2.35955 -0.00007 -0.00062 -0.00020 -0.00081 2.35874 A49 1.95436 -0.00005 0.00022 -0.00018 0.00003 1.95439 A50 1.86247 -0.00013 0.00005 -0.00037 -0.00032 1.86215 D1 -0.51108 0.00038 0.00251 0.00361 0.00613 -0.50496 D2 2.93735 0.00041 0.00024 0.00145 0.00170 2.93905 D3 1.16639 0.00108 0.00158 0.00181 0.00339 1.16978 D4 2.83719 -0.00009 -0.00059 0.00645 0.00586 2.84305 D5 0.00244 -0.00006 -0.00286 0.00429 0.00144 0.00388 D6 -1.76852 0.00061 -0.00153 0.00465 0.00312 -1.76540 D7 -0.00412 -0.00001 0.00047 -0.00068 -0.00021 -0.00433 D8 -2.94633 -0.00042 -0.00506 0.00407 -0.00099 -2.94732 D9 2.93789 0.00042 0.00344 -0.00357 -0.00012 2.93777 D10 -0.00433 0.00001 -0.00208 0.00119 -0.00089 -0.00522 D11 0.50100 -0.00042 -0.00394 -0.00508 -0.00902 0.49198 D12 2.68396 0.00006 -0.00461 -0.00518 -0.00979 2.67417 D13 -1.60282 0.00006 -0.00366 -0.00500 -0.00866 -1.61149 D14 -2.93053 -0.00045 -0.00208 -0.00320 -0.00527 -2.93580 D15 -0.74757 0.00003 -0.00274 -0.00330 -0.00604 -0.75361 D16 1.24883 0.00003 -0.00180 -0.00311 -0.00491 1.24392 D17 -1.19398 -0.00103 -0.00091 -0.00269 -0.00360 -1.19759 D18 0.98897 -0.00055 -0.00157 -0.00280 -0.00437 0.98460 D19 2.98537 -0.00055 -0.00063 -0.00261 -0.00324 2.98213 D20 -0.99228 0.00021 -0.00431 -0.00445 -0.00877 -1.00104 D21 1.00835 0.00025 -0.00316 -0.00344 -0.00659 1.00176 D22 2.94363 0.00020 -0.00348 -0.00399 -0.00747 2.93616 D23 1.13665 -0.00027 -0.00377 -0.00346 -0.00722 1.12943 D24 3.13728 -0.00023 -0.00261 -0.00244 -0.00505 3.13223 D25 -1.21063 -0.00028 -0.00294 -0.00299 -0.00592 -1.21655 D26 -3.12464 0.00005 -0.00283 -0.00344 -0.00627 -3.13091 D27 -1.12401 0.00008 -0.00168 -0.00242 -0.00410 -1.12811 D28 0.81126 0.00003 -0.00200 -0.00297 -0.00498 0.80629 D29 -0.02118 -0.00001 0.00211 0.00348 0.00559 -0.01559 D30 2.16713 0.00032 0.00224 0.00429 0.00653 2.17366 D31 -2.10740 0.00020 0.00182 0.00411 0.00593 -2.10147 D32 -2.21197 -0.00031 0.00242 0.00349 0.00592 -2.20606 D33 -0.02367 0.00002 0.00255 0.00431 0.00686 -0.01681 D34 1.98499 -0.00010 0.00213 0.00412 0.00626 1.99125 D35 2.06198 -0.00020 0.00242 0.00379 0.00621 2.06819 D36 -2.03290 0.00013 0.00255 0.00460 0.00715 -2.02575 D37 -0.02424 0.00001 0.00213 0.00442 0.00655 -0.01769 D38 -0.46868 0.00040 0.00068 -0.00088 -0.00019 -0.46887 D39 2.96338 0.00037 -0.00073 -0.00269 -0.00342 2.95996 D40 1.22132 0.00099 -0.00141 -0.00161 -0.00302 1.21829 D41 -2.64968 -0.00008 0.00084 -0.00146 -0.00062 -2.65030 D42 0.78237 -0.00010 -0.00057 -0.00327 -0.00384 0.77853 D43 -0.95969 0.00052 -0.00125 -0.00219 -0.00344 -0.96313 D44 1.63670 -0.00005 0.00062 -0.00153 -0.00090 1.63580 D45 -1.21442 -0.00007 -0.00079 -0.00334 -0.00413 -1.21855 D46 -2.95649 0.00054 -0.00146 -0.00226 -0.00373 -2.96022 D47 0.50594 -0.00040 -0.00215 -0.00078 -0.00293 0.50301 D48 -2.84201 0.00004 0.00359 -0.00563 -0.00204 -2.84405 D49 -2.94278 -0.00039 -0.00048 0.00111 0.00063 -2.94215 D50 -0.00755 0.00005 0.00525 -0.00374 0.00151 -0.00603 D51 -1.17018 -0.00096 -0.00069 0.00080 0.00011 -1.17006 D52 1.76505 -0.00052 0.00504 -0.00405 0.00100 1.76606 D53 -3.10878 0.00016 -0.00317 -0.00359 -0.00676 -3.11555 D54 -1.10155 0.00024 -0.00349 -0.00414 -0.00764 -1.10919 D55 1.24542 0.00023 -0.00416 -0.00428 -0.00843 1.23699 D56 -0.97636 -0.00035 -0.00297 -0.00345 -0.00643 -0.98279 D57 1.03087 -0.00028 -0.00330 -0.00401 -0.00731 1.02357 D58 -2.90534 -0.00029 -0.00397 -0.00415 -0.00810 -2.91344 D59 1.15315 -0.00008 -0.00368 -0.00330 -0.00698 1.14617 D60 -3.12280 -0.00001 -0.00400 -0.00385 -0.00786 -3.13066 D61 -0.77583 -0.00002 -0.00468 -0.00399 -0.00866 -0.78449 D62 1.92018 -0.00082 0.00112 -0.00112 -0.00001 1.92017 D63 -0.05667 0.00022 0.00112 -0.00082 0.00031 -0.05637 D64 -2.91677 0.00010 0.00392 0.00070 0.00463 -2.91214 D65 -0.02197 0.00017 0.00438 0.00467 0.00906 -0.01291 D66 -1.89609 0.00001 0.00028 0.00213 0.00241 -1.89368 D67 1.62078 -0.00015 0.00297 0.00286 0.00583 1.62661 D68 1.87567 0.00007 0.00281 0.00215 0.00496 1.88062 D69 0.00155 -0.00009 -0.00129 -0.00040 -0.00169 -0.00014 D70 -2.76477 -0.00025 0.00139 0.00034 0.00173 -2.76304 D71 -1.64169 0.00026 -0.00039 0.00041 0.00003 -1.64166 D72 2.76737 0.00010 -0.00449 -0.00213 -0.00661 2.76076 D73 0.00106 -0.00006 -0.00180 -0.00140 -0.00319 -0.00214 D74 2.11565 -0.00019 -0.00104 0.00091 -0.00013 2.11552 D75 -1.95049 -0.00002 -0.00060 0.00197 0.00137 -1.94912 D76 0.08759 -0.00027 -0.00053 0.00167 0.00115 0.08873 D77 -0.08665 0.00021 -0.00023 -0.00191 -0.00214 -0.08879 D78 -2.11334 0.00005 -0.00006 -0.00195 -0.00201 -2.11535 D79 1.95257 -0.00011 -0.00048 -0.00274 -0.00322 1.94935 D80 -1.91959 0.00091 -0.00044 0.00101 0.00057 -1.91902 D81 0.05422 -0.00007 0.00092 0.00145 0.00236 0.05658 D82 2.91353 0.00004 -0.00127 0.00087 -0.00040 2.91314 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.019681 0.001800 NO RMS Displacement 0.005060 0.001200 NO Predicted change in Energy=-1.053006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642755 -0.713625 1.466439 2 6 0 -1.150120 -1.311332 0.354780 3 6 0 -2.182442 -0.631597 -0.508248 4 6 0 -2.099202 0.907444 -0.473474 5 6 0 -1.015493 1.432541 0.433335 6 6 0 -0.574679 0.725235 1.508632 7 1 0 -0.120145 -1.279472 2.232470 8 1 0 -1.049598 -2.385348 0.200085 9 1 0 -2.131470 -0.994410 -1.551952 10 1 0 -1.989482 1.308422 -1.498778 11 1 0 -0.814796 2.500208 0.344947 12 1 0 -0.007142 1.193619 2.307966 13 6 0 0.628750 0.703220 -0.929750 14 8 0 1.765219 1.094466 -0.190650 15 6 0 2.382516 -0.125749 0.305050 16 6 0 0.552217 -0.662387 -0.978945 17 1 0 3.410290 -0.169343 -0.076500 18 1 0 2.266449 -0.158915 1.395922 19 8 0 1.634857 -1.230774 -0.274672 20 1 0 -3.064862 1.315805 -0.102566 21 1 0 -3.181119 -0.950467 -0.136267 22 1 0 0.238782 1.507877 -1.517780 23 1 0 0.075310 -1.372820 -1.621635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360316 0.000000 3 C 2.505345 1.507497 0.000000 4 C 2.917596 2.551417 1.541683 0.000000 5 C 2.410864 2.748297 2.551277 1.507467 0.000000 6 C 1.441088 2.410418 2.914396 2.507213 1.360465 7 H 1.086328 2.141864 3.490608 4.002674 3.375434 8 H 2.136313 1.089745 2.204702 3.521055 3.825159 9 H 3.377247 2.167745 1.106142 2.186596 3.328192 10 H 3.833388 3.317125 2.186791 1.106377 2.167284 11 H 3.408235 3.826275 3.522301 2.203727 1.089956 12 H 2.179392 3.375813 3.999301 3.492137 2.141984 13 C 3.060375 2.978727 3.140414 2.773377 2.256866 14 O 3.437075 3.818974 4.320208 3.879268 2.869845 15 C 3.293431 3.726606 4.664351 4.664695 3.740479 16 C 2.722221 2.257854 2.775043 3.122482 2.973377 17 H 4.370821 4.720961 5.628386 5.627749 4.734291 18 H 2.962456 3.752996 4.862296 4.867306 3.772326 19 O 2.913148 2.856360 3.871090 4.307516 3.823463 20 H 3.528025 3.282873 2.176148 1.112129 2.121493 21 H 3.011321 2.120451 1.112387 2.176255 3.270033 22 H 3.823316 3.658343 3.385089 2.630070 2.320717 23 H 3.238265 2.326301 2.624211 3.353562 3.644558 6 7 8 9 10 6 C 0.000000 7 H 2.179311 0.000000 8 H 3.407869 2.493478 0.000000 9 H 3.840307 4.295176 2.484912 0.000000 10 H 3.374358 4.910583 4.172943 2.307817 0.000000 11 H 2.135965 4.281503 4.893340 4.188581 2.489893 12 H 1.086469 2.476823 4.282392 4.919269 4.293501 13 C 2.719271 3.806776 3.692239 3.299681 2.746853 14 O 2.915308 3.880940 4.492770 4.626093 3.981804 15 C 3.304207 3.362936 4.110500 4.957731 4.942166 16 C 3.063239 3.338570 2.631448 2.764191 3.257998 17 H 4.380969 4.362075 4.987763 5.793858 5.776175 18 H 2.977656 2.766097 4.169316 5.360010 5.352132 19 O 3.447926 3.060746 2.960530 3.984034 4.591490 20 H 3.024193 4.567189 4.225094 2.882540 1.762358 21 H 3.508162 3.884420 2.591408 1.762913 2.894653 22 H 3.230080 4.686418 4.446142 3.446839 2.237255 23 H 3.823990 3.860187 2.368395 2.240073 3.386372 11 12 13 14 15 11 H 0.000000 12 H 2.492573 0.000000 13 C 2.633979 3.335814 0.000000 14 O 2.986546 3.064993 1.410995 0.000000 15 C 4.137638 3.385686 2.299482 1.454544 0.000000 16 C 3.690992 3.815943 1.368634 2.275811 2.299264 17 H 5.015523 4.384311 3.037493 2.077618 1.097178 18 H 4.203517 2.798283 2.972219 2.083124 1.097531 19 O 4.506102 3.904339 2.276337 2.330406 1.454699 20 H 2.581836 3.895542 3.834353 4.835953 5.649616 21 H 4.211676 4.543733 4.228404 5.352661 5.641715 22 H 2.358920 3.846501 1.070199 2.064508 3.253772 23 H 4.433969 4.694164 2.257198 3.315270 3.254305 16 17 18 19 20 16 C 0.000000 17 H 3.037445 0.000000 18 H 2.971879 1.864539 0.000000 19 O 1.411089 2.077996 2.082948 0.000000 20 H 4.214801 6.643338 5.730894 5.348088 0.000000 21 H 3.838085 6.637801 5.714031 4.826112 2.269502 22 H 2.258014 3.866369 3.921643 3.315802 3.599138 23 H 1.070144 3.867543 3.921773 2.065593 4.404198 21 22 23 21 H 0.000000 22 H 4.432579 0.000000 23 H 3.604030 2.887200 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 0.590634 0.715026 1.436188 2 6 0 1.040514 1.373679 0.334260 3 6 0 2.086626 0.777069 -0.572522 4 6 0 2.084319 -0.764546 -0.586715 5 6 0 1.050535 -1.374585 0.325206 6 6 0 0.598429 -0.726035 1.432385 7 1 0 0.057095 1.227908 2.231421 8 1 0 0.880768 2.445279 0.217221 9 1 0 1.992847 1.169689 -1.602378 10 1 0 1.972011 -1.137950 -1.622102 11 1 0 0.903624 -2.447995 0.205984 12 1 0 0.074560 -1.248851 2.227773 13 6 0 -0.660343 -0.689959 -0.977725 14 8 0 -1.757620 -1.163849 -0.227847 15 6 0 -2.425929 0.005765 0.320847 16 6 0 -0.656049 0.678656 -0.983512 17 1 0 -3.463092 0.007245 -0.037050 18 1 0 -2.286656 0.010303 1.409496 19 8 0 -1.750265 1.166524 -0.237961 20 1 0 3.078183 -1.133037 -0.250146 21 1 0 3.075679 1.136136 -0.211620 22 1 0 -0.242721 -1.453846 -1.600135 23 1 0 -0.231638 1.433306 -1.612468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9455883 1.0680980 0.9792369 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 381.3427231216 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000720 0.000438 0.000295 Ang= 0.10 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) = -0.131789329159E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026869 -0.000070980 -0.000053598 2 6 -0.017481257 -0.006488426 0.013843461 3 6 -0.000013016 -0.000025962 -0.000042500 4 6 0.000024258 -0.000011403 -0.000113045 5 6 -0.016904227 0.007432011 0.014541656 6 6 -0.000125321 0.000178771 -0.000054083 7 1 -0.000019727 -0.000021916 0.000042804 8 1 -0.000044097 -0.000069687 -0.000019422 9 1 -0.000008080 -0.000007310 0.000030134 10 1 -0.000036193 -0.000017114 0.000061035 11 1 0.000033006 0.000013424 -0.000051564 12 1 -0.000002432 -0.000001836 -0.000031713 13 6 0.017139983 -0.007712983 -0.014297617 14 8 -0.000205810 0.000003258 -0.000032489 15 6 0.000115704 -0.000073768 0.000072001 16 6 0.017735770 0.006716328 -0.013743556 17 1 0.000022239 -0.000016550 -0.000029914 18 1 -0.000082749 0.000023850 0.000057685 19 8 -0.000082252 0.000177537 -0.000189579 20 1 -0.000020086 0.000004177 0.000019707 21 1 0.000007150 0.000004446 -0.000065552 22 1 -0.000008657 -0.000062918 -0.000011896 23 1 -0.000017335 0.000027053 0.000068043 ------------------------------------------------------------------- Cartesian Forces: Max 0.017735770 RMS 0.005644404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022950266 RMS 0.002614368 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.24D-05 DEPred=-1.05D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 2.4000D+00 1.4244D-01 Trust test= 1.17D+00 RLast= 4.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00478 0.01062 0.01379 0.01474 Eigenvalues --- 0.01647 0.01773 0.01966 0.02276 0.02404 Eigenvalues --- 0.02789 0.02837 0.03350 0.04005 0.04460 Eigenvalues --- 0.04770 0.05172 0.06570 0.07048 0.07528 Eigenvalues --- 0.07577 0.07907 0.08106 0.08585 0.08648 Eigenvalues --- 0.09998 0.10398 0.10917 0.11241 0.11522 Eigenvalues --- 0.11745 0.12317 0.13151 0.14955 0.15062 Eigenvalues --- 0.15774 0.19060 0.20671 0.25088 0.25528 Eigenvalues --- 0.29110 0.32487 0.33387 0.33742 0.33822 Eigenvalues --- 0.33970 0.34001 0.34108 0.34210 0.34343 Eigenvalues --- 0.34369 0.34942 0.35144 0.35447 0.38675 Eigenvalues --- 0.39614 0.40644 0.43005 0.48739 0.56802 Eigenvalues --- 0.684831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.46300723D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15243 -0.12677 -0.02760 -0.01203 0.01398 Iteration 1 RMS(Cart)= 0.00265035 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57062 0.00039 0.00012 0.00011 0.00022 2.57085 R2 2.72326 0.00092 -0.00024 0.00010 -0.00015 2.72311 R3 2.05286 0.00003 0.00022 0.00011 0.00033 2.05319 R4 2.84876 0.00032 0.00014 -0.00003 0.00011 2.84886 R5 2.05932 0.00007 0.00002 0.00019 0.00021 2.05952 R6 4.26672 0.02286 0.00000 0.00000 0.00000 4.26672 R7 2.91336 0.00076 0.00021 -0.00004 0.00017 2.91353 R8 2.09030 -0.00003 0.00002 -0.00006 -0.00004 2.09026 R9 2.10211 -0.00003 0.00004 -0.00009 -0.00005 2.10205 R10 2.84870 0.00039 0.00018 0.00015 0.00033 2.84903 R11 2.09075 -0.00007 0.00000 -0.00017 -0.00017 2.09058 R12 2.10162 0.00003 0.00010 0.00006 0.00016 2.10178 R13 2.57091 0.00023 0.00016 -0.00049 -0.00033 2.57057 R14 2.05972 0.00002 -0.00001 0.00006 0.00005 2.05977 R15 4.26486 0.02295 0.00000 0.00000 0.00000 4.26486 R16 2.05313 -0.00003 0.00014 -0.00005 0.00008 2.05321 R17 2.66639 -0.00009 0.00024 -0.00018 0.00005 2.66645 R18 2.58634 -0.00175 -0.00012 -0.00004 -0.00016 2.58619 R19 2.02238 -0.00004 0.00002 -0.00004 -0.00002 2.02237 R20 2.74869 -0.00005 0.00009 0.00014 0.00023 2.74892 R21 2.07337 0.00003 -0.00040 0.00014 -0.00026 2.07311 R22 2.07403 0.00007 -0.00020 0.00017 -0.00003 2.07400 R23 2.74898 -0.00011 0.00009 0.00005 0.00014 2.74913 R24 2.66657 -0.00013 0.00023 -0.00034 -0.00012 2.66645 R25 2.02228 -0.00005 0.00011 -0.00008 0.00004 2.02232 A1 2.07174 0.00038 0.00020 -0.00002 0.00018 2.07193 A2 2.12565 -0.00020 -0.00016 0.00002 -0.00014 2.12551 A3 2.06770 -0.00010 -0.00002 0.00015 0.00013 2.06783 A4 2.12367 -0.00065 0.00039 0.00034 0.00072 2.12439 A5 2.11139 0.00031 -0.00033 0.00002 -0.00032 2.11108 A6 1.64610 0.00046 -0.00063 -0.00002 -0.00065 1.64544 A7 2.01119 0.00029 0.00018 -0.00048 -0.00030 2.01089 A8 1.61935 0.00043 -0.00023 -0.00009 -0.00032 1.61903 A9 1.70103 -0.00076 0.00011 0.00056 0.00066 1.70169 A10 1.98258 0.00033 -0.00008 -0.00015 -0.00024 1.98234 A11 1.93984 -0.00014 0.00010 -0.00011 -0.00001 1.93983 A12 1.86931 -0.00006 0.00022 0.00032 0.00055 1.86986 A13 1.92435 0.00025 -0.00010 0.00011 0.00001 1.92436 A14 1.90402 -0.00046 -0.00016 0.00007 -0.00009 1.90393 A15 1.83679 0.00003 0.00004 -0.00024 -0.00020 1.83659 A16 1.98244 0.00037 0.00007 -0.00003 0.00003 1.98248 A17 1.92437 0.00020 -0.00007 0.00004 -0.00004 1.92434 A18 1.90414 -0.00044 -0.00016 0.00000 -0.00015 1.90398 A19 1.93899 -0.00013 0.00015 0.00008 0.00024 1.93923 A20 1.87097 -0.00011 0.00000 -0.00004 -0.00003 1.87094 A21 1.83600 0.00005 -0.00001 -0.00006 -0.00007 1.83593 A22 2.12621 -0.00064 0.00016 -0.00011 0.00006 2.12626 A23 2.00954 0.00029 0.00007 -0.00014 -0.00006 2.00947 A24 1.61868 0.00035 -0.00038 -0.00023 -0.00062 1.61807 A25 2.11029 0.00031 -0.00004 0.00013 0.00009 2.11038 A26 1.64416 0.00049 -0.00021 0.00087 0.00066 1.64482 A27 1.70462 -0.00075 -0.00007 -0.00030 -0.00036 1.70425 A28 2.07219 0.00036 -0.00003 -0.00018 -0.00021 2.07198 A29 2.06764 -0.00009 0.00007 0.00025 0.00033 2.06797 A30 2.12542 -0.00020 0.00003 0.00006 0.00009 2.12551 A31 1.75262 0.00034 -0.00068 -0.00189 -0.00257 1.75005 A32 1.87907 -0.00113 0.00022 0.00041 0.00063 1.87969 A33 1.39327 0.00067 0.00108 0.00048 0.00156 1.39484 A34 1.91829 0.00027 0.00010 -0.00002 0.00007 1.91836 A35 1.95285 -0.00011 0.00007 0.00042 0.00050 1.95334 A36 2.36042 -0.00009 -0.00046 -0.00017 -0.00063 2.35978 A37 1.86264 -0.00011 -0.00013 0.00012 0.00000 1.86264 A38 1.88848 0.00019 0.00004 0.00019 0.00023 1.88871 A39 1.89568 -0.00009 -0.00027 -0.00028 -0.00055 1.89513 A40 1.85805 -0.00029 0.00005 -0.00037 -0.00033 1.85772 A41 2.03031 0.00004 0.00041 0.00045 0.00086 2.03116 A42 1.88881 0.00018 -0.00029 -0.00001 -0.00030 1.88851 A43 1.89525 -0.00007 0.00004 -0.00006 -0.00001 1.89524 A44 1.88358 -0.00117 -0.00011 -0.00050 -0.00061 1.88297 A45 1.73947 0.00049 0.00088 0.00122 0.00209 1.74157 A46 1.39788 0.00061 0.00003 -0.00113 -0.00110 1.39678 A47 1.91885 0.00021 -0.00002 -0.00008 -0.00010 1.91875 A48 2.35874 -0.00005 -0.00027 0.00024 -0.00002 2.35872 A49 1.95439 -0.00009 0.00006 0.00010 0.00016 1.95455 A50 1.86215 -0.00005 -0.00006 0.00025 0.00019 1.86234 D1 -0.50496 0.00027 0.00097 0.00008 0.00105 -0.50391 D2 2.93905 0.00043 0.00001 0.00065 0.00067 2.93972 D3 1.16978 0.00098 0.00035 0.00001 0.00036 1.17013 D4 2.84305 -0.00017 0.00080 -0.00076 0.00004 2.84309 D5 0.00388 -0.00002 -0.00015 -0.00019 -0.00034 0.00354 D6 -1.76540 0.00053 0.00019 -0.00084 -0.00065 -1.76605 D7 -0.00433 0.00001 0.00008 0.00070 0.00078 -0.00355 D8 -2.94732 -0.00038 -0.00032 -0.00003 -0.00035 -2.94767 D9 2.93777 0.00042 0.00022 0.00150 0.00173 2.93949 D10 -0.00522 0.00003 -0.00018 0.00077 0.00059 -0.00463 D11 0.49198 -0.00030 -0.00156 -0.00217 -0.00373 0.48826 D12 2.67417 0.00018 -0.00168 -0.00223 -0.00391 2.67026 D13 -1.61149 0.00011 -0.00146 -0.00238 -0.00384 -1.61533 D14 -2.93580 -0.00044 -0.00074 -0.00264 -0.00338 -2.93918 D15 -0.75361 0.00005 -0.00087 -0.00269 -0.00356 -0.75717 D16 1.24392 -0.00002 -0.00065 -0.00285 -0.00350 1.24042 D17 -1.19759 -0.00104 -0.00071 -0.00212 -0.00284 -1.20042 D18 0.98460 -0.00055 -0.00084 -0.00218 -0.00302 0.98158 D19 2.98213 -0.00062 -0.00062 -0.00234 -0.00296 2.97918 D20 -1.00104 0.00027 -0.00115 -0.00274 -0.00389 -1.00493 D21 1.00176 0.00032 -0.00083 -0.00246 -0.00329 0.99846 D22 2.93616 0.00023 -0.00088 -0.00264 -0.00352 2.93264 D23 1.12943 -0.00029 -0.00086 -0.00241 -0.00327 1.12616 D24 3.13223 -0.00024 -0.00054 -0.00213 -0.00267 3.12956 D25 -1.21655 -0.00032 -0.00059 -0.00231 -0.00289 -1.21945 D26 -3.13091 -0.00001 -0.00070 -0.00285 -0.00355 -3.13446 D27 -1.12811 0.00004 -0.00038 -0.00257 -0.00295 -1.13106 D28 0.80629 -0.00005 -0.00042 -0.00275 -0.00317 0.80311 D29 -0.01559 0.00000 0.00101 0.00312 0.00413 -0.01146 D30 2.17366 0.00028 0.00121 0.00324 0.00444 2.17810 D31 -2.10147 0.00020 0.00106 0.00319 0.00425 -2.09722 D32 -2.20606 -0.00027 0.00102 0.00330 0.00432 -2.20174 D33 -0.01681 0.00000 0.00122 0.00341 0.00463 -0.01218 D34 1.99125 -0.00007 0.00108 0.00336 0.00444 1.99569 D35 2.06819 -0.00019 0.00112 0.00348 0.00460 2.07280 D36 -2.02575 0.00009 0.00132 0.00360 0.00492 -2.02083 D37 -0.01769 0.00001 0.00118 0.00355 0.00473 -0.01296 D38 -0.46887 0.00028 -0.00005 -0.00263 -0.00267 -0.47155 D39 2.95996 0.00037 -0.00077 -0.00222 -0.00299 2.95697 D40 1.21829 0.00100 -0.00052 -0.00176 -0.00228 1.21601 D41 -2.65030 -0.00018 -0.00013 -0.00272 -0.00285 -2.65315 D42 0.77853 -0.00009 -0.00085 -0.00231 -0.00316 0.77537 D43 -0.96313 0.00054 -0.00060 -0.00185 -0.00245 -0.96558 D44 1.63580 -0.00012 -0.00020 -0.00267 -0.00287 1.63293 D45 -1.21855 -0.00003 -0.00091 -0.00227 -0.00318 -1.22174 D46 -2.96022 0.00060 -0.00066 -0.00181 -0.00247 -2.96269 D47 0.50301 -0.00029 -0.00057 0.00056 -0.00001 0.50300 D48 -2.84405 0.00013 -0.00015 0.00134 0.00119 -2.84287 D49 -2.94215 -0.00040 0.00021 0.00009 0.00030 -2.94185 D50 -0.00603 0.00002 0.00063 0.00087 0.00150 -0.00453 D51 -1.17006 -0.00092 -0.00001 0.00031 0.00030 -1.16977 D52 1.76606 -0.00050 0.00041 0.00108 0.00150 1.76755 D53 -3.11555 0.00022 -0.00099 -0.00208 -0.00306 -3.11861 D54 -1.10919 0.00028 -0.00110 -0.00278 -0.00388 -1.11307 D55 1.23699 0.00029 -0.00129 -0.00280 -0.00409 1.23290 D56 -0.98279 -0.00033 -0.00089 -0.00212 -0.00301 -0.98581 D57 1.02357 -0.00028 -0.00100 -0.00283 -0.00383 1.01973 D58 -2.91344 -0.00026 -0.00119 -0.00285 -0.00403 -2.91748 D59 1.14617 -0.00005 -0.00099 -0.00186 -0.00285 1.14331 D60 -3.13066 0.00001 -0.00110 -0.00257 -0.00367 -3.13433 D61 -0.78449 0.00003 -0.00129 -0.00259 -0.00387 -0.78836 D62 1.92017 -0.00083 -0.00012 -0.00116 -0.00128 1.91889 D63 -0.05637 0.00018 -0.00007 -0.00072 -0.00079 -0.05716 D64 -2.91214 0.00001 0.00081 -0.00131 -0.00050 -2.91264 D65 -0.01291 0.00009 0.00124 0.00327 0.00451 -0.00840 D66 -1.89368 0.00000 0.00029 0.00214 0.00243 -1.89125 D67 1.62661 -0.00024 0.00106 0.00119 0.00225 1.62886 D68 1.88062 0.00006 0.00061 0.00127 0.00188 1.88250 D69 -0.00014 -0.00003 -0.00034 0.00014 -0.00020 -0.00035 D70 -2.76304 -0.00027 0.00043 -0.00081 -0.00038 -2.76343 D71 -1.64166 0.00031 -0.00040 0.00220 0.00181 -1.63985 D72 2.76076 0.00021 -0.00135 0.00107 -0.00027 2.76049 D73 -0.00214 -0.00002 -0.00058 0.00012 -0.00045 -0.00259 D74 2.11552 -0.00013 0.00015 0.00088 0.00102 2.11654 D75 -1.94912 0.00000 