Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5540. 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 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34056 0.0774 0. C 0.04965 0.73018 -1.16153 C 0.04981 -1.98319 -1.16163 C -0.34048 -1.33055 -0.00006 H -0.80237 0.62276 0.81776 H -0.80225 -1.87603 0.81765 C 1.14018 0.14487 -2.02673 H 1.07765 0.53065 -3.06105 H 2.1137 0.5105 -1.6349 C 1.14022 -1.39769 -2.02683 H 1.07763 -1.78333 -3.0612 H 2.11381 -1.76331 -1.63515 H -0.10454 -3.05656 -1.26379 H -0.10478 1.80356 -1.26357 C -1.5633 -1.32612 -2.40845 H -1.23596 -2.04078 -3.13916 C -1.5633 0.07323 -2.40837 H -1.23602 0.78795 -3.13904 O -2.68999 -1.79075 -1.69649 O -2.69004 0.53775 -1.69639 C -3.34477 -0.62653 -1.12443 H -4.39033 -0.62654 -1.45692 H -3.17843 -0.62658 -0.03925 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1419 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1421 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0427 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.889 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1473 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.0042 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1238 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.536 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5102 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.245 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.1029 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.006 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.1243 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.5324 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5102 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 95.2413 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.1044 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0432 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.147 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.889 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.0935 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6437 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8087 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3412 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4166 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2088 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.809 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 111.0929 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.6439 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4165 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2088 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3412 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8426 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8613 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 101.9208 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7541 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5735 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2174 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.8631 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.8463 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 101.9209 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7526 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2168 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.5722 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0665 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7135 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7141 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.4344 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0565 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1027 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.5333 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.0242 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9296 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0013 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.1163 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.118 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.3194 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.8301 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.7203 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.0897 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.7608 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.6889 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.4846 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.3351 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.1145 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.2562 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.2704 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.6716 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.9879 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -69.4856 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 178.9157 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.2739 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 47.2526 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -64.3462 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.4302 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.5366 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.0543 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -0.0211 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.1008 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.9324 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.7124 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.3113 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.8384 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.6905 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.0916 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.7587 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.1163 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.4826 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.3329 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -169.2684 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.2585 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.6691 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 69.487 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.986 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -178.9137 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -47.2507 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.2763 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 64.3486 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0047 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.9632 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6561 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.9731 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0052 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.3755 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6462 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.3859 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0052 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0014 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 103.5754 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -110.0103 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -103.5717 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0051 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4194 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 110.0067 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.4165 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0022 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 108.3986 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.1886 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.5277 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -108.3971 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5311 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1862 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.746 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 124.647 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -108.2303 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.7473 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -124.6483 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 108.2287 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340557 0.077399 0.000000 2 6 0 0.049651 0.730179 -1.161527 3 6 0 0.049814 -1.983186 -1.161629 4 6 0 -0.340484 -1.330547 -0.000064 5 1 0 -0.802369 0.622762 0.817763 6 1 0 -0.802248 -1.876027 0.817650 7 6 0 1.140177 0.144873 -2.026727 8 1 0 1.077654 0.530654 -3.061047 9 1 0 2.113703 0.510503 -1.634904 10 6 0 1.140225 -1.397689 -2.026832 11 1 0 1.077632 -1.783332 -3.061201 12 1 0 2.113808 -1.763313 -1.635148 13 1 0 -0.104537 -3.056564 -1.263785 14 1 0 -0.104782 1.803559 -1.263566 15 6 0 -1.563295 -1.326122 -2.408446 16 1 0 -1.235957 -2.040781 -3.139158 17 6 0 -1.563300 0.073225 -2.408365 18 1 0 -1.236024 0.787952 -3.139042 19 8 0 -2.689988 -1.790751 -1.696494 20 8 0 -2.690037 0.537754 -1.696393 21 6 0 -3.344771 -0.626534 -1.124432 22 1 0 -4.390331 -0.626540 -1.456920 23 1 0 -3.178429 -0.626584 -0.039250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388355 0.000000 3 C 2.397453 2.713365 0.000000 4 C 1.407946 2.397456 1.388346 0.000000 5 H 1.086014 2.157560 3.381593 2.167394 0.000000 6 H 2.167391 3.381595 2.157554 1.086016 2.498789 7 C 2.510926 1.510100 2.542818 2.911457 3.477497 8 H 3.403935 2.169050 3.314157 3.852895 4.311396 9 H 2.980584 2.129003 3.271408 3.476378 3.812041 10 C 2.911468 2.542819 1.510092 2.510935 3.993446 11 H 3.852860 3.314098 2.169038 3.403913 4.936603 12 H 3.476469 3.271477 2.128999 2.980660 4.496022 13 H 3.387415 3.791260 1.089220 2.152161 4.284536 14 H 2.152166 1.089223 3.791270 3.387420 2.492557 15 C 3.043940 2.895648 2.142057 2.701035 3.845202 16 H 3.891367 3.638960 2.359480 3.340691 4.789539 17 C 2.700989 2.141916 2.895741 3.043972 3.359897 18 H 3.340708 2.359420 3.639059 3.891428 3.983924 19 O 3.447884 3.761236 2.798147 2.934251 3.963539 20 O 2.934235 2.798035 3.761369 3.447968 3.145075 21 C 3.284078 3.655701 3.655830 3.284140 3.434628 22 H 4.361057 4.652030 4.652158 4.361114 4.428138 23 H 2.924149 3.677066 3.677181 2.924215 2.817978 6 7 8 9 10 6 H 0.000000 7 C 3.993436 0.000000 8 H 4.936642 1.105692 0.000000 9 H 4.495922 1.111289 1.762863 0.000000 10 C 3.477512 1.542562 2.189069 2.177720 0.000000 11 H 4.311383 2.189069 2.313986 2.892999 1.105693 12 H 3.812126 2.177720 2.892938 2.273816 1.111288 13 H 2.492557 3.518607 4.182805 4.216905 2.209873 14 H 4.284539 2.209882 2.499876 2.594525 3.518609 15 C 3.359953 3.101338 3.293648 4.182329 2.731258 16 H 3.983915 3.414762 3.459939 4.471247 2.701310 17 C 3.845251 2.731221 2.758600 3.782830 3.101323 18 H 4.789609 2.701319 2.329247 3.682401 3.414762 19 O 3.145116 4.304168 4.630988 5.326820 3.864473 20 O 3.963647 3.864455 4.007222 4.804211 4.304188 21 C 3.434725 4.639393 4.964615 5.598962 4.639418 22 H 4.428231 5.613045 5.814738 6.605074 5.613067 23 H 2.818088 4.816178 5.346466 5.643203 4.816208 11 12 13 14 15 11 H 0.000000 12 H 1.762864 0.000000 13 H 2.499870 2.594506 0.000000 14 H 4.182748 4.216965 4.860123 0.000000 15 C 2.758555 3.782884 2.536268 3.637707 0.000000 16 H 2.329174 3.682385 2.414322 4.424517 1.073232 17 C 3.293557 4.182327 3.637806 2.536118 1.399347 18 H 3.459850 4.471244 4.424608 2.414244 2.260572 19 O 4.007174 4.804266 2.911027 4.448571 1.411451 20 O 4.630925 5.326874 4.448717 2.910867 2.291419 21 C 4.964565 5.599034 4.052602 4.052436 2.304728 22 H 5.814680 6.605138 4.930553 4.930385 3.063813 23 H 5.346430 5.643298 4.105253 4.105101 2.951457 16 17 18 19 20 16 H 0.000000 17 C 2.260582 0.000000 18 H 2.828733 1.073235 0.000000 19 O 2.063492 2.291417 3.293124 0.000000 20 O 3.293139 1.411463 2.063490 2.328505 0.000000 21 C 3.241344 2.304731 3.241333 1.453065 1.453060 22 H 3.844487 3.063825 3.844473 2.074596 2.074591 23 H 3.922063 2.951454 3.922061 2.083343 2.083347 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865072 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 0.600264 0.703888 1.452559 2 6 0 0.990472 1.356668 0.291032 3 6 0 0.990635 -1.356697 0.290930 4 6 0 0.600337 -0.704058 1.452495 5 1 0 0.138452 1.249251 2.270322 6 1 0 0.138573 -1.249538 2.270209 7 6 0 2.080998 0.771362 -0.574168 8 1 0 2.018475 1.157143 -1.608488 9 1 0 3.054524 1.136993 -0.182345 10 6 0 2.081046 -0.771200 -0.574273 11 1 0 2.018453 -1.156843 -1.608642 12 1 0 3.054629 -1.136823 -0.182589 13 1 0 0.836284 -2.430075 0.188774 14 1 0 0.836039 2.430048 0.188993 15 6 0 -0.622474 -0.699633 -0.955887 16 1 0 -0.295136 -1.414292 -1.686599 17 6 0 -0.622479 0.699714 -0.955806 18 1 0 -0.295203 1.414441 -1.686483 19 8 0 -1.749167 -1.164262 -0.243935 20 8 0 -1.749216 1.164243 -0.243834 21 6 0 -2.403950 -0.000045 0.328127 22 1 0 -3.449510 -0.000052 -0.004361 23 1 0 -2.237608 -0.000095 1.413309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533567 1.0814579 0.9943109 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134334306864 1.330155754171 2.744938655767 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134334306864 1.330155754171 2.744938655767 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134334306864 1.330155754171 2.744938655767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134334306864 1.330155754171 2.744938655767 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.871720362822 2.563731298093 0.549970729815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.871720362822 2.563731298093 0.549970729815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.871720362822 2.563731298093 0.549970729815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.871720362822 2.563731298093 0.549970729815 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.872029214948 -2.563785450414 0.549777977750 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.872029214948 -2.563785450414 0.549777977750 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.872029214948 -2.563785450414 0.549777977750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.872029214948 -2.563785450414 0.549777977750 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134472685875 -1.330476595698 2.744817713295 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.134472685875 -1.330476595698 2.744817713295 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.134472685875 -1.330476595698 2.744817713295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134472685875 -1.330476595698 2.744817713295 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.261635935811 2.360742326465 4.290286767374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.261635935811 2.360742326465 4.290286767374 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.261865354057 -2.361284547365 4.290073228321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.261865354057 -2.361284547365 4.290073228321 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.932516021957 1.457663586443 -1.085020320358 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.932516021957 1.457663586443 -1.085020320358 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.932516021957 1.457663586443 -1.085020320358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.932516021957 1.457663586443 -1.085020320358 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.814364557402 2.186684004663 -3.039601854124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.814364557402 2.186684004663 -3.039601854124 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.772213433792 2.148604449045 -0.344582157792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.772213433792 2.148604449045 -0.344582157792 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.932607198832 -1.457356136538 -1.085218741602 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.932607198832 -1.457356136538 -1.085218741602 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.932607198832 -1.457356136538 -1.085218741602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.932607198832 -1.457356136538 -1.085218741602 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.814323688502 -2.186115810675 -3.039892871948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.814323688502 -2.186115810675 -3.039892871948 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.772412547871 -2.148285067496 -0.345043250968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.772412547871 -2.148285067496 -0.345043250968 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.580348423671 -4.592175954510 0.356731114918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.580348423671 -4.592175954510 0.356731114918 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.579883959882 4.592125487554 0.357144964942 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.579883959882 4.592125487554 0.357144964942 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176305217754 -1.322114930152 -1.806364690077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.176305217754 -1.322114930152 -1.806364690077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.176305217754 -1.322114930152 -1.806364690077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176305217754 -1.322114930152 -1.806364690077 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.557725827109 -2.672624618814 -3.187210252090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.557725827109 -2.672624618814 -3.187210252090 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.176315092767 1.322267664721 -1.806211622260 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.176315092767 1.322267664721 -1.806211622260 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.176315092767 1.322267664721 -1.806211622260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.176315092767 1.322267664721 -1.806211622260 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.557853300679 2.672906054222 -3.186991043858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.557853300679 2.672906054222 -3.186991043858 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305446282020 -2.200136836854 -0.460970390316 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305446282020 -2.200136836854 -0.460970390316 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305446282020 -2.200136836854 -0.460970390316 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305446282020 -2.200136836854 -0.460970390316 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305539588099 2.200099912186 -0.460779527977 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.305539588099 2.200099912186 -0.460779527977 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.305539588099 2.200099912186 -0.460779527977 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305539588099 2.200099912186 -0.460779527977 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542807183228 -0.000085747118 0.620070120714 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542807183228 -0.000085747118 0.620070120714 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542807183228 -0.000085747118 0.620070120714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542807183228 -0.000085747118 0.620070120714 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518629238726 -0.000097404058 -0.008241141756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.518629238726 -0.000097404058 -0.008241141756 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.228466358816 -0.000180182740 2.670766905052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.228466358816 -0.000180182740 2.670766905052 0.1612777588D+00 0.1000000000D+01 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 658.6073979581 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= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485115932 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.71D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12204 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22467 1.23177 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43126 1.44012 1.46358 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54390 1.58077 1.63309 Alpha virt. eigenvalues -- 1.65283 1.65746 1.71052 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85415 1.86718 1.89052 Alpha virt. eigenvalues -- 1.90425 1.93704 1.97111 1.98522 1.99431 Alpha virt. eigenvalues -- 2.01701 2.02783 2.02907 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17240 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28817 2.29746 2.31931 2.32811 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51504 2.54842 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01601 4.11849 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28718 4.39000 4.42131 4.46474 Alpha virt. eigenvalues -- 4.52191 4.64572 4.89266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00008 0.00003 -0.00013 -0.00024 0.00048 3 2PX 0.00004 -0.00005 0.00009 0.00004 0.00000 4 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00087 -0.00032 0.00131 -0.00004 -0.00142 7 3PX -0.00006 0.00003 -0.00006 -0.00006 0.00032 8 3PY -0.00026 0.00012 0.00025 -0.00031 0.00161 9 3PZ -0.00027 0.00014 -0.00036 -0.00015 -0.00004 10 4XX -0.00006 0.00005 -0.00011 -0.00013 0.00018 11 4YY -0.00004 0.00004 -0.00006 -0.00013 0.00015 12 4ZZ -0.00003 0.00003 -0.00004 -0.00011 0.00011 13 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 14 4XZ -0.00001 0.00002 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00006 -0.00009 0.00017 -0.00048 0.00101 18 2PX 0.00002 -0.00007 -0.00002 0.00004 0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00062 0.00072 -0.00123 0.00201 -0.00438 22 3PX -0.00002 0.00026 0.00029 -0.00111 0.00154 23 3PY 0.00027 -0.00024 0.00060 -0.00031 0.00116 24 3PZ 0.00004 -0.00034 -0.00042 -0.00013 -0.00011 25 4XX -0.00003 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 28 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 29 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 30 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 -0.00002 0.00017 -0.00048 -0.00101 33 2PX -0.00006 -0.00003 -0.00002 0.00004 -0.00003 34 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 36 3S 0.00095 0.00005 -0.00123 0.00201 0.00438 37 3PX 0.00020 0.00017 0.00029 -0.00110 -0.00154 38 3PY 0.00037 -0.00003 -0.00060 0.00031 0.00116 39 3PZ -0.00027 -0.00020 -0.00042 -0.00013 0.00011 40 4XX 0.00005 0.00000 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY 0.00002 0.00001 0.00004 -0.00010 -0.00017 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 45 4YZ -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 -0.00001 -0.00006 -0.00014 -0.00016 47 2S 0.00007 -0.00004 -0.00013 -0.00024 -0.00048 48 2PX -0.00006 -0.00001 0.00009 0.00004 0.00000 49 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 50 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 51 3S -0.00083 0.00040 0.00131 -0.00004 0.00142 52 3PX 0.00006 -0.00002 -0.00006 -0.00006 -0.00032 53 3PY -0.00026 0.00010 -0.00025 0.00030 0.00161 54 3PZ 0.00029 -0.00010 -0.00036 -0.00015 0.00004 55 4XX 0.00008 -0.00001 -0.00011 -0.00013 -0.00018 56 4YY 0.00006 0.00000 -0.00006 -0.00013 -0.00015 57 4ZZ 0.00004 0.00000 -0.00004 -0.00011 -0.00011 58 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 59 4XZ 0.00002 0.00001 -0.00002 0.00006 0.00005 60 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00002 -0.00023 -0.00002 -0.00006 63 6 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 65 7 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00004 66 2S -0.00008 0.00012 -0.00005 -0.00012 0.00011 67 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 68 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 69 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 70 3S 0.00062 -0.00079 0.00014 0.00028 0.00031 71 3PX -0.00034 0.00039 -0.00023 -0.00036 0.00039 72 3PY -0.00015 -0.00002 -0.00017 0.00004 -0.00019 73 3PZ 0.00006 -0.00011 0.00008 -0.00035 0.00053 74 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 75 4YY -0.00001 0.00003 -0.00003 -0.00006 0.00005 76 4ZZ -0.00001 0.00003 -0.00001 -0.00003 0.00003 77 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 78 4XZ -0.00001 0.00002 -0.00002 0.00002 -0.00001 79 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 80 8 H 1S -0.00004 0.00006 -0.00002 -0.00005 0.00005 81 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 82 9 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 83 2S 0.00007 -0.00007 0.00008 0.00039 -0.00043 84 10 C 1S 0.00003 0.00001 -0.00002 -0.00007 -0.00004 85 2S 0.00014 0.00002 -0.00005 -0.00012 -0.00011 86 2PX -0.00001 0.00000 0.00001 0.00014 0.00013 87 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 88 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 89 3S -0.00100 -0.00010 0.00014 0.00028 -0.00031 90 3PX 0.00051 0.00003 -0.00023 -0.00036 -0.00039 91 3PY -0.00009 0.00012 0.00017 -0.00004 -0.00019 92 3PZ -0.00012 -0.00004 0.00008 -0.00035 -0.00053 93 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 94 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00003 0.00001 -0.00001 -0.00003 -0.00003 96 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 97 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 98 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 99 11 H 1S 0.00007 0.00001 -0.00002 -0.00005 -0.00005 100 2S -0.00003 0.00000 0.00006 -0.00037 -0.00027 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 102 2S -0.00010 0.00001 0.00008 0.00039 0.00043 103 13 H 1S 0.00002 0.00001 0.00001 -0.00010 -0.00014 104 2S 0.00004 -0.00002 -0.00016 -0.00016 -0.00019 105 14 H 1S -0.00001 0.00002 0.00001 -0.00010 0.00014 106 2S -0.00004 0.00002 -0.00016 -0.00016 0.00019 107 15 C 1S 0.00001 0.00000 -0.00015 0.70171 0.70281 108 2S 0.00020 0.00016 -0.00042 0.03468 0.03583 109 2PX -0.00027 -0.00006 -0.00001 -0.00032 -0.00027 110 2PY -0.00013 -0.00008 -0.00014 -0.00022 0.00013 111 2PZ 0.00017 0.00004 0.00000 0.00053 0.00063 112 3S -0.00200 -0.00065 0.00097 -0.00805 -0.02102 113 3PX 0.00121 -0.00001 -0.00072 -0.00015 0.00040 114 3PY 0.00067 0.00030 0.00052 0.00078 -0.00507 115 3PZ -0.00082 0.00008 0.00075 -0.00103 -0.00367 116 4XX 0.00014 0.00002 0.00007 -0.00633 -0.00606 117 4YY 0.00013 -0.00006 -0.00004 -0.00637 -0.00573 118 4ZZ 0.00006 -0.00001 -0.00006 -0.00632 -0.00601 119 4XY 0.00008 0.00005 -0.00004 0.00007 -0.00005 120 4XZ -0.00008 -0.00001 -0.00015 -0.00017 -0.00015 121 4YZ -0.00005 -0.00005 -0.00001 0.00011 0.00003 122 16 H 1S 0.00008 0.00010 0.00006 -0.00022 -0.00011 123 2S 0.00004 0.00014 0.00034 0.00161 0.00052 124 17 C 1S -0.00001 0.00000 -0.00015 0.70245 -0.70207 125 2S -0.00003 0.00025 -0.00042 0.03472 -0.03580 126 2PX 0.00014 -0.00024 -0.00001 -0.00032 0.00027 127 2PY -0.00004 0.00015 0.00014 0.00022 0.00013 128 2PZ -0.00009 0.00015 0.00000 0.00053 -0.00063 129 3S 0.00091 -0.00189 0.00097 -0.00807 0.02101 130 3PX -0.00084 0.00087 -0.00072 -0.00015 -0.00040 131 3PY 0.00025 -0.00069 -0.00052 -0.00078 -0.00507 132 3PZ 0.00062 -0.00054 0.00075 -0.00104 0.00366 133 4XX -0.00009 0.00011 0.00007 -0.00634 0.00605 134 4YY -0.00013 0.00005 -0.00004 -0.00637 0.00572 135 4ZZ -0.00005 0.00004 -0.00006 -0.00633 0.00600 136 4XY 0.00002 -0.00009 0.00004 -0.00007 -0.00005 137 4XZ 0.00004 -0.00006 -0.00015 -0.00017 0.00015 138 4YZ 0.00000 0.00007 0.00001 -0.00011 0.00003 139 18 H 1S 0.00002 0.00012 0.00006 -0.00022 0.00011 140 2S 0.00008 0.00013 0.00034 0.00161 -0.00052 141 19 O 1S 0.92142 0.36944 -0.00008 -0.00004 -0.00015 142 2S 0.02386 0.00963 -0.00008 0.00002 -0.00046 143 2PX 0.00023 0.00009 0.00008 -0.00008 -0.00005 144 2PY 0.00080 0.00031 0.00000 0.00003 -0.00004 145 2PZ -0.00009 -0.00002 -0.00006 0.00007 0.00001 146 3S 0.01214 0.00471 0.00171 0.00046 0.00429 147 3PX 0.00039 0.00005 -0.00059 0.00045 0.00080 148 3PY 0.00032 0.00024 -0.00011 -0.00060 0.00050 149 3PZ -0.00014 -0.00004 0.00043 -0.00024 -0.00001 150 4XX -0.00761 -0.00303 -0.00019 -0.00020 -0.00042 151 4YY -0.00766 -0.00311 -0.00051 -0.00005 -0.00042 152 4ZZ -0.00761 -0.00302 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 154 4XZ 0.00002 0.00003 0.00017 0.00028 0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 156 20 O 1S -0.36942 0.92142 -0.00008 -0.00004 0.00015 157 2S -0.00952 0.02390 -0.00008 0.00002 0.00046 158 2PX -0.00009 0.00022 0.00008 -0.00008 0.00005 159 2PY 0.00033 -0.00079 0.00000 -0.00003 -0.00004 160 2PZ 0.00005 -0.00008 -0.00006 0.00007 -0.00001 161 3S -0.00498 0.01203 0.00171 0.00047 -0.00429 162 3PX -0.00023 0.00031 -0.00059 0.00046 -0.00080 163 3PY 0.00005 -0.00039 0.00011 0.00059 0.00050 164 3PZ 0.00007 -0.00013 0.00043 -0.00024 0.00001 165 4XX 0.00307 -0.00760 -0.00019 -0.00020 0.00042 166 4YY 0.00304 -0.00768 -0.00051 -0.00005 0.00042 167 4ZZ 0.00307 -0.00759 -0.00007 -0.00008 0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 -0.00015 169 4XZ 0.00001 0.00004 0.00017 0.00028 -0.00034 170 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00011 0.00025 0.04856 -0.00063 0.00000 173 2PX 0.00007 0.00017 0.00075 0.00005 0.00000 174 2PY -0.00037 0.00016 0.00000 0.00000 0.00012 175 2PZ -0.00007 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00107 -0.00251 -0.01419 0.00283 0.00000 177 3PX -0.00023 -0.00053 -0.00099 0.00136 0.00000 178 3PY 0.00099 -0.00042 0.00000 0.00000 0.00018 179 3PZ 0.00023 0.00054 0.00022 -0.00067 0.00000 180 4XX 0.00005 0.00012 -0.00869 0.00008 0.00000 181 4YY 0.00017 0.00040 -0.00878 -0.00001 0.00000 182 4ZZ 0.00005 0.00011 -0.00871 -0.00005 0.00000 183 4XY -0.00016 0.00007 0.00000 0.00000 0.00000 184 4XZ -0.00004 -0.00010 0.00003 -0.00022 0.00000 185 4YZ 0.00016 -0.00007 0.00000 0.00000 0.00002 186 22 H 1S 0.00007 0.00015 -0.00019 -0.00008 0.00000 187 2S 0.00003 0.00008 0.00242 0.00011 0.00000 188 23 H 1S 0.00006 0.00014 -0.00007 -0.00013 0.00000 189 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.01176 -0.00831 -0.00547 -0.00333 0.69992 2 2S 0.00010 -0.00017 -0.00029 -0.00030 0.03492 3 2PX -0.00012 0.00007 -0.00003 -0.00001 -0.00016 4 2PY -0.00006 0.00013 0.00010 -0.00001 0.00011 5 2PZ 0.00016 0.00004 0.00002 0.00013 -0.00029 6 3S 0.00537 -0.00901 -0.00102 -0.00291 -0.00823 7 3PX 0.00101 -0.00222 -0.00009 -0.00078 0.00012 8 3PY 0.00049 0.00026 -0.00019 0.00032 -0.00069 9 3PZ -0.00264 0.00495 0.00028 0.00118 0.00127 10 4XX -0.00026 0.00010 0.00003 -0.00002 -0.00660 11 4YY -0.00022 0.00020 0.00006 0.00000 -0.00668 12 4ZZ -0.00026 0.00013 0.00006 0.00001 -0.00652 13 4XY -0.00007 0.00007 0.00001 -0.00003 -0.00001 14 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 15 4YZ 0.00013 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3PX 0.22993 131 3PY 0.17296 132 3PZ 0.28462 133 4XX -0.00429 134 4YY 0.00769 135 4ZZ -0.00639 136 4XY 0.01189 137 4XZ 0.01191 138 4YZ 0.01306 139 18 H 1S 0.53160 140 2S 0.30282 141 19 O 1S 1.99239 142 2S 0.89948 143 2PX 0.91390 144 2PY 0.95084 145 2PZ 1.03255 146 3S 1.02313 147 3PX 0.50562 148 3PY 0.56737 149 3PZ 0.59991 150 4XX 0.00218 151 4YY -0.00149 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91390 159 2PY 0.95082 160 2PZ 1.03257 161 3S 1.02314 162 3PX 0.50562 163 3PY 0.56736 164 3PZ 0.59993 165 4XX 0.00218 166 4YY -0.00149 167 4ZZ -0.00786 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70980 174 2PY 0.51692 175 2PZ 0.73152 176 3S 0.46943 177 3PX 0.23153 178 3PY 0.10868 179 3PZ 0.24869 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882643 0.527981 -0.040481 0.551373 0.368952 -0.050671 2 C 0.527981 5.034211 -0.023547 -0.040478 -0.050518 0.005937 3 C -0.040481 -0.023547 5.034186 0.527999 0.005937 -0.050518 4 C 0.551373 -0.040478 0.527999 4.882593 -0.050669 0.368951 5 H 0.368952 -0.050518 0.005937 -0.050669 0.612707 -0.007234 6 H -0.050671 0.005937 -0.050518 0.368951 -0.007234 0.612710 7 C -0.024936 0.365896 -0.038510 -0.029302 0.005176 -0.000131 8 H 0.004050 -0.039162 0.002020 0.000771 -0.000175 0.000015 9 H -0.006291 -0.033024 0.002072 0.002366 -0.000024 0.000005 10 C -0.029304 -0.038507 0.365911 -0.024937 -0.000131 0.005176 11 H 0.000771 0.002019 -0.039163 0.004050 0.000015 -0.000175 12 H 0.002366 0.002073 -0.033027 -0.006290 0.000005 -0.000024 13 H 0.006847 0.000278 0.361982 -0.036893 -0.000140 -0.007364 14 H -0.036893 0.361980 0.000279 0.006847 -0.007364 -0.000140 15 C -0.036083 -0.012648 0.159105 -0.021698 0.000524 0.000658 16 H 0.001387 0.002269 -0.034840 0.000169 0.000013 -0.000176 17 C -0.021709 0.159121 -0.012645 -0.036075 0.000657 0.000524 18 H 0.000171 -0.034847 0.002269 0.001386 -0.000176 0.000013 19 O 0.002956 -0.000167 -0.032976 0.003096 -0.000046 0.000094 20 O 0.003096 -0.032982 -0.000166 0.002954 0.000094 -0.000046 21 C -0.000108 0.000364 0.000364 -0.000109 -0.000235 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000764 0.001403 0.001403 -0.000763 0.001128 0.001128 7 8 9 10 11 12 1 C -0.024936 0.004050 -0.006291 -0.029304 0.000771 0.002366 2 C 0.365896 -0.039162 -0.033024 -0.038507 0.002019 0.002073 3 C -0.038510 0.002020 0.002072 0.365911 -0.039163 -0.033027 4 C -0.029302 0.000771 0.002366 -0.024937 0.004050 -0.006290 5 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000005 6 H -0.000131 0.000015 0.000005 0.005176 -0.000175 -0.000024 7 C 5.086082 0.359015 0.363285 0.334344 -0.030677 -0.035439 8 H 0.359015 0.627272 -0.042682 -0.030678 -0.012257 0.004905 9 H 0.363285 -0.042682 0.608934 -0.035437 0.004905 -0.011027 10 C 0.334344 -0.030678 -0.035437 5.086061 0.359015 0.363287 11 H -0.030677 -0.012257 0.004905 0.359015 0.627278 -0.042684 12 H -0.035439 0.004905 -0.011027 0.363287 -0.042684 0.608939 13 H 0.005494 -0.000179 -0.000119 -0.051168 -0.001365 -0.000898 14 H -0.051165 -0.001366 -0.000898 0.005494 -0.000179 -0.000119 15 C -0.012986 0.000641 0.000493 -0.025142 -0.006430 0.002910 16 H 0.000142 -0.000586 0.000025 -0.002550 0.008631 -0.000344 17 C -0.025154 -0.006428 0.002911 -0.012983 0.000641 0.000493 18 H -0.002549 0.008630 -0.000344 0.000142 -0.000586 0.000025 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000866 0.000187 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.006847 -0.036893 -0.036083 0.001387 -0.021709 0.000171 2 C 0.000278 0.361980 -0.012648 0.002269 0.159121 -0.034847 3 C 0.361982 0.000279 0.159105 -0.034840 -0.012645 0.002269 4 C -0.036893 0.006847 -0.021698 0.000169 -0.036075 0.001386 5 H -0.000140 -0.007364 0.000524 0.000013 0.000657 -0.000176 6 H -0.007364 -0.000140 0.000658 -0.000176 0.000524 0.000013 7 C 0.005494 -0.051165 -0.012986 0.000142 -0.025154 -0.002549 8 H -0.000179 -0.001366 0.000641 -0.000586 -0.006428 0.008630 9 H -0.000119 -0.000898 0.000493 0.000025 0.002911 -0.000344 10 C -0.051168 0.005494 -0.025142 -0.002550 -0.012983 0.000142 11 H -0.001365 -0.000179 -0.006430 0.008631 0.000641 -0.000586 12 H -0.000898 -0.000119 0.002910 -0.000344 0.000493 0.000025 13 H 0.607345 -0.000004 -0.014492 -0.000545 0.001638 -0.000062 14 H -0.000004 0.607344 0.001639 -0.000062 -0.014497 -0.000546 15 C -0.014492 0.001639 4.932008 0.367982 0.471484 -0.040673 16 H -0.000545 -0.000062 0.367982 0.562670 -0.040675 -0.001619 17 C 0.001638 -0.014497 0.471484 -0.040675 4.932024 0.367983 18 H -0.000062 -0.000546 -0.040673 -0.001619 0.367983 0.562676 19 O 0.001670 -0.000020 0.226597 -0.034809 -0.036305 0.002058 20 O -0.000020 0.001670 -0.036305 0.002058 0.226594 -0.034810 21 C -0.000118 -0.000118 -0.053338 0.005552 -0.053339 0.005552 22 H 0.000001 0.000001 0.004157 0.000066 0.004158 0.000066 23 H -0.000006 -0.000006 0.003750 -0.000345 0.003749 -0.000345 19 20 21 22 23 1 C 0.002956 0.003096 -0.000108 0.000462 -0.000764 2 C -0.000167 -0.032982 0.000364 -0.000134 0.001403 3 C -0.032976 -0.000166 0.000364 -0.000134 0.001403 4 C 0.003096 0.002954 -0.000109 0.000462 -0.000763 5 H -0.000046 0.000094 -0.000235 -0.000005 0.001128 6 H 0.000094 -0.000046 -0.000235 -0.000005 0.001128 7 C 0.000257 0.000866 -0.000034 0.000005 -0.000039 8 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 9 H -0.000001 -0.000042 0.000001 0.000000 0.000002 10 C 0.000865 0.000257 -0.000034 0.000005 -0.000039 11 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 12 H -0.000042 -0.000001 0.000001 0.000000 0.000002 13 H 0.001670 -0.000020 -0.000118 0.000001 -0.000006 14 H -0.000020 0.001670 -0.000118 0.000001 -0.000006 15 C 0.226597 -0.036305 -0.053338 0.004157 0.003750 16 H -0.034809 0.002058 0.005552 0.000066 -0.000345 17 C -0.036305 0.226594 -0.053339 0.004158 0.003749 18 H 0.002058 -0.034810 0.005552 0.000066 -0.000345 19 O 8.234603 -0.040874 0.250637 -0.037544 -0.044659 20 O -0.040874 8.234615 0.250642 -0.037545 -0.044659 21 C 0.250637 0.250642 4.669253 0.355661 0.361531 22 H -0.037544 -0.037545 0.355661 0.620094 -0.059681 23 H -0.044659 -0.044659 0.361531 -0.059681 0.626091 Mulliken charges: 1 1 C -0.105814 2 C -0.157520 3 C -0.157520 4 C -0.105803 5 H 0.121509 6 H 0.121509 7 C -0.269640 8 H 0.126025 9 H 0.144889 10 C -0.269646 11 H 0.126024 12 H 0.144887 13 H 0.128118 14 H 0.128122 15 C 0.087847 16 H 0.165586 17 C 0.087832 18 H 0.165586 19 O -0.495573 20 O -0.495580 21 C 0.208129 22 H 0.149909 23 H 0.151124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015695 2 C -0.029398 3 C -0.029402 4 C 0.015706 7 C 0.001273 10 C 0.001266 15 C 0.253432 17 C 0.253418 19 O -0.495573 20 O -0.495580 21 C 0.509163 APT charges: 1 1 C -0.497421 2 C -0.482138 3 C -0.482132 4 C -0.497404 5 H 0.489226 6 H 0.489231 7 C -0.945901 8 H 0.407767 9 H 0.558147 10 C -0.945894 11 H 0.407742 12 H 0.558158 13 H 0.466506 14 H 0.466497 15 C -0.353733 16 H 0.483212 17 C -0.353731 18 H 0.483219 19 O -0.332995 20 O -0.333015 21 C -0.524156 22 H 0.634358 23 H 0.304456 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008195 2 C -0.015640 3 C -0.015626 4 C -0.008173 7 C 0.020012 10 C 0.020007 15 C 0.129479 17 C 0.129488 19 O -0.332995 20 O -0.333015 21 C 0.414658 Electronic spatial extent (au): = 1410.8767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6253 YY= -66.2822 ZZ= -62.7802 XY= 0.0002 XZ= -3.8733 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0628 YY= -1.7196 ZZ= 1.7824 XY= 0.0002 XZ= -3.8733 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3725 YYY= 0.0003 ZZZ= -3.1494 XYY= 4.3871 XXY= -0.0009 XXZ= 2.3017 XZZ= -9.8003 YZZ= -0.0004 YYZ= -2.9594 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6802 YYYY= -455.1763 ZZZZ= -374.2060 XXXY= 0.0032 XXXZ= -9.5861 YYYX= -0.0012 YYYZ= -0.0007 ZZZX= -10.5886 ZZZY= 0.0002 XXYY= -266.3750 XXZZ= -239.5840 YYZZ= -133.3003 XXYZ= -0.0001 YYXZ= -2.6228 ZZXY= 0.0001 N-N= 6.586073979581D+02 E-N=-2.482283904355D+03 KE= 4.957892193124D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027124 2 O -19.163900 29.027154 3 O -10.286457 15.889739 4 O -10.242681 15.882572 5 O -10.242146 15.893709 6 O -10.187132 15.882236 7 O -10.187126 15.888761 8 O -10.186833 15.885226 9 O -10.186668 15.891347 10 O -10.168969 15.876889 11 O -10.168461 15.886273 12 O -1.082301 2.281185 13 O -0.993387 2.765544 14 O -0.837187 1.387765 15 O -0.757766 1.701615 16 O -0.738129 1.479145 17 O -0.733939 1.508612 18 O -0.638595 1.878893 19 O -0.608260 1.658042 20 O -0.605051 1.474623 21 O -0.588937 1.404259 22 O -0.528069 1.220366 23 O -0.500992 1.094774 24 O -0.491873 1.131481 25 O -0.473674 1.379838 26 O -0.455840 1.073749 27 O -0.443114 1.579163 28 O -0.425375 1.499249 29 O -0.410447 1.463120 30 O -0.399143 1.225084 31 O -0.392707 1.412558 32 O -0.383718 1.619304 33 O -0.360426 1.478006 34 O -0.355802 1.406794 35 O -0.342289 2.176029 36 O -0.331821 1.831757 37 O -0.323119 1.599486 38 O -0.319421 1.390275 39 O -0.273357 1.543154 40 O -0.198837 1.477064 41 O -0.186870 1.722644 42 V 0.005921 1.530639 43 V 0.019103 1.559255 44 V 0.078059 0.905445 45 V 0.101098 1.301792 46 V 0.106977 1.765919 47 V 0.113311 0.960007 48 V 0.129692 1.412723 49 V 0.136534 1.020816 50 V 0.141431 1.650691 51 V 0.145591 1.326896 52 V 0.165784 1.506863 53 V 0.171159 1.266014 54 V 0.177469 2.081831 55 V 0.186045 1.325532 56 V 0.193995 1.257323 57 V 0.201055 1.189926 58 V 0.204920 1.857624 59 V 0.242647 1.294868 60 V 0.243553 1.344154 61 V 0.246197 1.479942 62 V 0.309023 1.659790 63 V 0.313263 1.479130 64 V 0.327756 1.969970 65 V 0.360821 2.360549 66 V 0.434733 1.985484 67 V 0.467522 1.773558 68 V 0.477471 1.914367 69 V 0.497650 1.773051 70 V 0.506209 2.037219 71 V 0.524942 2.185408 72 V 0.535789 2.539180 73 V 0.537508 1.838526 74 V 0.567295 1.920561 75 V 0.568550 2.043434 76 V 0.577417 1.970520 77 V 0.583398 2.334110 78 V 0.604430 2.045916 79 V 0.641477 2.022168 80 V 0.652261 2.614682 81 V 0.659472 2.489347 82 V 0.688218 2.482703 83 V 0.702202 2.264457 84 V 0.726610 2.406929 85 V 0.744902 2.523382 86 V 0.774381 2.631038 87 V 0.775897 2.354041 88 V 0.801066 2.692992 89 V 0.816252 2.476588 90 V 0.837226 2.554429 91 V 0.837934 2.585397 92 V 0.848577 2.554632 93 V 0.848776 2.770737 94 V 0.863251 2.746164 95 V 0.864887 2.527262 96 V 0.880513 2.371547 97 V 0.884230 2.798312 98 V 0.892387 2.699355 99 V 0.893260 2.452126 100 V 0.907816 2.747465 101 V 0.938228 2.572205 102 V 0.944828 2.524420 103 V 0.954400 2.755066 104 V 0.962556 2.530172 105 V 0.982517 2.441567 106 V 1.029858 2.690039 107 V 1.064489 2.450773 108 V 1.086263 2.994023 109 V 1.122036 2.877221 110 V 1.144941 2.503251 111 V 1.147210 2.554027 112 V 1.196596 2.585885 113 V 1.224674 2.451388 114 V 1.231773 2.876924 115 V 1.245494 2.478339 116 V 1.297430 2.511411 117 V 1.344890 2.607543 118 V 1.374638 3.124226 119 V 1.431262 2.578134 120 V 1.440121 2.656704 121 V 1.463580 2.576142 122 V 1.476336 2.705562 123 V 1.480445 2.654431 124 V 1.543895 2.793776 125 V 1.580766 2.915900 126 V 1.633088 2.802599 127 V 1.652829 2.866695 128 V 1.657456 2.802560 129 V 1.710521 2.860734 130 V 1.726726 2.975188 131 V 1.756305 2.871163 132 V 1.763782 3.101070 133 V 1.787089 3.000141 134 V 1.854151 3.079444 135 V 1.867181 3.244061 136 V 1.890516 3.359344 137 V 1.904250 3.244866 138 V 1.937037 3.850768 139 V 1.971105 3.351440 140 V 1.985216 3.390098 141 V 1.994314 3.626952 142 V 2.017007 3.348446 143 V 2.027826 3.710560 144 V 2.029070 3.573605 145 V 2.070528 3.515234 146 V 2.094942 3.415742 147 V 2.120237 3.509912 148 V 2.152114 3.660080 149 V 2.172404 3.668727 150 V 2.198750 3.524757 151 V 2.241596 3.550241 152 V 2.248878 3.642913 153 V 2.288168 3.667060 154 V 2.297460 3.636182 155 V 2.319311 3.622404 156 V 2.328114 3.671596 157 V 2.367144 3.732924 158 V 2.407002 3.698383 159 V 2.410549 3.830571 160 V 2.447959 3.862711 161 V 2.458522 3.838773 162 V 2.462213 3.861141 163 V 2.515045 3.921320 164 V 2.548419 4.010382 165 V 2.594706 4.321077 166 V 2.632901 4.380346 167 V 2.658538 4.255578 168 V 2.685535 4.264802 169 V 2.695451 4.394501 170 V 2.700893 4.328825 171 V 2.735175 4.248743 172 V 2.755515 4.280767 173 V 2.839761 4.447450 174 V 2.853380 4.627052 175 V 2.869587 4.634594 176 V 2.939309 4.756075 177 V 3.125342 4.954413 178 V 3.132995 4.821356 179 V 4.016010 10.859673 180 V 4.118485 10.602719 181 V 4.151379 10.153224 182 V 4.247218 10.260320 183 V 4.287175 10.375084 184 V 4.389997 10.568912 185 V 4.421307 10.507688 186 V 4.464742 10.424773 187 V 4.521906 10.546751 188 V 4.645715 10.712824 189 V 4.892663 11.636450 Total kinetic energy from orbitals= 4.957892193124D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.802 -0.003 173.589 16.427 0.002 165.686 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004972447 -0.015251342 0.013698422 2 6 -0.011015290 -0.001654418 -0.018264424 3 6 -0.011017484 0.001655001 -0.018265555 4 6 0.004969734 0.015253430 0.013700489 5 1 -0.001478833 0.000387335 -0.000141158 6 1 -0.001478044 -0.000387574 -0.000141740 7 6 0.014050569 0.008923154 -0.000101856 8 1 -0.000765056 0.000223532 0.004953661 9 1 -0.005671405 -0.002517706 -0.003752440 10 6 0.014050824 -0.008921296 -0.000106385 11 1 -0.000763651 -0.000224411 0.004954373 12 1 -0.005670407 0.002517975 -0.003751965 13 1 0.001650074 -0.000157122 0.003612361 14 1 0.001651168 0.000155398 0.003612945 15 6 -0.004293192 -0.014643735 0.020484862 16 1 -0.000363998 0.003914529 -0.011772969 17 6 -0.004292083 0.014641561 0.020488258 18 1 -0.000363420 -0.003914580 -0.011773439 19 8 -0.003993353 0.018075920 -0.000472428 20 8 -0.003992969 -0.018076992 -0.000474168 21 6 0.022877593 0.000001917 -0.021291140 22 1 -0.000565594 -0.000000521 0.007630728 23 1 -0.008497627 -0.000000052 -0.002826432 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877593 RMS 0.009298476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015477123 RMS 0.003591565 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25895 0.26151 0.28654 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35272 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41544 0.41729 0.43885 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.55188 0.55184 -0.18633 0.18633 0.14235 D72 R18 D1 D29 D4 1 -0.14234 -0.13194 0.12184 -0.12184 0.12041 RFO step: Lambda0=4.220589340D-03 Lambda=-1.19723458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930194 RMS(Int)= 0.00049636 Iteration 2 RMS(Cart)= 0.00048847 RMS(Int)= 0.00016077 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62361 0.01191 0.00000 -0.00452 -0.00466 2.61895 R2 2.66063 -0.01157 0.00000 0.00280 0.00251 2.66314 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R5 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R6 4.04763 0.00084 0.00000 0.18364 0.18376 4.23140 R7 2.62359 0.01191 0.00000 -0.00452 -0.00465 2.61894 R8 2.85366 0.00361 0.00000 0.00565 0.00560 2.85926 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 4.04790 0.00084 0.00000 0.18359 0.18371 4.23161 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R15 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R16 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R17 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R18 2.64438 0.00248 0.00000 -0.02291 -0.02275 2.62163 R19 2.66726 -0.00893 0.00000 -0.03076 -0.03085 2.63641 R20 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R21 2.66728 -0.00893 0.00000 -0.03077 -0.03085 2.63643 R22 2.74589 -0.01548 0.00000 -0.04368 -0.04347 2.70242 R23 2.74588 -0.01548 0.00000 -0.04367 -0.04347 2.70241 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06504 A2 2.10991 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A3 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A4 2.09447 0.00006 0.00000 0.00586 0.00601 2.10048 A5 2.09656 -0.00076 0.00000 -0.00753 -0.00768 2.08888 A6 1.70232 0.00252 0.00000 0.00319 0.00320 1.70552 A7 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A8 1.66234 0.00102 0.00000 -0.01266 -0.01282 1.64952 A9 1.71222 0.00002 0.00000 0.00310 0.00328 1.71550 A10 2.09450 0.00006 0.00000 0.00585 0.00600 2.10050 A11 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A12 1.70226 0.00252 0.00000 0.00320 0.00321 1.70547 A13 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A14 1.66227 0.00102 0.00000 -0.01265 -0.01281 1.64946 A15 1.71224 0.00001 0.00000 0.00310 0.00328 1.71553 A16 2.06024 -0.00030 0.00000 0.00496 0.00481 2.06505 A17 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A18 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A19 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A20 1.87874 0.00169 0.00000 0.00319 0.00325 1.88198 A21 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A22 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A23 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A24 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A25 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A26 1.93894 -0.00149 0.00000 -0.00834 -0.00826 1.93067 A27 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A28 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A29 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A30 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A31 1.53314 0.00226 0.00000 0.00131 0.00048 1.53362 A32 1.88253 -0.00061 0.00000 -0.00885 -0.00864 1.87390 A33 1.77885 0.00558 0.00000 0.01673 0.01664 1.79550 A34 2.29954 -0.00319 0.00000 -0.03811 -0.03820 2.26134 A35 1.94733 0.00302 0.00000 0.03835 0.03848 1.98580 A36 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A37 1.88257 -0.00061 0.00000 -0.00885 -0.00863 1.87393 A38 1.53321 0.00226 0.00000 0.00130 0.00047 1.53367 A39 1.77886 0.00558 0.00000 0.01672 0.01664 1.79549 A40 2.29952 -0.00319 0.00000 -0.03811 -0.03820 2.26132 A41 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A42 1.94730 0.00302 0.00000 0.03835 0.03848 1.98578 A43 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A45 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A47 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A50 2.03078 -0.00764 0.00000 -0.07377 -0.07369 1.95710 D1 -0.61845 -0.00355 0.00000 0.01816 0.01812 -0.60032 D2 2.95059 0.00061 0.00000 0.01017 0.01012 2.96072 D3 1.13626 -0.00079 0.00000 0.00659 0.00639 1.14264 D4 2.71457 -0.00202 0.00000 0.04606 0.04607 2.76064 D5 0.00042 0.00214 0.00000 0.03808 0.03807 0.03850 D6 -1.81391 0.00074 0.00000 0.03450 0.03434 -1.77958 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -2.95164 0.00154 0.00000 0.02830 0.02843 -2.92321 D9 2.95167 -0.00154 0.00000 -0.02831 -0.02844 2.92323 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.76320 0.00298 0.00000 -0.01344 -0.01348 2.74972 D12 -1.51547 0.00251 0.00000 -0.01671 -0.01672 -1.53219 D13 0.58853 0.00301 0.00000 -0.01888 -0.01880 0.56973 D14 -0.78696 -0.00100 0.00000 -0.00863 -0.00863 -0.79559 D15 1.21756 -0.00147 0.00000 -0.01190 -0.01187 1.20569 D16 -2.96163 -0.00097 0.00000 -0.01407 -0.01395 -2.97558 D17 0.98584 -0.00062 0.00000 -0.01073 -0.01065 0.97520 D18 2.99036 -0.00109 0.00000 -0.01400 -0.01389 2.97647 D19 -1.18882 -0.00059 0.00000 -0.01617 -0.01597 -1.20479 D20 -0.99931 0.00063 0.00000 0.00379 0.00368 -0.99563 D21 2.95432 0.00331 0.00000 0.04669 0.04664 3.00097 D22 1.00656 -0.00050 0.00000 0.00646 0.00622 1.01278 D23 1.11680 0.00138 0.00000 0.00773 0.00774 1.12454 D24 -1.21275 0.00406 0.00000 0.05064 0.05070 -1.16205 D25 3.12267 0.00025 0.00000 0.01041 0.01029 3.13296 D26 -3.12892 0.00079 0.00000 0.01006 0.01004 -3.11888 D27 0.82471 0.00347 0.00000 0.05296 0.05301 0.87772 D28 -1.12305 -0.00034 0.00000 0.01273 0.01259 -1.11046 D29 0.61837 0.00355 0.00000 -0.01815 -0.01811 0.60026 D30 -2.71463 0.00202 0.00000 -0.04605 -0.04606 -2.76069 D31 -2.95055 -0.00061 0.00000 -0.01018 -0.01014 -2.96069 D32 -0.00037 -0.00214 0.00000 -0.03809 -0.03809 -0.03845 D33 -1.13622 0.00078 0.00000 -0.00660 -0.00639 -1.14262 D34 1.81396 -0.00074 0.00000 -0.03450 -0.03434 1.77962 D35 -0.58839 -0.00301 0.00000 0.01887 0.01879 -0.56960 D36 -2.76305 -0.00298 0.00000 0.01343 0.01347 -2.74958 D37 1.51562 -0.00251 0.00000 0.01670 0.01671 1.53233 D38 2.96166 0.00097 0.00000 0.01408 0.01396 2.97562 D39 0.78700 0.00100 0.00000 0.00864 0.00864 0.79564 D40 -1.21752 0.00147 0.00000 0.01191 0.01188 -1.20564 D41 1.18885 0.00059 0.00000 0.01618 0.01598 1.20483 D42 -0.98581 0.00062 0.00000 0.01074 0.01065 -0.97515 D43 -2.99032 0.00109 0.00000 0.01401 0.01389 -2.97643 D44 -2.95429 -0.00331 0.00000 -0.04669 -0.04664 -3.00093 D45 0.99935 -0.00063 0.00000 -0.00379 -0.00368 0.99567 D46 -1.00652 0.00050 0.00000 -0.00646 -0.00623 -1.01274 D47 1.21278 -0.00406 0.00000 -0.05063 -0.05070 1.16208 D48 -1.11677 -0.00138 0.00000 -0.00773 -0.00774 -1.12451 D49 -3.12263 -0.00025 0.00000 -0.01041 -0.01029 -3.13292 D50 -0.82468 -0.00347 0.00000 -0.05296 -0.05301 -0.87769 D51 3.12896 -0.00079 0.00000 -0.01006 -0.01005 3.11892 D52 1.12310 0.00034 0.00000 -0.01274 -0.01259 1.11050 D53 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00008 D54 2.18102 -0.00176 0.00000 -0.00411 -0.00418 2.17684 D55 -2.08839 -0.00132 0.00000 -0.00156 -0.00160 -2.08999 D56 -2.18119 0.00176 0.00000 0.00412 0.00420 -2.17700 D57 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D58 2.01368 0.00044 0.00000 0.00256 0.00259 2.01628 D59 2.08822 0.00132 0.00000 0.00157 0.00161 2.08983 D60 -2.01386 -0.00044 0.00000 -0.00255 -0.00258 -2.01645 D61 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D62 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D63 1.80773 0.00091 0.00000 -0.02778 -0.02745 1.78028 D64 -1.92004 -0.00473 0.00000 -0.01441 -0.01436 -1.93440 D65 -1.80767 -0.00091 0.00000 0.02776 0.02743 -1.78023 D66 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D67 2.55550 -0.00564 0.00000 0.01335 0.01307 2.56857 D68 1.91998 0.00473 0.00000 0.01442 0.01437 1.93435 D69 -2.55545 0.00564 0.00000 -0.01337 -0.01309 -2.56854 D70 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D71 1.89191 0.00059 0.00000 0.01091 0.01099 1.90290 D72 -2.77836 0.00602 0.00000 0.02786 0.02795 -2.75042 D73 -0.09648 -0.00019 0.00000 0.01346 0.01337 -0.08311 D74 -1.89189 -0.00059 0.00000 -0.01091 -0.01099 -1.90288 D75 0.09654 0.00019 0.00000 -0.01347 -0.01337 0.08316 D76 2.77832 -0.00602 0.00000 -0.02785 -0.02794 2.75038 D77 0.15265 0.00084 0.00000 -0.02008 -0.02008 0.13257 D78 2.17550 0.00393 0.00000 0.01702 0.01730 2.19280 D79 -1.88898 -0.00396 0.00000 -0.05222 -0.05244 -1.94141 D80 -0.15267 -0.00084 0.00000 0.02008 0.02008 -0.13259 D81 -2.17552 -0.00393 0.00000 -0.01702 -0.01729 -2.19282 D82 1.88895 0.00396 0.00000 0.05222 0.05244 1.94139 Item Value Threshold Converged? Maximum Force 0.015477 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190888 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-4.003895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284170 0.078068 0.033122 2 6 0 0.091320 0.735557 -1.127654 3 6 0 0.091468 -1.988557 -1.127769 4 6 0 -0.284100 -1.331206 0.033054 5 1 0 -0.761044 0.621797 0.844655 6 1 0 -0.760922 -1.875059 0.844536 7 6 0 1.157610 0.149812 -2.027252 8 1 0 1.060458 0.543156 -3.050254 9 1 0 2.135959 0.509102 -1.669102 10 6 0 1.157654 -1.402624 -2.027363 11 1 0 1.060439 -1.795828 -3.050413 12 1 0 2.136055 -1.761908 -1.669350 13 1 0 -0.060165 -3.063491 -1.211865 14 1 0 -0.060396 1.810489 -1.211638 15 6 0 -1.613221 -1.320107 -2.416781 16 1 0 -1.260756 -2.006659 -3.169334 17 6 0 -1.613226 0.067200 -2.416704 18 1 0 -1.260812 0.753820 -3.169221 19 8 0 -2.730098 -1.777461 -1.716926 20 8 0 -2.730140 0.524457 -1.716828 21 6 0 -3.382546 -0.626535 -1.174015 22 1 0 -4.434377 -0.626540 -1.490372 23 1 0 -3.279443 -0.626585 -0.082044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385888 0.000000 3 C 2.399939 2.724114 0.000000 4 C 1.409274 2.399936 1.385883 0.000000 5 H 1.087031 2.151619 3.381003 2.168039 0.000000 6 H 2.168038 3.381000 2.151613 1.087031 2.496856 7 C 2.515754 1.513059 2.553106 2.918357 3.485950 8 H 3.395812 2.161629 3.323320 3.850696 4.300508 9 H 2.990048 2.127205 3.272810 3.484359 3.837226 10 C 2.918373 2.553108 1.513056 2.515765 4.003519 11 H 3.850669 3.323267 2.161622 3.395796 4.932977 12 H 3.484453 3.272875 2.127208 2.990123 4.516133 13 H 3.386674 3.802999 1.088828 2.144943 4.278066 14 H 2.144944 1.088829 3.803005 3.386672 2.476335 15 C 3.118220 2.965310 2.239273 2.787181 3.890265 16 H 3.944050 3.676454 2.448842 3.415462 4.823961 17 C 2.787141 2.239158 2.965379 3.118241 3.416175 18 H 3.415476 2.448794 3.676523 3.944092 4.047023 19 O 3.533867 3.823990 2.890139 3.040473 4.024339 20 O 3.040454 2.890039 3.824095 3.533933 3.232338 21 C 3.399055 3.731646 3.731758 3.399109 3.536330 22 H 4.476798 4.740127 4.740237 4.476849 4.528142 23 H 3.079197 3.782958 3.783061 3.079255 2.959655 6 7 8 9 10 6 H 0.000000 7 C 4.003503 0.000000 8 H 4.933009 1.100314 0.000000 9 H 4.516029 1.102056 1.750840 0.000000 10 C 3.485962 1.552436 2.200411 2.177183 0.000000 11 H 4.300496 2.200413 2.338984 2.894385 1.100315 12 H 3.837304 2.177183 2.894326 2.271010 1.102056 13 H 2.476331 3.531735 4.200401 4.218465 2.215085 14 H 4.278066 2.215087 2.498591 2.593619 3.531734 15 C 3.416222 3.160681 3.319879 4.238087 2.799323 16 H 4.047012 3.435581 3.450184 4.485245 2.741836 17 C 3.890305 2.799292 2.788639 3.848452 3.160656 18 H 4.824017 2.741840 2.333845 3.721331 3.435560 19 O 3.232377 4.350282 4.640187 5.376724 3.918098 20 O 4.024435 3.918077 4.018335 4.866358 4.350289 21 C 3.536420 4.684415 4.962734 5.655854 4.684435 22 H 4.528230 5.671092 5.830492 6.670153 5.671109 23 H 2.959761 4.906533 5.386400 5.756311 4.906560 11 12 13 14 15 11 H 0.000000 12 H 1.750838 0.000000 13 H 2.498596 2.593606 0.000000 14 H 4.200344 4.218521 4.873980 0.000000 15 C 2.788595 3.848495 2.627393 3.696521 0.000000 16 H 2.333782 3.721315 2.527845 4.454667 1.077924 17 C 3.319781 4.238076 3.696601 2.627265 1.387307 18 H 3.450077 4.485221 4.454734 2.527782 2.234173 19 O 4.018295 4.866410 3.006243 4.500667 1.395128 20 O 4.640115 5.376763 4.500791 3.006099 2.267125 21 C 4.962684 5.655916 4.120485 4.120337 2.270687 22 H 5.830434 6.670208 5.014980 5.014829 3.049293 23 H 5.386364 5.756398 4.192702 4.192561 2.950977 16 17 18 19 20 16 H 0.000000 17 C 2.234184 0.000000 18 H 2.760478 1.077926 0.000000 19 O 2.078698 2.267127 3.267314 0.000000 20 O 3.267324 1.395137 2.078696 2.301917 0.000000 21 C 3.223047 2.270690 3.223038 1.430060 1.430056 22 H 3.846493 3.049304 3.846484 2.068940 2.068937 23 H 3.938409 2.950974 3.938406 2.073436 2.073439 21 22 23 21 C 0.000000 22 H 1.098376 0.000000 23 H 1.096828 1.821335 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 0.700200 0.704573 1.465586 2 6 0 1.042194 1.362046 0.294494 3 6 0 1.042327 -1.362068 0.294412 4 6 0 0.700262 -0.704700 1.465535 5 1 0 0.246838 1.248316 2.290475 6 1 0 0.246946 -1.248540 2.290387 7 6 0 2.082200 0.776284 -0.635355 8 1 0 1.955703 1.169614 -1.655149 9 1 0 3.070435 1.135574 -0.305462 10 6 0 2.082234 -0.776152 -0.635446 11 1 0 1.955669 -1.169370 -1.655276 12 1 0 3.070514 -1.135436 -0.305682 13 1 0 0.888336 -2.437003 0.214721 14 1 0 0.888132 2.436977 0.214888 15 6 0 -0.698684 -0.693628 -0.945108 16 1 0 -0.367986 -1.380191 -1.707467 17 6 0 -0.698681 0.693679 -0.945050 18 1 0 -0.368027 1.380287 -1.707389 19 8 0 -1.794998 -1.150967 -0.213452 20 8 0 -1.795028 1.150950 -0.213384 21 6 0 -2.431576 -0.000031 0.347961 22 1 0 -3.492061 -0.000036 0.061950 23 1 0 -2.297147 -0.000067 1.436520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376531 1.0404668 0.9659906 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 653.9192019841 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000007 -0.013852 0.000002 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121083 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.002929719 -0.004709521 0.004936600 2 6 -0.004619497 -0.000729607 -0.006810002 3 6 -0.004621024 0.000730432 -0.006810910 4 6 0.002929158 0.004709992 0.004937169 5 1 -0.000908407 0.000056705 -0.000292829 6 1 -0.000908069 -0.000056827 -0.000292917 7 6 0.004726305 0.002882520 0.000219433 8 1 -0.000432943 0.000035457 0.001384332 9 1 -0.001480808 -0.000607673 -0.001113014 10 6 0.004726289 -0.002882001 0.000218245 11 1 -0.000432365 -0.000035720 0.001384511 12 1 -0.001480567 0.000607758 -0.001112842 13 1 0.000906553 -0.000172875 0.001928781 14 1 0.000906872 0.000172358 0.001928925 15 6 -0.000435954 -0.006643857 0.006960816 16 1 -0.000160960 0.002436591 -0.004639885 17 6 -0.000436622 0.006642715 0.006961570 18 1 -0.000160288 -0.002436625 -0.004640012 19 8 -0.001791126 0.004434612 -0.000189548 20 8 -0.001791240 -0.004434795 -0.000189778 21 6 0.005968171 0.000000536 -0.006589263 22 1 -0.000466869 -0.000000163 0.002492278 23 1 -0.002966328 -0.000000011 -0.000671660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961570 RMS 0.003212415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892371 RMS 0.001175722 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41542 0.41745 0.43865 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.55904 0.55901 -0.17959 0.17959 0.14574 D72 R18 D1 D29 D4 1 -0.14573 -0.12719 0.11962 -0.11962 0.11607 RFO step: Lambda0=5.922387993D-04 Lambda=-2.37177024D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506254 RMS(Int)= 0.00048810 Iteration 2 RMS(Cart)= 0.00053733 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R2 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R5 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R6 4.23140 0.00085 0.00000 0.11080 0.11083 4.34223 R7 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R8 2.85926 0.00122 0.00000 0.00298 0.00297 2.86223 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 4.23161 0.00085 0.00000 0.11064 0.11067 4.34229 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R15 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R16 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R17 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R18 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R19 2.63641 -0.00146 0.00000 -0.01139 -0.01140 2.62501 R20 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R21 2.63643 -0.00146 0.00000 -0.01140 -0.01142 2.62501 R22 2.70242 -0.00360 0.00000 -0.01190 -0.01186 2.69056 R23 2.70241 -0.00360 0.00000 -0.01189 -0.01185 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A2 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A3 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A4 2.10048 -0.00011 0.00000 0.00312 0.00318 2.10365 A5 2.08888 -0.00032 0.00000 -0.00969 -0.00980 2.07908 A6 1.70552 0.00112 0.00000 0.00240 0.00243 1.70795 A7 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02441 A8 1.64952 0.00032 0.00000 -0.00913 -0.00921 1.64030 A9 1.71550 0.00007 0.00000 0.01325 0.01334 1.72884 A10 2.10050 -0.00011 0.00000 0.00310 0.00316 2.10366 A11 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A12 1.70547 0.00112 0.00000 0.00243 0.00246 1.70793 A13 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A14 1.64946 0.00032 0.00000 -0.00910 -0.00918 1.64028 A15 1.71553 0.00007 0.00000 0.01325 0.01334 1.72886 A16 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A17 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A18 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A19 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A20 1.88198 0.00060 0.00000 0.00301 0.00303 1.88501 A21 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A22 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A23 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A24 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A25 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A26 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A27 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A28 1.93630 0.00054 0.00000 0.00177 0.00178 1.93808 A29 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A30 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A31 1.53362 0.00095 0.00000 0.01028 0.00992 1.54354 A32 1.87390 -0.00034 0.00000 -0.00521 -0.00514 1.86876 A33 1.79550 0.00236 0.00000 0.01206 0.01206 1.80755 A34 2.26134 -0.00151 0.00000 -0.03792 -0.03789 2.22346 A35 1.98580 0.00117 0.00000 0.02802 0.02796 2.01376 A36 1.90476 -0.00104 0.00000 0.00228 0.00214 1.90690 A37 1.87393 -0.00034 0.00000 -0.00523 -0.00516 1.86877 A38 1.53367 0.00095 0.00000 0.01023 0.00987 1.54355 A39 1.79549 0.00236 0.00000 0.01205 0.01204 1.80754 A40 2.26132 -0.00151 0.00000 -0.03790 -0.03787 2.22346 A41 1.90475 -0.00104 0.00000 0.00229 0.00215 1.90691 A42 1.98578 0.00117 0.00000 0.02804 0.02797 2.01376 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A46 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A47 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A48 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A49 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A50 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 D1 -0.60032 -0.00134 0.00000 0.01202 0.01201 -0.58831 D2 2.96072 0.00040 0.00000 0.01789 0.01782 2.97854 D3 1.14264 -0.00029 0.00000 0.00344 0.00336 1.14600 D4 2.76064 -0.00062 0.00000 0.04246 0.04247 2.80311 D5 0.03850 0.00112 0.00000 0.04833 0.04828 0.08678 D6 -1.77958 0.00043 0.00000 0.03388 0.03382 -1.74576 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 -2.92321 0.00073 0.00000 0.03061 0.03067 -2.89254 D9 2.92323 -0.00073 0.00000 -0.03064 -0.03070 2.89253 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 2.74972 0.00111 0.00000 -0.01422 -0.01422 2.73549 D12 -1.53219 0.00098 0.00000 -0.01524 -0.01524 -1.54743 D13 0.56973 0.00117 0.00000 -0.01227 -0.01225 0.55748 D14 -0.79559 -0.00059 0.00000 -0.02305 -0.02306 -0.81865 D15 1.20569 -0.00072 0.00000 -0.02407 -0.02408 1.18161 D16 -2.97558 -0.00053 0.00000 -0.02109 -0.02109 -2.99666 D17 0.97520 -0.00039 0.00000 -0.01206 -0.01204 0.96316 D18 2.97647 -0.00052 0.00000 -0.01308 -0.01305 2.96343 D19 -1.20479 -0.00033 0.00000 -0.01011 -0.01006 -1.21485 D20 -0.99563 0.00027 0.00000 0.00273 0.00270 -0.99293 D21 3.00097 0.00161 0.00000 0.04059 0.04058 3.04155 D22 1.01278 0.00004 0.00000 0.00866 0.00848 1.02127 D23 1.12454 0.00043 0.00000 0.00445 0.00446 1.12901 D24 -1.16205 0.00176 0.00000 0.04231 0.04235 -1.11970 D25 3.13296 0.00020 0.00000 0.01038 0.01025 -3.13998 D26 -3.11888 0.00031 0.00000 0.00891 0.00889 -3.10999 D27 0.87772 0.00164 0.00000 0.04677 0.04678 0.92450 D28 -1.11046 0.00007 0.00000 0.01484 0.01468 -1.09578 D29 0.60026 0.00134 0.00000 -0.01197 -0.01196 0.58830 D30 -2.76069 0.00062 0.00000 -0.04242 -0.04244 -2.80312 D31 -2.96069 -0.00040 0.00000 -0.01791 -0.01785 -2.97853 D32 -0.03845 -0.00112 0.00000 -0.04837 -0.04832 -0.08677 D33 -1.14262 0.00029 0.00000 -0.00345 -0.00337 -1.14598 D34 1.77962 -0.00043 0.00000 -0.03390 -0.03384 1.74578 D35 -0.56960 -0.00117 0.00000 0.01222 0.01220 -0.55740 D36 -2.74958 -0.00111 0.00000 0.01418 0.01418 -2.73541 D37 1.53233 -0.00098 0.00000 0.01519 0.01519 1.54751 D38 2.97562 0.00053 0.00000 0.02111 0.02111 2.99672 D39 0.79564 0.00059 0.00000 0.02307 0.02308 0.81872 D40 -1.20564 0.00072 0.00000 0.02409 0.02410 -1.18154 D41 1.20483 0.00033 0.00000 0.01012 0.01006 1.21489 D42 -0.97515 0.00039 0.00000 0.01207 0.01204 -0.96311 D43 -2.97643 0.00052 0.00000 0.01309 0.01305 -2.96337 D44 -3.00093 -0.00161 0.00000 -0.04059 -0.04059 -3.04152 D45 0.99567 -0.00027 0.00000 -0.00274 -0.00270 0.99297 D46 -1.01274 -0.00004 0.00000 -0.00867 -0.00849 -1.02123 D47 1.16208 -0.00176 0.00000 -0.04231 -0.04235 1.11972 D48 -1.12451 -0.00043 0.00000 -0.00446 -0.00447 -1.12897 D49 -3.13292 -0.00019 0.00000 -0.01038 -0.01026 3.14001 D50 -0.87769 -0.00164 0.00000 -0.04677 -0.04678 -0.92447 D51 3.11892 -0.00031 0.00000 -0.00892 -0.00890 3.11002 D52 1.11050 -0.00007 0.00000 -0.01484 -0.01468 1.09582 D53 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D54 2.17684 -0.00068 0.00000 -0.00607 -0.00609 2.17075 D55 -2.08999 -0.00050 0.00000 -0.00435 -0.00436 -2.09435 D56 -2.17700 0.00068 0.00000 0.00612 0.00614 -2.17086 D57 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00006 D58 2.01628 0.00017 0.00000 0.00174 0.00176 2.01803 D59 2.08983 0.00050 0.00000 0.00440 0.00441 2.09423 D60 -2.01645 -0.00017 0.00000 -0.00169 -0.00171 -2.01815 D61 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D62 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D63 1.78028 0.00026 0.00000 -0.00933 -0.00928 1.77100 D64 -1.93440 -0.00208 0.00000 -0.01243 -0.01240 -1.94680 D65 -1.78023 -0.00026 0.00000 0.00926 0.00921 -1.77102 D66 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D67 2.56857 -0.00234 0.00000 -0.00318 -0.00319 2.56539 D68 1.93435 0.00208 0.00000 0.01246 0.01243 1.94677 D69 -2.56854 0.00234 0.00000 0.00313 0.00314 -2.56540 D70 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00001 D71 1.90290 0.00032 0.00000 0.03270 0.03267 1.93557 D72 -2.75042 0.00276 0.00000 0.05686 0.05713 -2.69329 D73 -0.08311 -0.00001 0.00000 0.03189 0.03178 -0.05133 D74 -1.90288 -0.00032 0.00000 -0.03271 -0.03268 -1.93556 D75 0.08316 0.00001 0.00000 -0.03193 -0.03182 0.05134 D76 2.75038 -0.00276 0.00000 -0.05682 -0.05708 2.69330 D77 0.13257 0.00015 0.00000 -0.05043 -0.05043 0.08214 D78 2.19280 0.00124 0.00000 -0.02873 -0.02869 2.16411 D79 -1.94141 -0.00148 0.00000 -0.06284 -0.06283 -2.00424 D80 -0.13259 -0.00015 0.00000 0.05044 0.05044 -0.08214 D81 -2.19282 -0.00124 0.00000 0.02874 0.02870 -2.16411 D82 1.94139 0.00148 0.00000 0.06286 0.06285 2.00423 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217516 0.001800 NO RMS Displacement 0.035038 0.001200 NO Predicted change in Energy=-9.748757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234915 0.078995 0.057132 2 6 0 0.124719 0.739139 -1.104281 3 6 0 0.124822 -1.992118 -1.104423 4 6 0 -0.234857 -1.332119 0.057059 5 1 0 -0.727584 0.619626 0.861842 6 1 0 -0.727475 -1.872873 0.861717 7 6 0 1.169561 0.152522 -2.030717 8 1 0 1.041372 0.546960 -3.047682 9 1 0 2.154671 0.511400 -1.702134 10 6 0 1.169594 -1.405326 -2.030829 11 1 0 1.041362 -1.799625 -3.047843 12 1 0 2.154738 -1.764211 -1.702356 13 1 0 -0.017334 -3.069775 -1.167259 14 1 0 -0.017523 1.816791 -1.167011 15 6 0 -1.642272 -1.317494 -2.409156 16 1 0 -1.279926 -1.973558 -3.187270 17 6 0 -1.642296 0.064569 -2.409092 18 1 0 -1.279970 0.720714 -3.187146 19 8 0 -2.754174 -1.775690 -1.713948 20 8 0 -2.754219 0.522664 -1.713852 21 6 0 -3.427369 -0.626547 -1.210520 22 1 0 -4.470831 -0.626553 -1.557944 23 1 0 -3.394547 -0.626593 -0.113803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383476 0.000000 3 C 2.401694 2.731257 0.000000 4 C 1.411115 2.401691 1.383477 0.000000 5 H 1.087457 2.146240 3.378461 2.167894 0.000000 6 H 2.167894 3.378460 2.146238 1.087457 2.492499 7 C 2.517354 1.514629 2.559097 2.921533 3.490594 8 H 3.389361 2.157311 3.326144 3.846961 4.291720 9 H 2.998685 2.128380 3.277979 3.493303 3.859155 10 C 2.921547 2.559099 1.514629 2.517363 4.008398 11 H 3.846942 3.326108 2.157308 3.389352 4.926214 12 H 3.493372 3.278023 2.128385 2.998735 4.534928 13 H 3.385444 3.812083 1.088807 2.136754 4.270056 14 H 2.136754 1.088807 3.812082 3.385442 2.460414 15 C 3.164398 3.009102 2.297840 2.839585 3.910053 16 H 3.978839 3.697376 2.512352 3.468325 4.839937 17 C 2.839575 2.297807 3.009124 3.164415 3.441482 18 H 3.468326 2.512333 3.697382 3.978851 4.087745 19 O 3.594892 3.870928 2.950760 3.111299 4.059470 20 O 3.111289 2.950715 3.870971 3.594931 3.278849 21 C 3.506636 3.807061 3.807112 3.506668 3.624427 22 H 4.587946 4.815600 4.815650 4.587977 4.628199 23 H 3.241967 3.902756 3.902813 3.242006 3.101232 6 7 8 9 10 6 H 0.000000 7 C 4.008385 0.000000 8 H 4.926237 1.098286 0.000000 9 H 4.534849 1.098728 1.746769 0.000000 10 C 3.490601 1.557847 2.204960 2.179967 0.000000 11 H 4.291714 2.204962 2.346585 2.896762 1.098286 12 H 3.859201 2.179967 2.896722 2.275611 1.098727 13 H 2.460410 3.540830 4.211605 4.222383 2.219222 14 H 4.270058 2.219223 2.504127 2.590141 3.540828 15 C 3.441498 3.195398 3.329542 4.273349 2.838563 16 H 4.087742 3.443518 3.429419 4.491893 2.767741 17 C 3.910086 2.838564 2.800458 3.887982 3.195371 18 H 4.839963 2.767738 2.332009 3.747777 3.443469 19 O 3.278873 4.383383 4.645397 5.415504 3.953927 20 O 4.059538 3.953918 4.023208 4.908917 4.383370 21 C 3.624490 4.734072 4.972114 5.718022 4.734075 22 H 4.628260 5.713537 5.829308 6.724062 5.713537 23 H 3.101311 5.011254 5.446306 5.883167 5.011267 11 12 13 14 15 11 H 0.000000 12 H 1.746767 0.000000 13 H 2.504139 2.590121 0.000000 14 H 4.211559 4.222427 4.886566 0.000000 15 C 2.800404 3.887983 2.693180 3.742523 0.000000 16 H 2.331967 3.747761 2.622265 4.476813 1.080359 17 C 3.329450 4.273333 3.742560 2.693128 1.382063 18 H 3.429300 4.491845 4.476829 2.622233 2.211521 19 O 4.023176 4.908940 3.076332 4.549101 1.389094 20 O 4.645320 5.415514 4.549167 3.076249 2.259659 21 C 4.972064 5.718050 4.195184 4.195098 2.258474 22 H 5.829252 6.724083 5.094664 5.094577 3.033596 23 H 5.446273 5.883217 4.299357 4.299264 2.969252 16 17 18 19 20 16 H 0.000000 17 C 2.211523 0.000000 18 H 2.694272 1.080359 0.000000 19 O 2.093618 2.259657 3.252019 0.000000 20 O 3.252019 1.389095 2.093617 2.298354 0.000000 21 C 3.214574 2.258473 3.214574 1.423784 1.423783 22 H 3.827663 3.033598 3.827666 2.071657 2.071657 23 H 3.966376 2.969250 3.966373 2.071465 2.071466 21 22 23 21 C 0.000000 22 H 1.099780 0.000000 23 H 1.097209 1.801091 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 0.771848 0.705531 1.471793 2 6 0 1.079719 1.365624 0.295571 3 6 0 1.079775 -1.365633 0.295530 4 6 0 0.771881 -0.705584 1.471772 5 1 0 0.315298 1.246200 2.297506 6 1 0 0.315364 -1.246299 2.297473 7 6 0 2.082512 0.778954 -0.676193 8 1 0 1.909429 1.173355 -1.686500 9 1 0 3.081209 1.137828 -0.391560 10 6 0 2.082515 -0.778894 -0.676246 11 1 0 1.909376 -1.173230 -1.686570 12 1 0 3.081231 -1.137783 -0.391697 13 1 0 0.934959 -2.443290 0.239092 14 1 0 0.934856 2.443276 0.239159 15 6 0 -0.743342 -0.691029 -0.929713 16 1 0 -0.415811 -1.347128 -1.723081 17 6 0 -0.743342 0.691034 -0.929702 18 1 0 -0.415809 1.347144 -1.723060 19 8 0 -1.823382 -1.149179 -0.185941 20 8 0 -1.823387 1.149175 -0.185932 21 6 0 -2.473610 -0.000006 0.346754 22 1 0 -3.531431 -0.000007 0.045869 23 1 0 -2.392264 -0.000011 1.440943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282079 1.0116686 0.9432037 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 650.1583520410 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000013 -0.008546 0.000005 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149157 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 0.000393566 -0.000459839 0.000595304 2 6 -0.000536993 -0.000002769 -0.000935921 3 6 -0.000536995 0.000003640 -0.000935127 4 6 0.000393867 0.000459296 0.000594332 5 1 0.000031304 -0.000000588 0.000052838 6 1 0.000031216 0.000000593 0.000052842 7 6 0.000502401 0.000109473 0.000202747 8 1 -0.000090823 -0.000019511 0.000022720 9 1 0.000050119 0.000021915 -0.000075278 10 6 0.000501811 -0.000109582 0.000202710 11 1 -0.000090609 0.000019533 0.000022707 12 1 0.000050139 -0.000021869 -0.000075049 13 1 0.000220404 -0.000046345 0.000261295 14 1 0.000220861 0.000046485 0.000261634 15 6 0.000667295 -0.001226693 0.000489461 16 1 -0.000239848 0.000255278 -0.000524572 17 6 0.000668318 0.001226217 0.000490296 18 1 -0.000239992 -0.000255350 -0.000525009 19 8 -0.000623628 0.000156818 0.000094395 20 8 -0.000624702 -0.000156918 0.000094511 21 6 -0.000492573 0.000000160 0.000082188 22 1 -0.000063459 0.000000038 -0.000240713 23 1 -0.000191680 0.000000018 -0.000208312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226693 RMS 0.000400604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851593 RMS 0.000235718 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25512 0.25893 0.26125 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41537 0.41740 0.43850 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 -0.56209 -0.56208 -0.17461 0.17460 0.15433 D76 R18 D29 D1 D35 1 -0.15433 0.12449 0.11763 -0.11763 -0.11193 RFO step: Lambda0=7.346149958D-06 Lambda=-1.89449902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396004 RMS(Int)= 0.00047473 Iteration 2 RMS(Cart)= 0.00056903 RMS(Int)= 0.00011878 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 4.34223 0.00051 0.00000 0.02133 0.02132 4.36355 R7 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R8 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 4.34229 0.00050 0.00000 0.02137 0.02136 4.36365 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R16 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R17 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R20 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R21 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 R22 2.69056 0.00008 0.00000 -0.00002 -0.00003 2.69053 R23 2.69056 0.00008 0.00000 -0.00002 -0.00004 2.69052 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A2 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A3 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A4 2.10365 -0.00013 0.00000 0.00023 0.00022 2.10388 A5 2.07908 -0.00001 0.00000 -0.00176 -0.00180 2.07729 A6 1.70795 0.00034 0.00000 -0.00025 -0.00022 1.70773 A7 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A8 1.64030 -0.00002 0.00000 -0.00101 -0.00105 1.63925 A9 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73455 A10 2.10366 -0.00013 0.00000 0.00023 0.00022 2.10389 A11 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A12 1.70793 0.00034 0.00000 -0.00025 -0.00022 1.70771 A13 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A14 1.64028 -0.00002 0.00000 -0.00101 -0.00105 1.63923 A15 1.72886 -0.00001 0.00000 0.00569 0.00570 1.73456 A16 2.06816 0.00000 0.00000 0.00065 0.00067 2.06884 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A18 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A19 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A20 1.88501 0.00007 0.00000 0.00082 0.00083 1.88584 A21 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A22 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A23 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A24 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A25 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A26 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A27 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A28 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A29 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A30 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 A31 1.54354 -0.00001 0.00000 0.00362 0.00359 1.54712 A32 1.86876 -0.00012 0.00000 -0.00116 -0.00115 1.86761 A33 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A34 2.22346 -0.00006 0.00000 -0.00600 -0.00594 2.21752 A35 2.01376 0.00004 0.00000 0.00359 0.00369 2.01745 A36 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A37 1.86877 -0.00012 0.00000 -0.00115 -0.00114 1.86763 A38 1.54355 -0.00001 0.00000 0.00364 0.00361 1.54715 A39 1.80754 0.00078 0.00000 0.00154 0.00166 1.80920 A40 2.22346 -0.00006 0.00000 -0.00601 -0.00595 2.21751 A41 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90698 A42 2.01376 0.00004 0.00000 0.00358 0.00369 2.01744 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A47 1.91691 0.00009 0.00000 -0.00180 -0.00164 1.91528 A48 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91692 0.00009 0.00000 -0.00180 -0.00163 1.91528 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.58831 -0.00023 0.00000 0.00259 0.00259 -0.58572 D2 2.97854 0.00011 0.00000 0.00736 0.00734 2.98588 D3 1.14600 -0.00008 0.00000 0.00130 0.00126 1.14726 D4 2.80311 -0.00020 0.00000 0.00025 0.00026 2.80337 D5 0.08678 0.00014 0.00000 0.00502 0.00502 0.09179 D6 -1.74576 -0.00005 0.00000 -0.00105 -0.00107 -1.74683 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.89254 0.00002 0.00000 -0.00245 -0.00243 -2.89498 D9 2.89253 -0.00002 0.00000 0.00247 0.00245 2.89498 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.73549 0.00020 0.00000 -0.00467 -0.00467 2.73082 D12 -1.54743 0.00020 0.00000 -0.00497 -0.00497 -1.55240 D13 0.55748 0.00022 0.00000 -0.00255 -0.00255 0.55493 D14 -0.81865 -0.00014 0.00000 -0.00966 -0.00966 -0.82832 D15 1.18161 -0.00013 0.00000 -0.00996 -0.00996 1.17165 D16 -2.99666 -0.00011 0.00000 -0.00754 -0.00755 -3.00421 D17 0.96316 -0.00016 0.00000 -0.00380 -0.00381 0.95936 D18 2.96343 -0.00016 0.00000 -0.00410 -0.00410 2.95932 D19 -1.21485 -0.00014 0.00000 -0.00168 -0.00169 -1.21654 D20 -0.99293 0.00011 0.00000 0.00018 0.00022 -0.99271 D21 3.04155 0.00020 0.00000 0.00549 0.00547 3.04702 D22 1.02127 0.00009 0.00000 0.00073 0.00059 1.02186 D23 1.12901 0.00003 0.00000 0.00017 0.00020 1.12920 D24 -1.11970 0.00012 0.00000 0.00548 0.00545 -1.11425 D25 -3.13998 0.00001 0.00000 0.00072 0.00057 -3.13941 D26 -3.10999 0.00003 0.00000 0.00062 0.00067 -3.10931 D27 0.92450 0.00012 0.00000 0.00593 0.00593 0.93042 D28 -1.09578 0.00001 0.00000 0.00117 0.00104 -1.09474 D29 0.58830 0.00023 0.00000 -0.00260 -0.00260 0.58570 D30 -2.80312 0.00020 0.00000 -0.00025 -0.00026 -2.80339 D31 -2.97853 -0.00011 0.00000 -0.00735 -0.00733 -2.98587 D32 -0.08677 -0.00014 0.00000 -0.00500 -0.00500 -0.09177 D33 -1.14598 0.00008 0.00000 -0.00130 -0.00127 -1.14725 D34 1.74578 0.00005 0.00000 0.00105 0.00107 1.74685 D35 -0.55740 -0.00022 0.00000 0.00252 0.00253 -0.55487 D36 -2.73541 -0.00020 0.00000 0.00464 0.00464 -2.73077 D37 1.54751 -0.00020 0.00000 0.00494 0.00494 1.55245 D38 2.99672 0.00011 0.00000 0.00749 0.00750 3.00423 D39 0.81872 0.00014 0.00000 0.00961 0.00962 0.82833 D40 -1.18154 0.00013 0.00000 0.00991 0.00991 -1.17163 D41 1.21489 0.00014 0.00000 0.00165 0.00166 1.21655 D42 -0.96311 0.00016 0.00000 0.00377 0.00377 -0.95934 D43 -2.96337 0.00016 0.00000 0.00407 0.00407 -2.95930 D44 -3.04152 -0.00020 0.00000 -0.00549 -0.00548 -3.04699 D45 0.99297 -0.00011 0.00000 -0.00019 -0.00023 0.99274 D46 -1.02123 -0.00009 0.00000 -0.00074 -0.00060 -1.02183 D47 1.11972 -0.00012 0.00000 -0.00548 -0.00545 1.11427 D48 -1.12897 -0.00003 0.00000 -0.00018 -0.00020 -1.12918 D49 3.14001 -0.00001 0.00000 -0.00072 -0.00057 3.13944 D50 -0.92447 -0.00012 0.00000 -0.00593 -0.00593 -0.93040 D51 3.11002 -0.00003 0.00000 -0.00063 -0.00068 3.10934 D52 1.09582 -0.00001 0.00000 -0.00118 -0.00105 1.09477 D53 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D54 2.17075 -0.00007 0.00000 -0.00227 -0.00227 2.16848 D55 -2.09435 -0.00007 0.00000 -0.00216 -0.00215 -2.09650 D56 -2.17086 0.00007 0.00000 0.00232 0.00231 -2.16854 D57 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D58 2.01803 0.00000 0.00000 0.00014 0.00014 2.01817 D59 2.09423 0.00007 0.00000 0.00220 0.00220 2.09643 D60 -2.01815 0.00000 0.00000 -0.00009 -0.00009 -2.01824 D61 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D62 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D63 1.77100 -0.00014 0.00000 0.00111 0.00110 1.77210 D64 -1.94680 -0.00071 0.00000 -0.00134 -0.00138 -1.94818 D65 -1.77102 0.00014 0.00000 -0.00107 -0.00106 -1.77208 D66 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D67 2.56539 -0.00058 0.00000 -0.00242 -0.00245 2.56294 D68 1.94677 0.00071 0.00000 0.00133 0.00138 1.94815 D69 -2.56540 0.00058 0.00000 0.00244 0.00247 -2.56292 D70 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D71 1.93557 0.00019 0.00000 0.04149 0.04148 1.97705 D72 -2.69329 0.00058 0.00000 0.04740 0.04745 -2.64584 D73 -0.05133 0.00006 0.00000 0.04195 0.04195 -0.00937 D74 -1.93556 -0.00018 0.00000 -0.04150 -0.04148 -1.97704 D75 0.05134 -0.00006 0.00000 -0.04193 -0.04193 0.00941 D76 2.69330 -0.00058 0.00000 -0.04743 -0.04748 2.64582 D77 0.08214 -0.00009 0.00000 -0.06713 -0.06712 0.01502 D78 2.16411 -0.00022 0.00000 -0.06457 -0.06466 2.09944 D79 -2.00424 -0.00016 0.00000 -0.06485 -0.06475 -2.06899 D80 -0.08214 0.00009 0.00000 0.06712 0.06711 -0.01503 D81 -2.16411 0.00022 0.00000 0.06457 0.06466 -2.09945 D82 2.00423 0.00016 0.00000 0.06484 0.06474 2.06898 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178916 0.001800 NO RMS Displacement 0.023918 0.001200 NO Predicted change in Energy=-9.480553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211809 0.079181 0.065362 2 6 0 0.138367 0.740045 -1.098288 3 6 0 0.138472 -1.993026 -1.098428 4 6 0 -0.211757 -1.332309 0.065286 5 1 0 -0.696199 0.619364 0.875388 6 1 0 -0.696104 -1.872615 0.875256 7 6 0 1.173661 0.152710 -2.035502 8 1 0 1.032595 0.546073 -3.051210 9 1 0 2.162423 0.512937 -1.719376 10 6 0 1.173703 -1.405516 -2.035601 11 1 0 1.032624 -1.798759 -3.051355 12 1 0 2.162495 -1.765731 -1.719556 13 1 0 0.001337 -3.071748 -1.155129 14 1 0 0.001165 1.818764 -1.154870 15 6 0 -1.649267 -1.317614 -2.394556 16 1 0 -1.292773 -1.968846 -3.180044 17 6 0 -1.649283 0.064698 -2.394481 18 1 0 -1.292826 0.716011 -3.179919 19 8 0 -2.756341 -1.776053 -1.691058 20 8 0 -2.756387 0.523029 -1.690951 21 6 0 -3.458417 -0.626546 -1.229720 22 1 0 -4.480907 -0.626548 -1.637669 23 1 0 -3.489225 -0.626601 -0.133096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383273 0.000000 3 C 2.402321 2.733071 0.000000 4 C 1.411490 2.402320 1.383271 0.000000 5 H 1.087462 2.146267 3.378936 2.167944 0.000000 6 H 2.167943 3.378936 2.146263 1.087462 2.491979 7 C 2.517651 1.514981 2.560060 2.921981 3.491049 8 H 3.388149 2.156658 3.325634 3.845683 4.290953 9 H 3.001735 2.129349 3.280519 3.496667 3.862103 10 C 2.921988 2.560060 1.514980 2.517654 4.008807 11 H 3.845672 3.325612 2.156657 3.388142 4.924983 12 H 3.496706 3.280545 2.129350 3.001763 4.538121 13 H 3.385762 3.814678 1.088881 2.135525 4.270113 14 H 2.135526 1.088881 3.814680 3.385761 2.459029 15 C 3.173093 3.018262 2.309143 2.849118 3.918260 16 H 3.986923 3.704046 2.526296 3.479359 4.847810 17 C 2.849099 2.309091 3.018286 3.173099 3.450806 18 H 3.479368 2.526278 3.704066 3.986939 4.100100 19 O 3.605766 3.880910 2.962808 3.123550 4.070486 20 O 3.123542 2.962760 3.880957 3.605799 3.292378 21 C 3.565915 3.849896 3.849950 3.565942 3.689664 22 H 4.650114 4.847288 4.847340 4.650140 4.710814 23 H 3.358418 3.994840 3.994893 3.358449 3.220321 6 7 8 9 10 6 H 0.000000 7 C 4.008799 0.000000 8 H 4.924996 1.098316 0.000000 9 H 4.538077 1.098794 1.746824 0.000000 10 C 3.491052 1.558226 2.204558 2.181291 0.000000 11 H 4.290947 2.204559 2.344832 2.897336 1.098316 12 H 3.862131 2.181290 2.897312 2.278668 1.098795 13 H 2.459026 3.542108 4.212748 4.223581 2.219459 14 H 4.270114 2.219459 2.505933 2.587448 3.542106 15 C 3.450828 3.203076 3.331202 4.282028 2.847057 16 H 4.100089 3.448807 3.427644 4.497908 2.776795 17 C 3.918279 2.847038 2.802764 3.896894 3.203057 18 H 4.847835 2.776790 2.335172 3.756750 3.448784 19 O 3.292396 4.391319 4.647399 5.425359 3.962480 20 O 4.070540 3.962466 4.025820 4.918902 4.391318 21 C 3.689713 4.765781 4.986186 5.756042 4.765791 22 H 4.710861 5.721858 5.811354 6.740840 5.721866 23 H 3.220381 5.095977 5.507941 5.979628 5.095992 11 12 13 14 15 11 H 0.000000 12 H 1.746822 0.000000 13 H 2.505938 2.587443 0.000000 14 H 4.212723 4.223603 4.890512 0.000000 15 C 2.802754 3.896917 2.708812 3.754679 0.000000 16 H 2.335158 3.756748 2.644125 4.485710 1.080825 17 C 3.331153 4.282014 3.754708 2.708756 1.382312 18 H 3.427582 4.497883 4.485728 2.644107 2.208954 19 O 4.025814 4.918929 3.093677 4.562241 1.389492 20 O 4.647366 5.425370 4.562299 3.093607 2.260253 21 C 4.986170 5.756069 4.237272 4.237198 2.259965 22 H 5.811335 6.740863 5.128583 5.128510 3.011417 23 H 5.507932 5.979667 4.382616 4.382540 2.996188 16 17 18 19 20 16 H 0.000000 17 C 2.208961 0.000000 18 H 2.684857 1.080826 0.000000 19 O 2.096731 2.260253 3.250995 0.000000 20 O 3.251001 1.389497 2.096731 2.299082 0.000000 21 C 3.208667 2.259967 3.208664 1.423766 1.423764 22 H 3.787464 3.011424 3.787461 2.073244 2.073242 23 H 3.988724 2.996188 3.988722 2.070170 2.070172 21 22 23 21 C 0.000000 22 H 1.100867 0.000000 23 H 1.097056 1.801991 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 0.795370 0.705714 1.472229 2 6 0 1.091940 1.366530 0.293750 3 6 0 1.092000 -1.366541 0.293706 4 6 0 0.795399 -0.705776 1.472203 5 1 0 0.348561 1.245934 2.303553 6 1 0 0.348616 -1.246045 2.303508 7 6 0 2.083255 0.779145 -0.689835 8 1 0 1.895863 1.172474 -1.698039 9 1 0 3.085451 1.139369 -0.419299 10 6 0 2.083270 -0.779081 -0.689879 11 1 0 1.895854 -1.172358 -1.698098 12 1 0 3.085484 -1.139299 -0.419398 13 1 0 0.952400 -2.445262 0.243379 14 1 0 0.952307 2.445250 0.243466 15 6 0 -0.753167 -0.691148 -0.919283 16 1 0 -0.432999 -1.342413 -1.720237 17 6 0 -0.753160 0.691164 -0.919257 18 1 0 -0.433010 1.342444 -1.720209 19 8 0 -1.826896 -1.149544 -0.165846 20 8 0 -1.826905 1.149538 -0.165821 21 6 0 -2.507109 -0.000010 0.327094 22 1 0 -3.547196 -0.000010 -0.033639 23 1 0 -2.487705 -0.000025 1.423979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294134 1.0021321 0.9342827 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 648.8480799451 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 -0.002197 0.000000 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276860 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000114233 0.000066772 -0.000099208 2 6 0.000053649 0.000023182 0.000090896 3 6 0.000053268 -0.000023279 0.000089876 4 6 0.000113917 -0.000066399 -0.000098382 5 1 -0.000005470 0.000015987 -0.000026633 6 1 -0.000005490 -0.000015977 -0.000026657 7 6 -0.000069390 -0.000079863 -0.000036049 8 1 0.000024797 -0.000015271 0.000009703 9 1 -0.000041891 -0.000015345 0.000016477 10 6 -0.000068948 0.000079813 -0.000035998 11 1 0.000024741 0.000015224 0.000009679 12 1 -0.000041931 0.000015354 0.000016413 13 1 -0.000002494 0.000012703 -0.000034508 14 1 -0.000002636 -0.000012798 -0.000034605 15 6 -0.000091718 0.000198027 -0.000087232 16 1 0.000048127 -0.000072433 0.000104646 17 6 -0.000093205 -0.000197982 -0.000088026 18 1 0.000048418 0.000072471 0.000104955 19 8 0.000054599 0.000158940 0.000188139 20 8 0.000055267 -0.000158982 0.000188046 21 6 -0.000012669 -0.000000125 0.000305906 22 1 0.000007680 -0.000000023 -0.000180874 23 1 -0.000162855 0.000000004 -0.000376563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376563 RMS 0.000099546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371443 RMS 0.000069784 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31907 Eigenvalues --- 0.32075 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41535 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 -0.56185 -0.56184 -0.17438 0.17437 0.15274 D76 R18 D29 D1 D35 1 -0.15274 0.12458 0.11761 -0.11760 -0.11189 RFO step: Lambda0=2.233670136D-07 Lambda=-1.56445254D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941478 RMS(Int)= 0.00175880 Iteration 2 RMS(Cart)= 0.00212082 RMS(Int)= 0.00049846 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00015 0.00000 -0.00002 -0.00010 2.61391 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R4 2.86290 -0.00005 0.00000 -0.00015 -0.00003 2.86287 R5 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R6 4.36355 0.00002 0.00000 -0.00275 -0.00279 4.36076 R7 2.61400 -0.00015 0.00000 0.00001 -0.00007 2.61394 R8 2.86290 -0.00005 0.00000 -0.00013 -0.00002 2.86288 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R10 4.36365 0.00002 0.00000 -0.00328 -0.00332 4.36033 R11 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R12 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R13 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R16 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R17 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.62576 0.00005 0.00000 0.00006 0.00010 2.62585 R20 2.04246 -0.00002 0.00000 0.00055 0.00055 2.04301 R21 2.62577 0.00005 0.00000 0.00000 0.00003 2.62580 R22 2.69053 -0.00011 0.00000 -0.00273 -0.00282 2.68771 R23 2.69052 -0.00011 0.00000 -0.00270 -0.00279 2.68774 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06883 0.00000 0.00000 -0.00015 -0.00006 2.06877 A2 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09712 A3 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A4 2.10388 -0.00002 0.00000 0.00071 0.00068 2.10456 A5 2.07729 0.00002 0.00000 -0.00008 -0.00018 2.07710 A6 1.70773 0.00006 0.00000 -0.00302 -0.00290 1.70482 A7 2.02420 0.00000 0.00000 -0.00091 -0.00076 2.02344 A8 1.63925 -0.00007 0.00000 0.00212 0.00195 1.64120 A9 1.73455 0.00000 0.00000 0.00170 0.00173 1.73628 A10 2.10389 -0.00002 0.00000 0.00066 0.00062 2.10451 A11 2.07729 0.00002 0.00000 -0.00010 -0.00020 2.07709 A12 1.70771 0.00006 0.00000 -0.00290 -0.00278 1.70492 A13 2.02420 0.00000 0.00000 -0.00092 -0.00078 2.02343 A14 1.63923 -0.00007 0.00000 0.00223 0.00206 1.64129 A15 1.73456 0.00000 0.00000 0.00168 0.00171 1.73627 A16 2.06884 0.00000 0.00000 -0.00018 -0.00010 2.06874 A17 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A18 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09713 A19 1.92355 0.00002 0.00000 -0.00021 -0.00019 1.92335 A20 1.88584 -0.00003 0.00000 0.00004 0.00006 1.88590 A21 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A22 1.83820 0.00001 0.00000 -0.00010 -0.00010 1.83809 A23 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A24 1.90481 0.00000 0.00000 0.00031 0.00029 1.90510 A25 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A26 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A27 1.88584 -0.00003 0.00000 0.00003 0.00004 1.88588 A28 1.93703 -0.00001 0.00000 -0.00006 -0.00002 1.93701 A29 1.90480 0.00000 0.00000 0.00031 0.00030 1.90510 A30 1.83819 0.00001 0.00000 -0.00008 -0.00009 1.83811 A31 1.54712 -0.00014 0.00000 -0.00091 -0.00102 1.54610 A32 1.86761 0.00000 0.00000 0.00016 0.00019 1.86779 A33 1.80920 0.00017 0.00000 -0.00680 -0.00627 1.80293 A34 2.21752 0.00009 0.00000 0.00081 0.00105 2.21857 A35 2.01745 -0.00004 0.00000 0.00403 0.00450 2.02195 A36 1.90699 -0.00006 0.00000 -0.00074 -0.00163 1.90536 A37 1.86763 0.00000 0.00000 0.00003 0.00005 1.86769 A38 1.54715 -0.00014 0.00000 -0.00108 -0.00119 1.54596 A39 1.80920 0.00017 0.00000 -0.00681 -0.00628 1.80292 A40 2.21751 0.00009 0.00000 0.00090 0.00114 2.21864 A41 1.90698 -0.00006 0.00000 -0.00070 -0.00159 1.90539 A42 2.01744 -0.00004 0.00000 0.00408 0.00455 2.02199 A43 1.86561 0.00011 0.00000 0.00170 -0.00174 1.86387 A44 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A46 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A47 1.91528 0.00006 0.00000 -0.00197 -0.00126 1.91401 A48 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A49 1.91528 0.00006 0.00000 -0.00200 -0.00130 1.91398 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -0.58572 0.00000 0.00000 0.00108 0.00107 -0.58466 D2 2.98588 0.00000 0.00000 0.00201 0.00195 2.98783 D3 1.14726 -0.00004 0.00000 0.00188 0.00174 1.14900 D4 2.80337 0.00002 0.00000 -0.00220 -0.00216 2.80121 D5 0.09179 0.00001 0.00000 -0.00127 -0.00128 0.09051 D6 -1.74683 -0.00003 0.00000 -0.00140 -0.00149 -1.74832 D7 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D8 -2.89498 0.00002 0.00000 -0.00325 -0.00320 -2.89818 D9 2.89498 -0.00002 0.00000 0.00321 0.00316 2.89814 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.73082 0.00001 0.00000 -0.00125 -0.00125 2.72957 D12 -1.55240 0.00001 0.00000 -0.00145 -0.00144 -1.55384 D13 0.55493 0.00000 0.00000 -0.00103 -0.00106 0.55387 D14 -0.82832 0.00002 0.00000 -0.00197 -0.00198 -0.83029 D15 1.17165 0.00002 0.00000 -0.00217 -0.00217 1.16948 D16 -3.00421 0.00001 0.00000 -0.00175 -0.00179 -3.00600 D17 0.95936 -0.00002 0.00000 0.00087 0.00084 0.96019 D18 2.95932 -0.00001 0.00000 0.00067 0.00064 2.95997 D19 -1.21654 -0.00003 0.00000 0.00109 0.00103 -1.21551 D20 -0.99271 0.00003 0.00000 -0.00155 -0.00139 -0.99411 D21 3.04702 -0.00001 0.00000 -0.00211 -0.00218 3.04485 D22 1.02186 0.00005 0.00000 -0.00542 -0.00599 1.01586 D23 1.12920 0.00001 0.00000 -0.00089 -0.00078 1.12842 D24 -1.11425 -0.00003 0.00000 -0.00145 -0.00157 -1.11581 D25 -3.13941 0.00003 0.00000 -0.00476 -0.00538 3.13839 D26 -3.10931 0.00000 0.00000 -0.00108 -0.00085 -3.11016 D27 0.93042 -0.00004 0.00000 -0.00164 -0.00163 0.92880 D28 -1.09474 0.00002 0.00000 -0.00494 -0.00545 -1.10019 D29 0.58570 0.00000 0.00000 -0.00093 -0.00091 0.58479 D30 -2.80339 -0.00002 0.00000 0.00231 0.00226 -2.80112 D31 -2.98587 0.00000 0.00000 -0.00209 -0.00203 -2.98790 D32 -0.09177 -0.00001 0.00000 0.00114 0.00115 -0.09062 D33 -1.14725 0.00004 0.00000 -0.00192 -0.00177 -1.14902 D34 1.74685 0.00003 0.00000 0.00131 0.00141 1.74825 D35 -0.55487 0.00000 0.00000 0.00073 0.00076 -0.55411 D36 -2.73077 -0.00001 0.00000 0.00096 0.00096 -2.72981 D37 1.55245 -0.00001 0.00000 0.00115 0.00114 1.55360 D38 3.00423 -0.00001 0.00000 0.00169 0.00172 3.00595 D39 0.82833 -0.00002 0.00000 0.00191 0.00192 0.83026 D40 -1.17163 -0.00002 0.00000 0.00210 0.00210 -1.16953 D41 1.21655 0.00003 0.00000 -0.00119 -0.00113 1.21543 D42 -0.95934 0.00002 0.00000 -0.00096 -0.00093 -0.96027 D43 -2.95930 0.00001 0.00000 -0.00077 -0.00075 -2.96005 D44 -3.04699 0.00001 0.00000 0.00199 0.00205 -3.04494 D45 0.99274 -0.00003 0.00000 0.00143 0.00127 0.99402 D46 -1.02183 -0.00005 0.00000 0.00529 0.00586 -1.01597 D47 1.11427 0.00003 0.00000 0.00134 0.00146 1.11573 D48 -1.12918 -0.00001 0.00000 0.00079 0.00068 -1.12850 D49 3.13944 -0.00003 0.00000 0.00464 0.00527 -3.13848 D50 -0.93040 0.00004 0.00000 0.00152 0.00151 -0.92888 D51 3.10934 0.00000 0.00000 0.00097 0.00074 3.11008 D52 1.09477 -0.00002 0.00000 0.00482 0.00533 1.10010 D53 -0.00003 0.00000 0.00000 0.00017 0.00017 0.00014 D54 2.16848 0.00003 0.00000 -0.00014 -0.00012 2.16836 D55 -2.09650 0.00002 0.00000 -0.00008 -0.00006 -2.09656 D56 -2.16854 -0.00003 0.00000 0.00048 0.00046 -2.16808 D57 -0.00003 0.00000 0.00000 0.00017 0.00017 0.00014 D58 2.01817 0.00000 0.00000 0.00022 0.00023 2.01840 D59 2.09643 -0.00002 0.00000 0.00044 0.00042 2.09685 D60 -2.01824 0.00000 0.00000 0.00013 0.00013 -2.01812 D61 -0.00004 0.00000 0.00000 0.00019 0.00019 0.00015 D62 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D63 1.77210 -0.00014 0.00000 -0.00093 -0.00095 1.77115 D64 -1.94818 -0.00018 0.00000 0.00826 0.00804 -1.94014 D65 -1.77208 0.00014 0.00000 0.00078 0.00080 -1.77129 D66 0.00003 0.00000 0.00000 -0.00023 -0.00023 -0.00019 D67 2.56294 -0.00003 0.00000 0.00897 0.00877 2.57170 D68 1.94815 0.00018 0.00000 -0.00807 -0.00785 1.94030 D69 -2.56292 0.00003 0.00000 -0.00907 -0.00887 -2.57179 D70 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00011 D71 1.97705 0.00013 0.00000 0.08259 0.08242 2.05947 D72 -2.64584 0.00005 0.00000 0.07928 0.07936 -2.56647 D73 -0.00937 0.00006 0.00000 0.08604 0.08594 0.07656 D74 -1.97704 -0.00013 0.00000 -0.08265 -0.08249 -2.05952 D75 0.00941 -0.00007 0.00000 -0.08624 -0.08613 -0.07673 D76 2.64582 -0.00005 0.00000 -0.07916 -0.07924 2.56658 D77 0.01502 -0.00010 0.00000 -0.13779 -0.13769 -0.12268 D78 2.09944 -0.00019 0.00000 -0.13380 -0.13418 1.96526 D79 -2.06899 -0.00016 0.00000 -0.13456 -0.13414 -2.20313 D80 -0.01503 0.00010 0.00000 0.13786 0.13777 0.12274 D81 -2.09945 0.00019 0.00000 0.13387 0.13425 -1.96520 D82 2.06898 0.00016 0.00000 0.13466 0.13424 2.20322 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300852 0.001800 NO RMS Displacement 0.039300 0.001200 NO Predicted change in Energy=-9.003817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182600 0.079116 0.072203 2 6 0 0.153350 0.739868 -1.095635 3 6 0 0.153264 -1.992777 -1.095842 4 6 0 -0.182624 -1.332181 0.072118 5 1 0 -0.654206 0.619622 0.889287 6 1 0 -0.654249 -1.872775 0.889131 