Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2292. 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-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exerc ise 2_endo product_B3LYP_6-31G(d)_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.48607 1.19195 0. C -1.48631 -0.14941 -0.00007 C -1.60954 -0.781 -1.3709 C -1.60933 1.82377 -1.37073 C -0.45776 1.30076 -2.27231 C -0.4577 -0.25804 -2.27233 C -2.92573 -0.25177 -2.00635 C -2.92574 1.29477 -2.00613 H -3.04195 1.68707 -3.03014 H -3.78705 1.67732 -1.43031 H -3.04182 -0.64376 -3.03052 H -3.7872 -0.63448 -1.43081 H -1.40801 1.83077 0.86504 H -1.40841 -0.78834 0.86489 H -1.59273 -1.88708 -1.32533 H -1.59227 2.92981 -1.32495 O 0.83731 1.67337 -1.75325 O 0.83719 -0.63073 -1.75314 C 1.43992 0.52143 -1.13424 H -0.48071 1.75509 -3.28052 H -0.48065 -0.71232 -3.28054 H 2.503 0.52133 -1.40975 H 1.22098 0.52127 -0.05726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,4) 1.5144 estimate D2E/DX2 ! ! R3 R(1,13) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 estimate D2E/DX2 ! ! R5 R(2,14) 1.0782 estimate D2E/DX2 ! ! R6 R(3,6) 1.5533 estimate D2E/DX2 ! ! R7 R(3,7) 1.5544 estimate D2E/DX2 ! ! R8 R(3,15) 1.1071 estimate D2E/DX2 ! ! R9 R(4,5) 1.5532 estimate D2E/DX2 ! ! R10 R(4,8) 1.5545 estimate D2E/DX2 ! ! R11 R(4,16) 1.1071 estimate D2E/DX2 ! ! R12 R(5,6) 1.5588 estimate D2E/DX2 ! ! R13 R(5,17) 1.4441 estimate D2E/DX2 ! ! R14 R(5,20) 1.1061 estimate D2E/DX2 ! ! R15 R(6,18) 1.444 estimate D2E/DX2 ! ! R16 R(6,21) 1.1061 estimate D2E/DX2 ! ! R17 R(7,8) 1.5465 estimate D2E/DX2 ! ! R18 R(7,11) 1.1028 estimate D2E/DX2 ! ! R19 R(7,12) 1.1045 estimate D2E/DX2 ! ! R20 R(8,9) 1.1027 estimate D2E/DX2 ! ! R21 R(8,10) 1.1044 estimate D2E/DX2 ! ! R22 R(17,19) 1.4399 estimate D2E/DX2 ! ! R23 R(18,19) 1.4401 estimate D2E/DX2 ! ! R24 R(19,22) 1.0982 estimate D2E/DX2 ! ! R25 R(19,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6552 estimate D2E/DX2 ! ! A2 A(2,1,13) 126.3385 estimate D2E/DX2 ! ! A3 A(4,1,13) 119.0063 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A5 A(1,2,14) 126.338 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.0081 estimate D2E/DX2 ! ! A7 A(2,3,6) 108.9392 estimate D2E/DX2 ! ! A8 A(2,3,7) 107.275 estimate D2E/DX2 ! ! A9 A(2,3,15) 112.221 estimate D2E/DX2 ! ! A10 A(6,3,7) 106.0228 estimate D2E/DX2 ! ! A11 A(6,3,15) 110.4243 estimate D2E/DX2 ! ! A12 A(7,3,15) 111.7049 estimate D2E/DX2 ! ! A13 A(1,4,5) 108.9391 estimate D2E/DX2 ! ! A14 A(1,4,8) 107.273 estimate D2E/DX2 ! ! A15 A(1,4,16) 112.2181 estimate D2E/DX2 ! ! A16 A(5,4,8) 106.0216 estimate D2E/DX2 ! ! A17 A(5,4,16) 110.4246 estimate D2E/DX2 ! ! A18 A(8,4,16) 111.7109 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.6799 estimate D2E/DX2 ! ! A20 A(4,5,17) 111.677 estimate D2E/DX2 ! ! A21 A(4,5,20) 112.0489 estimate D2E/DX2 ! ! A22 A(6,5,17) 104.9511 estimate D2E/DX2 ! ! A23 A(6,5,20) 114.2514 estimate D2E/DX2 ! ! A24 A(17,5,20) 103.9009 estimate D2E/DX2 ! ! A25 A(3,6,5) 109.672 estimate D2E/DX2 ! ! A26 A(3,6,18) 111.6789 estimate D2E/DX2 ! ! A27 A(3,6,21) 112.0442 estimate D2E/DX2 ! ! A28 A(5,6,18) 104.9583 estimate D2E/DX2 ! ! A29 A(5,6,21) 114.2508 estimate D2E/DX2 ! ! A30 A(18,6,21) 103.9066 estimate D2E/DX2 ! ! A31 A(3,7,8) 109.9021 estimate D2E/DX2 ! ! A32 A(3,7,11) 110.3515 estimate D2E/DX2 ! ! A33 A(3,7,12) 109.235 estimate D2E/DX2 ! ! A34 A(8,7,11) 110.8299 estimate D2E/DX2 ! ! A35 A(8,7,12) 110.2695 estimate D2E/DX2 ! ! A36 A(11,7,12) 106.1819 estimate D2E/DX2 ! ! A37 A(4,8,7) 109.8987 estimate D2E/DX2 ! ! A38 A(4,8,9) 110.3495 estimate D2E/DX2 ! ! A39 A(4,8,10) 109.2344 estimate D2E/DX2 ! ! A40 A(7,8,9) 110.8317 estimate D2E/DX2 ! ! A41 A(7,8,10) 110.2708 estimate D2E/DX2 ! ! A42 A(9,8,10) 106.185 estimate D2E/DX2 ! ! A43 A(5,17,19) 108.8694 estimate D2E/DX2 ! ! A44 A(6,18,19) 108.8655 estimate D2E/DX2 ! ! A45 A(17,19,18) 106.2695 estimate D2E/DX2 ! ! A46 A(17,19,22) 107.2985 estimate D2E/DX2 ! ! A47 A(17,19,23) 109.7562 estimate D2E/DX2 ! ! A48 A(18,19,22) 107.2937 estimate D2E/DX2 ! ! A49 A(18,19,23) 109.7349 estimate D2E/DX2 ! ! A50 A(22,19,23) 116.0198 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0107 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9898 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -179.9834 estimate D2E/DX2 ! ! D4 D(13,1,2,14) -0.0042 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -56.6951 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 57.6527 estimate D2E/DX2 ! ! D7 D(2,1,4,16) -179.2901 estimate D2E/DX2 ! ! D8 D(13,1,4,5) 123.2994 estimate D2E/DX2 ! ! D9 D(13,1,4,8) -122.3527 estimate D2E/DX2 ! ! D10 D(13,1,4,16) 0.7045 estimate D2E/DX2 ! ! D11 D(1,2,3,6) 56.6842 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -57.6662 estimate D2E/DX2 ! ! D13 D(1,2,3,15) 179.2809 estimate D2E/DX2 ! ! D14 D(14,2,3,6) -123.2966 estimate D2E/DX2 ! ! D15 D(14,2,3,7) 122.353 estimate D2E/DX2 ! ! D16 D(14,2,3,15) -0.6999 estimate D2E/DX2 ! ! D17 D(2,3,6,5) -53.7746 estimate D2E/DX2 ! ! D18 D(2,3,6,18) 62.144 estimate D2E/DX2 ! ! D19 D(2,3,6,21) 178.2478 estimate D2E/DX2 ! ! D20 D(7,3,6,5) 61.3878 estimate D2E/DX2 ! ! D21 D(7,3,6,18) 177.3065 estimate D2E/DX2 ! ! D22 D(7,3,6,21) -66.5897 estimate D2E/DX2 ! ! D23 D(15,3,6,5) -177.4458 estimate D2E/DX2 ! ! D24 D(15,3,6,18) -61.5272 estimate D2E/DX2 ! ! D25 D(15,3,6,21) 54.5766 estimate D2E/DX2 ! ! D26 D(2,3,7,8) 54.7426 estimate D2E/DX2 ! ! D27 D(2,3,7,11) 177.2666 estimate D2E/DX2 ! ! D28 D(2,3,7,12) -66.3584 estimate D2E/DX2 ! ! D29 D(6,3,7,8) -61.5492 estimate D2E/DX2 ! ! D30 D(6,3,7,11) 60.9748 estimate D2E/DX2 ! ! D31 D(6,3,7,12) 177.3498 estimate D2E/DX2 ! ! D32 D(15,3,7,8) 178.1135 estimate D2E/DX2 ! ! D33 D(15,3,7,11) -59.3625 estimate D2E/DX2 ! ! D34 D(15,3,7,12) 57.0125 estimate D2E/DX2 ! ! D35 D(1,4,5,6) 53.7596 estimate D2E/DX2 ! ! D36 D(1,4,5,17) -62.1538 estimate D2E/DX2 ! ! D37 D(1,4,5,20) -178.2522 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -61.3998 estimate D2E/DX2 ! ! D39 D(8,4,5,17) -177.3132 estimate D2E/DX2 ! ! D40 D(8,4,5,20) 66.5884 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 177.4272 estimate D2E/DX2 ! ! D42 D(16,4,5,17) 61.5138 estimate D2E/DX2 ! ! D43 D(16,4,5,20) -54.5846 estimate D2E/DX2 ! ! D44 D(1,4,8,7) -54.7547 estimate D2E/DX2 ! ! D45 D(1,4,8,9) -177.2772 estimate D2E/DX2 ! ! D46 D(1,4,8,10) 66.3454 estimate D2E/DX2 ! ! D47 D(5,4,8,7) 61.5355 estimate D2E/DX2 ! ! D48 D(5,4,8,9) -60.9871 estimate D2E/DX2 ! ! D49 D(5,4,8,10) -177.3644 estimate D2E/DX2 ! ! D50 D(16,4,8,7) -178.1243 estimate D2E/DX2 ! ! D51 D(16,4,8,9) 59.3532 estimate D2E/DX2 ! ! D52 D(16,4,8,10) -57.0241 estimate D2E/DX2 ! ! D53 D(4,5,6,3) 0.0111 estimate D2E/DX2 ! ! D54 D(4,5,6,18) -120.0931 estimate D2E/DX2 ! ! D55 D(4,5,6,21) 126.7529 estimate D2E/DX2 ! ! D56 D(17,5,6,3) 120.113 estimate D2E/DX2 ! ! D57 D(17,5,6,18) 0.0088 estimate D2E/DX2 ! ! D58 D(17,5,6,21) -113.1452 estimate D2E/DX2 ! ! D59 D(20,5,6,3) -126.7439 estimate D2E/DX2 ! ! D60 D(20,5,6,18) 113.1518 estimate D2E/DX2 ! ! D61 D(20,5,6,21) -0.0021 estimate D2E/DX2 ! ! D62 D(4,5,17,19) 103.8622 estimate D2E/DX2 ! ! D63 D(6,5,17,19) -14.9037 estimate D2E/DX2 ! ! D64 D(20,5,17,19) -135.1719 estimate D2E/DX2 ! ! D65 D(3,6,18,19) -103.8749 estimate D2E/DX2 ! ! D66 D(5,6,18,19) 14.887 estimate D2E/DX2 ! ! D67 D(21,6,18,19) 135.1603 estimate D2E/DX2 ! ! D68 D(3,7,8,4) 0.0108 estimate D2E/DX2 ! ! D69 D(3,7,8,9) 122.2477 estimate D2E/DX2 ! ! D70 D(3,7,8,10) -120.4647 estimate D2E/DX2 ! ! D71 D(11,7,8,4) -122.2298 estimate D2E/DX2 ! ! D72 D(11,7,8,9) 0.0071 estimate D2E/DX2 ! ! D73 D(11,7,8,10) 117.2947 estimate D2E/DX2 ! ! D74 D(12,7,8,4) 120.4884 estimate D2E/DX2 ! ! D75 D(12,7,8,9) -117.2747 estimate D2E/DX2 ! ! D76 D(12,7,8,10) 0.0128 estimate D2E/DX2 ! ! D77 D(5,17,19,18) 24.4571 estimate D2E/DX2 ! ! D78 D(5,17,19,22) 138.991 estimate D2E/DX2 ! ! D79 D(5,17,19,23) -94.1351 estimate D2E/DX2 ! ! D80 D(6,18,19,17) -24.4503 estimate D2E/DX2 ! ! D81 D(6,18,19,22) -138.9875 estimate D2E/DX2 ! ! D82 D(6,18,19,23) 94.156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486068 1.191950 0.000000 2 6 0 -1.486307 -0.149408 -0.000073 3 6 0 -1.609541 -0.781003 -1.370898 4 6 0 -1.609333 1.823772 -1.370729 5 6 0 -0.457759 1.300759 -2.272307 6 6 0 -0.457702 -0.258042 -2.272334 7 6 0 -2.925731 -0.251770 -2.006345 8 6 0 -2.925738 1.294766 -2.006126 9 1 0 -3.041949 1.687068 -3.030142 10 1 0 -3.787048 1.677319 -1.430310 11 1 0 -3.041816 -0.643760 -3.030523 12 1 0 -3.787200 -0.634482 -1.430808 13 1 0 -1.408008 1.830772 0.865039 14 1 0 -1.408411 -0.788336 0.864887 15 1 0 -1.592725 -1.887083 -1.325333 16 1 0 -1.592271 2.929813 -1.324952 17 8 0 0.837308 1.673370 -1.753251 18 8 0 0.837195 -0.630731 -1.753140 19 6 0 1.439918 0.521425 -1.134243 20 1 0 -0.480705 1.755091 -3.280516 21 1 0 -0.480652 -0.712319 -3.280539 22 1 0 2.503000 0.521328 -1.409746 23 1 0 1.220981 0.521274 -0.057264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341358 0.000000 3 C 2.405650 1.514351 0.000000 4 C 1.514362 2.405675 2.604775 0.000000 5 C 2.496525 2.885124 2.544184 1.553225 0.000000 6 C 2.885050 2.496598 1.553322 2.544228 1.558801 7 C 2.860485 2.471345 1.554425 2.538658 2.927792 8 C 2.471389 2.860393 2.538643 1.554509 2.482299 9 H 3.442044 3.869623 3.300948 2.196526 2.720586 10 H 2.752431 3.267402 3.284572 2.183447 3.454696 11 H 3.869658 3.442037 2.196498 3.300854 3.321656 12 H 3.267763 2.752528 2.183405 3.284772 3.941885 13 H 1.078183 2.162328 3.444038 2.244825 3.320667 14 H 2.162312 1.078171 2.244826 3.444047 3.887164 15 H 3.353853 2.187956 1.107146 3.711170 3.513865 16 H 2.187909 3.353824 3.711141 1.107119 2.199640 17 O 2.950209 3.434434 3.486719 2.480926 1.444111 18 O 3.434125 2.950183 2.480969 3.486592 2.382665 19 C 3.208973 3.209229 3.324383 3.324149 2.346003 20 H 3.477020 3.924240 3.369374 2.219415 1.106087 21 H 3.924161 3.477020 2.219423 3.369429 2.251564 22 H 4.283664 4.283881 4.313997 4.313834 3.180820 23 H 2.789480 2.789712 3.381333 3.381179 2.886552 6 7 8 9 10 6 C 0.000000 7 C 2.482329 0.000000 8 C 2.928017 1.546536 0.000000 9 H 3.322056 2.195623 1.102731 0.000000 10 H 3.941976 2.189764 1.104430 1.764860 0.000000 11 H 2.720528 1.102757 2.195620 2.330828 2.916069 12 H 3.454769 1.104464 2.189773 2.915967 2.311801 13 H 3.887073 3.858149 3.291564 4.226446 3.309382 14 H 3.320725 3.291525 3.858019 4.895643 4.123748 15 H 2.199742 2.216964 3.516328 4.216774 4.187008 16 H 3.513858 3.516373 2.217095 2.560011 2.529207 17 O 2.382614 4.234464 3.790488 4.084027 4.635620 18 O 1.444028 3.790427 4.234525 4.695816 5.178314 19 C 2.346014 4.518549 4.518538 5.004027 5.361429 20 H 2.251592 3.410155 2.795381 2.574351 3.789619 21 H 1.106061 2.795369 3.410420 3.518522 4.479506 22 H 3.180760 5.515862 5.515893 5.893309 6.395424 23 H 2.886494 4.646691 4.646680 5.326317 5.319967 11 12 13 14 15 11 H 0.000000 12 H 1.764872 0.000000 13 H 4.895717 4.124190 0.000000 14 H 4.226480 3.309460 2.619108 0.000000 15 H 2.559959 2.529003 4.319062 2.457291 0.000000 16 H 4.216702 4.187257 2.457215 4.319008 4.816896 17 O 4.695542 5.178438 3.452776 4.237676 4.331859 18 O 4.083945 4.635617 4.237310 3.452774 2.768745 19 C 5.003946 5.361607 3.717822 3.718195 3.877415 20 H 3.517993 4.479329 4.248676 4.951164 4.280743 21 H 2.574251 3.789568 4.951072 4.248655 2.537638 22 H 5.893160 6.395542 4.710125 4.710447 4.752108 23 H 5.326257 5.320176 3.078475 3.078822 3.914732 16 17 18 19 20 16 H 0.000000 17 O 2.768563 0.000000 18 O 4.331642 2.304101 0.000000 19 C 3.876967 1.439891 1.440060 0.000000 20 H 2.537672 2.019003 3.124401 3.133243 0.000000 21 H 4.280788 3.124282 2.018991 3.133257 2.467410 22 H 4.751761 2.054197 2.054280 1.098201 3.731548 23 H 3.914394 2.085882 2.085762 1.099007 3.848038 21 22 23 21 H 0.000000 22 H 3.731478 0.000000 23 H 3.847962 1.863540 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 0.600576 -0.670578 1.469752 2 6 0 0.600815 0.670780 1.469679 3 6 0 0.724049 1.302375 0.098854 4 6 0 0.723841 -1.302400 0.099023 5 6 0 -0.427733 -0.779387 -0.802555 6 6 0 -0.427790 0.779414 -0.802582 7 6 0 2.040239 0.773142 -0.536593 8 6 0 2.040246 -0.773394 -0.536374 9 1 0 2.156457 -1.165696 -1.560390 10 1 0 2.901556 -1.155947 0.039442 11 1 0 2.156324 1.165132 -1.560771 12 1 0 2.901708 1.155854 0.038944 13 1 0 0.522516 -1.309400 2.334791 14 1 0 0.522919 1.309708 2.334639 15 1 0 0.707233 2.408455 0.144419 16 1 0 0.706779 -2.408441 0.144800 17 8 0 -1.722800 -1.151998 -0.283499 18 8 0 -1.722687 1.152103 -0.283388 19 6 0 -2.325410 -0.000053 0.335509 20 1 0 -0.404787 -1.233719 -1.810764 21 1 0 -0.404840 1.233691 -1.810787 22 1 0 -3.388492 0.000044 0.060006 23 1 0 -2.106473 0.000098 1.412488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269293 1.1690091 1.0615862 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4000750318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580890927 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14339 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06222 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49655 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46111 -0.43033 -0.42450 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37524 -0.34913 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30441 -0.26336 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09037 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13806 0.13864 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16432 0.18110 0.18348 0.19330 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22032 0.22513 0.23269 0.23915 Alpha virt. eigenvalues -- 0.25361 0.28704 0.30580 0.34319 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50694 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53516 0.56053 0.56512 0.58067 0.59859 Alpha virt. eigenvalues -- 0.60460 0.61550 0.63635 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68562 0.68664 0.70674 0.73100 0.74874 Alpha virt. eigenvalues -- 0.79250 0.80414 0.81912 0.82141 0.84076 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85276 0.85969 0.86770 Alpha virt. eigenvalues -- 0.88537 0.89104 0.90076 0.91516 0.93342 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97229 0.98342 1.01660 Alpha virt. eigenvalues -- 1.06266 1.10890 1.11576 1.14436 1.17303 Alpha virt. eigenvalues -- 1.19063 1.21365 1.26271 1.28296 1.30352 Alpha virt. eigenvalues -- 1.39417 1.39421 1.47798 1.48992 1.50924 Alpha virt. eigenvalues -- 1.58536 1.62198 1.64342 1.68471 1.70450 Alpha virt. eigenvalues -- 1.70815 1.71069 1.74899 1.75296 1.76028 Alpha virt. eigenvalues -- 1.80415 1.82724 1.83032 1.86332 1.86745 Alpha virt. eigenvalues -- 1.92176 1.95436 1.96246 1.96576 1.98461 Alpha virt. eigenvalues -- 2.02644 2.03326 2.05961 2.06123 2.10109 Alpha virt. eigenvalues -- 2.10347 2.13522 2.20951 2.21996 2.22741 Alpha virt. eigenvalues -- 2.24042 2.27071 2.29014 2.30059 2.36056 Alpha virt. eigenvalues -- 2.39372 2.40472 2.43591 2.43883 2.46796 Alpha virt. eigenvalues -- 2.47785 2.54225 2.59412 2.61431 2.65746 Alpha virt. eigenvalues -- 2.66302 2.69370 2.69577 2.70085 2.74810 Alpha virt. eigenvalues -- 2.77570 2.84215 2.86885 2.89208 2.92715 Alpha virt. eigenvalues -- 2.97419 3.13473 4.00054 4.17359 4.18047 Alpha virt. eigenvalues -- 4.26865 4.30015 4.42955 4.43202 4.56435 Alpha virt. eigenvalues -- 4.56630 4.71905 4.98234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947643 0.660062 -0.042514 0.358615 -0.026556 -0.027347 2 C 0.660062 4.947616 0.358589 -0.042522 -0.027357 -0.026552 3 C -0.042514 0.358589 5.078339 0.006079 -0.047076 0.340596 4 C 0.358615 -0.042522 0.006079 5.078229 0.340600 -0.047083 5 C -0.026556 -0.027357 -0.047076 0.340600 4.900803 0.324433 6 C -0.027347 -0.026552 0.340596 -0.047083 0.324433 4.900683 7 C -0.031497 -0.031777 0.324296 -0.043290 -0.015261 -0.036224 8 C -0.031786 -0.031487 -0.043308 0.324322 -0.036225 -0.015256 9 H 0.005333 0.000990 0.001164 -0.035460 -0.004650 0.001407 10 H -0.004827 0.002186 0.001583 -0.025622 0.003856 0.000212 11 H 0.000990 0.005333 -0.035467 0.001161 0.001408 -0.004651 12 H 0.002185 -0.004831 -0.025619 0.001585 0.000212 0.003856 13 H 0.369107 -0.046768 0.005174 -0.044147 0.002319 0.000099 14 H -0.046769 0.369107 -0.044145 0.005174 0.000099 0.002318 15 H 0.005950 -0.036212 0.369025 0.000118 0.005010 -0.035643 16 H -0.036216 0.005950 0.000119 0.369028 -0.035650 0.005010 17 O 0.005841 -0.001081 0.000028 -0.050806 0.239138 -0.036120 18 O -0.001083 0.005849 -0.050817 0.000025 -0.036119 0.239163 19 C -0.000451 -0.000453 -0.000440 -0.000444 -0.054755 -0.054743 20 H 0.005470 0.000678 0.002811 -0.057020 0.365943 -0.032251 21 H 0.000678 0.005471 -0.057034 0.002812 -0.032259 0.365948 22 H 0.000436 0.000436 -0.000392 -0.000392 0.003505 0.003501 23 H 0.001992 0.001985 0.002880 0.002879 0.000767 0.000769 7 8 9 10 11 12 1 C -0.031497 -0.031786 0.005333 -0.004827 0.000990 0.002185 2 C -0.031777 -0.031487 0.000990 0.002186 0.005333 -0.004831 3 C 0.324296 -0.043308 0.001164 0.001583 -0.035467 -0.025619 4 C -0.043290 0.324322 -0.035460 -0.025622 0.001161 0.001585 5 C -0.015261 -0.036225 -0.004650 0.003856 0.001408 0.000212 6 C -0.036224 -0.015256 0.001407 0.000212 -0.004651 0.003856 7 C 5.119591 0.350663 -0.033263 -0.031499 0.360639 0.365774 8 C 0.350663 5.119562 0.360638 0.365777 -0.033264 -0.031500 9 H -0.033263 0.360638 0.608057 -0.037335 -0.008948 0.004490 10 H -0.031499 0.365777 -0.037335 0.590318 0.004491 -0.010913 11 H 0.360639 -0.033264 -0.008948 0.004491 0.608073 -0.037338 12 H 0.365774 -0.031500 0.004490 -0.010913 -0.037338 0.590340 13 H -0.000074 0.003128 -0.000189 0.000596 0.000019 -0.000019 14 H 0.003130 -0.000074 0.000019 -0.000019 -0.000189 0.000596 15 H -0.035485 0.005143 -0.000145 -0.000131 -0.001911 -0.002449 16 H 0.005142 -0.035473 -0.001911 -0.002446 -0.000145 -0.000131 17 O 0.000216 0.002984 0.000057 -0.000063 0.000001 0.000001 18 O 0.002984 0.000216 0.000001 0.000001 0.000057 -0.000063 19 C -0.000067 -0.000067 -0.000004 0.000002 -0.000004 0.000002 20 H 0.000281 0.000324 0.005101 -0.000217 -0.000351 0.000020 21 H 0.000327 0.000281 -0.000350 0.000020 0.005103 -0.000217 22 H 0.000013 0.000013 0.000000 0.000000 0.000000 0.000000 23 H -0.000109 -0.000109 -0.000003 0.000002 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.369107 -0.046769 0.005950 -0.036216 0.005841 -0.001083 2 C -0.046768 0.369107 -0.036212 0.005950 -0.001081 0.005849 3 C 0.005174 -0.044145 0.369025 0.000119 0.000028 -0.050817 4 C -0.044147 0.005174 0.000118 0.369028 -0.050806 0.000025 5 C 0.002319 0.000099 0.005010 -0.035650 0.239138 -0.036119 6 C 0.000099 0.002318 -0.035643 0.005010 -0.036120 0.239163 7 C -0.000074 0.003130 -0.035485 0.005142 0.000216 0.002984 8 C 0.003128 -0.000074 0.005143 -0.035473 0.002984 0.000216 9 H -0.000189 0.000019 -0.000145 -0.001911 0.000057 0.000001 10 H 0.000596 -0.000019 -0.000131 -0.002446 -0.000063 0.000001 11 H 0.000019 -0.000189 -0.001911 -0.000145 0.000001 0.000057 12 H -0.000019 0.000596 -0.002449 -0.000131 0.000001 -0.000063 13 H 0.589133 -0.006060 -0.000128 -0.005898 0.000197 -0.000030 14 H -0.006060 0.589130 -0.005898 -0.000128 -0.000030 0.000197 15 H -0.000128 -0.005898 0.605013 0.000002 -0.000059 0.000563 16 H -0.005898 -0.000128 0.000002 0.604994 0.000564 -0.000059 17 O 0.000197 -0.000030 -0.000059 0.000564 8.276274 -0.048566 18 O -0.000030 0.000197 0.000563 -0.000059 -0.048566 8.276386 19 C -0.000157 -0.000157 -0.000357 -0.000357 0.254636 0.254558 20 H -0.000168 0.000017 -0.000145 -0.003871 -0.042965 0.002222 21 H 0.000017 -0.000168 -0.003871 -0.000145 0.002221 -0.042971 22 H -0.000003 -0.000003 -0.000002 -0.000002 -0.033374 -0.033362 23 H 0.000419 0.000418 0.000105 0.000106 -0.049091 -0.049106 19 20 21 22 23 1 C -0.000451 0.005470 0.000678 0.000436 0.001992 2 C -0.000453 0.000678 0.005471 0.000436 0.001985 3 C -0.000440 0.002811 -0.057034 -0.000392 0.002880 4 C -0.000444 -0.057020 0.002812 -0.000392 0.002879 5 C -0.054755 0.365943 -0.032259 0.003505 0.000767 6 C -0.054743 -0.032251 0.365948 0.003501 0.000769 7 C -0.000067 0.000281 0.000327 0.000013 -0.000109 8 C -0.000067 0.000324 0.000281 0.000013 -0.000109 9 H -0.000004 0.005101 -0.000350 0.000000 -0.000003 10 H 0.000002 -0.000217 0.000020 0.000000 0.000002 11 H -0.000004 -0.000351 0.005103 0.000000 -0.000003 12 H 0.000002 0.000020 -0.000217 0.000000 0.000002 13 H -0.000157 -0.000168 0.000017 -0.000003 0.000419 14 H -0.000157 0.000017 -0.000168 -0.000003 0.000418 15 H -0.000357 -0.000145 -0.003871 -0.000002 0.000105 16 H -0.000357 -0.003871 -0.000145 -0.000002 0.000106 17 O 0.254636 -0.042965 0.002221 -0.033374 -0.049091 18 O 0.254558 0.002222 -0.042971 -0.033362 -0.049106 19 C 4.665036 0.006335 0.006335 0.363689 0.353325 20 H 0.006335 0.615742 -0.004909 0.000138 -0.000474 21 H 0.006335 -0.004909 0.615776 0.000138 -0.000474 22 H 0.363689 0.000138 0.000138 0.608174 -0.058036 23 H 0.353325 -0.000474 -0.000474 -0.058036 0.656780 Mulliken charges: 1 1 C -0.115253 2 C -0.115212 3 C -0.143870 4 C -0.143845 5 C 0.127816 6 C 0.127877 7 C -0.274508 8 C -0.274501 9 H 0.135003 10 H 0.144029 11 H 0.134997 12 H 0.144019 13 H 0.133433 14 H 0.133436 15 H 0.131509 16 H 0.131520 17 O -0.520002 18 O -0.520048 19 C 0.208538 20 H 0.137288 21 H 0.137271 22 H 0.145525 23 H 0.134977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018180 2 C 0.018224 3 C -0.012361 4 C -0.012324 5 C 0.265105 6 C 0.265148 7 C 0.004507 8 C 0.004531 17 O -0.520002 18 O -0.520048 19 C 0.489040 Electronic spatial extent (au): = 1341.5454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7073 Y= -0.0006 Z= 0.1982 Tot= 1.7188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1538 YY= -66.7133 ZZ= -61.9963 XY= 0.0008 XZ= -2.0746 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1993 YY= -1.7588 ZZ= 2.9582 XY= 0.0008 XZ= -2.0746 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7884 YYY= -0.0014 ZZZ= -1.9865 XYY= 6.9867 XXY= 0.0003 XXZ= 3.6094 XZZ= -5.4070 YZZ= -0.0004 YYZ= 1.8676 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7749 YYYY= -449.8732 ZZZZ= -349.8792 XXXY= -0.0010 XXXZ= -5.3663 YYYX= 0.0042 YYYZ= 0.0006 ZZZX= 2.1448 ZZZY= 0.0022 XXYY= -251.4144 XXZZ= -221.3283 YYZZ= -127.8378 XXYZ= 0.0005 YYXZ= 1.2544 ZZXY= -0.0001 N-N= 6.734000750318D+02 E-N=-2.512018687014D+03 KE= 4.958019913846D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452731 -0.003001207 -0.006776570 2 6 0.000481994 0.003008859 -0.006785635 3 6 -0.001102674 -0.001561116 -0.004354937 4 6 -0.001136508 0.001531573 -0.004343163 5 6 0.013485767 0.006275326 0.003700743 6 6 0.013410393 -0.006276949 0.003728052 7 6 -0.008743834 -0.008359835 -0.000713036 8 6 -0.008690560 0.008365256 -0.000692376 9 1 0.001652856 -0.000836979 0.002897880 10 1 0.005068136 -0.001273147 -0.003086572 11 1 0.001657647 0.000839531 0.002911912 12 1 0.005082286 0.001281665 -0.003094488 13 1 0.000520208 -0.000148744 0.007338291 14 1 0.000521298 0.000141631 0.007344416 15 1 0.000217672 0.008757976 -0.001306985 16 1 0.000207734 -0.008742873 -0.001315225 17 8 0.002052890 -0.012020161 0.005419268 18 8 0.002085628 0.012061756 0.005427587 19 6 -0.020117859 -0.000059452 -0.023242216 20 1 -0.006640746 -0.005514172 0.005118126 21 1 -0.006638104 0.005509001 0.005100531 22 1 -0.001528301 0.000003617 0.008210484 23 1 0.007701346 0.000018444 -0.001486087 ------------------------------------------------------------------- Cartesian Forces: Max 0.023242216 RMS 0.006498465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014043654 RMS 0.002962669 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 --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10153 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20525 0.23534 0.24176 Eigenvalues --- 0.25531 0.25751 0.27097 0.27428 0.28074 Eigenvalues --- 0.30087 0.32904 0.32907 0.33018 0.33021 Eigenvalues --- 0.33193 0.33197 0.33379 0.33382 0.33792 Eigenvalues --- 0.33882 0.35835 0.36037 0.36215 0.36216 Eigenvalues --- 0.38998 0.39092 0.50959 RFO step: Lambda=-7.60289121D-03 EMin= 3.63901533D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03194854 RMS(Int)= 0.00079571 Iteration 2 RMS(Cart)= 0.00076709 RMS(Int)= 0.00031431 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53480 -0.00473 0.00000 -0.01002 -0.01035 2.52445 R2 2.86173 -0.00007 0.00000 -0.00161 -0.00174 2.85998 R3 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R4 2.86171 -0.00007 0.00000 -0.00160 -0.00174 2.85997 R5 2.03745 0.00585 0.00000 0.01581 0.01581 2.05326 R6 2.93535 -0.00285 0.00000 -0.01028 -0.01017 2.92519 R7 2.93744 0.00092 0.00000 0.00474 0.00473 2.94217 R8 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R9 2.93517 -0.00282 0.00000 -0.01017 -0.01005 2.92512 R10 2.93760 0.00090 0.00000 0.00461 0.00461 2.94220 R11 2.09215 -0.00879 0.00000 -0.02610 -0.02610 2.06606 R12 2.94571 -0.00412 0.00000 -0.01645 -0.01627 2.92943 