0.00050 0.00138 0.00188 -1.94724 D76 0.08873 -0.00028 0.00044 0.00098 0.00142 0.09016 D77 -0.08879 0.00026 -0.00065 -0.00090 -0.00155 -0.09034 D78 -2.11535 0.00009 -0.00057 -0.00093 -0.00150 -2.11686 D79 1.94935 -0.00004 -0.00091 -0.00145 -0.00237 1.94699 D80 -1.91902 0.00088 0.00034 0.00052 0.00086 -1.91816 D81 0.05658 -0.00013 0.00062 0.00050 0.00112 0.05770 D82 2.91314 0.00004 -0.00004 0.00126 0.00123 2.91436 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010120 0.001800 NO RMS Displacement 0.002650 0.001200 NO Predicted change in Energy=-1.827858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642942 -0.714561 1.466259 2 6 0 -1.151349 -1.311502 0.354521 3 6 0 -2.181937 -0.630544 -0.509715 4 6 0 -2.098940 0.908528 -0.471850 5 6 0 -1.013566 1.432047 0.434166 6 6 0 -0.572763 0.724110 1.508831 7 1 0 -0.121744 -1.281569 2.232642 8 1 0 -1.052701 -2.385867 0.200280 9 1 0 -2.128344 -0.991397 -1.553945 10 1 0 -1.991518 1.311636 -1.496467 11 1 0 -0.811310 2.499423 0.345496 12 1 0 -0.004760 1.191793 2.308302 13 6 0 0.627470 0.700951 -0.931830 14 8 0 1.763549 1.095378 -0.193767 15 6 0 2.382029 -0.122945 0.305457 16 6 0 0.552717 -0.664773 -0.978072 17 1 0 3.410113 -0.166329 -0.074887 18 1 0 2.263946 -0.153560 1.396169 19 8 0 1.636361 -1.230081 -0.272990 20 1 0 -3.064093 1.315774 -0.098146 21 1 0 -3.181608 -0.950093 -0.141083 22 1 0 0.236097 1.503377 -1.521955 23 1 0 0.076377 -1.377199 -1.619008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360433 0.000000 3 C 2.506001 1.507554 0.000000 4 C 2.917297 2.551344 1.541774 0.000000 5 C 2.410499 2.748161 2.551526 1.507639 0.000000 6 C 1.441010 2.410583 2.915314 2.507255 1.360289 7 H 1.086503 2.142037 3.491239 4.002513 3.375437 8 H 2.136321 1.089853 2.204637 3.521280 3.825271 9 H 3.377083 2.167770 1.106120 2.186667 3.326920 10 H 3.834303 3.318568 2.186779 1.106289 2.167541 11 H 3.407954 3.826076 3.522314 2.203859 1.089982 12 H 2.179564 3.376154 4.000280 3.492145 2.141914 13 C 3.060793 2.978063 3.137488 2.772721 2.256866 14 O 3.438425 3.819727 4.318042 3.876992 2.867056 15 C 3.293618 3.728248 4.663899 4.663393 3.736928 16 C 2.721550 2.257853 2.774682 3.124552 2.973939 17 H 4.370692 4.722578 5.628108 5.626950 4.731054 18 H 2.961357 3.753678 4.860636 4.863363 3.765857 19 O 2.913069 2.858623 3.872323 4.308790 3.822186 20 H 3.525847 3.281170 2.176176 1.112216 2.121683 21 H 3.013943 2.120894 1.112359 2.176247 3.271989 22 H 3.823792 3.656462 3.380109 2.628491 2.322317 23 H 3.236570 2.325176 2.624502 3.357459 3.646281 6 7 8 9 10 6 C 0.000000 7 H 2.179465 0.000000 8 H 3.408020 2.493321 0.000000 9 H 3.839712 4.295216 2.485730 0.000000 10 H 3.374888 4.911926 4.175147 2.307811 0.000000 11 H 2.135881 4.281672 4.893405 4.186679 2.489288 12 H 1.086513 2.477283 4.282708 4.918626 4.293930 13 C 2.719912 3.808620 3.692302 3.293263 2.747881 14 O 2.914624 3.884799 4.495064 4.620773 3.980492 15 C 3.300971 3.365313 4.114517 4.955305 4.942961 16 C 3.062742 3.338266 2.632118 2.761594 3.263136 17 H 4.377710 4.363767 4.991871 5.791619 5.777792 18 H 2.971517 2.768323 4.172948 5.356991 5.350057 19 O 3.445864 3.061336 2.964942 3.983819 4.595512 20 H 3.023105 4.564667 4.223375 2.884097 1.762310 21 H 3.511587 3.886800 2.590409 1.762739 2.892888 22 H 3.232210 4.688387 4.444470 3.437369 2.235997 23 H 3.823645 3.857928 2.366862 2.239168 3.394266 11 12 13 14 15 11 H 0.000000 12 H 2.492594 0.000000 13 C 2.633657 3.337528 0.000000 14 O 2.981953 3.065381 1.411022 0.000000 15 C 4.132291 3.381817 2.299600 1.454666 0.000000 16 C 3.691143 3.815479 1.368550 2.275825 2.299436 17 H 5.010326 4.380119 3.038030 2.077790 1.097042 18 H 4.195167 2.790876 2.971165 2.082820 1.097512 19 O 4.503645 3.901516 2.276141 2.330282 1.454776 20 H 2.583190 3.894340 3.834145 4.833616 5.647393 21 H 4.213577 4.547475 4.226145 5.351757 5.642484 22 H 2.361471 3.850451 1.070191 2.064862 3.254133 23 H 4.435703 4.693620 2.257128 3.315343 3.254650 16 17 18 19 20 16 C 0.000000 17 H 3.037911 0.000000 18 H 2.970970 1.864904 0.000000 19 O 1.411027 2.077742 2.082992 0.000000 20 H 4.216415 6.641725 5.725375 5.348478 0.000000 21 H 3.837596 6.638483 5.714164 4.827900 2.269319 22 H 2.257639 3.867338 3.920849 3.315486 3.599122 23 H 1.070163 3.868373 3.920975 2.065661 4.407684 21 22 23 21 H 0.000000 22 H 4.427983 0.000000 23 H 3.602936 2.886633 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 0.591202 0.716893 1.435560 2 6 0 1.042365 1.373784 0.332961 3 6 0 2.086520 0.774779 -0.574592 4 6 0 2.083945 -0.766961 -0.584468 5 6 0 1.048205 -1.374365 0.327276 6 6 0 0.596351 -0.724107 1.433341 7 1 0 0.059247 1.231834 2.230763 8 1 0 0.884882 2.445783 0.215495 9 1 0 1.990320 1.164533 -1.605291 10 1 0 1.973874 -1.143179 -1.618982 11 1 0 0.899305 -2.447596 0.208681 12 1 0 0.071818 -1.245416 2.229338 13 6 0 -0.659423 -0.688107 -0.979055 14 8 0 -1.756319 -1.164103 -0.229902 15 6 0 -2.425167 0.004142 0.321367 16 6 0 -0.656326 0.680435 -0.982948 17 1 0 -3.462615 0.005465 -0.035286 18 1 0 -2.283709 0.007064 1.409721 19 8 0 -1.751154 1.166162 -0.237012 20 1 0 3.077184 -1.134558 -0.244803 21 1 0 3.076603 1.134595 -0.217363 22 1 0 -0.240875 -1.450284 -1.602923 23 1 0 -0.232284 1.436325 -1.610695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9452834 1.0683388 0.9795535 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 381.3541947251 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 0.000049 0.000144 Ang= 0.04 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) = -0.131815904480E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124402 -0.000234768 -0.000074186 2 6 -0.017448156 -0.006470610 0.013930148 3 6 0.000029045 0.000045101 0.000035007 4 6 0.000019030 -0.000042901 -0.000017324 5 6 -0.016990403 0.007559041 0.014266185 6 6 -0.000136130 0.000122166 0.000101843 7 1 -0.000040791 0.000026439 -0.000035617 8 1 -0.000046397 -0.000022112 -0.000015196 9 1 -0.000000630 -0.000015439 0.000019159 10 1 -0.000015687 -0.000000929 0.000043963 11 1 0.000018735 0.000008427 -0.000047132 12 1 0.000017835 -0.000030880 -0.000065985 13 6 0.017147478 -0.007628428 -0.014267756 14 8 -0.000147653 -0.000000775 -0.000067160 15 6 -0.000063645 -0.000035339 -0.000019000 16 6 0.017746469 0.006641547 -0.013781830 17 1 0.000069115 0.000003128 -0.000018123 18 1 -0.000025310 -0.000004193 0.000075215 19 8 -0.000087695 0.000107159 -0.000129417 20 1 0.000028158 0.000002714 0.000021466 21 1 0.000029759 -0.000008069 -0.000038807 22 1 -0.000002061 -0.000033441 0.000025367 23 1 0.000023338 0.000012161 0.000059183 ------------------------------------------------------------------- Cartesian Forces: Max 0.017746469 RMS 0.005639804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022949392 RMS 0.002616412 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.66D-06 DEPred=-1.83D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.4000D+00 7.7511D-02 Trust test= 1.45D+00 RLast= 2.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00473 0.01030 0.01323 0.01507 Eigenvalues --- 0.01662 0.01747 0.01934 0.02261 0.02387 Eigenvalues --- 0.02738 0.02888 0.03336 0.03979 0.04546 Eigenvalues --- 0.04771 0.05151 0.06460 0.07067 0.07426 Eigenvalues --- 0.07583 0.07917 0.08100 0.08582 0.08709 Eigenvalues --- 0.09592 0.10470 0.10752 0.11274 0.11519 Eigenvalues --- 0.11940 0.12139 0.13128 0.14958 0.15073 Eigenvalues --- 0.15774 0.19362 0.20598 0.25227 0.25512 Eigenvalues --- 0.30838 0.32569 0.33679 0.33814 0.33943 Eigenvalues --- 0.33995 0.34100 0.34171 0.34254 0.34337 Eigenvalues --- 0.34380 0.34759 0.35206 0.35655 0.38691 Eigenvalues --- 0.39536 0.42930 0.43176 0.49119 0.56921 Eigenvalues --- 0.673311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.44943967D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01078 -0.92157 -0.26939 0.15392 0.02626 Iteration 1 RMS(Cart)= 0.00406057 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57085 0.00022 0.00009 -0.00069 -0.00060 2.57025 R2 2.72311 0.00095 -0.00002 0.00003 0.00001 2.72312 R3 2.05319 -0.00006 0.00030 -0.00024 0.00006 2.05326 R4 2.84886 0.00027 0.00008 0.00009 0.00017 2.84903 R5 2.05952 0.00002 0.00026 -0.00002 0.00024 2.05976 R6 4.26672 0.02290 0.00000 0.00000 0.00000 4.26672 R7 2.91353 0.00075 0.00011 -0.00009 0.00002 2.91355 R8 2.09026 -0.00001 -0.00008 0.00007 -0.00001 2.09025 R9 2.10205 -0.00004 -0.00008 -0.00007 -0.00014 2.10191 R10 2.84903 0.00026 0.00028 -0.00012 0.00016 2.84918 R11 2.09058 -0.00004 -0.00023 -0.00001 -0.00024 2.09034 R12 2.10178 -0.00002 0.00017 -0.00006 0.00011 2.10190 R13 2.57057 0.00039 -0.00039 0.00066 0.00027 2.57085 R14 2.05977 0.00002 0.00009 0.00003 0.00012 2.05988 R15 4.26486 0.02295 0.00000 0.00000 0.00000 4.26486 R16 2.05321 -0.00005 0.00003 -0.00011 -0.00008 2.05313 R17 2.66645 -0.00011 -0.00020 -0.00007 -0.00027 2.66618 R18 2.58619 -0.00164 -0.00031 0.00023 -0.00007 2.58611 R19 2.02237 -0.00004 -0.00010 0.00000 -0.00011 2.02226 R20 2.74892 -0.00008 0.00035 -0.00007 0.00028 2.74920 R21 2.07311 0.00007 -0.00019 0.00010 -0.00009 2.07302 R22 2.07400 0.00008 0.00009 0.00010 0.00019 2.07419 R23 2.74913 -0.00011 0.00015 -0.00003 0.00012 2.74925 R24 2.66645 -0.00013 -0.00036 -0.00010 -0.00047 2.66598 R25 2.02232 -0.00005 -0.00009 0.00002 -0.00008 2.02224 A1 2.07193 0.00038 0.00011 -0.00005 0.00005 2.07198 A2 2.12551 -0.00020 -0.00017 -0.00005 -0.00022 2.12529 A3 2.06783 -0.00010 0.00010 0.00007 0.00017 2.06799 A4 2.12439 -0.00067 0.00075 0.00007 0.00082 2.12521 A5 2.11108 0.00031 -0.00025 -0.00009 -0.00034 2.11074 A6 1.64544 0.00050 0.00004 0.00032 0.00037 1.64581 A7 2.01089 0.00031 -0.00039 -0.00023 -0.00061 2.01028 A8 1.61903 0.00041 -0.00085 0.00017 -0.00068 1.61835 A9 1.70169 -0.00077 0.00044 0.00036 0.00080 1.70249 A10 1.98234 0.00039 -0.00028 0.00012 -0.00017 1.98218 A11 1.93983 -0.00015 0.00004 -0.00013 -0.00008 1.93975 A12 1.86986 -0.00011 0.00054 -0.00002 0.00053 1.87039 A13 1.92436 0.00022 0.00011 0.00002 0.00013 1.92449 A14 1.90393 -0.00045 -0.00006 0.00008 0.00002 1.90396 A15 1.83659 0.00005 -0.00035 -0.00010 -0.00045 1.83615 A16 1.98248 0.00036 -0.00001 -0.00013 -0.00015 1.98232 A17 1.92434 0.00022 0.00003 0.00016 0.00020 1.92453 A18 1.90398 -0.00043 -0.00017 0.00012 -0.00005 1.90393 A19 1.93923 -0.00014 0.00032 0.00005 0.00037 1.93960 A20 1.87094 -0.00012 -0.00010 -0.00028 -0.00038 1.87056 A21 1.83593 0.00006 -0.00008 0.00008 0.00000 1.83592 A22 2.12626 -0.00069 0.00005 -0.00055 -0.00049 2.12577 A23 2.00947 0.00032 -0.00018 0.00017 -0.00001 2.00946 A24 1.61807 0.00039 -0.00077 0.00017 -0.00060 1.61747 A25 2.11038 0.00033 0.00023 0.00024 0.00046 2.11084 A26 1.64482 0.00047 0.00108 0.00061 0.00168 1.64650 A27 1.70425 -0.00076 -0.00074 -0.00034 -0.00108 1.70318 A28 2.07198 0.00036 -0.00029 -0.00003 -0.00032 2.07166 A29 2.06797 -0.00010 0.00021 -0.00007 0.00015 2.06812 A30 2.12551 -0.00019 0.00003 0.00008 0.00012 2.12563 A31 1.75005 0.00041 -0.00244 -0.00117 -0.00361 1.74644 A32 1.87969 -0.00115 0.00054 0.00035 0.00088 1.88058 A33 1.39484 0.00064 0.00133 0.00050 0.00183 1.39666 A34 1.91836 0.00026 0.00009 0.00004 0.00013 1.91849 A35 1.95334 -0.00012 0.00044 0.00014 0.00059 1.95393 A36 2.35978 -0.00007 -0.00051 -0.00016 -0.00067 2.35912 A37 1.86264 -0.00014 -0.00005 -0.00011 -0.00015 1.86249 A38 1.88871 0.00016 0.00027 -0.00021 0.00006 1.88877 A39 1.89513 -0.00007 -0.00065 0.00024 -0.00041 1.89472 A40 1.85772 -0.00021 -0.00040 0.00010 -0.00030 1.85742 A41 2.03116 0.00000 0.00101 -0.00020 0.00082 2.03198 A42 1.88851 0.00018 -0.00035 0.00011 -0.00024 1.88828 A43 1.89524 -0.00008 0.00000 -0.00003 -0.00003 1.89521 A44 1.88297 -0.00117 -0.00059 -0.00043 -0.00102 1.88195 A45 1.74157 0.00047 0.00134 0.00144 0.00277 1.74434 A46 1.39678 0.00063 -0.00073 -0.00040 -0.00113 1.39565 A47 1.91875 0.00023 0.00000 -0.00008 -0.00007 1.91868 A48 2.35872 -0.00006 -0.00006 0.00017 0.00011 2.35883 A49 1.95455 -0.00011 0.00017 -0.00020 -0.00003 1.95451 A50 1.86234 -0.00011 0.00013 -0.00003 0.00009 1.86243 D1 -0.50391 0.00026 0.00082 -0.00070 0.00012 -0.50379 D2 2.93972 0.00043 0.00044 0.00033 0.00077 2.94049 D3 1.17013 0.00097 -0.00006 -0.00028 -0.00034 1.16979 D4 2.84309 -0.00017 0.00062 -0.00053 0.00010 2.84319 D5 0.00354 0.00000 0.00025 0.00050 0.00075 0.00428 D6 -1.76605 0.00054 -0.00025 -0.00011 -0.00037 -1.76642 D7 -0.00355 0.00001 0.00076 0.00094 0.00169 -0.00186 D8 -2.94767 -0.00037 0.00099 0.00098 0.00197 -2.94570 D9 2.93949 0.00041 0.00091 0.00076 0.00167 2.94116 D10 -0.00463 0.00003 0.00115 0.00080 0.00195 -0.00268 D11 0.48826 -0.00027 -0.00351 -0.00107 -0.00458 0.48368 D12 2.67026 0.00021 -0.00355 -0.00105 -0.00460 2.66566 D13 -1.61533 0.00013 -0.00363 -0.00124 -0.00487 -1.62020 D14 -2.93918 -0.00042 -0.00314 -0.00203 -0.00517 -2.94434 D15 -0.75717 0.00006 -0.00318 -0.00200 -0.00518 -0.76236 D16 1.24042 -0.00002 -0.00326 -0.00220 -0.00546 1.23496 D17 -1.20042 -0.00104 -0.00311 -0.00157 -0.00468 -1.20510 D18 0.98158 -0.00056 -0.00315 -0.00155 -0.00470 0.97688 D19 2.97918 -0.00063 -0.00324 -0.00174 -0.00498 2.97420 D20 -1.00493 0.00026 -0.00305 -0.00242 -0.00547 -1.01040 D21 0.99846 0.00032 -0.00265 -0.00203 -0.00469 0.99378 D22 2.93264 0.00023 -0.00274 -0.00246 -0.00520 2.92744 D23 1.12616 -0.00031 -0.00239 -0.00230 -0.00469 1.12147 D24 3.12956 -0.00025 -0.00200 -0.00191 -0.00391 3.12565 D25 -1.21945 -0.00035 -0.00208 -0.00234 -0.00442 -1.22387 D26 -3.13446 -0.00002 -0.00287 -0.00246 -0.00534 -3.13980 D27 -1.13106 0.00004 -0.00248 -0.00207 -0.00455 -1.13562 D28 0.80311 -0.00006 -0.00256 -0.00250 -0.00506 0.79805 D29 -0.01146 0.00001 0.00417 0.00255 0.00672 -0.00475 D30 2.17810 0.00027 0.00461 0.00264 0.00725 2.18535 D31 -2.09722 0.00022 0.00443 0.00290 0.00733 -2.08989 D32 -2.20174 -0.00027 0.00424 0.00260 0.00685 -2.19489 D33 -0.01218 0.00000 0.00468 0.00270 0.00739 -0.00479 D34 1.99569 -0.00006 0.00451 0.00296 0.00746 2.00315 D35 2.07280 -0.00020 0.00464 0.00266 0.00730 2.08010 D36 -2.02083 0.00007 0.00508 0.00276 0.00784 -2.01299 D37 -0.01296 0.00002 0.00490 0.00302 0.00792 -0.00505 D38 -0.47155 0.00028 -0.00297 -0.00236 -0.00534 -0.47688 D39 2.95697 0.00038 -0.00339 -0.00188 -0.00527 2.95170 D40 1.21601 0.00100 -0.00217 -0.00161 -0.00378 1.21223 D41 -2.65315 -0.00018 -0.00326 -0.00252 -0.00578 -2.65893 D42 0.77537 -0.00008 -0.00368 -0.00204 -0.00571 0.76965 D43 -0.96558 0.00054 -0.00246 -0.00176 -0.00423 -0.96981 D44 1.63293 -0.00012 -0.00327 -0.00248 -0.00575 1.62718 D45 -1.22174 -0.00001 -0.00369 -0.00200 -0.00569 -1.22742 D46 -2.96269 0.00061 -0.00247 -0.00172 -0.00420 -2.96689 D47 0.50300 -0.00027 0.00028 0.00065 0.00093 0.50393 D48 -2.84287 0.00013 0.00005 0.00059 0.00064 -2.84223 D49 -2.94185 -0.00040 0.00066 0.00011 0.00077 -2.94108 D50 -0.00453 0.00001 0.00043 0.00005 0.00048 -0.00405 D51 -1.16977 -0.00094 0.00050 0.00014 0.00064 -1.16912 D52 1.76755 -0.00053 0.00027 0.00008 0.00035 1.76791 D53 -3.11861 0.00025 -0.00259 -0.00188 -0.00447 -3.12308 D54 -1.11307 0.00031 -0.00337 -0.00222 -0.00559 -1.11867 D55 1.23290 0.00034 -0.00351 -0.00223 -0.00574 1.22716 D56 -0.98581 -0.00036 -0.00251 -0.00235 -0.00487 -0.99067 D57 1.01973 -0.00030 -0.00330 -0.00269 -0.00599 1.01374 D58 -2.91748 -0.00027 -0.00343 -0.00270 -0.00613 -2.92361 D59 1.14331 -0.00005 -0.00219 -0.00204 -0.00423 1.13908 D60 -3.13433 0.00001 -0.00297 -0.00238 -0.00536 -3.13969 D61 -0.78836 0.00004 -0.00311 -0.00239 -0.00550 -0.79386 D62 1.91889 -0.00083 -0.00182 -0.00056 -0.00239 1.91650 D63 -0.05716 0.00018 -0.00130 -0.00042 -0.00172 -0.05888 D64 -2.91264 0.00001 -0.00126 -0.00045 -0.00171 -2.91435 D65 -0.00840 0.00003 0.00375 0.00266 0.00640 -0.00199 D66 -1.89125 -0.00005 0.00249 0.00124 0.00372 -1.88752 D67 1.62886 -0.00027 0.00204 0.00169 0.00373 1.63259 D68 1.88250 0.00006 0.00122 0.00150 0.00272 1.88522 D69 -0.00035 -0.00002 -0.00004 0.00008 0.00003 -0.00031 D70 -2.76343 -0.00024 -0.00048 0.00052 0.00004 -2.76339 D71 -1.63985 0.00030 0.00145 0.00163 0.00307 -1.63678 D72 2.76049 0.00022 0.00018 0.00021 0.00039 2.76088 D73 -0.00259 0.00000 -0.00026 0.00065 0.00039 -0.00220 D74 2.11654 -0.00010 0.00158 0.00067 0.00226 2.11880 D75 -1.94724 -0.00003 0.00260 0.00045 0.00304 -1.94420 D76 0.09016 -0.00028 0.00206 0.00059 0.00265 0.09281 D77 -0.09034 0.00026 -0.00209 -0.00055 -0.00265 -0.09299 D78 -2.11686 0.00009 -0.00203 -0.00042 -0.00245 -2.11931 D79 1.94699 0.00002 -0.00306 -0.00023 -0.00329 1.94369 D80 -1.91816 0.00087 0.00140 0.00014 0.00154 -1.91662 D81 0.05770 -0.00014 0.00137 0.00030 0.00167 0.05937 D82 2.91436 0.00002 0.00166 0.00004 0.00170 2.91607 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014890 0.001800 NO RMS Displacement 0.004061 0.001200 NO Predicted change in Energy=-1.747203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644263 -0.716140 1.466512 2 6 0 -1.152747 -1.311519 0.354358 3 6 0 -2.180725 -0.628817 -0.511765 4 6 0 -2.098588 0.910194 -0.469326 5 6 0 -1.010580 1.431381 0.435015 6 6 0 -0.570670 0.722350 1.509508 7 1 0 -0.125302 -1.284757 2.233269 8 1 0 -1.056923 -2.386344 0.200665 9 1 0 -2.123123 -0.986883 -1.556734 10 1 0 -1.995210 1.316771 -1.492848 11 1 0 -0.805623 2.498231 0.345466 12 1 0 -0.000936 1.188554 2.308555 13 6 0 0.625736 0.697633 -0.935215 14 8 0 1.761221 1.096743 -0.199027 15 6 0 2.380962 -0.118787 0.305846 16 6 0 0.553590 -0.668336 -0.977044 17 1 0 3.409823 -0.161762 -0.072301 18 1 0 2.259878 -0.145680 1.396428 19 8 0 1.638444 -1.229109 -0.270701 20 1 0 -3.062663 1.315587 -0.090679 21 1 0 -3.181691 -0.949828 -0.148184 22 1 0 0.232048 1.496899 -1.527980 23 1 0 0.078424 -1.383786 -1.615411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360117 0.000000 3 C 2.506376 1.507644 0.000000 4 C 2.916760 2.551290 1.541786 0.000000 5 C 2.410398 2.747765 2.551479 1.507723 0.000000 6 C 1.441014 2.410355 2.916072 2.507110 1.360434 7 H 1.086537 2.141650 3.491451 4.001960 3.375624 8 H 2.135939 1.089978 2.204402 3.521522 3.825191 9 H 3.376440 2.167785 1.106115 2.186770 3.324578 10 H 3.836092 3.321117 2.186836 1.106160 2.167784 11 H 3.408073 3.825541 3.521956 2.203975 1.090044 12 H 2.179626 3.375784 4.001065 3.492027 2.142078 13 C 3.062669 2.977027 3.132890 2.772034 2.256866 14 O 3.441936 3.820624 4.314429 3.873756 2.863019 15 C 3.294840 3.729888 4.662361 4.661123 3.731255 16 C 2.721783 2.257853 2.773901 3.127872 2.974786 17 H 4.371602 4.724513 5.627210 5.625772 4.726039 18 H 2.960468 3.753811 4.857322 4.857173 3.755973 19 O 2.914069 2.861509 3.873566 4.310624 3.820153 20 H 3.521565 3.278342 2.176197 1.112276 2.121511 21 H 3.016686 2.121317 1.112283 2.176219 3.274752 22 H 3.825238 3.653500 3.372363 2.626182 2.324170 23 H 3.235162 2.324003 2.625218 3.363813 3.649019 6 7 8 9 10 6 C 0.000000 7 H 2.179601 0.000000 8 H 3.407857 2.492567 0.000000 9 H 3.838415 4.294664 2.486710 0.000000 10 H 3.375914 4.914107 4.178687 2.308087 0.000000 11 H 2.136340 4.282246 4.893178 4.183323 2.488044 12 H 1.086471 2.477580 4.282313 4.916978 4.294675 13 C 2.721887 3.812245 3.692218 3.283307 2.750208 14 O 2.914958 3.891859 4.498175 4.612266 3.979091 15 C 3.296733 3.369837 4.119701 4.950715 4.944392 16 C 3.062827 3.338709 2.632927 2.757228 3.271558 17 H 4.373569 4.367365 4.997509 5.787733 5.780865 18 H 2.962814 2.772522 4.177510 5.351587 5.347192 19 O 3.443475 3.063292 2.970923 3.982705 4.602021 20 H 3.020358 4.559673 4.220446 2.886767 1.762253 21 H 3.515900 3.889089 2.588419 1.762372 2.890213 22 H 3.235833 4.691726 4.441760 3.422986 2.234807 23 H 3.823905 3.855340 2.364797 2.237808 3.407050 11 12 13 14 15 11 H 0.000000 12 H 2.493289 0.000000 13 C 2.632694 3.340025 0.000000 14 O 2.974782 3.066203 1.410882 0.000000 15 C 4.123672 3.375415 2.299477 1.454815 0.000000 16 C 3.691021 3.814538 1.368512 2.275782 2.299369 17 H 5.002007 4.373227 3.038803 2.077927 1.096994 18 H 4.182353 2.779108 2.969538 2.082727 1.097613 19 O 4.499576 3.896823 2.275850 2.330192 1.454838 20 H 2.585169 3.891868 3.833979 4.830061 5.643379 21 H 4.216456 4.552521 4.222564 5.350086 5.642685 22 H 2.364154 3.855951 1.070134 2.065093 3.254411 23 H 4.438088 4.692626 2.257105 3.315263 3.254709 16 17 18 19 20 16 C 0.000000 17 H 3.038625 0.000000 18 H 2.969504 1.865422 0.000000 19 O 1.410778 2.077589 2.083103 0.000000 20 H 4.218872 6.638974 5.716313 5.348672 0.000000 21 H 3.836480 6.638891 5.713419 4.829774 2.269268 22 H 2.257247 3.868903 3.919480 3.315090 3.599143 23 H 1.070123 3.869463 3.919543 2.065389 4.413372 21 22 23 21 H 0.000000 22 H 4.420851 0.000000 23 H 3.601309 2.886103 