7 6 0 1.175913 0.152546 -2.046704 8 1 0 1.020867 0.545875 -3.060433 9 1 0 2.168742 0.513052 -1.744254 10 6 0 1.175943 -1.405366 -2.046744 11 1 0 1.021049 -1.798641 -3.060516 12 1 0 2.168735 -1.765856 -1.744163 13 1 0 0.017130 -3.071798 -1.150093 14 1 0 0.017190 1.818890 -1.149771 15 6 0 -1.653206 -1.317602 -2.362660 16 1 0 -1.308668 -1.969892 -3.152997 17 6 0 -1.653318 0.064699 -2.362590 18 1 0 -1.308757 0.717188 -3.152746 19 8 0 -2.743965 -1.773990 -1.632741 20 8 0 -2.744039 0.520873 -1.632534 21 6 0 -3.495020 -0.626626 -1.255467 22 1 0 -4.467554 -0.626612 -1.775826 23 1 0 -3.648429 -0.626714 -0.170540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383222 0.000000 3 C 2.402057 2.732645 0.000000 4 C 1.411298 2.402065 1.383235 0.000000 5 H 1.087283 2.146281 3.378960 2.167876 0.000000 6 H 2.167880 3.378967 2.146299 1.087282 2.492397 7 C 2.518078 1.514963 2.559758 2.922233 3.491065 8 H 3.388157 2.156536 3.325222 3.845564 4.290873 9 H 3.002770 2.129309 3.280513 3.497573 3.862115 10 C 2.922202 2.559752 1.514972 2.518063 4.008777 11 H 3.845605 3.325310 2.156544 3.388187 4.924979 12 H 3.497411 3.280399 2.129304 3.002639 4.538122 13 H 3.385581 3.814488 1.088926 2.135408 4.270402 14 H 2.135404 1.088926 3.814476 3.385586 2.459019 15 C 3.168922 3.016982 2.307385 2.844463 3.914843 16 H 3.983514 3.703111 2.523817 3.475056 4.844993 17 C 2.844546 2.307613 3.016886 3.168915 3.446863 18 H 3.475006 2.523881 3.703008 3.983445 4.095850 19 O 3.591857 3.873294 2.954669 3.108409 4.056735 20 O 3.108415 2.954840 3.873091 3.591725 3.276695 21 C 3.637707 3.899162 3.898952 3.637617 3.771383 22 H 4.719544 4.866485 4.866287 4.719464 4.816383 23 H 3.545292 4.144499 4.144296 3.545190 3.412031 6 7 8 9 10 6 H 0.000000 7 C 4.008808 0.000000 8 H 4.924930 1.098360 0.000000 9 H 4.538300 1.098703 1.746717 0.000000 10 C 3.491051 1.557912 2.204303 2.181163 0.000000 11 H 4.290901 2.204298 2.344516 2.897183 1.098359 12 H 3.861982 2.181167 2.897286 2.278907 1.098701 13 H 2.459033 3.541621 4.212415 4.222985 2.218970 14 H 4.270403 2.218971 2.505706 2.586078 3.541623 15 C 3.446778 3.203916 3.333181 4.282640 2.848086 16 H 4.095912 3.449894 3.429924 4.499105 2.777729 17 C 3.914797 2.848167 2.805313 3.897628 3.203993 18 H 4.844901 2.777722 2.337737 3.757462 3.449958 19 O 3.276663 4.387295 4.646938 5.420119 3.958910 20 O 4.056546 3.958942 4.026665 4.914057 4.387280 21 C 3.771230 4.801123 5.002589 5.797929 4.801089 22 H 4.816245 5.703436 5.757404 6.733517 5.703413 23 H 3.411845 5.234646 5.615048 6.133117 5.234597 11 12 13 14 15 11 H 0.000000 12 H 1.746724 0.000000 13 H 2.505693 2.586080 0.000000 14 H 4.212507 4.222896 4.890687 0.000000 15 C 2.805359 3.897526 2.708790 3.754851 0.000000 16 H 2.337832 3.757496 2.642642 4.486165 1.081120 17 C 3.333373 4.282695 3.754751 2.709005 1.382301 18 H 3.430146 4.499174 4.486090 2.642686 2.209808 19 O 4.026721 4.913971 3.088835 4.556975 1.389542 20 O 4.647059 5.420049 4.556762 3.089060 2.258980 21 C 5.002669 5.797827 4.280790 4.281044 2.257344 22 H 5.757503 6.733440 5.146150 5.146391 2.956754 23 H 5.615104 6.132971 4.513788 4.514048 3.043621 16 17 18 19 20 16 H 0.000000 17 C 2.209771 0.000000 18 H 2.687080 1.081115 0.000000 19 O 2.099913 2.258975 3.252108 0.000000 20 O 3.252077 1.389513 2.099909 2.294863 0.000000 21 C 3.191413 2.257326 3.191434 1.422274 1.422289 22 H 3.698589 2.956708 3.698609 2.075502 2.075514 23 H 4.021649 3.043617 4.021652 2.066961 2.066955 21 22 23 21 C 0.000000 22 H 1.102993 0.000000 23 H 1.095719 1.802195 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 0.810754 0.705758 1.470574 2 6 0 1.099825 1.366341 0.290163 3 6 0 1.099584 -1.366304 0.290315 4 6 0 0.810650 -0.705539 1.470674 5 1 0 0.372190 1.246396 2.305772 6 1 0 0.372007 -1.246000 2.305943 7 6 0 2.083552 0.778837 -0.700914 8 1 0 1.888159 1.172045 -1.707693 9 1 0 3.087688 1.139322 -0.438409 10 6 0 2.083497 -0.779075 -0.700753 11 1 0 1.888211 -1.172471 -1.707478 12 1 0 3.087563 -1.139585 -0.438021 13 1 0 0.961332 -2.445323 0.241686 14 1 0 0.961669 2.445364 0.241368 15 6 0 -0.756009 -0.691185 -0.903424 16 1 0 -0.443349 -1.343596 -1.706807 17 6 0 -0.756044 0.691117 -0.903530 18 1 0 -0.443283 1.343484 -1.706903 19 8 0 -1.816768 -1.147415 -0.130461 20 8 0 -1.816709 1.147448 -0.130549 21 6 0 -2.552092 0.000042 0.276362 22 1 0 -3.544634 0.000047 -0.204735 23 1 0 -2.662043 0.000102 1.366551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399501 0.9975068 0.9284130 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 648.5647070468 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000519 0.000018 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424304 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000107975 0.000186724 -0.000135189 2 6 0.000017289 0.000051062 0.000139415 3 6 0.000021124 -0.000049622 0.000144422 4 6 0.000107418 -0.000188149 -0.000139797 5 1 -0.000133874 -0.000004314 -0.000061819 6 1 -0.000134292 0.000004375 -0.000061893 7 6 -0.000204887 -0.000072069 -0.000066260 8 1 -0.000008178 -0.000021413 0.000005831 9 1 -0.000005979 0.000023974 0.000033144 10 6 -0.000208357 0.000071690 -0.000066543 11 1 -0.000007979 0.000021451 0.000005800 12 1 -0.000005600 -0.000023953 0.000033350 13 1 -0.000036621 0.000012890 -0.000012878 14 1 -0.000035057 -0.000012457 -0.000011890 15 6 0.000116567 -0.000040686 -0.000592755 16 1 0.000194804 0.000017262 0.000082454 17 6 0.000128225 0.000040504 -0.000587672 18 1 0.000193011 -0.000017746 0.000080712 19 8 -0.000176588 -0.000470074 0.000788033 20 8 -0.000184838 0.000468349 0.000788040 21 6 -0.000053940 0.000002059 0.000166688 22 1 0.000221391 0.000000447 -0.000314029 23 1 0.000088388 -0.000000306 -0.000217164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788040 RMS 0.000213102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441322 RMS 0.000106638 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25892 0.25956 0.28657 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32032 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37399 0.38794 0.39099 Eigenvalues --- 0.41532 0.41664 0.43838 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 -0.56174 -0.56173 -0.17477 0.17477 0.15236 D76 R18 D29 D1 D35 1 -0.15234 0.12434 0.11765 -0.11765 -0.11194 RFO step: Lambda0=5.557839529D-09 Lambda=-4.49451600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897798 RMS(Int)= 0.03248847 Iteration 2 RMS(Cart)= 0.04400052 RMS(Int)= 0.00454773 Iteration 3 RMS(Cart)= 0.00269331 RMS(Int)= 0.00386204 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00386204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 -0.00015 0.00000 -0.00108 -0.00154 2.61237 R2 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R3 2.05467 0.00001 0.00000 -0.00085 -0.00085 2.05382 R4 2.86287 -0.00010 0.00000 -0.00073 0.00015 2.86302 R5 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05791 R6 4.36076 -0.00028 0.00000 -0.02233 -0.02272 4.33804 R7 2.61394 -0.00016 0.00000 -0.00132 -0.00178 2.61216 R8 2.86288 -0.00010 0.00000 -0.00089 0.00000 2.86288 R9 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05790 R10 4.36033 -0.00028 0.00000 -0.01848 -0.01887 4.34146 R11 2.05466 0.00001 0.00000 -0.00083 -0.00083 2.05383 R12 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R13 2.07625 0.00001 0.00000 0.00011 0.00011 2.07636 R14 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R15 2.07560 -0.00001 0.00000 0.00019 0.00019 2.07578 R16 2.07624 0.00001 0.00000 0.00015 0.00015 2.07639 R17 2.04302 -0.00001 0.00000 0.00124 0.00124 2.04427 R18 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R19 2.62585 0.00044 0.00000 0.00689 0.00713 2.63298 R20 2.04301 -0.00001 0.00000 0.00133 0.00133 2.04434 R21 2.62580 0.00044 0.00000 0.00741 0.00769 2.63349 R22 2.68771 0.00007 0.00000 -0.00481 -0.00547 2.68224 R23 2.68774 0.00007 0.00000 -0.00510 -0.00573 2.68201 R24 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R25 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06341 A1 2.06877 0.00001 0.00000 -0.00022 0.00040 2.06917 A2 2.09712 -0.00003 0.00000 -0.00003 -0.00032 2.09679 A3 2.09111 0.00001 0.00000 -0.00050 -0.00091 2.09020 A4 2.10456 -0.00001 0.00000 0.00292 0.00258 2.10714 A5 2.07710 0.00001 0.00000 -0.00084 -0.00155 2.07555 A6 1.70482 -0.00004 0.00000 -0.01091 -0.01011 1.69472 A7 2.02344 0.00004 0.00000 -0.00034 0.00076 2.02420 A8 1.64120 -0.00005 0.00000 0.00650 0.00527 1.64647 A9 1.73628 0.00000 0.00000 0.00071 0.00099 1.73727 A10 2.10451 -0.00001 0.00000 0.00335 0.00300 2.10751 A11 2.07709 0.00001 0.00000 -0.00070 -0.00142 2.07567 A12 1.70492 -0.00004 0.00000 -0.01179 -0.01099 1.69394 A13 2.02343 0.00004 0.00000 -0.00020 0.00090 2.02433 A14 1.64129 -0.00005 0.00000 0.00575 0.00452 1.64581 A15 1.73627 0.00000 0.00000 0.00067 0.00096 1.73723 A16 2.06874 0.00002 0.00000 0.00002 0.00065 2.06939 A17 2.09112 0.00001 0.00000 -0.00056 -0.00097 2.09014 A18 2.09713 -0.00003 0.00000 -0.00013 -0.00042 2.09671 A19 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92234 A20 1.88590 -0.00004 0.00000 0.00066 0.00075 1.88664 A21 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96849 A22 1.83809 0.00001 0.00000 0.00005 0.00001 1.83810 A23 1.93701 -0.00001 0.00000 -0.00021 0.00004 1.93706 A24 1.90510 0.00000 0.00000 0.00084 0.00075 1.90585 A25 1.96894 0.00003 0.00000 -0.00016 -0.00044 1.96850 A26 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92233 A27 1.88588 -0.00004 0.00000 0.00078 0.00087 1.88675 A28 1.93701 -0.00001 0.00000 -0.00015 0.00010 1.93711 A29 1.90510 0.00000 0.00000 0.00077 0.00068 1.90578 A30 1.83811 0.00001 0.00000 -0.00007 -0.00011 1.83799 A31 1.54610 -0.00002 0.00000 -0.00263 -0.00312 1.54299 A32 1.86779 0.00001 0.00000 0.00050 0.00077 1.86857 A33 1.80293 -0.00019 0.00000 -0.03054 -0.02613 1.77680 A34 2.21857 -0.00001 0.00000 0.00416 0.00555 2.22412 A35 2.02195 0.00006 0.00000 0.01849 0.02203 2.04398 A36 1.90536 0.00006 0.00000 -0.00512 -0.01214 1.89322 A37 1.86769 0.00001 0.00000 0.00149 0.00176 1.86944 A38 1.54596 -0.00002 0.00000 -0.00131 -0.00181 1.54415 A39 1.80292 -0.00019 0.00000 -0.03034 -0.02591 1.77701 A40 2.21864 -0.00001 0.00000 0.00345 0.00485 2.22349 A41 1.90539 0.00005 0.00000 -0.00547 -0.01244 1.89295 A42 2.02199 0.00006 0.00000 0.01810 0.02167 2.04366 A43 1.86387 -0.00027 0.00000 -0.01875 -0.04462 1.81925 A44 1.86386 -0.00027 0.00000 -0.01866 -0.04445 1.81942 A45 1.87728 0.00041 0.00000 -0.00748 -0.02885 1.84843 A46 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A47 1.91401 -0.00014 0.00000 -0.00610 -0.00012 1.91389 A48 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A49 1.91398 -0.00014 0.00000 -0.00582 0.00017 1.91415 A50 1.92162 0.00022 0.00000 0.00793 0.00762 1.92925 D1 -0.58466 0.00009 0.00000 0.00475 0.00470 -0.57996 D2 2.98783 -0.00002 0.00000 0.00028 -0.00018 2.98765 D3 1.14900 0.00001 0.00000 0.00636 0.00524 1.15424 D4 2.80121 0.00013 0.00000 0.00826 0.00860 2.80981 D5 0.09051 0.00003 0.00000 0.00379 0.00372 0.09423 D6 -1.74832 0.00005 0.00000 0.00987 0.00914 -1.73918 D7 -0.00004 0.00000 0.00000 0.00041 0.00041 0.00037 D8 -2.89818 0.00005 0.00000 0.00345 0.00383 -2.89435 D9 2.89814 -0.00005 0.00000 -0.00302 -0.00340 2.89475 D10 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D11 2.72957 -0.00007 0.00000 -0.00523 -0.00527 2.72430 D12 -1.55384 -0.00007 0.00000 -0.00538 -0.00539 -1.55923 D13 0.55387 -0.00008 0.00000 -0.00398 -0.00422 0.54965 D14 -0.83029 0.00003 0.00000 -0.00104 -0.00109 -0.83139 D15 1.16948 0.00003 0.00000 -0.00120 -0.00121 1.16827 D16 -3.00600 0.00002 0.00000 0.00020 -0.00004 -3.00603 D17 0.96019 0.00001 0.00000 0.00304 0.00288 0.96308 D18 2.95997 0.00001 0.00000 0.00289 0.00277 2.96274 D19 -1.21551 -0.00001 0.00000 0.00429 0.00394 -1.21157 D20 -0.99411 0.00000 0.00000 -0.00450 -0.00331 -0.99742 D21 3.04485 0.00002 0.00000 -0.00800 -0.00819 3.03665 D22 1.01586 -0.00002 0.00000 -0.02365 -0.02787 0.98799 D23 1.12842 -0.00002 0.00000 -0.00200 -0.00131 1.12710 D24 -1.11581 0.00000 0.00000 -0.00551 -0.00619 -1.12200 D25 3.13839 -0.00004 0.00000 -0.02116 -0.02587 3.11252 D26 -3.11016 0.00001 0.00000 -0.00078 0.00082 -3.10934 D27 0.92880 0.00002 0.00000 -0.00429 -0.00405 0.92474 D28 -1.10019 -0.00002 0.00000 -0.01993 -0.02373 -1.12392 D29 0.58479 -0.00009 0.00000 -0.00594 -0.00589 0.57889 D30 -2.80112 -0.00013 0.00000 -0.00906 -0.00941 -2.81053 D31 -2.98790 0.00002 0.00000 0.00040 0.00087 -2.98703 D32 -0.09062 -0.00003 0.00000 -0.00272 -0.00265 -0.09327 D33 -1.14902 -0.00001 0.00000 -0.00622 -0.00509 -1.15412 D34 1.74825 -0.00005 0.00000 -0.00934 -0.00861 1.73964 D35 -0.55411 0.00008 0.00000 0.00602 0.00626 -0.54785 D36 -2.72981 0.00007 0.00000 0.00718 0.00723 -2.72257 D37 1.55360 0.00007 0.00000 0.00742 0.00743 1.56102 D38 3.00595 -0.00002 0.00000 0.00002 0.00026 3.00621 D39 0.83026 -0.00003 0.00000 0.00118 0.00123 0.83149 D40 -1.16953 -0.00003 0.00000 0.00141 0.00142 -1.16810 D41 1.21543 0.00001 0.00000 -0.00366 -0.00331 1.21211 D42 -0.96027 -0.00001 0.00000 -0.00250 -0.00234 -0.96261 D43 -2.96005 -0.00001 0.00000 -0.00227 -0.00215 -2.96220 D44 -3.04494 -0.00002 0.00000 0.00885 0.00904 -3.03591 D45 0.99402 0.00000 0.00000 0.00529 0.00411 0.99812 D46 -1.01597 0.00002 0.00000 0.02455 0.02878 -0.98719 D47 1.11573 0.00000 0.00000 0.00622 0.00690 1.12263 D48 -1.12850 0.00002 0.00000 0.00266 0.00197 -1.12653 D49 -3.13848 0.00004 0.00000 0.02192 0.02664 -3.11184 D50 -0.92888 -0.00002 0.00000 0.00503 0.00479 -0.92409 D51 3.11008 -0.00001 0.00000 0.00146 -0.00014 3.10993 D52 1.10010 0.00001 0.00000 0.02072 0.02453 1.12463 D53 0.00014 0.00000 0.00000 -0.00116 -0.00116 -0.00102 D54 2.16836 0.00002 0.00000 -0.00285 -0.00276 2.16560 D55 -2.09656 0.00003 0.00000 -0.00257 -0.00243 -2.09900 D56 -2.16808 -0.00002 0.00000 0.00058 0.00049 -2.16759 D57 0.00014 0.00000 0.00000 -0.00111 -0.00111 -0.00097 D58 2.01840 0.00001 0.00000 -0.00083 -0.00079 2.01762 D59 2.09685 -0.00003 0.00000 0.00015 0.00001 2.09686 D60 -2.01812 -0.00001 0.00000 -0.00155 -0.00159 -2.01970 D61 0.00015 0.00000 0.00000 -0.00127 -0.00127 -0.00111 D62 0.00005 0.00000 0.00000 -0.00046 -0.00046 -0.00041 D63 1.77115 -0.00002 0.00000 0.00064 0.00086 1.77201 D64 -1.94014 0.00019 0.00000 0.03639 0.03411 -1.90603 D65 -1.77129 0.00002 0.00000 0.00071 0.00048 -1.77081 D66 -0.00019 0.00000 0.00000 0.00180 0.00180 0.00161 D67 2.57170 0.00021 0.00000 0.03755 0.03504 2.60675 D68 1.94030 -0.00019 0.00000 -0.03787 -0.03560 1.90470 D69 -2.57179 -0.00021 0.00000 -0.03677 -0.03428 -2.60607 D70 0.00011 0.00000 0.00000 -0.00102 -0.00103 -0.00093 D71 2.05947 0.00001 0.00000 0.21968 0.21629 2.27576 D72 -2.56647 -0.00009 0.00000 0.20636 0.20499 -2.36149 D73 0.07656 0.00007 0.00000 0.23596 0.23230 0.30886 D74 -2.05952 -0.00001 0.00000 -0.21916 -0.21579 -2.27531 D75 -0.07673 -0.00007 0.00000 -0.23435 -0.23072 -0.30744 D76 2.56658 0.00009 0.00000 -0.20734 -0.20602 2.36056 D77 -0.12268 -0.00015 0.00000 -0.37754 -0.37542 -0.49809 D78 1.96526 -0.00021 0.00000 -0.37218 -0.37494 1.59032 D79 -2.20313 -0.00014 0.00000 -0.36274 -0.35904 -2.56217 D80 0.12274 0.00014 0.00000 0.37694 0.37482 0.49755 D81 -1.96520 0.00021 0.00000 0.37158 0.37434 -1.59086 D82 2.20322 0.00014 0.00000 0.36195 0.35825 2.56147 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684192 0.001800 NO RMS Displacement 0.100227 0.001200 NO Predicted change in Energy=-4.769791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118294 0.078570 0.086729 2 6 0 0.181575 0.739500 -1.089831 3 6 0 0.182799 -1.992887 -1.089601 4 6 0 -0.117854 -1.332030 0.086670 5 1 0 -0.568253 0.617859 0.916132 6 1 0 -0.567521 -1.871619 0.916047 7 6 0 1.170002 0.153053 -2.076973 8 1 0 0.977384 0.546691 -3.084217 9 1 0 2.173027 0.514335 -1.811095 10 6 0 1.170097 -1.405814 -2.077387 11 1 0 0.976549 -1.798998 -3.084638 12 1 0 2.173500 -1.767051 -1.812806 13 1 0 0.044004 -3.071920 -1.137850 14 1 0 0.042659 1.818534 -1.137861 15 6 0 -1.666936 -1.317919 -2.273218 16 1 0 -1.356937 -1.975514 -3.074289 17 6 0 -1.666323 0.065013 -2.273081 18 1 0 -1.356871 0.721977 -3.074935 19 8 0 -2.705176 -1.759035 -1.455416 20 8 0 -2.705221 0.506616 -1.455924 21 6 0 -3.549757 -0.626120 -1.321903 22 1 0 -4.326416 -0.626292 -2.112112 23 1 0 -4.010488 -0.626052 -0.331959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382405 0.000000 3 C 2.401113 2.732387 0.000000 4 C 1.410600 2.401051 1.382294 0.000000 5 H 1.086832 2.144977 3.376838 2.166317 0.000000 6 H 2.166289 3.376778 2.144833 1.086841 2.489477 7 C 2.519298 1.515044 2.560182 2.923251 3.492313 8 H 3.387410 2.155937 3.325555 3.844953 4.289155 9 H 3.006956 2.129977 3.281421 3.501244 3.868217 10 C 2.923482 2.560237 1.514970 2.519406 4.009771 11 H 3.844673 3.324937 2.155877 3.387177 4.922780 12 H 3.502410 3.282264 2.130005 3.007916 4.544459 13 H 3.384009 3.814204 1.088992 2.133744 4.267102 14 H 2.133777 1.088999 3.814302 3.383976 2.456364 15 C 3.149257 3.008383 2.297400 2.822928 3.889253 16 H 3.968064 3.698161 2.511986 3.455584 4.824009 17 C 2.822283 2.295592 3.009124 3.149271 3.417964 18 H 3.456033 2.511526 3.699002 3.968609 4.069567 19 O 3.528025 3.835318 2.920429 3.042137 3.979988 20 O 3.042234 2.919221 3.836973 3.529119 3.194629 21 C 3.775681 3.980153 3.981706 3.776287 3.930095 22 H 4.800002 4.820003 4.821423 4.800489 4.984171 23 H 3.977557 4.473533 4.475032 3.978223 3.867044 6 7 8 9 10 6 H 0.000000 7 C 4.009545 0.000000 8 H 4.923116 1.098450 0.000000 9 H 4.543202 1.098761 1.746840 0.000000 10 C 3.492411 1.558867 2.205249 2.182602 0.000000 11 H 4.288928 2.205293 2.345689 2.899134 1.098458 12 H 3.869208 2.182566 2.898376 2.281387 1.098778 13 H 2.456252 3.542637 4.213537 4.224598 2.219623 14 H 4.267093 2.219608 2.505913 2.587015 3.542633 15 C 3.418582 3.201638 3.335704 4.279723 2.845142 16 H 4.068999 3.451211 3.436666 4.500628 2.775658 17 C 3.889530 2.844460 2.806981 3.893062 3.201079 18 H 4.824702 2.775732 2.340845 3.755075 3.450820 19 O 3.194696 4.365710 4.640110 5.393662 3.940731 20 O 3.981458 3.940566 4.026726 4.891166 4.365970 21 C 3.931084 4.842868 4.997624 5.855784 4.843108 22 H 4.984965 5.551506 5.518258 6.605634 5.551622 23 H 3.868201 5.521735 5.816280 6.459426 5.522047 11 12 13 14 15 11 H 0.000000 12 H 1.746788 0.000000 13 H 2.505984 2.587084 0.000000 14 H 4.212912 4.225217 4.890454 0.000000 15 C 2.806751 3.893924 2.700536 3.748211 0.000000 16 H 2.340176 3.754835 2.629551 4.483684 1.081779 17 C 3.334356 4.279317 3.748909 2.698922 1.382932 18 H 3.435149 4.500194 4.484239 2.629330 2.213610 19 O 4.026296 4.891756 3.063088 4.522216 1.393315 20 O 4.639395 5.394334 4.523862 3.061558 2.252761 21 C 4.997031 5.856482 4.350968 4.349213 2.220045 22 H 5.517470 6.606044 5.102043 5.100505 2.752660 23 H 5.815804 6.460379 4.803190 4.801404 3.120801 16 17 18 19 20 16 H 0.000000 17 C 2.213912 0.000000 18 H 2.697491 1.081819 0.000000 19 O 2.117867 2.252763 3.255179 0.000000 20 O 3.255448 1.393580 2.117930 2.265651 0.000000 21 C 3.114511 2.220299 3.114360 1.419379 1.419258 22 H 3.400586 2.753163 3.400449 2.083932 2.083828 23 H 4.047561 3.120999 4.047565 2.061466 2.061542 21 22 23 21 C 0.000000 22 H 1.107985 0.000000 23 H 1.091907 1.807970 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 0.834870 0.704480 1.463224 2 6 0 1.109159 1.366062 0.280804 3 6 0 1.110999 -1.366324 0.279643 4 6 0 0.835624 -0.706119 1.462451 5 1 0 0.402774 1.243253 2.302403 6 1 0 0.404061 -1.246224 2.301059 7 6 0 2.076209 0.780335 -0.727708 8 1 0 1.861835 1.174425 -1.730370 9 1 0 3.084651 1.141720 -0.483333 10 6 0 2.076644 -0.778532 -0.728902 11 1 0 1.861516 -1.171263 -1.731943 12 1 0 3.085598 -1.139665 -0.486193 13 1 0 0.971437 -2.445366 0.233859 14 1 0 0.968999 2.445087 0.236318 15 6 0 -0.763971 -0.691205 -0.863489 16 1 0 -0.471165 -1.348332 -1.671384 17 6 0 -0.763665 0.691727 -0.862675 18 1 0 -0.471716 1.349159 -1.670685 19 8 0 -1.784243 -1.132969 -0.023717 20 8 0 -1.784805 1.132682 -0.023093 21 6 0 -2.626003 -0.000318 0.128537 22 1 0 -3.419514 -0.000282 -0.644748 23 1 0 -3.065287 -0.000847 1.128181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696175 0.9967776 0.9246145 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 649.6395407345 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000305 -0.000906 -0.000121 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489949392 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000237461 0.000153584 0.000326875 2 6 -0.000034027 0.000218704 -0.000217339 3 6 -0.000069378 -0.000232990 -0.000256858 4 6 0.000246585 -0.000142756 0.000367440 5 1 -0.000140151 -0.000009831 -0.000041328 6 1 -0.000135146 0.000009089 -0.000040108 7 6 -0.000214609 -0.000437612 0.000000075 8 1 -0.000027671 -0.000121040 0.000091473 9 1 -0.000105695 -0.000012410 0.000086720 10 6 -0.000182942 0.000442104 0.000000897 11 1 -0.000029620 0.000121296 0.000092954 12 1 -0.000109250 0.000011618 0.000085342 13 1 0.000123454 0.000016564 -0.000083430 14 1 0.000108175 -0.000019987 -0.000091844 15 6 0.002667126 -0.001530462 -0.000525089 16 1 -0.000049352 -0.000015210 -0.000061886 17 6 0.002528620 0.001534668 -0.000562225 18 1 -0.000035797 0.000021406 -0.000047700 19 8 -0.004726684 -0.001891160 -0.001663977 20 8 -0.004621129 0.001903237 -0.001656421 21 6 0.001613433 -0.000021499 0.003245424 22 1 0.002253904 -0.000007771 0.000283632 23 1 0.000702693 0.000010459 0.000667371 ------------------------------------------------------------------- Cartesian Forces: Max 0.004726684 RMS 0.001177770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002382470 RMS 0.000551891 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22676 0.25204 0.25517 0.25889 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36918 0.38791 0.39041 Eigenvalues --- 0.41435 0.41518 0.43835 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56192 -0.56181 -0.17494 0.17489 -0.15532 D72 R18 D29 D1 D13 1 0.15524 0.12354 0.11776 -0.11776 0.11200 RFO step: Lambda0=9.524884156D-06 Lambda=-1.68440070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528133 RMS(Int)= 0.00370060 Iteration 2 RMS(Cart)= 0.00444842 RMS(Int)= 0.00122810 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00122809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61237 0.00041 0.00000 0.00079 0.00062 2.61298 R2 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R3 2.05382 0.00002 0.00000 0.00047 0.00047 2.05429 R4 2.86302 -0.00021 0.00000 -0.00125 -0.00096 2.86205 R5 2.05791 -0.00003 0.00000 -0.00020 -0.00020 2.05771 R6 4.33804 -0.00021 0.00000 0.01413 0.01402 4.35206 R7 2.61216 0.00044 0.00000 0.00098 0.00082 2.61297 R8 2.86288 -0.00020 0.00000 -0.00112 -0.00083 2.86205 R9 2.05790 -0.00003 0.00000 -0.00019 -0.00019 2.05771 R10 4.34146 -0.00020 0.00000 0.01139 0.01127 4.35273 R11 2.05383 0.00002 0.00000 0.00046 0.00046 2.05429 R12 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R13 2.07636 -0.00008 0.00000 -0.00006 -0.00006 2.07629 R14 2.94583 -0.00023 0.00000 -0.00339 -0.00265 2.94318 R15 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R16 2.07639 -0.00008 0.00000 -0.00010 -0.00010 2.07629 R17 2.04427 0.00004 0.00000 -0.00077 -0.00077 2.04349 R18 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R19 2.63298 0.00238 0.00000 0.00119 0.00125 2.63423 R20 2.04434 0.00004 0.00000 -0.00083 -0.00083 2.04351 R21 2.63349 0.00232 0.00000 0.00068 0.00075 2.63424 R22 2.68224 -0.00046 0.00000 0.00270 0.00254 2.68478 R23 2.68201 -0.00043 0.00000 0.00296 0.00282 2.68483 R24 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R25 2.06341 0.00031 0.00000 0.00360 0.00360 2.06700 A1 2.06917 0.00001 0.00000 -0.00030 -0.00009 2.06908 A2 2.09679 -0.00002 0.00000 -0.00010 -0.00020 2.09660 A3 2.09020 0.00000 0.00000 0.00003 -0.00010 2.09010 A4 2.10714 -0.00025 0.00000 -0.00122 -0.00132 2.10582 A5 2.07555 0.00012 0.00000 0.00230 0.00206 2.07761 A6 1.69472 0.00019 0.00000 0.00398 0.00426 1.69898 A7 2.02420 0.00012 0.00000 -0.00108 -0.00072 2.02348 A8 1.64647 -0.00013 0.00000 -0.00292 -0.00333 1.64313 A9 1.73727 -0.00006 0.00000 -0.00132 -0.00123 1.73604 A10 2.10751 -0.00026 0.00000 -0.00144 -0.00155 2.10597 A11 2.07567 0.00012 0.00000 0.00220 0.00196 2.07762 A12 1.69394 0.00019 0.00000 0.00459 0.00487 1.69880 A13 2.02433 0.00012 0.00000 -0.00122 -0.00086 2.02347 A14 1.64581 -0.00013 0.00000 -0.00254 -0.00296 1.64285 A15 1.73723 -0.00005 0.00000 -0.00118 -0.00110 1.73613 A16 2.06939 0.00000 0.00000 -0.00048 -0.00027 2.06912 A17 2.09014 0.00001 0.00000 0.00009 -0.00004 2.09010 A18 2.09671 -0.00001 0.00000 -0.00005 -0.00015 2.09656 A19 1.92234 -0.00004 0.00000 0.00053 0.00056 1.92290 A20 1.88664 -0.00015 0.00000 -0.00116 -0.00113 1.88551 A21 1.96849 0.00026 0.00000 0.00115 0.00105 1.96954 A22 1.83810 0.00009 0.00000 0.00021 0.00019 1.83829 A23 1.93706 -0.00009 0.00000 -0.00053 -0.00044 1.93661 A24 1.90585 -0.00008 0.00000 -0.00030 -0.00033 1.90552 A25 1.96850 0.00025 0.00000 0.00114 0.00103 1.96953 A26 1.92233 -0.00004 0.00000 0.00048 0.00051 1.92284 A27 1.88675 -0.00014 0.00000 -0.00118 -0.00115 1.88560 A28 1.93711 -0.00009 0.00000 -0.00057 -0.00048 1.93663 A29 1.90578 -0.00007 0.00000 -0.00023 -0.00025 1.90553 A30 1.83799 0.00008 0.00000 0.00027 0.00026 1.83825 A31 1.54299 0.00031 0.00000 0.00300 0.00279 1.54578 A32 1.86857 -0.00011 0.00000 -0.00050 -0.00041 1.86815 A33 1.77680 0.00025 0.00000 0.00956 0.01092 1.78772 A34 2.22412 -0.00022 0.00000 -0.00357 -0.00307 2.22105 A35 2.04398 0.00009 0.00000 -0.01384 -0.01265 2.03133 A36 1.89322 -0.00009 0.00000 0.01055 0.00831 1.90153 A37 1.86944 -0.00012 0.00000 -0.00124 -0.00116 1.86828 A38 1.54415 0.00030 0.00000 0.00208 0.00187 1.54603 A39 1.77701 0.00023 0.00000 0.00916 0.01054 1.78755 A40 2.22349 -0.00022 0.00000 -0.00306 -0.00255 2.22094 A41 1.89295 -0.00007 0.00000 0.01081 0.00859 1.90154 A42 2.04366 0.00008 0.00000 -0.01354 -0.01236 2.03130 A43 1.81925 -0.00056 0.00000 0.03754 0.02918 1.84844 A44 1.81942 -0.00055 0.00000 0.03732 0.02900 1.84842 A45 1.84843 0.00236 0.00000 0.03148 0.02479 1.87322 A46 1.92825 -0.00164 0.00000 -0.01557 -0.01392 1.91433 A47 1.91389 -0.00012 0.00000 -0.00093 0.00067 1.91457 A48 1.92825 -0.00163 0.00000 -0.01553 -0.01388 1.91437 A49 1.91415 -0.00013 0.00000 -0.00123 0.00037 1.91452 A50 1.92925 0.00119 0.00000 0.00282 0.00267 1.93192 D1 -0.57996 0.00010 0.00000 -0.00034 -0.00036 -0.58031 D2 2.98765 0.00009 0.00000 -0.00009 -0.00024 2.98741 D3 1.15424 0.00001 0.00000 -0.00159 -0.00195 1.15229 D4 2.80981 0.00011 0.00000 0.00132 0.00142 2.81123 D5 0.09423 0.00010 0.00000 0.00156 0.00154 0.09577 D6 -1.73918 0.00003 0.00000 0.00006 -0.00017 -1.73935 D7 0.00037 0.00000 0.00000 -0.00039 -0.00039 -0.00003 D8 -2.89435 0.00001 0.00000 0.00157 0.00170 -2.89265 D9 2.89475 -0.00002 0.00000 -0.00206 -0.00218 2.89256 D10 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D11 2.72430 0.00000 0.00000 0.00124 0.00123 2.72553 D12 -1.55923 0.00000 0.00000 0.00112 0.00113 -1.55810 D13 0.54965 -0.00003 0.00000 0.00068 0.00061 0.55026 D14 -0.83139 0.00002 0.00000 0.00179 0.00177 -0.82961 D15 1.16827 0.00002 0.00000 0.00167 0.00167 1.16994 D16 -3.00603 -0.00002 0.00000 0.00123 0.00115 -3.00489 D17 0.96308 -0.00009 0.00000 -0.00141 -0.00147 0.96160 D18 2.96274 -0.00010 0.00000 -0.00153 -0.00158 2.96116 D19 -1.21157 -0.00013 0.00000 -0.00197 -0.00210 -1.21367 D20 -0.99742 0.00005 0.00000 0.00099 0.00138 -0.99605 D21 3.03665 0.00019 0.00000 0.00375 0.00365 3.04030 D22 0.98799 0.00003 0.00000 0.01645 0.01505 1.00304 D23 1.12710 -0.00020 0.00000 -0.00015 0.00008 1.12719 D24 -1.12200 -0.00006 0.00000 0.00260 0.00236 -1.11965 D25 3.11252 -0.00022 0.00000 0.01530 0.01376 3.12628 D26 -3.10934 -0.00011 0.00000 -0.00216 -0.00162 -3.11096 D27 0.92474 0.00003 0.00000 0.00060 0.00065 0.92539 D28 -1.12392 -0.00014 0.00000 0.01329 0.01205 -1.11187 D29 0.57889 -0.00010 0.00000 0.00113 0.00115 0.58004 D30 -2.81053 -0.00011 0.00000 -0.00083 -0.00093 -2.81147 D31 -2.98703 -0.00009 0.00000 -0.00040 -0.00024 -2.98727 D32 -0.09327 -0.00011 0.00000 -0.00235 -0.00233 -0.09560 D33 -1.15412 -0.00001 0.00000 0.00160 0.00197 -1.15215 D34 1.73964 -0.00002 0.00000 -0.00035 -0.00012 1.73953 D35 -0.54785 0.00003 0.00000 -0.00154 -0.00146 -0.54931 D36 -2.72257 0.00000 0.00000 -0.00199 -0.00198 -2.72456 D37 1.56102 0.00000 0.00000 -0.00191 -0.00192 1.55911 D38 3.00621 0.00002 0.00000 -0.00085 -0.00077 3.00544 D39 0.83149 -0.00001 0.00000 -0.00131 -0.00129 0.83019 D40 -1.16810 -0.00001 0.00000 -0.00123 -0.00123 -1.16933 D41 1.21211 0.00012 0.00000 0.00203 0.00215 1.21427 D42 -0.96261 0.00009 0.00000 0.00157 0.00163 -0.96098 D43 -2.96220 0.00009 0.00000 0.00165 0.00170 -2.96050 D44 -3.03591 -0.00020 0.00000 -0.00417 -0.00407 -3.03998 D45 0.99812 -0.00005 0.00000 -0.00137 -0.00175 0.99637 D46 -0.98719 -0.00002 0.00000 -0.01695 -0.01555 -1.00273 D47 1.12263 0.00006 0.00000 -0.00297 -0.00272 1.11990 D48 -1.12653 0.00020 0.00000 -0.00016 -0.00040 -1.12693 D49 -3.11184 0.00023 0.00000 -0.01574 -0.01420 -3.12604 D50 -0.92409 -0.00003 0.00000 -0.00093 -0.00098 -0.92508 D51 3.10993 0.00011 0.00000 0.00188 0.00134 3.11127 D52 1.12463 0.00014 0.00000 -0.01370 -0.01246 1.11217 D53 -0.00102 0.00000 0.00000 0.00042 0.00042 -0.00060 D54 2.16560 0.00006 0.00000 0.00147 0.00150 2.16710 D55 -2.09900 0.00007 0.00000 0.00134 0.00138 -2.09761 D56 -2.16759 -0.00006 0.00000 -0.00074 -0.00077 -2.16836 D57 -0.00097 0.00000 0.00000 0.00031 0.00031 -0.00067 D58 2.01762 0.00001 0.00000 0.00018 0.00019 2.01781 D59 2.09686 -0.00007 0.00000 -0.00051 -0.00055 2.09631 D60 -2.01970 -0.00001 0.00000 0.00054 0.00052 -2.01918 D61 -0.00111 0.00000 0.00000 0.00041 0.00041 -0.00070 D62 -0.00041 0.00000 0.00000 0.00021 0.00021 -0.00019 D63 1.77201 0.00021 0.00000 0.00052 0.00055 1.77256 D64 -1.90603 -0.00018 0.00000 -0.01447 -0.01517 -1.92120 D65 -1.77081 -0.00022 0.00000 -0.00172 -0.00176 -1.77257 D66 0.00161 -0.00001 0.00000 -0.00141 -0.00142 0.00019 D67 2.60675 -0.00040 0.00000 -0.01640 -0.01713 2.58961 D68 1.90470 0.00020 0.00000 0.01555 0.01625 1.92095 D69 -2.60607 0.00040 0.00000 0.01586 0.01659 -2.58948 D70 -0.00093 0.00002 0.00000 0.00087 0.00087 -0.00006 D71 2.27576 -0.00139 0.00000 -0.11827 -0.11912 2.15664 D72 -2.36149 -0.00088 0.00000 -0.11320 -0.11343 -2.47492 D73 0.30886 -0.00135 0.00000 -0.12587 -0.12680 0.18207 D74 -2.27531 0.00138 0.00000 0.11786 0.11870 -2.15661 D75 -0.30744 0.00132 0.00000 0.12456 0.12547 -0.18197 D76 2.36056 0.00088 0.00000 0.11399 0.11420 2.47476 D77 -0.49809 0.00142 0.00000 0.20465 0.20495 -0.29314 D78 1.59032 -0.00002 0.00000 0.19629 0.19526 1.78559 D79 -2.56217 0.00033 0.00000 0.18900 0.19000 -2.37218 D80 0.49755 -0.00141 0.00000 -0.20416 -0.20445 0.29311 D81 -1.59086 0.00003 0.00000 -0.19577 -0.19474 -1.78560 D82 2.56147 -0.00030 0.00000 -0.18829 -0.18929 2.37217 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360931 0.001800 NO RMS Displacement 0.055204 0.001200 NO Predicted change in Energy=-1.107793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154086 0.079322 0.077472 2 6 0 0.168044 0.740234 -1.093586 3 6 0 0.168479 -1.993289 -1.093625 4 6 0 -0.153841 -1.332497 0.077441 5 1 0 -0.621092 0.618714 0.897660 6 1 0 -0.620609 -1.872089 0.897633 7 6 0 1.175019 0.152371 -2.060142 8 1 0 1.003681 0.545484 -3.071239 9 1 0 2.172414 0.513196 -1.773419 10 6 0 1.174939 -1.405091 -2.060507 11 1 0 1.002886 -1.797732 -3.071672 12 1 0 2.172496 -1.766157 -1.774655 13 1 0 0.031471 -3.072228 -1.146614 14 1 0 0.030784 1.819144 -1.146511 15 6 0 -1.657809 -1.318346 -2.324324 16 1 0 -1.329516 -1.973038 -3.119914 17 6 0 -1.657729 0.065248 -2.324363 18 1 0 -1.329483 0.719765 -3.120128 19 8 0 -2.725109 -1.770935 -1.550246 20 8 0 -2.725020 0.518025 -1.550374 21 6 0 -3.521664 -0.626423 -1.278118 22 1 0 -4.409214 -0.626455 -1.934651 23 1 0 -3.819492 -0.626324 -0.225634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382732 0.000000 3 C 2.402339 2.733523 0.000000 4 C 1.411818 2.402316 1.382726 0.000000 5 H 1.087082 2.145359 3.378046 2.167557 0.000000 6 H 2.167560 3.378041 2.145334 1.087083 2.490803 7 C 2.518184 1.514534 2.559518 2.922321 3.491717 8 H 3.387051 2.155767 3.324739 3.844588 4.289221 9 H 3.004438 2.128666 3.280296 3.499103 3.866455 10 C 2.922454 2.559530 1.514529 2.518282 4.009023 11 H 3.844349 3.324313 2.155725 3.386942 4.922613 12 H 3.499879 3.280805 2.128726 3.005023 4.542358 13 H 3.386013 3.815276 1.088894 2.135256 4.269420 14 H 2.135250 1.088893 3.815285 3.385998 2.458580 15 C 3.159633 3.014333 2.303366 2.833830 3.899764 16 H 3.977071 3.702775 2.519970 3.466350 4.833213 17 C 2.833717 2.303012 3.014519 3.159752 3.429632 18 H 3.466463 2.519896 3.702872 3.977230 4.081011 19 O 3.561330 3.858088 2.937822 3.074575 4.016161 20 O 3.074418 2.937320 3.858453 3.561626 3.229478 21 C 3.698146 3.939003 3.939482 3.698421 3.833757 22 H 4.759503 4.850414 