R13 2.72897 -0.00610 0.00000 -0.01552 -0.01556 2.71341 R14 2.09020 -0.00679 0.00000 -0.02011 -0.02011 2.07009 R15 2.72882 -0.00608 0.00000 -0.01546 -0.01551 2.71331 R16 2.09015 -0.00677 0.00000 -0.02005 -0.02005 2.07010 R17 2.92253 0.00291 0.00000 0.01424 0.01422 2.93675 R18 2.08391 -0.00318 0.00000 -0.00931 -0.00931 2.07460 R19 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R20 2.08386 -0.00316 0.00000 -0.00926 -0.00926 2.07460 R21 2.08707 -0.00600 0.00000 -0.01768 -0.01768 2.06939 R22 2.72100 -0.01401 0.00000 -0.03410 -0.03396 2.68704 R23 2.72132 -0.01404 0.00000 -0.03421 -0.03406 2.68725 R24 2.07530 -0.00354 0.00000 -0.01022 -0.01022 2.06508 R25 2.07682 -0.00299 0.00000 -0.00865 -0.00865 2.06817 A1 2.00111 -0.00010 0.00000 -0.00595 -0.00592 1.99519 A2 2.20502 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A3 2.07705 0.00461 0.00000 0.03019 0.03018 2.10723 A4 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A5 2.20501 -0.00451 0.00000 -0.02424 -0.02426 2.18076 A6 2.07708 0.00461 0.00000 0.03018 0.03016 2.10725 A7 1.90135 -0.00119 0.00000 0.00090 0.00097 1.90232 A8 1.87230 0.00145 0.00000 0.01383 0.01384 1.88614 A9 1.95863 0.00057 0.00000 0.00287 0.00278 1.96140 A10 1.85045 0.00146 0.00000 0.00681 0.00670 1.85714 A11 1.92727 -0.00052 0.00000 -0.01254 -0.01261 1.91466 A12 1.94962 -0.00169 0.00000 -0.01081 -0.01078 1.93884 A13 1.90135 -0.00119 0.00000 0.00095 0.00102 1.90236 A14 1.87227 0.00145 0.00000 0.01381 0.01381 1.88608 A15 1.95858 0.00058 0.00000 0.00292 0.00282 1.96140 A16 1.85043 0.00146 0.00000 0.00683 0.00672 1.85714 A17 1.92727 -0.00051 0.00000 -0.01253 -0.01260 1.91467 A18 1.94972 -0.00170 0.00000 -0.01090 -0.01088 1.93885 A19 1.91427 0.00012 0.00000 -0.00347 -0.00358 1.91070 A20 1.94913 0.00292 0.00000 0.03665 0.03655 1.98568 A21 1.95562 -0.00292 0.00000 -0.03971 -0.04116 1.91447 A22 1.83174 -0.00145 0.00000 0.00250 0.00226 1.83400 A23 1.99406 -0.00023 0.00000 -0.02962 -0.03094 1.96313 A24 1.81341 0.00193 0.00000 0.04128 0.04206 1.85548 A25 1.91414 0.00014 0.00000 -0.00340 -0.00351 1.91063 A26 1.94917 0.00291 0.00000 0.03660 0.03650 1.98567 A27 1.95554 -0.00292 0.00000 -0.03968 -0.04112 1.91442 A28 1.83187 -0.00146 0.00000 0.00243 0.00219 1.83405 A29 1.99405 -0.00024 0.00000 -0.02963 -0.03094 1.96311 A30 1.81351 0.00194 0.00000 0.04127 0.04205 1.85557 A31 1.91815 -0.00160 0.00000 -0.01082 -0.01083 1.90732 A32 1.92600 -0.00036 0.00000 -0.01052 -0.01057 1.91543 A33 1.90651 0.00021 0.00000 0.00170 0.00175 1.90826 A34 1.93435 0.00067 0.00000 0.00213 0.00201 1.93636 A35 1.92457 0.00121 0.00000 0.01303 0.01298 1.93754 A36 1.85322 -0.00006 0.00000 0.00515 0.00511 1.85833 A37 1.91809 -0.00159 0.00000 -0.01080 -0.01081 1.90728 A38 1.92596 -0.00036 0.00000 -0.01048 -0.01052 1.91544 A39 1.90650 0.00021 0.00000 0.00166 0.00171 1.90821 A40 1.93438 0.00067 0.00000 0.00213 0.00201 1.93639 A41 1.92459 0.00121 0.00000 0.01302 0.01296 1.93755 A42 1.85328 -0.00006 0.00000 0.00513 0.00509 1.85837 A43 1.90013 -0.00075 0.00000 -0.01070 -0.01047 1.88966 A44 1.90006 -0.00074 0.00000 -0.01065 -0.01042 1.88964 A45 1.85475 0.00460 0.00000 0.02647 0.02615 1.88090 A46 1.87271 0.00102 0.00000 0.01706 0.01639 1.88910 A47 1.91561 0.00084 0.00000 0.00885 0.00857 1.92418 A48 1.87263 0.00102 0.00000 0.01712 0.01645 1.88908 A49 1.91524 0.00087 0.00000 0.00911 0.00883 1.92406 A50 2.02493 -0.00733 0.00000 -0.07046 -0.07044 1.95448 D1 0.00019 0.00000 0.00000 -0.00020 -0.00020 -0.00001 D2 3.14142 -0.00007 0.00000 0.00236 0.00228 -3.13949 D3 -3.14130 0.00006 0.00000 -0.00250 -0.00241 3.13947 D4 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00002 D5 -0.98952 -0.00082 0.00000 -0.00789 -0.00792 -0.99743 D6 1.00623 0.00105 0.00000 0.00770 0.00775 1.01398 D7 -3.12920 0.00029 0.00000 0.00541 0.00548 -3.12372 D8 2.15198 -0.00088 0.00000 -0.00577 -0.00581 2.14618 D9 -2.13546 0.00098 0.00000 0.00981 0.00986 -2.12560 D10 0.01230 0.00022 0.00000 0.00752 0.00759 0.01989 D11 0.98933 0.00083 0.00000 0.00815 0.00818 0.99750 D12 -1.00647 -0.00104 0.00000 -0.00741 -0.00745 -1.01392 D13 3.12904 -0.00028 0.00000 -0.00522 -0.00530 3.12374 D14 -2.15193 0.00088 0.00000 0.00580 0.00583 -2.14610 D15 2.13546 -0.00098 0.00000 -0.00975 -0.00980 2.12566 D16 -0.01222 -0.00023 0.00000 -0.00757 -0.00764 -0.01986 D17 -0.93854 -0.00086 0.00000 -0.00921 -0.00917 -0.94771 D18 1.08462 -0.00085 0.00000 0.01331 0.01344 1.09806 D19 3.11101 0.00159 0.00000 0.06329 0.06265 -3.10953 D20 1.07142 0.00100 0.00000 0.01077 0.01092 1.08234 D21 3.09458 0.00102 0.00000 0.03328 0.03352 3.12811 D22 -1.16221 0.00346 0.00000 0.08327 0.08273 -1.07948 D23 -3.09701 -0.00044 0.00000 -0.00514 -0.00503 -3.10204 D24 -1.07385 -0.00042 0.00000 0.01737 0.01758 -1.05627 D25 0.95254 0.00202 0.00000 0.06736 0.06678 1.01933 D26 0.95544 0.00018 0.00000 0.00511 0.00516 0.96060 D27 3.09389 -0.00029 0.00000 -0.00647 -0.00630 3.08759 D28 -1.15817 -0.00044 0.00000 -0.00527 -0.00515 -1.16332 D29 -1.07424 0.00015 0.00000 -0.00581 -0.00603 -1.08027 D30 1.06421 -0.00032 0.00000 -0.01739 -0.01749 1.04672 D31 3.09534 -0.00048 0.00000 -0.01619 -0.01634 3.07900 D32 3.10867 0.00081 0.00000 0.01127 0.01114 3.11981 D33 -1.03607 0.00034 0.00000 -0.00032 -0.00032 -1.03639 D34 0.99506 0.00019 0.00000 0.00088 0.00083 0.99589 D35 0.93828 0.00087 0.00000 0.00927 0.00923 0.94751 D36 -1.08479 0.00085 0.00000 -0.01332 -0.01345 -1.09824 D37 -3.11109 -0.00159 0.00000 -0.06333 -0.06268 3.10942 D38 -1.07163 -0.00100 0.00000 -0.01071 -0.01086 -1.08249 D39 -3.09470 -0.00102 0.00000 -0.03330 -0.03354 -3.12824 D40 1.16219 -0.00346 0.00000 -0.08331 -0.08277 1.07942 D41 3.09669 0.00044 0.00000 0.00530 0.00519 3.10188 D42 1.07362 0.00043 0.00000 -0.01729 -0.01750 1.05612 D43 -0.95268 -0.00201 0.00000 -0.06730 -0.06672 -1.01940 D44 -0.95565 -0.00018 0.00000 -0.00507 -0.00512 -0.96077 D45 -3.09407 0.00029 0.00000 0.00647 0.00629 -3.08778 D46 1.15795 0.00045 0.00000 0.00528 0.00516 1.16310 D47 1.07400 -0.00014 0.00000 0.00589 0.00612 1.08012 D48 -1.06443 0.00032 0.00000 0.01744 0.01753 -1.04689 D49 -3.09559 0.00048 0.00000 0.01625 0.01640 -3.07919 D50 -3.10885 -0.00081 0.00000 -0.01121 -0.01108 -3.11994 D51 1.03591 -0.00034 0.00000 0.00033 0.00033 1.03624 D52 -0.99526 -0.00019 0.00000 -0.00085 -0.00080 -0.99606 D53 0.00019 0.00000 0.00000 -0.00008 -0.00007 0.00012 D54 -2.09602 -0.00268 0.00000 -0.04292 -0.04279 -2.13881 D55 2.21226 -0.00401 0.00000 -0.07954 -0.07919 2.13307 D56 2.09637 0.00268 0.00000 0.04283 0.04270 2.13907 D57 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D58 -1.97476 -0.00133 0.00000 -0.03663 -0.03641 -2.01117 D59 -2.21210 0.00401 0.00000 0.07951 0.07916 -2.13294 D60 1.97487 0.00133 0.00000 0.03666 0.03644 2.01131 D61 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D62 1.81274 0.00154 0.00000 0.03127 0.03138 1.84412 D63 -0.26012 0.00074 0.00000 0.01476 0.01449 -0.24563 D64 -2.35920 0.00077 0.00000 0.02827 0.02903 -2.33017 D65 -1.81296 -0.00155 0.00000 -0.03125 -0.03136 -1.84432 D66 0.25983 -0.00074 0.00000 -0.01471 -0.01444 0.24538 D67 2.35899 -0.00077 0.00000 -0.02826 -0.02902 2.32997 D68 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D69 2.13362 -0.00109 0.00000 -0.01919 -0.01917 2.11445 D70 -2.10251 -0.00001 0.00000 -0.00350 -0.00344 -2.10595 D71 -2.13331 0.00109 0.00000 0.01912 0.01910 -2.11421 D72 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D73 2.04718 0.00109 0.00000 0.01569 0.01574 2.06291 D74 2.10292 0.00001 0.00000 0.00340 0.00334 2.10626 D75 -2.04683 -0.00109 0.00000 -0.01571 -0.01576 -2.06259 D76 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00020 D77 0.42686 0.00030 0.00000 -0.01748 -0.01732 0.40954 D78 2.42585 0.00413 0.00000 0.02262 0.02302 2.44887 D79 -1.64297 -0.00379 0.00000 -0.04799 -0.04816 -1.69112 D80 -0.42674 -0.00030 0.00000 0.01745 0.01729 -0.40944 D81 -2.42579 -0.00413 0.00000 -0.02260 -0.02300 -2.44879 D82 1.64333 0.00377 0.00000 0.04779 0.04796 1.69129 Item Value Threshold Converged? Maximum Force 0.014044 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.177636 0.001800 NO RMS Displacement 0.031988 0.001200 NO Predicted change in Energy=-4.140811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507521 1.189203 0.015723 2 6 0 -1.507602 -0.146677 0.015629 3 6 0 -1.615047 -0.769741 -1.359405 4 6 0 -1.614878 1.812492 -1.359225 5 6 0 -0.450314 1.296451 -2.238719 6 6 0 -0.450321 -0.253739 -2.238768 7 6 0 -2.927074 -0.255518 -2.021359 8 6 0 -2.927039 1.298541 -2.021168 9 1 0 -3.005240 1.691149 -3.043406 10 1 0 -3.788573 1.691173 -1.470903 11 1 0 -3.005167 -0.647840 -3.043719 12 1 0 -3.788740 -0.648240 -1.471356 13 1 0 -1.440010 1.811550 0.903805 14 1 0 -1.440153 -0.769152 0.903626 15 1 0 -1.594256 -1.862287 -1.324145 16 1 0 -1.593926 2.905027 -1.323794 17 8 0 0.849268 1.670012 -1.755733 18 8 0 0.849124 -0.627401 -1.755651 19 6 0 1.457743 0.521358 -1.179356 20 1 0 -0.535801 1.715317 -3.247305 21 1 0 -0.535804 -0.672530 -3.247389 22 1 0 2.515784 0.521283 -1.452756 23 1 0 1.314982 0.521353 -0.094279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335880 0.000000 3 C 2.395829 1.513430 0.000000 4 C 1.513438 2.395845 2.582233 0.000000 5 C 2.492328 2.877944 2.529614 1.547907 0.000000 6 C 2.877930 2.492311 1.547942 2.529644 1.550190 7 C 2.872639 2.485169 1.556927 2.537114 2.930904 8 C 2.485138 2.872629 2.537133 1.556947 2.486263 9 H 3.442874 3.870170 3.290057 2.187304 2.707574 10 H 2.768614 3.284858 3.285230 2.179940 3.448089 11 H 3.870123 3.442887 2.187283 3.289933 3.309920 12 H 3.285050 2.768804 2.179962 3.285338 3.939004 13 H 1.086537 2.151297 3.437415 2.269776 3.334709 14 H 2.151293 1.086537 2.269779 3.437427 3.888551 15 H 3.333820 2.178490 1.093313 3.675004 3.481763 16 H 2.178491 3.333827 3.675001 1.093310 2.175421 17 O 2.987254 3.463080 3.490318 2.499907 1.435875 18 O 3.462887 2.987086 2.499882 3.490205 2.371307 19 C 3.266040 3.266119 3.337873 3.337720 2.315966 20 H 3.445052 3.880484 3.302189 2.176855 1.095446 21 H 3.880487 3.445025 2.176855 3.302256 2.213958 22 H 4.334690 4.334740 4.328883 4.328780 3.164863 23 H 2.902524 2.902641 3.442752 3.442558 2.883690 6 7 8 9 10 6 C 0.000000 7 C 2.486278 0.000000 8 C 2.931051 1.554059 0.000000 9 H 3.310233 2.200046 1.097828 0.000000 10 H 3.939064 2.198815 1.095075 1.756809 0.000000 11 H 2.707490 1.097832 2.200026 2.338989 2.925484 12 H 3.448129 1.095080 2.198812 2.925397 2.339412 13 H 3.888530 3.878236 3.321129 4.247931 3.342076 14 H 3.334675 3.321188 3.878221 4.907304 4.148090 15 H 2.175443 2.200959 3.500427 4.192093 4.178952 16 H 3.481783 3.500418 2.200982 2.534241 2.512281 17 O 2.371301 4.247233 3.803806 4.063961 4.646627 18 O 1.435821 3.803758 4.247253 4.678687 5.192792 19 C 2.315996 4.532012 4.531995 4.976074 5.383056 20 H 2.213964 3.332465 2.719400 2.477961 3.706307 21 H 1.095449 2.719416 3.332679 3.424427 4.395850 22 H 3.164846 5.527336 5.527346 5.863486 6.412011 23 H 2.883729 4.723580 4.723523 5.360046 5.413856 11 12 13 14 15 11 H 0.000000 12 H 1.756790 0.000000 13 H 4.907266 4.148311 0.000000 14 H 4.248001 3.342307 2.580702 0.000000 15 H 2.534263 2.512239 4.299375 2.486293 0.000000 16 H 4.191970 4.179077 2.486278 4.299376 4.767314 17 O 4.678463 5.192906 3.511975 4.273542 4.316737 18 O 4.063877 4.646615 4.273326 3.511785 2.771506 19 C 4.975986 5.383196 3.794881 3.795001 3.875232 20 H 3.423994 4.395680 4.249537 4.921449 4.197395 21 H 2.477871 3.706275 4.921448 4.249483 2.496940 22 H 5.863354 6.412110 4.781891 4.781966 4.752934 23 H 5.360028 5.414080 3.201681 3.201872 3.957016 16 17 18 19 20 16 H 0.000000 17 O 2.771467 0.000000 18 O 4.316600 2.297413 0.000000 19 C 3.874974 1.421921 1.422034 0.000000 20 H 2.496985 2.035989 3.103446 3.110654 0.000000 21 H 4.197470 3.103379 2.036012 3.110685 2.387847 22 H 4.752745 2.046619 2.046699 1.092794 3.736080 23 H 3.956684 2.072857 2.072876 1.094428 3.846104 21 22 23 21 H 0.000000 22 H 3.736052 0.000000 23 H 3.846149 1.813116 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 0.631304 -0.667818 1.479403 2 6 0 0.631355 0.668062 1.479304 3 6 0 0.730734 1.291123 0.103663 4 6 0 0.730624 -1.291110 0.103853 5 6 0 -0.439080 -0.775099 -0.768810 6 6 0 -0.439109 0.775091 -0.768865 7 6 0 2.038875 0.776927 -0.565959 8 6 0 2.038876 -0.777132 -0.565762 9 1 0 2.111100 -1.169741 -1.588440 10 1 0 2.903625 -1.169742 -0.020549 11 1 0 2.110972 1.169248 -1.588760 12 1 0 2.903736 1.169670 -0.021012 13 1 0 0.569008 -1.290164 2.367867 14 1 0 0.569091 1.290538 2.367678 15 1 0 0.710124 2.383669 0.139040 16 1 0 0.709905 -2.383646 0.139410 17 8 0 -1.735804 -1.148688 -0.278223 18 8 0 -1.735712 1.148725 -0.278150 19 6 0 -2.340920 -0.000046 0.301703 20 1 0 -0.359490 -1.193967 -1.777878 21 1 0 -0.359542 1.193880 -1.777970 22 1 0 -3.400544 0.000004 0.034501 23 1 0 -2.191809 -0.000033 1.385925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391049 1.1590734 1.0567466 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1537296888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000004 -0.003082 -0.000009 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293691 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052123 0.003886187 -0.001278140 2 6 0.000045459 -0.003882690 -0.001277785 3 6 -0.000117175 -0.000421753 0.000882066 4 6 -0.000133881 0.000416272 0.000887693 5 6 0.005360511 0.002313931 0.001600221 6 6 0.005323046 -0.002310428 0.001604430 7 6 -0.000740508 -0.001050527 -0.000624391 8 6 -0.000725863 0.001052110 -0.000617174 9 1 0.000553990 -0.000228118 0.000032453 10 1 0.000688142 -0.000213495 0.000185588 11 1 0.000556016 0.000227110 0.000034032 12 1 0.000691774 0.000214059 0.000187639 13 1 0.000087916 -0.001079307 0.000856604 14 1 0.000086999 0.001078686 0.000856388 15 1 -0.000083642 -0.000378603 -0.000026059 16 1 -0.000083847 0.000379998 -0.000027092 17 8 -0.003096302 -0.005444983 0.001070181 18 8 -0.003059749 0.005475416 0.001087645 19 6 -0.007246130 -0.000035135 -0.008434666 20 1 -0.001189641 -0.000408886 -0.000778490 21 1 -0.001184554 0.000409808 -0.000779632 22 1 0.002178564 -0.000001221 0.002023585 23 1 0.002036750 0.000001569 0.002534904 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434666 RMS 0.002241376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053251 RMS 0.000915197 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3567D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08369 0.08825 0.09281 0.09750 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16861 0.18496 0.20630 0.23433 0.24217 Eigenvalues --- 0.25527 0.25744 0.27029 0.27416 0.28052 Eigenvalues --- 0.30103 0.31992 0.32905 0.32978 0.33019 Eigenvalues --- 0.33185 0.33195 0.33359 0.33381 0.33845 Eigenvalues --- 0.34373 0.34767 0.35896 0.36215 0.36248 Eigenvalues --- 0.38955 0.39032 0.51774 RFO step: Lambda=-5.07027162D-04 EMin= 3.65853770D-03 Quartic linear search produced a step of 0.16994. Iteration 1 RMS(Cart)= 0.00719875 RMS(Int)= 0.00008145 Iteration 2 RMS(Cart)= 0.00005019 RMS(Int)= 0.00006289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00621 0.00439 2.52883 R2 2.85998 -0.00047 -0.00030 -0.00169 -0.00201 2.85797 R3 2.05326 0.00009 0.00268 -0.00138 0.00130 2.05456 R4 2.85997 -0.00047 -0.00030 -0.00168 -0.00200 2.85797 R5 2.05326 0.00009 0.00269 -0.00138 0.00130 2.05456 R6 2.92519 -0.00015 -0.00173 0.00074 -0.00097 2.92422 R7 2.94217 -0.00008 0.00080 -0.00106 -0.00025 2.94191 R8 2.06606 0.00038 -0.00444 0.00410 -0.00035 2.06572 R9 2.92512 -0.00014 -0.00171 0.00075 -0.00093 2.92419 R10 2.94220 -0.00008 0.00078 -0.00106 -0.00027 2.94193 R11 2.06606 0.00038 -0.00443 0.00410 -0.00034 2.06572 R12 2.92943 0.00010 -0.00277 0.00521 0.00244 2.93188 R13 2.71341 -0.00505 -0.00264 -0.01311 -0.01577 2.69764 R14 2.07009 0.00065 -0.00342 0.00443 0.00102 2.07111 R15 2.71331 -0.00503 -0.00264 -0.01306 -0.01571 2.69760 R16 2.07010 0.00065 -0.00341 0.00443 0.00102 2.07112 R17 2.93675 0.00115 0.00242 0.00265 0.00507 2.94182 R18 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R19 2.06940 -0.00053 -0.00301 0.00001 -0.00300 2.06640 R20 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07347 R21 2.06939 -0.00053 -0.00300 0.00002 -0.00299 2.06640 R22 2.68704 -0.00396 -0.00577 -0.00931 -0.01504 2.67200 R23 2.68725 -0.00400 -0.00579 -0.00943 -0.01517 2.67208 R24 2.06508 0.00160 -0.00174 0.00660 0.00487 2.06995 R25 2.06817 0.00225 -0.00147 0.00869 0.00722 2.07539 A1 1.99519 -0.00003 -0.00101 0.00279 0.00178 1.99697 A2 2.18077 -0.00140 -0.00412 -0.00868 -0.01281 2.16796 A3 2.10723 0.00143 0.00513 0.00590 0.01102 2.11825 A4 1.99518 -0.00003 -0.00100 0.00280 0.00180 1.99697 A5 2.18076 -0.00140 -0.00412 -0.00868 -0.01281 2.16795 A6 2.10725 0.00143 0.00513 0.00589 0.01101 2.11826 A7 1.90232 -0.00003 0.00016 -0.00151 -0.00133 1.90099 A8 1.88614 0.00029 0.00235 0.00012 0.00246 1.88860 A9 1.96140 -0.00001 0.00047 0.00272 0.00318 1.96458 A10 1.85714 -0.00084 0.00114 -0.00787 -0.00675 1.85039 A11 1.91466 0.00035 -0.00214 0.00408 0.00192 1.91658 A12 1.93884 0.00019 -0.00183 0.00175 -0.00008 1.93876 A13 1.90236 -0.00003 0.00017 -0.00154 -0.00135 1.90101 A14 1.88608 0.00029 0.00235 0.00016 0.00249 1.88857 A15 1.96140 -0.00001 0.00048 0.00273 0.00318 1.96458 A16 1.85714 -0.00084 0.00114 -0.00787 -0.00675 1.85039 A17 1.91467 0.00035 -0.00214 0.00407 0.00191 1.91658 A18 1.93885 0.00019 -0.00185 0.00176 -0.00009 1.93876 A19 1.91070 0.00037 -0.00061 0.00246 0.00183 1.91253 A20 1.98568 0.00005 0.00621 -0.00606 0.00015 1.98583 A21 1.91447 -0.00037 -0.00699 0.00023 -0.00704 1.90743 A22 1.83400 -0.00065 0.00038 -0.00264 -0.00231 1.83169 A23 1.96313 -0.00019 -0.00526 -0.00184 -0.00733 1.95579 A24 1.85548 0.00078 0.00715 0.00765 0.01495 1.87042 A25 1.91063 0.00037 -0.00060 0.00249 0.00188 1.91251 A26 1.98567 0.00005 0.00620 -0.00606 0.00014 1.98580 A27 1.91442 -0.00037 -0.00699 0.00026 -0.00700 1.90742 A28 1.83405 -0.00065 0.00037 -0.00264 -0.00233 1.83173 A29 1.96311 -0.00019 -0.00526 -0.00185 -0.00735 1.95576 A30 1.85557 0.00078 0.00715 0.00760 0.01489 1.87046 A31 1.90732 0.00017 -0.00184 0.00312 0.00127 1.90859 A32 1.91543 -0.00019 -0.00180 -0.00206 -0.00387 1.91156 A33 1.90826 -0.00025 0.00030 -0.00368 -0.00337 1.90489 A34 1.93636 -0.00003 0.00034 -0.00146 -0.00114 1.93522 A35 1.93754 -0.00001 0.00221 -0.00103 0.00117 1.93871 A36 1.85833 0.00031 0.00087 0.00501 0.00586 1.86420 A37 1.90728 0.00017 -0.00184 0.00315 0.00130 1.90859 A38 1.91544 -0.00019 -0.00179 -0.00206 -0.00385 1.91159 A39 1.90821 -0.00025 0.00029 -0.00365 -0.00335 1.90486 A40 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93523 A41 1.93755 -0.00001 0.00220 -0.00104 0.00116 1.93871 A42 1.85837 0.00031 0.00087 0.00498 0.00583 1.86420 A43 1.88966 0.00052 -0.00178 0.00361 0.00189 1.89155 A44 1.88964 0.00052 -0.00177 0.00362 0.00190 1.89154 A45 1.88090 0.00033 0.00444 -0.00019 0.00418 1.88508 A46 1.88910 0.00062 0.00279 0.00624 0.00884 1.89795 A47 1.92418 0.00046 0.00146 0.00394 0.00531 1.92949 A48 1.88908 0.00062 0.00280 0.00622 0.00883 1.89791 A49 1.92406 0.00046 0.00150 0.00394 0.00535 1.92942 A50 1.95448 -0.00240 -0.01197 -0.01943 -0.03138 1.92310 D1 -0.00001 0.00000 -0.00003 0.00009 0.00005 0.00005 D2 -3.13949 -0.00003 0.00039 -0.00109 -0.00071 -3.14021 D3 3.13947 0.00003 -0.00041 0.00116 0.00076 3.14023 D4 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D5 -0.99743 0.00044 -0.00135 0.00395 0.00260 -0.99483 D6 1.01398 -0.00041 0.00132 -0.00606 -0.00473 1.00924 D7 -3.12372 0.00003 0.00093 -0.00194 -0.00098 -3.12470 D8 2.14618 0.00042 -0.00099 0.00294 0.00195 2.14813 D9 -2.12560 -0.00043 0.00168 -0.00706 -0.00539 -2.13099 D10 0.01989 0.00001 0.00129 -0.00294 -0.00164 0.01825 D11 0.99750 -0.00044 0.00139 -0.00410 -0.00271 0.99479 D12 -1.01392 0.00041 -0.00127 0.00591 0.00464 -1.00928 D13 3.12374 -0.00003 -0.00090 0.00182 0.00090 3.12465 D14 -2.14610 -0.00042 0.00099 -0.00300 -0.00200 -2.14810 D15 2.12566 0.00043 -0.00167 0.00701 0.00535 2.13101 D16 -0.01986 -0.00001 -0.00130 0.00292 0.00161 -0.01824 D17 -0.94771 0.00020 -0.00156 0.00419 0.00264 -0.94507 D18 1.09806 -0.00033 0.00228 -0.00123 0.00107 1.09913 D19 -3.10953 0.00043 0.01065 0.00467 0.01519 -3.09434 D20 1.08234 0.00008 0.00186 -0.00060 0.00129 1.08363 D21 3.12811 -0.00046 0.00570 -0.00601 -0.00028 3.12783 D22 -1.07948 0.00031 0.01406 -0.00011 0.01385 -1.06563 D23 -3.10204 0.00000 -0.00085 -0.00087 -0.00170 -3.10374 D24 -1.05627 -0.00053 0.00299 -0.00628 -0.00327 -1.05954 D25 1.01933 0.00024 0.01135 -0.00038 0.01086 1.03018 D26 0.96060 -0.00027 0.00088 -0.00554 -0.00466 0.95594 D27 3.08759 -0.00032 -0.00107 -0.00666 -0.00770 3.07989 D28 -1.16332 -0.00020 -0.00087 -0.00392 -0.00477 -1.16809 D29 -1.08027 0.00006 -0.00102 0.00021 -0.00085 -1.08112 D30 1.04672 0.00000 -0.00297 -0.00091 -0.00390 1.04282 D31 3.07900 0.00012 -0.00278 0.00183 -0.00097 3.07803 D32 3.11981 0.00004 0.00189 -0.00090 0.00096 3.12077 D33 -1.03639 -0.00001 -0.00005 -0.00203 -0.00208 -1.03848 D34 0.99589 0.00010 0.00014 0.00071 0.00085 0.99673 D35 0.94751 -0.00020 0.00157 -0.00412 -0.00256 0.94495 D36 -1.09824 0.00033 -0.00229 0.00132 -0.00098 -1.09922 D37 3.10942 -0.00043 -0.01065 -0.00463 -0.01515 3.09426 D38 -1.08249 -0.00008 -0.00185 0.00063 -0.00125 -1.08373 D39 -3.12824 0.00046 -0.00570 0.00607 0.00033 -3.12791 D40 1.07942 -0.00031 -0.01407 0.00012 -0.01384 1.06558 D41 3.10188 0.00000 0.00088 0.00091 0.00176 3.10364 D42 1.05612 0.00053 -0.00297 0.00634 0.00334 1.05946 D43 -1.01940 -0.00024 -0.01134 0.00040 -0.01083 -1.03024 D44 -0.96077 0.00027 -0.00087 0.00559 0.00471 -0.95606 D45 -3.08778 0.00032 0.00107 0.00672 0.00776 -3.08002 D46 1.16310 0.00021 0.00088 0.00399 0.00485 1.16795 D47 1.08012 -0.00006 0.00104 -0.00018 0.00090 1.08101 D48 -1.04689 0.00000 0.00298 0.00095 0.00395 -1.04294 D49 -3.07919 -0.00012 0.00279 -0.00177 0.00104 -3.07816 D50 -3.11994 -0.00004 -0.00188 0.00092 -0.00093 -3.12087 D51 1.03624 0.00001 0.00006 0.00206 0.00212 1.03836 D52 -0.99606 -0.00010 -0.00014 -0.00067 -0.00080 -0.99686 D53 0.00012 0.00000 -0.00001 -0.00002 -0.00003 0.00009 D54 -2.13881 0.00012 -0.00727 0.00741 0.00016 -2.13866 D55 2.13307 -0.00033 -0.01346 0.00083 -0.01255 2.12051 D56 2.13907 -0.00012 0.00726 -0.00746 -0.00023 2.13885 D57 0.00014 0.00000 0.00000 -0.00003 -0.00004 0.00010 D58 -2.01117 -0.00046 -0.00619 -0.00661 -0.01275 -2.02391 D59 -2.13294 0.00034 0.01345 -0.00082 0.01256 -2.12037 D60 2.01131 0.00046 0.00619 0.00661 0.01275 2.02407 D61 0.00001 0.00000 0.00001 0.00004 0.00004 0.00005 D62 1.84412 0.00018 0.00533 0.00001 0.00535 1.84947 D63 -0.24563 0.00013 0.00246 0.00214 0.00455 -0.24109 D64 -2.33017 0.00029 0.00493 0.00190 0.00698 -2.32318 D65 -1.84432 -0.00018 -0.00533 0.00002 -0.00532 -1.84964 D66 0.24538 -0.00013 -0.00245 -0.00207 -0.00447 0.24091 D67 2.32997 -0.00029 -0.00493 -0.00188 -0.00696 2.32301 D68 0.00012 0.00000 -0.00001 -0.00002 -0.00003 0.00009 D69 2.11445 -0.00015 -0.00326 -0.00147 -0.00472 2.10973 D70 -2.10595 0.00021 -0.00058 0.00313 0.00256 -2.10339 D71 -2.11421 0.00015 0.00325 0.00144 0.00468 -2.10953 D72 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D73 2.06291 0.00036 0.00267 0.00459 0.00727 2.07018 D74 2.10626 -0.00021 0.00057 -0.00321 -0.00266 2.10360 D75 -2.06259 -0.00036 -0.00268 -0.00466 -0.00735 -2.06994 D76 0.00020 0.00000 0.00000 -0.00007 -0.00007 0.00013 D77 0.40954 -0.00005 -0.00294 -0.00340 -0.00633 0.40322 D78 2.44887 0.00119 0.00391 0.00710 0.01113 2.46000 D79 -1.69112 -0.00109 -0.00818 -0.01040 -0.01864 -1.70977 D80 -0.40944 0.00005 0.00294 0.00338 0.00630 -0.40314 D81 -2.44879 -0.00119 -0.00391 -0.00714 -0.01116 -2.45995 D82 1.69129 0.00108 0.00815 0.01038 0.01859 1.70988 Item Value Threshold Converged? Maximum Force 0.005053 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029373 0.001800 NO RMS Displacement 0.007212 0.001200 NO Predicted change in Energy=-3.564559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507445 1.190377 0.016984 2 6 0 -1.507552 -0.147825 0.016889 3 6 0 -1.614741 -0.772923 -1.356074 4 6 0 -1.614595 1.815685 -1.355888 5 6 0 -0.451937 1.297124 -2.235551 6 6 0 -0.451967 -0.254358 -2.235610 7 6 0 -2.922455 -0.256872 -2.024790 8 6 0 -2.922408 1.299870 -2.024612 9 1 0 -2.990217 1.691063 -3.047498 10 1 0 -3.783885 1.693127 -1.477862 11 1 0 -2.990171 -0.647823 -3.047774 12 1 0 -3.784023 -0.650202 -1.478239 13 1 0 -1.438667 1.801654 0.913462 14 1 0 -1.438856 -0.759234 0.913283 15 1 0 -1.595024 -1.865350 -1.322244 16 1 0 -1.594760 2.908108 -1.321902 17 8 0 0.841225 1.665305 -1.755953 18 8 0 0.841100 -0.622670 -1.755920 19 6 0 1.448774 0.521317 -1.188970 20 1 0 -0.551344 1.708766 -3.246416 21 1 0 -0.551339 -0.665894 -3.246528 22 1 0 2.512344 0.521237 -1.450989 23 1 0 1.327381 0.521301 -0.097452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338201 0.000000 3 C 2.398196 1.512370 0.000000 4 C 1.512372 2.398197 2.588608 0.000000 5 C 2.489861 2.876749 2.531933 1.547413 0.000000 6 C 