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 0.593478 0.721008 1.434450 2 6 0 1.044695 1.373980 0.329938 3 6 0 2.085630 0.770857 -0.578735 4 6 0 2.083224 -0.770925 -0.581061 5 6 0 1.044740 -1.373785 0.330717 6 6 0 0.594480 -0.720005 1.435533 7 1 0 0.064255 1.239476 2.229231 8 1 0 0.890525 2.446420 0.210950 9 1 0 1.985352 1.155689 -1.610888 10 1 0 1.976799 -1.152380 -1.613900 11 1 0 0.892499 -2.446757 0.213461 12 1 0 0.068177 -1.238099 2.232404 13 6 0 -0.658566 -0.686175 -0.980537 14 8 0 -1.754627 -1.164742 -0.232064 15 6 0 -2.423647 0.001896 0.322782 16 6 0 -0.657283 0.682335 -0.982615 17 1 0 -3.461935 0.002546 -0.031271 18 1 0 -2.278580 0.003305 1.410765 19 8 0 -1.752518 1.165446 -0.236051 20 1 0 3.075352 -1.136720 -0.236049 21 1 0 3.077136 1.132532 -0.227622 22 1 0 -0.238563 -1.446427 -1.605678 23 1 0 -0.234364 1.439670 -1.609310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445765 1.0686629 0.9800710 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 381.3710412949 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000797 -0.000086 0.000196 Ang= 0.09 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) = -0.131838339414E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014407 -0.000074698 0.000176508 2 6 -0.017710425 -0.006704659 0.013642262 3 6 0.000048399 0.000069285 0.000049834 4 6 0.000004629 -0.000064090 0.000087276 5 6 -0.016940688 0.007544414 0.014303599 6 6 -0.000153771 0.000230532 -0.000087057 7 1 -0.000028443 0.000050732 -0.000019322 8 1 -0.000027133 0.000006948 -0.000035968 9 1 0.000012821 -0.000011703 0.000002844 10 1 0.000006288 0.000006411 0.000010009 11 1 0.000018111 -0.000040457 -0.000002729 12 1 0.000005087 -0.000024816 -0.000062409 13 6 0.017041714 -0.007594701 -0.014237972 14 8 -0.000013796 -0.000016690 -0.000026755 15 6 -0.000140914 0.000014451 -0.000065577 16 6 0.017680751 0.006623412 -0.013854959 17 1 0.000073174 0.000015637 0.000009466 18 1 0.000036034 -0.000024726 0.000035333 19 8 -0.000015459 0.000016035 0.000006203 20 1 0.000034987 0.000000616 0.000011533 21 1 0.000027256 -0.000014679 0.000003810 22 1 -0.000004844 0.000008505 0.000033478 23 1 0.000031816 -0.000015760 0.000020593 ------------------------------------------------------------------- Cartesian Forces: Max 0.017710425 RMS 0.005637188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022932868 RMS 0.002616222 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.24D-06 DEPred=-1.75D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 2.4000D+00 1.2063D-01 Trust test= 1.28D+00 RLast= 4.02D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00473 0.01007 0.01379 0.01505 Eigenvalues --- 0.01663 0.01690 0.01950 0.02188 0.02395 Eigenvalues --- 0.02701 0.02861 0.03330 0.03927 0.04332 Eigenvalues --- 0.04772 0.05099 0.06656 0.07140 0.07482 Eigenvalues --- 0.07609 0.07926 0.08108 0.08580 0.08685 Eigenvalues --- 0.09466 0.10421 0.10729 0.11251 0.11516 Eigenvalues --- 0.11865 0.12353 0.13096 0.15058 0.15108 Eigenvalues --- 0.15773 0.19185 0.20553 0.25237 0.25539 Eigenvalues --- 0.32603 0.33456 0.33473 0.33781 0.33945 Eigenvalues --- 0.34000 0.34047 0.34142 0.34197 0.34329 Eigenvalues --- 0.34492 0.34818 0.35247 0.35522 0.38733 Eigenvalues --- 0.39370 0.42981 0.43963 0.46999 0.56943 Eigenvalues --- 0.651411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.42773738D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03854 0.38069 -0.52527 0.05833 0.04771 Iteration 1 RMS(Cart)= 0.00142646 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57025 0.00053 0.00001 0.00037 0.00038 2.57063 R2 2.72312 0.00094 0.00014 0.00005 0.00019 2.72331 R3 2.05326 -0.00005 0.00000 -0.00013 -0.00013 2.05312 R4 2.84903 0.00023 -0.00002 -0.00005 -0.00007 2.84897 R5 2.05976 0.00000 0.00010 -0.00002 0.00007 2.05983 R6 4.26672 0.02291 0.00000 0.00000 0.00000 4.26672 R7 2.91355 0.00077 -0.00007 -0.00009 -0.00016 2.91339 R8 2.09025 0.00000 -0.00004 0.00007 0.00002 2.09028 R9 2.10191 -0.00002 -0.00005 -0.00002 -0.00007 2.10184 R10 2.84918 0.00024 0.00004 -0.00011 -0.00007 2.84911 R11 2.09034 -0.00001 -0.00010 0.00003 -0.00007 2.09027 R12 2.10190 -0.00003 0.00001 -0.00003 -0.00002 2.10188 R13 2.57085 0.00021 -0.00022 -0.00031 -0.00053 2.57032 R14 2.05988 -0.00004 0.00004 -0.00009 -0.00005 2.05984 R15 4.26486 0.02293 0.00000 0.00000 0.00000 4.26486 R16 2.05313 -0.00005 -0.00006 -0.00011 -0.00017 2.05297 R17 2.66618 -0.00001 -0.00019 0.00003 -0.00016 2.66602 R18 2.58611 -0.00156 -0.00024 0.00028 0.00004 2.58615 R19 2.02226 -0.00001 -0.00005 0.00000 -0.00006 2.02220 R20 2.74920 -0.00009 0.00006 -0.00006 0.00000 2.74921 R21 2.07302 0.00006 0.00014 0.00001 0.00016 2.07318 R22 2.07419 0.00003 0.00015 0.00000 0.00015 2.07433 R23 2.74925 -0.00009 -0.00002 -0.00002 -0.00004 2.74921 R24 2.66598 0.00000 -0.00025 0.00008 -0.00017 2.66581 R25 2.02224 -0.00002 -0.00009 0.00003 -0.00006 2.02218 A1 2.07198 0.00033 -0.00010 -0.00003 -0.00013 2.07185 A2 2.12529 -0.00015 0.00008 0.00010 0.00018 2.12547 A3 2.06799 -0.00011 0.00004 -0.00015 -0.00011 2.06788 A4 2.12521 -0.00073 0.00007 -0.00012 -0.00005 2.12516 A5 2.11074 0.00035 0.00011 0.00016 0.00027 2.11101 A6 1.64581 0.00045 0.00046 0.00017 0.00062 1.64643 A7 2.01028 0.00033 -0.00028 -0.00004 -0.00033 2.00995 A8 1.61835 0.00044 -0.00023 -0.00013 -0.00036 1.61799 A9 1.70249 -0.00077 0.00011 -0.00005 0.00006 1.70255 A10 1.98218 0.00039 -0.00007 0.00006 -0.00002 1.98216 A11 1.93975 -0.00015 -0.00004 -0.00002 -0.00006 1.93969 A12 1.87039 -0.00012 0.00010 -0.00016 -0.00005 1.87034 A13 1.92449 0.00022 0.00010 0.00004 0.00014 1.92463 A14 1.90396 -0.00044 0.00008 0.00004 0.00011 1.90407 A15 1.83615 0.00006 -0.00017 0.00004 -0.00013 1.83601 A16 1.98232 0.00040 -0.00005 0.00005 -0.00001 1.98232 A17 1.92453 0.00020 0.00005 0.00002 0.00007 1.92461 A18 1.90393 -0.00043 0.00004 0.00006 0.00010 1.90404 A19 1.93960 -0.00015 0.00003 -0.00001 0.00003 1.93963 A20 1.87056 -0.00013 -0.00004 -0.00020 -0.00024 1.87032 A21 1.83592 0.00007 -0.00003 0.00006 0.00003 1.83596 A22 2.12577 -0.00069 -0.00009 -0.00029 -0.00038 2.12539 A23 2.00946 0.00035 -0.00012 0.00027 0.00015 2.00961 A24 1.61747 0.00042 -0.00007 0.00018 0.00011 1.61758 A25 2.11084 0.00029 0.00013 -0.00003 0.00010 2.11094 A26 1.64650 0.00046 0.00060 0.00036 0.00096 1.64746 A27 1.70318 -0.00076 -0.00029 -0.00039 -0.00069 1.70249 A28 2.07166 0.00043 -0.00011 0.00005 -0.00006 2.07161 A29 2.06812 -0.00013 0.00005 -0.00014 -0.00008 2.06803 A30 2.12563 -0.00022 0.00005 -0.00009 -0.00004 2.12559 A31 1.74644 0.00045 -0.00065 -0.00038 -0.00103 1.74542 A32 1.88058 -0.00115 0.00012 0.00026 0.00037 1.88095 A33 1.39666 0.00062 -0.00010 0.00024 0.00014 1.39680 A34 1.91849 0.00024 -0.00001 0.00006 0.00005 1.91854 A35 1.95393 -0.00011 0.00017 -0.00008 0.00009 1.95402 A36 2.35912 -0.00007 0.00003 -0.00006 -0.00002 2.35909 A37 1.86249 -0.00013 0.00007 -0.00014 -0.00007 1.86242 A38 1.88877 0.00015 0.00008 -0.00015 -0.00008 1.88869 A39 1.89472 -0.00006 -0.00009 0.00025 0.00016 1.89488 A40 1.85742 -0.00016 -0.00025 0.00023 -0.00003 1.85739 A41 2.03198 -0.00004 0.00019 -0.00032 -0.00014 2.03184 A42 1.88828 0.00018 0.00006 0.00007 0.00013 1.88841 A43 1.89521 -0.00009 -0.00002 -0.00002 -0.00004 1.89517 A44 1.88195 -0.00118 -0.00016 -0.00030 -0.00046 1.88149 A45 1.74434 0.00048 0.00006 0.00071 0.00076 1.74510 A46 1.39565 0.00063 -0.00032 0.00009 -0.00024 1.39541 A47 1.91868 0.00022 0.00001 -0.00006 -0.00005 1.91864 A48 2.35883 -0.00005 0.00011 0.00015 0.00026 2.35909 A49 1.95451 -0.00011 0.00005 -0.00023 -0.00018 1.95434 A50 1.86243 -0.00013 0.00011 -0.00010 0.00001 1.86245 D1 -0.50379 0.00027 -0.00038 -0.00004 -0.00042 -0.50421 D2 2.94049 0.00041 0.00008 -0.00003 0.00005 2.94054 D3 1.16979 0.00097 -0.00035 -0.00011 -0.00046 1.16933 D4 2.84319 -0.00015 -0.00054 0.00047 -0.00007 2.84312 D5 0.00428 -0.00001 -0.00008 0.00048 0.00040 0.00468 D6 -1.76642 0.00055 -0.00052 0.00040 -0.00011 -1.76653 D7 -0.00186 0.00001 0.00039 0.00033 0.00072 -0.00114 D8 -2.94570 -0.00038 0.00039 0.00131 0.00170 -2.94400 D9 2.94116 0.00041 0.00056 -0.00014 0.00041 2.94158 D10 -0.00268 0.00002 0.00055 0.00084 0.00139 -0.00129 D11 0.48368 -0.00029 -0.00052 -0.00111 -0.00162 0.48205 D12 2.66566 0.00018 -0.00047 -0.00103 -0.00150 2.66417 D13 -1.62020 0.00011 -0.00064 -0.00108 -0.00172 -1.62192 D14 -2.94434 -0.00041 -0.00089 -0.00108 -0.00197 -2.94631 D15 -0.76236 0.00006 -0.00084 -0.00100 -0.00184 -0.76420 D16 1.23496 -0.00001 -0.00101 -0.00105 -0.00206 1.23290 D17 -1.20510 -0.00101 -0.00092 -0.00121 -0.00212 -1.20723 D18 0.97688 -0.00054 -0.00087 -0.00112 -0.00200 0.97488 D19 2.97420 -0.00061 -0.00104 -0.00118 -0.00222 2.97198 D20 -1.01040 0.00029 -0.00061 -0.00070 -0.00131 -1.01171 D21 0.99378 0.00035 -0.00062 -0.00056 -0.00118 0.99259 D22 2.92744 0.00025 -0.00062 -0.00086 -0.00149 2.92596 D23 1.12147 -0.00034 -0.00052 -0.00082 -0.00134 1.12013 D24 3.12565 -0.00029 -0.00053 -0.00068 -0.00121 3.12444 D25 -1.22387 -0.00038 -0.00053 -0.00099 -0.00151 -1.22538 D26 -3.13980 -0.00002 -0.00083 -0.00089 -0.00172 -3.14152 D27 -1.13562 0.00003 -0.00084 -0.00075 -0.00160 -1.13721 D28 0.79805 -0.00006 -0.00084 -0.00106 -0.00190 0.79615 D29 -0.00475 0.00000 0.00126 0.00178 0.00304 -0.00171 D30 2.18535 0.00027 0.00130 0.00183 0.00313 2.18848 D31 -2.08989 0.00021 0.00131 0.00196 0.00327 -2.08662 D32 -2.19489 -0.00027 0.00129 0.00173 0.00302 -2.19187 D33 -0.00479 0.00000 0.00133 0.00178 0.00311 -0.00168 D34 2.00315 -0.00006 0.00135 0.00190 0.00325 2.00640 D35 2.08010 -0.00021 0.00139 0.00165 0.00304 2.08313 D36 -2.01299 0.00005 0.00143 0.00170 0.00313 -2.00986 D37 -0.00505 0.00000 0.00145 0.00182 0.00327 -0.00178 D38 -0.47688 0.00026 -0.00135 -0.00171 -0.00306 -0.47994 D39 2.95170 0.00039 -0.00107 -0.00152 -0.00259 2.94910 D40 1.21223 0.00099 -0.00070 -0.00120 -0.00190 1.21033 D41 -2.65893 -0.00019 -0.00140 -0.00178 -0.00318 -2.66210 D42 0.76965 -0.00007 -0.00112 -0.00159 -0.00271 0.76694 D43 -0.96981 0.00053 -0.00075 -0.00127 -0.00202 -0.97183 D44 1.62718 -0.00012 -0.00136 -0.00174 -0.00310 1.62408 D45 -1.22742 0.00000 -0.00109 -0.00154 -0.00263 -1.23006 D46 -2.96689 0.00060 -0.00071 -0.00123 -0.00194 -2.96883 D47 0.50393 -0.00027 0.00048 0.00058 0.00105 0.50498 D48 -2.84223 0.00015 0.00048 -0.00044 0.00004 -2.84219 D49 -2.94108 -0.00041 0.00014 0.00042 0.00056 -2.94052 D50 -0.00405 0.00001 0.00014 -0.00060 -0.00046 -0.00451 D51 -1.16912 -0.00097 0.00019 0.00018 0.00037 -1.16875 D52 1.76791 -0.00055 0.00019 -0.00084 -0.00065 1.76726 D53 -3.12308 0.00028 -0.00053 -0.00069 -0.00122 -3.12430 D54 -1.11867 0.00035 -0.00079 -0.00070 -0.00149 -1.12015 D55 1.22716 0.00037 -0.00076 -0.00069 -0.00145 1.22571 D56 -0.99067 -0.00031 -0.00057 -0.00092 -0.00149 -0.99216 D57 1.01374 -0.00025 -0.00082 -0.00093 -0.00176 1.01199 D58 -2.92361 -0.00022 -0.00080 -0.00092 -0.00172 -2.92533 D59 1.13908 -0.00005 -0.00036 -0.00094 -0.00131 1.13777 D60 -3.13969 0.00001 -0.00062 -0.00096 -0.00158 -3.14126 D61 -0.79386 0.00004 -0.00059 -0.00094 -0.00154 -0.79540 D62 1.91650 -0.00082 -0.00069 -0.00002 -0.00071 1.91579 D63 -0.05888 0.00016 -0.00051 -0.00015 -0.00066 -0.05954 D64 -2.91435 0.00001 -0.00103 0.00008 -0.00095 -2.91529 D65 -0.00199 0.00001 0.00087 0.00102 0.00188 -0.00011 D66 -1.88752 -0.00008 0.00088 0.00037 0.00124 -1.88628 D67 1.63259 -0.00028 0.00027 0.00090 0.00117 1.63376 D68 1.88522 0.00009 0.00017 0.00073 0.00090 1.88611 D69 -0.00031 0.00000 0.00018 0.00008 0.00026 -0.00006 D70 -2.76339 -0.00021 -0.00043 0.00061 0.00018 -2.76320 D71 -1.63678 0.00030 0.00088 0.00043 0.00131 -1.63547 D72 2.76088 0.00022 0.00089 -0.00022 0.00067 2.76155 D73 -0.00220 0.00001 0.00028 0.00031 0.00059 -0.00160 D74 2.11880 -0.00007 0.00060 0.00030 0.00090 2.11969 D75 -1.94420 -0.00006 0.00082 -0.00004 0.00078 -1.94342 D76 0.09281 -0.00028 0.00062 0.00017 0.00079 0.09360 D77 -0.09299 0.00028 -0.00052 -0.00013 -0.00065 -0.09364 D78 -2.11931 0.00010 -0.00051 -0.00010 -0.00061 -2.11992 D79 1.94369 0.00008 -0.00077 0.00027 -0.00050 1.94319 D80 -1.91662 0.00085 0.00038 0.00005 0.00043 -1.91620 D81 0.05937 -0.00016 0.00023 0.00003 0.00026 0.05963 D82 2.91607 -0.00001 0.00071 -0.00030 0.00041 2.91648 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006368 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-5.221445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645164 -0.716344 1.466972 2 6 0 -1.153103 -1.311512 0.354210 3 6 0 -2.180055 -0.628251 -0.512626 4 6 0 -2.098666 0.910658 -0.468191 5 6 0 -1.009587 1.431148 0.435196 6 6 0 -0.570539 0.722199 1.509741 7 1 0 -0.127131 -1.285052 2.234190 8 1 0 -1.058160 -2.386448 0.200469 9 1 0 -2.120745 -0.985170 -1.557906 10 1 0 -1.997153 1.318767 -1.491250 11 1 0 -0.803473 2.497705 0.345113 12 1 0 0.000062 1.187987 2.308291 13 6 0 0.625269 0.696494 -0.936291 14 8 0 1.760608 1.096971 -0.200785 15 6 0 2.380664 -0.117703 0.305761 16 6 0 0.553931 -0.669575 -0.976899 17 1 0 3.409878 -0.160427 -0.071694 18 1 0 2.259016 -0.143642 1.396381 19 8 0 1.639058 -1.228977 -0.270071 20 1 0 -3.062242 1.315110 -0.087310 21 1 0 -3.181363 -0.950251 -0.150982 22 1 0 0.230706 1.494969 -1.529487 23 1 0 0.079270 -1.386060 -1.614426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360319 0.000000 3 C 2.506484 1.507607 0.000000 4 C 2.916275 2.551170 1.541699 0.000000 5 C 2.410205 2.747606 2.551370 1.507684 0.000000 6 C 1.441112 2.410521 2.916200 2.506572 1.360154 7 H 1.086466 2.141878 3.491544 4.001369 3.375330 8 H 2.136315 1.090017 2.204180 3.521457 3.825114 9 H 3.376314 2.167721 1.106128 2.186808 3.323510 10 H 3.836748 3.322124 2.186787 1.106123 2.167744 11 H 3.407894 3.825239 3.521689 2.204021 1.090019 12 H 2.179590 3.375755 4.001151 3.491479 2.141729 13 C 3.063624 2.976590 3.131179 2.772148 2.256867 14 O 3.443438 3.820801 4.313057 3.873011 2.861840 15 C 3.295819 3.730287 4.661607 4.660571 3.729544 16 C 2.722595 2.257853 2.773434 3.129247 2.975170 17 H 4.372631 4.725165 5.626778 5.625699 4.724586 18 H 2.960951 3.754010 4.856388 4.855674 3.753346 19 O 2.915095 2.862289 3.873671 4.311365 3.819553 20 H 3.519214 3.277025 2.176189 1.112264 2.121290 21 H 3.017415 2.121218 1.112244 2.176198 3.275863 22 H 3.825679 3.652338 3.369545 2.625593 2.324301 23 H 3.235482 2.323752 2.625412 3.366329 3.650099 6 7 8 9 10 6 C 0.000000 7 H 2.179563 0.000000 8 H 3.408174 2.493172 0.000000 9 H 3.837799 4.294696 2.486875 0.000000 10 H 3.375955 4.914851 4.179981 2.308213 0.000000 11 H 2.136127 4.281974 4.892927 4.181758 2.487367 12 H 1.086383 2.477417 4.282445 4.916088 4.294472 13 C 2.722810 3.813736 3.691976 3.279480 2.751781 14 O 2.915579 3.894444 4.498963 4.608903 3.979354 15 C 3.296150 3.372029 4.121141 4.948579 4.945501 16 C 3.063470 3.339723 2.633000 2.755188 3.275071 17 H 4.373064 4.369475 4.999260 5.785915 5.782658 18 H 2.961235 2.774606 4.178999 5.349606 5.347152 19 O 3.443419 3.064945 2.972563 3.981718 4.604814 20 H 3.018393 4.556872 4.219087 2.887968 1.762237 21 H 3.517313 3.889662 2.587309 1.762260 2.889138 22 H 3.236676 4.692742 4.440644 3.417780 2.235143 23 H 3.824582 3.855470 2.363972 2.236956 3.412154 11 12 13 14 15 11 H 0.000000 12 H 2.493010 0.000000 13 C 2.632044 3.340624 0.000000 14 O 2.972300 3.066475 1.410797 0.000000 15 C 4.120756 3.373755 2.299353 1.454817 0.000000 16 C 3.690788 3.814418 1.368533 2.275765 2.299290 17 H 4.999171 4.371429 3.039061 2.077933 1.097077 18 H 4.178602 2.776272 2.969229 2.082900 1.097690 19 O 4.498062 3.895635 2.275754 2.330153 1.454817 20 H 2.586032 3.890087 3.834214 4.829115 5.642047 21 H 4.217686 4.554290 4.221247 5.349456 5.642508 22 H 2.364133 3.856939 1.070104 2.065055 3.254407 23 H 4.438768 4.692516 2.257214 3.315227 3.254576 16 17 18 19 20 16 C 0.000000 17 H 3.038924 0.000000 18 H 2.969239 1.865479 0.000000 19 O 1.410687 2.077729 2.083114 0.000000 20 H 4.219841 6.638207 5.713588 5.348645 0.000000 21 H 3.835797 6.638868 5.713376 4.829940 2.269384 22 H 2.257228 3.869448 3.919157 3.315036 3.599407 23 H 1.070092 3.869774 3.919165 2.065165 4.415598 21 22 23 21 H 0.000000 22 H 4.418324 0.000000 23 H 3.600461 2.886257 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 0.594815 0.721294 1.434778 2 6 0 1.045207 1.373949 0.329492 3 6 0 2.084848 0.770125 -0.580135 4 6 0 2.083161 -0.771573 -0.580373 5 6 0 1.043776 -1.373657 0.330828 6 6 0 0.594721 -0.719818 1.435754 7 1 0 0.066770 1.239967 2.230112 8 1 0 0.891924 2.446544 0.210409 9 1 0 1.982646 1.153666 -1.612594 10 1 0 1.978383 -1.154543 -1.612780 11 1 0 0.890272 -2.446381 0.213189 12 1 0 0.067716 -1.237448 2.232343 13 6 0 -0.658482 -0.685045 -0.981262 14 8 0 -1.754156 -1.164849 -0.233176 15 6 0 -2.423200 0.000940 0.323429 16 6 0 -0.657921 0.683487 -0.982193 17 1 0 -3.461910 0.001323 -0.029643 18 1 0 -2.277217 0.001493 1.411369 19 8 0 -1.753117 1.165303 -0.234908 20 1 0 3.074876 -1.136541 -0.233339 21 1 0 3.076713 1.132841 -0.231237 22 1 0 -0.237863 -1.444512 -1.606892 23 1 0 -0.235679 1.441744 -1.608177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9442896 1.0686927 0.9801947 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 381.3731762763 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000108 0.000019 Ang= -0.01 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) = -0.131843967661E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045264 -0.000125676 -0.000044594 2 6 -0.017651580 -0.006629132 0.013853298 3 6 0.000029585 0.000036075 0.000036580 4 6 -0.000009430 -0.000028568 0.000042786 5 6 -0.017059192 0.007735363 0.014098461 6 6 0.000017117 -0.000028839 0.000072878 7 1 -0.000027323 0.000023582 -0.000014461 8 1 0.000004397 0.000035985 -0.000002135 9 1 0.000011316 -0.000001956 -0.000003413 10 1 0.000005606 0.000005659 -0.000009123 11 1 0.000013836 -0.000013828 -0.000009434 12 1 0.000014378 -0.000012122 0.000004812 13 6 0.016979384 -0.007627283 -0.014242648 14 8 0.000027994 -0.000016989 0.000012135 15 6 -0.000075532 0.000019430 -0.000039462 16 6 0.017646800 0.006657975 -0.013840124 17 1 0.000030000 0.000009216 0.000015404 18 1 0.000033730 -0.000015649 -0.000001148 19 8 0.000026869 -0.000013205 0.000043320 20 1 0.000012626 -0.000000027 0.000008051 21 1 0.000000585 -0.000007680 0.000009293 22 1 -0.000005979 0.000014460 0.000012773 23 1 0.000020079 -0.000016791 -0.000003248 ------------------------------------------------------------------- Cartesian Forces: Max 0.017651580 RMS 0.005638536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022918619 RMS 0.002614885 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -5.63D-07 DEPred=-5.22D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.59D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00464 0.01017 0.01391 0.01511 Eigenvalues --- 0.01615 0.01666 0.01948 0.02220 0.02397 Eigenvalues --- 0.02644 0.02822 0.03310 0.03848 0.04145 Eigenvalues --- 0.04777 0.05103 0.06632 0.07056 0.07533 Eigenvalues --- 0.07591 0.07932 0.08109 0.08570 0.08609 Eigenvalues --- 0.09644 0.10220 0.10701 0.11182 0.11516 Eigenvalues --- 0.11683 0.12294 0.13112 0.15049 0.15161 Eigenvalues --- 0.15772 0.19415 0.20498 0.25000 0.25535 Eigenvalues --- 0.32487 0.33140 0.33709 0.33851 0.33948 Eigenvalues --- 0.34001 0.34092 0.34206 0.34285 0.34337 Eigenvalues --- 0.34877 0.35141 0.35325 0.38707 0.39702 Eigenvalues --- 0.41733 0.43012 0.46050 0.49137 0.56778 Eigenvalues --- 0.671541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.40387411D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05880 0.14718 -0.48544 0.25622 0.02323 Iteration 1 RMS(Cart)= 0.00048408 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57063 0.00031 -0.00017 -0.00002 -0.00020 2.57043 R2 2.72331 0.00089 0.00008 0.00006 0.00014 2.72345 R3 2.05312 -0.00004 -0.00011 -0.00001 -0.00012 2.05300 R4 2.84897 0.00030 0.00000 -0.00005 -0.00006 2.84891 R5 2.05983 -0.00003 -0.00001 -0.00007 -0.00007 2.05976 R6 4.26672 0.02291 0.00000 0.00000 0.00000 4.26672 R7 2.91339 0.00081 -0.00007 -0.00004 -0.00011 2.91328 R8 2.09028 0.00000 0.00001 0.00001 0.00002 2.09030 R9 2.10184 0.00000 -0.00002 0.00003 0.00000 2.10184 R10 2.84911 0.00028 -0.00007 -0.00001 -0.00009 2.84903 R11 2.09027 0.00001 -0.00001 0.00003 0.00002 2.09029 R12 2.10188 -0.00001 -0.00003 0.00001 -0.00002 2.10185 R13 2.57032 0.00052 0.00010 0.00006 0.00016 2.57047 R14 2.05984 -0.00001 0.00001 -0.00005 -0.00004 2.05980 R15 4.26486 0.02292 0.00000 0.00000 0.00000 4.26486 R16 2.05297 0.00001 -0.00006 0.00004 -0.00003 2.05294 R17 2.66602 0.00005 -0.00010 