4.850859 4.759749 4.891043 23 H 3.744997 4.303633 4.304174 3.745335 3.611325 6 7 8 9 10 6 H 0.000000 7 C 4.008884 0.000000 8 H 4.922898 1.098277 0.000000 9 H 4.541485 1.098728 1.746802 0.000000 10 C 3.491800 1.557462 2.203554 2.181101 0.000000 11 H 4.289132 2.203571 2.343216 2.897178 1.098283 12 H 3.867012 2.181104 2.896713 2.279353 1.098727 13 H 2.458554 3.541225 4.211557 4.222770 2.218573 14 H 4.269431 2.218586 2.504659 2.585554 3.541209 15 C 3.429784 3.202766 3.333957 4.281197 2.846328 16 H 4.080861 3.451547 3.433530 4.500880 2.777985 17 C 3.900019 2.846377 2.805629 3.895406 3.202424 18 H 4.833488 2.778135 2.340175 3.757603 3.451078 19 O 3.229746 4.378367 4.645761 5.408585 3.950263 20 O 4.016707 3.950173 4.027033 4.902513 4.378160 21 C 3.834279 4.824615 5.006735 5.828085 4.824576 22 H 4.891520 5.639678 5.653734 6.681514 5.639581 23 H 3.611995 5.377445 5.721328 6.292621 5.377506 11 12 13 14 15 11 H 0.000000 12 H 1.746779 0.000000 13 H 2.504763 2.585391 0.000000 14 H 4.211059 4.223254 4.891372 0.000000 15 C 2.804931 3.895370 2.704953 3.752656 0.000000 16 H 2.339478 3.757208 2.637122 4.486132 1.081371 17 C 3.332872 4.280986 3.752898 2.704545 1.383594 18 H 3.432212 4.500440 4.486219 2.637067 2.212464 19 O 4.026587 4.902746 3.074901 4.543855 1.393974 20 O 4.644821 5.408646 4.544357 3.074162 2.260574 21 C 5.006032 5.828293 4.315556 4.314859 2.246611 22 H 5.652923 6.681574 5.130545 5.129883 2.863702 23 H 5.720791 6.293060 4.654091 4.653273 3.091321 16 17 18 19 20 16 H 0.000000 17 C 2.212518 0.000000 18 H 2.692803 1.081378 0.000000 19 O 2.110068 2.260559 3.258203 0.000000 20 O 3.258264 1.393979 2.110059 2.288960 0.000000 21 C 3.164032 2.246618 3.163997 1.420726 1.420749 22 H 3.564082 2.863739 3.564043 2.072152 2.072200 23 H 4.048515 3.091303 4.048480 2.064559 2.064543 21 22 23 21 C 0.000000 22 H 1.103984 0.000000 23 H 1.093812 1.807902 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 0.817136 0.705757 1.467151 2 6 0 1.104612 1.366733 0.287145 3 6 0 1.105114 -1.366790 0.286960 4 6 0 0.817416 -0.706062 1.467044 5 1 0 0.374481 1.245097 2.300767 6 1 0 0.375025 -1.245706 2.300605 7 6 0 2.082691 0.778943 -0.708685 8 1 0 1.881632 1.172099 -1.714277 9 1 0 3.088091 1.139780 -0.451451 10 6 0 2.082639 -0.778519 -0.709123 11 1 0 1.880883 -1.171116 -1.714800 12 1 0 3.088193 -1.139573 -0.452799 13 1 0 0.966631 -2.445730 0.237977 14 1 0 0.965826 2.445642 0.238338 15 6 0 -0.756653 -0.691836 -0.889372 16 1 0 -0.451923 -1.346482 -1.694320 17 6 0 -0.756608 0.691758 -0.889347 18 1 0 -0.451964 1.346321 -1.694404 19 8 0 -1.800675 -1.144490 -0.084211 20 8 0 -1.800647 1.144470 -0.084231 21 6 0 -2.588897 -0.000012 0.211320 22 1 0 -3.495402 -0.000036 -0.418782 23 1 0 -2.855590 0.000029 1.272120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521405 0.9973250 0.9260087 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 648.8382824585 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000223 0.001341 0.000087 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577264 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000062071 -0.000087582 -0.000108281 2 6 -0.000032869 -0.000086120 0.000104724 3 6 -0.000040807 0.000089104 0.000103278 4 6 -0.000056856 0.000085898 -0.000113401 5 1 0.000011894 -0.000005701 0.000011949 6 1 0.000012199 0.000005605 0.000012378 7 6 0.000033835 0.000069570 -0.000004295 8 1 -0.000003779 0.000019022 -0.000018337 9 1 0.000008403 0.000006355 -0.000024176 10 6 0.000033052 -0.000070277 -0.000004006 11 1 -0.000001387 -0.000018828 -0.000018437 12 1 0.000008254 -0.000006272 -0.000021580 13 1 -0.000030428 -0.000007245 0.000046171 14 1 -0.000031042 0.000007362 0.000044626 15 6 -0.000885300 0.000323495 0.000328410 16 1 0.000071472 -0.000008415 0.000053665 17 6 -0.000869189 -0.000322586 0.000320043 18 1 0.000075127 0.000009182 0.000056038 19 8 0.000944236 0.000127796 0.000151521 20 8 0.000921931 -0.000141525 0.000150788 21 6 0.000266937 0.000011194 -0.001211209 22 1 -0.000594042 0.000002884 0.000267979 23 1 0.000220431 -0.000002916 -0.000127848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211209 RMS 0.000293277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908781 RMS 0.000148056 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00411 0.00433 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02529 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23127 0.25513 0.25783 0.25891 0.28658 Eigenvalues --- 0.29156 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41526 0.41591 0.43838 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56194 0.56181 -0.17447 0.17446 0.15635 D72 R18 D1 D29 D13 1 -0.15632 -0.12390 0.11766 -0.11765 -0.11196 RFO step: Lambda0=5.393181243D-07 Lambda=-1.90955079D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158602 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 -0.00010 0.00000 0.00004 0.00004 2.61303 R2 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R3 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R4 2.86205 0.00002 0.00000 0.00017 0.00017 2.86222 R5 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R6 4.35206 -0.00004 0.00000 -0.00195 -0.00195 4.35011 R7 2.61297 -0.00010 0.00000 0.00016 0.00016 2.61313 R8 2.86205 0.00002 0.00000 0.00026 0.00026 2.86230 R9 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R10 4.35273 -0.00004 0.00000 -0.00442 -0.00442 4.34832 R11 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R12 2.07544 0.00002 0.00000 0.00011 0.00011 2.07555 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R15 2.07545 0.00002 0.00000 0.00008 0.00008 2.07553 R16 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07628 R17 2.04349 -0.00001 0.00000 0.00005 0.00005 2.04354 R18 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R19 2.63423 -0.00091 0.00000 -0.00257 -0.00257 2.63166 R20 2.04351 -0.00001 0.00000 -0.00001 -0.00001 2.04350 R21 2.63424 -0.00090 0.00000 -0.00284 -0.00284 2.63140 R22 2.68478 -0.00014 0.00000 -0.00032 -0.00032 2.68446 R23 2.68483 -0.00015 0.00000 -0.00027 -0.00027 2.68456 R24 2.08623 0.00032 0.00000 0.00094 0.00094 2.08716 R25 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 A1 2.06908 0.00000 0.00000 -0.00011 -0.00011 2.06897 A2 2.09660 0.00001 0.00000 0.00015 0.00015 2.09674 A3 2.09010 -0.00001 0.00000 0.00019 0.00019 2.09028 A4 2.10582 0.00005 0.00000 0.00025 0.00025 2.10606 A5 2.07761 -0.00002 0.00000 -0.00052 -0.00052 2.07709 A6 1.69898 -0.00006 0.00000 -0.00013 -0.00013 1.69885 A7 2.02348 -0.00002 0.00000 0.00021 0.00021 2.02369 A8 1.64313 0.00004 0.00000 0.00035 0.00035 1.64349 A9 1.73604 0.00001 0.00000 -0.00007 -0.00007 1.73597 A10 2.10597 0.00005 0.00000 -0.00018 -0.00018 2.10579 A11 2.07762 -0.00002 0.00000 -0.00058 -0.00058 2.07704 A12 1.69880 -0.00006 0.00000 0.00049 0.00049 1.69929 A13 2.02347 -0.00002 0.00000 0.00018 0.00018 2.02365 A14 1.64285 0.00004 0.00000 0.00109 0.00109 1.64394 A15 1.73613 0.00001 0.00000 -0.00016 -0.00016 1.73597 A16 2.06912 0.00001 0.00000 -0.00027 -0.00027 2.06885 A17 2.09010 -0.00001 0.00000 0.00021 0.00021 2.09031 A18 2.09656 0.00001 0.00000 0.00024 0.00024 2.09680 A19 1.92290 0.00001 0.00000 -0.00011 -0.00011 1.92279 A20 1.88551 0.00003 0.00000 0.00048 0.00048 1.88599 A21 1.96954 -0.00005 0.00000 -0.00039 -0.00039 1.96915 A22 1.83829 -0.00002 0.00000 -0.00009 -0.00009 1.83820 A23 1.93661 0.00002 0.00000 0.00013 0.00013 1.93674 A24 1.90552 0.00001 0.00000 0.00002 0.00002 1.90554 A25 1.96953 -0.00005 0.00000 -0.00037 -0.00037 1.96916 A26 1.92284 0.00001 0.00000 -0.00001 -0.00001 1.92283 A27 1.88560 0.00003 0.00000 0.00028 0.00028 1.88587 A28 1.93663 0.00002 0.00000 0.00008 0.00008 1.93671 A29 1.90553 0.00001 0.00000 0.00004 0.00004 1.90557 A30 1.83825 -0.00002 0.00000 0.00002 0.00002 1.83827 A31 1.54578 0.00000 0.00000 -0.00007 -0.00007 1.54571 A32 1.86815 0.00001 0.00000 0.00039 0.00039 1.86854 A33 1.78772 -0.00024 0.00000 -0.00146 -0.00146 1.78627 A34 2.22105 0.00001 0.00000 -0.00044 -0.00044 2.22061 A35 2.03133 -0.00005 0.00000 0.00071 0.00071 2.03204 A36 1.90153 0.00014 0.00000 0.00028 0.00028 1.90181 A37 1.86828 0.00001 0.00000 -0.00020 -0.00020 1.86808 A38 1.54603 0.00000 0.00000 -0.00098 -0.00098 1.54504 A39 1.78755 -0.00024 0.00000 -0.00132 -0.00132 1.78622 A40 2.22094 0.00001 0.00000 0.00002 0.00002 2.22096 A41 1.90154 0.00013 0.00000 0.00039 0.00039 1.90193 A42 2.03130 -0.00004 0.00000 0.00092 0.00092 2.03222 A43 1.84844 -0.00020 0.00000 -0.00072 -0.00072 1.84772 A44 1.84842 -0.00020 0.00000 -0.00075 -0.00075 1.84767 A45 1.87322 0.00001 0.00000 0.00000 0.00000 1.87322 A46 1.91433 0.00036 0.00000 0.00370 0.00370 1.91803 A47 1.91457 -0.00027 0.00000 -0.00247 -0.00248 1.91209 A48 1.91437 0.00036 0.00000 0.00367 0.00366 1.91803 A49 1.91452 -0.00027 0.00000 -0.00255 -0.00255 1.91196 A50 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 D1 -0.58031 0.00000 0.00000 -0.00068 -0.00068 -0.58100 D2 2.98741 -0.00001 0.00000 -0.00059 -0.00059 2.98682 D3 1.15229 0.00002 0.00000 -0.00028 -0.00028 1.15200 D4 2.81123 -0.00001 0.00000 -0.00173 -0.00173 2.80951 D5 0.09577 -0.00002 0.00000 -0.00163 -0.00163 0.09414 D6 -1.73935 0.00002 0.00000 -0.00133 -0.00133 -1.74068 D7 -0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00013 D8 -2.89265 -0.00001 0.00000 -0.00098 -0.00098 -2.89363 D9 2.89256 0.00001 0.00000 0.00093 0.00093 2.89350 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 2.72553 -0.00002 0.00000 -0.00037 -0.00037 2.72516 D12 -1.55810 -0.00002 0.00000 -0.00028 -0.00028 -1.55837 D13 0.55026 -0.00002 0.00000 -0.00017 -0.00017 0.55009 D14 -0.82961 -0.00001 0.00000 -0.00064 -0.00064 -0.83025 D15 1.16994 -0.00001 0.00000 -0.00054 -0.00054 1.16940 D16 -3.00489 0.00000 0.00000 -0.00044 -0.00044 -3.00532 D17 0.96160 0.00002 0.00000 -0.00049 -0.00049 0.96111 D18 2.96116 0.00002 0.00000 -0.00039 -0.00039 2.96077 D19 -1.21367 0.00002 0.00000 -0.00029 -0.00029 -1.21396 D20 -0.99605 -0.00002 0.00000 -0.00055 -0.00055 -0.99659 D21 3.04030 -0.00003 0.00000 -0.00016 -0.00016 3.04015 D22 1.00304 0.00003 0.00000 -0.00076 -0.00077 1.00228 D23 1.12719 0.00004 0.00000 -0.00024 -0.00024 1.12694 D24 -1.11965 0.00002 0.00000 0.00014 0.00014 -1.11950 D25 3.12628 0.00009 0.00000 -0.00046 -0.00046 3.12581 D26 -3.11096 0.00002 0.00000 0.00004 0.00004 -3.11091 D27 0.92539 0.00001 0.00000 0.00043 0.00043 0.92583 D28 -1.11187 0.00007 0.00000 -0.00018 -0.00018 -1.11204 D29 0.58004 0.00000 0.00000 0.00159 0.00159 0.58163 D30 -2.81147 0.00001 0.00000 0.00246 0.00246 -2.80900 D31 -2.98727 0.00001 0.00000 0.00009 0.00009 -2.98718 D32 -0.09560 0.00002 0.00000 0.00097 0.00097 -0.09463 D33 -1.15215 -0.00003 0.00000 0.00003 0.00003 -1.15211 D34 1.73953 -0.00002 0.00000 0.00091 0.00091 1.74044 D35 -0.54931 0.00001 0.00000 -0.00222 -0.00222 -0.55153 D36 -2.72456 0.00002 0.00000 -0.00204 -0.00204 -2.72659 D37 1.55911 0.00002 0.00000 -0.00221 -0.00221 1.55689 D38 3.00544 0.00000 0.00000 -0.00060 -0.00060 3.00484 D39 0.83019 0.00001 0.00000 -0.00042 -0.00042 0.82978 D40 -1.16933 0.00001 0.00000 -0.00059 -0.00059 -1.16992 D41 1.21427 -0.00002 0.00000 -0.00101 -0.00101 1.21326 D42 -0.96098 -0.00002 0.00000 -0.00083 -0.00083 -0.96180 D43 -2.96050 -0.00002 0.00000 -0.00100 -0.00100 -2.96150 D44 -3.03998 0.00003 0.00000 -0.00078 -0.00078 -3.04076 D45 0.99637 0.00002 0.00000 -0.00036 -0.00036 0.99601 D46 -1.00273 -0.00003 0.00000 -0.00019 -0.00019 -1.00292 D47 1.11990 -0.00002 0.00000 -0.00089 -0.00089 1.11901 D48 -1.12693 -0.00003 0.00000 -0.00047 -0.00047 -1.12741 D49 -3.12604 -0.00009 0.00000 -0.00030 -0.00030 -3.12633 D50 -0.92508 -0.00001 0.00000 -0.00129 -0.00129 -0.92637 D51 3.11127 -0.00002 0.00000 -0.00088 -0.00088 3.11040 D52 1.11217 -0.00007 0.00000 -0.00070 -0.00070 1.11147 D53 -0.00060 0.00000 0.00000 0.00146 0.00146 0.00087 D54 2.16710 -0.00001 0.00000 0.00123 0.00123 2.16832 D55 -2.09761 -0.00001 0.00000 0.00132 0.00132 -2.09629 D56 -2.16836 0.00001 0.00000 0.00180 0.00180 -2.16656 D57 -0.00067 0.00000 0.00000 0.00156 0.00156 0.00089 D58 2.01781 0.00000 0.00000 0.00166 0.00166 2.01947 D59 2.09631 0.00001 0.00000 0.00183 0.00183 2.09814 D60 -2.01918 0.00000 0.00000 0.00159 0.00159 -2.01759 D61 -0.00070 0.00000 0.00000 0.00169 0.00169 0.00098 D62 -0.00019 0.00000 0.00000 0.00053 0.00053 0.00034 D63 1.77256 0.00001 0.00000 -0.00094 -0.00094 1.77162 D64 -1.92120 0.00020 0.00000 0.00197 0.00198 -1.91923 D65 -1.77257 -0.00001 0.00000 0.00051 0.00051 -1.77205 D66 0.00019 0.00000 0.00000 -0.00096 -0.00096 -0.00077 D67 2.58961 0.00019 0.00000 0.00196 0.00196 2.59157 D68 1.92095 -0.00021 0.00000 -0.00083 -0.00083 1.92012 D69 -2.58948 -0.00019 0.00000 -0.00230 -0.00230 -2.59178 D70 -0.00006 0.00000 0.00000 0.00061 0.00061 0.00055 D71 2.15664 0.00015 0.00000 0.00076 0.00076 2.15740 D72 -2.47492 0.00001 0.00000 0.00011 0.00011 -2.47481 D73 0.18207 0.00019 0.00000 0.00089 0.00090 0.18296 D74 -2.15661 -0.00015 0.00000 -0.00116 -0.00117 -2.15777 D75 -0.18197 -0.00019 0.00000 -0.00186 -0.00186 -0.18383 D76 2.47476 -0.00001 0.00000 0.00040 0.00040 2.47517 D77 -0.29314 -0.00031 0.00000 -0.00204 -0.00204 -0.29518 D78 1.78559 0.00034 0.00000 0.00442 0.00443 1.79001 D79 -2.37218 0.00015 0.00000 0.00239 0.00239 -2.36979 D80 0.29311 0.00031 0.00000 0.00241 0.00241 0.29551 D81 -1.78560 -0.00034 0.00000 -0.00408 -0.00408 -1.78968 D82 2.37217 -0.00016 0.00000 -0.00198 -0.00197 2.37020 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011160 0.001800 NO RMS Displacement 0.001586 0.001200 NO Predicted change in Energy=-9.278188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155492 0.079245 0.076950 2 6 0 0.167077 0.739990 -1.094109 3 6 0 0.166408 -1.992749 -1.094498 4 6 0 -0.155775 -1.332191 0.076835 5 1 0 -0.621516 0.618942 0.897509 6 1 0 -0.622003 -1.871863 0.897290 7 6 0 1.174619 0.152369 -2.060359 8 1 0 1.003179 0.545206 -3.071608 9 1 0 2.171987 0.513447 -1.773864 10 6 0 1.174727 -1.405281 -2.060096 11 1 0 1.004246 -1.798443 -3.071372 12 1 0 2.171846 -1.766152 -1.772505 13 1 0 0.028772 -3.071652 -1.147272 14 1 0 0.029546 1.818910 -1.146758 15 6 0 -1.657358 -1.318066 -2.324709 16 1 0 -1.328304 -1.972164 -3.120508 17 6 0 -1.657742 0.065317 -2.324543 18 1 0 -1.328534 0.720075 -3.119706 19 8 0 -2.722734 -1.771057 -1.550664 20 8 0 -2.722792 0.517650 -1.549907 21 6 0 -3.519616 -0.626844 -1.279117 22 1 0 -4.411406 -0.626662 -1.930720 23 1 0 -3.813586 -0.627127 -0.225787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382755 0.000000 3 C 2.401890 2.732739 0.000000 4 C 1.411437 2.401931 1.382809 0.000000 5 H 1.087092 2.145477 3.377847 2.167336 0.000000 6 H 2.167352 3.377883 2.145560 1.087089 2.490806 7 C 2.518458 1.514621 2.559474 2.922578 3.491815 8 H 3.387190 2.155809 3.324209 3.844540 4.289402 9 H 3.005196 2.129097 3.280991 3.499992 3.866656 10 C 2.922374 2.559429 1.514664 2.518343 4.008915 11 H 3.844820 3.324765 2.155866 3.387366 4.923299 12 H 3.498925 3.280254 2.129043 3.004363 4.540983 13 H 3.385385 3.814521 1.088926 2.134999 4.269016 14 H 2.134979 1.088924 3.814473 3.385404 2.458217 15 C 3.158488 3.013060 2.301030 2.832378 3.899700 16 H 3.975866 3.701112 2.517797 3.465168 4.832995 17 C 2.832688 2.301981 3.012668 3.158409 3.429561 18 H 3.464867 2.517993 3.700775 3.975554 4.080210 19 O 3.558578 3.855490 2.933322 3.070934 4.015067 20 O 3.070813 2.934029 3.854474 3.557777 3.227300 21 C 3.695242 3.936262 3.935296 3.694800 3.832580 22 H 4.758345 4.850789 4.849932 4.757987 4.890161 23 H 3.737950 4.297518 4.296503 3.737416 3.606077 6 7 8 9 10 6 H 0.000000 7 C 4.009121 0.000000 8 H 4.922966 1.098334 0.000000 9 H 4.542153 1.098726 1.746786 0.000000 10 C 3.491715 1.557650 2.203856 2.181277 0.000000 11 H 4.289564 2.203825 2.343649 2.896892 1.098326 12 H 3.865821 2.181294 2.897555 2.279599 1.098719 13 H 2.458300 3.541328 4.211200 4.223615 2.218841 14 H 4.269011 2.218832 2.505061 2.586030 3.541332 15 C 3.429275 3.201898 3.332882 4.280392 2.845758 16 H 4.080640 3.449953 3.431524 4.499305 2.776868 17 C 3.899440 2.845987 2.805157 3.894983 3.202417 18 H 4.832555 2.776739 2.338756 3.756013 3.450540 19 O 3.227339 4.375924 4.643358 5.406207 3.947597 20 O 4.013958 3.947632 4.024822 4.899901 4.375912 21 C 3.831838 4.822172 5.004238 5.825751 4.822111 22 H 4.889555 5.641574 5.656203 6.683226 5.641619 23 H 3.605118 5.371727 5.716143 6.286854 5.371544 11 12 13 14 15 11 H 0.000000 12 H 1.746823 0.000000 13 H 2.504949 2.586119 0.000000 14 H 4.211819 4.222994 4.890562 0.000000 15 C 2.805781 3.894678 2.702676 3.751510 0.000000 16 H 2.339526 3.756409 2.635183 4.484605 1.081396 17 C 3.334297 4.280744 3.751116 2.703554 1.383383 18 H 3.433240 4.499882 4.484415 2.635211 2.212276 19 O 4.025380 4.899608 3.070027 4.541590 1.392613 20 O 4.644346 5.405810 4.540519 3.071020 2.259495 21 C 5.005012 5.825306 4.311094 4.312282 2.244783 22 H 5.657158 6.683014 5.129030 5.130055 2.866713 23 H 5.716716 6.286105 4.646349 4.647681 3.087424 16 17 18 19 20 16 H 0.000000 17 C 2.212107 0.000000 18 H 2.692239 1.081374 0.000000 19 O 2.109334 2.259505 3.257518 0.000000 20 O 3.257384 1.392478 2.109312 2.288707 0.000000 21 C 3.162665 2.244677 3.162720 1.420556 1.420606 22 H 3.568121 2.866460 3.568121 2.075017 2.075062 23 H 4.045387 3.087380 4.045392 2.062482 2.062435 21 22 23 21 C 0.000000 22 H 1.104480 0.000000 23 H 1.093582 1.806705 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 0.815391 0.706240 1.466770 2 6 0 1.103698 1.366449 0.286509 3 6 0 1.102593 -1.366289 0.287274 4 6 0 0.814885 -0.705196 1.467249 5 1 0 0.373632 1.246352 2.300374 6 1 0 0.372752 -1.244453 2.301205 7 6 0 2.082478 0.778263 -0.708531 8 1 0 1.881618 1.170713 -1.714501 9 1 0 3.087850 1.139291 -0.451459 10 6 0 2.082352 -0.779387 -0.707625 11 1 0 1.882326 -1.172936 -1.713322 12 1 0 3.087395 -1.140307 -0.449148 13 1 0 0.963306 -2.445191 0.238994 14 1 0 0.964855 2.445371 0.237453 15 6 0 -0.756244 -0.691806 -0.889388 16 1 0 -0.450690 -1.346286 -1.694192 17 6 0 -0.756407 0.691577 -0.889786 18 1 0 -0.450478 1.345954 -1.694503 19 8 0 -1.798612 -1.144300 -0.084349 20 8 0 -1.798291 1.144407 -0.084541 21 6 0 -2.587039 0.000158 0.209897 22 1 0 -3.497492 0.000222 -0.415364 23 1 0 -2.850098 0.000357 1.271368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528199 0.9986172 0.9271238 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 649.0790447331 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 0.000180 0.000082 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585917 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000007672 0.000017232 0.000005915 2 6 -0.000016467 0.000017578 0.000004583 3 6 0.000004783 -0.000008146 0.000022087 4 6 0.000000459 -0.000022392 -0.000010668 5 1 -0.000018440 -0.000002123 -0.000012224 6 1 -0.000022093 0.000003007 -0.000013660 7 6 -0.000006904 0.000005173 -0.000009939 8 1 -0.000002869 -0.000004533 0.000002031 9 1 -0.000004171 0.000005498 -0.000000895 10 6 -0.000023986 -0.000009388 -0.000009770 11 1 -0.000003410 0.000004057 0.000000659 12 1 -0.000002102 -0.000005021 -0.000001834 13 1 0.000005793 -0.000001155 0.000011120 14 1 0.000013328 0.000002740 0.000015644 15 6 0.000073826 0.000031834 -0.000157723 16 1 0.000017011 0.000008302 -0.000005116 17 6 0.000131970 -0.000035910 -0.000131353 18 1 0.000010915 -0.000011490 -0.000012722 19 8 0.000012381 0.000045602 0.000096879 20 8 -0.000033415 -0.000046683 0.000093021 21 6 -0.000129911 0.000006586 0.000115284 22 1 0.000016854 0.000002243 -0.000028895 23 1 -0.000031224 -0.000003013 0.000027576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157723 RMS 0.000043367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149614 RMS 0.000025661 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 -0.00078 0.00192 0.00409 0.00501 Eigenvalues --- 0.01344 0.01459 0.01498 0.01622 0.02285 Eigenvalues --- 0.02369 0.02529 0.02890 0.03189 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05175 Eigenvalues --- 0.05189 0.05478 0.07037 0.07200 0.07496 Eigenvalues --- 0.07503 0.07952 0.08524 0.09108 0.09436 Eigenvalues --- 0.09623 0.10286 0.10657 0.10958 0.11809 Eigenvalues --- 0.11868 0.12629 0.14564 0.18601 0.18976 Eigenvalues --- 0.23122 0.25502 0.25802 0.25891 0.28660 Eigenvalues --- 0.29152 0.29885 0.30414 0.31510 0.31909 Eigenvalues --- 0.31956 0.32778 0.33999 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37954 0.38792 0.39299 Eigenvalues --- 0.41527 0.41576 0.43838 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56668 0.56494 0.17014 -0.16965 -0.15529 D76 R18 D29 D1 D63 1 0.15508 -0.12162 -0.11649 0.11638 -0.11459 RFO step: Lambda0=3.633430952D-10 Lambda=-7.76805947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05909003 RMS(Int)= 0.00218195 Iteration 2 RMS(Cart)= 0.00260600 RMS(Int)= 0.00066541 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00066540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00001 0.00000 -0.00583 -0.00552 2.60751 R2 2.66723 0.00001 0.00000 0.00104 0.00168 2.66891 R3 2.05431 0.00000 0.00000 0.00004 0.00004 2.05434 R4 2.86222 0.00000 0.00000 -0.00431 -0.00450 2.85772 R5 2.05777 0.00000 0.00000 0.00004 0.00004 2.05781 R6 4.35011 -0.00002 0.00000 0.09876 0.09865 4.44876 R7 2.61313 -0.00002 0.00000 0.00335 0.00365 2.61678 R8 2.86230 -0.00001 0.00000 0.00344 0.00328 2.86558 R9 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R10 4.34832 -0.00003 0.00000 -0.11145 -0.11144 4.23688 R11 2.05430 0.00000 0.00000 -0.00050 -0.00050 2.05380 R12 2.07555 0.00000 0.00000 0.00131 0.00131 2.07686 R13 2.07629 0.00000 0.00000 0.00042 0.00042 2.07671 R14 2.94353 0.00003 0.00000 0.00168 0.00122 2.94475 R15 2.07553 0.00000 0.00000 -0.00168 -0.00168 2.07385 R16 2.07628 0.00000 0.00000 -0.00052 -0.00052 2.07576 R17 2.04354 0.00000 0.00000 0.00194 0.00194 2.04548 R18 2.61421 -0.00007 0.00000 -0.00346 -0.00389 2.61032 R19 2.63166 0.00012 0.00000 0.02234 0.02228 2.65394 R20 2.04350 0.00001 0.00000 -0.00216 -0.00216 2.04134 R21 2.63140 0.00015 0.00000 -0.00458 -0.00469 2.62672 R22 2.68446 0.00004 0.00000 -0.00615 -0.00593 2.67853 R23 2.68456 0.00003 0.00000 0.00627 0.00646 2.69102 R24 2.08716 0.00000 0.00000 0.00093 0.00093 2.08810 R25 2.06657 0.00003 0.00000 0.00130 0.00130 2.06788 A1 2.06897 0.00000 0.00000 0.00775 0.00715 2.07612 A2 2.09674 -0.00001 0.00000 -0.00579 -0.00552 2.09122 A3 2.09028 0.00000 0.00000 -0.00137 -0.00102 2.08926 A4 2.10606 0.00001 0.00000 0.02226 0.02024 2.12630 A5 2.07709 -0.00001 0.00000 -0.00113 -0.00124 2.07585 A6 1.69885 -0.00002 0.00000 -0.03249 -0.03193 1.66692 A7 2.02369 0.00001 0.00000 0.00222 0.00248 2.02617 A8 1.64349 -0.00001 0.00000 -0.03248 -0.03262 1.61087 A9 1.73597 0.00002 0.00000 0.00966 0.00990 1.74588 A10 2.10579 0.00001 0.00000 -0.02042 -0.02228 2.08351 A11 2.07704 -0.00001 0.00000 -0.00386 -0.00391 2.07314 A12 1.69929 -0.00001 0.00000 0.02355 0.02404 1.72333 A13 2.02365 0.00001 0.00000 0.00205 0.00224 2.02589 A14 1.64394 -0.00001 0.00000 0.03710 0.03708 1.68102 A15 1.73597 0.00001 0.00000 -0.00762 -0.00750 1.72847 A16 2.06885 0.00001 0.00000 -0.00752 -0.00813 2.06072 A17 2.09031 0.00000 0.00000 0.00194 0.00227 2.09258 A18 2.09680 -0.00001 0.00000 0.00439 0.00468 2.10149 A19 1.92279 0.00000 0.00000 -0.00512 -0.00406 1.91873 A20 1.88599 0.00000 0.00000 0.01082 0.01187 1.89786 A21 1.96915 0.00000 0.00000 -0.00161 -0.00500 1.96416 A22 1.83820 0.00000 0.00000 -0.00537 -0.00588 1.83232 A23 1.93674 0.00000 0.00000 0.00234 0.00314 1.93988 A24 1.90554 0.00000 0.00000 -0.00100 0.00022 1.90575 A25 1.96916 0.00000 0.00000 0.00118 -0.00236 1.96681 A26 1.92283 0.00000 0.00000 0.00523 0.00643 1.92926 A27 1.88587 0.00000 0.00000 -0.01037 -0.00939 1.87649 A28 1.93671 0.00000 0.00000 -0.00254 -0.00159 1.93512 A29 1.90557 0.00000 0.00000 0.00046 0.00158 1.90715 A30 1.83827 0.00000 0.00000 0.00608 0.00556 1.84383 A31 1.54571 0.00001 0.00000 0.04102 0.04168 1.58739 A32 1.86854 0.00001 0.00000 0.02669 0.02548 1.89402 A33 1.78627 -0.00004 0.00000 -0.02598 -0.02518 1.76108 A34 2.22061 0.00000 0.00000 -0.01386 -0.01499 2.20562 A35 2.03204 0.00003 0.00000 -0.00293 -0.00292 2.02912 A36 1.90181 -0.00002 0.00000 -0.00845 -0.00858 1.89323 A37 1.86808 0.00001 0.00000 -0.02490 -0.02602 1.84206 A38 1.54504 0.00001 0.00000 -0.03889 -0.03788 1.50716 A39 1.78622 -0.00003 0.00000 -0.00824 -0.00743 1.77879 A40 2.22096 0.00000 0.00000 0.02159 0.02028 2.24123 A41 1.90193 -0.00003 0.00000 0.00243 0.00148 1.90341 A42 2.03222 0.00003 0.00000 0.01634 0.01538 2.04760 A43 1.84772 0.00008 0.00000 0.00407 0.00343 1.85114 A44 1.84767 0.00007 0.00000 -0.00096 -0.00180 1.84587 A45 1.87322 -0.00010 0.00000 -0.00799 -0.00826 1.86496 A46 1.91803 0.00001 0.00000 0.00209 0.00216 1.92019 A47 1.91209 0.00004 0.00000 0.00854 0.00857 1.92066 A48 1.91803 0.00000 0.00000 0.00180 0.00183 1.91987 A49 1.91196 0.00004 0.00000 -0.00529 -0.00517 1.90679 A50 1.92965 0.00000 0.00000 0.00062 0.00060 1.93025 D1 -0.58100 0.00001 0.00000 0.04040 0.04118 -0.53982 D2 2.98682 0.00000 0.00000 -0.02195 -0.02157 2.96525 D3 1.15200 -0.00001 0.00000 -0.01323 -0.01360 1.13840 D4 2.80951 0.00002 0.00000 0.03794 0.03856 2.84807 D5 0.09414 0.00001 0.00000 -0.02441 -0.02418 0.06996 D6 -1.74068 0.00000 0.00000 -0.01568 -0.01621 -1.75690 D7 -0.00013 0.00000 0.00000 0.00262 0.00266 0.00253 D8 -2.89363 0.00001 0.00000 0.00735 0.00722 -2.88641 D9 2.89350 -0.00001 0.00000 0.00441 0.00461 2.89811 D10 0.00000 0.00000 0.00000 0.00914 0.00917 0.00917 D11 2.72516 -0.00001 0.00000 -0.13036 -0.13093 2.59422 D12 -1.55837 -0.00001 0.00000 -0.13346 -0.13353 -1.69191 D13 0.55009 -0.00001 0.00000 -0.12833 -0.12830 0.42178 D14 -0.83025 -0.00001 0.00000 -0.07081 -0.07089 -0.90115 D15 1.16940 -0.00001 0.00000 -0.07390 -0.07349 1.09591 D16 -3.00532 0.00000 0.00000 -0.06877 -0.06826 -3.07359 D17 0.96111 0.00001 0.00000 -0.07623 -0.07606 0.88505 D18 2.96077 0.00001 0.00000 -0.07933 -0.07866 2.88210 D19 -1.21396 0.00001 0.00000 -0.07419 -0.07343 -1.28739 D20 -0.99659 0.00000 0.00000 -0.05854 -0.05804 -1.05464 D21 3.04015 0.00000 0.00000 -0.06182 -0.06202 2.97813 D22 1.00228 -0.00004 0.00000 -0.06891 -0.06906 0.93321 D23 1.12694 0.00000 0.00000 -0.04753 -0.04733 1.07962 D24 -1.11950 0.00000 0.00000 -0.05081 -0.05130 -1.17080 D25 3.12581 -0.00004 0.00000 -0.05790 -0.05835 3.06747 D26 -3.11091 0.00001 0.00000 -0.05094 -0.05052 3.12175 D27 0.92583 0.00001 0.00000 -0.05422 -0.05449 0.87133 D28 -1.11204 -0.00003 0.00000 -0.06130 -0.06154 -1.17358 D29 0.58163 -0.00001 0.00000 0.03715 0.03642 0.61805 D30 -2.80900 -0.00002 0.00000 0.03203 0.03147 -2.77753 D31 -2.98718 0.00000 0.00000 -0.02106 -0.02123 -3.00840 D32 -0.09463 -0.00001 0.00000 -0.02618 -0.02618 -0.12080 D33 -1.15211 0.00000 0.00000 -0.01679 -0.01656 -1.16867 D34 1.74044 -0.00001 0.00000 -0.02190 -0.02151 1.71893 D35 -0.55153 0.00001 0.00000 -0.12513 -0.12502 -0.67655 D36 -2.72659 0.00001 0.00000 -0.12667 -0.12612 -2.85271 D37 1.55689 0.00001 0.00000 -0.13091 -0.13087 1.42602 D38 3.00484 0.00000 0.00000 -0.06745 -0.06766 2.93718 D39 0.82978 0.00000 0.00000 -0.06899 -0.06876 0.76102 D40 -1.16992 0.00000 0.00000 -0.07323 -0.07351 -1.24343 D41 1.21326 -0.00001 0.00000 -0.07835 -0.07899 1.13427 D42 -0.96180 -0.00001 0.00000 -0.07988 -0.08009 -1.04189 D43 -2.96150 -0.00001 0.00000 -0.08413 -0.08484 -3.04634 D44 -3.04076 0.00000 0.00000 -0.04923 -0.04880 -3.08956 D45 0.99601 0.00000 0.00000 -0.05545 -0.05610 0.93991 D46 -1.00292 0.00004 0.00000 -0.04485 -0.04478 -1.04769 D47 1.11901 0.00000 0.00000 -0.03958 -0.03876 1.08025 D48 -1.12741 0.00000 0.00000 -0.04579 -0.04606 -1.17347 D49 -3.12633 0.00003 0.00000 -0.03519 -0.03474 3.12211 D50 -0.92637 -0.00001 0.00000 -0.04876 -0.04824 -0.97461 D51 3.11040 -0.00001 0.00000 -0.05497 -0.05554 3.05486 D52 1.11147 0.00002 0.00000 -0.04437 -0.04421 1.06726 D53 0.00087 0.00000 0.00000 0.15857 0.15840 0.15927 D54 2.16832 0.00000 0.00000 0.16439 0.16390 2.33222 D55 -2.09629 0.00000 0.00000 0.17060 0.17067 -1.92562 D56 -2.16656 0.00000 0.00000 0.16473 0.16508 -2.00148 D57 0.00089 0.00000 0.00000 0.17055 0.17057 0.17146 D58 2.01947 0.00000 0.00000 0.17676 0.17735 2.19682 D59 2.09814 0.00000 0.00000 0.17051 0.17030 2.26844 D60 -2.01759 0.00000 0.00000 0.17633 0.17579 -1.84180 D61 0.00098 0.00000 0.00000 0.18253 0.18257 0.18356 D62 0.00034 0.00000 0.00000 0.06667 0.06677 0.06711 D63 1.77162 0.00002 0.00000 0.00377 0.00301 1.77463 D64 -1.91923 0.00004 0.00000 0.08693 0.08681 -1.83241 D65 -1.77205 -0.00002 0.00000 -0.00420 -0.00341 -1.77546 D66 -0.00077 0.00000 0.00000 -0.06711 -0.06717 -0.06794 D67 2.59157 0.00002 0.00000 0.01606 0.01663 2.60820 D68 1.92012 -0.00005 0.00000 0.04573 0.04585 1.96597 D69 -2.59178 -0.00003 0.00000 -0.01718 -0.01791 -2.60969 D70 0.00055 -0.00001 0.00000 0.06599 0.06590 0.06645 D71 2.15740 0.00000 0.00000 -0.01771 -0.01847 2.13893 D72 -2.47481 -0.00001 0.00000 0.01514 0.01547 -2.45934 D73 0.18296 0.00001 0.00000 -0.03236 -0.03223 0.15073 D74 -2.15777 0.00001 0.00000 -0.03976 -0.03901 -2.19679 D75 -0.18383 0.00000 0.00000 -0.07069 -0.07107 -0.25490 D76 2.47517 0.00001 0.00000 0.00485 0.00456 2.47973 D77 -0.29518 0.00001 0.00000 -0.01045 -0.01039 -0.30557 D78 1.79001 -0.00004 0.00000 -0.01184 -0.01186 1.77816 D79 -2.36979 -0.00001 0.00000 -0.00423 -0.00411 -2.37390 D80 0.29551 -0.00001 0.00000 0.04971 0.04974 0.34525 D81 -1.78968 0.00004 0.00000 0.05092 0.05099 -1.73869 D82 2.37020 0.00000 0.00000 0.05240 0.05241 2.42260 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.278020 0.001800 NO RMS Displacement 0.059007 0.001200 NO Predicted change in Energy=-2.263929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133143 0.091384 0.073350 2 6 0 0.220003 0.751567 -1.085694 3 6 0 0.110960 -1.978041 -1.114346 4 6 0 -0.193065 -1.319648 0.065313 5 1 0 -0.577926 0.644793 0.896587 6 1 0 -0.690150 -1.845358 0.876315 7 6 0 1.162153 0.138462 -2.097289 8 1 0 0.902116 0.482509 -3.108166 9 1 0 2.174596 0.525917 -1.916951 10 6 0 1.188386 -1.417817 -2.022519 11 1 0 1.114734 -1.858753 -3.024773 12 1 0 2.158725 -1.745386 -1.625383 13 1 0 -0.052036 -3.053184 -1.171745 14 1 0 0.106642 1.833641 -1.131154 15 6 0 -1.631773 -1.291483 -2.346558 16 1 0 -1.306239 -1.901365 -3.179450 17 6 0 -1.677969 0.088599 -2.310583 18 1 0 -1.351978 0.790928 -3.063817 19 8 0 -2.704740 -1.792498 -1.591522 20 8 0 -2.713489 0.486368 -1.472983 21 6 0 -3.513405 -0.673967 -1.269003 22 1 0 -4.398399 -0.643869 -1.929945 23 1 0 -3.818455 -0.721901 -0.219203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379833 0.000000 3 C 2.398484 2.731935 0.000000 4 C 1.412327 2.405281 1.384741 0.000000 5 H 1.087112 2.139517 3.376044 2.167525 0.000000 6 H 2.169327 3.379627 2.149910 1.086825 2.492761 7 C 2.528178 1.512239 2.559447 2.939311 3.499648 8 H 3.368499 2.151293 3.264284 3.810271 4.272576 9 H 3.078275 2.135963 3.342540 3.597401 3.937830 10 C 2.901171 2.553749 1.516402 2.505411 3.986904 11 H 3.867635 3.372586 2.161371 3.398471 4.950748 12 H 3.392945 3.206974 2.123353 2.927562 4.422957 13 H 3.383067 3.815434 1.088942 2.134326 4.269612 14 H 2.131616 1.088945 3.811721 3.385940 2.448209 15 C 3.164517 3.031981 2.242059 2.808523 3.921447 16 H 3.990979 3.708271 2.505791 3.479374 4.860807 17 C 2.840709 2.354183 2.983664 3.135759 3.435896 18 H 3.437549 2.526984 3.688878 3.948300 4.037984 19 O 3.596376 3.909252 2.861868 3.045850 4.080981 20 O 3.034031 2.970808 3.765560 3.461299 3.193837 21 C 3.716697 4.000511 3.854938 3.636202 3.878910 22 H 4.769297 4.897922 4.772791 4.703464 4.924017 23 H 3.785306 4.385324 4.221312 3.685337 3.689698 6 7 8 9 10 6 H 0.000000 7 C 4.026026 0.000000 8 H 4.881635 1.099027 0.000000 9 H 4.651026 1.098947 1.743583 0.000000 10 C 3.480650 1.558295 2.207220 2.182168 0.000000 11 H 4.298404 2.202576 2.352375 2.835000 1.097434 12 H 3.792700 2.182828 2.956557 2.289996 1.098443 13 H 2.461825 3.538006 4.142614 4.280558 2.221910 14 H 4.266128 2.218367 2.523274 2.569835 3.540718 15 C 3.402990 3.148476 3.185544 4.239806 2.841524 16 H 4.102674 3.380077 3.250349 4.427393 2.792035 17 C 3.856461 2.848556 2.729128 3.897236 3.250886 18 H 4.786718 2.771415 2.275529 3.717830 3.523679 19 O 3.186156 4.351697 4.526066 5.411919 3.934790 20 O 3.879440 3.940989 3.968178 4.908364 4.376361 21 C 3.734343 4.817358 4.921055 5.849180 4.819537 22 H 4.803101 5.617809 5.545484 6.676288 5.640898 23 H 3.499802 5.392021 5.663965 6.352642 5.367002 11 12 13 14 15 11 H 0.000000 12 H 1.749589 0.000000 13 H 2.494340 2.608368 0.000000 14 H 4.270341 4.155086 4.889569 0.000000 15 C 2.885321 3.885100 2.641845 3.776995 0.000000 16 H 2.426283 3.800714 2.632602 4.487986 1.082422 17 C 3.478712 4.307345 3.716370 2.760626 1.381324 18 H 3.620360 4.563663 4.477386 2.636287 2.220177 19 O 4.080071 4.863811 2.966881 4.611365 1.404405 20 O 4.750046 5.361196 4.438750 3.144062 2.256988 21 C 5.089806 5.783425 4.201334 4.405887 2.254549 22 H 5.750585 6.655973 5.026981 5.203029 2.871792 23 H 5.787919 6.225074 4.530798 4.771670 3.103488 16 17 18 19 20 16 H 0.000000 17 C 2.202968 0.000000 18 H 2.695163 1.080231 0.000000 19 O 2.118767 2.260494 3.266758 0.000000 20 O 3.254789 1.389998 2.115944 2.281963 0.000000 21 C 3.166686 2.243930 3.168445 1.417416 1.424026 22 H 3.564269 2.842909 3.553166 2.074213 2.079704 23 H 4.057762 3.100397 4.057584 2.066349 2.062239 21 22 23 21 C 0.000000 22 H 1.104973 0.000000 23 H 1.094272 1.808054 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 0.838862 0.783117 1.426759 2 6 0 1.177325 1.374014 0.226667 3 6 0 1.018517 -1.350676 0.346307 4 6 0 0.753372 -0.624946 1.495446 5 1 0 0.423003 1.387835 2.228751 6 1 0 0.265519 -1.097274 2.344029 7 6 0 2.084972 0.690160 -0.771024 8 1 0 1.808194 0.985052 -1.792930 9 1 0 3.108077 1.067124 -0.633771 10 6 0 2.084872 -0.860182 -0.613786 11 1 0 1.980460 -1.352145 -1.589200 12 1 0 3.057956 -1.184800 -0.220968 13 1 0 0.834918 -2.424023 0.350012 14 1 0 1.082462 2.454132 0.125930 15 6 0 -0.739210 -0.697091 -0.882535 16 1 0 -0.443785 -1.356414 -1.688547 17 6 0 -0.759711 0.683590 -0.919362 18 1 0 -0.438383 1.338604 -1.715981 19 8 0 -1.803533 -1.136676 -0.078585 20 8 0 -1.768535 1.145017 -0.081833 21 6 0 -2.584359 0.012701 0.201259 22 1 0 -3.483506 0.024695 -0.440891 23 1 0 -2.866210 0.026362 1.258522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9592811 1.0041309 0.9319729 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 649.9252506277 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 0.023581 0.002574 0.008197 Ang= 2.