2.876712 2.489852 1.547429 2.531935 1.551483 7 C 2.875000 2.486422 1.556794 2.540358 2.926223 8 C 2.486408 2.874955 2.540356 1.556802 2.479461 9 H 3.440981 3.869144 3.289996 2.183898 2.693940 10 H 2.769387 3.287108 3.286552 2.176170 3.439882 11 H 3.869134 3.440976 2.183874 3.289918 3.299266 12 H 3.287284 2.769497 2.176183 3.286638 3.932989 13 H 1.087227 2.146871 3.436603 2.276202 3.338333 14 H 2.146867 1.087227 2.276204 3.436602 3.888158 15 H 3.337464 2.179638 1.093129 3.681242 3.484541 16 H 2.179643 3.337468 3.681243 1.093131 2.176250 17 O 2.980790 3.456466 3.483765 2.492733 1.427529 18 O 3.456298 2.980688 2.492711 3.483683 2.363811 19 C 3.262085 3.262164 3.329880 3.329788 2.304325 20 H 3.439860 3.874329 3.295904 2.171643 1.095983 21 H 3.874325 3.439859 2.171657 3.295948 2.210294 22 H 4.331442 4.331498 4.326278 4.326230 3.162989 23 H 2.914960 2.915073 3.451844 3.451712 2.887792 6 7 8 9 10 6 C 0.000000 7 C 2.479469 0.000000 8 C 2.926299 1.556742 0.000000 9 H 3.299476 2.201130 1.097235 0.000000 10 H 3.933009 2.200838 1.093494 1.758883 0.000000 11 H 2.693864 1.097235 2.201128 2.338886 2.928251 12 H 3.439899 1.093493 2.200838 2.928178 2.343330 13 H 3.888112 3.882329 3.329498 4.255437 3.351158 14 H 3.338320 3.329521 3.882276 4.909019 4.151002 15 H 2.176261 2.200647 3.503411 4.191795 4.180681 16 H 3.484541 3.503416 2.200654 2.531043 2.508540 17 O 2.363794 4.234657 3.790864 4.043352 4.633546 18 O 1.427508 3.790838 4.234661 4.658382 5.179838 19 C 2.304332 4.517944 4.517929 4.952482 5.370040 20 H 2.210308 3.313347 2.698508 2.447036 3.684746 21 H 1.095989 2.698543 3.313499 3.397497 4.375216 22 H 3.162960 5.520122 5.520131 5.847693 6.404417 23 H 2.887810 4.730887 4.730837 5.358430 5.422523 11 12 13 14 15 11 H 0.000000 12 H 1.758877 0.000000 13 H 4.909022 4.151208 0.000000 14 H 4.255463 3.351280 2.560888 0.000000 15 H 2.531059 2.508513 4.297644 2.499093 0.000000 16 H 4.191712 4.180776 2.499092 4.297645 4.773458 17 O 4.658214 5.179924 3.513157 4.266377 4.311489 18 O 4.043286 4.633534 4.266180 3.513047 2.768941 19 C 4.952401 5.370131 3.794312 3.794429 3.870226 20 H 3.397183 4.375088 4.254475 4.917500 4.191183 21 H 2.446984 3.684744 4.917485 4.254460 2.496166 22 H 5.847572 6.404471 4.779182 4.779264 4.752141 23 H 5.358405 5.422679 3.211272 3.211451 3.966948 16 17 18 19 20 16 H 0.000000 17 O 2.768931 0.000000 18 O 4.311401 2.287975 0.000000 19 C 3.870083 1.413964 1.414004 0.000000 20 H 2.496175 2.040250 3.097753 3.105414 0.000000 21 H 4.191229 3.097667 2.040262 3.105394 2.374660 22 H 4.752064 2.048056 2.048063 1.095369 3.744325 23 H 3.966740 2.072611 2.072597 1.098248 3.854304 21 22 23 21 H 0.000000 22 H 3.744249 0.000000 23 H 3.854310 1.798944 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 0.629786 -0.669006 1.480742 2 6 0 0.629859 0.669195 1.480659 3 6 0 0.728938 1.294309 0.107094 4 6 0 0.728860 -1.294299 0.107256 5 6 0 -0.438976 -0.775760 -0.765535 6 6 0 -0.438986 0.775723 -0.765579 7 6 0 2.032702 0.778297 -0.569323 8 6 0 2.032695 -0.778445 -0.569159 9 1 0 2.094485 -1.169626 -1.592431 10 1 0 2.897390 -1.171684 -0.027500 11 1 0 2.094377 1.169260 -1.592684 12 1 0 2.897466 1.171645 -0.027855 13 1 0 0.566308 -1.280293 2.377604 14 1 0 0.566430 1.280594 2.377448 15 1 0 0.709393 2.386735 0.141050 16 1 0 0.709253 -2.386723 0.141348 17 8 0 -1.729279 -1.143978 -0.278327 18 8 0 -1.729213 1.143997 -0.278274 19 6 0 -2.333506 -0.000011 0.292237 20 1 0 -0.345518 -1.187390 -1.776972 21 1 0 -0.345584 1.187271 -1.777062 22 1 0 -3.398601 0.000044 0.036491 23 1 0 -2.205682 -0.000003 1.383021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387890 1.1641933 1.0614491 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1308828752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000129 -0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670114 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158216 0.001026557 -0.000226990 2 6 -0.000153953 -0.001025982 -0.000226090 3 6 -0.000287615 0.000620705 0.000756877 4 6 -0.000291665 -0.000619604 0.000757955 5 6 0.001302465 0.001186767 0.000414130 6 6 0.001284528 -0.001189516 0.000410177 7 6 0.000022017 0.000311903 -0.000026955 8 6 0.000023292 -0.000310748 -0.000025174 9 1 -0.000016386 -0.000056670 -0.000164822 10 1 -0.000459130 -0.000083543 0.000173958 11 1 -0.000017206 0.000056978 -0.000165401 12 1 -0.000459355 0.000083111 0.000175465 13 1 0.000027050 -0.000409603 -0.000181272 14 1 0.000027023 0.000409312 -0.000181678 15 1 0.000009116 -0.000484016 0.000035283 16 1 0.000009066 0.000483137 0.000035400 17 8 -0.001070021 -0.000977750 -0.000143725 18 8 -0.001059457 0.000990347 -0.000139865 19 6 0.000248332 -0.000015991 -0.000772735 20 1 0.000101111 0.000152558 -0.000573065 21 1 0.000101903 -0.000153061 -0.000570753 22 1 0.000705753 0.000002338 -0.000118892 23 1 0.000111348 0.000002770 0.000758171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302465 RMS 0.000527554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842779 RMS 0.000254922 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5777D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08305 Eigenvalues --- 0.08388 0.08823 0.09075 0.09866 0.10130 Eigenvalues --- 0.11742 0.12149 0.12376 0.14944 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23414 0.24225 Eigenvalues --- 0.25537 0.25597 0.27291 0.27650 0.28067 Eigenvalues --- 0.30089 0.32571 0.32905 0.33019 0.33093 Eigenvalues --- 0.33183 0.33195 0.33357 0.33381 0.33845 Eigenvalues --- 0.34072 0.35490 0.35889 0.36215 0.36476 Eigenvalues --- 0.37853 0.39044 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21869260D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07286 -0.07286 Iteration 1 RMS(Cart)= 0.00579286 RMS(Int)= 0.00002448 Iteration 2 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00034 0.00032 0.00050 0.00082 2.52965 R2 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R5 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R6 2.92422 0.00084 -0.00007 0.00327 0.00320 2.92742 R7 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94356 R8 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R9 2.92419 0.00084 -0.00007 0.00329 0.00322 2.92741 R10 2.94193 0.00045 -0.00002 0.00165 0.00163 2.94356 R11 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R12 2.93188 0.00063 0.00018 0.00269 0.00287 2.93475 R13 2.69764 -0.00073 -0.00115 -0.00206 -0.00321 2.69443 R14 2.07111 0.00058 0.00007 0.00161 0.00168 2.07279 R15 2.69760 -0.00072 -0.00114 -0.00204 -0.00319 2.69441 R16 2.07112 0.00057 0.00007 0.00160 0.00168 2.07280 R17 2.94182 -0.00027 0.00037 -0.00131 -0.00093 2.94088 R18 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R19 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R20 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06640 0.00042 -0.00022 0.00114 0.00093 2.06733 R22 2.67200 -0.00005 -0.00110 -0.00044 -0.00153 2.67048 R23 2.67208 -0.00006 -0.00111 -0.00046 -0.00157 2.67051 R24 2.06995 0.00071 0.00035 0.00208 0.00244 2.07238 R25 2.07539 0.00074 0.00053 0.00219 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16796 -0.00028 -0.00093 -0.00192 -0.00285 2.16511 A3 2.11825 0.00021 0.00080 0.00182 0.00262 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00093 -0.00191 -0.00285 2.16510 A6 2.11826 0.00021 0.00080 0.00182 0.00262 2.12088 A7 1.90099 0.00010 -0.00010 0.00042 0.00033 1.90132 A8 1.88860 -0.00017 0.00018 -0.00058 -0.00041 1.88819 A9 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A10 1.85039 0.00011 -0.00049 0.00115 0.00066 1.85105 A11 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A12 1.93876 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A13 1.90101 0.00010 -0.00010 0.00042 0.00033 1.90134 A14 1.88857 -0.00017 0.00018 -0.00058 -0.00040 1.88817 A15 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96446 A16 1.85039 0.00011 -0.00049 0.00115 0.00066 1.85105 A17 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A18 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A19 1.91253 -0.00016 0.00013 -0.00096 -0.00083 1.91170 A20 1.98583 0.00044 0.00001 0.00320 0.00321 1.98904 A21 1.90743 0.00001 -0.00051 0.00030 -0.00022 1.90720 A22 1.83169 -0.00025 -0.00017 -0.00078 -0.00095 1.83074 A23 1.95579 0.00007 -0.00053 -0.00085 -0.00138 1.95441 A24 1.87042 -0.00010 0.00109 -0.00094 0.00016 1.87058 A25 1.91251 -0.00016 0.00014 -0.00095 -0.00082 1.91170 A26 1.98580 0.00044 0.00001 0.00320 0.00321 1.98902 A27 1.90742 0.00001 -0.00051 0.00030 -0.00021 1.90721 A28 1.83173 -0.00026 -0.00017 -0.00080 -0.00098 1.83074 A29 1.95576 0.00007 -0.00054 -0.00083 -0.00136 1.95440 A30 1.87046 -0.00010 0.00109 -0.00094 0.00015 1.87061 A31 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A32 1.91156 0.00001 -0.00028 0.00045 0.00016 1.91173 A33 1.90489 0.00016 -0.00025 0.00208 0.00183 1.90672 A34 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A35 1.93871 -0.00022 0.00009 -0.00196 -0.00187 1.93684 A36 1.86420 0.00004 0.00043 0.00050 0.00093 1.86512 A37 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A38 1.91159 0.00001 -0.00028 0.00044 0.00016 1.91174 A39 1.90486 0.00016 -0.00024 0.00208 0.00184 1.90670 A40 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93420 A41 1.93871 -0.00022 0.00008 -0.00196 -0.00187 1.93683 A42 1.86420 0.00004 0.00042 0.00050 0.00092 1.86512 A43 1.89155 0.00062 0.00014 0.00441 0.00452 1.89607 A44 1.89154 0.00063 0.00014 0.00442 0.00453 1.89607 A45 1.88508 -0.00062 0.00030 -0.00112 -0.00084 1.88423 A46 1.89795 0.00027 0.00064 0.00133 0.00198 1.89992 A47 1.92949 0.00011 0.00039 0.00005 0.00045 1.92993 A48 1.89791 0.00027 0.00064 0.00137 0.00202 1.89992 A49 1.92942 0.00011 0.00039 0.00010 0.00049 1.92991 A50 1.92310 -0.00013 -0.00229 -0.00168 -0.00397 1.91914 D1 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D2 -3.14021 0.00001 -0.00005 -0.00141 -0.00146 3.14152 D3 3.14023 -0.00001 0.00006 0.00137 0.00142 -3.14153 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.99483 -0.00008 0.00019 -0.00082 -0.00063 -0.99545 D6 1.00924 0.00001 -0.00034 0.00045 0.00010 1.00935 D7 -3.12470 -0.00003 -0.00007 -0.00045 -0.00052 -3.12522 D8 2.14813 -0.00007 0.00014 -0.00220 -0.00206 2.14606 D9 -2.13099 0.00002 -0.00039 -0.00094 -0.00133 -2.13232 D10 0.01825 -0.00002 -0.00012 -0.00184 -0.00196 0.01629 D11 0.99479 0.00008 -0.00020 0.00090 0.00070 0.99549 D12 -1.00928 -0.00001 0.00034 -0.00037 -0.00003 -1.00932 D13 3.12465 0.00003 0.00007 0.00053 0.00059 3.12523 D14 -2.14810 0.00007 -0.00015 0.00220 0.00206 -2.14604 D15 2.13101 -0.00002 0.00039 0.00093 0.00133 2.13234 D16 -0.01824 0.00002 0.00012 0.00183 0.00195 -0.01630 D17 -0.94507 0.00005 0.00019 -0.00021 -0.00002 -0.94509 D18 1.09913 -0.00010 0.00008 0.00013 0.00020 1.09932 D19 -3.09434 0.00006 0.00111 0.00124 0.00234 -3.09199 D20 1.08363 -0.00004 0.00009 -0.00009 0.00001 1.08364 D21 3.12783 -0.00020 -0.00002 0.00026 0.00023 3.12806 D22 -1.06563 -0.00003 0.00101 0.00137 0.00237 -1.06326 D23 -3.10374 0.00004 -0.00012 0.00017 0.00005 -3.10369 D24 -1.05954 -0.00012 -0.00024 0.00051 0.00027 -1.05927 D25 1.03018 0.00005 0.00079 0.00163 0.00241 1.03260 D26 0.95594 -0.00001 -0.00034 0.00031 -0.00003 0.95592 D27 3.07989 -0.00001 -0.00056 -0.00060 -0.00116 3.07873 D28 -1.16809 0.00012 -0.00035 0.00144 0.00110 -1.16700 D29 -1.08112 -0.00010 -0.00006 -0.00048 -0.00054 -1.08166 D30 1.04282 -0.00010 -0.00028 -0.00139 -0.00168 1.04115 D31 3.07803 0.00004 -0.00007 0.00065 0.00058 3.07861 D32 3.12077 -0.00008 0.00007 -0.00066 -0.00059 3.12018 D33 -1.03848 -0.00008 -0.00015 -0.00157 -0.00173 -1.04020 D34 0.99673 0.00006 0.00006 0.00047 0.00053 0.99726 D35 0.94495 -0.00005 -0.00019 0.00026 0.00007 0.94503 D36 -1.09922 0.00010 -0.00007 -0.00011 -0.00017 -1.09940 D37 3.09426 -0.00007 -0.00110 -0.00122 -0.00233 3.09194 D38 -1.08373 0.00004 -0.00009 0.00013 0.00004 -1.08370 D39 -3.12791 0.00019 0.00002 -0.00024 -0.00021 -3.12812 D40 1.06558 0.00003 -0.00101 -0.00135 -0.00236 1.06322 D41 3.10364 -0.00004 0.00013 -0.00012 0.00000 3.10364 D42 1.05946 0.00012 0.00024 -0.00049 -0.00024 1.05921 D43 -1.03024 -0.00005 -0.00079 -0.00161 -0.00239 -1.03263 D44 -0.95606 0.00001 0.00034 -0.00026 0.00009 -0.95598 D45 -3.08002 0.00001 0.00057 0.00065 0.00122 -3.07880 D46 1.16795 -0.00012 0.00035 -0.00138 -0.00103 1.16692 D47 1.08101 0.00010 0.00007 0.00054 0.00061 1.08162 D48 -1.04294 0.00010 0.00029 0.00145 0.00174 -1.04120 D49 -3.07816 -0.00004 0.00008 -0.00058 -0.00051 -3.07867 D50 -3.12087 0.00008 -0.00007 0.00072 0.00065 -3.12022 D51 1.03836 0.00008 0.00015 0.00163 0.00179 1.04014 D52 -0.99686 -0.00006 -0.00006 -0.00040 -0.00046 -0.99732 D53 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00004 D54 -2.13866 -0.00028 0.00001 -0.00286 -0.00285 -2.14151 D55 2.12051 -0.00005 -0.00091 -0.00087 -0.00178 2.11873 D56 2.13885 0.00028 -0.00002 0.00279 0.00277 2.14162 D57 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D58 -2.02391 0.00023 -0.00093 0.00196 0.00103 -2.02288 D59 -2.12037 0.00005 0.00092 0.00081 0.00172 -2.11865 D60 2.02407 -0.00023 0.00093 -0.00201 -0.00108 2.02299 D61 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 D62 1.84947 -0.00004 0.00039 0.00758 0.00797 1.85745 D63 -0.24109 0.00007 0.00033 0.00748 0.00782 -0.23327 D64 -2.32318 0.00017 0.00051 0.00929 0.00981 -2.31337 D65 -1.84964 0.00005 -0.00039 -0.00751 -0.00791 -1.85755 D66 0.24091 -0.00007 -0.00033 -0.00743 -0.00776 0.23315 D67 2.32301 -0.00017 -0.00051 -0.00924 -0.00975 2.31326 D68 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D69 2.10973 0.00002 -0.00034 -0.00013 -0.00047 2.10926 D70 -2.10339 -0.00009 0.00019 -0.00138 -0.00119 -2.10458 D71 -2.10953 -0.00002 0.00034 0.00002 0.00036 -2.10916 D72 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00006 D73 2.07018 -0.00011 0.00053 -0.00131 -0.00078 2.06940 D74 2.10360 0.00009 -0.00019 0.00127 0.00108 2.10468 D75 -2.06994 0.00011 -0.00054 0.00119 0.00066 -2.06929 D76 0.00013 0.00000 -0.00001 -0.00006 -0.00006 0.00006 D77 0.40322 -0.00028 -0.00046 -0.01318 -0.01364 0.38957 D78 2.46000 -0.00016 0.00081 -0.01144 -0.01063 2.44938 D79 -1.70977 -0.00009 -0.00136 -0.01263 -0.01398 -1.72375 D80 -0.40314 0.00028 0.00046 0.01316 0.01361 -0.38953 D81 -2.45995 0.00016 -0.00081 0.01144 0.01063 -2.44933 D82 1.70988 0.00009 0.00135 0.01257 0.01393 1.72381 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045713 0.001800 NO RMS Displacement 0.005792 0.001200 NO Predicted change in Energy=-3.105224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513716 1.190595 0.018355 2 6 0 -1.513773 -0.148038 0.018255 3 6 0 -1.617207 -0.773048 -1.353963 4 6 0 -1.617081 1.815816 -1.353774 5 6 0 -0.450388 1.297892 -2.231468 6 6 0 -0.450438 -0.255109 -2.231554 7 6 0 -2.924050 -0.256627 -2.026112 8 6 0 -2.923989 1.299621 -2.025971 9 1 0 -2.988951 1.689780 -3.049577 10 1 0 -3.788400 1.691161 -1.481643 11 1 0 -2.988983 -0.646590 -3.049795 12 1 0 -3.788524 -0.648200 -1.481910 13 1 0 -1.445966 1.799058 0.916288 14 1 0 -1.446076 -0.756638 0.916100 15 1 0 -1.598090 -1.866124 -1.319627 16 1 0 -1.597861 2.908886 -1.319281 17 8 0 0.841599 1.664293 -1.752398 18 8 0 0.841484 -0.621654 -1.752442 19 6 0 1.457110 0.521289 -1.194102 20 1 0 -0.548933 1.708486 -3.243808 21 1 0 -0.548972 -0.665574 -3.243951 22 1 0 2.519070 0.521244 -1.467780 23 1 0 1.351571 0.521263 -0.099494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338633 0.000000 3 C 2.397887 1.511396 0.000000 4 C 1.511398 2.397887 2.588865 0.000000 5 C 2.490759 2.877978 2.533826 1.549117 0.000000 6 C 2.877970 2.490741 1.549121 2.533828 1.553001 7 C 2.874602 2.485983 1.557664 2.540715 2.928772 8 C 2.485966 2.874594 2.540715 1.557664 2.482124 9 H 3.440597 3.868503 3.289728 2.184871 2.695771 10 H 2.770333 3.287290 3.286747 2.178650 3.443722 11 H 3.868488 3.440600 2.184859 3.289689 3.300779 12 H 3.287356 2.770406 2.178663 3.286786 3.936022 13 H 1.086785 2.145284 3.434981 2.276563 3.339268 14 H 2.145283 1.086785 2.276564 3.434981 3.888402 15 H 3.337791 2.179188 1.093782 3.682148 3.487072 16 H 2.179191 3.337793 3.682148 1.093783 2.178090 17 O 2.984538 3.459413 3.484984 2.495389 1.425829 18 O 3.459326 2.984446 2.495369 3.484930 2.362849 19 C 3.277778 3.277797 3.339504 3.339452 2.306033 20 H 3.441035 3.875391 3.297080 2.173635 1.096873 21 H 3.875401 3.441028 2.173645 3.297109 2.211344 22 H 4.349712 4.349720 4.335543 4.335511 3.162923 23 H 2.944786 2.944830 3.473122 3.473036 2.897502 6 7 8 9 10 6 C 0.000000 7 C 2.482129 0.000000 8 C 2.928806 1.556248 0.000000 9 H 3.300879 2.200044 1.097366 0.000000 10 H 3.936029 2.199414 1.093984 1.759982 0.000000 11 H 2.695735 1.097366 2.200041 2.336371 2.926303 12 H 3.443734 1.093984 2.199416 2.926269 2.339361 13 H 3.888392 3.881790 3.330297 4.256856 3.353910 14 H 3.339245 3.330320 3.881780 4.908362 4.150587 15 H 2.178092 2.201766 3.504122 4.191858 4.180667 16 H 3.487074 3.504121 2.201763 2.532839 2.511509 17 O 2.362849 4.236151 3.793084 4.044309 4.637987 18 O 1.425821 3.793071 4.236143 4.658059 5.182496 19 C 2.306044 4.526805 4.526791 4.957379 5.382068 20 H 2.211349 3.314458 2.700221 2.447808 3.687773 21 H 1.096876 2.700253 3.314540 3.396906 4.376508 22 H 3.162919 5.526697 5.526694 5.848577 6.415066 23 H 2.897528 4.753726 4.753690 5.376667 5.449614 11 12 13 14 15 11 H 0.000000 12 H 1.759980 0.000000 13 H 4.908351 4.150663 0.000000 14 H 4.256876 3.353993 2.555696 0.000000 15 H 2.532849 2.511508 4.296047 2.500509 0.000000 16 H 4.191815 4.180708 2.500512 4.296049 4.775010 17 O 4.657981 5.182551 3.517528 4.267933 4.313146 18 O 4.044283 4.637980 4.267833 3.517424 2.772644 19 C 4.957346 5.382120 3.809762 3.809795 3.879400 20 H 3.396745 4.376438 4.256674 4.917981 4.192975 21 H 2.447797 3.687789 4.917987 4.256655 2.498998 22 H 5.848526 6.415103 4.799803 4.799819 4.761564 23 H 5.376669 5.449706 3.238949 3.239026 3.986081 16 17 18 19 20 16 H 0.000000 17 O 2.772646 0.000000 18 O 4.313090 2.285948 0.000000 19 C 3.879321 1.413155 1.413174 0.000000 20 H 2.499002 2.039567 3.096285 3.104020 0.000000 21 H 4.193004 3.096240 2.039582 3.104012 2.374060 22 H 4.761513 2.049750 2.049768 1.096658 3.738510 23 H 3.985947 2.073326 2.073327 1.099684 3.861104 21 22 23 21 H 0.000000 22 H 3.738476 0.000000 23 H 3.861121 1.798683 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 0.636785 -0.669252 1.480496 2 6 0 0.636799 0.669381 1.480437 3 6 0 0.730994 1.294437 0.107575 4 6 0 0.730951 -1.294428 0.107684 5 6 0 -0.441627 -0.776514 -0.762137 6 6 0 -0.441626 0.776487 -0.762177 7 6 0 2.033310 0.778077 -0.573353 8 6 0 2.033300 -0.778171 -0.573260 9 1 0 2.091396 -1.168296 -1.597290 10 1 0 2.901359 -1.169700 -0.034761 11 1 0 2.091354 1.168074 -1.597436 12 1 0 2.901407 1.169662 -0.034957 13 1 0 0.575087 -1.277745 2.378845 14 1 0 0.575115 1.277951 2.378736 15 1 0 0.712074 2.387511 0.142072 16 1 0 0.711998 -2.387499 0.142271 17 8 0 -1.730356 -1.142971 -0.274413 18 8 0 -1.730312 1.142977 -0.274387 19 6 0 -2.342138 -0.000004 0.288040 20 1 0 -0.349870 -1.187074 -1.775130 21 1 0 -0.349907 1.186987 -1.775199 22 1 0 -3.405913 0.000016 0.021500 23 1 0 -2.229250 -0.000007 1.381915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400990 1.1612058 1.0588907 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119895712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000679 -0.000003 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700886 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132987 0.000140401 -0.000074153 2 6 0.000128781 -0.000140171 -0.000072993 3 6 -0.000092596 -0.000002407 0.000341287 4 6 -0.000095541 0.000003119 0.000341784 5 6 0.000250988 0.000266463 -0.000244287 6 6 0.000245920 -0.000265263 -0.000244438 7 6 0.000251240 0.000135873 -0.000057959 8 6 0.000250168 -0.000135795 -0.000056914 9 1 -0.000038132 0.000046715 -0.000024355 10 1 -0.000019213 0.000070232 0.000043853 11 1 -0.000038727 -0.000046729 -0.000024353 12 1 -0.000018774 -0.000070399 0.000044705 13 1 -0.000002695 -0.000024415 -0.000076524 14 1 -0.000002936 0.000024349 -0.000076743 15 1 -0.000004885 -0.000090355 -0.000029354 16 1 -0.000004599 0.000090104 -0.000029099 17 8 -0.000527912 0.000197367 0.000160045 18 8 -0.000520639 -0.000192752 0.000161864 19 6 0.000248840 -0.000006057 0.000266482 20 1 0.000013801 0.000033878 -0.000068169 21 1 0.000014793 -0.000034172 -0.000067024 22 1 -0.000060391 -0.000000245 -0.000270686 23 1 -0.000110475 0.000000260 0.000057033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527912 RMS 0.000164090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385960 RMS 0.000088147 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.08D-05 DEPred=-3.11D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2617D-01 Trust test= 9.91D-01 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01045 0.01164 0.01621 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04834 0.04886 Eigenvalues --- 0.04944 0.05005 0.05549 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07812 0.08229 Eigenvalues --- 0.08376 0.08839 0.09668 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12401 0.15077 0.16000 Eigenvalues --- 0.16866 0.18519 0.21754 0.23580 0.24234 Eigenvalues --- 0.25353 0.25538 0.27286 0.28069 0.28764 Eigenvalues --- 0.29828 0.32497 0.32905 0.33019 0.33089 Eigenvalues --- 0.33193 0.33196 0.33349 0.33381 0.33764 Eigenvalues --- 0.33931 0.34900 0.35909 0.36215 0.36248 Eigenvalues --- 0.37227 0.39071 0.51356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00087204D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98569 0.03367 -0.01936 Iteration 1 RMS(Cart)= 0.00126826 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R2 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.92742 -0.00010 -0.00006 0.00026 0.00019 2.92761 R7 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R8 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R9 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R10 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R11 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R12 2.93475 0.00025 0.00001 0.00177 0.00177 2.93652 R13 2.69443 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R14 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R15 2.69441 -0.00038 -0.00026 -0.00111 -0.00137 2.69304 R16 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R17 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R18 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R19 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06758 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R22 2.67048 0.00022 -0.00027 0.00044 0.00017 2.67064 R23 2.67051 0.00021 -0.00027 0.00041 0.00014 2.67065 R24 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A3 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A5 2.16510 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A6 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A7 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A8 1.88819 0.00005 0.00005 0.00070 0.00075 1.88894 A9 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A10 1.85105 -0.00005 -0.00014 -0.00005 -0.00019 1.85086 A11 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A12 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A13 1.90134 -0.00006 -0.00003 -0.00084 -0.00087 1.90047 A14 1.88817 0.00005 0.00005 0.00071 0.00077 1.88893 A15 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A16 1.85105 -0.00005 -0.00014 -0.00005 -0.00019 1.85085 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A19 1.91170 0.00000 0.00005 -0.00023 -0.00019 1.91152 A20 1.98904 -0.00024 -0.00004 -0.00205 -0.00210 1.98694 A21 1.90720 0.00010 -0.00013 0.00093 0.00079 1.90800 A22 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A23 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A24 1.87058 0.00008 0.00029 0.00066 0.00095 1.87153 A25 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A26 1.98902 -0.00024 -0.00004 -0.00205 -0.00209 1.98693 A27 1.90721 0.00010 -0.00013 0.00093 0.00079 1.90800 A28 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A29 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95490 A30 1.87061 0.00008 0.00029 0.00065 0.00093 1.87154 A31 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A32 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A33 1.90672 -0.00006 -0.00009 -0.00031 -0.00040 1.90632 A34 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A35 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93677 A36 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91190 A39 1.90670 -0.00006 -0.00009 -0.00029 -0.00038 1.90632 A40 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A41 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89607 -0.00012 -0.00003 0.00094 0.00090 1.89697 A44 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 A45 1.88423 0.00009 0.00009 0.00053 0.00062 1.88485 A46 1.89992 -0.00009 0.00014 -0.00087 -0.00073 1.89920 A47 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A48 1.89992 -0.00009 0.00014 -0.00087 -0.00072 1.89920 A49 1.92991 -0.00005 0.00010 -0.00013 -0.00003 1.92988 A50 1.91914 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.14152 0.00004 0.00001 0.00002 0.00003 3.14155 D3 -3.14153 -0.00004 -0.00001 -0.00001 -0.00001 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.99545 -0.00003 0.00006 -0.00082 -0.00076 -0.99621 D6 1.00935 -0.00010 -0.00009 -0.00094 -0.00104 1.00831 D7 -3.12522 -0.00002 -0.00001 -0.00028 -0.00029 -3.12551 D8 2.14606 0.00000 0.00007 -0.00079 -0.00073 2.14534 D9 -2.13232 -0.00006 -0.00009 -0.00092 -0.00100 -2.13332 D10 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D11 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99621 D12 -1.00932 0.00010 0.00009 0.00091 0.00100 -1.00832 D13 3.12523 0.00001 0.00001 0.00026 0.00026 3.12550 D14 -2.14604 0.00000 -0.00007 0.00078 0.00072 -2.14533 D15 2.13234 0.00006 0.00008 0.00091 0.00099 2.13333 D16 -0.01630 -0.00002 0.00000 0.00025 0.00026 -0.01604 D17 -0.94509 -0.00001 0.00005 -0.00047 -0.00042 -0.94552 D18 1.09932 -0.00005 0.00002 -0.00183 -0.00182 1.09751 D19 -3.09199 -0.00004 0.00026 -0.00170 -0.00144 -3.09343 D20 1.08364 -0.00001 0.00002 -0.00009 -0.00007 1.08357 D21 3.12806 -0.00005 -0.00001 -0.00145 -0.00146 3.12660 D22 -1.06326 -0.00004 0.00023 -0.00131 -0.00108 -1.06434 D23 -3.10369 0.00000 -0.00003 -0.00020 -0.00023 -3.10392 D24 -1.05927 -0.00004 -0.00007 -0.00156 -0.00163 -1.06090 D25 1.03260 -0.00003 0.00018 -0.00142 -0.00125 1.03135 D26 0.95592 -0.00009 -0.00009 -0.00083 -0.00092 0.95499 D27 3.07873 -0.00003 -0.00013 -0.00029 -0.00042 3.07831 D28 -1.16700 -0.00008 -0.00011 -0.00064 -0.00075 -1.16774 D29 -1.08166 -0.00002 -0.00001 -0.00019 -0.00020 -1.08186 D30 1.04115 0.00004 -0.00005 0.00036 0.00031 1.04146 D31 3.07861 0.00000 -0.00003 0.00001 -0.00002 3.07859 D32 3.12018 -0.00002 0.00003 -0.00002 0.00000 3.12018 D33 -1.04020 0.00004 -0.00002 0.00053 0.00051 -1.03969 D34 0.99726 0.00000 0.00001 0.00017 0.00018 0.99744 D35 0.94503 0.00001 -0.00005 0.00050 0.00045 0.94547 D36 -1.09940 0.00005 -0.00002 0.00186 0.00184 -1.09756 D37 3.09194 0.00004 -0.00026 0.00171 0.00145 3.09339 D38 -1.08370 0.00001 -0.00002 0.00011 0.00008 -1.08361 D39 -3.12812 0.00005 0.00001 0.00147 0.00148 -3.12664 D40 1.06322 0.00004 -0.00023 0.00132 0.00109 1.06430 D41 3.10364 0.00000 0.00003 0.00021 0.00025 3.10389 D42 1.05921 0.00004 0.00007 0.00158 0.00164 1.06086 D43 -1.03263 0.00003 -0.00018 0.00142 0.00125 -1.03138 D44 -0.95598 0.00009 0.00009 0.00086 0.00095 -0.95503 D45 -3.07880 0.00003 0.00013 0.00032 0.00045 -3.07835 D46 1.16692 0.00008 0.00011 0.00067 0.00078 1.16770 D47 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D48 -1.04120 -0.00004 0.00005 -0.00034 -0.00028 -1.04149 D49 -3.07867 0.00000 0.00003 0.00002 0.00004 -3.07862 D50 -3.12022 0.00002 -0.00003 0.00004 0.00001 -3.12021 D51 1.04014 -0.00004 0.00002 -0.00050 -0.00049 1.03966 D52 -0.99732 0.00000 -0.00001 -0.00015 -0.00016 -0.99748 D53 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D54 -2.14151 0.00023 0.00004 0.00252 0.00256 -2.13895 D55 2.11873 0.00011 -0.00022 0.00141 0.00119 2.11992 D56 2.14162 -0.00023 -0.00004 -0.00255 -0.00259 2.13903 D57 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D58 -2.02288 -0.00013 -0.00026 -0.00112 -0.00139 -2.02427 D59 -2.11865 -0.00010 0.00022 -0.00143 -0.00121 -2.11986 D60 2.02299 0.00013 0.00026 0.00110 0.00136 2.02435 D61 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00003 D62 1.85745 -0.00004 -0.00001 0.00193 0.00192 1.85937 D63 -0.23327 0.00004 -0.00002 0.00333 0.00331 -0.22996 D64 -2.31337 -0.00001 -0.00001 0.00228 0.00227 -2.31110 D65 -1.85755 0.00004 0.00001 -0.00191 -0.00190 -1.85944 D66 0.23315 -0.00004 0.00002 -0.00329 -0.00327 0.22988 D67 2.31326 0.00002 0.00000 -0.00224 -0.00224 2.31102 D68 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D69 2.10926 0.00004 -0.00008 0.00055 0.00046 2.10972 D70 -2.10458 0.00005 0.00007 0.00028 0.00035 -2.10423 D71 -2.10916 -0.00004 0.00009 -0.00058 -0.00050 -2.10966 D72 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D73 2.06940 0.00001 0.00015 -0.00029 -0.00014 2.06927 D74 2.10468 -0.00005 -0.00007 -0.00032 -0.00039 2.10429 D75 -2.06929 -0.00001 -0.00015 0.00024 0.00009 -2.06920 D76 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D77 0.38957 -0.00005 0.00007 -0.00559 -0.00551 0.38406 D78 2.44938 -0.00016 0.00037 -0.00680 -0.00643 2.44295 D79 -1.72375 -0.00001 -0.00016 -0.00568 -0.00585 -1.72959 D80 -0.38953 0.00005 -0.00007 0.00557 0.00550 -0.38403 D81 -2.44933 0.00016 -0.00037 0.00678 0.00642 -2.44291 D82 1.72381 0.00001 0.00016 0.00566 0.00582 1.72963 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005876 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-5.059717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512794 1.190667 0.017681 2 6 0 -1.512860 -0.148104 0.017583 3 6 0 -1.617649 -0.773281 -1.354078 4 6 0 -1.617532 1.816054 -1.353889 5 6 0 -0.450598 1.298369 -2.231588 6 6 0 -0.450651 -0.255572 -2.231681 7 6 0 -2.924062 -0.256569 -2.026490 8 6 0 -2.924002 1.299558 -2.026358 9 1 0 -2.989140 1.689939 -3.049936 10 1 0 -3.788502 1.691086 -1.481903 11 1 0 -2.989196 -0.646771 -3.050138 12 1 0 -3.788611 -0.648124 -1.482133 13 1 0 -1.444134 1.798662 0.915695 14 1 0 -1.444259 -0.756237 0.915509 15 1 0 -1.598781 -1.866536 -1.319856 16 1 0 -1.598566 2.909303 -1.319508 17 8 0 0.839429 1.664620 -1.749310 18 8 0 0.839324 -0.621976 -1.749387 19 6 0 1.456295 0.521279 -1.192981 20 1 0 -0.547827 1.709536 -3.244031 21 1 0 -0.547874 -0.666606 -3.244179 22 1 0 2.517324 0.521244 -1.470890 23 1 0 1.354102 0.521240 -0.097784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338771 0.000000 3 C 2.397876 1.511053 0.000000 4 C 1.511054 2.397876 2.589335 0.000000 5 C 2.489794 2.877405 2.534515 1.549222 0.000000 6 C 2.877391 2.489785 1.549224 2.534514 1.553940 7 C 2.874858 2.486261 1.557512 2.540704 2.928809 8 C 2.486254 2.874846 2.540704 1.557513 2.481905 9 H 3.440806 3.868783 3.290042 2.184900 2.695778 10 H 2.770924 3.287799 3.286646 2.178328 3.443524 11 H 3.868779 3.440806 2.184894 3.290019 3.301222 12 H 3.287847 2.770958 2.178333 3.286671 3.936096 13 H 1.086647 2.145047 3.434657 2.276265 3.338083 14 H 2.145046 1.086647 2.276265 3.434657 3.887542 15 H 3.338097 2.179251 1.093954 3.682795 3.488009 16 H 2.179253 3.338098 3.682795 1.093954 2.178263 17 O 2.979906 3.455596 3.483791 2.493180 1.425097 18 O 3.455526 2.979851 2.493167 3.483755 2.363078 19 C 3.275557 3.275580 3.339308 3.339273 2.306255 20 H 3.440807 3.875596 3.298609 2.174454 1.097065 21 H 3.875598 3.440805 2.174461 3.298631 2.212675 22 H 4.348082 4.348099 4.334448 4.334426 3.160877 23 H 2.946278 2.946320 3.476401 3.476341 2.900688 6 7 8 9 10 6 C 0.000000 7 C 2.481908 0.000000 8 C 2.928831 1.556126 0.000000 9 H 3.301284 2.200130 1.097431 0.000000 10 H 3.936101 2.199361 1.094114 1.760031 0.000000 11 H 2.695759 1.097431 2.200130 2.336710 2.926402 12 H 3.443529 1.094114 2.199362 2.926381 2.339211 13 H 3.887526 3.882089 3.330884 4.257358 3.355013 14 H 3.338072 3.330892 3.882075 4.908685 4.151198 15 H 2.178264 2.201749 3.504213 4.192230 4.180648 16 H 3.488008 3.504213 2.201749 2.532770 2.511223 17 O 2.363075 4.234579 3.791232 4.043539 4.635725 18 O 1.425095 3.791225 4.234575 4.657630 5.180596 19 C 2.306261 4.526292 4.526283 4.957413 5.381433 20 H 2.212678 3.315791 2.701300 2.449095 3.688822 21 H 1.097066 2.701327 3.315852 3.398649 4.377899 22 H 3.160873 5.524705 5.524703 5.846398 6.413430 23 H 2.900705 4.756846 4.756821 5.380038 5.452586 11 12 13 14 15 11 H 0.000000 12 H 1.760030 0.000000 13 H 4.908685 4.151255 0.000000 14 H 4.257366 3.355050 2.554899 0.000000 15 H 2.532777 2.511218 4.295961 2.500699 0.000000 16 H 4.192206 4.180673 2.500701 4.295962 4.775839 17 O 4.657579 5.180629 3.512104 4.263453 4.312582 18 O 4.043530 4.635719 4.263371 3.512044 2.770882 19 C 4.957395 5.381464 3.806667 3.806704 3.879595 20 H 3.398538 4.377845 4.256128 4.917865 4.194669 21 H 2.449101 3.688837 4.917864 4.256118 2.499452 22 H 5.846370 6.413451 4.797992 4.798020 4.760948 23 H 5.380044 5.452644 3.238683 3.238754 3.989292 16 17 18 19 20 16 H 0.000000 17 O 2.770881 0.000000 18 O 4.312544 2.286596 0.000000 19 C 3.879542 1.413242 1.413249 0.000000 20 H 2.499456 2.039776 3.097433 3.104072 0.000000 21 H 4.194691 3.097396 2.039783 3.104059 2.376142 22 H 4.760913 2.049429 2.049437 1.096820 3.735132 23 H 3.989198 2.073582 2.073580 1.099955 3.863709 21 22 23 21 H 0.000000 22 H 3.735101 0.000000 23 H 3.863715 1.799585 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 0.633721 -0.669337 1.480138 2 6 0 0.633743 0.669434 1.480094 3 6 0 0.730916 1.294670 0.107899 4 6 0 0.730884 -1.294665 0.107983 5 6 0 -0.440909 -0.776982 -0.763220 6 6 0 -0.440907 0.776958 -0.763250 7 6 0 2.033603 0.778029 -0.571757 8 6 0 2.033594 -0.778098 -0.571688 9 1 0 2.093076 -1.168436 -1.595627 10 1 0 2.901108 -1.169620 -0.032044 11 1 0 2.093054 1.168274 -1.595734 12 1 0 2.901139 1.169591 -0.032179 13 1 0 0.570054 -1.277371 2.378493 14 1 0 0.570095 1.277528 2.378411 15 1 0 0.712201 2.387923 0.142270 16 1 0 0.712145 -2.387916 0.142424 17 8 0 -1.728233 -1.143296 -0.273822 18 8 0 -1.728204 1.143299 -0.273806 19 6 0 -2.342048 0.000001 0.285961 20 1 0 -0.349273 -1.188105 -1.776203 21 1 0 -0.349305 1.188037 -1.776254 22 1 0 -3.404598 0.000013 0.013931 23 1 0 -2.233791 -0.000001 1.380576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400908 1.1622018 1.0594407 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9021459829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000436 -0.000001 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707233 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024310 -0.000096747 0.000004529 2 6 0.000024342 0.000096940 0.000004851 3 6 -0.000077179 -0.000026611 -0.000001241 4 6 -0.000077869 0.000026789 -0.000001007 5 6 -0.000023653 -0.000053293 -0.000168801 6 6 -0.000025624 0.000053220 -0.000168623 7 6 0.000059934 0.000033500 0.000040292 8 6 0.000059825 -0.000033462 0.000040666 9 1 -0.000009987 0.000025706 0.000014126 10 1 0.000006818 0.000023215 -0.000016575 11 1 -0.000010310 -0.000025571 0.000014200 12 1 0.000006941 -0.000023307 -0.000016360 13 1 0.000011958 0.000044867 -0.000011894 14 1 0.000011991 -0.000044943 -0.000011915 15 1 0.000004461 0.000022649 -0.000017175 16 1 0.000004560 -0.000022663 -0.000017098 17 8 -0.000129060 0.000133115 0.000148030 18 8 -0.000126810 -0.000131160 0.000147912 19 6 0.000417846 -0.000002028 0.000186349 20 1 0.000001965 -0.000043096 0.000021992 21 1 0.000002026 0.000042736 0.000022339 22 1 -0.000082421 -0.000000134 -0.000078969 23 1 -0.000074064 0.000000279 -0.000135627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417846 RMS 0.000083597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135009 RMS 0.000032750 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.35D-06 DEPred=-5.06D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5133D-02 Trust test= 1.25D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00721 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06676 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08482 0.08780 0.09214 0.10140 0.10353 Eigenvalues --- 0.11746 0.12151 0.12553 0.15301 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23897 0.24231 Eigenvalues --- 0.25538 0.25941 0.27247 0.28070 0.28840 Eigenvalues --- 0.29999 0.32698 0.32906 0.33019 0.33084 Eigenvalues --- 0.33195 0.33201 0.33362 0.33381 0.33874 Eigenvalues --- 0.34486 0.35559 0.35921 0.36215 0.37133 Eigenvalues --- 0.39081 0.39452 0.52166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.45759171D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39911 -0.35927 -0.06320 0.02336 Iteration 1 RMS(Cart)= 0.00122366 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R7 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R8 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R9 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R12 2.93652 -0.00006 0.00077 -0.00057 0.00020 2.93672 R13 2.69304 0.00006 -0.00031 0.00003 -0.00028 2.69277 R14 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R15 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R16 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R17 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R18 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R19 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R22 2.67064 0.00014 0.00036 0.00009 0.00044 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07269 -0.00006 0.00011 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A3 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A4 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A5 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A6 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A7 1.90046 -0.00003 -0.00030 -0.00032 -0.00061 1.89984 A8 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A9 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A10 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A11 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A12 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A13 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A14 1.88893 0.00001 0.00023 0.00015 0.00038 1.88932 A15 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A16 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A17 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A18 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A19 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A20 1.98694 -0.00007 -0.00071 -0.00048 -0.00119 1.98576 A21 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A22 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A23 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A24 1.87153 0.00003 0.00004 0.00059 0.00063 1.87215 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.98693 -0.00007 -0.00071 -0.00047 -0.00118 1.98575 A27 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A28 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A29 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A30 1.87154 0.00003 0.00003 0.00059 0.00062 1.87216 A31 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A32 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A33 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A34 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A35 1.93677 0.00002 -0.00013 0.00028 0.00016 1.93693 A36 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A37 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A38 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A39 1.90632 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A42 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A43 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A44 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A45 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A47 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A48 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A49 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14155 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D3 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.99621 -0.00002 -0.00039 -0.00018 -0.00057 -0.99678 D6 1.00831 -0.00001 -0.00030 -0.00006 -0.00036 1.00795 D7 -3.12551 0.00000 -0.00011 0.00011 0.00000 -3.12551 D8 2.14534 -0.00002 -0.00042 -0.00075 -0.00116 2.14417 D9 -2.13332 -0.00001 -0.00033 -0.00063 -0.00096 -2.13429 D10 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D11 0.99621 0.00002 0.00038 0.00019 0.00057 0.99678 D12 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D13 3.12550 0.00000 0.00011 -0.00009 0.00001 3.12551 D14 -2.14533 0.00002 0.00041 0.00075 0.00116 -2.14417 D15 2.13333 0.00001 0.00032 0.00063 0.00096 2.13429 D16 -0.01604 0.00000 0.00014 0.00046 0.00061 -0.01544 D17 -0.94552 -0.00002 -0.00023 -0.00022 -0.00046 -0.94597 D18 1.09751 -0.00002 -0.00074 -0.00027 -0.00101 1.09650 D19 -3.09343 -0.00001 -0.00083 0.00019 -0.00064 -3.09407 D20 1.08357 -0.00001 -0.00006 -0.00012 -0.00017 1.08340 D21 3.12660 -0.00001 -0.00057 -0.00016 -0.00073 3.12587 D22 -1.06434 0.00000 -0.00066 0.00030 -0.00036 -1.06470 D23 -3.10392 -0.00001 -0.00005 -0.00011 -0.00016 -3.10408 D24 -1.06090 0.00000 -0.00056 -0.00015 -0.00072 -1.06161 D25 1.03135 0.00000 -0.00066 0.00030 -0.00035 1.03100 D26 0.95499 -0.00001 -0.00026 -0.00002 -0.00029 0.95471 D27 3.07831 0.00000 -0.00003 0.00002 -0.00002 3.07829 D28 -1.16774 -0.00002 -0.00014 -0.00032 -0.00046 -1.16820 D29 -1.08186 0.00001 -0.00008 0.00018 0.00010 -1.08175 D30 1.04146 0.00002 0.00015 0.00023 0.00037 1.04183 D31 3.07859 0.00000 0.00004 -0.00011 -0.00007 3.07852 D32 3.12018 0.00001 -0.00004 0.00024 0.00020 3.12038 D33 -1.03969 0.00002 0.00018 0.00028 0.00046 -1.03923 D34 0.99744 -0.00001 0.00007 -0.00005 0.00002 0.99746 D35 0.94547 0.00002 0.00024 0.00024 0.00048 0.94595 D36 -1.09756 0.00002 0.00075 0.00028 0.00104 -1.09652 D37 3.09339 0.00001 0.00084 -0.00018 0.00066 3.09405 D38 -1.08361 0.00001 0.00006 0.00013 0.00020 -1.08342 D39 -3.12664 0.00001 0.00057 0.00018 0.00075 -3.12589 D40 1.06430 0.00000 0.00066 -0.00029 0.00038 1.06468 D41 3.10389 0.00001 0.00006 0.00013 0.00018 3.10407 D42 1.06086 0.00000 0.00057 0.00017 0.00074 1.06160 D43 -1.03138 0.00000 0.00066 -0.00029 0.00036 -1.03102 D44 -0.95503 0.00001 0.00027 0.00004 0.00031 -0.95472 D45 -3.07835 0.00000 0.00005 0.00000 0.00004 -3.07830 D46 1.16770 0.00002 0.00016 0.00033 0.00049 1.16819 D47 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D48 -1.04149 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D49 -3.07862 0.00000 -0.00003 0.00012 0.00010 -3.07853 D50 -3.12021 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D51 1.03966 -0.00002 -0.00017 -0.00027 -0.00044 1.03922 D52 -0.99748 0.00001 -0.00006 0.00007 0.00000 -0.99747 D53 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D54 -2.13895 0.00006 0.00090 0.00042 0.00132 -2.13763 D55 2.11992 0.00002 0.00070 -0.00018 0.00052 2.12044 D56 2.13903 -0.00006 -0.00092 -0.00044 -0.00136 2.13766 D57 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00002 D58 -2.02427 -0.00004 -0.00021 -0.00061 -0.00083 -2.02510 D59 -2.11986 -0.00002 -0.00071 0.00016 -0.00055 -2.12041 D60 2.02435 0.00004 0.00020 0.00059 0.00079 2.02514 D61 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D62 1.85937 0.00002 0.00096 0.00206 0.00302 1.86239 D63 -0.22996 0.00003 0.00152 0.00213 0.00366 -0.22630 D64 -2.31110 0.00003 0.00114 0.00221 0.00335 -2.30775 D65 -1.85944 -0.00002 -0.00095 -0.00203 -0.00298 -1.86243 D66 0.22988 -0.00003 -0.00151 -0.00210 -0.00361 0.22627 D67 2.31102 -0.00003 -0.00112 -0.00219 -0.00331 2.30771 D68 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D69 2.10972 0.00000 0.00028 -0.00023 0.00005 2.10977 D70 -2.10423 0.00000 0.00003 -0.00009 -0.00005 -2.10428 D71 -2.10966 0.00000 -0.00029 0.00021 -0.00009 -2.10975 D72 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D73 2.06927 0.00000 -0.00026 0.00013 -0.00012 2.06914 D74 2.10429 0.00000 -0.00005 0.00006 0.00001 2.10430 D75 -2.06920 0.00000 0.00023 -0.00016 0.00007 -2.06913 D76 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 D77 0.38406 -0.00007 -0.00260 -0.00365 -0.00624 0.37782 D78 2.44295 -0.00007 -0.00325 -0.00275 -0.00600 2.43695 D79 -1.72959 0.00003 -0.00245 -0.00259 -0.00505 -1.73464 D80 -0.38403 0.00007 0.00259 0.00363 0.00622 -0.37780 D81 -2.44291 0.00007 0.00324 0.00274 0.00598 -2.43693 D82 1.72963 -0.00003 0.00245 0.00258 0.00502 1.73466 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008341 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-1.533656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513143 1.190685 0.017473 2 6 0 -1.513199 -0.148113 0.017376 3 6 0 -1.618376 -0.773254 -1.354157 4 6 0 -1.618269 1.816033 -1.353969 5 6 0 -0.450713 1.298428 -2.231073 6 6 0 -0.450771 -0.255618 -2.231177 7 6 0 -2.924436 -0.256521 -2.026797 8 6 0 -2.924376 1.299504 -2.026678 9 1 0 -2.989304 1.690124 -3.050197 10 1 0 -3.789018 1.691213 -1.482497 11 1 0 -2.989387 -0.646980 -3.050376 12 1 0 -3.789114 -0.648246 -1.482683 13 1 0 -1.443688 1.798817 0.915303 14 1 0 -1.443795 -0.756382 0.915118 15 1 0 -1.599520 -1.866549 -1.320145 16 1 0 -1.599323 2.909321 -1.319799 17 8 0 0.838184 1.664894 -1.746378 18 8 0 0.838090 -0.622246 -1.746502 19 6 0 1.457453 0.521268 -1.192717 20 1 0 -0.546816 1.709530 -3.243667 21 1 0 -0.546886 -0.666577 -3.243828 22 1 0 2.517329 0.521242 -1.474930 23 1 0 1.358516 0.521210 -0.097349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338798 0.000000 3 C 2.397811 1.510949 0.000000 4 C 1.510948 2.397811 2.589287 0.000000 5 C 2.489242 2.876957 2.534617 1.549327 0.000000 6 C 2.876952 2.489237 1.549326 2.534617 1.554045 7 C 2.874924 2.486360 1.557322 2.540521 2.928976 8 C 2.486357 2.874921 2.540521 1.557322 2.482093 9 H 3.440798 3.868851 3.290020 2.184669 2.696078 10 H 2.771289 3.288174 3.286602 2.178130 3.443679 11 H 3.868850 3.440799 2.184668 3.290014 3.301626 12 H 3.288187 2.771299 2.178130 3.286610 3.936312 13 H 1.086622 2.145144 3.434606 2.276043 3.337075 14 H 2.145144 1.086622 2.276043 3.434605 3.886768 15 H 3.338167 2.179320 1.093986 3.682785 3.488069 16 H 2.179320 3.338167 3.682785 1.093986 2.178234 17 O 2.977379 3.453524 3.483259 2.492187 1.424950 18 O 3.453494 2.977352 2.492180 3.483244 2.363220 19 C 3.276755 3.276762 3.341044 3.341031 2.307219 20 H 3.440643 3.875453 3.298894 2.174928 1.097082 21 H 3.875456 3.440642 2.174931 3.298906 2.212728 22 H 4.349727 4.349732 4.335246 4.335238 3.159912 23 H 2.950899 2.950915 3.480961 3.480935 2.903473 6 7 8 9 10 6 C 0.000000 7 C 2.482094 0.000000 8 C 2.928983 1.556024 0.000000 9 H 3.301645 2.200223 1.097448 0.000000 10 H 3.936313 2.199416 1.094155 1.759894 0.000000 11 H 2.696075 1.097448 2.200223 2.337104 2.926568 12 H 3.443681 1.094156 2.199416 2.926563 2.339458 13 H 3.886762 3.882394 3.331216 4.257457 3.355830 14 H 3.337069 3.331219 3.882390 4.908942 4.152029 15 H 2.178234 2.201579 3.504044 4.192196 4.180661 16 H 3.488068 3.504044 2.201580 2.532344 2.510980 17 O 2.363219 4.234121 3.790638 4.043544 4.634796 18 O 1.424952 3.790636 4.234119 4.657856 5.179953 19 C 2.307221 4.527869 4.527865 4.958842 5.383141 20 H 2.212728 3.316505 2.702216 2.450215 3.689706 21 H 1.097082 2.702232 3.316532 3.399550 4.378684 22 H 3.159911 5.524697 5.524696 5.845576 6.413961 23 H 2.903481 4.761440 4.761429 5.384163 5.457531 11 12 13 14 15 11 H 0.000000 12 H 1.759894 0.000000 13 H 4.908943 4.152045 0.000000 14 H 4.257460 3.355841 2.555199 0.000000 15 H 2.532346 2.510977 4.296094 2.500624 0.000000 16 H 4.192189 4.180669 2.500625 4.296094 4.775870 17 O 4.657840 5.179966 3.508479 4.260700 4.312211 18 O 4.043547 4.634792 4.260665 3.508448 2.769839 19 C 4.958839 5.383151 3.806902 3.806914 3.881107 20 H 3.399507 4.378660 4.255513 4.917396 4.194813 21 H 2.450228 3.689717 4.917397 4.255507 2.499705 22 H 5.845570 6.413968 4.799486 4.799495 4.761716 23 H 5.384171 5.457552 3.241927 3.241955 3.993319 16 17 18 19 20 16 H 0.000000 17 O 2.769840 0.000000 18 O 4.312195 2.287140 0.000000 19 C 3.881086 1.413477 1.413476 0.000000 20 H 2.499708 2.040121 3.097846 3.104104 0.000000 21 H 4.194825 3.097827 2.040125 3.104096 2.376106 22 H 4.761702 2.049671 2.049673 1.096805 3.732217 23 H 3.993278 2.073175 2.073172 1.099827 3.865451 21 22 23 21 H 0.000000 22 H 3.732201 0.000000 23 H 3.865453 1.800161 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 0.632562 -0.669375 1.479920 2 6 0 0.632569 0.669423 1.479899 3 6 0 0.731217 1.294645 0.107918 4 6 0 0.731205 -1.294642 0.107959 5 6 0 -0.440517 -0.777030 -0.763568 6 6 0 -0.440515 0.777016 -0.763584 7 6 0 2.034091 0.777997 -0.570939 8 6 0 2.034087 -0.778028 -0.570908 9 1 0 2.094175 -1.168588 -1.594746 10 1 0 2.901315 -1.169736 -0.030856 11 1 0 2.094172 1.168516 -1.594792 12 1 0 2.901326 1.169722 -0.030910 13 1 0 0.567388 -1.277561 2.378035 14 1 0 0.567402 1.277638 2.377994 15 1 0 0.712483 2.387937 0.142081 16 1 0 0.712461 -2.387933 0.142156 17 8 0 -1.727088 -1.143571 -0.272786 18 8 0 -1.727076 1.143570 -0.272781 19 6 0 -2.343765 0.000002 0.283872 20 1 0 -0.349203 -1.188071 -1.776630 21 1 0 -0.349219 1.188035 -1.776656 22 1 0 -3.404967 0.000005 0.006688 23 1 0 -2.239633 0.000001 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404779 1.1623281 1.0593467 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9089037024 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000237 -0.000002 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709199 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014618 -0.000122455 0.000037098 2 6 0.000014259 0.000122357 0.000037061 3 6 -0.000010863 -0.000041088 -0.000101862 4 6 -0.000010851 0.000041083 -0.000101907 5 6 -0.000046308 -0.000167680 -0.000033263 6 6 -0.000045646 0.000167440 -0.000032618 7 6 -0.000019424 -0.000026498 0.000028184 8 6 -0.000019389 0.000026522 0.000028222 9 1 -0.000003045 -0.000002576 0.000007338 10 1 0.000014928 -0.000007285 -0.000019202 11 1 -0.000003049 0.000002586 0.000007406 12 1 0.000015007 0.000007353 -0.000019209 13 1 0.000004153 0.000033878 0.000013989 14 1 0.000004154 -0.000033869 0.000014008 15 1 0.000003016 0.000043382 0.000004029 16 1 0.000002971 -0.000043283 0.000004000 17 8 0.000066288 0.000093091 0.000071566 18 8 0.000065918 -0.000093285 0.000070475 19 6 -0.000025969 0.000000365 -0.000002637 20 1 -0.000001399 -0.000025027 0.000026114 21 1 -0.000001527 0.000024909 0.000026085 22 1 -0.000044918 -0.000000093 -0.000008024 23 1 0.000027076 0.000000171 -0.000056853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167680 RMS 0.000050692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111122 RMS 0.000021372 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.97D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1841D-02 Trust test= 1.28D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05014 0.05515 0.06535 0.06881 Eigenvalues --- 0.07492 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08445 0.08792 0.09268 0.10145 0.10580 Eigenvalues --- 0.11747 0.12150 0.12698 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21787 0.24093 0.24230 Eigenvalues --- 0.25538 0.25928 0.27386 0.28070 0.28674 Eigenvalues --- 0.30311 0.32827 0.32906 0.33019 0.33151 Eigenvalues --- 0.33195 0.33212 0.33380 0.33385 0.33901 Eigenvalues --- 0.34220 0.35735 0.35934 0.36215 0.37030 Eigenvalues --- 0.39095 0.39561 0.52339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57688745D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34708 -0.40026 0.04049 0.01265 0.00005 Iteration 1 RMS(Cart)= 0.00072161 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R9 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R12 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R13 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R14 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R15 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R16 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R17 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R18 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R19 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.89984 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A8 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A9 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A10 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A13 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A14 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A15 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A16 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A19 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A20 1.98576 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A21 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A22 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A23 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A24 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A27 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A28 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A29 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A30 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A31 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A32 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A33 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A34 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A35 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A36 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00025 0.00017 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D2 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D3 -3.14093 0.00000 0.00019 0.00002 0.00022 -3.14071 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D6 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D7 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D8 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14369 D9 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D10 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D11 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D12 -1.00795 -0.00001 0.00007 -0.00004 0.00004 -1.00791 D13 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D14 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14369 D15 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D16 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D17 -0.94597 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D18 1.09650 0.00000 -0.00026 0.00006 -0.00020 1.09630 D19 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D20 1.08340 0.00000 -0.00006 -0.00006 -0.00011 1.08329 D21 3.12587 0.00002 -0.00018 0.00015 -0.00003 3.12584 D22 -1.06470 0.00001 -0.00010 0.00004 -0.00006 -1.06476 D23 -3.10408 0.00000 -0.00004 0.00007 0.00002 -3.10406 D24 -1.06161 0.00002 -0.00017 0.00027 0.00011 -1.06151 D25 1.03100 0.00001 -0.00009 0.00016 0.00008 1.03108 D26 0.95471 0.00001 -0.00005 0.00005 0.00000 0.95471 D27 3.07829 0.00000 0.00003 -0.00005 -0.00002 3.07827 D28 -1.16820 0.00000 -0.00013 0.00006 -0.00008 -1.16828 D29 -1.08175 0.00002 0.00005 0.00010 0.00016 -1.08160 D30 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D31 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D32 3.12038 0.00001 0.00008 -0.00002 0.00006 3.12044 D33 -1.03923 0.00000 0.00016 -0.00011 0.00005 -1.03918 D34 0.99746 0.00000 -0.00001 -0.00001 -0.00001 0.99745 D35 0.94595 0.00002 0.00014 0.00016 0.00030 0.94625 D36 -1.09652 0.00000 0.00026 -0.00005 0.00021 -1.09631 D37 3.09405 0.00001 0.00018 0.00006 0.00024 3.09429 D38 -1.08342 0.00000 0.00006 0.00006 0.00012 -1.08329 D39 -3.12589 -0.00002 0.00018 -0.00015 0.00004 -3.12585 D40 1.06468 -0.00001 0.00010 -0.00004 0.00007 1.06475 D41 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D42 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D43 -1.03102 -0.00001 0.00009 -0.00016 -0.00007 -1.03109 D44 -0.95472 -0.00001 0.00006 -0.00004 0.00001 -0.95471 D45 -3.07830 0.00000 -0.00002 0.00005 0.00003 -3.07828 D46 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D47 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D48 -1.04184 -0.00001 -0.00013 -0.00001 -0.00013 -1.04197 D49 -3.07853 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D50 -3.12038 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D51 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D52 -0.99747 0.00000 0.00002 0.00001 0.00002 -0.99745 D53 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D54 -2.13763 0.00001 0.00036 -0.00003 0.00033 -2.13730 D55 2.12044 0.00000 0.00014 -0.00006 0.00008 2.12051 D56 2.13766 -0.00001 -0.00037 0.00002 -0.00035 2.13731 D57 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D58 -2.02510 -0.00001 -0.00023 -0.00004 -0.00027 -2.02537 D59 -2.12041 0.00000 -0.00015 0.00006 -0.00009 -2.12050 D60 2.02514 0.00001 0.00021 0.00003 0.00025 2.02538 D61 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D62 1.86239 0.00002 0.00085 0.00092 0.00176 1.86415 D63 -0.22630 0.00001 0.00099 0.00080 0.00180 -0.22451 D64 -2.30775 0.00001 0.00092 0.00081 0.00173 -2.30602 D65 -1.86243 -0.00002 -0.00083 -0.00091 -0.00174 -1.86417 D66 0.22627 -0.00001 -0.00098 -0.00079 -0.00177 0.22449 D67 2.30771 -0.00001 -0.00090 -0.00080 -0.00171 2.30600 D68 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D69 2.10977 -0.00001 0.00000 -0.00001 -0.00002 2.10975 D70 -2.10428 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D71 -2.10975 0.00001 -0.00001 0.00001 0.00000 -2.10975 D72 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D73 2.06914 0.00000 -0.00003 -0.00008 -0.00010 2.06904 D74 2.10430 0.00001 0.00001 0.00009 0.00010 2.10440 D75 -2.06913 0.00000 0.00001 0.00007 0.00009 -2.06904 D76 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D77 0.37782 -0.00001 -0.00170 -0.00127 -0.00297 0.37485 D78 2.43695 -0.00001 -0.00161 -0.00147 -0.00308 2.43387 D79 -1.73464 -0.00003 -0.00126 -0.00186 -0.00313 -1.73777 D80 -0.37780 0.00000 0.00169 0.00127 0.00296 -0.37484 D81 -2.43693 0.00001 0.00160 0.00147 0.00307 -2.43386 D82 1.73466 0.00003 0.00126 0.00186 0.00311 1.73777 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005560 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.138495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513454 1.190662 0.017517 2 6 0 -1.513509 -0.148087 0.017421 3 6 0 -1.618729 -0.773165 -1.354217 4 6 0 -1.618627 1.815946 -1.354031 5 6 0 -0.450705 1.298311 -2.230616 6 6 0 -0.450765 -0.255495 -2.230724 7 6 0 -2.924678 -0.256499 -2.027003 8 6 0 -2.924617 1.299480 -2.026890 9 1 0 -2.989404 1.690096 -3.050421 10 1 0 -3.789361 1.691221 -1.482929 11 1 0 -2.989495 -0.646962 -3.050591 12 1 0 -3.789452 -0.648252 -1.483100 13 1 0 -1.443789 1.798983 0.915237 14 1 0 -1.443894 -0.756543 0.915053 15 1 0 -1.599809 -1.866416 -1.320234 16 1 0 -1.599620 2.909191 -1.319890 17 8 0 0.837737 1.665151 -1.744942 18 8 0 0.837647 -0.622501 -1.745090 19 6 0 1.457987 0.521263 -1.192772 20 1 0 -0.546284 1.709286 -3.243284 21 1 0 -0.546365 -0.666323 -3.243450 22 1 0 2.517162 0.521242 -1.477424 23 1 0 1.361458 0.521197 -0.097273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589111 0.000000 5 C 2.489001 2.876680 2.534436 1.549319 0.000000 6 C 2.876677 2.489000 1.549318 2.534435 1.553806 7 C 2.875047 2.486528 1.557269 2.540411 2.929067 8 C 2.486529 2.875045 2.540411 1.557269 2.482286 9 H 3.440946 3.868958 3.289911 2.184630 2.696399 10 H 2.771579 3.288404 3.286549 2.178131 3.443840 11 H 3.868960 3.440946 2.184630 3.289910 3.301802 12 H 3.288407 2.771578 2.178130 3.286550 3.936384 13 H 1.086650 2.145231 3.434672 2.276056 3.336656 14 H 2.145231 1.086650 2.276056 3.434672 3.886396 15 H 3.338078 2.179318 1.093943 3.682565 3.487798 16 H 2.179317 3.338078 3.682565 1.093943 2.178155 17 O 2.976491 3.452841 3.483142 2.491842 1.424968 18 O 3.452828 2.976483 2.491840 3.483136 2.363283 19 C 3.277554 3.277558 3.341825 3.341820 2.307385 20 H 3.440525 3.875250 3.298678 2.174989 1.097057 21 H 3.875250 3.440526 2.174990 3.298683 2.212413 22 H 4.350729 4.350733 4.335466 4.335463 3.159014 23 H 2.954061 2.954070 3.483791 3.483780 2.904995 6 7 8 9 10 6 C 0.000000 7 C 2.482287 0.000000 8 C 2.929068 1.555979 0.000000 9 H 3.301805 2.200184 1.097449 0.000000 10 H 3.936384 2.199388 1.094137 1.759819 0.000000 11 H 2.696401 1.097449 2.200184 2.337058 2.926508 12 H 3.443840 1.094137 2.199388 2.926507 2.339473 13 H 3.886392 3.882630 3.331436 4.257608 3.356266 14 H 3.336655 3.331435 3.882628 4.909137 4.152479 15 H 2.178155 2.201507 3.503909 4.192053 4.180597 16 H 3.487797 3.503909 2.201508 2.532278 2.510975 17 O 2.363282 4.234154 3.790583 4.043749 4.634583 18 O 1.424970 3.790583 4.234153 4.658145 5.179888 19 C 2.307386 4.528643 4.528641 4.959467 5.384018 20 H 2.212413 3.316687 2.702596 2.450796 3.690084 21 H 1.097057 2.702604 3.316697 3.399766 4.378866 22 H 3.159015 5.524540 5.524539 5.844896 6.414134 23 H 2.904999 4.764413 4.764408 5.386781 5.460763 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 4.909139 4.152483 0.000000 14 H 4.257608 3.356264 2.555526 0.000000 15 H 2.532278 2.510973 4.296140 2.500527 0.000000 16 H 4.192052 4.180598 2.500527 4.296141 4.775607 17 O 4.658142 5.179891 3.507110 4.259813 4.312073 18 O 4.043754 4.634582 4.259797 3.507101 2.769299 19 C 4.959469 5.384020 3.807436 3.807444 3.881672 20 H 3.399753 4.378856 4.255215 4.917091 4.194483 21 H 2.450806 3.690091 4.917090 4.255214 2.499745 22 H 5.844898 6.414135 4.800685 4.800692 4.761835 23 H 5.386787 5.460769 3.244583 3.244599 3.995676 16 17 18 19 20 16 H 0.000000 17 O 2.769298 0.000000 18 O 4.312066 2.287652 0.000000 19 C 3.881664 1.413534 1.413532 0.000000 20 H 2.499746 2.040218 3.097916 3.103723 0.000000 21 H 4.194488 3.097908 2.040219 3.103718 2.375610 22 H 4.761829 2.049527 2.049528 1.096758 3.730203 23 H 3.995659 2.073096 2.073096 1.099744 3.866319 21 22 23 21 H 0.000000 22 H 3.730196 0.000000 23 H 3.866319 1.800131 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 0.632215 -0.669364 1.479906 2 6 0 0.632221 0.669385 1.479896 3 6 0 0.731378 1.294556 0.107849 4 6 0 0.731373 -1.294555 0.107867 5 6 0 -0.440417 -0.776907 -0.763534 6 6 0 -0.440415 0.776900 -0.763541 7 6 0 2.034371 0.777983 -0.570714 8 6 0 2.034368 -0.777996 -0.570702 9 1 0 2.094663 -1.168544 -1.594534 10 1 0 2.901513 -1.169740 -0.030579 11 1 0 2.094666 1.168514 -1.594552 12 1 0 2.901517 1.169732 -0.030597 13 1 0 0.566526 -1.277746 2.377883 14 1 0 0.566535 1.277780 2.377865 15 1 0 0.712567 2.387804 0.141986 16 1 0 0.712556 -2.387803 0.142020 17 8 0 -1.726694 -1.143826 -0.272217 18 8 0 -1.726690 1.143826 -0.272216 19 6 0 -2.344550 0.000002 0.282753 20 1 0 -0.349282 -1.187813 -1.776640 21 1 0 -0.349289 1.187797 -1.776652 22 1 0 -3.404968 0.000002 0.002767 23 1 0 -2.243199 0.000001 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622975 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066203059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000088 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001018 -0.000043832 0.000021376 2 6 0.000001525 0.000043789 0.000021207 3 6 0.000002103 -0.000024190 -0.000058731 4 6 0.000002487 0.000024195 -0.000058885 5 6 -0.000056533 -0.000082031 -0.000014527 6 6 -0.000055514 0.000081876 -0.000014140 7 6 -0.000011682 -0.000031829 0.000011087 8 6 -0.000011568 0.000031843 0.000011109 9 1 0.000003087 -0.000002634 0.000004482 10 1 0.000009786 -0.000003210 -0.000003613 11 1 0.000003110 0.000002650 0.000004480 12 1 0.000009771 0.000003229 -0.000003674 13 1 0.000001128 0.000011051 0.000005461 14 1 0.000001159 -0.000011034 0.000005505 15 1 0.000002375 0.000015259 0.000005312 16 1 0.000002320 -0.000015239 0.000005307 17 8 0.000045743 -0.000012265 0.000043950 18 8 0.000044971 0.000011730 0.000043300 19 6 -0.000004266 0.000000865 -0.000061310 20 1 -0.000008349 -0.000006945 0.000005203 21 1 -0.000008539 0.000006894 0.000005139 22 1 0.000015799 -0.000000115 0.000024703 23 1 0.000010068 -0.000000054 -0.000002740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082031 RMS 0.000026895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066677 RMS 0.000011618 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.04D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05011 0.05547 0.06535 0.06875 Eigenvalues --- 0.07564 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08446 0.08786 0.09663 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14617 0.16000 Eigenvalues --- 0.16845 0.18528 0.20204 0.24230 0.24784 Eigenvalues --- 0.25538 0.25812 0.27424 0.28069 0.28576 Eigenvalues --- 0.30133 0.32888 0.32906 0.33019 0.33193 Eigenvalues --- 0.33195 0.33229 0.33340 0.33381 0.33903 Eigenvalues --- 0.34487 0.35080 0.35941 0.36215 0.36340 Eigenvalues --- 0.39101 0.39352 0.51256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19511194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12542 -0.02621 -0.18847 0.08347 0.00578 Iteration 1 RMS(Cart)= 0.00014378 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R8 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R9 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R12 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R13 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R14 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R15 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R16 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R17 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R18 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R19 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A8 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A9 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A10 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A13 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A14 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A15 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A16 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A19 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A20 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A21 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A22 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A23 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A24 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A27 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A28 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A29 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A30 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A31 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A32 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A33 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A34 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A35 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A36 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D3 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.99705 0.00001 -0.00002 0.00001 0.00000 -0.99705 D6 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D7 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D8 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D9 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D10 0.01529 0.00000 -0.00004 0.00009 0.00004 0.01533 D11 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D12 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D13 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D14 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D15 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D16 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D17 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D18 1.09630 0.00000 0.00004 -0.00005 -0.00001 1.09629 D19 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D20 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D21 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D22 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D23 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D24 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D25 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D26 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D27 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D28 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D29 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D30 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D31 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D32 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D33 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D34 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D35 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D36 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D37 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09431 D38 -1.08329 0.00000 0.00003 0.00002 0.00005 -1.08325 D39 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D40 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06475 D41 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D42 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D43 -1.03109 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D44 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D45 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D46 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D47 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D48 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D49 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D50 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D51 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D52 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D55 2.12051 0.00000 -0.00004 0.00000 -0.00004 2.12048 D56 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D57 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D58 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D59 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D60 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02548 D61 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D62 1.86415 0.00001 0.00030 0.00015 0.00045 1.86461 D63 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D64 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 D65 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D66 0.22449 0.00000 -0.00024 -0.00016 -0.00040 0.22409 D67 2.30600 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43345 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 -2.43386 -0.00001 0.00034 0.00008 0.00042 -2.43344 D82 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.973193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0939 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0939 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5538 -DE/DX = -0.0001 ! ! R13 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R14 R(5,20) 1.0971 -DE/DX = 0.0 ! ! R15 R(6,18) 1.425 -DE/DX = 0.0001 ! ! R16 R(6,21) 1.0971 -DE/DX = 0.0 ! ! R17 R(7,8) 1.556 -DE/DX = 0.0 ! ! R18 R(7,11) 1.0974 -DE/DX = 0.0 ! ! R19 R(7,12) 1.0941 -DE/DX = 0.0 ! ! R20 R(8,9) 1.0974 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0941 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,13) 124.0472 -DE/DX = 0.0 ! ! A3 A(4,1,13) 121.5124 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,6) 108.8344 -DE/DX = 0.0 ! ! A8 A(2,3,7) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,15) 112.5825 -DE/DX = 0.0 ! ! A10 A(6,3,7) 106.0768 -DE/DX = 0.0 ! ! A11 A(6,3,15) 109.7826 -DE/DX = 0.0 ! ! A12 A(7,3,15) 111.069 -DE/DX = 0.0 ! ! A13 A(1,4,5) 108.8345 -DE/DX = 0.0 ! ! A14 A(1,4,8) 108.2598 -DE/DX = 0.0 ! ! A15 A(1,4,16) 112.5825 -DE/DX = 0.0 ! ! A16 A(5,4,8) 106.0767 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(8,4,16) 111.0691 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5188 -DE/DX = 0.0 ! ! A20 A(4,5,17) 113.7506 -DE/DX = 0.0 ! ! A21 A(4,5,20) 109.3555 -DE/DX = 0.0 ! ! A22 A(6,5,17) 104.9215 -DE/DX = 0.0 ! ! A23 A(6,5,20) 111.9964 -DE/DX = 0.0 ! ! A24 A(17,5,20) 107.2744 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,6,18) 113.7504 -DE/DX = 0.0 ! ! A27 A(3,6,21) 109.3557 -DE/DX = 0.0 ! ! A28 A(5,6,18) 104.9215 -DE/DX = 0.0 ! ! A29 A(5,6,21) 111.9965 -DE/DX = 0.0 ! ! A30 A(18,6,21) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,7,8) 109.3728 -DE/DX = 0.0 ! ! A32 A(3,7,11) 109.5384 -DE/DX = 0.0 ! ! A33 A(3,7,12) 109.2239 -DE/DX = 0.0 ! ! A34 A(8,7,11) 110.8462 -DE/DX = 0.0 ! ! A35 A(8,7,12) 110.98 -DE/DX = 0.0 ! ! A36 A(11,7,12) 106.8328 -DE/DX = 0.0 ! ! A37 A(4,8,7) 109.3728 -DE/DX = 0.0 ! ! A38 A(4,8,9) 109.5384 -DE/DX = 0.0 ! ! A39 A(4,8,10) 109.2239 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.8462 -DE/DX = 0.0 ! ! A41 A(7,8,10) 110.98 -DE/DX = 0.0 ! ! A42 A(9,8,10) 106.8328 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.7575 -DE/DX = 0.0 ! ! A44 A(6,18,19) 108.7576 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.0349 -DE/DX = 0.0 ! ! A46 A(17,19,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(17,19,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(18,19,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,19,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9498 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.9497 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -57.1267 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 57.7488 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) -179.0753 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 122.8246 -DE/DX = 0.0 ! ! D9 D(13,1,4,8) -122.2999 -DE/DX = 0.0 ! ! D10 D(13,1,4,16) 0.8761 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 57.1264 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -57.7491 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 179.075 -DE/DX = 0.0 ! ! D14 D(14,2,3,6) -122.8246 -DE/DX = 0.0 ! ! D15 D(14,2,3,7) 122.2999 -DE/DX = 0.0 ! ! D16 D(14,2,3,15) -0.876 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -54.2166 -DE/DX = 0.0 ! ! D18 D(2,3,6,18) 62.8132 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) -177.2905 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 62.0678 -DE/DX = 0.0 ! ! D21 D(7,3,6,18) 179.0977 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -61.006 -DE/DX = 0.0 ! ! D23 D(15,3,6,5) -177.8497 -DE/DX = 0.0 ! ! D24 D(15,3,6,18) -60.8198 -DE/DX = 0.0 ! ! D25 D(15,3,6,21) 59.0764 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 54.7006 -DE/DX = 