0.00010 0.00000 2.66602 R18 2.58615 -0.00157 0.00002 -0.00002 0.00001 2.58616 R19 2.02220 0.00001 -0.00002 0.00003 0.00000 2.02221 R20 2.74921 -0.00009 -0.00002 -0.00006 -0.00008 2.74913 R21 2.07318 0.00002 0.00010 0.00002 0.00012 2.07330 R22 2.07433 0.00000 0.00008 -0.00005 0.00003 2.07436 R23 2.74921 -0.00008 -0.00003 -0.00003 -0.00007 2.74914 R24 2.66581 0.00007 -0.00009 0.00015 0.00006 2.66587 R25 2.02218 0.00000 -0.00004 0.00003 -0.00001 2.02217 A1 2.07185 0.00039 -0.00008 0.00000 -0.00008 2.07178 A2 2.12547 -0.00020 0.00003 0.00010 0.00014 2.12561 A3 2.06788 -0.00012 -0.00001 -0.00006 -0.00007 2.06781 A4 2.12516 -0.00068 -0.00008 -0.00001 -0.00009 2.12507 A5 2.11101 0.00030 0.00007 0.00004 0.00011 2.11112 A6 1.64643 0.00044 0.00041 -0.00001 0.00040 1.64683 A7 2.00995 0.00033 -0.00008 0.00001 -0.00007 2.00988 A8 1.61799 0.00044 -0.00007 -0.00003 -0.00010 1.61789 A9 1.70255 -0.00076 -0.00005 -0.00011 -0.00016 1.70239 A10 1.98216 0.00041 0.00004 0.00007 0.00011 1.98226 A11 1.93969 -0.00015 -0.00002 -0.00006 -0.00009 1.93960 A12 1.87034 -0.00012 -0.00007 -0.00003 -0.00010 1.87023 A13 1.92463 0.00020 0.00005 -0.00004 0.00000 1.92463 A14 1.90407 -0.00045 0.00005 0.00001 0.00006 1.90413 A15 1.83601 0.00007 -0.00005 0.00006 0.00000 1.83601 A16 1.98232 0.00036 -0.00005 0.00001 -0.00004 1.98228 A17 1.92461 0.00022 0.00006 -0.00004 0.00003 1.92463 A18 1.90404 -0.00044 0.00006 0.00001 0.00007 1.90411 A19 1.93963 -0.00014 0.00000 -0.00001 -0.00001 1.93962 A20 1.87032 -0.00010 -0.00008 -0.00001 -0.00010 1.87023 A21 1.83596 0.00006 0.00002 0.00003 0.00005 1.83601 A22 2.12539 -0.00071 -0.00016 -0.00014 -0.00030 2.12509 A23 2.00961 0.00034 0.00001 0.00016 0.00017 2.00978 A24 1.61758 0.00046 0.00010 0.00011 0.00021 1.61779 A25 2.11094 0.00032 0.00008 0.00003 0.00011 2.11106 A26 1.64746 0.00040 0.00025 -0.00007 0.00019 1.64765 A27 1.70249 -0.00076 -0.00017 -0.00022 -0.00039 1.70210 A28 2.07161 0.00038 -0.00001 0.00004 0.00003 2.07164 A29 2.06803 -0.00012 -0.00008 -0.00007 -0.00015 2.06788 A30 2.12559 -0.00018 0.00000 0.00008 0.00008 2.12567 A31 1.74542 0.00048 0.00001 -0.00017 -0.00016 1.74526 A32 1.88095 -0.00115 0.00000 0.00014 0.00014 1.88109 A33 1.39680 0.00062 -0.00019 -0.00006 -0.00025 1.39655 A34 1.91854 0.00022 0.00000 -0.00001 -0.00001 1.91852 A35 1.95402 -0.00010 -0.00002 0.00000 -0.00003 1.95399 A36 2.35909 -0.00006 0.00009 0.00003 0.00013 2.35922 A37 1.86242 -0.00012 -0.00002 0.00005 0.00003 1.86245 A38 1.88869 0.00016 -0.00006 0.00004 -0.00002 1.88866 A39 1.89488 -0.00006 0.00011 0.00010 0.00021 1.89509 A40 1.85739 -0.00016 0.00002 0.00000 0.00001 1.85741 A41 2.03184 -0.00003 -0.00012 -0.00020 -0.00032 2.03152 A42 1.88841 0.00018 0.00008 0.00011 0.00018 1.88859 A43 1.89517 -0.00009 -0.00001 -0.00003 -0.00004 1.89514 A44 1.88149 -0.00116 -0.00004 -0.00010 -0.00014 1.88135 A45 1.74510 0.00046 -0.00011 0.00024 0.00013 1.74523 A46 1.39541 0.00064 0.00009 -0.00007 0.00002 1.39543 A47 1.91864 0.00023 0.00001 -0.00005 -0.00003 1.91860 A48 2.35909 -0.00007 0.00006 0.00015 0.00021 2.35930 A49 1.95434 -0.00010 -0.00006 -0.00011 -0.00017 1.95417 A50 1.86245 -0.00013 -0.00002 0.00005 0.00002 1.86247 D1 -0.50421 0.00028 -0.00044 -0.00008 -0.00051 -0.50472 D2 2.94054 0.00041 -0.00006 -0.00025 -0.00031 2.94022 D3 1.16933 0.00098 -0.00028 -0.00012 -0.00039 1.16893 D4 2.84312 -0.00016 -0.00013 -0.00030 -0.00043 2.84269 D5 0.00468 -0.00003 0.00024 -0.00047 -0.00023 0.00445 D6 -1.76653 0.00054 0.00003 -0.00034 -0.00031 -1.76684 D7 -0.00114 0.00001 0.00018 0.00035 0.00053 -0.00061 D8 -2.94400 -0.00040 0.00063 0.00010 0.00073 -2.94327 D9 2.94158 0.00042 -0.00011 0.00058 0.00047 2.94205 D10 -0.00129 0.00001 0.00034 0.00033 0.00067 -0.00062 D11 0.48205 -0.00029 0.00021 -0.00051 -0.00030 0.48176 D12 2.66417 0.00018 0.00029 -0.00056 -0.00028 2.66389 D13 -1.62192 0.00011 0.00017 -0.00055 -0.00037 -1.62229 D14 -2.94631 -0.00040 -0.00011 -0.00034 -0.00046 -2.94677 D15 -0.76420 0.00006 -0.00004 -0.00040 -0.00044 -0.76463 D16 1.23290 0.00000 -0.00015 -0.00038 -0.00053 1.23237 D17 -1.20723 -0.00099 -0.00021 -0.00048 -0.00069 -1.20792 D18 0.97488 -0.00053 -0.00014 -0.00053 -0.00067 0.97421 D19 2.97198 -0.00060 -0.00025 -0.00052 -0.00077 2.97121 D20 -1.01171 0.00025 0.00009 -0.00038 -0.00030 -1.01201 D21 0.99259 0.00031 0.00004 -0.00036 -0.00033 0.99227 D22 2.92596 0.00022 0.00000 -0.00051 -0.00051 2.92544 D23 1.12013 -0.00034 0.00004 -0.00039 -0.00036 1.11978 D24 3.12444 -0.00028 -0.00001 -0.00038 -0.00039 3.12405 D25 -1.22538 -0.00037 -0.00005 -0.00052 -0.00058 -1.22595 D26 -3.14152 -0.00001 -0.00006 -0.00040 -0.00046 3.14120 D27 -1.13721 0.00004 -0.00011 -0.00038 -0.00049 -1.13771 D28 0.79615 -0.00004 -0.00015 -0.00053 -0.00068 0.79547 D29 -0.00171 0.00001 0.00028 0.00078 0.00106 -0.00065 D30 2.18848 0.00027 0.00029 0.00076 0.00104 2.18952 D31 -2.08662 0.00021 0.00038 0.00078 0.00116 -2.08546 D32 -2.19187 -0.00026 0.00024 0.00085 0.00109 -2.19078 D33 -0.00168 0.00000 0.00025 0.00082 0.00107 -0.00061 D34 2.00640 -0.00006 0.00034 0.00085 0.00119 2.00759 D35 2.08313 -0.00020 0.00025 0.00080 0.00105 2.08418 D36 -2.00986 0.00006 0.00026 0.00077 0.00103 -2.00883 D37 -0.00178 0.00000 0.00035 0.00080 0.00115 -0.00063 D38 -0.47994 0.00030 -0.00053 -0.00056 -0.00108 -0.48103 D39 2.94910 0.00040 -0.00032 -0.00075 -0.00108 2.94803 D40 1.21033 0.00098 -0.00018 -0.00058 -0.00076 1.20957 D41 -2.66210 -0.00015 -0.00057 -0.00051 -0.00108 -2.66319 D42 0.76694 -0.00006 -0.00036 -0.00071 -0.00107 0.76587 D43 -0.97183 0.00052 -0.00022 -0.00054 -0.00076 -0.97259 D44 1.62408 -0.00010 -0.00054 -0.00054 -0.00109 1.62299 D45 -1.23006 0.00000 -0.00034 -0.00074 -0.00108 -1.23114 D46 -2.96883 0.00058 -0.00020 -0.00057 -0.00077 -2.96960 D47 0.50498 -0.00029 0.00032 -0.00003 0.00029 0.50527 D48 -2.84219 0.00015 -0.00015 0.00021 0.00006 -2.84213 D49 -2.94052 -0.00040 0.00009 0.00019 0.00028 -2.94024 D50 -0.00451 0.00003 -0.00038 0.00043 0.00005 -0.00446 D51 -1.16875 -0.00099 0.00007 -0.00011 -0.00004 -1.16879 D52 1.76726 -0.00055 -0.00041 0.00014 -0.00027 1.76699 D53 -3.12430 0.00029 0.00002 -0.00023 -0.00021 -3.12451 D54 -1.12015 0.00034 0.00002 -0.00026 -0.00024 -1.12039 D55 1.22571 0.00037 0.00007 -0.00024 -0.00017 1.22555 D56 -0.99216 -0.00033 -0.00010 -0.00036 -0.00046 -0.99262 D57 1.01199 -0.00027 -0.00010 -0.00040 -0.00049 1.01149 D58 -2.92533 -0.00024 -0.00005 -0.00037 -0.00042 -2.92575 D59 1.13777 -0.00005 0.00001 -0.00038 -0.00037 1.13740 D60 -3.14126 0.00000 0.00001 -0.00042 -0.00041 3.14152 D61 -0.79540 0.00004 0.00006 -0.00039 -0.00033 -0.79573 D62 1.91579 -0.00082 -0.00018 0.00018 0.00001 1.91580 D63 -0.05954 0.00017 -0.00018 0.00011 -0.00007 -0.05961 D64 -2.91529 0.00002 -0.00038 0.00005 -0.00033 -2.91562 D65 -0.00011 -0.00002 -0.00004 0.00044 0.00039 0.00028 D66 -1.88628 -0.00009 0.00010 0.00023 0.00033 -1.88595 D67 1.63376 -0.00030 0.00007 0.00029 0.00036 1.63412 D68 1.88611 0.00007 -0.00003 0.00030 0.00027 1.88639 D69 -0.00006 0.00000 0.00012 0.00009 0.00021 0.00015 D70 -2.76320 -0.00020 0.00009 0.00015 0.00024 -2.76297 D71 -1.63547 0.00028 0.00020 0.00037 0.00057 -1.63490 D72 2.76155 0.00021 0.00035 0.00016 0.00051 2.76205 D73 -0.00160 0.00001 0.00032 0.00022 0.00054 -0.00107 D74 2.11969 -0.00008 0.00024 -0.00012 0.00012 2.11981 D75 -1.94342 -0.00006 0.00011 -0.00027 -0.00016 -1.94358 D76 0.09360 -0.00028 0.00017 -0.00026 -0.00009 0.09351 D77 -0.09364 0.00028 -0.00010 0.00031 0.00021 -0.09343 D78 -2.11992 0.00010 -0.00007 0.00021 0.00014 -2.11978 D79 1.94319 0.00008 0.00003 0.00042 0.00044 1.94363 D80 -1.91620 0.00083 0.00009 -0.00024 -0.00015 -1.91635 D81 0.05963 -0.00017 -0.00001 -0.00025 -0.00026 0.05937 D82 2.91648 -0.00002 0.00004 -0.00024 -0.00020 2.91628 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002229 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.397068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645731 -0.716460 1.467139 2 6 0 -1.153190 -1.311460 0.354196 3 6 0 -2.179828 -0.628039 -0.512834 4 6 0 -2.098849 0.910816 -0.467858 5 6 0 -1.009398 1.431196 0.435070 6 6 0 -0.570635 0.722138 1.509764 7 1 0 -0.128311 -1.285146 2.234693 8 1 0 -1.058366 -2.386352 0.200341 9 1 0 -2.119909 -0.984610 -1.558208 10 1 0 -1.998033 1.319376 -1.490817 11 1 0 -0.802756 2.497604 0.344681 12 1 0 0.000252 1.187667 2.308244 13 6 0 0.625187 0.696183 -0.936548 14 8 0 1.760537 1.096985 -0.201233 15 6 0 2.380770 -0.117426 0.305612 16 6 0 0.554052 -0.669910 -0.976833 17 1 0 3.410058 -0.160047 -0.071839 18 1 0 2.259458 -0.143179 1.396289 19 8 0 1.639217 -1.228951 -0.269716 20 1 0 -3.062240 1.314914 -0.086165 21 1 0 -3.181203 -0.950478 -0.151762 22 1 0 0.230326 1.494558 -1.529681 23 1 0 0.079673 -1.386784 -1.614128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360214 0.000000 3 C 2.506305 1.507578 0.000000 4 C 2.916127 2.551187 1.541641 0.000000 5 C 2.410363 2.747614 2.551250 1.507639 0.000000 6 C 1.441188 2.410442 2.916056 2.506397 1.360237 7 H 1.086400 2.141808 3.491335 4.001132 3.375422 8 H 2.136255 1.089980 2.204079 3.521423 3.825072 9 H 3.376068 2.167641 1.106138 2.186767 3.323028 10 H 3.837038 3.322519 2.186762 1.106133 2.167704 11 H 3.408046 3.825162 3.521548 2.204081 1.089999 12 H 2.179553 3.375554 4.001002 3.491362 2.141840 13 C 3.064067 2.976453 3.130687 2.772382 2.256866 14 O 3.444151 3.820853 4.312688 3.873062 2.861664 15 C 3.296619 3.730543 4.661506 4.660743 3.729374 16 C 2.722985 2.257853 2.773292 3.129797 2.975314 17 H 4.373497 4.725515 5.626750 5.625978 4.724468 18 H 2.962059 3.754598 4.856655 4.856005 3.753401 19 O 2.915528 2.862448 3.873668 4.311728 3.819459 20 H 3.518345 3.276619 2.176181 1.112253 2.121171 21 H 3.017320 2.121117 1.112246 2.176195 3.276199 22 H 3.825835 3.651965 3.368714 2.625505 2.324043 23 H 3.235700 2.323774 2.625622 3.367322 3.650521 6 7 8 9 10 6 C 0.000000 7 H 2.179533 0.000000 8 H 3.408106 2.493240 0.000000 9 H 3.837407 4.294518 2.486815 0.000000 10 H 3.376040 4.915163 4.180361 2.308192 0.000000 11 H 2.136253 4.282081 4.892770 4.181112 2.487159 12 H 1.086369 2.477244 4.282235 4.915620 4.294572 13 C 2.723068 3.814471 3.691733 3.278273 2.752610 14 O 2.915885 3.895643 4.499013 4.607850 3.979866 15 C 3.296307 3.373486 4.121500 4.947923 4.946258 16 C 3.063639 3.340364 2.632832 2.754469 3.276366 17 H 4.373286 4.371040 4.999732 5.785303 5.783566 18 H 2.961600 2.776410 4.179722 5.349385 5.347960 19 O 3.443362 3.065841 2.972790 3.981324 4.605936 20 H 3.017693 4.555726 4.218646 2.888375 1.762272 21 H 3.517581 3.889386 2.586919 1.762272 2.888806 22 H 3.236726 4.693175 4.440177 3.416239 2.235572 23 H 3.824808 3.855777 2.363592 2.236746 3.413996 11 12 13 14 15 11 H 0.000000 12 H 2.493258 0.000000 13 C 2.631669 3.340774 0.000000 14 O 2.971570 3.066643 1.410798 0.000000 15 C 4.120042 3.373524 2.299347 1.454776 0.000000 16 C 3.690592 3.814317 1.368537 2.275759 2.299305 17 H 4.998439 4.371258 3.039138 2.077929 1.097141 18 H 4.178130 2.776117 2.969427 2.083028 1.097705 19 O 4.497547 3.895141 2.275756 2.330104 1.454783 20 H 2.586436 3.889504 3.834461 4.829070 5.641936 21 H 4.218144 4.554662 4.220898 5.349331 5.642580 22 H 2.363597 3.857043 1.070105 2.065039 3.254413 23 H 4.438928 4.692452 2.257311 3.315220 3.254492 16 17 18 19 20 16 C 0.000000 17 H 3.039037 0.000000 18 H 2.969439 1.865359 0.000000 19 O 1.410718 2.077881 2.083069 0.000000 20 H 4.220235 6.638249 5.713508 5.348704 0.000000 21 H 3.835569 6.638967 5.713929 4.829897 2.269462 22 H 2.257291 3.869589 3.919293 3.315115 3.599583 23 H 1.070088 3.869755 3.919264 2.065074 4.416499 21 22 23 21 H 0.000000 22 H 4.417623 0.000000 23 H 3.600304 2.886514 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 0.595506 0.721817 1.434701 2 6 0 1.045302 1.373997 0.329022 3 6 0 2.084545 0.769772 -0.580747 4 6 0 2.083292 -0.771867 -0.580044 5 6 0 1.043621 -1.373615 0.330977 6 6 0 0.594955 -0.719370 1.435924 7 1 0 0.068160 1.240695 2.230275 8 1 0 0.892114 2.446525 0.209552 9 1 0 1.981638 1.152663 -1.613387 10 1 0 1.979132 -1.155528 -1.612267 11 1 0 0.889573 -2.446243 0.213350 12 1 0 0.067739 -1.236548 2.232647 13 6 0 -0.658532 -0.684991 -0.981242 14 8 0 -1.754123 -1.164927 -0.233117 15 6 0 -2.423276 0.000722 0.323545 16 6 0 -0.658180 0.683545 -0.982209 17 1 0 -3.462091 0.000894 -0.029417 18 1 0 -2.277506 0.001359 1.411527 19 8 0 -1.753317 1.165177 -0.234659 20 1 0 3.074863 -1.136413 -0.232190 21 1 0 3.076473 1.133048 -0.232607 22 1 0 -0.237677 -1.444506 -1.606657 23 1 0 -0.236308 1.442007 -1.608187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9442587 1.0686320 0.9801574 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 381.3700798118 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000053 -0.000002 Ang= 0.01 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) = -0.131845651574E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009610 0.000001322 0.000019563 2 6 -0.017703441 -0.006670968 0.013782895 3 6 0.000003469 0.000004654 -0.000003532 4 6 -0.000003698 -0.000000941 0.000018622 5 6 -0.017007139 0.007674314 0.014204936 6 6 0.000006877 -0.000019329 0.000003535 7 1 -0.000003713 0.000005033 0.000004415 8 1 0.000008245 0.000010714 0.000001052 9 1 0.000003789 0.000000871 -0.000007267 10 1 0.000001103 0.000002376 -0.000007858 11 1 0.000008301 -0.000012338 0.000001141 12 1 0.000009230 -0.000001074 0.000004013 13 6 0.016968254 -0.007645663 -0.014232583 14 8 0.000020830 -0.000003004 0.000017347 15 6 -0.000027363 0.000010313 -0.000018561 16 6 0.017664121 0.006661443 -0.013815678 17 1 -0.000001724 0.000002992 0.000008155 18 1 0.000016346 -0.000004044 -0.000008215 19 8 0.000023002 -0.000014812 0.000025674 20 1 -0.000000542 0.000000177 0.000004140 21 1 -0.000006680 -0.000000875 0.000005094 22 1 0.000000102 0.000006233 0.000000589 23 1 0.000011021 -0.000007395 -0.000007479 ------------------------------------------------------------------- Cartesian Forces: Max 0.017703441 RMS 0.005638917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022916581 RMS 0.002614104 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -1.68D-07 DEPred=-1.40D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.57D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00454 0.01032 0.01216 0.01506 Eigenvalues --- 0.01628 0.01669 0.01959 0.02306 0.02406 Eigenvalues --- 0.02601 0.02864 0.03275 0.03883 0.04101 Eigenvalues --- 0.04775 0.05124 0.06349 0.06951 0.07449 Eigenvalues --- 0.07585 0.07936 0.08113 0.08588 0.08660 Eigenvalues --- 0.09606 0.10003 0.10690 0.11132 0.11517 Eigenvalues --- 0.11564 0.12146 0.13101 0.14906 0.15158 Eigenvalues --- 0.15773 0.19207 0.20777 0.25053 0.25682 Eigenvalues --- 0.32532 0.33307 0.33713 0.33828 0.33952 Eigenvalues --- 0.34003 0.34089 0.34220 0.34293 0.34340 Eigenvalues --- 0.34930 0.35104 0.35195 0.38633 0.39563 Eigenvalues --- 0.41963 0.43000 0.47932 0.52492 0.57002 Eigenvalues --- 0.676661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.39402029D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44136 -0.41147 -0.12677 0.16207 -0.06519 Iteration 1 RMS(Cart)= 0.00023721 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57043 0.00043 0.00000 0.00004 0.00003 2.57047 R2 2.72345 0.00086 0.00006 -0.00004 0.00002 2.72347 R3 2.05300 0.00000 -0.00004 0.00001 -0.00003 2.05297 R4 2.84891 0.00034 -0.00004 0.00005 0.00002 2.84893 R5 2.05976 -0.00001 -0.00004 -0.00001 -0.00005 2.05972 R6 4.26672 0.02289 0.00000 0.00000 0.00000 4.26672 R7 2.91328 0.00083 -0.00004 0.00004 -0.00001 2.91327 R8 2.09030 0.00001 0.00001 0.00002 0.00003 2.09032 R9 2.10184 0.00001 0.00001 0.00001 0.00002 2.10187 R10 2.84903 0.00032 -0.00003 -0.00002 -0.00006 2.84897 R11 2.09029 0.00001 0.00002 0.00001 0.00003 2.09032 R12 2.10185 0.00000 -0.00001 0.00001 0.00000 2.10185 R13 2.57047 0.00044 0.00001 0.00003 0.00004 2.57051 R14 2.05980 -0.00001 -0.00003 -0.00002 -0.00005 2.05975 R15 4.26486 0.02292 0.00000 0.00000 0.00000 4.26486 R16 2.05294 0.00001 0.00000 0.00001 0.00001 2.05295 R17 2.66602 0.00005 0.00003 0.00000 0.00003 2.66605 R18 2.58616 -0.00158 0.00000 -0.00001 0.00000 2.58616 R19 2.02221 0.00000 0.00001 0.00000 0.00001 2.02222 R20 2.74913 -0.00009 -0.00005 -0.00003 -0.00007 2.74906 R21 2.07330 0.00000 0.00005 -0.00003 0.00002 2.07332 R22 2.07436 -0.00001 0.00000 -0.00002 -0.00002 2.07434 R23 2.74914 -0.00008 -0.00003 -0.00001 -0.00005 2.74909 R24 2.66587 0.00006 0.00006 0.00002 0.00008 2.66595 R25 2.02217 0.00000 0.00000 0.00000 0.00001 2.02218 A1 2.07178 0.00038 -0.00003 0.00000 -0.00003 2.07175 A2 2.12561 -0.00019 0.00008 -0.00001 0.00007 2.12568 A3 2.06781 -0.00011 -0.00004 -0.00001 -0.00005 2.06776 A4 2.12507 -0.00068 -0.00007 0.00003 -0.00004 2.12503 A5 2.11112 0.00031 0.00007 -0.00005 0.00002 2.11114 A6 1.64683 0.00041 0.00012 -0.00002 0.00009 1.64692 A7 2.00988 0.00033 0.00000 0.00005 0.00005 2.00993 A8 1.61789 0.00046 -0.00001 -0.00003 -0.00004 1.61785 A9 1.70239 -0.00076 -0.00010 -0.00002 -0.00012 1.70227 A10 1.98226 0.00037 0.00005 -0.00001 0.00004 1.98230 A11 1.93960 -0.00014 -0.00003 0.00002 -0.00001 1.93959 A12 1.87023 -0.00010 -0.00006 0.00002 -0.00004 1.87019 A13 1.92463 0.00021 -0.00001 -0.00001 -0.00002 1.92462 A14 1.90413 -0.00045 0.00002 -0.00003 -0.00001 1.90412 A15 1.83601 0.00006 0.00003 0.00001 0.00004 1.83606 A16 1.98228 0.00037 0.00000 0.00001 0.00001 1.98229 A17 1.92463 0.00021 -0.00001 0.00000 -0.00001 1.92463 A18 1.90411 -0.00045 0.00003 -0.00001 0.00002 1.90413 A19 1.93962 -0.00014 -0.00002 0.00001 -0.00001 1.93961 A20 1.87023 -0.00010 -0.00001 -0.00002 -0.00004 1.87019 A21 1.83601 0.00006 0.00002 0.00001 0.00003 1.83605 A22 2.12509 -0.00068 -0.00009 -0.00002 -0.00011 2.12498 A23 2.00978 0.00033 0.00008 0.00005 0.00013 2.00991 A24 1.61779 0.00046 0.00012 0.00009 0.00021 1.61800 A25 2.11106 0.00031 0.00001 -0.00001 0.00000 2.11106 A26 1.64765 0.00039 -0.00001 -0.00008 -0.00009 1.64756 A27 1.70210 -0.00075 -0.00011 -0.00006 -0.00017 1.70192 A28 2.07164 0.00040 0.00003 0.00002 0.00004 2.07168 A29 2.06788 -0.00012 -0.00006 -0.00002 -0.00008 2.06780 A30 2.12567 -0.00020 0.00003 -0.00001 0.00001 2.12569 A31 1.74526 0.00046 0.00008 -0.00008 0.00000 1.74526 A32 1.88109 -0.00115 0.00003 0.00008 0.00011 1.88120 A33 1.39655 0.00063 -0.00018 0.00006 -0.00012 1.39643 A34 1.91852 0.00023 -0.00001 0.00002 0.00001 1.91853 A35 1.95399 -0.00010 -0.00003 -0.00002 -0.00005 1.95394 A36 2.35922 -0.00007 0.00008 -0.00003 0.00005 2.35927 A37 1.86245 -0.00013 0.00003 -0.00003 0.00000 1.86245 A38 1.88866 0.00016 0.00000 -0.00002 -0.00002 1.88864 A39 1.89509 -0.00008 0.00010 0.00002 0.00012 1.89521 A40 1.85741 -0.00017 0.00001 0.00005 0.00006 1.85747 A41 2.03152 -0.00001 -0.00017 -0.00005 -0.00022 2.03131 A42 1.88859 0.00016 0.00009 -0.00002 0.00007 1.88866 A43 1.89514 -0.00008 -0.00002 0.00002 0.00001 1.89515 A44 1.88135 -0.00116 -0.00002 -0.00007 -0.00009 1.88126 A45 1.74523 0.00046 -0.00005 0.00009 0.00004 1.74527 A46 1.39543 0.00064 0.00004 0.00011 0.00015 1.39558 A47 1.91860 0.00023 -0.00002 0.00000 -0.00002 1.91858 A48 2.35930 -0.00007 0.00009 0.00002 0.00011 2.35941 A49 1.95417 -0.00010 -0.00007 -0.00006 -0.00013 1.95404 A50 1.86247 -0.00013 0.00001 -0.00003 -0.00001 1.86245 D1 -0.50472 0.00029 -0.00018 0.00003 -0.00015 -0.50487 D2 2.94022 0.00041 -0.00017 -0.00006 -0.00023 2.94000 D3 1.16893 0.00099 -0.00013 -0.00001 -0.00014 1.16879 D4 2.84269 -0.00015 -0.00020 0.00011 -0.00009 2.84260 D5 0.00445 -0.00003 -0.00018 0.00001 -0.00017 0.00428 D6 -1.76684 0.00055 -0.00015 0.00006 -0.00008 -1.76692 D7 -0.00061 0.00000 0.00014 0.00013 0.00027 -0.00034 D8 -2.94327 -0.00041 0.00016 0.00024 0.00040 -2.94287 D9 2.94205 0.00042 0.00017 0.00005 0.00023 2.94228 D10 -0.00062 0.00000 0.00019 0.00017 0.00036 -0.00026 D11 0.48176 -0.00030 0.00002 -0.00030 -0.00028 0.48147 D12 2.66389 0.00016 0.00002 -0.00031 -0.00029 2.66360 D13 -1.62229 0.00010 0.00001 -0.00027 -0.00027 -1.62256 D14 -2.94677 -0.00041 0.00002 -0.00023 -0.00021 -2.94698 D15 -0.76463 0.00005 0.00002 -0.00024 -0.00021 -0.76485 D16 1.23237 0.00000 0.00000 -0.00020 -0.00019 1.23217 D17 -1.20792 -0.00099 -0.00010 -0.00026 -0.00036 -1.20828 D18 0.97421 -0.00053 -0.00010 -0.00027 -0.00036 0.97385 D19 2.97121 -0.00058 -0.00012 -0.00023 -0.00034 2.97087 D20 -1.01201 0.00026 0.00011 -0.00009 0.00002 -1.01199 D21 0.99227 0.00032 0.00006 -0.00007 -0.00001 0.99225 D22 2.92544 0.00023 0.00000 -0.00013 -0.00013 2.92531 D23 1.11978 -0.00033 0.00004 -0.00006 -0.00002 1.11976 