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490223160 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.000366681 -0.000894561 0.000821460 2 6 -0.000684928 0.000892496 -0.000514307 3 6 0.001494237 -0.000223314 0.000750243 4 6 -0.000462386 0.000670644 -0.000219962 5 1 0.000161037 -0.000019899 0.000156071 6 1 -0.000176131 0.000133785 -0.000018389 7 6 0.000889376 -0.001095863 -0.000170354 8 1 0.000179598 -0.000140853 -0.000098856 9 1 0.000009178 -0.000213474 0.000308985 10 6 -0.000597351 0.000759754 -0.000274002 11 1 -0.000162789 0.000109477 -0.000223112 12 1 0.000224651 0.000206394 -0.000168806 13 1 -0.000146635 0.000024377 -0.000327212 14 1 0.000339546 0.000072325 -0.000021418 15 6 -0.004468249 -0.001862358 0.001248287 16 1 -0.000413120 -0.000392553 0.000373760 17 6 0.000327371 0.001280367 0.003448255 18 1 -0.000669385 0.000127089 -0.000150275 19 8 0.002411890 -0.001187274 -0.001522787 20 8 -0.001795504 0.000603822 -0.001834356 21 6 0.002455779 0.001155530 -0.001110808 22 1 0.000251410 0.000258801 0.000059332 23 1 0.000465726 -0.000264712 -0.000511749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468249 RMS 0.001048475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003820755 RMS 0.000558892 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00040 0.00237 0.00414 0.00501 Eigenvalues --- 0.01343 0.01459 0.01499 0.01622 0.02285 Eigenvalues --- 0.02372 0.02528 0.02890 0.03190 0.03493 Eigenvalues --- 0.03603 0.04078 0.04362 0.04638 0.05173 Eigenvalues --- 0.05182 0.05472 0.07043 0.07195 0.07495 Eigenvalues --- 0.07503 0.07952 0.08522 0.09093 0.09431 Eigenvalues --- 0.09627 0.10280 0.10657 0.10960 0.11804 Eigenvalues --- 0.11865 0.12611 0.14545 0.18517 0.18956 Eigenvalues --- 0.23051 0.25487 0.25742 0.25832 0.28628 Eigenvalues --- 0.29060 0.29881 0.30411 0.31505 0.31905 Eigenvalues --- 0.31952 0.32779 0.34000 0.35270 0.35273 Eigenvalues --- 0.35971 0.36064 0.37991 0.38792 0.39325 Eigenvalues --- 0.41504 0.41545 0.43830 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 -0.56769 -0.56368 0.17108 -0.16929 0.15754 D76 R18 D63 D1 D29 1 -0.15310 0.12128 0.11826 -0.11788 0.11504 RFO step: Lambda0=4.497542696D-07 Lambda=-5.87025248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02756968 RMS(Int)= 0.00057021 Iteration 2 RMS(Cart)= 0.00059893 RMS(Int)= 0.00027313 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60751 0.00081 0.00000 0.00641 0.00655 2.61405 R2 2.66891 -0.00034 0.00000 -0.00217 -0.00193 2.66698 R3 2.05434 0.00004 0.00000 -0.00017 -0.00017 2.05417 R4 2.85772 0.00076 0.00000 0.00528 0.00522 2.86293 R5 2.05781 0.00004 0.00000 0.00028 0.00028 2.05809 R6 4.44876 0.00056 0.00000 -0.09158 -0.09163 4.35713 R7 2.61678 0.00031 0.00000 -0.00420 -0.00410 2.61268 R8 2.86558 0.00010 0.00000 -0.00305 -0.00311 2.86247 R9 2.05780 0.00001 0.00000 -0.00030 -0.00030 2.05751 R10 4.23688 0.00051 0.00000 0.10299 0.10299 4.33986 R11 2.05380 0.00000 0.00000 0.00053 0.00053 2.05433 R12 2.07686 0.00000 0.00000 -0.00048 -0.00048 2.07638 R13 2.07671 -0.00002 0.00000 -0.00072 -0.00072 2.07599 R14 2.94475 -0.00109 0.00000 -0.00226 -0.00242 2.94233 R15 2.07385 0.00017 0.00000 0.00086 0.00086 2.07471 R16 2.07576 0.00008 0.00000 0.00093 0.00093 2.07668 R17 2.04548 -0.00019 0.00000 -0.00193 -0.00193 2.04355 R18 2.61032 0.00211 0.00000 0.00493 0.00497 2.61529 R19 2.65394 -0.00382 0.00000 -0.02204 -0.02203 2.63191 R20 2.04134 -0.00001 0.00000 0.00223 0.00223 2.04357 R21 2.62672 -0.00165 0.00000 0.00536 0.00541 2.63213 R22 2.67853 0.00011 0.00000 0.00726 0.00715 2.68568 R23 2.69102 -0.00140 0.00000 -0.00804 -0.00812 2.68290 R24 2.08810 -0.00023 0.00000 -0.00085 -0.00085 2.08725 R25 2.06788 -0.00061 0.00000 -0.00152 -0.00152 2.06635 A1 2.07612 -0.00014 0.00000 -0.00579 -0.00587 2.07026 A2 2.09122 0.00012 0.00000 0.00317 0.00319 2.09441 A3 2.08926 0.00003 0.00000 0.00089 0.00093 2.09019 A4 2.12630 -0.00031 0.00000 -0.01094 -0.01171 2.11460 A5 2.07585 0.00023 0.00000 -0.00002 -0.00028 2.07558 A6 1.66692 0.00004 0.00000 0.02446 0.02462 1.69154 A7 2.02617 0.00000 0.00000 -0.00483 -0.00501 2.02117 A8 1.61087 0.00015 0.00000 0.01971 0.01979 1.63065 A9 1.74588 0.00003 0.00000 -0.00033 -0.00028 1.74560 A10 2.08351 -0.00006 0.00000 0.01437 0.01358 2.09708 A11 2.07314 0.00021 0.00000 0.00509 0.00492 2.07806 A12 1.72333 0.00006 0.00000 -0.02152 -0.02136 1.70197 A13 2.02589 -0.00009 0.00000 0.00155 0.00133 2.02722 A14 1.68102 0.00015 0.00000 -0.02351 -0.02333 1.65768 A15 1.72847 -0.00036 0.00000 0.00068 0.00071 1.72918 A16 2.06072 0.00017 0.00000 0.00716 0.00704 2.06776 A17 2.09258 -0.00017 0.00000 -0.00250 -0.00245 2.09013 A18 2.10149 0.00005 0.00000 -0.00269 -0.00265 2.09884 A19 1.91873 0.00005 0.00000 0.00015 0.00037 1.91910 A20 1.89786 0.00001 0.00000 -0.00596 -0.00576 1.89209 A21 1.96416 0.00013 0.00000 0.00403 0.00336 1.96752 A22 1.83232 0.00009 0.00000 0.00424 0.00414 1.83645 A23 1.93988 -0.00014 0.00000 -0.00286 -0.00272 1.93715 A24 1.90575 -0.00015 0.00000 0.00028 0.00056 1.90631 A25 1.96681 0.00028 0.00000 0.00348 0.00278 1.96958 A26 1.92926 0.00002 0.00000 -0.00194 -0.00171 1.92755 A27 1.87649 0.00005 0.00000 0.00373 0.00393 1.88042 A28 1.93512 -0.00011 0.00000 0.00067 0.00084 1.93596 A29 1.90715 -0.00034 0.00000 -0.00331 -0.00308 1.90407 A30 1.84383 0.00008 0.00000 -0.00300 -0.00311 1.84072 A31 1.58739 -0.00006 0.00000 -0.03345 -0.03310 1.55429 A32 1.89402 -0.00042 0.00000 -0.02459 -0.02483 1.86919 A33 1.76108 0.00023 0.00000 0.00900 0.00922 1.77030 A34 2.20562 0.00016 0.00000 0.01615 0.01517 2.22079 A35 2.02912 -0.00074 0.00000 0.00400 0.00362 2.03274 A36 1.89323 0.00069 0.00000 0.01038 0.01018 1.90341 A37 1.84206 -0.00010 0.00000 0.02511 0.02484 1.86689 A38 1.50716 0.00010 0.00000 0.03154 0.03214 1.53930 A39 1.77879 0.00079 0.00000 0.01638 0.01660 1.79538 A40 2.24123 -0.00014 0.00000 -0.01826 -0.01944 2.22179 A41 1.90341 0.00023 0.00000 -0.00338 -0.00429 1.89913 A42 2.04760 -0.00045 0.00000 -0.01257 -0.01377 2.03384 A43 1.85114 -0.00148 0.00000 -0.00556 -0.00578 1.84536 A44 1.84587 -0.00168 0.00000 0.00165 0.00146 1.84733 A45 1.86496 0.00227 0.00000 0.00776 0.00752 1.87248 A46 1.92019 -0.00039 0.00000 -0.00189 -0.00187 1.91832 A47 1.92066 -0.00086 0.00000 -0.00974 -0.00966 1.91100 A48 1.91987 -0.00063 0.00000 -0.00233 -0.00234 1.91753 A49 1.90679 -0.00059 0.00000 0.00592 0.00606 1.91285 A50 1.93025 0.00025 0.00000 0.00052 0.00050 1.93075 D1 -0.53982 -0.00007 0.00000 -0.03215 -0.03192 -0.57173 D2 2.96525 0.00019 0.00000 0.01921 0.01936 2.98462 D3 1.13840 0.00008 0.00000 0.00501 0.00494 1.14334 D4 2.84807 -0.00014 0.00000 -0.02438 -0.02421 2.82386 D5 0.06996 0.00012 0.00000 0.02698 0.02706 0.09702 D6 -1.75690 0.00001 0.00000 0.01278 0.01264 -1.74425 D7 0.00253 0.00020 0.00000 0.01705 0.01706 0.01959 D8 -2.88641 -0.00003 0.00000 0.00885 0.00879 -2.87762 D9 2.89811 0.00029 0.00000 0.00962 0.00971 2.90781 D10 0.00917 0.00006 0.00000 0.00142 0.00144 0.01060 D11 2.59422 0.00006 0.00000 0.06340 0.06324 2.65746 D12 -1.69191 0.00021 0.00000 0.06524 0.06518 -1.62673 D13 0.42178 0.00012 0.00000 0.06409 0.06407 0.48586 D14 -0.90115 -0.00014 0.00000 0.01441 0.01446 -0.88669 D15 1.09591 0.00000 0.00000 0.01625 0.01640 1.11230 D16 -3.07359 -0.00009 0.00000 0.01510 0.01529 -3.05830 D17 0.88505 -0.00003 0.00000 0.02338 0.02343 0.90848 D18 2.88210 0.00011 0.00000 0.02521 0.02537 2.90748 D19 -1.28739 0.00002 0.00000 0.02407 0.02427 -1.26312 D20 -1.05464 -0.00001 0.00000 0.02582 0.02606 -1.02857 D21 2.97813 0.00011 0.00000 0.03171 0.03151 3.00964 D22 0.93321 0.00052 0.00000 0.03752 0.03751 0.97072 D23 1.07962 -0.00031 0.00000 0.02017 0.02049 1.10010 D24 -1.17080 -0.00018 0.00000 0.02606 0.02593 -1.14487 D25 3.06747 0.00023 0.00000 0.03186 0.03194 3.09940 D26 3.12175 -0.00027 0.00000 0.01949 0.01974 3.14149 D27 0.87133 -0.00015 0.00000 0.02538 0.02518 0.89652 D28 -1.17358 0.00027 0.00000 0.03118 0.03118 -1.14240 D29 0.61805 -0.00027 0.00000 -0.03153 -0.03175 0.58630 D30 -2.77753 -0.00007 0.00000 -0.02324 -0.02340 -2.80093 D31 -3.00840 -0.00015 0.00000 0.01614 0.01610 -2.99230 D32 -0.12080 0.00005 0.00000 0.02442 0.02445 -0.09635 D33 -1.16867 -0.00047 0.00000 0.00535 0.00535 -1.16332 D34 1.71893 -0.00027 0.00000 0.01363 0.01370 1.73263 D35 -0.67655 0.00019 0.00000 0.06468 0.06472 -0.61183 D36 -2.85271 0.00011 0.00000 0.06270 0.06285 -2.78986 D37 1.42602 -0.00003 0.00000 0.06519 0.06525 1.49127 D38 2.93718 0.00000 0.00000 0.01744 0.01737 2.95455 D39 0.76102 -0.00009 0.00000 0.01546 0.01550 0.77652 D40 -1.24343 -0.00022 0.00000 0.01795 0.01789 -1.22554 D41 1.13427 0.00035 0.00000 0.02876 0.02855 1.16282 D42 -1.04189 0.00026 0.00000 0.02677 0.02668 -1.01521 D43 -3.04634 0.00012 0.00000 0.02926 0.02907 -3.01727 D44 -3.08956 0.00012 0.00000 0.02158 0.02192 -3.06764 D45 0.93991 0.00010 0.00000 0.02602 0.02565 0.96556 D46 -1.04769 -0.00063 0.00000 0.01922 0.01922 -1.02847 D47 1.08025 0.00013 0.00000 0.01726 0.01755 1.09780 D48 -1.17347 0.00010 0.00000 0.02170 0.02128 -1.15219 D49 3.12211 -0.00062 0.00000 0.01490 0.01485 3.13696 D50 -0.97461 0.00026 0.00000 0.02111 0.02144 -0.95317 D51 3.05486 0.00023 0.00000 0.02555 0.02517 3.08002 D52 1.06726 -0.00049 0.00000 0.01875 0.01874 1.08599 D53 0.15927 -0.00016 0.00000 -0.07537 -0.07539 0.08388 D54 2.33222 0.00000 0.00000 -0.07480 -0.07490 2.25731 D55 -1.92562 -0.00016 0.00000 -0.08003 -0.08002 -2.00564 D56 -2.00148 -0.00021 0.00000 -0.07639 -0.07630 -2.07779 D57 0.17146 -0.00006 0.00000 -0.07582 -0.07582 0.09565 D58 2.19682 -0.00022 0.00000 -0.08105 -0.08093 2.11589 D59 2.26844 -0.00016 0.00000 -0.08008 -0.08010 2.18834 D60 -1.84180 0.00000 0.00000 -0.07951 -0.07961 -1.92141 D61 0.18356 -0.00017 0.00000 -0.08474 -0.08473 0.09883 D62 0.06711 -0.00001 0.00000 -0.03030 -0.03022 0.03689 D63 1.77463 -0.00001 0.00000 0.02573 0.02524 1.79987 D64 -1.83241 -0.00096 0.00000 -0.05905 -0.05896 -1.89137 D65 -1.77546 0.00034 0.00000 0.02734 0.02781 -1.74765 D66 -0.06794 0.00034 0.00000 0.08337 0.08327 0.01533 D67 2.60820 -0.00061 0.00000 -0.00141 -0.00093 2.60727 D68 1.96597 0.00038 0.00000 -0.02655 -0.02662 1.93935 D69 -2.60969 0.00038 0.00000 0.02948 0.02884 -2.58085 D70 0.06645 -0.00058 0.00000 -0.05529 -0.05536 0.01109 D71 2.13893 0.00018 0.00000 0.01181 0.01162 2.15055 D72 -2.45934 0.00004 0.00000 -0.02075 -0.02055 -2.47989 D73 0.15073 0.00030 0.00000 0.03141 0.03146 0.18219 D74 -2.19679 0.00036 0.00000 0.02093 0.02099 -2.17580 D75 -0.25490 0.00069 0.00000 0.05519 0.05489 -0.20001 D76 2.47973 -0.00008 0.00000 -0.02100 -0.02116 2.45856 D77 -0.30557 -0.00039 0.00000 0.00102 0.00117 -0.30440 D78 1.77816 -0.00002 0.00000 0.00175 0.00176 1.77992 D79 -2.37390 -0.00053 0.00000 -0.00526 -0.00514 -2.37903 D80 0.34525 -0.00006 0.00000 -0.03373 -0.03382 0.31143 D81 -1.73869 -0.00059 0.00000 -0.03474 -0.03471 -1.77339 D82 2.42260 -0.00012 0.00000 -0.03771 -0.03773 2.38487 Item Value Threshold Converged? Maximum Force 0.003821 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.124313 0.001800 NO RMS Displacement 0.027581 0.001200 NO Predicted change in Energy=-3.392241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141548 0.081584 0.077950 2 6 0 0.185418 0.741280 -1.093120 3 6 0 0.149586 -1.991580 -1.097235 4 6 0 -0.172032 -1.329384 0.073047 5 1 0 -0.593620 0.628167 0.901658 6 1 0 -0.656148 -1.861417 0.888133 7 6 0 1.162153 0.141816 -2.084007 8 1 0 0.936717 0.501786 -3.097370 9 1 0 2.165924 0.526715 -1.857854 10 6 0 1.187330 -1.414303 -2.037618 11 1 0 1.071341 -1.838455 -3.043601 12 1 0 2.175495 -1.747699 -1.691166 13 1 0 -0.005239 -3.067713 -1.155726 14 1 0 0.067691 1.823028 -1.138764 15 6 0 -1.653024 -1.298227 -2.339825 16 1 0 -1.315818 -1.931185 -3.149199 17 6 0 -1.662144 0.085295 -2.306554 18 1 0 -1.346021 0.761710 -3.088846 19 8 0 -2.714987 -1.778456 -1.577355 20 8 0 -2.723057 0.508416 -1.509373 21 6 0 -3.518222 -0.644810 -1.278245 22 1 0 -4.404761 -0.627609 -1.936823 23 1 0 -3.819485 -0.678060 -0.227625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383297 0.000000 3 C 2.400797 2.733098 0.000000 4 C 1.411306 2.403199 1.382570 0.000000 5 H 1.087022 2.144490 3.378018 2.167104 0.000000 6 H 2.167132 3.377518 2.146586 1.087103 2.490406 7 C 2.525336 1.515000 2.559373 2.932125 3.497638 8 H 3.379628 2.153794 3.291959 3.825448 4.283706 9 H 3.044652 2.133837 3.314510 3.555210 3.903881 10 C 2.911910 2.557820 1.514755 2.511967 3.997851 11 H 3.860276 3.353248 2.159033 3.393910 4.941801 12 H 3.441618 3.242388 2.125216 2.966196 4.476100 13 H 3.385056 3.814275 1.088785 2.135296 4.270661 14 H 2.134666 1.089092 3.815713 3.385802 2.455269 15 C 3.167661 3.015582 2.296557 2.831300 3.916701 16 H 3.980532 3.690967 2.522224 3.471783 4.845750 17 C 2.828088 2.305694 3.009689 3.143923 3.424774 18 H 3.455708 2.515680 3.712676 3.968437 4.063012 19 O 3.580834 3.872455 2.912339 3.064656 4.054323 20 O 3.060387 2.947324 3.830394 3.519843 3.218993 21 C 3.710639 3.958847 3.911441 3.673094 3.863385 22 H 4.768360 4.863686 4.827774 4.737939 4.915155 23 H 3.767978 4.336227 4.270255 3.717330 3.658923 6 7 8 9 10 6 H 0.000000 7 C 4.019051 0.000000 8 H 4.899610 1.098775 0.000000 9 H 4.605183 1.098567 1.745845 0.000000 10 C 3.486881 1.557014 2.203924 2.181173 0.000000 11 H 4.294564 2.202395 2.344727 2.863240 1.097890 12 H 3.831960 2.179783 2.927825 2.280534 1.098932 13 H 2.460933 3.539150 4.171161 4.257563 2.221197 14 H 4.267011 2.217612 2.517345 2.569066 3.541446 15 C 3.425004 3.172442 3.243560 4.259939 2.858743 16 H 4.091464 3.401809 3.316014 4.453243 2.787208 17 C 3.873982 2.833615 2.748260 3.879470 3.231195 18 H 4.813842 2.772166 2.297504 3.728850 3.501139 19 O 3.213149 4.356186 4.565621 5.405164 3.946204 20 O 3.954270 3.944548 3.989452 4.901419 4.389421 21 C 3.790091 4.813932 4.946755 5.832490 4.828145 22 H 4.853324 5.621762 5.581559 6.671777 5.648055 23 H 3.556958 5.379133 5.678815 6.319356 5.374600 11 12 13 14 15 11 H 0.000000 12 H 1.748277 0.000000 13 H 2.496832 2.604752 0.000000 14 H 4.247609 4.183070 4.891314 0.000000 15 C 2.865190 3.909008 2.692279 3.761070 0.000000 16 H 2.391292 3.787980 2.642583 4.477730 1.081401 17 C 3.422863 4.297213 3.743153 2.715839 1.383952 18 H 3.550570 4.544416 4.494344 2.632071 2.213284 19 O 4.060759 4.891903 3.030296 4.572346 1.392748 20 O 4.717957 5.396195 4.505585 3.107062 2.258004 21 C 5.060174 5.814231 4.269253 4.355279 2.243406 22 H 5.716538 6.679426 5.091171 5.161914 2.860804 23 H 5.761634 6.263056 4.595681 4.711237 3.088616 16 17 18 19 20 16 H 0.000000 17 C 2.212732 0.000000 18 H 2.693740 1.081412 0.000000 19 O 2.109904 2.261366 3.257471 0.000000 20 O 3.258988 1.392863 2.110716 2.287896 0.000000 21 C 3.163196 2.243992 3.158328 1.421198 1.419732 22 H 3.565212 2.857776 3.551515 2.075814 2.073980 23 H 4.046512 3.091728 4.046919 2.062173 2.062222 21 22 23 21 C 0.000000 22 H 1.104524 0.000000 23 H 1.093466 1.807333 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 0.828409 0.733109 1.454743 2 6 0 1.125369 1.369825 0.263140 3 6 0 1.079966 -1.362484 0.310612 4 6 0 0.792912 -0.677578 1.476804 5 1 0 0.401030 1.296559 2.280267 6 1 0 0.329525 -1.192584 2.314559 7 6 0 2.072434 0.748340 -0.742867 8 1 0 1.820498 1.090482 -1.756165 9 1 0 3.083367 1.133348 -0.551467 10 6 0 2.093482 -0.806748 -0.668379 11 1 0 1.948436 -1.248889 -1.662781 12 1 0 3.089630 -1.137631 -0.343019 13 1 0 0.919864 -2.438887 0.276321 14 1 0 1.010183 2.451008 0.200717 15 6 0 -0.753682 -0.684974 -0.894748 16 1 0 -0.441030 -1.334063 -1.701197 17 6 0 -0.757088 0.698951 -0.886862 18 1 0 -0.460230 1.359585 -1.689913 19 8 0 -1.795959 -1.146859 -0.094705 20 8 0 -1.794232 1.140891 -0.068884 21 6 0 -2.586741 -0.004716 0.205258 22 1 0 -3.490970 0.003878 -0.428988 23 1 0 -2.859145 -0.017416 1.264173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543952 0.9999592 0.9281772 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 649.2895945012 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.016450 -0.002065 -0.006463 Ang= -2.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490524793 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000154639 0.000259664 -0.000468465 2 6 0.000109490 -0.000176022 0.000326352 3 6 0.000028512 0.000023660 -0.000161639 4 6 -0.000036428 -0.000082183 0.000216220 5 1 0.000034628 0.000031814 0.000029473 6 1 0.000040659 -0.000003053 -0.000005596 7 6 -0.000219096 0.000070173 0.000029708 8 1 0.000183063 0.000066942 0.000008142 9 1 0.000000537 -0.000024911 0.000171218 10 6 0.000188501 -0.000062857 0.000134415 11 1 -0.000176359 0.000013288 0.000015590 12 1 0.000002627 -0.000080865 -0.000188827 13 1 0.000110876 -0.000017885 0.000025543 14 1 -0.000189316 -0.000054905 -0.000089703 15 6 0.000813357 0.000459968 0.000153172 16 1 -0.000123021 0.000037384 -0.000076480 17 6 -0.000704637 -0.000499304 -0.000183302 18 1 0.000109265 0.000018897 0.000094753 19 8 -0.000750826 0.000333229 -0.000022986 20 8 0.000501109 0.000276190 -0.000098472 21 6 0.000001883 -0.000590118 0.000066542 22 1 -0.000028173 -0.000142977 0.000008425 23 1 -0.000051292 0.000143869 0.000015916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813357 RMS 0.000240478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452467 RMS 0.000094228 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00020 0.00322 0.00467 0.00502 Eigenvalues --- 0.01344 0.01461 0.01499 0.01623 0.02286 Eigenvalues --- 0.02380 0.02528 0.02891 0.03190 0.03517 Eigenvalues --- 0.03614 0.04079 0.04362 0.04643 0.05178 Eigenvalues --- 0.05189 0.05479 0.07047 0.07199 0.07497 Eigenvalues --- 0.07504 0.07953 0.08524 0.09106 0.09469 Eigenvalues --- 0.09629 0.10284 0.10657 0.10966 0.11807 Eigenvalues --- 0.11867 0.12631 0.14561 0.18580 0.18974 Eigenvalues --- 0.23099 0.25501 0.25777 0.25874 0.28653 Eigenvalues --- 0.29161 0.29884 0.30414 0.31509 0.31908 Eigenvalues --- 0.31986 0.32779 0.34004 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38026 0.38793 0.39345 Eigenvalues --- 0.41534 0.41571 0.43844 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 -0.57036 -0.56111 -0.17110 0.16867 0.15676 D76 R18 D29 D1 D65 1 -0.15372 0.12137 0.11694 -0.11624 -0.11402 RFO step: Lambda0=5.923343937D-07 Lambda=-2.49132379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05891555 RMS(Int)= 0.00219235 Iteration 2 RMS(Cart)= 0.00272227 RMS(Int)= 0.00057313 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00057312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61405 -0.00042 0.00000 -0.00391 -0.00395 2.61010 R2 2.66698 0.00010 0.00000 0.00066 0.00061 2.66759 R3 2.05417 0.00002 0.00000 0.00044 0.00044 2.05461 R4 2.86293 -0.00012 0.00000 -0.00241 -0.00235 2.86058 R5 2.05809 -0.00003 0.00000 -0.00078 -0.00078 2.05730 R6 4.35713 0.00012 0.00000 0.00585 0.00579 4.36292 R7 2.61268 0.00009 0.00000 0.00266 0.00266 2.61534 R8 2.86247 -0.00007 0.00000 0.00015 0.00025 2.86273 R9 2.05751 0.00000 0.00000 0.00059 0.00059 2.05809 R10 4.33986 0.00013 0.00000 -0.00774 -0.00777 4.33209 R11 2.05433 -0.00002 0.00000 -0.00027 -0.00027 2.05405 R12 2.07638 -0.00002 0.00000 -0.00165 -0.00165 2.07474 R13 2.07599 0.00003 0.00000 0.00085 0.00085 2.07684 R14 2.94233 0.00003 0.00000 0.00233 0.00254 2.94487 R15 2.07471 0.00000 0.00000 0.00151 0.00151 2.07622 R16 2.07668 -0.00003 0.00000 -0.00111 -0.00111 2.07557 R17 2.04355 0.00000 0.00000 0.00046 0.00046 2.04401 R18 2.61529 -0.00037 0.00000 -0.00279 -0.00324 2.61205 R19 2.63191 0.00045 0.00000 0.00523 0.00516 2.63707 R20 2.04357 -0.00002 0.00000 -0.00053 -0.00053 2.04304 R21 2.63213 -0.00019 0.00000 -0.00418 -0.00430 2.62783 R22 2.68568 -0.00041 0.00000 -0.00675 -0.00650 2.67917 R23 2.68290 0.00033 0.00000 0.00697 0.00719 2.69010 R24 2.08725 0.00002 0.00000 -0.00001 -0.00001 2.08724 R25 2.06635 0.00002 0.00000 0.00066 0.00066 2.06701 A1 2.07026 0.00008 0.00000 -0.00049 -0.00125 2.06901 A2 2.09441 -0.00005 0.00000 0.00360 0.00394 2.09835 A3 2.09019 -0.00003 0.00000 -0.00048 -0.00010 2.09009 A4 2.11460 0.00001 0.00000 -0.01416 -0.01520 2.09940 A5 2.07558 0.00000 0.00000 0.00355 0.00359 2.07916 A6 1.69154 0.00005 0.00000 0.00872 0.00923 1.70077 A7 2.02117 0.00000 0.00000 0.00525 0.00620 2.02736 A8 1.63065 0.00001 0.00000 0.02229 0.02166 1.65231 A9 1.74560 -0.00007 0.00000 -0.01855 -0.01837 1.72723 A10 2.09708 0.00000 0.00000 0.01485 0.01396 2.11104 A11 2.07806 0.00002 0.00000 -0.00272 -0.00274 2.07532 A12 1.70197 -0.00002 0.00000 -0.00047 0.00005 1.70202 A13 2.02722 -0.00004 0.00000 -0.00802 -0.00712 2.02010 A14 1.65768 0.00001 0.00000 -0.02193 -0.02264 1.63505 A15 1.72918 0.00005 0.00000 0.01292 0.01308 1.74225 A16 2.06776 -0.00011 0.00000 0.00066 -0.00004 2.06772 A17 2.09013 0.00006 0.00000 0.00069 0.00103 2.09116 A18 2.09884 0.00005 0.00000 -0.00348 -0.00316 2.09567 A19 1.91910 -0.00001 0.00000 0.00689 0.00797 1.92707 A20 1.89209 -0.00004 0.00000 -0.01240 -0.01144 1.88065 A21 1.96752 0.00006 0.00000 0.00530 0.00199 1.96951 A22 1.83645 0.00000 0.00000 0.00295 0.00247 1.83892 A23 1.93715 -0.00002 0.00000 -0.00097 -0.00008 1.93708 A24 1.90631 0.00001 0.00000 -0.00238 -0.00135 1.90496 A25 1.96958 -0.00009 0.00000 0.00027 -0.00294 1.96664 A26 1.92755 -0.00001 0.00000 -0.01023 -0.00920 1.91835 A27 1.88042 0.00003 0.00000 0.01020 0.01115 1.89157 A28 1.93596 0.00003 0.00000 0.00064 0.00147 1.93743 A29 1.90407 0.00006 0.00000 0.00322 0.00422 1.90830 A30 1.84072 -0.00003 0.00000 -0.00385 -0.00431 1.83642 A31 1.55429 -0.00003 0.00000 -0.00699 -0.00651 1.54778 A32 1.86919 0.00007 0.00000 0.00620 0.00516 1.87435 A33 1.77030 0.00014 0.00000 0.03088 0.03142 1.80172 A34 2.22079 -0.00001 0.00000 -0.00437 -0.00478 2.21600 A35 2.03274 0.00002 0.00000 -0.00357 -0.00364 2.02910 A36 1.90341 -0.00010 0.00000 -0.00627 -0.00616 1.89725 A37 1.86689 -0.00003 0.00000 -0.00366 -0.00463 1.86226 A38 1.53930 -0.00004 0.00000 0.00356 0.00399 1.54330 A39 1.79538 -0.00003 0.00000 -0.01925 -0.01869 1.77669 A40 2.22179 0.00001 0.00000 0.00204 0.00165 2.22345 A41 1.89913 0.00011 0.00000 0.00763 0.00790 1.90702 A42 2.03384 -0.00007 0.00000 -0.00064 -0.00066 2.03317 A43 1.84536 0.00010 0.00000 0.00644 0.00615 1.85151 A44 1.84733 0.00004 0.00000 -0.00068 -0.00109 1.84624 A45 1.87248 -0.00013 0.00000 0.00044 0.00044 1.87292 A46 1.91832 -0.00009 0.00000 -0.00155 -0.00147 1.91685 A47 1.91100 0.00017 0.00000 0.00671 0.00663 1.91762 A48 1.91753 0.00012 0.00000 0.00125 0.00132 1.91884 A49 1.91285 -0.00004 0.00000 -0.00451 -0.00458 1.90828 A50 1.93075 -0.00004 0.00000 -0.00224 -0.00224 1.92850 D1 -0.57173 -0.00004 0.00000 -0.01327 -0.01266 -0.58439 D2 2.98462 -0.00004 0.00000 0.00016 0.00034 2.98496 D3 1.14334 0.00001 0.00000 0.01569 0.01535 1.15869 D4 2.82386 -0.00004 0.00000 -0.02480 -0.02428 2.79958 D5 0.09702 -0.00005 0.00000 -0.01137 -0.01128 0.08574 D6 -1.74425 0.00000 0.00000 0.00417 0.00373 -1.74053 D7 0.01959 -0.00002 0.00000 -0.04082 -0.04078 -0.02119 D8 -2.87762 0.00001 0.00000 -0.03064 -0.03069 -2.90831 D9 2.90781 -0.00002 0.00000 -0.02871 -0.02862 2.87920 D10 0.01060 0.00001 0.00000 -0.01853 -0.01852 -0.00792 D11 2.65746 0.00009 0.00000 0.12051 0.12012 2.77759 D12 -1.62673 0.00006 0.00000 0.12085 0.12093 -1.50580 D13 0.48586 0.00008 0.00000 0.11270 0.11267 0.59852 D14 -0.88669 0.00009 0.00000 0.10728 0.10710 -0.77959 D15 1.11230 0.00007 0.00000 0.10762 0.10791 1.22021 D16 -3.05830 0.00009 0.00000 0.09947 0.09964 -2.95865 D17 0.90848 0.00002 0.00000 0.09868 0.09868 1.00716 D18 2.90748 0.00000 0.00000 0.09902 0.09949 3.00696 D19 -1.26312 0.00002 0.00000 0.09087 0.09122 -1.17190 D20 -1.02857 -0.00002 0.00000 0.05385 0.05347 -0.97510 D21 3.00964 0.00000 0.00000 0.05112 0.05121 3.06085 D22 0.97072 0.00008 0.00000 0.05247 0.05242 1.02314 D23 1.10010 0.00000 0.00000 0.04473 0.04360 1.14370 D24 -1.14487 0.00001 0.00000 0.04200 0.04133 -1.10354 D25 3.09940 0.00009 0.00000 0.04335 0.04254 -3.14124 D26 3.14149 -0.00001 0.00000 0.05230 0.05178 -3.08991 D27 0.89652 0.00000 0.00000 0.04957 0.04952 0.94603 D28 -1.14240 0.00008 0.00000 0.05092 0.05073 -1.09167 D29 0.58630 0.00007 0.00000 -0.00198 -0.00256 0.58374 D30 -2.80093 0.00004 0.00000 -0.01161 -0.01207 -2.81300 D31 -2.99230 0.00002 0.00000 0.00649 0.00630 -2.98600 D32 -0.09635 -0.00001 0.00000 -0.00314 -0.00321 -0.09956 D33 -1.16332 0.00007 0.00000 0.02066 0.02096 -1.14236 D34 1.73263 0.00004 0.00000 0.01103 0.01145 1.74408 D35 -0.61183 -0.00001 0.00000 0.10341 0.10333 -0.50850 D36 -2.78986 0.00003 0.00000 0.11026 0.11059 -2.67926 D37 1.49127 0.00004 0.00000 0.11451 0.11439 1.60566 D38 2.95455 0.00003 0.00000 0.09411 0.09389 3.04843 D39 0.77652 0.00006 0.00000 0.10096 0.10115 0.87767 D40 -1.22554 0.00008 0.00000 0.10521 0.10495 -1.12059 D41 1.16282 -0.00002 0.00000 0.09256 0.09215 1.25497 D42 -1.01521 0.00001 0.00000 0.09941 0.09942 -0.91580 D43 -3.01727 0.00003 0.00000 0.10366 0.10321 -2.91406 D44 -3.06764 -0.00002 0.00000 0.04466 0.04450 -3.02314 D45 0.96556 -0.00001 0.00000 0.05060 0.05095 1.01651 D46 -1.02847 0.00001 0.00000 0.04207 0.04200 -0.98647 D47 1.09780 -0.00002 0.00000 0.03408 0.03478 1.13258 D48 -1.15219 -0.00002 0.00000 0.04002 0.04123 -1.11096 D49 3.13696 0.00001 0.00000 0.03149 0.03228 -3.11394 D50 -0.95317 0.00001 0.00000 0.04493 0.04499 -0.90818 D51 3.08002 0.00001 0.00000 0.05087 0.05144 3.13146 D52 1.08599 0.00004 0.00000 0.04234 0.04249 1.12848 D53 0.08388 -0.00003 0.00000 -0.14595 -0.14590 -0.06202 D54 2.25731 -0.00009 0.00000 -0.15877 -0.15910 2.09822 D55 -2.00564 -0.00007 0.00000 -0.16117 -0.16098 -2.16662 D56 -2.07779 -0.00005 0.00000 -0.15821 -0.15784 -2.23562 D57 0.09565 -0.00011 0.00000 -0.17103 -0.17103 -0.07539 D58 2.11589 -0.00008 0.00000 -0.17343 -0.17292 1.94296 D59 2.18834 -0.00004 0.00000 -0.15983 -0.15999 2.02835 D60 -1.92141 -0.00010 0.00000 -0.17265 -0.17319 -2.09460 D61 0.09883 -0.00008 0.00000 -0.17505 -0.17507 -0.07625 D62 0.03689 -0.00003 0.00000 -0.06142 -0.06142 -0.02454 D63 1.79987 -0.00011 0.00000 -0.05877 -0.05920 1.74067 D64 -1.89137 -0.00002 0.00000 -0.04100 -0.04128 -1.93265 D65 -1.74765 -0.00005 0.00000 -0.05516 -0.05473 -1.80239 D66 0.01533 -0.00013 0.00000 -0.05252 -0.05251 -0.03718 D67 2.60727 -0.00004 0.00000 -0.03474 -0.03459 2.57268 D68 1.93935 0.00012 0.00000 -0.02584 -0.02561 1.91374 D69 -2.58085 0.00004 0.00000 -0.02320 -0.02338 -2.60424 D70 0.01109 0.00013 0.00000 -0.00543 -0.00547 0.00562 D71 2.15055 0.00003 0.00000 0.01157 0.01089 2.16144 D72 -2.47989 0.00007 0.00000 0.01865 0.01869 -2.46120 D73 0.18219 -0.00008 0.00000 -0.00728 -0.00720 0.17499 D74 -2.17580 -0.00005 0.00000 0.02736 0.02806 -2.14774 D75 -0.20001 -0.00006 0.00000 0.01723 0.01714 -0.18286 D76 2.45856 0.00003 0.00000 0.03343 0.03331 2.49187 D77 -0.30440 0.00009 0.00000 0.01799 0.01783 -0.28656 D78 1.77992 0.00011 0.00000 0.01888 0.01885 1.79877 D79 -2.37903 0.00012 0.00000 0.01943 0.01940 -2.35964 D80 0.31143 -0.00001 0.00000 -0.02235 -0.02217 0.28926 D81 -1.77339 0.00011 0.00000 -0.02145 -0.02140 -1.79479 D82 2.38487 0.00010 0.00000 -0.01656 -0.01651 2.36835 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.283775 0.001800 NO RMS Displacement 0.058906 0.001200 NO Predicted change in Energy=-1.874166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163673 0.080320 0.075481 2 6 0 0.158235 0.741182 -1.093863 3 6 0 0.174286 -1.990317 -1.094593 4 6 0 -0.142988 -1.331149 0.080241 5 1 0 -0.638939 0.615740 0.893751 6 1 0 -0.595511 -1.875494 0.905099 7 6 0 1.186177 0.160091 -2.041028 8 1 0 1.059509 0.579421 -3.047759 9 1 0 2.177570 0.497532 -1.707687 10 6 0 1.162287 -1.397638 -2.078197 11 1 0 0.947264 -1.764174 -3.091374 12 1 0 2.162692 -1.782539 -1.838607 13 1 0 0.050650 -3.071349 -1.141627 14 1 0 0.004286 1.817240 -1.154030 15 6 0 -1.655211 -1.334141 -2.310187 16 1 0 -1.337826 -2.000686 -3.100715 17 6 0 -1.658015 0.047790 -2.339176 18 1 0 -1.315714 0.688395 -3.139987 19 8 0 -2.728647 -1.767579 -1.530940 20 8 0 -2.721614 0.520488 -1.578224 21 6 0 -3.521173 -0.619023 -1.280422 22 1 0 -4.415087 -0.631915 -1.929050 23 1 0 -3.813010 -0.591297 -0.226622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381206 0.000000 3 C 2.402254 2.731546 0.000000 4 C 1.411628 2.400794 1.383980 0.000000 5 H 1.087253 2.145188 3.377334 2.167520 0.000000 6 H 2.167938 3.378014 2.145819 1.086959 2.491638 7 C 2.511586 1.513754 2.558109 2.913804 3.485913 8 H 3.391151 2.157816 3.346944 3.857546 4.292033 9 H 2.972401 2.124584 3.252449 3.453367 3.835906 10 C 2.929310 2.559606 1.514889 2.523294 4.016289 11 H 3.829531 3.299912 2.153083 3.381612 4.905227 12 H 3.542026 3.307817 2.133187 3.033461 4.589843 13 H 3.385307 3.814348 1.089095 2.135124 4.267660 14 H 2.134666 1.088678 3.811813 3.384888 2.459826 15 C 3.149094 3.012473 2.292443 2.828599 3.885880 16 H 3.974599 3.712612 2.512193 3.463293 4.825959 17 C 2.839839 2.308758 3.010015 3.170230 3.436990 18 H 3.469321 2.522288 3.685001 3.977903 4.090763 19 O 3.546041 3.849546 2.943982 3.077663 3.990766 20 O 3.077589 2.928625 3.863195 3.581673 3.233770 21 C 3.687866 3.927213 3.946060 3.710884 3.815618 22 H 4.753940 4.847495 4.858386 4.772527 4.876898 23 H 3.722902 4.277662 4.313833 3.756409 3.575877 6 7 8 9 10 6 H 0.000000 7 C 3.999710 0.000000 8 H 4.938703 1.097903 0.000000 9 H 4.488638 1.099018 1.747157 0.000000 10 C 3.495462 1.558356 2.204400 2.181684 0.000000 11 H 4.285364 2.205245 2.346687 2.922936 1.098686 12 H 3.891561 2.183659 2.873659 2.283875 1.098346 13 H 2.456966 3.541264 4.240196 4.192985 2.216801 14 H 4.270369 2.220309 2.496377 2.602177 3.539843 15 C 3.428424 3.221593 3.402269 4.290482 2.827745 16 H 4.075936 3.487476 3.522353 4.532066 2.767629 17 C 3.918323 2.861981 2.858262 3.913152 3.179854 18 H 4.843030 2.783214 2.379510 3.780337 3.408727 19 O 3.239784 4.393399 4.707364 5.406748 3.946607 20 O 4.053139 3.951570 4.057080 4.900948 4.360489 21 C 3.861958 4.831634 5.053948 5.822792 4.814299 22 H 4.916101 5.658089 5.717521 6.692367 5.631667 23 H 3.644483 5.371082 5.750725 6.266270 5.369552 11 12 13 14 15 11 H 0.000000 12 H 1.745574 0.000000 13 H 2.512794 2.570513 0.000000 14 H 4.179597 4.252736 4.888824 0.000000 15 C 2.751010 3.872961 2.700627 3.744573 0.000000 16 H 2.297316 3.727483 2.629108 4.490813 1.081642 17 C 3.261363 4.265967 3.752690 2.701624 1.382237 18 H 3.337443 4.460764 4.471697 2.638317 2.212346 19 O 3.993405 4.901028 3.094491 4.523484 1.395478 20 O 4.579297 5.406309 4.558218 3.048285 2.261113 21 C 4.955586 5.828521 4.334868 4.287215 2.248026 22 H 5.602483 6.678270 5.149144 5.111739 2.873204 23 H 5.678261 6.302901 4.681427 4.607915 3.090171 16 17 18 19 20 16 H 0.000000 17 C 2.208781 0.000000 18 H 2.689458 1.081131 0.000000 19 O 2.110193 2.257224 3.258407 0.000000 20 O 3.254099 1.390587 2.108044 2.288566 0.000000 21 C 3.160611 2.244316 3.167233 1.417758 1.423539 22 H 3.565932 2.869085 3.579902 2.071788 2.078211 23 H 4.046397 3.084691 4.044971 2.064153 2.062532 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093816 1.806213 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 0.809987 0.697030 1.469526 2 6 0 1.096300 1.364876 0.294905 3 6 0 1.110359 -1.366575 0.276992 4 6 0 0.829795 -0.714452 1.465024 5 1 0 0.360464 1.227677 2.305267 6 1 0 0.402431 -1.263603 2.300053 7 6 0 2.094246 0.789058 -0.686924 8 1 0 1.937016 1.214618 -1.686708 9 1 0 3.095652 1.123923 -0.382140 10 6 0 2.068106 -0.768402 -0.732859 11 1 0 1.821801 -1.128606 -1.741173 12 1 0 3.075122 -1.155294 -0.526471 13 1 0 0.984560 -2.447233 0.227174 14 1 0 0.941348 2.441364 0.246072 15 6 0 -0.755141 -0.701990 -0.877794 16 1 0 -0.462667 -1.363845 -1.681757 17 6 0 -0.757842 0.680093 -0.898238 18 1 0 -0.439841 1.325414 -1.705258 19 8 0 -1.804446 -1.139627 -0.068602 20 8 0 -1.797226 1.148682 -0.102098 21 6 0 -2.588078 0.007792 0.213157 22 1 0 -3.501503 -0.000650 -0.407769 23 1 0 -2.847389 0.029213 1.275575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528331 0.9976481 0.9265706 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 648.9948072529 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008857 -0.001080 -0.001756 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490502873 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000333415 -0.000575800 0.001158375 2 6 -0.000182076 0.000572620 -0.000817258 3 6 0.000096105 -0.000125836 0.000514885 4 6 0.000017696 0.000120935 -0.000637002 5 1 -0.000064353 -0.000070106 -0.000068242 6 1 -0.000069867 -0.000003038 0.000024317 7 6 0.000535827 -0.000401707 -0.000145925 8 1 -0.000223564 -0.000115566 -0.000091455 9 1 0.000026744 -0.000106457 -0.000161927 10 6 -0.000476879 0.000444657 -0.000257453 11 1 0.000211965 0.000089446 -0.000081328 12 1 0.000105547 0.000172993 0.000299748 13 1 -0.000203494 0.000032832 -0.000037309 14 1 0.000285920 0.000117196 0.000163028 15 6 -0.002170897 -0.001091169 -0.000223625 16 1 0.000206942 -0.000118268 0.000197859 17 6 0.001706785 0.001153808 0.000273623 18 1 -0.000151576 -0.000032822 -0.000152684 19 8 0.002034414 -0.000938802 0.000130719 20 8 -0.001467991 -0.000837670 0.000153619 21 6 -0.000067657 0.001687679 -0.000203700 22 1 0.000046779 0.000408903 -0.000022791 23 1 0.000137045 -0.000383829 -0.000015478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170897 RMS 0.000620137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191787 RMS 0.000240858 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00037 0.00089 0.00327 0.00498 Eigenvalues --- 0.01345 0.01460 0.01499 0.01621 0.02285 Eigenvalues --- 0.02383 0.02529 0.02887 0.03189 0.03524 Eigenvalues --- 0.03618 0.04080 0.04362 0.04643 0.05176 Eigenvalues --- 0.05189 0.05480 0.07004 0.07200 0.07489 Eigenvalues --- 0.07504 0.07954 0.08524 0.09096 0.09480 Eigenvalues --- 0.09626 0.10283 0.10657 0.10968 0.11808 Eigenvalues --- 0.11868 0.12638 0.14565 0.18593 0.18977 Eigenvalues --- 0.23137 0.25504 0.25796 0.25883 0.28656 Eigenvalues --- 0.29223 0.29885 0.30415 0.31510 0.31906 Eigenvalues --- 0.31989 0.32774 0.34000 0.35271 0.35275 Eigenvalues --- 0.35973 0.36065 0.38045 0.38793 0.39356 Eigenvalues --- 0.41527 0.41585 0.43845 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56997 0.56089 0.17198 -0.16923 -0.15333 D76 R18 D29 D65 D1 1 0.14973 -0.12162 -0.11817 0.11582 0.11539 RFO step: Lambda0=1.199555043D-06 Lambda=-1.68111784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01953876 RMS(Int)= 0.00026221 Iteration 2 RMS(Cart)= 0.00032869 RMS(Int)= 0.00007472 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61010 0.00101 0.00000 0.00349 0.00346 2.61356 R2 2.66759 -0.00018 0.00000 -0.00029 -0.00033 2.66726 R3 2.05461 -0.00006 0.00000 -0.00041 -0.00041 2.05420 R4 2.86058 0.00038 0.00000 0.00194 0.00196 2.86254 R5 2.05730 0.00007 0.00000 0.00041 0.00041 2.05771 R6 4.36292 -0.00015 0.00000 -0.02259 -0.02259 4.34033 R7 2.61534 -0.00031 0.00000 -0.00262 -0.00263 2.61271 R8 2.86273 0.00025 0.00000 -0.00071 -0.00068 2.86205 R9 2.05809 -0.00001 0.00000 -0.00032 -0.00032 2.05778 R10 4.33209 -0.00020 0.00000 0.02170 0.02168 4.35377 R11 2.05405 0.00005 0.00000 0.00021 0.00021 2.05426 R12 2.07474 0.00006 0.00000 0.00062 0.00062 2.07536 R13 2.07684 -0.00006 0.00000 -0.00057 -0.00057 2.07627 R14 2.94487 -0.00037 0.00000 -0.00198 -0.00190 2.94297 R15 2.07622 0.00000 0.00000 -0.00052 -0.00052 2.07570 R16 2.07557 0.00010 0.00000 0.00076 0.00076 2.07633 R17 2.04401 -0.00001 0.00000 -0.00045 -0.00045 2.04356 R18 2.61205 0.00089 0.00000 0.00267 0.00267 2.61472 R19 2.63707 -0.00114 0.00000 -0.00593 -0.00594 2.63113 R20 2.04304 0.00005 0.00000 0.00065 0.00065 2.04369 R21 2.62783 0.00052 0.00000 0.00645 0.00647 2.63430 R22 2.67917 0.00119 0.00000 0.00660 0.00655 2.68573 R23 2.69010 -0.00095 0.00000 -0.00810 -0.00810 2.68200 R24 2.08724 -0.00003 0.00000 0.00048 0.00048 2.08772 R25 2.06701 -0.00006 0.00000 -0.00096 -0.00096 2.06605 A1 2.06901 -0.00021 0.00000 -0.00074 -0.00081 2.06820 A2 2.09835 0.00013 0.00000 -0.00095 -0.00093 2.09742 A3 2.09009 0.00008 0.00000 0.00032 0.00035 2.09044 A4 2.09940 -0.00008 0.00000 0.00401 0.00392 2.10331 A5 2.07916 0.00001 0.00000 -0.00183 -0.00184 2.07732 A6 1.70077 -0.00014 0.00000 -0.00042 -0.00035 1.70041 A7 2.02736 0.00006 0.00000 -0.00297 -0.00286 2.02450 A8 1.65231 0.00003 0.00000 -0.00413 -0.00420 1.64811 A9 1.72723 0.00013 0.00000 0.00660 0.00661 1.73384 A10 2.11104 -0.00005 0.00000 -0.00295 -0.00301 2.10802 A11 2.07532 -0.00004 0.00000 0.00161 0.00156 2.07688 A12 1.70202 0.00001 0.00000 -0.00647 -0.00640 1.69562 A13 2.02010 0.00012 0.00000 0.00332 0.00343 2.02353 A14 1.63505 0.00003 0.00000 0.00655 0.00644 1.64149 A15 1.74225 -0.00013 0.00000 -0.00478 -0.00476 1.73749 A16 2.06772 0.00027 0.00000 0.00200 0.00194 2.06967 A17 2.09116 -0.00013 0.00000 -0.00119 -0.00117 2.08999 A18 2.09567 -0.00012 0.00000 0.00040 0.00042 2.09609 A19 1.92707 0.00005 0.00000 -0.00348 -0.00339 1.92368 A20 1.88065 0.00012 0.00000 0.00401 0.00408 1.88474 A21 1.96951 -0.00011 0.00000 0.00014 -0.00013 1.96938 A22 1.83892 0.00003 0.00000 0.00026 0.00022 1.83914 A23 1.93708 0.00001 0.00000 -0.00068 -0.00061 1.93647 A24 1.90496 -0.00009 0.00000 -0.00004 0.00004 1.90500 A25 1.96664 0.00026 0.00000 0.00273 0.00246 1.96910 A26 1.91835 0.00005 0.00000 0.00387 0.00395 1.92230 A27 1.89157 -0.00008 0.00000 -0.00462 -0.00454 1.88703 A28 1.93743 -0.00013 0.00000 -0.00073 -0.00067 1.93676 A29 1.90830 -0.00021 0.00000 -0.00311 -0.00303 1.90527 A30 1.83642 0.00010 0.00000 0.00159 0.00156 1.83797 A31 1.54778 0.00004 0.00000 -0.00598 -0.00589 1.54189 A32 1.87435 -0.00018 0.00000 -0.00783 -0.00787 1.86647 A33 1.80172 -0.00030 0.00000 -0.01628 -0.01624 1.78548 A34 2.21600 0.00001 0.00000 0.00623 0.00604 2.22205 A35 2.02910 -0.00007 0.00000 0.00599 0.00585 2.03495 A36 1.89725 0.00028 0.00000 0.00420 0.00402 1.90127 A37 1.86226 0.00007 0.00000 0.00814 0.00807 1.87033 A38 1.54330 0.00007 0.00000 0.00551 0.00555 1.54885 A39 1.77669 0.00015 0.00000 0.00522 0.00535 1.78204 A40 2.22345 0.00001 0.00000 -0.00261 -0.00273 2.22071 A41 1.90702 -0.00031 0.00000 -0.00695 -0.00699 1.90003 A42 2.03317 0.00017 0.00000 0.00000 -0.00006 2.03311 A43 1.85151 -0.00026 0.00000 -0.00781 -0.00813 1.84338 A44 1.84624 -0.00002 0.00000 -0.00126 -0.00152 1.84471 A45 1.87292 0.00028 0.00000 -0.00178 -0.00204 1.87087 A46 1.91685 0.00028 0.00000 0.00193 0.00200 1.91885 A47 1.91762 -0.00043 0.00000 -0.00711 -0.00705 1.91058 A48 1.91884 -0.00033 0.00000 -0.00090 -0.00085 1.91800 A49 1.90828 0.00012 0.00000 0.00544 0.00550 1.91378 A50 1.92850 0.00009 0.00000 0.00230 0.00229 1.93080 D1 -0.58439 0.00008 0.00000 0.00042 0.00048 -0.58392 D2 2.98496 0.00008 0.00000 0.00323 0.00326 2.98821 D3 1.15869 0.00001 0.00000 -0.00378 -0.00380 1.15489 D4 2.79958 0.00008 0.00000 0.00668 0.00672 2.80630 D5 0.08574 0.00009 0.00000 0.00949 0.00950 0.09524 D6 -1.74053 0.00001 0.00000 0.00248 0.00245 -1.73808 D7 -0.02119 0.00002 0.00000 0.01731 0.01731 -0.00388 D8 -2.90831 -0.00004 0.00000 0.01202 0.01201 -2.89630 D9 2.87920 0.00003 0.00000 0.01089 0.01091 2.89010 D10 -0.00792 -0.00004 0.00000 0.00560 0.00561 -0.00231 D11 2.77759 -0.00016 0.00000 -0.03510 -0.03512 2.74247 D12 -1.50580 -0.00004 0.00000 -0.03438 -0.03437 -1.54016 D13 0.59852 -0.00014 0.00000 -0.03163 -0.03162 0.56690 D14 -0.77959 -0.00017 0.00000 -0.03763 -0.03764 -0.81723 D15 1.22021 -0.00005 0.00000 -0.03692 -0.03689 1.18332 D16 -2.95865 -0.00015 0.00000 -0.03416 -0.03415 -2.99280 D17 1.00716 0.00000 0.00000 -0.03289 -0.03290 0.97426 D18 3.00696 0.00013 0.00000 -0.03217 -0.03215 2.97482 D19 -1.17190 0.00003 0.00000 -0.02942 -0.02940 -1.20130 D20 -0.97510 0.00007 0.00000 -0.01179 -0.01183 -0.98693 D21 3.06085 0.00002 0.00000 -0.01268 -0.01269 3.04816 D22 1.02314 -0.00018 0.00000 -0.01428 -0.01429 1.00885 D23 1.14370 -0.00003 0.00000 -0.00860 -0.00873 1.13497 D24 -1.10354 -0.00008 0.00000 -0.00949 -0.00959 -1.11313 D25 -3.14124 -0.00028 0.00000 -0.01109 -0.01119 3.13075 D26 -3.08991 0.00006 0.00000 -0.01141 -0.01146 -3.10138 D27 0.94603 0.00001 0.00000 -0.01230 -0.01232 0.93371 D28 -1.09167 -0.00019 0.00000 -0.01390 -0.01393 -1.10560 D29 0.58374 -0.00015 0.00000 -0.00490 -0.00496 0.57878 D30 -2.81300 -0.00008 0.00000 0.00017 0.00012 -2.81288 D31 -2.98600 -0.00003 0.00000 0.00116 0.00115 -2.98485 D32 -0.09956 0.00004 0.00000 0.00623 0.00623 -0.09333 D33 -1.14236 -0.00018 0.00000 -0.00795 -0.00792 -1.15027 D34 1.74408 -0.00011 0.00000 -0.00288 -0.00284 1.74125 D35 -0.50850 0.00007 0.00000 -0.02635 -0.02636 -0.53486 D36 -2.67926 0.00002 0.00000 -0.03030 -0.03028 -2.70954 D37 1.60566 -0.00008 0.00000 -0.03170 -0.03172 1.57394 D38 3.04843 -0.00001 0.00000 -0.03189 -0.03191 3.01653 D39 0.87767 -0.00006 0.00000 -0.03584 -0.03583 0.84184 D40 -1.12059 -0.00016 0.00000 -0.03724 -0.03727 -1.15786 D41 1.25497 0.00010 0.00000 -0.03044 -0.03046 1.22451 D42 -0.91580 0.00005 0.00000 -0.03439 -0.03438 -0.95017 D43 -2.91406 -0.00005 0.00000 -0.03579 -0.03582 -2.94987 D44 -3.02314 0.00008 0.00000 -0.00748 -0.00750 -3.03064 D45 1.01651 0.00010 0.00000 -0.01014 -0.01007 1.00644 D46 -0.98647 -0.00001 0.00000 -0.00431 -0.00428 -0.99075 D47 1.13258 0.00012 0.00000 -0.00472 -0.00465 1.12792 D48 -1.11096 0.00013 0.00000 -0.00738 -0.00722 -1.11818 D49 -3.11394 0.00003 0.00000 -0.00155 -0.00143 -3.11538 D50 -0.90818 0.00001 0.00000 -0.00886 -0.00886 -0.91704 D51 3.13146 0.00003 0.00000 -0.01152 -0.01142 3.12004 D52 1.12848 -0.00008 0.00000 -0.00569 -0.00564 1.12284 D53 -0.06202 0.00000 0.00000 0.04097 0.04098 -0.02104 D54 2.09822 0.00015 0.00000 0.04752 0.04749 2.14571 D55 -2.16662 0.00007 0.00000 0.04719 0.04721 -2.11941 D56 -2.23562 0.00000 0.00000 0.04598 0.04601 -2.18961 D57 -0.07539 0.00016 0.00000 0.05253 0.05253 -0.02286 D58 1.94296 0.00007 0.00000 0.05220 0.05225 1.99521 D59 2.02835 0.00001 0.00000 0.04608 0.04607 2.07442 D60 -2.09460 0.00017 0.00000 0.05263 0.05259 -2.04201 D61 -0.07625 0.00008 0.00000 0.05230 0.05230 -0.02395 D62 -0.02454 0.00002 0.00000 0.01329 0.01329 -0.01125 D63 1.74067 0.00017 0.00000 0.02630 0.02623 1.76690 D64 -1.93265 -0.00004 0.00000 0.00649 0.00643 -1.92622 D65 -1.80239 0.00012 0.00000 0.02486 0.02493 -1.77746 D66 -0.03718 0.00027 0.00000 0.03787 0.03787 0.00069 D67 2.57268 0.00006 0.00000 0.01807 0.01807 2.59075 D68 1.91374 -0.00029 0.00000 -0.00733 -0.00734 1.90640 D69 -2.60424 -0.00014 0.00000 0.00568 0.00560 -2.59864 D70 0.00562 -0.00035 0.00000 -0.01413 -0.01420 -0.00858 D71 2.16144 -0.00001 0.00000 0.01982 0.01972 2.18116 D72 -2.46120 -0.00014 0.00000 0.00621 0.00612 -2.45509 D73 0.17499 0.00023 0.00000 0.03469 0.03463 0.20963 D74 -2.14774 0.00015 0.00000 -0.02254 -0.02250 -2.17025 D75 -0.18286 0.00018 0.00000 -0.01356 -0.01359 -0.19645 D76 2.49187 -0.00005 0.00000 -0.03153 -0.03160 2.46027 D77 -0.28656 -0.00022 0.00000 -0.04324 -0.04322 -0.32978 D78 1.79877 -0.00029 0.00000 -0.04429 -0.04432 1.75445 D79 -2.35964 -0.00028 0.00000 -0.04478 -0.04474 -2.40437 D80 0.28926 -0.00001 0.00000 0.03547 0.03548 0.32474 D81 -1.79479 -0.00032 0.00000 0.03471 0.03476 -1.76003 D82 2.36835 -0.00030 0.00000 0.02895 0.02891 2.39727 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.093624 0.001800 NO RMS Displacement 0.019552 0.001200 NO Predicted change in Energy=-8.873451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154787 0.077475 0.077347 2 6 0 0.163124 0.738935 -1.094913 3 6 0 0.174791 -1.993880 -1.093931 4 6 0 -0.146225 -1.333951 0.077814 5 1 0 -0.623324 0.614706 0.898022 6 1 0 -0.606448 -1.875863 0.900155 7 6 0 1.177063 0.154837 -2.056867 8 1 0 1.016805 0.555506 -3.066765 9 1 0 2.172736 0.509842 -1.757230 10 6 0 1.172069 -1.402463 -2.068337 11 1 0 0.986177 -1.787495 -3.080119 12 1 0 2.172190 -1.768363 -1.797927 13 1 0 0.041331 -3.073374 -1.145368 14 1 0 0.020347 1.817097 -1.148519 15 6 0 -1.661398 -1.323154 -2.313181 16 1 0 -1.337891 -1.984602 -3.105184 17 6 0 -1.656384 0.060461 -2.321443 18 1 0 -1.328330 0.708928 -3.122357 19 8 0 -2.719448 -1.766416 -1.524099 20 8 0 -2.719601 0.519668 -1.545574 21 6 0 -3.524161 -0.619845 -1.283896 22 1 0 -4.398923 -0.625367 -1.958645 23 1 0 -3.844164 -0.611780 -0.238498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383037 0.000000 3 C 2.402296 2.732841 0.000000 4 C 1.411451 2.401633 1.382586 0.000000 5 H 1.087038 2.146094 3.377808 2.167401 0.000000 6 H 2.167150 3.377826 2.144910 1.087069 2.490627 7 C 2.516879 1.514793 2.559058 2.919664 3.490593 8 H 3.389186 2.156530 3.331731 3.848514 4.291045 9 H 2.994992 2.128306 3.271142 3.484901 3.857371 10 C 2.924846 2.559514 1.514531 2.519634 4.011445 11 H 3.840508 3.316822 2.155431 3.385347 4.917994 12 H 3.512634 3.288939 2.129805 3.013663 4.556540 13 H 3.385461 3.814588 1.088928 2.134701 4.268389 14 H 2.135347 1.088894 3.814496 3.385371 2.459347 15 C 3.153769 3.010859 2.303917 2.830675 3.891622 16 H 3.972455 3.702958 2.516631 3.460476 4.826248 17 C 2.830066 2.296805 3.013354 3.159335 3.426274 18 H 3.466127 2.517114 3.698520 3.976407 4.082812 19 O 3.541476 3.843203 2.934860 3.061802 3.991259 20 O 3.067193 2.925966 3.859975 3.562801 3.220957 21 C 3.700259 3.934218 3.950481 3.711422 3.834023 22 H 4.759405 4.839383 4.851743 4.768091 4.894228 23 H 3.766474 4.314654 4.335200 3.781050 3.629016 6 7 8 9 10 6 H 0.000000 7 C 4.006074 0.000000 8 H 4.927774 1.098232 0.000000 9 H 4.525168 1.098715 1.747325 0.000000 10 C 3.492731 1.557351 2.203318 2.180603 0.000000 11 H 4.287988 2.203664 2.343239 2.904430 1.098411 12 H 3.874536 2.180832 2.888812 2.278568 1.098747 13 H 2.457197 3.541478 4.220436 4.213869 2.218644 14 H 4.269413 2.219503 2.502840 2.590795 3.540917 15 C 3.426942 3.210454 3.357085 4.285970 2.845132 16 H 4.073030 3.464270 3.463844 4.512619 2.777380 17 C 3.902615 2.847337 2.818956 3.896465 3.194426 18 H 4.835582 2.778359 2.350805 3.763066 3.438157 19 O 3.217726 4.376969 4.661622 5.400848 3.946209 20 O 4.023129 3.946962 4.034357 4.896923 4.371838 21 C 3.854959 4.826916 5.018011 5.827080 4.825185 22 H 4.911144 5.631162 5.652654 6.672028 5.625999 23 H 3.657491 5.395080 5.743750 6.306161 5.397785 11 12 13 14 15 11 H 0.000000 12 H 1.746713 0.000000 13 H 2.507883 2.582527 0.000000 14 H 4.202022 4.231747 4.890517 0.000000 15 C 2.795257 3.893597 2.706722 3.747783 0.000000 16 H 2.332547 3.751846 2.632215 4.486231 1.081406 17 C 3.312652 4.275120 3.753173 2.696840 1.383649 18 H 3.404534 4.488287 4.482216 2.634958 2.212478 19 O 4.019117 4.899297 3.077902 4.526489 1.392337 20 O 4.627161 5.406328 4.548940 3.057498 2.259426 21 C 4.993292 5.833672 4.330326 4.303551 2.241418 22 H 5.622059 6.671716 5.135174 5.113891 2.847217 23 H 5.726195 6.321868 4.688169 4.654249 3.094322 16 17 18 19 20 16 H 0.000000 17 C 2.213136 0.000000 18 H 2.693602 1.081477 0.000000 19 O 2.110956 2.259058 3.258368 0.000000 20 O 3.257741 1.394013 2.111327 2.286184 0.000000 21 C 3.155856 2.242300 3.157095 1.421226 1.419254 22 H 3.540055 2.850175 3.544448 2.076405 2.074091 23 H 4.047707 3.094664 4.048497 2.061780 2.062344 21 22 23 21 C 0.000000 22 H 1.104773 0.000000 23 H 1.093309 1.807442 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 0.810940 0.693418 1.471509 2 6 0 1.095418 1.364769 0.296285 3 6 0 1.112086 -1.367939 0.275205 4 6 0 0.822084 -0.717947 1.460512 5 1 0 0.364080 1.223190 2.308950 6 1 0 0.385546 -1.267279 2.290806 7 6 0 2.083690 0.790360 -0.697682 8 1 0 1.895100 1.198670 -1.699595 9 1 0 3.086548 1.145015 -0.422600 10 6 0 2.081221 -0.766808 -0.721401 11 1 0 1.868387 -1.144210 -1.730746 12 1 0 3.089039 -1.132793 -0.481391 13 1 0 0.979234 -2.447263 0.218853 14 1 0 0.949262 2.443027 0.255187 15 6 0 -0.758029 -0.691344 -0.887947 16 1 0 -0.455133 -1.345851 -1.693747 17 6 0 -0.755764 0.692300 -0.885335 18 1 0 -0.450953 1.347744 -1.689744 19 8 0 -1.793260 -1.142985 -0.073748 20 8 0 -1.798165 1.143192 -0.077021 21 6 0 -2.593178 0.000008 0.197509 22 1 0 -3.486082 -0.001964 -0.453062 23 1 0 -2.884441 -0.000842 1.251307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556968 0.9985876 0.9267717 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 649.1721134026 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001906 0.000584 -0.000913 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574563 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000060293 0.000002295 -0.000104899 2 6 -0.000080041 -0.000122637 0.000068960 3 6 -0.000026195 -0.000003702 -0.000055820 4 6 -0.000021741 0.000078146 0.000145716 5 1 -0.000030163 -0.000011378 -0.000011635 6 1 -0.000019409 0.000008925 -0.000012810 7 6 -0.000053040 0.000134144 0.000025390 8 1 -0.000030408 -0.000000211 0.000015469 9 1 -0.000014218 0.000080128 -0.000044151 10 6 0.000019161 -0.000110854 -0.000020069 11 1 0.000013201 -0.000044952 0.000009280 12 1 -0.000038788 -0.000031580 -0.000014585 13 1 0.000028157 -0.000011229 0.000006895 14 1 0.000056430 0.000006636 0.000031636 15 6 0.000569212 -0.000000856 -0.000073403 16 1 0.000026510 0.000001252 -0.000009479 17 6 -0.000179699 -0.000036038 0.000077258 18 1 -0.000069354 -0.000023560 -0.000045894 19 8 -0.000715088 0.000257284 -0.000166016 20 8 0.000286610 0.000420922 -0.000088549 21 6 0.000103874 -0.000562728 0.000220655 22 1 0.000075056 -0.000124410 0.000001577 23 1 0.000039641 0.000094401 0.000044473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715088 RMS 0.000160971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389500 RMS 0.000065426 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00056 0.00248 0.00329 0.00514 Eigenvalues --- 0.01345 0.01462 0.01499 0.01621 0.02288 Eigenvalues --- 0.02390 0.02528 0.02886 0.03189 0.03530 Eigenvalues --- 0.03621 0.04080 0.04362 0.04643 0.05176 Eigenvalues --- 0.05189 0.05480 0.06998 0.07201 0.07487 Eigenvalues --- 0.07504 0.07955 0.08525 0.09101 0.09479 Eigenvalues --- 0.09629 0.10318 0.10659 0.10970 0.11809 Eigenvalues --- 0.11868 0.12627 0.14567 0.18593 0.18979 Eigenvalues --- 0.23058 0.25510 0.25739 0.25892 0.28658 Eigenvalues --- 0.29096 0.29884 0.30415 0.31510 0.31909 Eigenvalues --- 0.31983 0.32784 0.34007 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38035 0.38793 0.39353 Eigenvalues --- 0.41529 0.41580 0.43847 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56973 0.56134 0.17176 -0.16898 -0.15506 D76 R18 D29 D65 D1 1 0.15250 -0.12140 -0.11774 0.11587 0.11562 RFO step: Lambda0=9.149061559D-08 Lambda=-2.18632249D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00991128 RMS(Int)= 0.00006134 Iteration 2 RMS(Cart)= 0.00008490 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 -0.00008 0.00000 -0.00056 -0.00056 2.61300 R2 2.66726 -0.00003 0.00000 -0.00015 -0.00014 2.66711 R3 2.05420 0.00000 0.00000 0.00004 0.00004 2.05424 R4 2.86254 -0.00006 0.00000 -0.00031 -0.00031 2.86223 R5 2.05771 0.00000 0.00000 0.00006 0.00006 2.05778 R6 4.34033 -0.00006 0.00000 0.00776 0.00776 4.34809 R7 2.61271 0.00012 0.00000 0.00038 0.00038 2.61309 R8 2.86205 -0.00002 0.00000 0.00034 0.00034 2.86239 R9 2.05778 0.00001 0.00000 0.00001 0.00001 2.05778 R10 4.35377 -0.00004 0.00000 -0.00610 -0.00611 4.34767 R11 2.05426 -0.00001 0.00000 0.00000 0.00000 2.05426 R12 2.07536 -0.00001 0.00000 0.00016 0.00016 2.07551 R13 2.07627 0.00000 0.00000 0.00003 0.00003 2.07630 R14 2.94297 0.00016 0.00000 0.00047 0.00047 2.94343 R15 2.07570 0.00000 0.00000 -0.00015 -0.00015 2.07554 R16 2.07633 -0.00003 0.00000 -0.00006 -0.00006 2.07627 R17 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R18 2.61472 0.00000 0.00000 -0.00027 -0.00029 2.61442 R19 2.63113 0.00028 0.00000 0.00164 0.00163 2.63276 R20 2.04369 0.00000 0.00000 -0.00008 -0.00008 2.04362 R21 2.63430 -0.00008 0.00000 -0.00236 -0.00236 2.63195 R22 2.68573 -0.00039 0.00000 -0.00270 -0.00269 2.68303 R23 2.68200 0.00034 0.00000 0.00321 0.00323 2.68523 R24 2.08772 -0.00006 0.00000 -0.00029 -0.00029 2.08743 R25 2.06605 0.00003 0.00000 0.00028 0.00028 2.06633 A1 2.06820 0.00004 0.00000 0.00080 0.00079 2.06899 A2 2.09742 -0.00002 0.00000 -0.00076 -0.00076 2.09666 A3 2.09044 -0.00002 0.00000 -0.00035 -0.00034 2.09010 A4 2.10331 0.00004 0.00000 0.00278 0.00276 2.10607 A5 2.07732 -0.00001 0.00000 -0.00048 -0.00048 2.07684 A6 1.70041 0.00002 0.00000 -0.00255 -0.00254 1.69787 A7 2.02450 -0.00003 0.00000 -0.00081 -0.00080 2.02370 A8 1.64811 -0.00003 0.00000 -0.00362 -0.00363 1.64448 A9 1.73384 0.00001 0.00000 0.00272 0.00273 1.73657 A10 2.10802 0.00002 0.00000 -0.00174 -0.00176 2.10627 A11 2.07688 0.00000 0.00000 0.00007 0.00007 2.07696 A12 1.69562 0.00000 0.00000 0.00268 0.00268 1.69830 A13 2.02353 -0.00002 0.00000 0.00013 0.00014 2.02367 A14 1.64149 -0.00004 0.00000 0.00212 0.00211 1.64360 A15 1.73749 0.00003 0.00000 -0.00116 -0.00115 1.73634 A16 2.06967 -0.00003 0.00000 -0.00069 -0.00070 2.06897 A17 2.08999 0.00001 0.00000 0.00027 0.00027 2.09026 A18 2.09609 0.00002 0.00000 0.00053 0.00054 2.09663 A19 1.92368 -0.00002 0.00000 -0.00087 -0.00085 1.92283 A20 1.88474 -0.00002 0.00000 0.00112 0.00113 1.88587 A21 1.96938 0.00000 0.00000 -0.00014 -0.00020 1.96918 A22 1.83914 -0.00001 0.00000 -0.00080 -0.00081 1.83833 A23 1.93647 0.00002 0.00000 0.00013 0.00015 1.93662 A24 1.90500 0.00003 0.00000 0.00057 0.00059 1.90558 A25 1.96910 -0.00005 0.00000 0.00018 0.00012 1.96922 A26 1.92230 -0.00001 0.00000 0.00027 0.00029 1.92259 A27 1.88703 0.00000 0.00000 -0.00093 -0.00091 1.88612 A28 1.93676 0.00005 0.00000 -0.00014 -0.00013 1.93663 A29 1.90527 0.00003 0.00000 0.00033 0.00035 1.90562 A30 1.83797 -0.00002 0.00000 0.00027 0.00026 1.83824 A31 1.54189 0.00002 0.00000 0.00409 0.00410 1.54599 A32 1.86647 0.00003 0.00000 0.00202 0.00199 1.86846 A33 1.78548 0.00003 0.00000 -0.00085 -0.00082 1.78466 A34 2.22205 0.00002 0.00000 -0.00071 -0.00072 2.22133 A35 2.03495 0.00003 0.00000 -0.00202 -0.00201 2.03295 A36 1.90127 -0.00009 0.00000 -0.00032 -0.00035 1.90092 A37 1.87033 -0.00002 0.00000 -0.00195 -0.00199 1.86834 A38 1.54885 0.00005 0.00000 -0.00249 -0.00248 1.54636 A39 1.78204 -0.00009 0.00000 0.00137 0.00141 1.78345 A40 2.22071 -0.00004 0.00000 -0.00002 -0.00002 2.22069 A41 1.90003 0.00009 0.00000 0.00156 0.00154 1.90157 A42 2.03311 -0.00003 0.00000 0.00025 0.00026 2.03337 A43 1.84338 0.00006 0.00000 0.00310 0.00301 1.84639 A44 1.84471 -0.00009 0.00000 0.00088 0.00083 1.84554 A45 1.87087 0.00007 0.00000 0.00128 0.00124 1.87211 A46 1.91885 -0.00017 0.00000 -0.00103 -0.00102 1.91783 A47 1.91058 0.00008 0.00000 0.00228 0.00229 1.91287 A48 1.91800 0.00003 0.00000 0.00030 0.00031 1.91831 A49 1.91378 -0.00006 0.00000 -0.00246 -0.00245 1.91133 A50 1.93080 0.00005 0.00000 -0.00033 -0.00033 1.93047 D1 -0.58392 0.00001 0.00000 0.00295 0.00296 -0.58095 D2 2.98821 0.00002 0.00000 -0.00074 -0.00074 2.98747 D3 1.15489 0.00000 0.00000 -0.00226 -0.00228 1.15261 D4 2.80630 0.00002 0.00000 0.00440 0.00441 2.81071 D5 0.09524 0.00003 0.00000 0.00070 0.00070 0.09595 D6 -1.73808 0.00001 0.00000 -0.00082 -0.00083 -1.73891 D7 -0.00388 0.00001 0.00000 0.00396 0.00396 0.00008 D8 -2.89630 0.00002 0.00000 0.00339 0.00340 -2.89290 D9 2.89010 0.00000 0.00000 0.00246 0.00246 2.89257 D10 -0.00231 0.00001 0.00000 0.00189 0.00190 -0.00042 D11 2.74247 0.00000 0.00000 -0.01657 -0.01658 2.72588 D12 -1.54016 -0.00004 0.00000 -0.01736 -0.01737 -1.55753 D13 0.56690 -0.00002 0.00000 -0.01598 -0.01598 0.55092 D14 -0.81723 -0.00001 0.00000 -0.01294 -0.01294 -0.83017 D15 1.18332 -0.00004 0.00000 -0.01373 -0.01372 1.16960 D16 -2.99280 -0.00002 0.00000 -0.01234 -0.01234 -3.00514 D17 0.97426 -0.00002 0.00000 -0.01189 -0.01189 0.96238 D18 2.97482 -0.00006 0.00000 -0.01268 -0.01267 2.96215 D19 -1.20130 -0.00003 0.00000 -0.01130 -0.01128 -1.21259 D20 -0.98693 -0.00002 0.00000 -0.01067 -0.01066 -0.99759 D21 3.04816 0.00001 0.00000 -0.00927 -0.00927 3.03889 D22 1.00885 0.00003 0.00000 -0.00907 -0.00908 0.99977 D23 1.13497 0.00001 0.00000 -0.00898 -0.00898 1.12599 D24 -1.11313 0.00004 0.00000 -0.00758 -0.00759 -1.12072 D25 3.13075 0.00007 0.00000 -0.00738 -0.00740 3.12334 D26 -3.10138 -0.00002 0.00000 -0.01016 -0.01015 -3.11153 D27 0.93371 0.00000 0.00000 -0.00876 -0.00877 0.92494 D28 -1.10560 0.00003 0.00000 -0.00856 -0.00858 -1.11418 D29 0.57878 -0.00001 0.00000 0.00153 0.00152 0.58031 D30 -2.81288 -0.00003 0.00000 0.00206 0.00205 -2.81083 D31 -2.98485 0.00000 0.00000 -0.00255 -0.00255 -2.98740 D32 -0.09333 -0.00002 0.00000 -0.00202 -0.00202 -0.09535 D33 -1.15027 0.00003 0.00000 -0.00226 -0.00225 -1.15252 D34 1.74125 0.00002 0.00000 -0.00173 -0.00172 1.73953 D35 -0.53486 0.00002 0.00000 -0.01454 -0.01454 -0.54940 D36 -2.70954 0.00000 0.00000 -0.01469 -0.01468 -2.72422 D37 1.57394 0.00003 0.00000 -0.01464 -0.01464 1.55930 D38 3.01653 0.00000 0.00000 -0.01058 -0.01059 3.00594 D39 0.84184 -0.00001 0.00000 -0.01073 -0.01073 0.83111 D40 -1.15786 0.00002 0.00000 -0.01069 -0.01070 -1.16855 D41 1.22451 0.00000 0.00000 -0.01039 -0.01040 1.21411 D42 -0.95017 -0.00002 0.00000 -0.01054 -0.01054 -0.96072 D43 -2.94987 0.00001 0.00000 -0.01050 -0.01051 -2.96038 D44 -3.03064 -0.00001 0.00000 -0.00959 -0.00959 -3.04023 D45 1.00644 -0.00004 0.00000 -0.01075 -0.01076 0.99568 D46 -0.99075 0.00003 0.00000 -0.01078 -0.01077 -1.00152 D47 1.12792 -0.00002 0.00000 -0.00865 -0.00863 1.11929 D48 -1.11818 -0.00006 0.00000 -0.00981 -0.00981 -1.12799 D49 -3.11538 0.00002 0.00000 -0.00985 -0.00982 -3.12519 D50 -0.91704 0.00000 0.00000 -0.00907 -0.00907 -0.92611 D51 3.12004 -0.00004 0.00000 -0.01023 -0.01024 3.10980 D52 1.12284 0.00004 0.00000 -0.01027 -0.01025 1.11260 D53 -0.02104 0.00001 0.00000 0.02013 0.02013 -0.00091 D54 2.14571 0.00000 0.00000 0.02052 0.02051 2.16622 D55 -2.11941 0.00002 0.00000 0.02096 0.02096 -2.09845 D56 -2.18961 0.00002 0.00000 0.02128 0.02129 -2.16832 D57 -0.02286 0.00000 0.00000 0.02167 0.02167 -0.00119 D58 1.99521 0.00002 0.00000 0.02211 0.02212 2.01733 D59 2.07442 0.00000 0.00000 0.02184 0.02184 2.09626 D60 -2.04201 -0.00001 0.00000 0.02223 0.02222 -2.01980 D61 -0.02395 0.00001 0.00000 0.02267 0.02267 -0.00128 D62 -0.01125 0.00002 0.00000 0.01228 0.01228 0.00103 D63 1.76690 0.00006 0.00000 0.00728 0.00726 1.77417 D64 -1.92622 0.00009 0.00000 0.01093 0.01091 -1.91531 D65 -1.77746 -0.00004 0.00000 0.00544 0.00545 -1.77201 D66 0.00069 0.00000 0.00000 0.00044 0.00044 0.00113 D67 2.59075 0.00003 0.00000 0.00409 0.00408 2.59484 D68 1.90640 0.00003 0.00000 0.01212 0.01212 1.91852 D69 -2.59864 0.00007 0.00000 0.00712 0.00711 -2.59153 D70 -0.00858 0.00010 0.00000 0.01077 0.01076 0.00218 D71 2.18116 -0.00010 0.00000 -0.01636 -0.01640 2.16476 D72 -2.45509 -0.00005 0.00000 -0.01263 -0.01264 -2.46772 D73 0.20963 -0.00011 0.00000 -0.01811 -0.01812 0.19151 D74 -2.17025 0.00005 0.00000 0.00268 0.00270 -2.16754 D75 -0.19645 0.00002 0.00000 0.00171 0.00171 -0.19474 D76 2.46027 0.00004 0.00000 0.00477 0.00475 2.46502 D77 -0.32978 0.00012 0.00000 0.01923 0.01923 -0.31055 D78 1.75445 0.00010 0.00000 0.01978 0.01977 1.77422 D79 -2.40437 0.00011 0.00000 0.02019 0.02019 -2.38418 D80 0.32474 -0.00007 0.00000 -0.01299 -0.01298 0.31176 D81 -1.76003 0.00007 0.00000 -0.01267 -0.01266 -1.77270 D82 2.39727 0.00003 0.00000 -0.01087 -0.01088 2.38639 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.040828 0.001800 NO RMS Displacement 0.009917 0.001200 NO Predicted change in Energy=-1.102019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154077 0.079656 0.076800 2 6 0 0.167919 0.740132 -1.094549 3 6 0 0.167591 -1.992692 -1.094116 4 6 0 -0.154303 -1.331719 0.077039 5 1 0 -0.620719 0.619348 0.896967 6 1 0 -0.620737 -1.871144 0.897515 7 6 0 1.175005 0.152311 -2.061166 8 1 0 1.003572 0.545463 -3.072273 9 1 0 2.172561 0.512837 -1.774605 10 6 0 1.174337 -1.405287 -2.061464 11 1 0 1.001364 -1.797925 -3.072525 12 1 0 2.171919 -1.766814 -1.776322 13 1 0 0.030116 -3.071651 -1.146301 14 1 0 0.030800 1.819122 -1.146928 15 6 0 -1.657456 -1.318141 -2.321853 16 1 0 -1.329904 -1.972545 -3.118039 17 6 0 -1.658052 0.065353 -2.321209 18 1 0 -1.331796 0.720245 -3.117561 19 8 0 -2.720870 -1.770582 -1.543749 20 8 0 -2.719590 0.516869 -1.540781 21 6 0 -3.520755 -0.627468 -1.280480 22 1 0 -4.404509 -0.626614 -1.943173 23 1 0 -3.826866 -0.627857 -0.230744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382740 0.000000 3 C 2.401904 2.732825 0.000000 4 C 1.411375 2.401877 1.382790 0.000000 5 H 1.087059 2.145385 3.377662 2.167138 0.000000 6 H 2.167248 3.377731 2.145421 1.087070 2.490492 7 C 2.518459 1.514629 2.559513 2.922554 3.491891 8 H 3.387299 2.155830 3.324786 3.844822 4.289365 9 H 3.004761 2.129020 3.280342 3.499324 3.866660 10 C 2.922655 2.559418 1.514709 2.518708 4.009200 11 H 3.844295 3.323966 2.155740 3.387133 4.922523 12 H 3.500538 3.281098 2.129262 3.005921 4.543024 13 H 3.385356 3.814624 1.088932 2.134932 4.268724 14 H 2.134815 1.088928 3.814634 3.385286 2.457935 15 C 3.157138 3.012434 2.300686 2.830961 3.897370 16 H 3.975059 3.700892 2.517769 3.464278 4.831265 17 C 2.830652 2.300911 3.012354 3.156686 3.426314 18 H 3.464292 2.518356 3.701691 3.975238 4.078265 19 O 3.554994 3.853643 2.931673 3.067054 4.009924 20 O 3.064243 2.930304 3.851392 3.551805 3.218443 21 C 3.698209 3.938428 3.937316 3.697543 3.834844 22 H 4.758706 4.847191 4.846768 4.758433 4.892431 23 H 3.752937 4.309972 4.308581 3.752049 3.620308 6 7 8 9 10 6 H 0.000000 7 C 4.009096 0.000000 8 H 4.923169 1.098315 0.000000 9 H 4.541597 1.098733 1.746866 0.000000 10 C 3.492115 1.557598 2.203706 2.181269 0.000000 11 H 4.289265 2.203728 2.343388 2.897571 1.098331 12 H 3.867715 2.181287 2.896748 2.279651 1.098716 13 H 2.458051 3.541423 4.211947 4.222959 2.218904 14 H 4.268760 2.218850 2.505084 2.586019 3.541308 15 C 3.427088 3.202034 3.334249 4.280302 2.845075 16 H 4.078956 3.450588 3.433303 4.499911 2.776573 17 C 3.896951 2.846295 2.806928 3.895203 3.201980 18 H 4.831329 2.778951 2.342337 3.758599 3.451656 19 O 3.221869 4.375280 4.644558 5.404901 3.946404 20 O 4.006629 3.946083 4.025944 4.897737 4.373610 21 C 3.834122 4.823658 5.005579 5.827374 4.822740 22 H 4.892371 5.634857 5.647652 6.677170 5.634167 23 H 3.619115 5.383104 5.725740 6.299032 5.382189 11 12 13 14 15 11 H 0.000000 12 H 1.746800 0.000000 13 H 2.505203 2.585894 0.000000 14 H 4.211050 4.223679 4.890773 0.000000 15 C 2.804108 3.893973 2.702706 3.751410 0.000000 16 H 2.338242 3.755702 2.635420 4.484811 1.081410 17 C 3.332982 4.280469 3.751148 2.703121 1.383494 18 H 3.433197 4.501156 4.485437 2.635828 2.212289 19 O 4.024044 4.898315 3.068985 4.540389 1.393197 20 O 4.642199 5.403476 4.538058 3.068490 2.259527 21 C 5.003094 5.826706 4.312854 4.314764 2.243517 22 H 5.645428 6.676623 5.126315 5.127144 2.857955 23 H 5.723336 6.298527 4.656896 4.659259 3.091208 16 17 18 19 20 16 H 0.000000 17 C 2.212611 0.000000 18 H 2.692791 1.081436 0.000000 19 O 2.110442 2.259354 3.257396 0.000000 20 O 3.258244 1.392767 2.110348 2.287453 0.000000 21 C 3.160013 2.243386 3.159547 1.419801 1.420960 22 H 3.555985 2.857404 3.554544 2.074329 2.075674 23 H 4.047156 3.091009 4.046784 2.062287 2.062196 21 22 23 21 C 0.000000 22 H 1.104620 0.000000 23 H 1.093457 1.807232 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 0.814376 0.708395 1.465196 2 6 0 1.103805 1.366705 0.284167 3 6 0 1.102399 -1.366114 0.289357 4 6 0 0.813595 -0.702977 1.467893 5 1 0 0.371031 1.249710 2.297133 6 1 0 0.370036 -1.240777 2.302009 7 6 0 2.083274 0.776767 -0.709169 8 1 0 1.883833 1.168250 -1.715777 9 1 0 3.088585 1.137341 -0.451199 10 6 0 2.081977 -0.780829 -0.706741 11 1 0 1.880685 -1.175133 -1.711896 12 1 0 3.086988 -1.142309 -0.448936 13 1 0 0.963091 -2.445100 0.242905 14 1 0 0.965707 2.445664 0.233762 15 6 0 -0.755947 -0.692867 -0.888115 16 1 0 -0.451014 -1.348790 -1.691998 17 6 0 -0.755973 0.690626 -0.889858 18 1 0 -0.451819 1.343997 -1.696145 19 8 0 -1.797401 -1.143489 -0.079838 20 8 0 -1.795127 1.143962 -0.080881 21 6 0 -2.589167 0.000434 0.203675 22 1 0 -3.491080 0.000539 -0.434085 23 1 0 -2.865849 0.001993 1.261548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541711 0.9991098 0.9273868 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 649.1811740402 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004266 0.000184 0.001061 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584879 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.000018986 0.000024409 0.000012414 2 6 0.000022051 0.000004823 -0.000001845 3 6 -0.000008314 