0.0 ! ! D27 D(2,3,7,11) 176.3722 -DE/DX = 0.0 ! ! D28 D(2,3,7,12) -66.9377 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -61.971 -DE/DX = 0.0 ! ! D30 D(6,3,7,11) 59.7006 -DE/DX = 0.0 ! ! D31 D(6,3,7,12) 176.3907 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) 178.7878 -DE/DX = 0.0 ! ! D33 D(15,3,7,11) -59.5407 -DE/DX = 0.0 ! ! D34 D(15,3,7,12) 57.1495 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 54.2163 -DE/DX = 0.0 ! ! D36 D(1,4,5,17) -62.8137 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) 177.29 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -62.0682 -DE/DX = 0.0 ! ! D39 D(8,4,5,17) -179.0981 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 61.0055 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 177.8494 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) 60.8194 -DE/DX = 0.0 ! ! D43 D(16,4,5,20) -59.0769 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -54.7007 -DE/DX = 0.0 ! ! D45 D(1,4,8,9) -176.3722 -DE/DX = 0.0 ! ! D46 D(1,4,8,10) 66.9377 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 61.9709 -DE/DX = 0.0 ! ! D48 D(5,4,8,9) -59.7006 -DE/DX = 0.0 ! ! D49 D(5,4,8,10) -176.3907 -DE/DX = 0.0 ! ! D50 D(16,4,8,7) -178.7879 -DE/DX = 0.0 ! ! D51 D(16,4,8,9) 59.5406 -DE/DX = 0.0 ! ! D52 D(16,4,8,10) -57.1496 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0003 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -122.4581 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 121.4965 -DE/DX = 0.0 ! ! D56 D(17,5,6,3) 122.4588 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) 0.0005 -DE/DX = 0.0 ! ! D58 D(17,5,6,21) -116.0449 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) -121.4957 -DE/DX = 0.0 ! ! D60 D(20,5,6,18) 116.0459 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0005 -DE/DX = 0.0 ! ! D62 D(4,5,17,19) 106.8082 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -12.8634 -DE/DX = 0.0 ! ! D64 D(20,5,17,19) -132.125 -DE/DX = 0.0 ! ! D65 D(3,6,18,19) -106.8089 -DE/DX = 0.0 ! ! D66 D(5,6,18,19) 12.8626 -DE/DX = 0.0 ! ! D67 D(21,6,18,19) 132.1243 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,7,8,9) 120.8797 -DE/DX = 0.0 ! ! D70 D(3,7,8,10) -120.573 -DE/DX = 0.0 ! ! D71 D(11,7,8,4) -120.8796 -DE/DX = 0.0 ! ! D72 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D73 D(11,7,8,10) 118.5473 -DE/DX = 0.0 ! ! D74 D(12,7,8,4) 120.5731 -DE/DX = 0.0 ! ! D75 D(12,7,8,9) -118.5472 -DE/DX = 0.0 ! ! D76 D(12,7,8,10) 0.0 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 21.4771 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 139.4506 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -99.5667 -DE/DX = 0.0 ! ! D80 D(6,18,19,17) -21.4768 -DE/DX = 0.0 ! ! D81 D(6,18,19,22) -139.4502 -DE/DX = 0.0 ! ! D82 D(6,18,19,23) 99.567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513454 1.190662 0.017517 2 6 0 -1.513509 -0.148087 0.017421 3 6 0 -1.618729 -0.773165 -1.354217 4 6 0 -1.618627 1.815946 -1.354031 5 6 0 -0.450705 1.298311 -2.230616 6 6 0 -0.450765 -0.255495 -2.230724 7 6 0 -2.924678 -0.256499 -2.027003 8 6 0 -2.924617 1.299480 -2.026890 9 1 0 -2.989404 1.690096 -3.050421 10 1 0 -3.789361 1.691221 -1.482929 11 1 0 -2.989495 -0.646962 -3.050591 12 1 0 -3.789452 -0.648252 -1.483100 13 1 0 -1.443789 1.798983 0.915237 14 1 0 -1.443894 -0.756543 0.915053 15 1 0 -1.599809 -1.866416 -1.320234 16 1 0 -1.599620 2.909191 -1.319890 17 8 0 0.837737 1.665151 -1.744942 18 8 0 0.837647 -0.622501 -1.745090 19 6 0 1.457987 0.521263 -1.192772 20 1 0 -0.546284 1.709286 -3.243284 21 1 0 -0.546365 -0.666323 -3.243450 22 1 0 2.517162 0.521242 -1.477424 23 1 0 1.361458 0.521197 -0.097273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589111 0.000000 5 C 2.489001 2.876680 2.534436 1.549319 0.000000 6 C 2.876677 2.489000 1.549318 2.534435 1.553806 7 C 2.875047 2.486528 1.557269 2.540411 2.929067 8 C 2.486529 2.875045 2.540411 1.557269 2.482286 9 H 3.440946 3.868958 3.289911 2.184630 2.696399 10 H 2.771579 3.288404 3.286549 2.178131 3.443840 11 H 3.868960 3.440946 2.184630 3.289910 3.301802 12 H 3.288407 2.771578 2.178130 3.286550 3.936384 13 H 1.086650 2.145231 3.434672 2.276056 3.336656 14 H 2.145231 1.086650 2.276056 3.434672 3.886396 15 H 3.338078 2.179318 1.093943 3.682565 3.487798 16 H 2.179317 3.338078 3.682565 1.093943 2.178155 17 O 2.976491 3.452841 3.483142 2.491842 1.424968 18 O 3.452828 2.976483 2.491840 3.483136 2.363283 19 C 3.277554 3.277558 3.341825 3.341820 2.307385 20 H 3.440525 3.875250 3.298678 2.174989 1.097057 21 H 3.875250 3.440526 2.174990 3.298683 2.212413 22 H 4.350729 4.350733 4.335466 4.335463 3.159014 23 H 2.954061 2.954070 3.483791 3.483780 2.904995 6 7 8 9 10 6 C 0.000000 7 C 2.482287 0.000000 8 C 2.929068 1.555979 0.000000 9 H 3.301805 2.200184 1.097449 0.000000 10 H 3.936384 2.199388 1.094137 1.759819 0.000000 11 H 2.696401 1.097449 2.200184 2.337058 2.926508 12 H 3.443840 1.094137 2.199388 2.926507 2.339473 13 H 3.886392 3.882630 3.331436 4.257608 3.356266 14 H 3.336655 3.331435 3.882628 4.909137 4.152479 15 H 2.178155 2.201507 3.503909 4.192053 4.180597 16 H 3.487797 3.503909 2.201508 2.532278 2.510975 17 O 2.363282 4.234154 3.790583 4.043749 4.634583 18 O 1.424970 3.790583 4.234153 4.658145 5.179888 19 C 2.307386 4.528643 4.528641 4.959467 5.384018 20 H 2.212413 3.316687 2.702596 2.450796 3.690084 21 H 1.097057 2.702604 3.316697 3.399766 4.378866 22 H 3.159015 5.524540 5.524539 5.844896 6.414134 23 H 2.904999 4.764413 4.764408 5.386781 5.460763 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 4.909139 4.152483 0.000000 14 H 4.257608 3.356264 2.555526 0.000000 15 H 2.532278 2.510973 4.296140 2.500527 0.000000 16 H 4.192052 4.180598 2.500527 4.296141 4.775607 17 O 4.658142 5.179891 3.507110 4.259813 4.312073 18 O 4.043754 4.634582 4.259797 3.507101 2.769299 19 C 4.959469 5.384020 3.807436 3.807444 3.881672 20 H 3.399753 4.378856 4.255215 4.917091 4.194483 21 H 2.450806 3.690091 4.917090 4.255214 2.499745 22 H 5.844898 6.414135 4.800685 4.800692 4.761835 23 H 5.386787 5.460769 3.244583 3.244599 3.995676 16 17 18 19 20 16 H 0.000000 17 O 2.769298 0.000000 18 O 4.312066 2.287652 0.000000 19 C 3.881664 1.413534 1.413532 0.000000 20 H 2.499746 2.040218 3.097916 3.103723 0.000000 21 H 4.194488 3.097908 2.040219 3.103718 2.375610 22 H 4.761829 2.049527 2.049528 1.096758 3.730203 23 H 3.995659 2.073096 2.073096 1.099744 3.866319 21 22 23 21 H 0.000000 22 H 3.730196 0.000000 23 H 3.866319 1.800131 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 0.632215 -0.669364 1.479906 2 6 0 0.632221 0.669385 1.479896 3 6 0 0.731378 1.294556 0.107849 4 6 0 0.731373 -1.294555 0.107867 5 6 0 -0.440417 -0.776907 -0.763534 6 6 0 -0.440415 0.776900 -0.763541 7 6 0 2.034371 0.777983 -0.570714 8 6 0 2.034368 -0.777996 -0.570702 9 1 0 2.094663 -1.168544 -1.594534 10 1 0 2.901513 -1.169740 -0.030579 11 1 0 2.094666 1.168514 -1.594552 12 1 0 2.901517 1.169732 -0.030597 13 1 0 0.566526 -1.277746 2.377883 14 1 0 0.566535 1.277780 2.377865 15 1 0 0.712567 2.387804 0.141986 16 1 0 0.712556 -2.387803 0.142020 17 8 0 -1.726694 -1.143826 -0.272217 18 8 0 -1.726690 1.143826 -0.272216 19 6 0 -2.344550 0.000002 0.282753 20 1 0 -0.349282 -1.187813 -1.776640 21 1 0 -0.349289 1.187797 -1.776652 22 1 0 -3.404968 0.000002 0.002767 23 1 0 -2.243199 0.000001 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622975 1.0592405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 0.360505 -0.026687 -0.028431 2 C 0.664726 4.941697 0.360505 -0.045469 -0.028432 -0.026687 3 C -0.045469 0.360505 5.082383 0.008009 -0.048107 0.343219 4 C 0.360505 -0.045469 0.008009 5.082385 0.343218 -0.048107 5 C -0.026687 -0.028432 -0.048107 0.343218 4.892628 0.331144 6 C -0.028431 -0.026687 0.343219 -0.048107 0.331144 4.892630 7 C -0.030771 -0.029883 0.327552 -0.043914 -0.016249 -0.033795 8 C -0.029883 -0.030771 -0.043914 0.327552 -0.033795 -0.016249 9 H 0.005205 0.000968 0.001133 -0.036319 -0.005205 0.001435 10 H -0.004543 0.002201 0.001518 -0.025572 0.003783 0.000220 11 H 0.000968 0.005205 -0.036319 0.001133 0.001435 -0.005205 12 H 0.002201 -0.004543 -0.025572 0.001518 0.000220 0.003783 13 H 0.367828 -0.047095 0.005446 -0.042708 0.002309 0.000063 14 H -0.047095 0.367828 -0.042708 0.005446 0.000063 0.002309 15 H 0.006232 -0.036686 0.369219 0.000148 0.005480 -0.037270 16 H -0.036686 0.006232 0.000148 0.369219 -0.037270 0.005480 17 O 0.005344 -0.000935 0.000024 -0.049862 0.246286 -0.036360 18 O -0.000935 0.005344 -0.049862 0.000023 -0.036360 0.246286 19 C 0.001171 0.001171 0.000408 0.000408 -0.059601 -0.059602 20 H 0.005960 0.000872 0.002838 -0.064674 0.365725 -0.034798 21 H 0.000872 0.005960 -0.064674 0.002838 -0.034798 0.365725 22 H 0.000368 0.000368 -0.000444 -0.000444 0.003252 0.003252 23 H 0.001422 0.001422 0.002649 0.002649 0.001235 0.001235 7 8 9 10 11 12 1 C -0.030771 -0.029883 0.005205 -0.004543 0.000968 0.002201 2 C -0.029883 -0.030771 0.000968 0.002201 0.005205 -0.004543 3 C 0.327552 -0.043914 0.001133 0.001518 -0.036319 -0.025572 4 C -0.043914 0.327552 -0.036319 -0.025572 0.001133 0.001518 5 C -0.016249 -0.033795 -0.005205 0.003783 0.001435 0.000220 6 C -0.033795 -0.016249 0.001435 0.000220 -0.005205 0.003783 7 C 5.111680 0.351543 -0.032473 -0.030269 0.360620 0.367223 8 C 0.351543 5.111680 0.360620 0.367222 -0.032473 -0.030269 9 H -0.032473 0.360620 0.605968 -0.036783 -0.008683 0.004279 10 H -0.030269 0.367222 -0.036783 0.583397 0.004279 -0.009863 11 H 0.360620 -0.032473 -0.008683 0.004279 0.605968 -0.036783 12 H 0.367223 -0.030269 0.004279 -0.009863 -0.036783 0.583397 13 H -0.000116 0.003026 -0.000170 0.000506 0.000018 -0.000009 14 H 0.003026 -0.000116 0.000018 -0.000009 -0.000170 0.000506 15 H -0.036562 0.005288 -0.000157 -0.000133 -0.001858 -0.002562 16 H 0.005288 -0.036562 -0.001858 -0.002562 -0.000157 -0.000133 17 O 0.000215 0.002811 0.000069 -0.000061 0.000001 0.000001 18 O 0.002811 0.000215 0.000001 0.000001 0.000069 -0.000061 19 C -0.000047 -0.000047 -0.000008 0.000002 -0.000008 0.000002 20 H 0.000491 0.000160 0.006535 -0.000230 -0.000441 0.000020 21 H 0.000160 0.000491 -0.000441 0.000020 0.006535 -0.000230 22 H 0.000014 0.000014 0.000000 0.000000 0.000000 0.000000 23 H -0.000086 -0.000086 -0.000003 0.000001 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.367828 -0.047095 0.006232 -0.036686 0.005344 -0.000935 2 C -0.047095 0.367828 -0.036686 0.006232 -0.000935 0.005344 3 C 0.005446 -0.042708 0.369219 0.000148 0.000024 -0.049862 4 C -0.042708 0.005446 0.000148 0.369219 -0.049862 0.000023 5 C 0.002309 0.000063 0.005480 -0.037270 0.246286 -0.036360 6 C 0.000063 0.002309 -0.037270 0.005480 -0.036360 0.246286 7 C -0.000116 0.003026 -0.036562 0.005288 0.000215 0.002811 8 C 0.003026 -0.000116 0.005288 -0.036562 0.002811 0.000215 9 H -0.000170 0.000018 -0.000157 -0.001858 0.000069 0.000001 10 H 0.000506 -0.000009 -0.000133 -0.002562 -0.000061 0.000001 11 H 0.000018 -0.000170 -0.001858 -0.000157 0.000001 0.000069 12 H -0.000009 0.000506 -0.002562 -0.000133 0.000001 -0.000061 13 H 0.592201 -0.006758 -0.000137 -0.005661 0.000132 -0.000027 14 H -0.006758 0.592201 -0.005661 -0.000137 -0.000027 0.000132 15 H -0.000137 -0.005661 0.606830 0.000001 -0.000065 0.000432 16 H -0.005661 -0.000137 0.000001 0.606830 0.000432 -0.000065 17 O 0.000132 -0.000027 -0.000065 0.000432 8.247638 -0.048661 18 O -0.000027 0.000132 0.000432 -0.000065 -0.048661 8.247638 19 C -0.000082 -0.000082 -0.000365 -0.000365 0.264797 0.264798 20 H -0.000173 0.000019 -0.000193 -0.003932 -0.041649 0.002296 21 H 0.000019 -0.000173 -0.003932 -0.000193 0.002296 -0.041649 22 H -0.000003 -0.000003 -0.000004 -0.000004 -0.034085 -0.034085 23 H 0.000313 0.000313 0.000090 0.000090 -0.049626 -0.049626 19 20 21 22 23 1 C 0.001171 0.005960 0.000872 0.000368 0.001422 2 C 0.001171 0.000872 0.005960 0.000368 0.001422 3 C 0.000408 0.002838 -0.064674 -0.000444 0.002649 4 C 0.000408 -0.064674 0.002838 -0.000444 0.002649 5 C -0.059601 0.365725 -0.034798 0.003252 0.001235 6 C -0.059602 -0.034798 0.365725 0.003252 0.001235 7 C -0.000047 0.000491 0.000160 0.000014 -0.000086 8 C -0.000047 0.000160 0.000491 0.000014 -0.000086 9 H -0.000008 0.006535 -0.000441 0.000000 -0.000003 10 H 0.000002 -0.000230 0.000020 0.000000 0.000001 11 H -0.000008 -0.000441 0.006535 0.000000 -0.000003 12 H 0.000002 0.000020 -0.000230 0.000000 0.000001 13 H -0.000082 -0.000173 0.000019 -0.000003 0.000313 14 H -0.000082 0.000019 -0.000173 -0.000003 0.000313 15 H -0.000365 -0.000193 -0.003932 -0.000004 0.000090 16 H -0.000365 -0.003932 -0.000193 -0.000004 0.000090 17 O 0.264797 -0.041649 0.002296 -0.034085 -0.049626 18 O 0.264798 0.002296 -0.041649 -0.034085 -0.049626 19 C 4.639604 0.006309 0.006308 0.364983 0.358832 20 H 0.006309 0.627301 -0.005568 0.000260 -0.000527 21 H 0.006308 -0.005568 0.627300 0.000260 -0.000527 22 H 0.364983 0.000260 0.000260 0.627352 -0.069858 23 H 0.358832 -0.000527 -0.000527 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.113997 3 C -0.147984 4 C -0.147984 5 C 0.129724 6 C 0.129724 7 C -0.276459 8 C -0.276459 9 H 0.135870 10 H 0.146875 11 H 0.135870 12 H 0.146875 13 H 0.131078 14 H 0.131078 15 H 0.131865 16 H 0.131865 17 O -0.508716 18 O -0.508716 19 C 0.211413 20 H 0.133402 21 H 0.133402 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017081 3 C -0.016118 4 C -0.016119 5 C 0.263126 6 C 0.263126 7 C 0.006286 8 C 0.006286 17 O -0.508716 18 O -0.508716 19 C 0.476685 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7031 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= -0.0001 XXXZ= -5.4137 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066203059D+02 E-N=-2.515053770725D+03 KE= 4.960199761963D+02 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d)|C9H12O2|WLT113|22- Feb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt||0,1|C,-1.51 34539559,1.1906619346,0.0175173636|C,-1.5135093254,-0.1480868911,0.017 4212748|C,-1.61872925,-0.7731650233,-1.3542171756|C,-1.6186272158,1.81 59458322,-1.3540306638|C,-0.4507051347,1.2983107418,-2.2306156412|C,-0 .4507648157,-0.2554954366,-2.2307238907|C,-2.9246777933,-0.2564993882, -2.0270032284|C,-2.9246171232,1.2994796432,-2.0268901005|H,-2.98940407 04,1.6900960178,-3.0504212088|H,-3.7893605103,1.6912206886,-1.48292926 08|H,-2.9894947339,-0.6469622322,-3.050591037|H,-3.7894519412,-0.64825 20814,-1.4830995756|H,-1.4437887552,1.798982934,0.9152366776|H,-1.4438 936026,-0.7565430111,0.9150527856|H,-1.5998085883,-1.8664163657,-1.320 2337803|H,-1.5996199392,2.9091907414,-1.3198900598|O,0.8377369006,1.66 51505897,-1.7449420847|O,0.837647095,-0.622501038,-1.7450900819|C,1.45 79870083,0.521263391,-1.1927724065|H,-0.5462836145,1.709286467,-3.2432 84019|H,-0.5463652349,-0.6663231523,-3.2434500521|H,2.5171623328,0.521 242118,-1.4774241655|H,1.3614579679,0.5211968707,-0.0972726692||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.162e-009|RMSF=2.69 0e-005|Dipole=-0.6590024,0.0000218,0.0375728|Quadrupole=-0.6953592,-1. 3340934,2.0294526,-0.0001244,1.4608579,-0.0002682|PG=C01 [X(C9H12O2)]| |@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 12 minutes 8.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 10:24:11 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt.chk" ---------------------------------------------- wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5134539559,1.1906619346,0.0175173636 C,0,-1.5135093254,-0.1480868911,0.0174212748 C,0,-1.61872925,-0.7731650233,-1.3542171756 C,0,-1.6186272158,1.8159458322,-1.3540306638 C,0,-0.4507051347,1.2983107418,-2.2306156412 C,0,-0.4507648157,-0.2554954366,-2.2307238907 C,0,-2.9246777933,-0.2564993882,-2.0270032284 C,0,-2.9246171232,1.2994796432,-2.0268901005 H,0,-2.9894040704,1.6900960178,-3.0504212088 H,0,-3.7893605103,1.6912206886,-1.4829292608 H,0,-2.9894947339,-0.6469622322,-3.050591037 H,0,-3.7894519412,-0.6482520814,-1.4830995756 H,0,-1.4437887552,1.798982934,0.9152366776 H,0,-1.4438936026,-0.7565430111,0.9150527856 H,0,-1.5998085883,-1.8664163657,-1.3202337803 H,0,-1.5996199392,2.9091907414,-1.3198900598 O,0,0.8377369006,1.6651505897,-1.7449420847 O,0,0.837647095,-0.622501038,-1.7450900819 C,0,1.4579870083,0.521263391,-1.1927724065 H,0,-0.5462836145,1.709286467,-3.243284019 H,0,-0.5463652349,-0.6663231523,-3.2434500521 H,0,2.5171623328,0.521242118,-1.4774241655 H,0,1.3614579679,0.5211968707,-0.0972726692 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5493 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0939 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5538 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.425 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(6,18) 1.425 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.556 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.0974 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 121.5124 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4404 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 108.8344 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 108.2597 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 112.5825 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 106.0768 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 111.069 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 108.8345 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 108.2598 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 112.5825 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 106.0767 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(8,4,16) 111.0691 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.5188 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 113.7506 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 109.3555 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 104.9215 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 111.9964 calculate D2E/DX2 analytically ! ! A24 A(17,5,20) 107.2744 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,6,18) 113.7504 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 109.3557 calculate D2E/DX2 analytically ! ! A28 A(5,6,18) 104.9215 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 111.9965 calculate D2E/DX2 analytically ! ! A30 A(18,6,21) 107.2744 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 109.3728 calculate D2E/DX2 analytically ! ! A32 A(3,7,11) 109.5384 calculate D2E/DX2 analytically ! ! A33 A(3,7,12) 109.2239 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 110.8462 calculate D2E/DX2 analytically ! ! A35 A(8,7,12) 110.98 calculate D2E/DX2 analytically ! ! A36 A(11,7,12) 106.8328 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(4,8,9) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(4,8,10) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(7,8,10) 110.98 calculate D2E/DX2 analytically ! ! A42 A(9,8,10) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(6,18,19) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 108.8075 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 110.5275 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 108.8077 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9498 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -179.9497 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -57.1267 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 57.7488 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) -179.0753 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 122.8246 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,8) -122.2999 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,16) 0.8761 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) 57.1264 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -57.7491 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 179.075 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,6) -122.8246 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,7) 122.2999 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,15) -0.876 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) -54.2166 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,18) 62.8132 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) -177.2905 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) 62.0678 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,18) 179.0977 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,21) -61.006 calculate D2E/DX2 analytically ! ! D23 D(15,3,6,5) -177.8497 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,18) -60.8198 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,21) 59.0764 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,8) 54.7006 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,11) 176.3722 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,12) -66.9377 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) -61.971 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,11) 59.7006 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,12) 176.3907 calculate D2E/DX2 analytically ! ! D32 D(15,3,7,8) 178.7878 calculate D2E/DX2 analytically ! ! D33 D(15,3,7,11) -59.5407 calculate D2E/DX2 analytically ! ! D34 D(15,3,7,12) 57.1495 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 54.2163 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,17) -62.8137 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,20) 177.29 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -62.0682 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,17) -179.0981 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) 61.0055 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 177.8494 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,17) 60.8194 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,20) -59.0769 calculate D2E/DX2 analytically ! ! D44 D(1,4,8,7) -54.7007 calculate D2E/DX2 analytically ! ! D45 D(1,4,8,9) -176.3722 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,10) 66.9377 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) 61.9709 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,9) -59.7006 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,10) -176.3907 calculate D2E/DX2 analytically ! ! D50 D(16,4,8,7) -178.7879 calculate D2E/DX2 analytically ! ! D51 D(16,4,8,9) 59.5406 calculate D2E/DX2 analytically ! ! D52 D(16,4,8,10) -57.1496 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,18) -122.4581 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 121.4965 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,3) 122.4588 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,18) 0.0005 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,21) -116.0449 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) -121.4957 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,18) 116.0459 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.0005 calculate D2E/DX2 analytically ! ! D62 D(4,5,17,19) 106.8082 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -12.8634 calculate D2E/DX2 analytically ! ! D64 D(20,5,17,19) -132.125 calculate D2E/DX2 analytically ! ! D65 D(3,6,18,19) -106.8089 calculate D2E/DX2 analytically ! ! D66 D(5,6,18,19) 12.8626 calculate D2E/DX2 analytically ! ! D67 D(21,6,18,19) 132.1243 calculate D2E/DX2 analytically ! ! D68 D(3,7,8,4) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,9) 120.8797 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,10) -120.573 calculate D2E/DX2 analytically ! ! D71 D(11,7,8,4) -120.8796 calculate D2E/DX2 analytically ! ! D72 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D73 D(11,7,8,10) 118.5473 calculate D2E/DX2 analytically ! ! D74 D(12,7,8,4) 120.5731 calculate D2E/DX2 analytically ! ! D75 D(12,7,8,9) -118.5472 calculate D2E/DX2 analytically ! ! D76 D(12,7,8,10) 0.0 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 21.4771 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 139.4506 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -99.5667 calculate D2E/DX2 analytically ! ! D80 D(6,18,19,17) -21.4768 calculate D2E/DX2 analytically ! ! D81 D(6,18,19,22) -139.4502 calculate D2E/DX2 analytically ! ! D82 D(6,18,19,23) 99.567 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 -1.513454 1.190662 0.017517 2 6 0 -1.513509 -0.148087 0.017421 3 6 0 -1.618729 -0.773165 -1.354217 4 6 0 -1.618627 1.815946 -1.354031 5 6 0 -0.450705 1.298311 -2.230616 6 6 0 -0.450765 -0.255495 -2.230724 7 6 0 -2.924678 -0.256499 -2.027003 8 6 0 -2.924617 1.299480 -2.026890 9 1 0 -2.989404 1.690096 -3.050421 10 1 0 -3.789361 1.691221 -1.482929 11 1 0 -2.989495 -0.646962 -3.050591 12 1 0 -3.789452 -0.648252 -1.483100 13 1 0 -1.443789 1.798983 0.915237 14 1 0 -1.443894 -0.756543 0.915053 15 1 0 -1.599809 -1.866416 -1.320234 16 1 0 -1.599620 2.909191 -1.319890 17 8 0 0.837737 1.665151 -1.744942 18 8 0 0.837647 -0.622501 -1.745090 19 6 0 1.457987 