D24 3.12405 -0.00027 0.00000 -0.00005 -0.00005 3.12400 D25 -1.22595 -0.00036 -0.00006 -0.00011 -0.00017 -1.22612 D26 3.14120 0.00000 0.00003 -0.00002 0.00001 3.14121 D27 -1.13771 0.00005 -0.00002 -0.00001 -0.00003 -1.13773 D28 0.79547 -0.00003 -0.00007 -0.00007 -0.00014 0.79533 D29 -0.00065 0.00000 0.00018 0.00039 0.00057 -0.00008 D30 2.18952 0.00027 0.00014 0.00041 0.00055 2.19007 D31 -2.08546 0.00020 0.00018 0.00042 0.00060 -2.08486 D32 -2.19078 -0.00027 0.00019 0.00038 0.00057 -2.19021 D33 -0.00061 0.00000 0.00015 0.00040 0.00055 -0.00006 D34 2.00759 -0.00007 0.00019 0.00041 0.00060 2.00819 D35 2.08418 -0.00020 0.00015 0.00039 0.00053 2.08471 D36 -2.00883 0.00007 0.00011 0.00041 0.00051 -2.00832 D37 -0.00063 0.00000 0.00015 0.00042 0.00056 -0.00007 D38 -0.48103 0.00030 -0.00023 -0.00026 -0.00049 -0.48152 D39 2.94803 0.00040 -0.00024 -0.00031 -0.00055 2.94748 D40 1.20957 0.00098 -0.00018 -0.00030 -0.00048 1.20909 D41 -2.66319 -0.00015 -0.00020 -0.00027 -0.00047 -2.66366 D42 0.76587 -0.00005 -0.00021 -0.00033 -0.00054 0.76533 D43 -0.97259 0.00052 -0.00015 -0.00032 -0.00046 -0.97305 D44 1.62299 -0.00010 -0.00020 -0.00028 -0.00048 1.62251 D45 -1.23114 0.00000 -0.00021 -0.00034 -0.00055 -1.23169 D46 -2.96960 0.00057 -0.00015 -0.00032 -0.00048 -2.97007 D47 0.50527 -0.00030 0.00007 -0.00001 0.00006 0.50533 D48 -2.84213 0.00015 0.00004 -0.00013 -0.00009 -2.84222 D49 -2.94024 -0.00041 0.00009 0.00006 0.00015 -2.94009 D50 -0.00446 0.00003 0.00006 -0.00006 0.00000 -0.00445 D51 -1.16879 -0.00099 -0.00005 -0.00006 -0.00011 -1.16890 D52 1.76699 -0.00055 -0.00008 -0.00018 -0.00026 1.76673 D53 -3.12451 0.00027 0.00011 -0.00006 0.00005 -3.12446 D54 -1.12039 0.00033 0.00014 -0.00004 0.00010 -1.12030 D55 1.22555 0.00036 0.00017 -0.00005 0.00012 1.22567 D56 -0.99262 -0.00032 0.00003 -0.00008 -0.00005 -0.99267 D57 1.01149 -0.00026 0.00006 -0.00006 0.00000 1.01149 D58 -2.92575 -0.00023 0.00009 -0.00007 0.00002 -2.92573 D59 1.13740 -0.00005 0.00002 -0.00012 -0.00010 1.13731 D60 3.14152 0.00001 0.00005 -0.00011 -0.00005 3.14146 D61 -0.79573 0.00003 0.00009 -0.00012 -0.00003 -0.79576 D62 1.91580 -0.00083 0.00013 0.00014 0.00027 1.91607 D63 -0.05961 0.00016 0.00006 0.00008 0.00014 -0.05947 D64 -2.91562 0.00002 -0.00004 0.00017 0.00013 -2.91549 D65 0.00028 -0.00001 -0.00010 0.00009 -0.00001 0.00028 D66 -1.88595 -0.00008 -0.00002 0.00002 0.00000 -1.88595 D67 1.63412 -0.00029 -0.00002 0.00018 0.00016 1.63428 D68 1.88639 0.00007 0.00001 0.00005 0.00005 1.88644 D69 0.00015 0.00000 0.00008 -0.00002 0.00006 0.00021 D70 -2.76297 -0.00020 0.00008 0.00014 0.00022 -2.76274 D71 -1.63490 0.00028 0.00011 -0.00007 0.00004 -1.63486 D72 2.76205 0.00021 0.00019 -0.00014 0.00005 2.76210 D73 -0.00107 0.00000 0.00019 0.00002 0.00021 -0.00085 D74 2.11981 -0.00009 -0.00007 -0.00010 -0.00017 2.11964 D75 -1.94358 -0.00006 -0.00022 -0.00016 -0.00038 -1.94396 D76 0.09351 -0.00028 -0.00018 -0.00010 -0.00028 0.09324 D77 -0.09343 0.00028 0.00023 0.00008 0.00031 -0.09312 D78 -2.11978 0.00010 0.00018 0.00009 0.00027 -2.11951 D79 1.94363 0.00006 0.00035 0.00014 0.00049 1.94412 D80 -1.91635 0.00083 -0.00015 0.00000 -0.00015 -1.91650 D81 0.05937 -0.00017 -0.00020 -0.00004 -0.00024 0.05913 D82 2.91628 -0.00002 -0.00016 -0.00015 -0.00031 2.91597 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.984975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3602 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.4412 -DE/DX = 0.0009 ! ! R3 R(1,7) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5076 -DE/DX = 0.0003 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2579 -DE/DX = 0.0229 ! ! R7 R(3,4) 1.5416 -DE/DX = 0.0008 ! ! R8 R(3,9) 1.1061 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1122 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5076 -DE/DX = 0.0003 ! ! R11 R(4,10) 1.1061 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1123 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3602 -DE/DX = 0.0004 ! ! R14 R(5,11) 1.09 -DE/DX = 0.0 ! ! R15 R(5,13) 2.2569 -DE/DX = 0.0229 ! ! R16 R(6,12) 1.0864 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4108 -DE/DX = 0.0 ! ! R18 R(13,16) 1.3685 -DE/DX = -0.0016 ! ! R19 R(13,22) 1.0701 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4548 -DE/DX = -0.0001 ! ! R21 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0977 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4548 -DE/DX = -0.0001 ! ! R24 R(16,19) 1.4107 -DE/DX = 0.0001 ! ! R25 R(16,23) 1.0701 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.704 -DE/DX = 0.0004 ! ! A2 A(2,1,7) 121.7883 -DE/DX = -0.0002 ! ! A3 A(6,1,7) 118.477 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.7575 -DE/DX = -0.0007 ! ! A5 A(1,2,8) 120.9583 -DE/DX = 0.0003 ! ! A6 A(1,2,16) 94.3563 -DE/DX = 0.0004 ! ! A7 A(3,2,8) 115.1578 -DE/DX = 0.0003 ! ! A8 A(3,2,16) 92.698 -DE/DX = 0.0005 ! ! A9 A(8,2,16) 97.5399 -DE/DX = -0.0008 ! ! A10 A(2,3,4) 113.5754 -DE/DX = 0.0004 ! ! A11 A(2,3,9) 111.1309 -DE/DX = -0.0001 ! ! A12 A(2,3,21) 107.1565 -DE/DX = -0.0001 ! ! A13 A(4,3,9) 110.2734 -DE/DX = 0.0002 ! ! A14 A(4,3,21) 109.0987 -DE/DX = -0.0005 ! ! A15 A(9,3,21) 105.1959 -DE/DX = 0.0001 ! ! A16 A(3,4,5) 113.5762 -DE/DX = 0.0004 ! ! A17 A(3,4,10) 110.2733 -DE/DX = 0.0002 ! ! A18 A(3,4,20) 109.0972 -DE/DX = -0.0004 ! ! A19 A(5,4,10) 111.132 -DE/DX = -0.0001 ! ! A20 A(5,4,20) 107.1562 -DE/DX = -0.0001 ! ! A21 A(10,4,20) 105.1958 -DE/DX = 0.0001 ! ! A22 A(4,5,6) 121.7589 -DE/DX = -0.0007 ! ! A23 A(4,5,11) 115.1521 -DE/DX = 0.0003 ! ! A24 A(4,5,13) 92.6926 -DE/DX = 0.0005 ! ! A25 A(6,5,11) 120.9546 -DE/DX = 0.0003 ! ! A26 A(6,5,13) 94.4035 -DE/DX = 0.0004 ! ! A27 A(11,5,13) 97.523 -DE/DX = -0.0008 ! ! A28 A(1,6,5) 118.6961 -DE/DX = 0.0004 ! ! A29 A(1,6,12) 118.4811 -DE/DX = -0.0001 ! ! A30 A(5,6,12) 121.7921 -DE/DX = -0.0002 ! ! A31 A(5,13,14) 99.9958 -DE/DX = 0.0005 ! ! A32 A(5,13,16) 107.7787 -DE/DX = -0.0012 ! ! A33 A(5,13,22) 80.0163 -DE/DX = 0.0006 ! ! A34 A(14,13,16) 109.9233 -DE/DX = 0.0002 ! ! A35 A(14,13,22) 111.9554 -DE/DX = -0.0001 ! ! A36 A(16,13,22) 135.1734 -DE/DX = -0.0001 ! ! A37 A(13,14,15) 106.7104 -DE/DX = -0.0001 ! ! A38 A(14,15,17) 108.2125 -DE/DX = 0.0002 ! ! A39 A(14,15,18) 108.5806 -DE/DX = -0.0001 ! ! A40 A(14,15,19) 106.4216 -DE/DX = -0.0002 ! ! A41 A(17,15,18) 116.3975 -DE/DX = 0.0 ! ! A42 A(17,15,19) 108.2083 -DE/DX = 0.0002 ! ! A43 A(18,15,19) 108.5834 -DE/DX = -0.0001 ! ! A44 A(2,16,13) 107.7933 -DE/DX = -0.0012 ! ! A45 A(2,16,19) 99.9943 -DE/DX = 0.0005 ! ! A46 A(2,16,23) 79.9523 -DE/DX = 0.0006 ! ! A47 A(13,16,19) 109.9278 -DE/DX = 0.0002 ! ! A48 A(13,16,23) 135.1779 -DE/DX = -0.0001 ! ! A49 A(19,16,23) 111.9654 -DE/DX = -0.0001 ! ! A50 A(15,19,16) 106.7116 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -28.9184 -DE/DX = 0.0003 ! ! D2 D(6,1,2,8) 168.4624 -DE/DX = 0.0004 ! ! D3 D(6,1,2,16) 66.9749 -DE/DX = 0.001 ! ! D4 D(7,1,2,3) 162.8742 -DE/DX = -0.0001 ! ! D5 D(7,1,2,8) 0.255 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -101.2325 -DE/DX = 0.0006 ! ! D7 D(2,1,6,5) -0.0348 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -168.6372 -DE/DX = -0.0004 ! ! D9 D(7,1,6,5) 168.567 -DE/DX = 0.0004 ! ! D10 D(7,1,6,12) -0.0353 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 27.6026 -DE/DX = -0.0003 ! ! D12 D(1,2,3,9) 152.6297 -DE/DX = 0.0002 ! ! D13 D(1,2,3,21) -92.9505 -DE/DX = 0.0001 ! ! D14 D(8,2,3,4) -168.8374 -DE/DX = -0.0004 ! ! D15 D(8,2,3,9) -43.8103 -DE/DX = 0.0001 ! ! D16 D(8,2,3,21) 70.6095 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -69.2088 -DE/DX = -0.001 ! ! D18 D(16,2,3,9) 55.8183 -DE/DX = -0.0005 ! ! D19 D(16,2,3,21) 170.2381 -DE/DX = -0.0006 ! ! D20 D(1,2,16,13) -57.9839 -DE/DX = 0.0003 ! ! D21 D(1,2,16,19) 56.8526 -DE/DX = 0.0003 ! ! D22 D(1,2,16,23) 167.6156 -DE/DX = 0.0002 ! ! D23 D(3,2,16,13) 64.1585 -DE/DX = -0.0003 ! ! D24 D(3,2,16,19) 178.995 -DE/DX = -0.0003 ! ! D25 D(3,2,16,23) -70.242 -DE/DX = -0.0004 ! ! D26 D(8,2,16,13) 179.9777 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -65.1857 -DE/DX = 0.0001 ! ! D28 D(8,2,16,23) 45.5772 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.037 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 125.4505 -DE/DX = 0.0003 ! ! D31 D(2,3,4,20) -119.4879 -DE/DX = 0.0002 ! ! D32 D(9,3,4,5) -125.5225 -DE/DX = -0.0003 ! ! D33 D(9,3,4,10) -0.035 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 115.0266 -DE/DX = -0.0001 ! ! D35 D(21,3,4,5) 119.4149 -DE/DX = -0.0002 ! ! D36 D(21,3,4,10) -115.0976 -DE/DX = 0.0001 ! ! D37 D(21,3,4,20) -0.0361 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -27.5609 -DE/DX = 0.0003 ! ! D39 D(3,4,5,11) 168.9096 -DE/DX = 0.0004 ! ! D40 D(3,4,5,13) 69.3031 -DE/DX = 0.001 ! ! D41 D(10,4,5,6) -152.5893 -DE/DX = -0.0002 ! ! D42 D(10,4,5,11) 43.8811 -DE/DX = -0.0001 ! ! D43 D(10,4,5,13) -55.7253 -DE/DX = 0.0005 ! ! D44 D(20,4,5,6) 92.9906 -DE/DX = -0.0001 ! ! D45 D(20,4,5,11) -70.5389 -DE/DX = 0.0 ! ! D46 D(20,4,5,13) -170.1453 -DE/DX = 0.0006 ! ! D47 D(4,5,6,1) 28.9499 -DE/DX = -0.0003 ! ! D48 D(4,5,6,12) -162.8422 -DE/DX = 0.0001 ! ! D49 D(11,5,6,1) -168.4633 -DE/DX = -0.0004 ! ! D50 D(11,5,6,12) -0.2554 -DE/DX = 0.0 ! ! D51 D(13,5,6,1) -66.9668 -DE/DX = -0.001 ! ! D52 D(13,5,6,12) 101.2411 -DE/DX = -0.0005 ! ! D53 D(4,5,13,14) -179.021 -DE/DX = 0.0003 ! ! D54 D(4,5,13,16) -64.1938 -DE/DX = 0.0003 ! ! D55 D(4,5,13,22) 70.2187 -DE/DX = 0.0004 ! ! D56 D(6,5,13,14) -56.8729 -DE/DX = -0.0003 ! ! D57 D(6,5,13,16) 57.9543 -DE/DX = -0.0003 ! ! D58 D(6,5,13,22) -167.6332 -DE/DX = -0.0002 ! ! D59 D(11,5,13,14) 65.1684 -DE/DX = -0.0001 ! ! D60 D(11,5,13,16) 179.9956 -DE/DX = 0.0 ! ! D61 D(11,5,13,22) -45.5919 -DE/DX = 0.0 ! ! D62 D(5,13,14,15) 109.7675 -DE/DX = -0.0008 ! ! D63 D(16,13,14,15) -3.4154 -DE/DX = 0.0002 ! ! D64 D(22,13,14,15) -167.0527 -DE/DX = 0.0 ! ! D65 D(5,13,16,2) 0.0162 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -108.057 -DE/DX = -0.0001 ! ! D67 D(5,13,16,23) 93.628 -DE/DX = -0.0003 ! ! D68 D(14,13,16,2) 108.0819 -DE/DX = 0.0001 ! ! D69 D(14,13,16,19) 0.0087 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -158.3062 -DE/DX = -0.0002 ! ! D71 D(22,13,16,2) -93.6729 -DE/DX = 0.0003 ! ! D72 D(22,13,16,19) 158.2539 -DE/DX = 0.0002 ! ! D73 D(22,13,16,23) -0.0611 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 121.4564 -DE/DX = -0.0001 ! ! D75 D(13,14,15,18) -111.3589 -DE/DX = -0.0001 ! ! D76 D(13,14,15,19) 5.358 -DE/DX = -0.0003 ! ! D77 D(14,15,19,16) -5.353 -DE/DX = 0.0003 ! ! D78 D(17,15,19,16) -121.4542 -DE/DX = 0.0001 ! ! D79 D(18,15,19,16) 111.362 -DE/DX = 0.0001 ! ! D80 D(2,16,19,15) -109.7985 -DE/DX = 0.0008 ! ! D81 D(13,16,19,15) 3.4016 -DE/DX = -0.0002 ! ! D82 D(23,16,19,15) 167.0905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645731 -0.716460 1.467139 2 6 0 -1.153190 -1.311460 0.354196 3 6 0 -2.179828 -0.628039 -0.512834 4 6 0 -2.098849 0.910816 -0.467858 5 6 0 -1.009398 1.431196 0.435070 6 6 0 -0.570635 0.722138 1.509764 7 1 0 -0.128311 -1.285146 2.234693 8 1 0 -1.058366 -2.386352 0.200341 9 1 0 -2.119909 -0.984610 -1.558208 10 1 0 -1.998033 1.319376 -1.490817 11 1 0 -0.802756 2.497604 0.344681 12 1 0 0.000252 1.187667 2.308244 13 6 0 0.625187 0.696183 -0.936548 14 8 0 1.760537 1.096985 -0.201233 15 6 0 2.380770 -0.117426 0.305612 16 6 0 0.554052 -0.669910 -0.976833 17 1 0 3.410058 -0.160047 -0.071839 18 1 0 2.259458 -0.143179 1.396289 19 8 0 1.639217 -1.228951 -0.269716 20 1 0 -3.062240 1.314914 -0.086165 21 1 0 -3.181203 -0.950478 -0.151762 22 1 0 0.230326 1.494558 -1.529681 23 1 0 0.079673 -1.386784 -1.614128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360214 0.000000 3 C 2.506305 1.507578 0.000000 4 C 2.916127 2.551187 1.541641 0.000000 5 C 2.410363 2.747614 2.551250 1.507639 0.000000 6 C 1.441188 2.410442 2.916056 2.506397 1.360237 7 H 1.086400 2.141808 3.491335 4.001132 3.375422 8 H 2.136255 1.089980 2.204079 3.521423 3.825072 9 H 3.376068 2.167641 1.106138 2.186767 3.323028 10 H 3.837038 3.322519 2.186762 1.106133 2.167704 11 H 3.408046 3.825162 3.521548 2.204081 1.089999 12 H 2.179553 3.375554 4.001002 3.491362 2.141840 13 C 3.064067 2.976453 3.130687 2.772382 2.256866 14 O 3.444151 3.820853 4.312688 3.873062 2.861664 15 C 3.296619 3.730543 4.661506 4.660743 3.729374 16 C 2.722985 2.257853 2.773292 3.129797 2.975314 17 H 4.373497 4.725515 5.626750 5.625978 4.724468 18 H 2.962059 3.754598 4.856655 4.856005 3.753401 19 O 2.915528 2.862448 3.873668 4.311728 3.819459 20 H 3.518345 3.276619 2.176181 1.112253 2.121171 21 H 3.017320 2.121117 1.112246 2.176195 3.276199 22 H 3.825835 3.651965 3.368714 2.625505 2.324043 23 H 3.235700 2.323774 2.625622 3.367322 3.650521 6 7 8 9 10 6 C 0.000000 7 H 2.179533 0.000000 8 H 3.408106 2.493240 0.000000 9 H 3.837407 4.294518 2.486815 0.000000 10 H 3.376040 4.915163 4.180361 2.308192 0.000000 11 H 2.136253 4.282081 4.892770 4.181112 2.487159 12 H 1.086369 2.477244 4.282235 4.915620 4.294572 13 C 2.723068 3.814471 3.691733 3.278273 2.752610 14 O 2.915885 3.895643 4.499013 4.607850 3.979866 15 C 3.296307 3.373486 4.121500 4.947923 4.946258 16 C 3.063639 3.340364 2.632832 2.754469 3.276366 17 H 4.373286 4.371040 4.999732 5.785303 5.783566 18 H 2.961600 2.776410 4.179722 5.349385 5.347960 19 O 3.443362 3.065841 2.972790 3.981324 4.605936 20 H 3.017693 4.555726 4.218646 2.888375 1.762272 21 H 3.517581 3.889386 2.586919 1.762272 2.888806 22 H 3.236726 4.693175 4.440177 3.416239 2.235572 23 H 3.824808 3.855777 2.363592 2.236746 3.413996 11 12 13 14 15 11 H 0.000000 12 H 2.493258 0.000000 13 C 2.631669 3.340774 0.000000 14 O 2.971570 3.066643 1.410798 0.000000 15 C 4.120042 3.373524 2.299347 1.454776 0.000000 16 C 3.690592 3.814317 1.368537 2.275759 2.299305 17 H 4.998439 4.371258 3.039138 2.077929 1.097141 18 H 4.178130 2.776117 2.969427 2.083028 1.097705 19 O 4.497547 3.895141 2.275756 2.330104 1.454783 20 H 2.586436 3.889504 3.834461 4.829070 5.641936 21 H 4.218144 4.554662 4.220898 5.349331 5.642580 22 H 2.363597 3.857043 1.070105 2.065039 3.254413 23 H 4.438928 4.692452 2.257311 3.315220 3.254492 16 17 18 19 20 16 C 0.000000 17 H 3.039037 0.000000 18 H 2.969439 1.865359 0.000000 19 O 1.410718 2.077881 2.083069 0.000000 20 H 4.220235 6.638249 5.713508 5.348704 0.000000 21 H 3.835569 6.638967 5.713929 4.829897 2.269462 22 H 2.257291 3.869589 3.919293 3.315115 3.599583 23 H 1.070088 3.869755 3.919264 2.065074 4.416499 21 22 23 21 H 0.000000 22 H 4.417623 0.000000 23 H 3.600304 2.886514 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 0.595506 0.721817 1.434701 2 6 0 1.045302 1.373997 0.329022 3 6 0 2.084545 0.769772 -0.580747 4 6 0 2.083292 -0.771867 -0.580044 5 6 0 1.043621 -1.373615 0.330977 6 6 0 0.594955 -0.719370 1.435924 7 1 0 0.068160 1.240695 2.230275 8 1 0 0.892114 2.446525 0.209552 9 1 0 1.981638 1.152663 -1.613387 10 1 0 1.979132 -1.155528 -1.612267 11 1 0 0.889573 -2.446243 0.213350 12 1 0 0.067739 -1.236548 2.232647 13 6 0 -0.658532 -0.684991 -0.981242 14 8 0 -1.754123 -1.164927 -0.233117 15 6 0 -2.423276 0.000722 0.323545 16 6 0 -0.658180 0.683545 -0.982209 17 1 0 -3.462091 0.000894 -0.029417 18 1 0 -2.277506 0.001359 1.411527 19 8 0 -1.753317 1.165177 -0.234659 20 1 0 3.074863 -1.136413 -0.232190 21 1 0 3.076473 1.133048 -0.232607 22 1 0 -0.237677 -1.444506 -1.606657 23 1 0 -0.236308 1.442007 -1.608187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9442587 1.0686320 0.9801574 ********************************************************************** 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 -- -1.16857 -1.08650 -1.05846 -0.96625 -0.95439 Alpha occ. eigenvalues -- -0.95069 -0.87180 -0.80407 -0.79272 -0.76321 Alpha occ. eigenvalues -- -0.65944 -0.63336 -0.62361 -0.59898 -0.58260 Alpha occ. eigenvalues -- -0.56886 -0.55681 -0.53172 -0.50815 -0.49834 Alpha occ. eigenvalues -- -0.49163 -0.48441 -0.46316 -0.46259 -0.44505 Alpha occ. eigenvalues -- -0.43135 -0.42309 -0.39202 -0.31403 -0.30222 Alpha virt. eigenvalues -- 0.01869 0.02865 0.06075 0.08268 0.08524 Alpha virt. eigenvalues -- 0.11133 0.14346 0.14859 0.16295 0.17165 Alpha virt. eigenvalues -- 0.17330 0.18189 0.18401 0.18885 0.19133 Alpha virt. eigenvalues -- 0.20642 0.20866 0.20983 0.21265 0.21731 Alpha virt. eigenvalues -- 0.22075 0.22652 0.23075 0.23462 0.24113 Alpha virt. eigenvalues -- 0.24172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167955 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110924 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.261527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.261561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.110685 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168190 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.856882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866130 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870874 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856871 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.005922 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.418680 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.788123 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.005865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873588 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.418604 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857245 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857233 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.816707 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.816691 Mulliken charges: 1 1 C -0.167955 2 C -0.110924 3 C -0.261527 4 C -0.261561 5 C -0.110685 6 C -0.168190 7 H 0.143118 8 H 0.133870 9 H 0.129126 10 H 0.129128 11 H 0.133860 12 H 0.143129 13 C -0.005922 14 O -0.418680 15 C 0.211877 16 C -0.005865 17 H 0.127270 18 H 0.126412 19 O -0.418604 20 H 0.142755 21 H 0.142767 22 H 0.183293 23 H 0.183309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024837 2 C 0.022945 3 C 0.010365 4 C 0.010322 5 C 0.023175 6 C -0.025061 13 C 0.177371 14 O -0.418680 15 C 0.465559 16 C 0.177444 19 O -0.418604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1266 Y= -0.0007 Z= -0.7993 Tot= 1.3813 N-N= 3.813700798118D+02 E-N=-6.864613266967D+02 KE=-3.752906732536D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C9H12O2|KK3015|22-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.645731011,-0.7164603334, 1.4671394354|C,-1.1531899035,-1.3114602137,0.354196086|C,-2.1798280414 ,-0.6280388175,-0.5128340045|C,-2.0988486105,0.9108163336,-0.467858213 2|C,-1.0093983401,1.4311962111,0.4350699225|C,-0.5706347321,0.72213834 84,1.5097638722|H,-0.1283105579,-1.2851458483,2.2346932001|H,-1.058365 5558,-2.3863523257,0.2003410796|H,-2.1199085159,-0.9846102238,-1.55820 8352|H,-1.9980326824,1.3193764853,-1.4908168614|H,-0.8027557851,2.4976 040241,0.3446813259|H,0.0002519208,1.1876665131,2.3082436601|C,0.62518 65318,0.6961832498,-0.9365475469|O,1.7605373783,1.0969849111,-0.201233 1539|C,2.3807700813,-0.1174259018,0.3056122331|C,0.5540516889,-0.66990 95663,-0.9768330593|H,3.4100576926,-0.1600467032,-0.0718387538|H,2.259 4582242,-0.1431787628,1.39628904|O,1.6392168404,-1.2289510099,-0.26971 64221|H,-3.0622401215,1.3149140116,-0.0861650746|H,-3.1812026993,-0.95 04779976,-0.1517616448|H,0.2303256865,1.4945583236,-1.5296808427|H,0.0 796733115,-1.3867838876,-1.6141282956||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.0131846|RMSD=9.410e-009|RMSF=5.639e-003|Dipole=-0.4495221,0. 0323189,-0.3037074|PG=C01 [X(C9H12O2)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:42:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.645731011,-0.7164603334,1.4671394354 C,0,-1.1531899035,-1.3114602137,0.354196086 C,0,-2.1798280414,-0.6280388175,-0.5128340045 C,0,-2.0988486105,0.9108163336,-0.4678582132 C,0,-1.0093983401,1.4311962111,0.4350699225 C,0,-0.5706347321,0.7221383484,1.5097638722 H,0,-0.1283105579,-1.2851458483,2.2346932001 H,0,-1.0583655558,-2.3863523257,0.2003410796 H,0,-2.1199085159,-0.9846102238,-1.558208352 H,0,-1.9980326824,1.3193764853,-1.4908168614 H,0,-0.8027557851,2.4976040241,0.3446813259 H,0,0.0002519208,1.1876665131,2.3082436601 C,0,0.6251865318,0.6961832498,-0.9365475469 O,0,1.7605373783,1.0969849111,-0.2012331539 C,0,2.3807700813,-0.1174259018,0.3056122331 C,0,0.5540516889,-0.6699095663,-0.9768330593 H,0,3.4100576926,-0.1600467032,-0.0718387538 H,0,2.2594582242,-0.1431787628,1.39628904 O,0,1.6392168404,-1.2289510099,-0.2697164221 H,0,-3.0622401215,1.3149140116,-0.0861650746 H,0,-3.1812026993,-0.9504779976,-0.1517616448 H,0,0.2303256865,1.4945583236,-1.5296808427 H,0,0.0796733115,-1.3867838876,-1.6141282956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3602 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4412 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5076 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2579 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.5416 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1061 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1122 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5076 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1061 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1123 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3602 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.09 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.2569 frozen, calculate D2E/DX2 analyt! ! R16 R(6,12) 1.0864 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4108 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3685 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0701 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4548 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0971 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0977 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4548 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4107 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.0701 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.704 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7883 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.477 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7575 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9583 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 94.3563 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.1578 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 92.698 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 97.5399 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5754 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 111.1309 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.1565 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.2734 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.0987 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.1959 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5762 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.2733 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.0972 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 111.132 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.1562 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.1958 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.7589 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.1521 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 92.6926 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.9546 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 94.4035 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 97.523 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.6961 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 118.4811 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.7921 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 99.9958 calculate D2E/DX2 analytically ! ! A32 A(5,13,16) 107.7787 calculate D2E/DX2 analytically ! ! A33 A(5,13,22) 80.0163 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 109.9233 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 111.9554 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 135.1734 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 106.7104 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 108.2125 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 108.5806 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 106.4216 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 116.3975 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 108.2083 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 108.5834 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 107.7933 calculate D2E/DX2 analytically ! ! A45 A(2,16,19) 99.9943 calculate D2E/DX2 analytically ! ! A46 A(2,16,23) 79.9523 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 109.9278 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 135.1779 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 111.9654 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 106.7116 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.9184 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.4624 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 66.9749 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 162.8742 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.255 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -101.2325 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0348 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -168.6372 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 168.567 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0353 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 27.6026 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 152.6297 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -92.9505 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -168.8374 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -43.8103 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 70.6095 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -69.2088 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 55.8183 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 170.2381 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -57.9839 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 56.8526 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 167.6156 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 64.1585 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 178.995 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -70.242 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) 179.9777 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -65.1857 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 45.5772 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.037 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 125.4505 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -119.4879 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -125.5225 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.035 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 115.0266 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 119.4149 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -115.0976 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) -0.0361 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -27.5609 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 168.9096 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 69.3031 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -152.5893 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 43.8811 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,13) -55.7253 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 92.9906 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -70.5389 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,13) -170.1453 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 28.9499 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -162.8422 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -168.4633 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -0.2554 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,1) -66.9668 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,12) 101.2411 calculate D2E/DX2 analytically ! ! D53 D(4,5,13,14) -179.021 calculate D2E/DX2 analytically ! ! D54 D(4,5,13,16) -64.1938 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,22) 70.2187 calculate D2E/DX2 analytically ! ! D56 D(6,5,13,14) -56.8729 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,16) 57.9543 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,22) -167.6332 calculate D2E/DX2 analytically ! ! D59 D(11,5,13,14) 65.1684 calculate D2E/DX2 analytically ! ! D60 D(11,5,13,16) 179.9956 calculate D2E/DX2 analytically ! ! D61 D(11,5,13,22) -45.5919 calculate D2E/DX2 analytically ! ! D62 D(5,13,14,15) 109.7675 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -3.4154 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -167.0527 calculate D2E/DX2 analytically ! ! D65 D(5,13,16,2) 0.0162 calculate D2E/DX2 analytically ! ! D66 D(5,13,16,19) -108.057 calculate D2E/DX2 analytically ! ! D67 D(5,13,16,23) 93.628 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,2) 108.0819 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) 0.0087 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -158.3062 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,2) -93.6729 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 158.2539 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) -0.0611 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 121.4564 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -111.3589 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 5.358 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -5.353 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -121.4542 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 111.362 calculate D2E/DX2 analytically ! ! D80 D(2,16,19,15) -109.7985 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 3.4016 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 167.0905 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645731 -0.716460 1.467139 2 6 0 -1.153190 -1.311460 0.354196 3 6 0 -2.179828 -0.628039 -0.512834 4 6 0 -2.098849 0.910816 -0.467858 5 6 0 -1.009398 1.431196 0.435070 6 6 0 -0.570635 0.722138 1.509764 7 1 0 -0.128311 -1.285146 2.234693 8 1 0 -1.058366 -2.386352 0.200341 9 1 0 -2.119909 -0.984610 -1.558208 10 1 0 -1.998033 1.319376 -1.490817 11 1 0 -0.802756 2.497604 0.344681 12 1 0 0.000252 1.187667 2.308244 13 6 0 0.625187 0.696183 -0.936548 14 8 0 1.760537 1.096985 -0.201233 15 6 0 2.380770 -0.117426 0.305612 16 6 0 0.554052 -0.669910 -0.976833 17 1 0 3.410058 -0.160047 -0.071839 18 1 0 2.259458 -0.143179 1.396289 19 8 0 1.639217 -1.228951 -0.269716 20 1 0 -3.062240 1.314914 -0.086165 21 1 0 -3.181203 -0.950478 -0.151762 22 1 0 0.230326 1.494558 -1.529681 23 1 0 0.079673 -1.386784 -1.614128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360214 0.000000 3 C 2.506305 1.507578 0.000000 4 C 2.916127 2.551187 1.541641 0.000000 5 C 2.410363 2.747614 2.551250 1.507639 0.000000 6 C 1.441188 2.410442 2.916056 2.506397 1.360237 7 H 1.086400 2.141808 3.491335 4.001132 3.375422 8 H 2.136255 1.089980 2.204079 3.521423 3.825072 9 H 3.376068 2.167641 1.106138 2.186767 3.323028 10 H 3.837038 3.322519 2.186762 1.106133 2.167704 11 H 3.408046 3.825162 3.521548 2.204081 1.089999 12 H 2.179553 3.375554 4.001002 3.491362 2.141840 13 C 3.064067 2.976453 3.130687 2.772382 2.256866 14 O 3.444151 3.820853 4.312688 3.873062 2.861664 15 C 3.296619 3.730543 4.661506 4.660743 3.729374 16 C 2.722985 2.257853 2.773292 3.129797 2.975314 17 H 4.373497 4.725515 5.626750 5.625978 4.724468 18 H 2.962059 3.754598 4.856655 4.856005 3.753401 19 O 2.915528 2.862448 3.873668 4.311728 3.819459 20 H 3.518345 3.276619 2.176181 1.112253 2.121171 21 H 3.017320 2.121117 1.112246 2.176195 3.276199 22 H 3.825835 3.651965 3.368714 2.625505 2.324043 23 H 3.235700 2.323774 2.625622 3.367322 3.650521 6 7 8 9 10 6 C 0.000000 7 H 2.179533 0.000000 8 H 3.408106 2.493240 0.000000 9 H 3.837407 4.294518 2.486815 0.000000 10 H 3.376040 4.915163 4.180361 2.308192 0.000000 11 H 2.136253 4.282081 4.892770 4.181112 2.487159 12 H 1.086369 2.477244 4.282235 4.915620 4.294572 13 C 2.723068 3.814471 3.691733 3.278273 2.752610 14 O 2.915885 3.895643 4.499013 4.607850 3.979866 15 C 3.296307 3.373486 4.121500 4.947923 4.946258 16 C 3.063639 3.340364 2.632832 2.754469 3.276366 17 H 4.373286 4.371040 4.999732 5.785303 5.783566 18 H 2.961600 2.776410 4.179722 5.349385 5.347960 19 O 3.443362 3.065841 2.972790 3.981324 4.605936 20 H 3.017693 4.555726 4.218646 2.888375 1.762272 21 H 3.517581 3.889386 2.586919 1.762272 2.888806 22 H 3.236726 4.693175 4.440177 3.416239 2.235572 23 H 3.824808 3.855777 2.363592 2.236746 3.413996 11 12 13 14 15 11 H 0.000000 12 H 2.493258 0.000000 13 C 2.631669 3.340774 0.000000 14 O 2.971570 3.066643 1.410798 0.000000 15 C 4.120042 3.373524 2.299347 1.454776 0.000000 16 C 3.690592 3.814317 1.368537 2.275759 2.299305 17 H 4.998439 4.371258 3.039138 2.077929 1.097141 18 H 4.178130 2.776117 2.969427 2.083028 1.097705 19 O 4.497547 3.895141 2.275756 2.330104 1.454783 20 H 2.586436 3.889504 3.834461 4.829070 5.641936 21 H 4.218144 4.554662 4.220898 5.349331 5.642580 22 H 2.363597 3.857043 1.070105 2.065039 3.254413 23 H 4.438928 4.692452 2.257311 3.315220 3.254492 16 17 18 19 20 16 C 0.000000 17 H 3.039037 0.000000 18 H 2.969439 1.865359 0.000000 19 O 1.410718 2.077881 2.083069 0.000000 20 H 4.220235 6.638249 5.713508 5.348704 0.000000 21 H 3.835569 6.638967 5.713929 4.829897 2.269462 22 H 2.257291 3.869589 3.919293 3.315115 3.599583 23 H 1.070088 3.869755 3.919264 2.065074 4.416499 21 22 23 21 H 0.000000 22 H 4.417623 0.000000 23 H 3.600304 2.886514 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 0.595506 0.721817 1.434701 2 6 0 1.045302 1.373997 0.329022 3 6 0 2.084545 0.769772 -0.580747 4 6 0 2.083292 -0.771867 -0.580044 5 6 0 1.043621 -1.373615 0.330977 6 6 0 0.594955 -0.719370 1.435924 7 1 0 0.068160 1.240695 2.230275 8 1 0 0.892114 2.446525 0.209552 9 1 0 1.981638 1.152663 -1.613387 10 1 0 1.979132 -1.155528 -1.612267 11 1 0 0.889573 -2.446243 0.213350 12 1 0 0.067739 -1.236548 2.232647 13 6 0 -0.658532 -0.684991 -0.981242 14 8 0 -1.754123 -1.164927 -0.233117 15 6 0 -2.423276 0.000722 0.323545 16 6 0 -0.658180 0.683545 -0.982209 17 1 0 -3.462091 0.000894 -0.029417 18 1 0 -2.277506 0.001359 1.411527 19 8 0 -1.753317 1.165177 -0.234659 20 1 0 3.074863 -1.136413 -0.232190 21 1 0 3.076473 1.133048 -0.232607 22 1 0 -0.237677 -1.444506 -1.606657 23 1 0 -0.236308 1.442007 -1.608187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9442587 1.0686320 0.9801574 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 381.3700798118 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_3.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) = -0.131845651568E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9996 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=2.40D-01 Max=3.88D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.01D-02 Max=3.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.97D-03 Max=6.39D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.66D-04 Max=1.12D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.04D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=4.43D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=4.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=7.04D-07 Max=4.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=8.66D-08 Max=6.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.09D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.57D-09 Max=5.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.53 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 -- -1.16857 -1.08650 -1.05846 -0.96625 -0.95439 Alpha occ. eigenvalues -- -0.95069 -0.87180 -0.80407 -0.79272 -0.76321 Alpha occ. eigenvalues -- -0.65944 -0.63336 -0.62361 -0.59898 -0.58260 Alpha occ. eigenvalues -- -0.56886 -0.55681 -0.53172 -0.50815 -0.49834 Alpha occ. eigenvalues -- -0.49163 -0.48441 -0.46316 -0.46259 -0.44505 Alpha occ. eigenvalues -- -0.43135 -0.42309 -0.39202 -0.31403 -0.30222 Alpha virt. eigenvalues -- 0.01869 0.02865 0.06075 0.08268 0.08524 Alpha virt. eigenvalues -- 0.11133 0.14346 0.14859 0.16295 0.17165 Alpha virt. eigenvalues -- 0.17330 0.18189 0.18401 0.18885 0.19133 Alpha virt. eigenvalues -- 0.20642 0.20866 0.20983 0.21265 0.21731 Alpha virt. eigenvalues -- 0.22075 0.22652 0.23075 0.23462 0.24113 Alpha virt. eigenvalues -- 0.24172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167955 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110924 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.261527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.261561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.110685 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168190 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.856882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866130 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870874 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856871 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.005922 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.418680 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.788123 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.005865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873588 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.418604 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857245 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857233 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.816707 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.816691 Mulliken charges: 1 1 C -0.167955 2 C -0.110924 3 C -0.261527 4 C -0.261561 5 C -0.110685 6 C -0.168190 7 H 0.143118 8 H 0.133870 9 H 0.129126 10 H 0.129128 11 H 0.133860 12 H 0.143129 13 C -0.005922 14 O -0.418680 15 C 0.211877 16 C -0.005865 17 H 0.127270 18 H 0.126412 19 O -0.418604 20 H 0.142755 21 H 0.142767 22 H 0.183293 23 H 0.183309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024837 2 C 0.022945 3 C 0.010365 4 C 0.010322 5 C 0.023175 6 C -0.025061 13 C 0.177371 14 O -0.418680 15 C 0.465559 16 C 0.177444 19 O -0.418604 APT charges: 1 1 C -0.226321 2 C -0.059531 3 C -0.278797 4 C -0.278832 5 C -0.059124 6 C -0.226771 7 H 0.156131 8 H 0.141801 9 H 0.125179 10 H 0.125156 11 H 0.141820 12 H 0.156193 13 C 0.109686 14 O -0.570149 15 C 0.374002 16 C 0.110065 17 H 0.098775 18 H 0.069338 19 O -0.570285 20 H 0.138628 21 H 0.138640 22 H 0.192235 23 H 0.192139 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070190 2 C 0.082269 3 C -0.014978 4 C -0.015048 5 C 0.082696 6 C -0.070578 13 C 0.301921 14 O -0.570149 15 C 0.542115 16 C 0.302203 19 O -0.570285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1266 Y= -0.0007 Z= -0.7993 Tot= 1.3813 N-N= 3.813700798118D+02 E-N=-6.864613266955D+02 KE=-3.752906732437D+01 Exact polarizability: 67.958 0.006 86.683 -9.639 -0.010 71.943 Approx polarizability: 46.546 0.005 80.580 -12.181 -0.012 61.875 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 --- -291.1483 -69.3218 -57.1509 -30.3240 -0.0208 -0.0094 Low frequencies --- 0.0339 44.0867 142.1191 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.5252983 5.7029261 11.7450989 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 -- -291.1475 33.2719 140.9192 Red. masses -- 6.5392 3.6988 2.7362 Frc consts -- 0.3266 0.0024 0.0320 IR Inten -- 1.1280 0.0055 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.02 -0.07 -0.10 0.02 0.00 0.09 -0.01 2 6 0.28 0.09 0.20 -0.11 -0.02 0.05 0.08 0.07 0.01 3 6 0.04 0.00 0.02 -0.01 0.09 0.09 0.13 0.02 0.11 4 6 0.04 0.00 0.02 0.01 0.09 -0.09 -0.13 0.02 -0.11 5 6 0.28 -0.09 0.20 0.11 -0.02 -0.05 -0.08 0.07 -0.01 6 6 0.01 -0.05 -0.02 0.07 -0.10 -0.02 0.00 0.09 0.01 7 1 -0.15 -0.03 -0.07 -0.14 -0.18 0.03 -0.04 0.11 -0.05 8 1 0.29 0.08 0.17 -0.21 -0.04 0.07 0.08 0.06 -0.04 9 1 -0.14 -0.01 0.03 0.11 0.21 0.13 0.38 0.19 0.15 10 1 -0.14 0.01 0.03 -0.11 0.21 -0.13 -0.38 0.19 -0.14 11 1 0.29 -0.08 0.17 0.21 -0.04 -0.07 -0.09 0.06 0.04 12 1 -0.15 0.03 -0.07 0.14 -0.18 -0.03 0.04 0.11 0.05 13 6 -0.25 0.05 -0.22 -0.05 -0.12 0.07 -0.03 -0.09 -0.02 14 8 -0.05 -0.01 0.00 -0.06 0.05 0.16 -0.08 -0.06 -0.07 15 6 -0.05 0.00 0.02 0.00 0.16 0.00 0.00 -0.05 0.00 16 6 -0.25 -0.05 -0.22 0.05 -0.12 -0.07 0.03 -0.09 0.02 17 1 -0.06 0.00 0.04 0.00 0.17 0.00 0.00 0.04 0.00 18 1 -0.01 0.00 0.01 0.00 0.29 0.00 0.00 -0.11 0.00 19 8 -0.05 0.01 0.00 0.06 0.05 -0.16 0.08 -0.06 0.07 20 1 0.12 0.02 -0.18 0.05 0.06 -0.25 -0.13 -0.19 -0.34 21 1 0.12 -0.02 -0.18 -0.05 0.06 0.25 0.13 -0.19 0.35 22 1 0.08 -0.07 0.16 -0.12 -0.22 0.16 -0.09 -0.09 -0.05 23 1 0.08 0.07 0.16 0.12 -0.22 -0.16 0.09 -0.09 0.05 4 5 6 A A A Frequencies -- 142.7558 190.4896 194.0452 Red. masses -- 3.3823 3.3515 3.5810 Frc consts -- 0.0406 0.0717 0.0794 IR Inten -- 1.5810 0.0177 2.2135 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.05 -0.04 -0.01 -0.03 0.13 0.00 0.16 2 6 0.06 -0.01 0.01 -0.01 -0.04 -0.03 -0.03 0.00 0.09 3 6 0.02 0.00 -0.04 0.09 -0.07 0.10 -0.15 0.00 -0.04 4 6 0.02 0.00 -0.05 -0.08 -0.07 -0.09 -0.15 0.00 -0.05 5 6 0.06 0.01 0.01 0.01 -0.04 0.03 -0.03 0.00 0.09 6 6 0.14 0.00 0.05 0.03 -0.01 0.02 0.13 0.00 0.16 7 1 0.20 0.00 0.08 -0.10 0.00 -0.08 0.26 0.00 0.25 8 1 0.06 0.00 0.02 0.00 -0.04 -0.08 -0.07 -0.01 0.11 9 1 -0.03 0.00 -0.04 0.35 0.07 0.12 -0.27 0.01 -0.03 10 1 -0.03 0.00 -0.04 -0.34 0.07 -0.12 -0.29 0.00 -0.04 11 1 0.06 0.00 0.02 0.00 -0.04 0.08 -0.07 0.00 0.11 12 1 0.20 0.00 0.08 0.09 0.00 0.07 0.27 0.00 0.25 13 6 0.01 0.00 0.13 0.06 0.12 0.01 0.04 0.00 -0.04 14 8 -0.08 0.00 -0.01 0.18 0.02 0.11 -0.03 0.00 -0.15 15 6 -0.25 0.00 -0.21 0.00 -0.04 0.00 0.11 0.00 0.03 16 6 0.01 0.00 0.13 -0.06 0.12 -0.01 0.04 0.00 -0.04 17 1 -0.15 0.00 -0.51 0.00 -0.23 0.00 0.02 0.00 0.29 18 1 -0.56 0.00 -0.17 -0.01 0.07 0.00 0.38 0.00 -0.01 19 8 -0.08 0.00 -0.01 -0.18 0.02 -0.10 -0.03 0.00 -0.15 20 1 0.04 0.00 -0.10 -0.06 -0.23 -0.35 -0.11 0.00 -0.18 21 1 0.04 0.00 -0.09 0.06 -0.23 0.36 -0.11 -0.01 -0.17 22 1 0.03 0.00 0.14 0.10 0.16 -0.02 0.07 0.00 -0.02 23 1 0.04 0.00 0.14 -0.11 0.16 0.02 0.07 0.01 -0.02 7 8 9 A A A Frequencies -- 223.4387 226.5940 339.1500 Red. masses -- 4.0863 3.7296 2.9115 Frc consts -- 0.1202 0.1128 0.1973 IR Inten -- 0.0014 17.7178 5.