0.521263 -1.192772 20 1 0 -0.546284 1.709286 -3.243284 21 1 0 -0.546365 -0.666323 -3.243450 22 1 0 2.517162 0.521242 -1.477424 23 1 0 1.361458 0.521197 -0.097273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589111 0.000000 5 C 2.489001 2.876680 2.534436 1.549319 0.000000 6 C 2.876677 2.489000 1.549318 2.534435 1.553806 7 C 2.875047 2.486528 1.557269 2.540411 2.929067 8 C 2.486529 2.875045 2.540411 1.557269 2.482286 9 H 3.440946 3.868958 3.289911 2.184630 2.696399 10 H 2.771579 3.288404 3.286549 2.178131 3.443840 11 H 3.868960 3.440946 2.184630 3.289910 3.301802 12 H 3.288407 2.771578 2.178130 3.286550 3.936384 13 H 1.086650 2.145231 3.434672 2.276056 3.336656 14 H 2.145231 1.086650 2.276056 3.434672 3.886396 15 H 3.338078 2.179318 1.093943 3.682565 3.487798 16 H 2.179317 3.338078 3.682565 1.093943 2.178155 17 O 2.976491 3.452841 3.483142 2.491842 1.424968 18 O 3.452828 2.976483 2.491840 3.483136 2.363283 19 C 3.277554 3.277558 3.341825 3.341820 2.307385 20 H 3.440525 3.875250 3.298678 2.174989 1.097057 21 H 3.875250 3.440526 2.174990 3.298683 2.212413 22 H 4.350729 4.350733 4.335466 4.335463 3.159014 23 H 2.954061 2.954070 3.483791 3.483780 2.904995 6 7 8 9 10 6 C 0.000000 7 C 2.482287 0.000000 8 C 2.929068 1.555979 0.000000 9 H 3.301805 2.200184 1.097449 0.000000 10 H 3.936384 2.199388 1.094137 1.759819 0.000000 11 H 2.696401 1.097449 2.200184 2.337058 2.926508 12 H 3.443840 1.094137 2.199388 2.926507 2.339473 13 H 3.886392 3.882630 3.331436 4.257608 3.356266 14 H 3.336655 3.331435 3.882628 4.909137 4.152479 15 H 2.178155 2.201507 3.503909 4.192053 4.180597 16 H 3.487797 3.503909 2.201508 2.532278 2.510975 17 O 2.363282 4.234154 3.790583 4.043749 4.634583 18 O 1.424970 3.790583 4.234153 4.658145 5.179888 19 C 2.307386 4.528643 4.528641 4.959467 5.384018 20 H 2.212413 3.316687 2.702596 2.450796 3.690084 21 H 1.097057 2.702604 3.316697 3.399766 4.378866 22 H 3.159015 5.524540 5.524539 5.844896 6.414134 23 H 2.904999 4.764413 4.764408 5.386781 5.460763 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 4.909139 4.152483 0.000000 14 H 4.257608 3.356264 2.555526 0.000000 15 H 2.532278 2.510973 4.296140 2.500527 0.000000 16 H 4.192052 4.180598 2.500527 4.296141 4.775607 17 O 4.658142 5.179891 3.507110 4.259813 4.312073 18 O 4.043754 4.634582 4.259797 3.507101 2.769299 19 C 4.959469 5.384020 3.807436 3.807444 3.881672 20 H 3.399753 4.378856 4.255215 4.917091 4.194483 21 H 2.450806 3.690091 4.917090 4.255214 2.499745 22 H 5.844898 6.414135 4.800685 4.800692 4.761835 23 H 5.386787 5.460769 3.244583 3.244599 3.995676 16 17 18 19 20 16 H 0.000000 17 O 2.769298 0.000000 18 O 4.312066 2.287652 0.000000 19 C 3.881664 1.413534 1.413532 0.000000 20 H 2.499746 2.040218 3.097916 3.103723 0.000000 21 H 4.194488 3.097908 2.040219 3.103718 2.375610 22 H 4.761829 2.049527 2.049528 1.096758 3.730203 23 H 3.995659 2.073096 2.073096 1.099744 3.866319 21 22 23 21 H 0.000000 22 H 3.730196 0.000000 23 H 3.866319 1.800131 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 0.632215 -0.669364 1.479906 2 6 0 0.632221 0.669385 1.479896 3 6 0 0.731378 1.294556 0.107849 4 6 0 0.731373 -1.294555 0.107867 5 6 0 -0.440417 -0.776907 -0.763534 6 6 0 -0.440415 0.776900 -0.763541 7 6 0 2.034371 0.777983 -0.570714 8 6 0 2.034368 -0.777996 -0.570702 9 1 0 2.094663 -1.168544 -1.594534 10 1 0 2.901513 -1.169740 -0.030579 11 1 0 2.094666 1.168514 -1.594552 12 1 0 2.901517 1.169732 -0.030597 13 1 0 0.566526 -1.277746 2.377883 14 1 0 0.566535 1.277780 2.377865 15 1 0 0.712567 2.387804 0.141986 16 1 0 0.712556 -2.387803 0.142020 17 8 0 -1.726694 -1.143826 -0.272217 18 8 0 -1.726690 1.143826 -0.272216 19 6 0 -2.344550 0.000002 0.282753 20 1 0 -0.349282 -1.187813 -1.776640 21 1 0 -0.349289 1.187797 -1.776652 22 1 0 -3.404968 0.000002 0.002767 23 1 0 -2.243199 0.000001 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622975 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066203059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Endo\wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 43 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-13 8.07D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 393 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 0.360505 -0.026687 -0.028431 2 C 0.664726 4.941697 0.360505 -0.045469 -0.028432 -0.026687 3 C -0.045469 0.360505 5.082383 0.008009 -0.048107 0.343219 4 C 0.360505 -0.045469 0.008009 5.082384 0.343218 -0.048107 5 C -0.026687 -0.028432 -0.048107 0.343218 4.892629 0.331143 6 C -0.028431 -0.026687 0.343219 -0.048107 0.331143 4.892630 7 C -0.030771 -0.029883 0.327552 -0.043914 -0.016249 -0.033795 8 C -0.029883 -0.030771 -0.043914 0.327552 -0.033795 -0.016249 9 H 0.005205 0.000968 0.001133 -0.036319 -0.005205 0.001435 10 H -0.004543 0.002201 0.001518 -0.025572 0.003783 0.000220 11 H 0.000968 0.005205 -0.036319 0.001133 0.001435 -0.005205 12 H 0.002201 -0.004543 -0.025572 0.001518 0.000220 0.003783 13 H 0.367828 -0.047095 0.005446 -0.042708 0.002309 0.000063 14 H -0.047095 0.367828 -0.042708 0.005446 0.000063 0.002309 15 H 0.006232 -0.036686 0.369219 0.000148 0.005480 -0.037270 16 H -0.036686 0.006232 0.000148 0.369219 -0.037270 0.005480 17 O 0.005344 -0.000935 0.000024 -0.049862 0.246286 -0.036360 18 O -0.000935 0.005344 -0.049862 0.000023 -0.036360 0.246286 19 C 0.001171 0.001171 0.000408 0.000408 -0.059601 -0.059602 20 H 0.005960 0.000872 0.002838 -0.064674 0.365725 -0.034798 21 H 0.000872 0.005960 -0.064674 0.002838 -0.034798 0.365725 22 H 0.000368 0.000368 -0.000444 -0.000444 0.003252 0.003252 23 H 0.001422 0.001422 0.002649 0.002649 0.001235 0.001235 7 8 9 10 11 12 1 C -0.030771 -0.029883 0.005205 -0.004543 0.000968 0.002201 2 C -0.029883 -0.030771 0.000968 0.002201 0.005205 -0.004543 3 C 0.327552 -0.043914 0.001133 0.001518 -0.036319 -0.025572 4 C -0.043914 0.327552 -0.036319 -0.025572 0.001133 0.001518 5 C -0.016249 -0.033795 -0.005205 0.003783 0.001435 0.000220 6 C -0.033795 -0.016249 0.001435 0.000220 -0.005205 0.003783 7 C 5.111681 0.351543 -0.032473 -0.030269 0.360620 0.367223 8 C 0.351543 5.111681 0.360620 0.367222 -0.032473 -0.030269 9 H -0.032473 0.360620 0.605968 -0.036783 -0.008683 0.004279 10 H -0.030269 0.367222 -0.036783 0.583397 0.004279 -0.009863 11 H 0.360620 -0.032473 -0.008683 0.004279 0.605968 -0.036783 12 H 0.367223 -0.030269 0.004279 -0.009863 -0.036783 0.583397 13 H -0.000116 0.003026 -0.000170 0.000506 0.000018 -0.000009 14 H 0.003026 -0.000116 0.000018 -0.000009 -0.000170 0.000506 15 H -0.036562 0.005288 -0.000157 -0.000133 -0.001858 -0.002562 16 H 0.005288 -0.036562 -0.001858 -0.002562 -0.000157 -0.000133 17 O 0.000215 0.002811 0.000069 -0.000061 0.000001 0.000001 18 O 0.002811 0.000215 0.000001 0.000001 0.000069 -0.000061 19 C -0.000047 -0.000047 -0.000008 0.000002 -0.000008 0.000002 20 H 0.000491 0.000160 0.006535 -0.000230 -0.000441 0.000020 21 H 0.000160 0.000491 -0.000441 0.000020 0.006535 -0.000230 22 H 0.000014 0.000014 0.000000 0.000000 0.000000 0.000000 23 H -0.000086 -0.000086 -0.000003 0.000001 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.367828 -0.047095 0.006232 -0.036686 0.005344 -0.000935 2 C -0.047095 0.367828 -0.036686 0.006232 -0.000935 0.005344 3 C 0.005446 -0.042708 0.369219 0.000148 0.000024 -0.049862 4 C -0.042708 0.005446 0.000148 0.369219 -0.049862 0.000023 5 C 0.002309 0.000063 0.005480 -0.037270 0.246286 -0.036360 6 C 0.000063 0.002309 -0.037270 0.005480 -0.036360 0.246286 7 C -0.000116 0.003026 -0.036562 0.005288 0.000215 0.002811 8 C 0.003026 -0.000116 0.005288 -0.036562 0.002811 0.000215 9 H -0.000170 0.000018 -0.000157 -0.001858 0.000069 0.000001 10 H 0.000506 -0.000009 -0.000133 -0.002562 -0.000061 0.000001 11 H 0.000018 -0.000170 -0.001858 -0.000157 0.000001 0.000069 12 H -0.000009 0.000506 -0.002562 -0.000133 0.000001 -0.000061 13 H 0.592201 -0.006758 -0.000137 -0.005661 0.000132 -0.000027 14 H -0.006758 0.592201 -0.005661 -0.000137 -0.000027 0.000132 15 H -0.000137 -0.005661 0.606830 0.000001 -0.000065 0.000432 16 H -0.005661 -0.000137 0.000001 0.606830 0.000432 -0.000065 17 O 0.000132 -0.000027 -0.000065 0.000432 8.247638 -0.048661 18 O -0.000027 0.000132 0.000432 -0.000065 -0.048661 8.247638 19 C -0.000082 -0.000082 -0.000365 -0.000365 0.264797 0.264798 20 H -0.000173 0.000019 -0.000193 -0.003932 -0.041649 0.002296 21 H 0.000019 -0.000173 -0.003932 -0.000193 0.002296 -0.041649 22 H -0.000003 -0.000003 -0.000004 -0.000004 -0.034085 -0.034085 23 H 0.000313 0.000313 0.000090 0.000090 -0.049626 -0.049626 19 20 21 22 23 1 C 0.001171 0.005960 0.000872 0.000368 0.001422 2 C 0.001171 0.000872 0.005960 0.000368 0.001422 3 C 0.000408 0.002838 -0.064674 -0.000444 0.002649 4 C 0.000408 -0.064674 0.002838 -0.000444 0.002649 5 C -0.059601 0.365725 -0.034798 0.003252 0.001235 6 C -0.059602 -0.034798 0.365725 0.003252 0.001235 7 C -0.000047 0.000491 0.000160 0.000014 -0.000086 8 C -0.000047 0.000160 0.000491 0.000014 -0.000086 9 H -0.000008 0.006535 -0.000441 0.000000 -0.000003 10 H 0.000002 -0.000230 0.000020 0.000000 0.000001 11 H -0.000008 -0.000441 0.006535 0.000000 -0.000003 12 H 0.000002 0.000020 -0.000230 0.000000 0.000001 13 H -0.000082 -0.000173 0.000019 -0.000003 0.000313 14 H -0.000082 0.000019 -0.000173 -0.000003 0.000313 15 H -0.000365 -0.000193 -0.003932 -0.000004 0.000090 16 H -0.000365 -0.003932 -0.000193 -0.000004 0.000090 17 O 0.264797 -0.041649 0.002296 -0.034085 -0.049626 18 O 0.264798 0.002296 -0.041649 -0.034085 -0.049626 19 C 4.639604 0.006309 0.006308 0.364983 0.358832 20 H 0.006309 0.627301 -0.005568 0.000260 -0.000527 21 H 0.006308 -0.005568 0.627300 0.000260 -0.000527 22 H 0.364983 0.000260 0.000260 0.627353 -0.069858 23 H 0.358832 -0.000527 -0.000527 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.113997 3 C -0.147983 4 C -0.147984 5 C 0.129724 6 C 0.129724 7 C -0.276459 8 C -0.276459 9 H 0.135870 10 H 0.146875 11 H 0.135870 12 H 0.146875 13 H 0.131078 14 H 0.131078 15 H 0.131865 16 H 0.131865 17 O -0.508716 18 O -0.508716 19 C 0.211413 20 H 0.133402 21 H 0.133402 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017081 3 C -0.016118 4 C -0.016118 5 C 0.263126 6 C 0.263126 7 C 0.006286 8 C 0.006286 17 O -0.508716 18 O -0.508716 19 C 0.476685 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049086 4 C 0.049084 5 C 0.434935 6 C 0.434933 7 C 0.091033 8 C 0.091033 9 H -0.042335 10 H -0.040329 11 H -0.042335 12 H -0.040329 13 H 0.011830 14 H 0.011830 15 H -0.043183 16 H -0.043183 17 O -0.688287 18 O -0.688288 19 C 0.839485 20 H -0.070861 21 H -0.070862 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023270 3 C 0.005903 4 C 0.005901 5 C 0.364073 6 C 0.364072 7 C 0.008369 8 C 0.008369 17 O -0.688287 18 O -0.688288 19 C 0.666430 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7032 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= -0.0001 XXXZ= -5.4137 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066203059D+02 E-N=-2.515053768241D+03 KE= 4.960199753168D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8818 -0.0009 -0.0007 -0.0004 8.7552 9.7007 Low frequencies --- 82.0108 179.8672 221.6562 Diagonal vibrational polarizability: 11.8387213 3.6652747 7.4612040 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 -- 82.0106 179.8626 221.6558 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1525 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 0.07 0.00 0.02 -0.03 -0.07 -0.02 2 6 -0.06 -0.12 0.03 0.07 0.00 0.02 0.03 -0.07 0.02 3 6 -0.06 -0.03 0.07 0.03 0.00 0.02 0.00 -0.01 0.04 4 6 0.06 -0.03 -0.07 0.03 0.00 0.02 0.00 -0.01 -0.04 5 6 -0.03 -0.04 0.05 0.00 0.00 0.05 0.01 0.04 -0.02 6 6 0.03 -0.04 -0.05 0.00 0.00 0.05 -0.01 0.04 0.02 7 6 0.00 0.07 0.11 -0.01 0.00 -0.05 -0.08 0.00 -0.13 8 6 0.00 0.07 -0.11 -0.01 0.00 -0.05 0.08 0.00 0.13 9 1 -0.10 0.22 -0.17 -0.06 0.00 -0.05 0.38 -0.17 0.22 10 1 0.05 0.00 -0.25 0.02 0.00 -0.09 -0.01 0.19 0.42 11 1 0.10 0.22 0.17 -0.06 0.00 -0.05 -0.38 -0.17 -0.22 12 1 -0.05 0.00 0.25 0.02 0.00 -0.09 0.01 0.19 -0.42 13 1 0.10 -0.17 -0.07 0.10 0.00 0.02 -0.04 -0.09 -0.04 14 1 -0.10 -0.17 0.07 0.10 0.00 0.02 0.04 -0.09 0.04 15 1 -0.12 -0.04 0.13 0.03 0.00 0.02 0.01 -0.01 0.08 16 1 0.12 -0.04 -0.13 0.03 0.00 0.02 -0.01 -0.01 -0.08 17 8 0.04 0.03 0.28 0.02 -0.02 0.07 0.03 0.02 0.05 18 8 -0.04 0.03 -0.28 0.02 0.02 0.07 -0.03 0.02 -0.05 19 6 0.00 0.15 0.00 -0.19 0.00 -0.21 0.00 0.03 0.00 20 1 -0.18 -0.10 0.05 0.00 0.02 0.04 -0.03 0.06 -0.03 21 1 0.18 -0.10 -0.05 0.00 -0.02 0.04 0.03 0.06 0.03 22 1 0.00 0.06 0.00 -0.09 0.00 -0.62 0.00 -0.01 0.00 23 1 0.00 0.40 0.00 -0.64 0.00 -0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0779 340.8099 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9129 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 4 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 5 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 6 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 7 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 8 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 9 1 -0.21 0.00 -0.05 -0.16 -0.12 -0.06 0.34 0.00 0.15 10 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 11 1 -0.21 0.00 -0.05 0.16 -0.12 0.06 0.34 0.00 0.15 12 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 13 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 14 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 15 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 16 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 17 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 18 8 -0.10 -0.02 -0.19 -0.21 -0.04 -0.10 -0.07 0.00 0.01 19 6 0.01 0.00 -0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 20 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 21 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 22 1 -0.04 0.00 0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 23 1 0.25 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3576 482.8098 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 5 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 6 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 7 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 8 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 9 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 10 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 11 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 12 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 13 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 14 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 15 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 16 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 17 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 18 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 19 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 20 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 22 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9138 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 2 6 0.04 0.01 -0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 3 6 0.02 0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 4 6 0.02 -0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 5 6 0.08 -0.05 0.19 -0.06 0.09 0.06 0.04 0.01 0.05 6 6 0.08 0.05 0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 7 6 -0.12 0.04 0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 8 6 -0.12 -0.04 0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 9 1 0.04 0.03 0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 10 1 -0.09 0.09 0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 11 1 0.04 -0.03 0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 12 1 -0.09 -0.09 0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 13 1 -0.23 0.22 -0.10 0.38 -0.09 0.10 0.66 0.03 0.05 14 1 -0.23 -0.22 -0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 15 1 0.06 0.30 0.04 0.13 0.06 0.16 -0.01 0.03 0.01 16 1 0.06 -0.30 0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 17 8 -0.01 0.01 -0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 18 8 -0.01 -0.01 -0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 19 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 20 1 0.07 0.17 0.10 0.00 0.05 0.08 0.02 0.05 0.03 21 1 0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3303 791.6755 812.5854 Red. masses -- 7.1269 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8485 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 2 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 3 6 -0.02 -0.05 -0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 4 6 -0.02 0.05 -0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 5 6 0.08 0.14 -0.03 0.02 0.08 0.15 -0.03 0.20 0.09 6 6 0.08 -0.14 -0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 7 6 -0.06 0.00 0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 8 6 -0.06 0.00 0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 9 1 -0.01 -0.01 0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 10 1 -0.08 0.02 0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 11 1 -0.01 0.01 0.03 0.31 0.24 0.05 -0.06 0.03 0.09 12 1 -0.08 -0.02 0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 13 1 -0.36 -0.03 -0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 14 1 -0.36 0.03 -0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 15 1 -0.13 -0.05 -0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 16 1 -0.13 0.05 -0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 17 8 0.05 0.40 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 18 8 0.05 -0.40 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 19 6 -0.15 0.00 0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 20 1 0.00 0.01 0.02 0.11 0.23 0.09 -0.06 0.23 0.09 21 1 0.00 -0.01 0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 22 1 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7070 859.3931 865.8220 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1444 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 5 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 6 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 7 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 8 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 9 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 10 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 11 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 12 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 13 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 14 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 15 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 16 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 17 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 18 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 20 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 21 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2203 959.8048 971.3697 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2330 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.03 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 5 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 6 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 7 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 8 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.02 0.00 0.00 9 1 0.42 0.12 -0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 10 1 -0.09 0.10 0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 11 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 12 1 0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 13 1 -0.08 0.08 0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 14 1 0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 15 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 16 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 17 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 18 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 19 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 20 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 21 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 22 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5425 999.6209 1003.2438 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1178 9.9720 3.6477 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 2 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 3 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 5 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 6 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 7 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 8 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 9 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 10 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 11 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 12 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 13 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 14 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 15 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 16 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 17 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 18 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 19 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 20 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 21 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 22 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6204 1055.8820 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1458 8.9823 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 4 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 5 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 6 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 7 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 8 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 9 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 10 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 11 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 12 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 13 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 14 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 15 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 16 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 17 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 18 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 19 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 21 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7010 1114.8396 1140.4490 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0134 0.1833 165.7555 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.00 0.00 2 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 0.01 0.00 0.00 3 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 -0.03 0.00 0.00 4 6 -0.06 0.02 0.01 0.03 0.01 0.11 -0.03 0.00 0.00 5 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 -0.10 -0.05 0.03 6 6 -0.37 -0.03 0.19 0.02 0.03 0.05 -0.10 0.05 0.03 7 6 0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 8 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 9 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 0.03 0.02 -0.02 10 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 -0.07 -0.14 0.03 11 1 0.00 0.05 0.01 -0.26 -0.10 0.05 0.03 -0.02 -0.02 12 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 -0.07 0.14 0.03 13 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 -0.02 -0.03 -0.02 14 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 -0.02 0.03 -0.02 15 1 0.25 0.02 0.03 -0.17 0.02 -0.44 0.23 0.00 0.19 16 1 -0.25 0.02 -0.03 0.17 0.02 0.44 0.23 0.00 0.19 17 8 -0.18 0.08 0.11 0.00 0.00 0.02 0.11 -0.05 -0.11 18 8 0.18 0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 -0.11 19 6 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 0.24 20 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 0.22 -0.08 21 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 -0.22 -0.08 22 1 0.00 0.12 0.00 0.00 0.07 0.00 0.09 0.00 -0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9760 1195.8860 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5715 14.4130 112.9493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 5 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 6 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 7 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 8 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 9 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 10 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 11 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 12 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 13 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 