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.08 -0.04 0.00 0.04 0.15 0.00 0.06 2 6 0.20 0.07 0.16 -0.03 0.02 0.06 -0.09 -0.02 -0.06 3 6 0.02 0.04 -0.01 -0.15 0.00 -0.06 0.05 0.00 0.09 4 6 -0.02 0.04 0.01 -0.15 0.00 -0.06 0.05 0.00 0.09 5 6 -0.20 0.07 -0.16 -0.04 -0.01 0.06 -0.09 0.02 -0.06 6 6 -0.12 0.00 -0.09 -0.04 0.00 0.04 0.15 0.00 0.06 7 1 0.25 -0.01 0.18 -0.03 0.00 0.05 0.25 -0.01 0.13 8 1 0.30 0.09 0.26 -0.02 0.02 0.08 -0.28 -0.07 -0.18 9 1 -0.16 0.04 0.00 -0.27 0.00 -0.05 0.25 0.01 0.08 10 1 0.17 0.04 0.00 -0.27 0.00 -0.05 0.25 -0.01 0.08 11 1 -0.29 0.09 -0.26 -0.02 -0.02 0.08 -0.28 0.07 -0.18 12 1 -0.25 -0.01 -0.18 -0.03 0.00 0.05 0.25 0.01 0.13 13 6 0.02 -0.05 0.04 0.02 0.01 -0.09 -0.11 0.00 -0.14 14 8 0.07 -0.04 0.15 0.19 -0.01 0.13 0.02 -0.01 0.04 15 6 0.00 -0.02 0.00 -0.02 0.00 -0.15 -0.03 0.00 -0.02 16 6 -0.02 -0.05 -0.04 0.02 -0.01 -0.09 -0.11 0.00 -0.14 17 1 0.00 -0.12 0.00 0.11 0.00 -0.55 0.00 0.00 -0.10 18 1 0.00 0.13 0.00 -0.43 0.00 -0.09 -0.11 0.00 -0.01 19 8 -0.08 -0.04 -0.15 0.19 0.01 0.13 0.02 0.01 0.04 20 1 -0.10 0.02 0.21 -0.10 0.00 -0.19 -0.02 0.01 0.31 21 1 0.10 0.02 -0.21 -0.10 0.00 -0.19 -0.02 -0.01 0.31 22 1 -0.10 -0.05 -0.06 0.01 -0.01 -0.09 -0.13 0.00 -0.15 23 1 0.10 -0.05 0.06 0.01 0.01 -0.09 -0.13 0.00 -0.15 10 11 12 A A A Frequencies -- 455.8917 521.6368 535.2529 Red. masses -- 2.0738 5.3470 5.6741 Frc consts -- 0.2539 0.8572 0.9578 IR Inten -- 0.0155 0.0459 2.9323 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.04 0.10 -0.15 0.17 0.15 0.05 -0.05 -0.01 2 6 -0.10 -0.02 -0.04 -0.05 0.07 0.16 0.04 -0.01 0.01 3 6 -0.03 -0.02 0.03 -0.16 -0.21 0.13 0.03 0.03 0.00 4 6 0.03 -0.02 -0.03 0.16 -0.21 -0.13 -0.03 0.03 0.00 5 6 0.10 -0.02 0.04 0.05 0.06 -0.16 -0.04 -0.01 -0.01 6 6 -0.15 0.04 -0.10 0.15 0.17 -0.15 -0.05 -0.05 0.01 7 1 0.50 0.08 0.30 -0.24 0.02 0.16 0.07 -0.03 0.00 8 1 -0.12 -0.02 -0.07 0.11 0.06 -0.02 -0.05 -0.03 0.00 9 1 0.13 0.02 0.03 -0.30 -0.18 0.15 0.06 0.06 0.01 10 1 -0.13 0.02 -0.03 0.30 -0.18 -0.15 -0.06 0.06 -0.01 11 1 0.12 -0.02 0.07 -0.11 0.06 0.02 0.05 -0.03 0.01 12 1 -0.50 0.08 -0.30 0.25 0.02 -0.16 -0.08 -0.03 0.00 13 6 -0.01 0.00 -0.01 0.05 -0.01 0.05 0.27 0.01 0.33 14 8 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.05 0.03 -0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.01 0.00 0.01 -0.05 -0.01 -0.05 -0.27 0.01 -0.33 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.02 0.00 0.02 0.05 0.03 0.10 20 1 0.09 -0.02 -0.22 0.14 -0.17 -0.05 -0.04 -0.01 -0.03 21 1 -0.09 -0.02 0.22 -0.14 -0.17 0.05 0.04 -0.01 0.03 22 1 0.05 -0.02 0.06 0.01 -0.01 0.03 0.33 -0.05 0.40 23 1 -0.05 -0.02 -0.05 -0.02 -0.01 -0.03 -0.33 -0.05 -0.40 13 14 15 A A A Frequencies -- 558.9954 693.2150 754.6172 Red. masses -- 5.7696 6.6385 1.1441 Frc consts -- 1.0622 1.8795 0.3838 IR Inten -- 5.9009 0.9488 95.6376 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 -0.03 0.36 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 -0.14 0.04 0.12 -0.01 0.00 0.00 -0.03 -0.01 -0.05 4 6 -0.14 -0.04 0.12 -0.01 0.00 0.00 -0.03 0.01 -0.05 5 6 -0.03 -0.36 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 6 6 0.11 -0.03 -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 7 1 0.14 -0.19 -0.01 0.03 0.00 0.02 0.27 0.06 0.16 8 1 0.01 0.35 0.06 0.05 0.02 0.05 0.31 0.05 0.20 9 1 0.06 -0.05 0.08 0.02 0.01 0.00 0.30 0.19 0.01 10 1 0.06 0.05 0.08 0.02 -0.01 0.00 0.30 -0.19 0.01 11 1 0.01 -0.35 0.06 0.05 -0.02 0.05 0.31 -0.05 0.20 12 1 0.14 0.19 -0.01 0.03 0.00 0.02 0.27 -0.06 0.16 13 6 0.04 0.00 0.05 0.15 0.02 -0.13 -0.01 0.00 -0.01 14 8 0.01 0.00 -0.01 0.00 0.36 0.00 0.00 -0.01 0.00 15 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 16 6 0.04 0.00 0.05 0.15 -0.02 -0.13 -0.01 0.00 -0.01 17 1 0.01 0.00 0.00 -0.23 0.00 0.16 0.01 0.00 -0.01 18 1 0.02 0.00 -0.01 -0.38 0.00 0.20 0.00 0.00 0.00 19 8 0.01 0.00 -0.01 0.00 -0.36 0.00 0.00 0.01 0.00 20 1 -0.11 0.12 0.23 -0.01 0.01 0.02 -0.06 0.19 0.29 21 1 -0.11 -0.12 0.23 -0.01 -0.01 0.02 -0.06 -0.19 0.29 22 1 0.08 0.00 0.08 -0.15 -0.34 0.12 0.02 -0.01 0.03 23 1 0.08 0.00 0.08 -0.15 0.34 0.12 0.02 0.01 0.03 16 17 18 A A A Frequencies -- 788.3225 803.9203 817.8631 Red. masses -- 6.1082 1.1966 2.2036 Frc consts -- 2.2365 0.4556 0.8685 IR Inten -- 2.8665 3.4309 3.7162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.04 -0.01 -0.03 0.01 -0.07 -0.12 2 6 -0.03 0.05 -0.02 -0.02 0.00 -0.02 -0.03 0.12 -0.03 3 6 -0.04 -0.02 0.00 0.05 -0.01 0.05 -0.09 -0.04 0.00 4 6 0.04 -0.02 0.00 0.05 0.01 0.05 0.09 -0.04 0.00 5 6 0.03 0.05 0.02 -0.02 -0.01 -0.02 0.03 0.12 0.03 6 6 0.01 -0.03 0.05 -0.04 0.01 -0.03 -0.01 -0.07 0.12 7 1 0.08 -0.03 0.01 0.39 0.04 0.22 0.19 -0.05 0.00 8 1 0.25 0.11 0.21 0.24 0.06 0.13 0.35 0.20 0.29 9 1 0.07 -0.03 -0.02 -0.21 -0.20 -0.01 0.12 -0.05 -0.01 10 1 -0.07 -0.03 0.02 -0.21 0.20 -0.01 -0.12 -0.05 0.01 11 1 -0.25 0.11 -0.21 0.24 -0.06 0.13 -0.35 0.20 -0.29 12 1 -0.08 -0.03 -0.01 0.39 -0.04 0.22 -0.19 -0.05 0.00 13 6 -0.15 0.27 0.15 0.00 -0.01 -0.01 0.06 -0.06 -0.01 14 8 -0.17 -0.15 0.11 0.00 0.00 0.00 0.02 0.02 -0.01 15 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 0.15 0.27 -0.15 0.00 0.01 -0.01 -0.06 -0.06 0.01 17 1 0.00 0.15 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.17 -0.15 -0.11 0.00 0.00 0.00 -0.02 0.02 0.01 20 1 0.08 -0.02 -0.11 0.03 -0.21 -0.21 0.15 -0.06 -0.24 21 1 -0.08 -0.02 0.11 0.03 0.21 -0.21 -0.15 -0.06 0.24 22 1 -0.18 0.27 0.14 -0.13 0.03 -0.14 -0.12 0.02 -0.22 23 1 0.18 0.27 -0.14 -0.13 -0.03 -0.14 0.12 0.02 0.22 19 20 21 A A A Frequencies -- 863.0978 887.2167 910.3098 Red. masses -- 1.2197 1.0700 1.8887 Frc consts -- 0.5353 0.4962 0.9221 IR Inten -- 12.0926 43.4869 3.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.03 -0.01 0.02 0.11 -0.06 -0.05 2 6 -0.01 -0.04 -0.01 0.02 0.01 0.01 0.01 0.11 0.01 3 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.04 0.08 4 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.02 -0.04 -0.08 5 6 0.01 -0.04 0.01 0.02 -0.01 0.01 -0.01 0.11 -0.01 6 6 0.01 0.02 -0.02 0.03 0.01 0.02 -0.11 -0.05 0.05 7 1 0.01 0.03 0.03 -0.20 -0.03 -0.11 -0.16 -0.09 -0.19 8 1 -0.11 -0.06 -0.08 0.14 0.04 0.12 -0.50 -0.01 -0.27 9 1 0.02 0.00 -0.02 0.02 0.06 0.02 -0.19 -0.08 0.06 10 1 -0.02 0.00 0.02 0.02 -0.06 0.02 0.19 -0.08 -0.06 11 1 0.11 -0.06 0.08 0.14 -0.04 0.12 0.50 -0.01 0.27 12 1 -0.01 0.03 -0.03 -0.20 0.03 -0.11 0.16 -0.09 0.19 13 6 0.06 0.00 0.04 0.02 -0.02 0.01 -0.01 0.01 0.00 14 8 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 16 6 -0.06 0.00 -0.04 0.02 0.02 0.01 0.01 0.01 0.00 17 1 0.00 0.05 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.04 0.01 0.01 0.08 0.03 -0.04 -0.07 0.09 21 1 0.00 0.04 -0.01 0.01 -0.08 0.03 0.04 -0.07 -0.09 22 1 -0.41 0.18 -0.51 -0.39 0.15 -0.47 -0.07 0.01 -0.05 23 1 0.41 0.18 0.51 -0.39 -0.15 -0.47 0.07 0.01 0.05 22 23 24 A A A Frequencies -- 948.9798 957.2169 973.7409 Red. masses -- 1.4758 1.5203 2.0982 Frc consts -- 0.7830 0.8207 1.1722 IR Inten -- 2.5387 0.5717 57.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 -0.11 -0.02 -0.06 0.00 0.00 -0.01 2 6 -0.04 -0.06 -0.06 0.00 0.03 0.01 0.00 0.00 0.00 3 6 -0.04 -0.06 0.05 0.06 -0.01 0.04 0.01 0.00 0.02 4 6 -0.04 0.06 0.05 -0.06 -0.01 -0.04 -0.01 0.00 -0.02 5 6 -0.04 0.06 -0.06 0.00 0.03 -0.01 0.00 0.00 0.00 6 6 0.07 0.01 0.00 0.11 -0.02 0.06 0.00 0.00 0.01 7 1 -0.27 -0.02 -0.22 0.51 0.00 0.32 0.03 0.01 0.00 8 1 0.44 0.05 0.22 -0.15 -0.01 -0.12 -0.02 -0.01 -0.03 9 1 -0.06 -0.17 0.00 -0.15 -0.04 0.03 -0.05 0.01 0.02 10 1 -0.05 0.17 0.00 0.15 -0.04 -0.03 0.05 0.01 -0.02 11 1 0.44 -0.05 0.22 0.15 -0.01 0.12 0.02 -0.01 0.03 12 1 -0.28 0.02 -0.22 -0.50 0.00 -0.32 -0.03 0.01 0.00 13 6 -0.01 0.00 -0.02 0.00 0.01 0.00 0.04 0.01 -0.02 14 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.01 15 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.22 0.00 16 6 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.04 0.01 0.02 17 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.56 0.00 18 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.07 0.00 19 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.13 -0.01 20 1 -0.08 -0.08 0.03 -0.13 -0.03 0.19 -0.02 -0.01 0.02 21 1 -0.07 0.08 0.03 0.13 -0.03 -0.19 0.02 -0.01 -0.02 22 1 0.11 -0.12 0.20 -0.01 -0.02 0.03 0.40 0.32 -0.15 23 1 0.11 0.12 0.20 0.01 -0.02 -0.03 -0.40 0.33 0.15 25 26 27 A A A Frequencies -- 991.3900 992.9926 1012.5849 Red. masses -- 1.4825 2.5981 1.7599 Frc consts -- 0.8585 1.5094 1.0632 IR Inten -- 1.7801 4.3989 1.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.05 -0.05 -0.01 0.03 2 6 0.00 0.00 0.00 -0.11 0.07 0.02 0.04 0.06 0.07 3 6 0.00 0.00 0.00 0.12 0.16 -0.09 -0.02 -0.01 -0.14 4 6 0.00 0.00 0.00 0.12 -0.16 -0.09 0.02 -0.01 0.14 5 6 0.00 0.00 0.00 -0.11 -0.07 0.02 -0.04 0.06 -0.07 6 6 0.00 0.00 0.00 0.01 0.02 0.05 0.05 -0.01 -0.03 7 1 0.00 0.00 0.00 -0.19 -0.15 0.02 0.00 -0.18 0.16 8 1 0.00 0.00 0.00 0.01 0.14 0.48 -0.32 -0.02 -0.12 9 1 0.00 0.00 0.00 0.08 0.12 -0.07 0.42 -0.11 -0.18 10 1 0.00 0.00 0.00 0.08 -0.12 -0.07 -0.42 -0.11 0.18 11 1 0.00 0.00 0.00 0.01 -0.14 0.48 0.32 -0.02 0.12 12 1 0.00 0.00 0.00 -0.19 0.15 0.02 0.00 -0.18 -0.16 13 6 -0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 14 8 -0.03 0.00 -0.04 -0.01 -0.01 0.01 0.01 -0.01 0.00 15 6 0.12 0.00 0.14 0.01 0.00 0.00 0.00 0.02 0.00 16 6 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 0.00 0.00 17 1 0.32 0.00 -0.63 0.01 0.00 0.00 0.00 0.05 0.00 18 1 -0.65 0.00 0.19 0.00 0.00 0.00 0.00 -0.05 0.00 19 8 -0.03 0.00 -0.04 -0.01 0.01 0.01 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.03 -0.27 -0.06 0.07 -0.13 -0.20 21 1 0.00 0.00 0.00 0.03 0.27 -0.06 -0.07 -0.13 0.20 22 1 0.02 0.04 -0.02 0.05 -0.08 0.10 0.03 0.00 0.03 23 1 0.02 -0.04 -0.02 0.05 0.08 0.10 -0.03 0.00 -0.03 28 29 30 A A A Frequencies -- 1030.4233 1044.7205 1045.0222 Red. masses -- 1.1517 1.8289 2.5280 Frc consts -- 0.7205 1.1761 1.6266 IR Inten -- 8.1864 25.9136 20.9090 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 -0.02 0.01 -0.05 2 6 0.01 0.00 0.00 0.02 0.00 0.01 0.11 -0.06 0.02 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.11 0.01 0.01 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.11 0.02 -0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.11 -0.06 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.05 7 1 0.01 0.01 0.00 0.03 0.00 0.02 0.15 0.24 -0.09 8 1 -0.03 -0.01 -0.03 -0.07 -0.01 -0.04 -0.11 -0.10 -0.17 9 1 0.02 0.02 0.00 -0.01 0.03 0.02 -0.01 0.23 0.09 10 1 -0.02 0.02 0.00 -0.01 -0.03 0.01 0.01 0.23 -0.09 11 1 0.03 -0.01 0.03 -0.07 0.01 -0.03 0.12 -0.10 0.17 12 1 -0.01 0.01 0.00 0.02 0.00 0.02 -0.15 0.24 0.09 13 6 0.03 0.00 -0.04 -0.01 -0.02 0.01 0.09 0.01 -0.09 14 8 -0.05 -0.01 0.00 -0.05 0.05 0.04 -0.06 0.04 0.07 15 6 0.00 0.00 0.00 0.19 0.00 -0.14 0.00 -0.13 0.00 16 6 -0.03 0.00 0.04 -0.01 0.02 0.01 -0.09 0.01 0.09 17 1 0.00 -0.57 0.00 0.16 0.00 -0.16 0.00 0.42 0.00 18 1 0.00 0.77 0.00 0.15 0.00 -0.11 0.00 -0.22 0.00 19 8 0.05 -0.01 0.00 -0.05 -0.05 0.04 0.06 0.04 -0.07 20 1 0.02 0.00 -0.03 0.02 0.05 -0.01 0.17 0.09 -0.22 21 1 -0.02 0.00 0.03 0.02 -0.05 0.00 -0.17 0.09 0.22 22 1 0.14 0.08 -0.04 -0.44 -0.42 0.20 0.17 -0.03 0.05 23 1 -0.14 0.08 0.04 -0.44 0.42 0.20 -0.16 -0.04 -0.06 31 32 33 A A A Frequencies -- 1054.4296 1095.8874 1105.3486 Red. masses -- 3.0090 2.1007 3.1731 Frc consts -- 1.9711 1.4865 2.2842 IR Inten -- 0.1309 3.6355 15.8649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 -0.02 0.12 0.09 0.02 -0.07 -0.06 2 6 0.10 -0.06 0.01 -0.03 0.08 0.00 0.01 -0.06 0.00 3 6 -0.11 0.01 0.03 0.03 -0.05 -0.06 -0.01 0.04 0.03 4 6 0.11 0.01 -0.03 0.03 0.05 -0.06 -0.01 -0.04 0.03 5 6 -0.10 -0.06 -0.01 -0.03 -0.08 0.00 0.01 0.06 0.00 6 6 0.02 0.00 0.06 -0.02 -0.11 0.09 0.02 0.07 -0.06 7 1 0.17 0.28 -0.11 -0.10 0.10 0.04 0.05 -0.07 -0.04 8 1 -0.11 -0.09 -0.14 0.26 0.07 -0.36 -0.13 -0.04 0.30 9 1 -0.04 0.22 0.10 0.21 -0.26 -0.15 -0.11 0.12 0.07 10 1 0.04 0.22 -0.10 0.21 0.26 -0.15 -0.11 -0.12 0.07 11 1 0.11 -0.09 0.14 0.26 -0.07 -0.36 -0.13 0.04 0.30 12 1 -0.17 0.28 0.11 -0.10 -0.10 0.04 0.05 0.07 -0.04 13 6 -0.14 0.00 0.11 -0.06 0.01 0.04 -0.15 0.02 0.11 14 8 0.08 -0.04 -0.08 0.02 0.07 -0.01 0.06 0.15 -0.03 15 6 0.00 0.13 0.00 0.05 0.00 -0.04 0.09 0.00 -0.09 16 6 0.14 0.00 -0.11 -0.06 -0.01 0.04 -0.15 -0.02 0.11 17 1 0.00 -0.37 0.00 0.04 0.00 -0.05 0.08 0.00 -0.10 18 1 0.00 0.04 0.00 0.08 0.00 -0.04 0.20 0.00 -0.08 19 8 -0.08 -0.04 0.08 0.02 -0.07 -0.01 0.06 -0.15 -0.03 20 1 0.17 0.12 -0.20 -0.10 -0.21 0.06 -0.01 -0.02 0.03 21 1 -0.17 0.12 0.20 -0.10 0.21 0.06 -0.01 0.02 0.03 22 1 -0.19 0.01 -0.01 0.04 0.16 -0.06 0.24 0.41 -0.09 23 1 0.19 0.01 0.01 0.04 -0.16 -0.06 0.23 -0.41 -0.09 34 35 36 A A A Frequencies -- 1138.8813 1144.8407 1167.3901 Red. masses -- 1.1990 1.1090 2.4944 Frc consts -- 0.9163 0.8564 2.0028 IR Inten -- 0.0363 1.7796 137.8271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.03 0.01 2 6 -0.06 0.02 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 3 6 0.04 -0.02 0.01 -0.03 0.00 -0.05 0.00 0.05 0.01 4 6 0.04 0.02 0.01 0.04 0.00 0.05 0.00 -0.05 0.01 5 6 -0.06 -0.02 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 6 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.03 -0.02 0.04 0.00 0.01 0.00 0.04 0.26 -0.13 8 1 0.20 0.05 -0.14 -0.03 0.01 0.06 0.03 0.02 0.00 9 1 -0.19 0.34 0.16 -0.09 0.42 0.12 -0.08 0.08 0.03 10 1 -0.19 -0.34 0.16 0.09 0.42 -0.12 -0.08 -0.08 0.03 11 1 0.20 -0.05 -0.14 0.03 0.01 -0.06 0.03 -0.02 0.00 12 1 -0.03 0.02 0.04 0.00 0.01 0.00 0.04 -0.27 -0.13 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.07 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.03 -0.10 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.12 0.00 0.09 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.07 17 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.08 18 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.07 0.00 0.04 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 0.03 -0.10 20 1 0.24 0.37 -0.22 -0.17 -0.50 0.12 0.01 0.01 0.03 21 1 0.24 -0.37 -0.21 0.17 -0.50 -0.12 0.01 -0.01 0.03 22 1 0.09 0.04 0.02 -0.01 0.01 -0.02 -0.41 -0.34 0.22 23 1 0.09 -0.04 0.02 0.01 0.01 0.02 -0.41 0.34 0.22 37 38 39 A A A Frequencies -- 1172.0415 1190.3826 1199.1010 Red. masses -- 1.2873 1.3339 1.0249 Frc consts -- 1.0419 1.1137 0.8683 IR Inten -- 20.8856 3.5741 0.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.02 3 6 -0.02 0.07 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 -0.02 -0.07 0.02 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.02 6 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 0.10 0.61 -0.28 0.00 0.01 -0.01 -0.06 -0.33 0.16 8 1 -0.02 0.02 0.07 0.01 0.00 -0.01 0.31 0.00 -0.47 9 1 -0.04 0.04 0.02 0.00 0.02 0.00 -0.02 0.17 0.05 10 1 -0.04 -0.04 0.02 0.00 0.02 0.00 0.02 0.17 -0.05 11 1 -0.02 -0.02 0.07 -0.01 0.00 0.01 -0.31 0.00 0.47 12 1 0.10 -0.61 -0.28 0.00 0.01 0.01 0.06 -0.33 -0.16 13 6 0.02 0.00 -0.02 0.06 0.06 -0.04 0.00 0.00 0.00 14 8 -0.03 0.01 0.03 0.03 -0.05 -0.03 0.00 0.00 0.00 15 6 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.02 -0.06 0.06 0.04 0.00 0.00 0.00 17 1 0.01 0.00 0.01 0.00 0.36 0.00 0.00 -0.02 0.00 18 1 -0.01 0.00 -0.01 0.00 0.41 0.00 0.00 -0.01 0.00 19 8 -0.03 -0.01 0.03 -0.03 -0.05 0.03 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.03 0.08 0.00 21 1 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 0.08 0.00 22 1 0.11 0.08 -0.05 -0.37 -0.39 0.22 -0.01 0.00 -0.01 23 1 0.11 -0.08 -0.05 0.37 -0.39 -0.21 0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1210.2233 1265.6831 1276.8798 Red. masses -- 1.0642 1.1129 1.1302 Frc consts -- 0.9184 1.0504 1.0857 IR Inten -- 1.8202 16.4236 26.9478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.03 0.00 -0.04 -0.04 0.04 -0.03 -0.06 0.02 4 6 0.00 0.03 0.00 0.04 -0.04 -0.04 -0.03 0.06 0.02 5 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.07 -0.02 0.00 0.01 -0.01 0.01 0.05 -0.04 8 1 -0.15 0.02 0.23 -0.03 0.01 0.05 -0.05 0.00 0.05 9 1 0.24 -0.35 -0.14 0.46 0.17 0.05 0.38 0.30 0.10 10 1 0.24 0.35 -0.14 -0.46 0.17 -0.05 0.38 -0.30 0.10 11 1 -0.15 -0.02 0.23 0.03 0.01 -0.05 -0.05 0.00 0.05 12 1 0.00 -0.07 -0.02 0.00 0.01 0.01 0.01 -0.05 -0.04 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.07 18 1 0.02 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.01 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.20 0.36 -0.21 -0.06 0.20 0.45 0.01 -0.29 -0.39 21 1 0.20 -0.36 -0.21 0.06 0.20 -0.45 0.01 0.29 -0.38 22 1 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 23 1 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 43 44 45 A A A Frequencies -- 1286.8631 1291.6540 1302.8077 Red. masses -- 1.1348 2.2043 1.5852 Frc consts -- 1.1072 2.1667 1.5852 IR Inten -- 0.1621 24.3781 14.6054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 3 6 0.01 -0.02 -0.01 -0.08 0.19 0.06 0.00 0.00 0.00 4 6 0.01 0.02 -0.01 -0.08 -0.19 0.06 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.02 -0.01 -0.04 -0.23 0.13 0.01 0.03 -0.02 8 1 -0.03 0.00 0.03 0.27 -0.04 -0.30 0.01 0.00 -0.02 9 1 -0.08 -0.01 0.00 0.29 -0.13 -0.08 0.01 -0.01 0.00 10 1 -0.08 0.01 0.00 0.29 0.13 -0.08 -0.01 -0.01 0.00 11 1 -0.03 0.00 0.03 0.27 0.04 -0.30 -0.01 0.00 0.02 12 1 0.00 -0.02 -0.01 -0.04 0.23 0.13 0.00 0.03 0.02 13 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.06 0.05 -0.05 14 8 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.05 -0.04 0.03 15 6 -0.07 0.00 0.05 -0.02 0.00 0.01 0.00 0.14 0.00 16 6 0.02 0.00 -0.01 0.01 0.00 0.00 -0.06 0.05 0.05 17 1 0.18 0.00 -0.66 0.05 0.00 -0.17 0.00 -0.66 0.00 18 1 0.70 0.00 -0.05 0.18 0.00 -0.01 0.00 -0.64 0.00 19 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.05 -0.04 -0.03 20 1 -0.02 0.02 0.07 0.10 0.06 -0.24 -0.01 -0.01 0.01 21 1 -0.02 -0.02 0.07 0.10 -0.06 -0.24 0.01 -0.01 -0.01 22 1 0.03 0.02 -0.02 0.03 0.01 0.00 -0.13 -0.15 0.09 23 1 0.03 -0.02 -0.02 0.03 -0.01 0.00 0.12 -0.15 -0.09 46 47 48 A A A Frequencies -- 1308.1803 1349.4054 1394.2051 Red. masses -- 1.3150 1.8450 2.8397 Frc consts -- 1.3259 1.9794 3.2521 IR Inten -- 0.1231 17.6722 2.3468 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 -0.02 0.24 0.02 2 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.07 -0.04 -0.12 3 6 0.00 0.03 -0.01 -0.10 0.11 0.09 -0.02 -0.01 0.03 4 6 0.00 0.03 0.01 0.10 0.11 -0.09 -0.02 0.01 0.03 5 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.07 0.04 -0.12 6 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.02 -0.24 0.02 7 1 0.08 0.43 -0.22 -0.03 -0.20 0.11 -0.08 -0.24 0.24 8 1 0.23 0.00 -0.34 0.02 -0.03 0.00 -0.26 0.02 0.45 9 1 0.11 -0.15 -0.08 0.14 -0.43 -0.15 -0.08 0.09 0.05 10 1 -0.11 -0.15 0.08 -0.14 -0.43 0.15 -0.08 -0.09 0.05 11 1 -0.23 0.00 0.34 -0.02 -0.03 0.00 -0.26 -0.02 0.45 12 1 -0.08 0.43 0.22 0.03 -0.20 -0.11 -0.08 0.24 0.24 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 17 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 -0.15 0.08 -0.17 -0.38 0.11 -0.03 -0.05 0.03 21 1 0.08 -0.15 -0.08 0.17 -0.38 -0.10 -0.03 0.05 0.03 22 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.01 -0.01 23 1 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.03 -0.01 -0.01 49 50 51 A A A Frequencies -- 1563.6973 1653.2085 1706.1047 Red. masses -- 7.0538 8.6319 8.7755 Frc consts -- 10.1620 13.8999 15.0498 IR Inten -- 13.5254 9.1631 3.4539 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.11 0.10 0.26 -0.25 -0.15 -0.20 0.33 2 6 -0.11 -0.07 0.12 -0.17 -0.16 0.29 0.18 0.16 -0.35 3 6 0.02 0.01 -0.01 0.03 0.01 -0.03 -0.03 -0.01 0.04 4 6 0.02 -0.01 -0.01 0.03 -0.01 -0.03 0.03 -0.01 -0.04 5 6 -0.11 0.08 0.12 -0.17 0.16 0.29 -0.18 0.16 0.34 6 6 0.05 -0.07 -0.11 0.10 -0.26 -0.25 0.14 -0.20 -0.33 7 1 0.07 0.05 -0.08 0.12 0.06 -0.15 -0.04 0.28 0.00 8 1 0.08 -0.06 0.01 0.02 -0.14 0.01 -0.07 0.17 0.04 9 1 0.07 -0.07 -0.03 0.14 -0.12 -0.04 -0.13 0.08 0.03 10 1 0.07 0.07 -0.03 0.14 0.12 -0.04 0.13 0.08 -0.03 11 1 0.08 0.06 0.01 0.02 0.14 0.01 0.07 0.17 -0.04 12 1 0.07 -0.05 -0.08 0.12 -0.06 -0.15 0.04 0.28 0.00 13 6 0.05 0.47 0.01 0.01 -0.26 0.02 0.01 0.00 0.00 14 8 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.03 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.05 -0.47 0.01 0.01 0.26 0.01 -0.01 0.00 0.00 17 1 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 8 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.08 -0.06 0.05 0.10 -0.08 0.02 0.05 -0.06 21 1 0.05 -0.08 -0.06 0.05 -0.10 -0.08 -0.02 0.05 0.06 22 1 -0.36 0.18 0.12 0.08 -0.10 -0.16 -0.03 0.00 -0.02 23 1 -0.36 -0.18 0.12 0.08 0.10 -0.16 0.03 0.00 0.02 52 53 54 A A A Frequencies -- 2651.3492 2660.5510 2673.8135 Red. masses -- 1.0781 1.0957 1.0890 Frc consts -- 4.4651 4.5698 4.5871 IR Inten -- 1.7169 26.9298 73.2667 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 0.04 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 4 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 1 -0.02 0.16 -0.43 0.00 0.00 0.00 0.02 -0.17 0.42 10 1 0.02 0.16 0.43 0.00 0.00 0.00 0.02 0.17 0.42 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.63 0.00 0.17 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.06 0.00 0.75 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.48 -0.18 0.14 0.00 0.00 0.00 0.49 -0.18 0.14 21 1 -0.48 -0.18 -0.14 0.00 0.00 0.00 0.49 0.18 0.14 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2698.5198 2735.8135 2737.5836 Red. masses -- 1.0400 1.0540 1.0468 Frc consts -- 4.4619 4.6478 4.6224 IR Inten -- 24.2297 4.5199 42.0368 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 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.03 0.02 -0.03 4 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.03 -0.02 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.02 -0.02 -0.03 0.00 0.00 0.01 8 1 0.00 0.00 0.00 -0.02 0.16 -0.02 -0.02 0.14 -0.02 9 1 0.00 0.00 0.00 0.05 -0.17 0.48 0.06 -0.18 0.50 10 1 0.00 0.00 0.00 -0.06 -0.18 -0.49 0.06 0.18 0.49 11 1 0.00 0.00 0.00 0.02 0.16 0.02 -0.02 -0.14 -0.02 12 1 0.00 0.00 0.01 -0.02 -0.02 0.03 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.71 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.40 -0.14 0.15 -0.40 0.14 -0.15 21 1 0.00 0.00 0.00 -0.40 -0.14 -0.15 -0.40 -0.14 -0.15 22 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 23 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2740.6603 2744.6070 2756.8247 Red. masses -- 1.0688 1.0694 1.0757 Frc consts -- 4.7299 4.7463 4.8169 IR Inten -- 58.8623 26.6343 215.7461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.01 0.00 6 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.10 -0.10 -0.15 0.10 -0.10 -0.15 0.01 -0.01 -0.01 8 1 -0.09 0.62 -0.08 -0.09 0.65 -0.08 0.02 -0.15 0.02 9 1 -0.01 0.04 -0.13 -0.01 0.04 -0.11 0.00 0.00 0.01 10 1 0.01 0.05 0.13 -0.01 -0.04 -0.11 0.00 0.00 -0.01 11 1 0.09 0.63 0.08 -0.09 -0.64 -0.08 -0.02 -0.15 -0.02 12 1 -0.10 -0.10 0.15 0.10 0.10 -0.15 -0.01 -0.01 0.01 13 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.04 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 0.04 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 0.03 -0.03 0.07 -0.02 0.03 0.00 0.00 0.00 21 1 0.09 0.03 0.03 0.07 0.02 0.03 0.00 0.00 0.00 22 1 0.06 -0.09 -0.08 -0.03 0.06 0.05 0.28 -0.48 -0.40 23 1 -0.06 -0.09 0.08 -0.04 -0.06 0.05 -0.28 -0.48 0.40 61 62 63 A A A Frequencies -- 2759.2029 2765.6021 2769.9727 Red. masses -- 1.0712 1.0853 1.0819 Frc consts -- 4.8048 4.8908 4.8909 IR Inten -- 42.6708 207.7757 3.8928 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.02 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 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 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 6 6 -0.02 -0.03 0.04 0.02 0.01 -0.02 0.02 0.02 -0.03 7 1 -0.32 0.32 0.50 -0.19 0.19 0.29 -0.26 0.26 0.40 8 1 -0.03 0.20 -0.03 -0.01 0.04 -0.01 -0.03 0.20 -0.03 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 11 1 0.03 0.20 0.03 -0.01 -0.05 -0.01 -0.03 -0.21 -0.03 12 1 0.32 0.32 -0.50 -0.19 -0.19 0.30 -0.26 -0.26 0.41 13 6 0.00 0.00 0.00 0.02 -0.04 -0.03 -0.01 0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.03 -0.01 -0.02 0.02 17 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 21 1 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.01 22 1 0.03 -0.04 -0.03 -0.23 0.41 0.34 0.16 -0.27 -0.23 23 1 -0.03 -0.04 0.04 -0.23 -0.41 0.34 0.16 0.27 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 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 -- 928.241271688.833231841.27697 X 0.99932 -0.00003 -0.03692 Y 0.00004 1.00000 0.00011 Z 0.03692 -0.00011 0.99932 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09331 0.05129 0.04704 Rotational constants (GHZ): 1.94426 1.06863 0.98016 1 imaginary frequencies ignored. Zero-point vibrational energy 470430.2 (Joules/Mol) 112.43552 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.87 202.75 205.39 274.07 279.19 (Kelvin) 321.48 326.02 487.96 655.93 750.52 770.11 804.27 997.38 1085.72 1134.22 1156.66 1176.72 1241.80 1276.51 1309.73 1365.37 1377.22 1400.99 1426.39 1428.69 1456.88 1482.55 1503.12 1503.55 1517.09 1576.74 1590.35 1638.59 1647.17 1679.61 1686.30 1712.69 1725.24 1741.24 1821.03 1837.14 1851.51 1858.40 1874.45 1882.18 1941.49 2005.95 2249.81 2378.60 2454.70 3814.70 3827.93 3847.02 3882.56 3936.22 3938.77 3943.19 3948.87 3966.45 3969.87 3979.08 3985.37 Zero-point correction= 0.179177 (Hartree/Particle) Thermal correction to Energy= 0.188863 Thermal correction to Enthalpy= 0.189807 Thermal correction to Gibbs Free Energy= 0.143827 Sum of electronic and zero-point Energies= 0.165993 Sum of electronic and thermal Energies= 0.175678 Sum of electronic and thermal Enthalpies= 0.176622 Sum of electronic and thermal Free Energies= 0.130642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.513 37.730 96.773 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.447 Vibrational 116.736 31.769 26.358 Vibration 1 0.594 1.983 5.624 Vibration 2 0.615 1.912 2.791 Vibration 3 0.616 1.910 2.767 Vibration 4 0.634 1.853 2.223 Vibration 5 0.635 1.848 2.189 Vibration 6 0.649 1.805 1.931 Vibration 7 0.650 1.801 1.906 Vibration 8 0.719 1.597 1.216 Vibration 9 0.814 1.348 0.778 Vibration 10 0.877 1.202 0.606 Vibration 11 0.890 1.172 0.576 Vibration 12 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.698749D-66 -66.155679 -152.329080 Total V=0 0.181983D+17 16.260031 37.440104 Vib (Bot) 0.155852D-79 -79.807288 -183.763071 Vib (Bot) 1 0.622155D+01 0.793899 1.828019 Vib (Bot) 2 0.144257D+01 0.159136 0.366423 Vib (Bot) 3 0.142329D+01 0.153294 0.352973 Vib (Bot) 4 0.105048D+01 0.021386 0.049243 Vib (Bot) 5 0.102988D+01 0.012786 0.029442 Vib (Bot) 6 0.883986D+00 -0.053554 -0.123314 Vib (Bot) 7 0.870500D+00 -0.060231 -0.138688 Vib (Bot) 8 0.547795D+00 -0.261382 -0.601854 Vib (Bot) 9 0.374354D+00 -0.426718 -0.982554 Vib (Bot) 10 0.308973D+00 -0.510080 -1.174503 Vib (Bot) 11 0.297327D+00 -0.526765 -1.212922 Vib (Bot) 12 0.278311D+00 -0.555470 -1.279017 Vib (V=0) 0.405902D+03 2.608421 6.006112 Vib (V=0) 1 0.674161D+01 0.828763 1.908298 Vib (V=0) 2 0.202676D+01 0.306802 0.706438 Vib (V=0) 3 0.200856D+01 0.302885 0.697419 Vib (V=0) 4 0.166340D+01 0.220997 0.508863 Vib (V=0) 5 0.164484D+01 0.216123 0.497641 Vib (V=0) 6 0.151559D+01 0.180583 0.415808 Vib (V=0) 7 0.150388D+01 0.177212 0.408047 Vib (V=0) 8 0.124167D+01 0.094007 0.216460 Vib (V=0) 9 0.112461D+01 0.051003 0.117438 Vib (V=0) 10 0.108776D+01 0.036534 0.084122 Vib (V=0) 11 0.108172D+01 0.034117 0.078557 Vib (V=0) 12 0.107224D+01 0.030291 0.069749 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.608177D+06 5.784030 13.318221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009612 0.000001317 0.000019560 2 6 -0.017703445 -0.006670968 0.013782902 3 6 0.000003468 0.000004654 -0.000003532 4 6 -0.000003697 -0.000000941 0.000018622 5 6 -0.017007140 0.007674313 0.014204940 6 6 0.000006876 -0.000019324 0.000003531 7 1 -0.000003713 0.000005033 0.000004415 8 1 0.000008246 0.000010714 0.000001052 9 1 0.000003790 0.000000871 -0.000007267 10 1 0.000001102 0.000002376 -0.000007857 11 1 0.000008300 -0.000012338 0.000001142 12 1 0.000009229 -0.000001074 0.000004014 13 6 0.016968259 -0.007645665 -0.014232584 14 8 0.000020830 -0.000003005 0.000017346 15 6 -0.000027363 0.000010313 -0.000018562 16 6 0.017664122 0.006661446 -0.013815680 17 1 -0.000001724 0.000002993 0.000008155 18 1 0.000016345 -0.000004045 -0.000008215 19 8 0.000023000 -0.000014813 0.000025675 20 1 -0.000000541 0.000000177 0.000004141 21 1 -0.000006680 -0.000000875 0.000005093 22 1 0.000000101 0.000006234 0.000000590 23 1 0.000011022 -0.000007394 -0.000007479 ------------------------------------------------------------------- Cartesian Forces: Max 0.017703445 RMS 0.005638918 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022916584 RMS 0.002614104 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00090 0.00327 0.00514 0.00950 0.01023 Eigenvalues --- 0.01029 0.01691 0.01716 0.01874 0.01922 Eigenvalues --- 0.02359 0.02364 0.02587 0.02759 0.02875 Eigenvalues --- 0.03022 0.03100 0.03462 0.03705 0.03968 Eigenvalues --- 0.04827 0.04834 0.05675 0.06336 0.06729 Eigenvalues --- 0.06735 0.07074 0.07215 0.07837 0.08546 Eigenvalues --- 0.08893 0.09348 0.10193 0.10445 0.10566 Eigenvalues --- 0.11032 0.14264 0.20358 0.23855 0.24324 Eigenvalues --- 0.24694 0.25109 0.25185 0.25192 0.26345 Eigenvalues --- 0.26579 0.26865 0.26999 0.27064 0.27658 Eigenvalues --- 0.28206 0.31137 0.32578 0.32776 0.34619 Eigenvalues --- 0.37043 0.37950 0.42189 0.56350 0.56623 Eigenvalues --- 0.631601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039576 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57043 0.00043 0.00000 0.00004 0.00004 2.57047 R2 2.72345 0.00086 0.00000 -0.00001 -0.00001 2.72344 R3 2.05300 0.00000 0.00000 -0.00001 -0.00001 2.05299 R4 2.84891 0.00034 0.00000 0.00002 0.00002 2.84893 R5 2.05976 -0.00001 0.00000 -0.00004 -0.00004 2.05972 R6 4.26672 0.02289 0.00000 0.00000 0.00000 4.26672 R7 2.91328 0.00083 0.00000 0.00002 0.00002 2.91330 R8 2.09030 0.00001 0.00000 0.00003 0.00003 2.09032 R9 2.10184 0.00001 0.00000 0.00002 0.00002 2.10186 R10 2.84903 0.00032 0.00000 -0.00006 -0.00006 2.84897 R11 2.09029 0.00001 0.00000 0.00003 0.00003 2.09032 R12 2.10185 0.00000 0.00000 0.00001 0.00001 2.10187 R13 2.57047 0.00044 0.00000 0.00005 0.00005 2.57053 R14 2.05980 -0.00001 0.00000 -0.00006 -0.00006 2.05974 R15 4.26486 0.02292 0.00000 0.00000 0.00000 4.26486 R16 2.05294 0.00001 0.00000 0.00003 0.00003 2.05297 R17 2.66602 0.00005 0.00000 0.00005 0.00005 2.66607 R18 2.58616 -0.00158 0.00000 -0.00002 -0.00002 2.58614 R19 2.02221 0.00000 0.00000 0.00002 0.00002 2.02222 R20 2.74913 -0.00009 0.00000 -0.00007 -0.00007 2.74906 R21 2.07330 0.00000 0.00000 0.00001 0.00001 2.07331 R22 2.07436 -0.00001 0.00000 -0.00004 -0.00004 2.07432 R23 2.74914 -0.00008 0.00000 -0.00005 -0.00005 2.74909 R24 2.66587 0.00006 0.00000 0.00011 0.00011 2.66599 R25 2.02217 0.00000 0.00000 0.00001 0.00001 2.02218 A1 2.07178 0.00038 0.00000 -0.00002 -0.00002 2.07175 A2 2.12561 -0.00019 0.00000 0.00005 0.00005 2.12566 A3 2.06781 -0.00011 0.00000 -0.00003 -0.00003 2.06778 A4 2.12507 -0.00068 0.00000 0.00002 0.00002 2.12509 A5 2.11112 0.00031 0.00000 -0.00003 -0.00003 2.11109 A6 1.64683 0.00041 0.00000 0.00008 0.00008 1.64691 A7 2.00988 0.00033 0.00000 0.00006 0.00006 2.00994 A8 1.61789 0.00046 0.00000 -0.00009 -0.00009 1.61779 A9 1.70239 -0.00076 0.00000 -0.00014 -0.00014 1.70225 A10 1.98226 0.00037 0.00000 0.00003 0.00003 1.98229 A11 1.93960 -0.00014 0.00000 -0.00001 -0.00001 1.93959 A12 1.87023 -0.00010 0.00000 0.00000 0.00000 1.87023 A13 1.92463 0.00021 0.00000 -0.00003 -0.00003 1.92460 A14 1.90413 -0.00045 0.00000 -0.00003 -0.00003 1.90410 A15 1.83601 0.00006 0.00000 0.00005 0.00005 1.83606 A16 1.98228 0.00037 0.00000 0.00002 0.00002 1.98230 A17 1.92463 0.00021 0.00000 -0.00003 -0.00003 1.92460 A18 1.90411 -0.00045 0.00000 0.00000 0.00000 1.90410 A19 1.93962 -0.00014 0.00000 0.00000 0.00000 1.93962 A20 1.87023 -0.00010 0.00000 -0.00003 -0.00003 1.87020 A21 1.83601 0.00006 0.00000 0.00005 0.00005 1.83606 A22 2.12509 -0.00068 0.00000 -0.00012 -0.00012 2.12497 A23 2.00978 0.00033 0.00000 0.00016 0.00016 2.00995 A24 1.61779 0.00046 0.00000 0.00033 0.00033 1.61812 A25 2.11106 0.00031 0.00000 0.00000 0.00000 2.11105 A26 1.64765 0.00039 0.00000 -0.00030 -0.00030 1.64735 A27 1.70210 -0.00075 0.00000 -0.00015 -0.00015 1.70195 A28 2.07164 0.00040 0.00000 0.00006 0.00006 2.07170 A29 2.06788 -0.00012 0.00000 -0.00007 -0.00007 2.06781 A30 2.12567 -0.00020 0.00000 -0.00001 -0.00001 2.12567 A31 1.74526 0.00046 0.00000 -0.00007 -0.00007 1.74519 A32 1.88109 -0.00115 0.00000 0.00024 0.00024 1.88133 A33 1.39655 0.00063 0.00000 -0.00022 -0.00022 1.39633 A34 1.91852 0.00023 0.00000 0.00001 0.00001 1.91853 A35 1.95399 -0.00010 0.00000 -0.00003 -0.00003 1.95396 A36 2.35922 -0.00007 0.00000 0.00003 0.00003 2.35925 A37 1.86245 -0.00013 0.00000 0.00001 0.00001 1.86246 A38 1.88866 0.00016 0.00000 -0.00002 -0.00002 1.88865 A39 1.89509 -0.00008 0.00000 0.00011 0.00011 1.89519 A40 1.85741 -0.00017 0.00000 0.00008 0.00008 1.85749 A41 2.03152 -0.00001 0.00000 -0.00022 -0.00022 2.03130 A42 1.88859 0.00016 0.00000 0.00006 0.00006 1.88865 A43 1.89514 -0.00008 0.00000 0.00002 0.00002 1.89516 A44 1.88135 -0.00116 0.00000 -0.00020 -0.00020 1.88114 A45 1.74523 0.00046 0.00000 -0.00003 -0.00003 1.74520 A46 1.39543 0.00064 0.00000 0.00032 0.00032 1.39575 A47 1.91860 0.00023 0.00000 -0.00001 -0.00001 1.91859 A48 2.35930 -0.00007 0.00000 0.00011 0.00011 2.35941 A49 1.95417 -0.00010 0.00000 -0.00013 -0.00013 1.95403 A50 1.86247 -0.00013 0.00000 -0.00001 -0.00001 1.86246 D1 -0.50472 0.00029 0.00000 -0.00011 -0.00011 -0.50483 D2 2.94022 0.00041 0.00000 -0.00029 -0.00029 2.93993 D3 1.16893 0.00099 0.00000 -0.00017 -0.00017 1.16876 D4 2.84269 -0.00015 0.00000 -0.00010 -0.00010 2.84259 D5 0.00445 -0.00003 0.00000 -0.00028 -0.00028 0.00417 D6 -1.76684 0.00055 0.00000 -0.00016 -0.00016 -1.76700 D7 -0.00061 0.00000 0.00000 0.00046 0.00046 -0.00014 D8 -2.94327 -0.00041 0.00000 0.00057 0.00057 -2.94270 D9 2.94205 0.00042 0.00000 0.00046 0.00046 2.94251 D10 -0.00062 0.00000 0.00000 0.00057 0.00057 -0.00005 D11 0.48176 -0.00030 0.00000 -0.00063 -0.00063 0.48113 D12 2.66389 0.00016 0.00000 -0.00066 -0.00066 2.66323 D13 -1.62229 0.00010 0.00000 -0.00061 -0.00061 -1.62290 D14 -2.94677 -0.00041 0.00000 -0.00047 -0.00047 -2.94724 D15 -0.76463 0.00005 0.00000 -0.00050 -0.00050 -0.76514 D16 1.23237 0.00000 0.00000 -0.00045 -0.00045 1.23191 D17 -1.20792 -0.00099 0.00000 -0.00066 -0.00066 -1.20859 D18 0.97421 -0.00053 0.00000 -0.00070 -0.00070 0.97352 D19 2.97121 -0.00058 0.00000 -0.00065 -0.00065 2.97057 D20 -1.01201 0.00026 0.00000 0.00009 0.00009 -1.01192 D21 0.99227 0.00032 0.00000 -0.00001 -0.00001 0.99226 D22 2.92544 0.00023 0.00000 -0.00010 -0.00010 2.92535 D23 1.11978 -0.00033 0.00000 0.00011 0.00011 1.11989 D24 3.12405 -0.00027 0.00000 0.00001 0.00001 3.12406 D25 -1.22595 -0.00036 0.00000 -0.00008 -0.00008 -1.22604 D26 3.14120 0.00000 0.00000 0.00014 0.00014 3.14134 D27 -1.13771 0.00005 0.00000 0.00004 0.00004 -1.13767 D28 0.79547 -0.00003 0.00000 -0.00006 -0.00006 0.79542 D29 -0.00065 0.00000 0.00000 0.00095 0.00095 0.00031 D30 2.18952 0.00027 0.00000 0.00094 0.00094 2.19046 D31 -2.08546 0.00020 0.00000 0.00098 0.00098 -2.08448 D32 -2.19078 -0.00027 0.00000 0.00098 0.00098 -2.18981 D33 -0.00061 0.00000 0.00000 0.00096 0.00096 0.00035 D34 2.00759 -0.00007 0.00000 0.00100 0.00100 2.00859 D35 2.08418 -0.00020 0.00000 0.00095 0.00095 2.08514 D36 -2.00883 0.00007 0.00000 0.00094 0.00094 -2.00790 D37 -0.00063 0.00000 0.00000 0.00098 0.00098 0.00035 D38 -0.48103 0.00030 0.00000 -0.00067 -0.00067 -0.48169 D39 2.94803 0.00040 0.00000 -0.00081 -0.00081 2.94722 D40 1.20957 0.00098 0.00000 -0.00083 -0.00083 1.20874 D41 -2.66319 -0.00015 0.00000 -0.00063 -0.00063 -2.66382 D42 0.76587 -0.00005 0.00000 -0.00078 -0.00078 0.76509 D43 -0.97259 0.00052 0.00000 -0.00079 -0.00079 -0.97338 D44 1.62299 -0.00010 0.00000 -0.00068 -0.00068 1.62231 D45 -1.23114 0.00000 0.00000 -0.00082 -0.00082 -1.23196 D46 -2.96960 0.00057 0.00000 -0.00084 -0.00084 -2.97043 D47 0.50527 -0.00030 0.00000 -0.00007 -0.00007 0.50520 D48 -2.84213 0.00015 0.00000 -0.00019 -0.00019 -2.84232 D49 -2.94024 -0.00041 0.00000 0.00011 0.00011 -2.94013 D50 -0.00446 0.00003 0.00000 -0.00001 -0.00001 -0.00447 D51 -1.16879 -0.00099 0.00000 -0.00025 -0.00025 -1.16905 D52 1.76699 -0.00055 0.00000 -0.00037 -0.00037 1.76662 D53 -3.12451 0.00027 0.00000 0.00019 0.00019 -3.12432 D54 -1.12039 0.00033 0.00000 0.00025 0.00025 -1.12014 D55 1.22555 0.00036 0.00000 0.00023 0.00023 1.22578 D56 -0.99262 -0.00032 0.00000 0.00008 0.00008 -0.99254 D57 1.01149 -0.00026 0.00000 0.00014 0.00014 1.01163 D58 -2.92575 -0.00023 0.00000 0.00012 0.00012 -2.92563 D59 1.13740 -0.00005 0.00000 -0.00001 -0.00001 1.13739 D60 3.14152 0.00001 0.00000 0.00005 0.00005 3.14156 D61 -0.79573 0.00003 0.00000 0.00003 0.00003 -0.79570 D62 1.91580 -0.00083 0.00000 0.00059 0.00059 1.91640 D63 -0.05961 0.00016 0.00000 0.00036 0.00036 -0.05925 D64 -2.91562 0.00002 0.00000 0.00033 0.00033 -2.91529 D65 0.00028 -0.00001 0.00000 -0.00011 -0.00011 0.00017 D66 -1.88595 -0.00008 0.00000 0.00003 0.00003 -1.88592 D67 1.63412 -0.00029 0.00000 0.00019 0.00019 1.63431 D68 1.88639 0.00007 0.00000 -0.00008 -0.00008 1.88631 D69 0.00015 0.00000 0.00000 0.00007 0.00007 0.00022 D70 -2.76297 -0.00020 0.00000 0.00023 0.00023 -2.76274 D71 -1.63490 0.00028 0.00000 -0.00005 -0.00005 -1.63495 D72 2.76205 0.00021 0.00000 0.00010 0.00010 2.76215 D73 -0.00107 0.00000 0.00000 0.00026 0.00026 -0.00081 D74 2.11981 -0.00009 0.00000 -0.00052 -0.00052 2.11929 D75 -1.94358 -0.00006 0.00000 -0.00074 -0.00074 -1.94432 D76 0.09351 -0.00028 0.00000 -0.00062 -0.00062 0.09289 D77 -0.09343 0.00028 0.00000 0.00066 0.00066 -0.09276 D78 -2.11978 0.00010 0.00000 0.00061 0.00061 -2.11916 D79 1.94363 0.00006 0.00000 0.00084 0.00084 1.94447 D80 -1.91635 0.00083 0.00000 -0.00022 -0.00022 -1.91656 D81 0.05937 -0.00017 0.00000 -0.00047 -0.00047 0.05890 D82 2.91628 -0.00002 0.00000 -0.00054 -0.00054 2.91574 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001883 0.001800 NO RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-5.097581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C9H12O2|KK3015|22-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.645731011,-0.7164603334,1.4671394354|C,-1. 1531899035,-1.3114602137,0.354196086|C,-2.1798280414,-0.6280388175,-0. 5128340045|C,-2.0988486105,0.9108163336,-0.4678582132|C,-1.0093983401, 1.4311962111,0.4350699225|C,-0.5706347321,0.7221383484,1.5097638722|H, -0.1283105579,-1.2851458483,2.2346932001|H,-1.0583655558,-2.3863523257 ,0.2003410796|H,-2.1199085159,-0.9846102238,-1.558208352|H,-1.99803268 24,1.3193764853,-1.4908168614|H,-0.8027557851,2.4976040241,0.344681325 9|H,0.0002519208,1.1876665131,2.3082436601|C,0.6251865318,0.6961832498 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:42:10 2018.