14 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 15 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 16 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 17 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 18 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 19 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 20 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 21 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 22 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 23 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2296 1223.0187 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 4 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 5 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 6 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 7 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 8 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 9 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 10 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 11 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 12 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 13 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 14 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 15 1 -0.21 -0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 16 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 17 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 18 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 19 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 20 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 21 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 22 1 0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 -0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8315 1284.1749 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 -0.02 2 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.02 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 -0.01 -0.04 4 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 -0.01 0.04 5 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 -0.03 0.08 -0.07 6 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 0.03 0.08 0.07 7 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 0.01 -0.03 -0.01 8 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 -0.01 -0.03 0.01 9 1 0.15 0.10 -0.06 0.17 0.42 -0.09 0.13 0.18 -0.06 10 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 0.01 -0.01 -0.01 11 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 -0.13 0.18 0.06 12 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 -0.01 -0.01 0.01 13 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 0.03 -0.01 14 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 0.03 0.01 15 1 0.14 0.06 -0.22 0.38 0.02 -0.26 -0.20 -0.02 0.13 16 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 0.20 -0.02 -0.13 17 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 18 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 19 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 0.01 -0.56 0.20 21 1 0.19 0.24 0.13 0.11 -0.03 0.00 -0.01 -0.56 -0.20 22 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.04 0.00 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.20 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9295 1359.2494 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 2 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 4 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 5 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 6 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 7 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 8 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 9 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 10 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.32 0.11 11 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 12 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 13 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 14 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 15 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 16 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 17 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 18 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 21 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 22 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1235 1377.1699 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 2 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 3 6 -0.01 0.02 0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 4 6 0.01 0.02 -0.02 0.06 0.00 0.02 -0.01 0.04 0.11 5 6 -0.05 0.00 -0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 6 6 0.05 0.00 0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 7 6 0.02 -0.02 -0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 8 6 -0.02 -0.02 0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 9 1 0.04 0.05 -0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 10 1 0.07 0.11 -0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 11 1 -0.04 0.05 0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 12 1 -0.07 0.11 0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 13 1 -0.02 0.31 0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 14 1 0.02 0.31 -0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 15 1 -0.01 0.02 -0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 16 1 0.01 0.02 0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 17 8 -0.03 0.02 0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 18 8 0.03 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.53 0.02 0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 21 1 -0.53 0.02 -0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 22 1 0.00 -0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9339 1457.1121 1517.7674 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.04 -0.09 0.01 0.00 -0.01 0.01 0.01 -0.01 4 6 -0.01 0.04 0.09 -0.01 0.00 0.01 -0.01 0.01 0.01 5 6 0.04 -0.04 0.01 0.05 0.02 -0.01 0.01 0.00 0.00 6 6 -0.04 -0.04 -0.01 -0.05 0.02 0.01 -0.01 0.00 0.00 7 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 8 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 9 1 0.08 0.19 -0.07 -0.01 0.02 -0.01 0.42 -0.24 0.13 10 1 0.01 0.07 0.04 -0.02 0.00 0.03 0.13 -0.24 -0.41 11 1 -0.08 0.19 0.07 0.01 0.02 0.01 -0.42 -0.24 -0.13 12 1 -0.01 0.07 -0.04 0.02 0.00 -0.03 -0.13 -0.24 0.41 13 1 -0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 14 1 0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 15 1 0.00 0.04 0.23 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 0.00 0.04 -0.23 0.04 0.00 0.01 0.01 0.01 -0.01 17 8 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 -0.35 0.18 -0.10 -0.21 -0.08 0.01 -0.04 0.01 -0.01 21 1 0.35 0.18 0.10 0.21 -0.08 -0.01 0.04 0.01 0.01 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6857 1693.7267 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5877 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 7 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 10 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 11 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 12 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 15 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 16 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 21 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 22 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0856 3042.4285 3046.0016 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7854 1.1419 32.8134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 6 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 7 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.02 0.03 8 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.03 9 1 0.00 0.00 0.00 -0.02 0.17 0.46 -0.02 0.15 0.42 10 1 0.00 0.00 0.00 -0.13 0.06 -0.10 -0.14 0.06 -0.10 11 1 0.00 0.00 0.00 0.02 0.17 -0.46 0.02 0.15 -0.42 12 1 0.00 0.00 0.00 0.13 0.06 0.10 0.14 0.06 0.10 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 -0.03 0.19 0.47 21 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 0.03 0.19 -0.47 22 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9042 3061.7868 3075.8336 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0151 102.5496 88.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 6 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 7 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 8 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 9 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 -0.01 -0.02 10 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 0.02 -0.01 0.01 11 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 0.01 -0.02 12 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 16 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.08 0.00 0.05 20 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 0.01 -0.05 -0.12 21 1 0.03 0.16 -0.37 0.04 0.21 -0.50 0.01 0.05 -0.12 22 1 0.06 0.00 0.02 0.16 0.00 0.04 -0.89 0.00 -0.25 23 1 0.00 0.00 0.05 0.01 0.00 0.10 -0.02 0.00 -0.31 58 59 60 A A A Frequencies -- 3093.4876 3098.4027 3099.9980 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4500 68.3976 10.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 8 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 9 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 10 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 11 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 12 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 13 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 14 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 15 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 16 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 21 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2458 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 14 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 15 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 16 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378861552.736071703.80691 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150375D-76 -76.822824 -176.891090 Total V=0 0.147909D+16 15.169994 34.930203 Vib (Bot) 0.372539D-90 -90.428828 -208.220072 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111674D+01 0.047953 0.110416 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885552D+00 -0.052786 -0.121544 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366429D+02 1.563990 3.601221 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172357D+01 0.236428 0.544396 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416707 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001017 -0.000043778 0.000021375 2 6 0.000001522 0.000043685 0.000021181 3 6 0.000002114 -0.000024198 -0.000058734 4 6 0.000002485 0.000024211 -0.000058937 5 6 -0.000056530 -0.000082018 -0.000014506 6 6 -0.000055521 0.000081852 -0.000014108 7 6 -0.000011662 -0.000031862 0.000011099 8 6 -0.000011553 0.000031863 0.000011109 9 1 0.000003083 -0.000002634 0.000004481 10 1 0.000009773 -0.000003207 -0.000003606 11 1 0.000003105 0.000002655 0.000004480 12 1 0.000009760 0.000003232 -0.000003674 13 1 0.000001132 0.000011058 0.000005479 14 1 0.000001162 -0.000011015 0.000005502 15 1 0.000002372 0.000015281 0.000005314 16 1 0.000002318 -0.000015243 0.000005314 17 8 0.000045762 -0.000012294 0.000043967 18 8 0.000044985 0.000011768 0.000043317 19 6 -0.000004307 0.000000854 -0.000061326 20 1 -0.000008354 -0.000006942 0.000005192 21 1 -0.000008542 0.000006896 0.000005129 22 1 0.000015801 -0.000000114 0.000024703 23 1 0.000010077 -0.000000051 -0.000002752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082018 RMS 0.000026895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066664 RMS 0.000011618 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014965 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R9 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R12 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R13 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R14 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R15 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R16 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R17 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R18 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R19 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A8 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A10 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A13 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A16 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A19 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A20 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A21 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A22 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A23 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A24 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A27 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A28 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A29 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A32 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A33 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A34 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A35 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A36 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D3 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D6 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D7 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D8 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D9 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D10 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D11 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D12 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D13 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D14 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D15 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D16 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D17 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D18 1.09630 0.00000 0.00000 0.00003 0.00003 1.09633 D19 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D20 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D21 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D22 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D23 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D24 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D25 1.03108 0.00000 0.00000 0.00009 0.00009 1.03116 D26 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D27 3.07827 0.00000 0.00000 0.00000 0.00000 3.07828 D28 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D29 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D30 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D31 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D32 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D33 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D34 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D35 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D36 -1.09631 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D37 3.09429 0.00000 0.00000 0.00003 0.00003 3.09433 D38 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D39 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D40 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D41 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D42 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D43 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D44 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D45 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D46 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D47 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D48 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D49 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D50 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D51 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D52 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.13730 0.00000 0.00000 0.00005 0.00005 -2.13724 D55 2.12051 0.00000 0.00000 0.00000 0.00000 2.12052 D56 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -2.02537 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D59 -2.12050 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D60 2.02538 0.00000 0.00000 0.00004 0.00004 2.02542 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D63 -0.22451 0.00000 0.00000 0.00040 0.00040 -0.22410 D64 -2.30602 0.00001 0.00000 0.00039 0.00039 -2.30562 D65 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D66 0.22449 0.00000 0.00000 -0.00039 -0.00039 0.22410 D67 2.30600 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37485 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D79 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43386 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73777 0.00000 0.00000 0.00061 0.00061 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.092397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0939 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0939 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5538 -DE/DX = -0.0001 ! ! R13 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R14 R(5,20) 1.0971 -DE/DX = 0.0 ! ! R15 R(6,18) 1.425 -DE/DX = 0.0001 ! ! R16 R(6,21) 1.0971 -DE/DX = 0.0 ! ! R17 R(7,8) 1.556 -DE/DX = 0.0 ! ! R18 R(7,11) 1.0974 -DE/DX = 0.0 ! ! R19 R(7,12) 1.0941 -DE/DX = 0.0 ! ! R20 R(8,9) 1.0974 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0941 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,13) 124.0472 -DE/DX = 0.0 ! ! A3 A(4,1,13) 121.5124 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,6) 108.8344 -DE/DX = 0.0 ! ! A8 A(2,3,7) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,15) 112.5825 -DE/DX = 0.0 ! ! A10 A(6,3,7) 106.0768 -DE/DX = 0.0 ! ! A11 A(6,3,15) 109.7826 -DE/DX = 0.0 ! ! A12 A(7,3,15) 111.069 -DE/DX = 0.0 ! ! A13 A(1,4,5) 108.8345 -DE/DX = 0.0 ! ! A14 A(1,4,8) 108.2598 -DE/DX = 0.0 ! ! A15 A(1,4,16) 112.5825 -DE/DX = 0.0 ! ! A16 A(5,4,8) 106.0767 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(8,4,16) 111.0691 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5188 -DE/DX = 0.0 ! ! A20 A(4,5,17) 113.7506 -DE/DX = 0.0 ! ! A21 A(4,5,20) 109.3555 -DE/DX = 0.0 ! ! A22 A(6,5,17) 104.9215 -DE/DX = 0.0 ! ! A23 A(6,5,20) 111.9964 -DE/DX = 0.0 ! ! A24 A(17,5,20) 107.2744 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,6,18) 113.7504 -DE/DX = 0.0 ! ! A27 A(3,6,21) 109.3557 -DE/DX = 0.0 ! ! A28 A(5,6,18) 104.9215 -DE/DX = 0.0 ! ! A29 A(5,6,21) 111.9965 -DE/DX = 0.0 ! ! A30 A(18,6,21) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,7,8) 109.3728 -DE/DX = 0.0 ! ! A32 A(3,7,11) 109.5384 -DE/DX = 0.0 ! ! A33 A(3,7,12) 109.2239 -DE/DX = 0.0 ! ! A34 A(8,7,11) 110.8462 -DE/DX = 0.0 ! ! A35 A(8,7,12) 110.98 -DE/DX = 0.0 ! ! A36 A(11,7,12) 106.8328 -DE/DX = 0.0 ! ! A37 A(4,8,7) 109.3728 -DE/DX = 0.0 ! ! A38 A(4,8,9) 109.5384 -DE/DX = 0.0 ! ! A39 A(4,8,10) 109.2239 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.8462 -DE/DX = 0.0 ! ! A41 A(7,8,10) 110.98 -DE/DX = 0.0 ! ! A42 A(9,8,10) 106.8328 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.7575 -DE/DX = 0.0 ! ! A44 A(6,18,19) 108.7576 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.0349 -DE/DX = 0.0 ! ! A46 A(17,19,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(17,19,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(18,19,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,19,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9498 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.9497 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -57.1267 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 57.7488 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) -179.0753 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 122.8246 -DE/DX = 0.0 ! ! D9 D(13,1,4,8) -122.2999 -DE/DX = 0.0 ! ! D10 D(13,1,4,16) 0.8761 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 57.1264 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -57.7491 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 179.075 -DE/DX = 0.0 ! ! D14 D(14,2,3,6) -122.8246 -DE/DX = 0.0 ! ! D15 D(14,2,3,7) 122.2999 -DE/DX = 0.0 ! ! D16 D(14,2,3,15) -0.876 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -54.2166 -DE/DX = 0.0 ! ! D18 D(2,3,6,18) 62.8132 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) -177.2905 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 62.0678 -DE/DX = 0.0 ! ! D21 D(7,3,6,18) 179.0977 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -61.006 -DE/DX = 0.0 ! ! D23 D(15,3,6,5) -177.8497 -DE/DX = 0.0 ! ! D24 D(15,3,6,18) -60.8198 -DE/DX = 0.0 ! ! D25 D(15,3,6,21) 59.0764 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 54.7006 -DE/DX = 0.0 ! ! D27 D(2,3,7,11) 176.3722 -DE/DX = 0.0 ! ! D28 D(2,3,7,12) -66.9377 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -61.971 -DE/DX = 0.0 ! ! D30 D(6,3,7,11) 59.7006 -DE/DX = 0.0 ! ! D31 D(6,3,7,12) 176.3907 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) 178.7878 -DE/DX = 0.0 ! ! D33 D(15,3,7,11) -59.5407 -DE/DX = 0.0 ! ! D34 D(15,3,7,12) 57.1495 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 54.2163 -DE/DX = 0.0 ! ! D36 D(1,4,5,17) -62.8137 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) 177.29 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -62.0682 -DE/DX = 0.0 ! ! D39 D(8,4,5,17) -179.0981 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 61.0055 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 177.8494 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) 60.8194 -DE/DX = 0.0 ! ! D43 D(16,4,5,20) -59.0769 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -54.7007 -DE/DX = 0.0 ! ! D45 D(1,4,8,9) -176.3722 -DE/DX = 0.0 ! ! D46 D(1,4,8,10) 66.9377 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 61.9709 -DE/DX = 0.0 ! ! D48 D(5,4,8,9) -59.7006 -DE/DX = 0.0 ! ! D49 D(5,4,8,10) -176.3907 -DE/DX = 0.0 ! ! D50 D(16,4,8,7) -178.7879 -DE/DX = 0.0 ! ! D51 D(16,4,8,9) 59.5406 -DE/DX = 0.0 ! ! D52 D(16,4,8,10) -57.1496 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0003 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -122.4581 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 121.4965 -DE/DX = 0.0 ! ! D56 D(17,5,6,3) 122.4588 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) 0.0005 -DE/DX = 0.0 ! ! D58 D(17,5,6,21) -116.0449 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) -121.4957 -DE/DX = 0.0 ! ! D60 D(20,5,6,18) 116.0459 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0005 -DE/DX = 0.0 ! ! D62 D(4,5,17,19) 106.8082 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -12.8634 -DE/DX = 0.0 ! ! D64 D(20,5,17,19) -132.125 -DE/DX = 0.0 ! ! D65 D(3,6,18,19) -106.8089 -DE/DX = 0.0 ! ! D66 D(5,6,18,19) 12.8626 -DE/DX = 0.0 ! ! D67 D(21,6,18,19) 132.1243 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,7,8,9) 120.8797 -DE/DX = 0.0 ! ! D70 D(3,7,8,10) -120.573 -DE/DX = 0.0 ! ! D71 D(11,7,8,4) -120.8796 -DE/DX = 0.0 ! ! D72 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D73 D(11,7,8,10) 118.5473 -DE/DX = 0.0 ! ! D74 D(12,7,8,4) 120.5731 -DE/DX = 0.0 ! ! D75 D(12,7,8,9) -118.5472 -DE/DX = 0.0 ! ! D76 D(12,7,8,10) 0.0 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 21.4771 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 139.4506 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -99.5667 -DE/DX = 0.0 ! ! D80 D(6,18,19,17) -21.4768 -DE/DX = 0.0 ! ! D81 D(6,18,19,22) -139.4502 -DE/DX = 0.0 ! ! D82 D(6,18,19,23) 99.567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d)|C9H12O2|WLT113|22- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||wlt_exercise 2_endo product_B3LYP_6-31G(d)_opt||0,1|C,-1.5 134539559,1.1906619346,0.0175173636|C,-1.5135093254,-0.1480868911,0.01 74212748|C,-1.61872925,-0.7731650233,-1.3542171756|C,-1.6186272158,1.8 159458322,-1.3540306638|C,-0.4507051347,1.2983107418,-2.2306156412|C,- 0.4507648157,-0.2554954366,-2.2307238907|C,-2.9246777933,-0.2564993882 ,-2.0270032284|C,-2.9246171232,1.2994796432,-2.0268901005|H,-2.9894040 704,1.6900960178,-3.0504212088|H,-3.7893605103,1.6912206886,-1.4829292 608|H,-2.9894947339,-0.6469622322,-3.050591037|H,-3.7894519412,-0.6482 520814,-1.4830995756|H,-1.4437887552,1.798982934,0.9152366776|H,-1.443 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Job cpu time: 0 days 0 hours 20 minutes 27.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 10:44:39 2017.