0.000030829 -0.000025045 4 6 0.000024573 -0.000044909 -0.000021858 5 1 0.000014724 0.000009177 0.000007236 6 1 0.000006523 -0.000000056 0.000001342 7 6 -0.000003285 0.000013476 0.000011356 8 1 -0.000007274 0.000007683 0.000005782 9 1 -0.000003826 0.000005280 -0.000011179 10 6 -0.000012645 -0.000039613 0.000021332 11 1 0.000007767 -0.000002838 0.000005309 12 1 -0.000003311 -0.000009271 0.000006024 13 1 0.000001668 0.000003618 -0.000001169 14 1 -0.000008606 -0.000002083 -0.000013155 15 6 -0.000129019 0.000030809 0.000050629 16 1 -0.000032594 0.000018672 -0.000021671 17 6 0.000239726 0.000013357 -0.000053089 18 1 0.000038333 0.000014433 0.000018271 19 8 0.000218520 -0.000258273 -0.000034432 20 8 -0.000343287 -0.000226946 -0.000081967 21 6 -0.000012641 0.000389824 0.000094033 22 1 0.000016989 0.000067791 0.000011323 23 1 -0.000007086 -0.000050192 0.000020358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389824 RMS 0.000089707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265083 RMS 0.000035805 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00030 0.00226 0.00338 0.00517 Eigenvalues --- 0.01345 0.01461 0.01499 0.01621 0.02289 Eigenvalues --- 0.02404 0.02531 0.02882 0.03186 0.03538 Eigenvalues --- 0.03624 0.04080 0.04362 0.04645 0.05167 Eigenvalues --- 0.05190 0.05479 0.06869 0.07202 0.07476 Eigenvalues --- 0.07505 0.07957 0.08525 0.09079 0.09503 Eigenvalues --- 0.09621 0.10331 0.10659 0.10976 0.11809 Eigenvalues --- 0.11867 0.12637 0.14568 0.18597 0.18961 Eigenvalues --- 0.23087 0.25510 0.25775 0.25893 0.28660 Eigenvalues --- 0.29157 0.29884 0.30415 0.31510 0.31908 Eigenvalues --- 0.31981 0.32786 0.34006 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38047 0.38793 0.39362 Eigenvalues --- 0.41534 0.41583 0.43847 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56817 0.56213 0.17351 -0.16916 -0.15325 D76 R18 D29 D1 D65 1 0.14951 -0.12133 -0.11740 0.11599 0.11598 RFO step: Lambda0=5.312354272D-10 Lambda=-4.35476107D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450629 RMS(Int)= 0.00001347 Iteration 2 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 0.00001 0.00000 -0.00013 -0.00013 2.61287 R2 2.66711 0.00003 0.00000 0.00011 0.00011 2.66723 R3 2.05424 0.00000 0.00000 0.00006 0.00006 2.05430 R4 2.86223 -0.00002 0.00000 -0.00004 -0.00004 2.86220 R5 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R6 4.34809 0.00000 0.00000 0.00472 0.00472 4.35281 R7 2.61309 -0.00002 0.00000 0.00013 0.00013 2.61323 R8 2.86239 -0.00003 0.00000 -0.00013 -0.00013 2.86225 R9 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R10 4.34767 0.00001 0.00000 -0.00410 -0.00410 4.34356 R11 2.05426 0.00000 0.00000 -0.00002 -0.00002 2.05425 R12 2.07551 0.00000 0.00000 0.00010 0.00010 2.07561 R13 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R14 2.94343 0.00003 0.00000 0.00016 0.00016 2.94359 R15 2.07554 -0.00001 0.00000 -0.00011 -0.00011 2.07544 R16 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R17 2.04357 0.00000 0.00000 0.00009 0.00009 2.04366 R18 2.61442 -0.00001 0.00000 -0.00022 -0.00023 2.61420 R19 2.63276 -0.00003 0.00000 -0.00046 -0.00046 2.63230 R20 2.04362 0.00001 0.00000 -0.00016 -0.00016 2.04346 R21 2.63195 0.00013 0.00000 0.00007 0.00007 2.63202 R22 2.68303 0.00027 0.00000 0.00231 0.00231 2.68535 R23 2.68523 -0.00023 0.00000 -0.00181 -0.00181 2.68342 R24 2.08743 -0.00002 0.00000 -0.00015 -0.00015 2.08728 R25 2.06633 0.00002 0.00000 0.00022 0.00022 2.06656 A1 2.06899 -0.00001 0.00000 0.00027 0.00027 2.06926 A2 2.09666 0.00000 0.00000 -0.00026 -0.00025 2.09641 A3 2.09010 0.00001 0.00000 0.00018 0.00019 2.09028 A4 2.10607 0.00000 0.00000 0.00120 0.00119 2.10727 A5 2.07684 0.00000 0.00000 0.00018 0.00018 2.07702 A6 1.69787 0.00000 0.00000 -0.00076 -0.00075 1.69712 A7 2.02370 0.00000 0.00000 -0.00019 -0.00019 2.02352 A8 1.64448 -0.00001 0.00000 -0.00266 -0.00266 1.64182 A9 1.73657 0.00000 0.00000 0.00057 0.00057 1.73714 A10 2.10627 0.00000 0.00000 -0.00133 -0.00134 2.10493 A11 2.07696 0.00000 0.00000 -0.00019 -0.00019 2.07676 A12 1.69830 0.00001 0.00000 0.00129 0.00129 1.69959 A13 2.02367 -0.00001 0.00000 0.00021 0.00021 2.02388 A14 1.64360 0.00000 0.00000 0.00256 0.00256 1.64615 A15 1.73634 0.00000 0.00000 -0.00070 -0.00070 1.73564 A16 2.06897 0.00000 0.00000 -0.00034 -0.00034 2.06862 A17 2.09026 0.00000 0.00000 -0.00004 -0.00004 2.09022 A18 2.09663 0.00000 0.00000 0.00033 0.00033 2.09696 A19 1.92283 0.00000 0.00000 -0.00058 -0.00057 1.92226 A20 1.88587 0.00000 0.00000 0.00072 0.00073 1.88660 A21 1.96918 0.00000 0.00000 0.00001 -0.00001 1.96918 A22 1.83833 0.00000 0.00000 -0.00043 -0.00043 1.83790 A23 1.93662 0.00000 0.00000 0.00013 0.00014 1.93675 A24 1.90558 0.00001 0.00000 0.00014 0.00014 1.90573 A25 1.96922 0.00001 0.00000 -0.00006 -0.00007 1.96914 A26 1.92259 0.00000 0.00000 0.00056 0.00056 1.92315 A27 1.88612 -0.00001 0.00000 -0.00073 -0.00072 1.88540 A28 1.93663 0.00000 0.00000 -0.00009 -0.00008 1.93655 A29 1.90562 0.00001 0.00000 0.00000 0.00001 1.90563 A30 1.83824 0.00000 0.00000 0.00031 0.00031 1.83855 A31 1.54599 0.00001 0.00000 0.00244 0.00244 1.54842 A32 1.86846 -0.00001 0.00000 0.00098 0.00098 1.86944 A33 1.78466 -0.00002 0.00000 -0.00172 -0.00171 1.78294 A34 2.22133 -0.00002 0.00000 -0.00154 -0.00155 2.21979 A35 2.03295 -0.00001 0.00000 -0.00041 -0.00041 2.03253 A36 1.90092 0.00004 0.00000 0.00082 0.00082 1.90174 A37 1.86834 0.00002 0.00000 -0.00098 -0.00098 1.86736 A38 1.54636 -0.00001 0.00000 -0.00245 -0.00245 1.54392 A39 1.78345 0.00004 0.00000 0.00251 0.00252 1.78596 A40 2.22069 0.00002 0.00000 0.00130 0.00129 2.22198 A41 1.90157 -0.00006 0.00000 -0.00025 -0.00025 1.90132 A42 2.03337 0.00002 0.00000 -0.00034 -0.00033 2.03303 A43 1.84639 -0.00004 0.00000 0.00041 0.00039 1.84678 A44 1.84554 0.00009 0.00000 0.00199 0.00198 1.84752 A45 1.87211 -0.00002 0.00000 0.00042 0.00041 1.87252 A46 1.91783 0.00004 0.00000 0.00035 0.00035 1.91818 A47 1.91287 -0.00001 0.00000 -0.00115 -0.00115 1.91173 A48 1.91831 -0.00007 0.00000 -0.00048 -0.00047 1.91784 A49 1.91133 0.00006 0.00000 0.00135 0.00136 1.91268 A50 1.93047 0.00000 0.00000 -0.00046 -0.00046 1.93001 D1 -0.58095 0.00000 0.00000 0.00205 0.00205 -0.57890 D2 2.98747 -0.00001 0.00000 -0.00104 -0.00104 2.98643 D3 1.15261 -0.00001 0.00000 -0.00130 -0.00130 1.15131 D4 2.81071 -0.00001 0.00000 0.00112 0.00112 2.81183 D5 0.09595 -0.00001 0.00000 -0.00197 -0.00197 0.09397 D6 -1.73891 -0.00001 0.00000 -0.00223 -0.00223 -1.74114 D7 0.00008 0.00000 0.00000 0.00078 0.00078 0.00086 D8 -2.89290 0.00000 0.00000 0.00100 0.00100 -2.89191 D9 2.89257 0.00000 0.00000 0.00165 0.00165 2.89421 D10 -0.00042 0.00000 0.00000 0.00186 0.00186 0.00144 D11 2.72588 0.00000 0.00000 -0.00858 -0.00858 2.71730 D12 -1.55753 0.00000 0.00000 -0.00899 -0.00899 -1.56652 D13 0.55092 0.00000 0.00000 -0.00832 -0.00832 0.54260 D14 -0.83017 0.00001 0.00000 -0.00551 -0.00551 -0.83568 D15 1.16960 0.00000 0.00000 -0.00592 -0.00592 1.16368 D16 -3.00514 0.00001 0.00000 -0.00524 -0.00524 -3.01038 D17 0.96238 0.00000 0.00000 -0.00627 -0.00627 0.95610 D18 2.96215 0.00000 0.00000 -0.00669 -0.00668 2.95546 D19 -1.21259 0.00000 0.00000 -0.00601 -0.00601 -1.21859 D20 -0.99759 0.00002 0.00000 -0.00201 -0.00201 -0.99960 D21 3.03889 0.00000 0.00000 -0.00227 -0.00227 3.03662 D22 0.99977 -0.00002 0.00000 -0.00156 -0.00156 0.99820 D23 1.12599 0.00001 0.00000 -0.00143 -0.00143 1.12456 D24 -1.12072 -0.00001 0.00000 -0.00169 -0.00169 -1.12241 D25 3.12334 -0.00003 0.00000 -0.00098 -0.00099 3.12236 D26 -3.11153 0.00001 0.00000 -0.00213 -0.00213 -3.11366 D27 0.92494 0.00000 0.00000 -0.00239 -0.00239 0.92256 D28 -1.11418 -0.00002 0.00000 -0.00168 -0.00168 -1.11586 D29 0.58031 0.00001 0.00000 0.00255 0.00255 0.58285 D30 -2.81083 0.00001 0.00000 0.00228 0.00228 -2.80855 D31 -2.98740 0.00000 0.00000 -0.00088 -0.00088 -2.98828 D32 -0.09535 0.00000 0.00000 -0.00115 -0.00115 -0.09650 D33 -1.15252 0.00000 0.00000 -0.00098 -0.00098 -1.15350 D34 1.73953 0.00000 0.00000 -0.00125 -0.00125 1.73828 D35 -0.54940 -0.00001 0.00000 -0.00880 -0.00879 -0.55819 D36 -2.72422 -0.00001 0.00000 -0.00906 -0.00906 -2.73328 D37 1.55930 0.00000 0.00000 -0.00933 -0.00933 1.54997 D38 3.00594 0.00000 0.00000 -0.00539 -0.00539 3.00055 D39 0.83111 0.00000 0.00000 -0.00565 -0.00565 0.82546 D40 -1.16855 0.00001 0.00000 -0.00592 -0.00592 -1.17447 D41 1.21411 0.00000 0.00000 -0.00595 -0.00595 1.20816 D42 -0.96072 0.00000 0.00000 -0.00622 -0.00622 -0.96693 D43 -2.96038 0.00001 0.00000 -0.00648 -0.00648 -2.96687 D44 -3.04023 -0.00001 0.00000 -0.00270 -0.00270 -3.04293 D45 0.99568 0.00001 0.00000 -0.00217 -0.00217 0.99351 D46 -1.00152 -0.00002 0.00000 -0.00271 -0.00270 -1.00423 D47 1.11929 -0.00001 0.00000 -0.00206 -0.00205 1.11724 D48 -1.12799 0.00001 0.00000 -0.00153 -0.00153 -1.12951 D49 -3.12519 -0.00002 0.00000 -0.00206 -0.00205 -3.12725 D50 -0.92611 -0.00001 0.00000 -0.00273 -0.00272 -0.92883 D51 3.10980 0.00002 0.00000 -0.00220 -0.00220 3.10760 D52 1.11260 -0.00002 0.00000 -0.00273 -0.00273 1.10987 D53 -0.00091 0.00000 0.00000 0.01084 0.01084 0.00993 D54 2.16622 0.00000 0.00000 0.01146 0.01146 2.17768 D55 -2.09845 0.00000 0.00000 0.01179 0.01179 -2.08665 D56 -2.16832 0.00001 0.00000 0.01149 0.01149 -2.15683 D57 -0.00119 0.00001 0.00000 0.01211 0.01211 0.01092 D58 2.01733 0.00001 0.00000 0.01244 0.01245 2.02978 D59 2.09626 0.00000 0.00000 0.01185 0.01185 2.10811 D60 -2.01980 0.00000 0.00000 0.01247 0.01247 -2.00732 D61 -0.00128 0.00000 0.00000 0.01281 0.01281 0.01153 D62 0.00103 -0.00001 0.00000 0.00256 0.00256 0.00359 D63 1.77417 -0.00001 0.00000 -0.00094 -0.00094 1.77323 D64 -1.91531 -0.00004 0.00000 0.00025 0.00025 -1.91506 D65 -1.77201 -0.00001 0.00000 -0.00080 -0.00080 -1.77281 D66 0.00113 -0.00001 0.00000 -0.00430 -0.00430 -0.00317 D67 2.59484 -0.00004 0.00000 -0.00311 -0.00311 2.59173 D68 1.91852 -0.00002 0.00000 0.00142 0.00143 1.91994 D69 -2.59153 -0.00002 0.00000 -0.00208 -0.00208 -2.59360 D70 0.00218 -0.00006 0.00000 -0.00089 -0.00088 0.00130 D71 2.16476 -0.00001 0.00000 -0.00439 -0.00439 2.16036 D72 -2.46772 -0.00001 0.00000 -0.00259 -0.00259 -2.47031 D73 0.19151 0.00000 0.00000 -0.00501 -0.00501 0.18650 D74 -2.16754 0.00003 0.00000 0.00604 0.00605 -2.16149 D75 -0.19474 0.00004 0.00000 0.00601 0.00602 -0.18873 D76 2.46502 0.00002 0.00000 0.00764 0.00764 2.47266 D77 -0.31055 0.00003 0.00000 0.00883 0.00883 -0.30172 D78 1.77422 -0.00004 0.00000 0.00870 0.00870 1.78291 D79 -2.38418 -0.00003 0.00000 0.00761 0.00761 -2.37658 D80 0.31176 -0.00005 0.00000 -0.00917 -0.00917 0.30259 D81 -1.77270 -0.00005 0.00000 -0.00956 -0.00956 -1.78226 D82 2.38639 -0.00005 0.00000 -0.00956 -0.00956 2.37684 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022304 0.001800 NO RMS Displacement 0.004505 0.001200 NO Predicted change in Energy=-2.182410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154173 0.079640 0.076814 2 6 0 0.169727 0.740485 -1.093719 3 6 0 0.164145 -1.992304 -1.095457 4 6 0 -0.157657 -1.331791 0.076066 5 1 0 -0.619131 0.620024 0.897525 6 1 0 -0.626469 -1.870663 0.895538 7 6 0 1.173655 0.151489 -2.062872 8 1 0 0.996362 0.541223 -3.074348 9 1 0 2.171999 0.514965 -1.782900 10 6 0 1.175957 -1.406184 -2.058177 11 1 0 1.010872 -1.802277 -3.069148 12 1 0 2.172096 -1.764883 -1.764519 13 1 0 0.025053 -3.071006 -1.148438 14 1 0 0.034180 1.819704 -1.145623 15 6 0 -1.656390 -1.316412 -2.325086 16 1 0 -1.328587 -1.968135 -3.123430 17 6 0 -1.658352 0.066958 -2.322614 18 1 0 -1.330459 0.724285 -3.116169 19 8 0 -2.719830 -1.771925 -1.549247 20 8 0 -2.722104 0.516079 -1.543749 21 6 0 -3.519340 -0.628726 -1.278704 22 1 0 -4.408074 -0.627644 -1.934570 23 1 0 -3.817931 -0.632000 -0.226688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382670 0.000000 3 C 2.401770 2.732795 0.000000 4 C 1.411435 2.402063 1.382859 0.000000 5 H 1.087091 2.145195 3.377833 2.167333 0.000000 6 H 2.167269 3.377746 2.145676 1.087061 2.490699 7 C 2.519235 1.514611 2.559464 2.923623 3.492500 8 H 3.386239 2.155440 3.320746 3.842532 4.288566 9 H 3.009837 2.129536 3.284883 3.506218 3.871192 10 C 2.921491 2.559466 1.514639 2.517748 4.007996 11 H 3.846559 3.327985 2.156041 3.388095 4.925337 12 H 3.493465 3.276633 2.128669 3.000512 4.534888 13 H 3.385252 3.814628 1.088922 2.134868 4.269032 14 H 2.134866 1.088936 3.814553 3.385446 2.457743 15 C 3.158281 3.013601 2.298514 2.830542 3.900117 16 H 3.976706 3.701526 2.518235 3.465946 4.834250 17 C 2.831955 2.303409 3.011307 3.156303 3.428579 18 H 3.463287 2.518158 3.700942 3.974075 4.077572 19 O 3.557382 3.856066 2.927764 3.065956 4.015102 20 O 3.067731 2.935229 3.850115 3.551734 3.223836 21 C 3.696426 3.939311 3.932046 3.691966 3.834913 22 H 4.758318 4.851295 4.844749 4.754421 4.892189 23 H 3.744552 4.305447 4.296757 3.738846 3.614379 6 7 8 9 10 6 H 0.000000 7 C 4.010204 0.000000 8 H 4.920444 1.098366 0.000000 9 H 4.549360 1.098722 1.746612 0.000000 10 C 3.491263 1.557682 2.203918 2.181443 0.000000 11 H 4.290023 2.203700 2.343551 2.893487 1.098273 12 H 3.862520 2.181371 2.901056 2.279922 1.098723 13 H 2.458280 3.541180 4.207228 4.227424 2.218973 14 H 4.268677 2.218714 2.506051 2.584325 3.541577 15 C 3.426420 3.198850 3.324047 4.278373 2.846311 16 H 4.081002 3.446564 3.421209 4.496322 2.779081 17 C 3.895595 2.845149 2.799560 3.894046 3.205212 18 H 4.829404 2.776349 2.334385 3.753483 3.455484 19 O 3.220074 4.372935 4.635372 5.405040 3.945875 20 O 4.004790 3.947069 4.021238 4.899943 4.376598 21 C 3.826021 4.821603 4.998467 5.826970 4.822637 22 H 4.884172 5.637305 5.645641 6.680263 5.639397 23 H 3.602653 5.375999 5.715159 6.294171 5.375187 11 12 13 14 15 11 H 0.000000 12 H 1.746968 0.000000 13 H 2.504125 2.587530 0.000000 14 H 4.215759 4.219358 4.890720 0.000000 15 C 2.811402 3.895211 2.700065 3.752917 0.000000 16 H 2.345959 3.760682 2.636145 4.485151 1.081458 17 C 3.343069 4.282458 3.749581 2.705936 1.383373 18 H 3.444932 4.504532 4.484820 2.635381 2.212800 19 O 4.028543 4.896665 3.063109 4.543929 1.392955 20 O 4.651529 5.404139 4.535451 3.074906 2.259260 21 C 5.010562 5.824029 4.306323 4.317410 2.244640 22 H 5.659682 6.679885 5.122561 5.132793 2.863331 23 H 5.724200 6.287191 4.644017 4.657688 3.089329 16 17 18 19 20 16 H 0.000000 17 C 2.211709 0.000000 18 H 2.692431 1.081352 0.000000 19 O 2.110003 2.259718 3.258322 0.000000 20 O 3.257085 1.392806 2.110101 2.288012 0.000000 21 C 3.161713 2.244326 3.161979 1.421025 1.420004 22 H 3.562800 2.862520 3.563088 2.075577 2.074448 23 H 4.046382 3.089536 4.046743 2.062624 2.062419 21 22 23 21 C 0.000000 22 H 1.104540 0.000000 23 H 1.093575 1.806972 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 0.815376 0.708777 1.465525 2 6 0 1.106483 1.366938 0.284908 3 6 0 1.098913 -1.365844 0.289068 4 6 0 0.810869 -0.702649 1.467840 5 1 0 0.374218 1.251223 2.297931 6 1 0 0.365057 -1.239456 2.301382 7 6 0 2.082158 0.775156 -0.711032 8 1 0 1.876583 1.162922 -1.717901 9 1 0 3.088285 1.138445 -0.460192 10 6 0 2.083486 -0.782506 -0.703133 11 1 0 1.889570 -1.180572 -1.708193 12 1 0 3.087282 -1.141359 -0.437034 13 1 0 0.957610 -2.444546 0.242311 14 1 0 0.970288 2.446151 0.234596 15 6 0 -0.755217 -0.691108 -0.889958 16 1 0 -0.450605 -1.344742 -1.695890 17 6 0 -0.756125 0.692265 -0.890336 18 1 0 -0.450359 1.347688 -1.694232 19 8 0 -1.796594 -1.144190 -0.083375 20 8 0 -1.797086 1.143822 -0.082620 21 6 0 -2.587313 0.000184 0.207287 22 1 0 -3.494254 0.000588 -0.423163 23 1 0 -2.856010 -0.000673 1.267337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535083 0.9992236 0.9275673 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 649.1688972071 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000051 0.000135 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585297 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000036313 -0.000003829 0.000022706 2 6 -0.000020157 -0.000008054 -0.000040545 3 6 0.000038033 -0.000012020 0.000051704 4 6 -0.000018066 0.000002965 -0.000011837 5 1 -0.000003084 -0.000006143 -0.000004501 6 1 0.000003320 -0.000005578 0.000002736 7 6 0.000004850 0.000004114 -0.000006799 8 1 0.000018375 0.000002423 -0.000005276 9 1 -0.000000848 -0.000009723 0.000016903 10 6 -0.000006550 0.000028033 -0.000006085 11 1 -0.000017372 0.000005063 -0.000001072 12 1 0.000005546 0.000000848 -0.000013406 13 1 -0.000005269 0.000000749 -0.000017643 14 1 -0.000000001 -0.000001233 0.000003484 15 6 0.000090455 -0.000039720 -0.000056610 16 1 0.000032017 -0.000027204 0.000028893 17 6 -0.000096568 -0.000004114 0.000094670 18 1 -0.000047006 -0.000017127 -0.000022966 19 8 -0.000245025 0.000242697 -0.000018104 20 8 0.000205544 0.000259934 -0.000016968 21 6 0.000008518 -0.000395420 0.000006695 22 1 0.000009048 -0.000055283 -0.000003032 23 1 0.000007928 0.000038621 -0.000002948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395420 RMS 0.000079752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248371 RMS 0.000032270 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03875 0.00022 0.00306 0.00363 0.00516 Eigenvalues --- 0.01345 0.01458 0.01500 0.01621 0.02290 Eigenvalues --- 0.02418 0.02535 0.02878 0.03187 0.03542 Eigenvalues --- 0.03628 0.04080 0.04362 0.04652 0.05166 Eigenvalues --- 0.05191 0.05477 0.06858 0.07204 0.07476 Eigenvalues --- 0.07505 0.07958 0.08525 0.09087 0.09576 Eigenvalues --- 0.09627 0.10337 0.10660 0.10987 0.11809 Eigenvalues --- 0.11868 0.12647 0.14568 0.18602 0.18958 Eigenvalues --- 0.23145 0.25515 0.25813 0.25893 0.28659 Eigenvalues --- 0.29205 0.29885 0.30415 0.31510 0.31911 Eigenvalues --- 0.31996 0.32789 0.34012 0.35271 0.35274 Eigenvalues --- 0.35973 0.36066 0.38084 0.38793 0.39388 Eigenvalues --- 0.41534 0.41598 0.43846 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56729 0.56325 0.17176 -0.17026 -0.15486 D76 R18 D29 D1 D65 1 0.15308 -0.12123 -0.11675 0.11616 0.11455 RFO step: Lambda0=2.302303036D-10 Lambda=-2.35168776D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498092 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61287 0.00001 0.00000 0.00020 0.00020 2.61307 R2 2.66723 0.00000 0.00000 -0.00003 -0.00003 2.66720 R3 2.05430 0.00000 0.00000 -0.00003 -0.00003 2.05427 R4 2.86220 0.00000 0.00000 0.00008 0.00008 2.86228 R5 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R6 4.35281 0.00001 0.00000 -0.00578 -0.00578 4.34704 R7 2.61323 -0.00001 0.00000 -0.00019 -0.00019 2.61303 R8 2.86225 0.00001 0.00000 -0.00005 -0.00005 2.86220 R9 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R10 4.34356 0.00001 0.00000 0.00543 0.00543 4.34900 R11 2.05425 0.00000 0.00000 0.00002 0.00002 2.05427 R12 2.07561 0.00000 0.00000 -0.00012 -0.00012 2.07550 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94359 -0.00002 0.00000 -0.00003 -0.00003 2.94356 R15 2.07544 0.00000 0.00000 0.00012 0.00012 2.07555 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R17 2.04366 0.00001 0.00000 -0.00010 -0.00010 2.04356 R18 2.61420 0.00003 0.00000 0.00006 0.00006 2.61426 R19 2.63230 0.00005 0.00000 -0.00034 -0.00034 2.63196 R20 2.04346 -0.00001 0.00000 0.00012 0.00012 2.04358 R21 2.63202 -0.00005 0.00000 0.00047 0.00047 2.63250 R22 2.68535 -0.00025 0.00000 -0.00039 -0.00039 2.68496 R23 2.68342 0.00024 0.00000 0.00024 0.00024 2.68366 R24 2.08728 0.00000 0.00000 0.00006 0.00006 2.08733 R25 2.06656 -0.00001 0.00000 -0.00008 -0.00008 2.06648 A1 2.06926 0.00000 0.00000 -0.00045 -0.00046 2.06880 A2 2.09641 0.00000 0.00000 0.00039 0.00039 2.09680 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09029 A4 2.10727 0.00000 0.00000 -0.00155 -0.00156 2.10571 A5 2.07702 0.00000 0.00000 -0.00002 -0.00002 2.07700 A6 1.69712 0.00001 0.00000 0.00157 0.00158 1.69869 A7 2.02352 0.00000 0.00000 0.00022 0.00023 2.02374 A8 1.64182 0.00001 0.00000 0.00277 0.00277 1.64458 A9 1.73714 0.00000 0.00000 -0.00113 -0.00113 1.73601 A10 2.10493 0.00000 0.00000 0.00154 0.00153 2.10645 A11 2.07676 0.00000 0.00000 0.00008 0.00008 2.07684 A12 1.69959 0.00001 0.00000 -0.00150 -0.00150 1.69810 A13 2.02388 0.00000 0.00000 -0.00023 -0.00023 2.02365 A14 1.64615 -0.00001 0.00000 -0.00271 -0.00271 1.64344 A15 1.73564 0.00000 0.00000 0.00094 0.00094 1.73658 A16 2.06862 0.00000 0.00000 0.00045 0.00045 2.06907 A17 2.09022 0.00000 0.00000 -0.00003 -0.00002 2.09019 A18 2.09696 0.00000 0.00000 -0.00040 -0.00039 2.09657 A19 1.92226 0.00000 0.00000 0.00056 0.00057 1.92283 A20 1.88660 0.00000 0.00000 -0.00086 -0.00085 1.88575 A21 1.96918 0.00000 0.00000 0.00009 0.00006 1.96924 A22 1.83790 0.00000 0.00000 0.00044 0.00043 1.83834 A23 1.93675 0.00000 0.00000 -0.00012 -0.00011 1.93664 A24 1.90573 0.00000 0.00000 -0.00012 -0.00011 1.90562 A25 1.96914 0.00001 0.00000 -0.00003 -0.00005 1.96909 A26 1.92315 0.00000 0.00000 -0.00056 -0.00055 1.92260 A27 1.88540 0.00000 0.00000 0.00081 0.00082 1.88622 A28 1.93655 0.00000 0.00000 0.00013 0.00014 1.93669 A29 1.90563 0.00000 0.00000 0.00004 0.00005 1.90568 A30 1.83855 0.00000 0.00000 -0.00040 -0.00040 1.83815 A31 1.54842 -0.00002 0.00000 -0.00273 -0.00273 1.54569 A32 1.86944 0.00001 0.00000 -0.00135 -0.00136 1.86808 A33 1.78294 0.00004 0.00000 0.00180 0.00180 1.78475 A34 2.21979 0.00002 0.00000 0.00108 0.00108 2.22086 A35 2.03253 0.00001 0.00000 0.00046 0.00046 2.03299 A36 1.90174 -0.00004 0.00000 -0.00009 -0.00009 1.90165 A37 1.86736 -0.00001 0.00000 0.00136 0.00136 1.86871 A38 1.54392 0.00001 0.00000 0.00253 0.00254 1.54645 A39 1.78596 0.00000 0.00000 -0.00168 -0.00167 1.78429 A40 2.22198 -0.00002 0.00000 -0.00101 -0.00101 2.22097 A41 1.90132 0.00004 0.00000 -0.00009 -0.00009 1.90124 A42 2.03303 -0.00002 0.00000 -0.00029 -0.00029 2.03274 A43 1.84678 0.00006 0.00000 -0.00025 -0.00025 1.84653 A44 1.84752 -0.00007 0.00000 -0.00052 -0.00052 1.84700 A45 1.87252 0.00002 0.00000 -0.00013 -0.00013 1.87239 A46 1.91818 -0.00005 0.00000 -0.00012 -0.00012 1.91806 A47 1.91173 0.00003 0.00000 0.00007 0.00007 1.91180 A48 1.91784 0.00004 0.00000 0.00016 0.00016 1.91800 A49 1.91268 -0.00004 0.00000 -0.00013 -0.00013 1.91255 A50 1.93001 0.00001 0.00000 0.00014 0.00014 1.93015 D1 -0.57890 -0.00001 0.00000 -0.00244 -0.00244 -0.58133 D2 2.98643 0.00000 0.00000 0.00109 0.00109 2.98752 D3 1.15131 0.00000 0.00000 0.00147 0.00147 1.15278 D4 2.81183 0.00000 0.00000 -0.00214 -0.00214 2.80969 D5 0.09397 0.00001 0.00000 0.00139 0.00139 0.09536 D6 -1.74114 0.00001 0.00000 0.00177 0.00176 -1.73938 D7 0.00086 0.00001 0.00000 -0.00150 -0.00150 -0.00064 D8 -2.89191 0.00000 0.00000 -0.00157 -0.00157 -2.89348 D9 2.89421 0.00000 0.00000 -0.00174 -0.00174 2.89248 D10 0.00144 0.00000 0.00000 -0.00181 -0.00181 -0.00036 D11 2.71730 0.00001 0.00000 0.01074 0.01074 2.72804 D12 -1.56652 0.00001 0.00000 0.01108 0.01108 -1.55544 D13 0.54260 0.00001 0.00000 0.01040 0.01040 0.55301 D14 -0.83568 0.00000 0.00000 0.00727 0.00727 -0.82841 D15 1.16368 0.00000 0.00000 0.00762 0.00762 1.17130 D16 -3.01038 0.00000 0.00000 0.00694 0.00694 -3.00344 D17 0.95610 0.00000 0.00000 0.00746 0.00746 0.96357 D18 2.95546 0.00000 0.00000 0.00781 0.00781 2.96328 D19 -1.21859 0.00000 0.00000 0.00713 0.00713 -1.21146 D20 -0.99960 -0.00001 0.00000 0.00426 0.00427 -0.99533 D21 3.03662 0.00001 0.00000 0.00411 0.00411 3.04073 D22 0.99820 0.00003 0.00000 0.00396 0.00396 1.00216 D23 1.12456 -0.00001 0.00000 0.00348 0.00347 1.12803 D24 -1.12241 0.00001 0.00000 0.00332 0.00332 -1.11909 D25 3.12236 0.00003 0.00000 0.00317 0.00316 3.12552 D26 -3.11366 -0.00001 0.00000 0.00414 0.00414 -3.10952 D27 0.92256 0.00001 0.00000 0.00399 0.00398 0.92654 D28 -1.11586 0.00002 0.00000 0.00383 0.00383 -1.11203 D29 0.58285 -0.00001 0.00000 -0.00228 -0.00228 0.58057 D30 -2.80855 0.00000 0.00000 -0.00215 -0.00216 -2.81071 D31 -2.98828 0.00000 0.00000 0.00129 0.00129 -2.98699 D32 -0.09650 0.00001 0.00000 0.00141 0.00141 -0.09509 D33 -1.15350 0.00000 0.00000 0.00151 0.00151 -1.15199 D34 1.73828 0.00000 0.00000 0.00163 0.00163 1.73991 D35 -0.55819 0.00000 0.00000 0.01026 0.01026 -0.54793 D36 -2.73328 0.00001 0.00000 0.01053 0.01054 -2.72274 D37 1.54997 0.00000 0.00000 0.01085 0.01085 1.56082 D38 3.00055 0.00000 0.00000 0.00674 0.00674 3.00729 D39 0.82546 0.00000 0.00000 0.00701 0.00702 0.83248 D40 -1.17447 -0.00001 0.00000 0.00733 0.00732 -1.16715 D41 1.20816 0.00001 0.00000 0.00712 0.00712 1.21527 D42 -0.96693 0.00001 0.00000 0.00739 0.00739 -0.95954 D43 -2.96687 0.00000 0.00000 0.00771 0.00770 -2.95916 D44 -3.04293 0.00001 0.00000 0.00409 0.00409 -3.03884 D45 0.99351 -0.00001 0.00000 0.00425 0.00425 0.99776 D46 -1.00423 0.00002 0.00000 0.00408 0.00408 -1.00015 D47 1.11724 0.00001 0.00000 0.00330 0.00331 1.12055 D48 -1.12951 -0.00001 0.00000 0.00347 0.00347 -1.12604 D49 -3.12725 0.00002 0.00000 0.00330 0.00330 -3.12395 D50 -0.92883 0.00001 0.00000 0.00400 0.00400 -0.92483 D51 3.10760 -0.00001 0.00000 0.00416 0.00416 3.11177 D52 1.10987 0.00002 0.00000 0.00399 0.00399 1.11386 D53 0.00993 -0.00001 0.00000 -0.01326 -0.01326 -0.00333 D54 2.17768 -0.00001 0.00000 -0.01391 -0.01391 2.16376 D55 -2.08665 -0.00001 0.00000 -0.01430 -0.01429 -2.10095 D56 -2.15683 -0.00001 0.00000 -0.01397 -0.01397 -2.17080 D57 0.01092 -0.00001 0.00000 -0.01463 -0.01463 -0.00370 D58 2.02978 -0.00001 0.00000 -0.01501 -0.01501 2.01477 D59 2.10811 -0.00001 0.00000 -0.01436 -0.01437 2.09374 D60 -2.00732 -0.00001 0.00000 -0.01502 -0.01502 -2.02235 D61 0.01153 -0.00001 0.00000 -0.01540 -0.01540 -0.00387 D62 0.00359 0.00001 0.00000 -0.00504 -0.00504 -0.00145 D63 1.77323 0.00001 0.00000 -0.00097 -0.00097 1.77226 D64 -1.91506 0.00001 0.00000 -0.00372 -0.00373 -1.91878 D65 -1.77281 0.00002 0.00000 -0.00075 -0.00075 -1.77356 D66 -0.00317 0.00002 0.00000 0.00332 0.00332 0.00015 D67 2.59173 0.00002 0.00000 0.00056 0.00057 2.59229 D68 1.91994 0.00004 0.00000 -0.00366 -0.00365 1.91629 D69 -2.59360 0.00004 0.00000 0.00042 0.00041 -2.59319 D70 0.00130 0.00003 0.00000 -0.00234 -0.00234 -0.00104 D71 2.16036 0.00000 0.00000 0.00296 0.00296 2.16332 D72 -2.47031 0.00000 0.00000 0.00087 0.00087 -2.46944 D73 0.18650 -0.00001 0.00000 0.00367 0.00367 0.19018 D74 -2.16149 0.00000 0.00000 -0.00064 -0.00063 -2.16213 D75 -0.18873 0.00000 0.00000 0.00008 0.00008 -0.18865 D76 2.47266 -0.00001 0.00000 -0.00260 -0.00261 2.47006 D77 -0.30172 0.00001 0.00000 -0.00366 -0.00366 -0.30538 D78 1.78291 0.00003 0.00000 -0.00361 -0.00361 1.77930 D79 -2.37658 0.00002 0.00000 -0.00346 -0.00346 -2.38004 D80 0.30259 0.00000 0.00000 0.00221 0.00221 0.30480 D81 -1.78226 0.00004 0.00000 0.00234 0.00234 -1.77992 D82 2.37684 0.00002 0.00000 0.00214 0.00214 2.37898 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.024707 0.001800 NO RMS Displacement 0.004981 0.001200 NO Predicted change in Energy=-1.175576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155760 0.079083 0.076646 2 6 0 0.166369 0.739809 -1.094569 3 6 0 0.168059 -1.992955 -1.094397 4 6 0 -0.154473 -1.332335 0.076746 5 1 0 -0.622979 0.618378 0.896765 6 1 0 -0.620436 -1.872279 0.897153 7 6 0 1.175163 0.152737 -2.059892 8 1 0 1.005710 0.546923 -3.070920 9 1 0 2.172183 0.512894 -1.771042 10 6 0 1.174311 -1.404926 -2.061725 11 1 0 1.000682 -1.796605 -3.073052 12 1 0 2.172022 -1.766907 -1.777593 13 1 0 0.031304 -3.072002 -1.146593 14 1 0 0.028288 1.818657 -1.147274 15 6 0 -1.657836 -1.318880 -2.322454 16 1 0 -1.330455 -1.974133 -3.118009 17 6 0 -1.657195 0.064524 -2.323481 18 1 0 -1.329350 0.718391 -3.119993 19 8 0 -2.720828 -1.770251 -1.543908 20 8 0 -2.720945 0.517583 -1.546447 21 6 0 -3.520014 -0.625654 -1.279482 22 1 0 -4.407016 -0.626279 -1.937738 23 1 0 -3.821254 -0.624877 -0.228257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 C 2.401987 2.732764 0.000000 4 C 1.411419 2.401812 1.382758 0.000000 5 H 1.087073 2.145513 3.377799 2.167305 0.000000 6 H 2.167249 3.377724 2.145358 1.087073 2.490658 7 C 2.518248 1.514651 2.559381 2.922087 3.491698 8 H 3.387486 2.155844 3.325550 3.845184 4.289553 9 H 3.003574 2.128942 3.279274 3.497502 3.865391 10 C 2.923013 2.559537 1.514610 2.518729 4.009573 11 H 3.843978 3.323232 2.155665 3.386910 4.922181 12 H 3.502063 3.282193 2.129254 3.006660 4.544646 13 H 3.385357 3.814558 1.088930 2.134832 4.268759 14 H 2.134941 1.088925 3.814540 3.385318 2.458234 15 C 3.156932 3.012246 2.301390 2.831332 3.897085 16 H 3.975101 3.701388 2.518115 3.464288 4.831154 17 C 2.831101 2.300352 3.012544 3.157606 3.427294 18 H 3.464756 2.517932 3.700902 3.975545 4.079622 19 O 3.553281 3.852040 2.932119 3.066670 4.007918 20 O 3.067065 2.930897 3.854023 3.555802 3.221942 21 C 3.695125 3.935493 3.937722 3.696703 3.830990 22 H 4.756938 4.846956 4.848746 4.758233 4.889020 23 H 3.744913 4.302790 4.305398 3.746839 3.611139 6 7 8 9 10 6 H 0.000000 7 C 4.008613 0.000000 8 H 4.923667 1.098305 0.000000 9 H 4.539497 1.098725 1.746854 0.000000 10 C 3.492062 1.557665 2.203773 2.181348 0.000000 11 H 4.289089 2.203831 2.343534 2.898522 1.098336 12 H 3.868228 2.181388 2.895994 2.279810 1.098721 13 H 2.457844 3.541394 4.212970 4.221940 2.218800 14 H 4.268903 2.218892 2.504611 2.586578 3.541339 15 C 3.427582 3.203199 3.337050 4.281179 2.845425 16 H 4.078728 3.452725 3.437384 4.502010 2.777334 17 C 3.898533 2.845964 2.807568 3.894914 3.200817 18 H 4.832349 2.777835 2.341862 3.758009 3.449163 19 O 3.221930 4.375256 4.646304 5.404247 3.946353 20 O 4.011827 3.946694 4.026517 4.898281 4.374308 21 C 3.833975 4.822823 5.006633 5.825721 4.822433 22 H 4.891555 5.637598 5.653151 6.679173 5.636743 23 H 3.614940 5.378080 5.723061 6.292534 5.378266 11 12 13 14 15 11 H 0.000000 12 H 1.746750 0.000000 13 H 2.505510 2.585364 0.000000 14 H 4.210023 4.224827 4.890660 0.000000 15 C 2.803451 3.894280 2.703568 3.750760 0.000000 16 H 2.338319 3.755929 2.635562 4.485001 1.081408 17 C 3.330160 4.279607 3.751519 2.702091 1.383405 18 H 3.428769 4.498705 4.484726 2.635410 2.212340 19 O 4.023507 4.898428 3.070284 4.538195 1.392774 20 O 4.640743 5.404946 4.540912 3.067640 2.259421 21 C 5.002471 5.826650 4.314411 4.310752 2.244116 22 H 5.648168 6.679103 5.128953 5.125862 2.861065 23 H 5.719866 6.294762 4.655530 4.651282 3.089931 16 17 18 19 20 16 H 0.000000 17 C 2.212275 0.000000 18 H 2.692526 1.081414 0.000000 19 O 2.110094 2.259523 3.257851 0.000000 20 O 3.257594 1.393057 2.110191 2.287835 0.000000 21 C 3.161130 2.244187 3.161162 1.420817 1.420131 22 H 3.560194 2.861384 3.560603 2.075333 2.074696 23 H 4.046632 3.090046 4.046738 2.062464 2.062406 21 22 23 21 C 0.000000 22 H 1.104570 0.000000 23 H 1.093535 1.807054 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 0.813004 0.704641 1.467142 2 6 0 1.101803 1.366260 0.287767 3 6 0 1.103953 -1.366503 0.285933 4 6 0 0.814528 -0.706777 1.466194 5 1 0 0.369053 1.243265 2.300520 6 1 0 0.372020 -1.247391 2.299052 7 6 0 2.083018 0.780064 -0.706093 8 1 0 1.885002 1.174936 -1.711648 9 1 0 3.087740 1.140201 -0.445270 10 6 0 2.082374 -0.777598 -0.709018 11 1 0 1.880306 -1.168590 -1.715316 12 1 0 3.087775 -1.139594 -0.453447 13 1 0 0.965958 -2.445538 0.236849 14 1 0 0.962107 2.445119 0.239757 15 6 0 -0.756023 -0.691896 -0.889562 16 1 0 -0.451141 -1.346522 -1.694519 17 6 0 -0.755642 0.691508 -0.889616 18 1 0 -0.450542 1.346003 -1.694605 19 8 0 -1.796518 -1.144020 -0.081618 20 8 0 -1.797089 1.143815 -0.082513 21 6 0 -2.588105 0.000239 0.206102 22 1 0 -3.493351 -0.000083 -0.426830 23 1 0 -2.859524 0.000212 1.265419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537252 0.9990993 0.9274363 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 649.1631159141 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001178 -0.000054 -0.000411 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586195 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000007124 -0.000002923 0.000005322 2 6 -0.000002504 -0.000000671 -0.000011974 3 6 0.000001483 -0.000005532 0.000000186 4 6 -0.000002010 -0.000001176 0.000009779 5 1 0.000000316 -0.000002123 -0.000001081 6 1 0.000000651 -0.000001863 0.000000378 7 6 -0.000001503 0.000003667 -0.000001320 8 1 -0.000005522 -0.000003327 -0.000001609 9 1 0.000000688 0.000001646 -0.000005801 10 6 -0.000002074 0.000007179 -0.000003870 11 1 0.000003995 -0.000001902 -0.000000973 12 1 -0.000000667 0.000004048 0.000005396 13 1 -0.000000374 -0.000000203 -0.000007759 14 1 0.000003521 -0.000000038 0.000002661 15 6 0.000082423 -0.000040903 -0.000019044 16 1 0.000005835 -0.000009797 0.000005993 17 6 -0.000040361 0.000014996 0.000039167 18 1 -0.000015643 -0.000007893 -0.000007573 19 8 -0.000146183 0.000125938 -0.000025282 20 8 0.000090443 0.000142676 -0.000026597 21 6 0.000003007 -0.000211106 0.000035605 22 1 0.000013676 -0.000031468 0.000002588 23 1 0.000003677 0.000020773 0.000005805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211106 RMS 0.000043081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134577 RMS 0.000017337 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00063 0.00162 0.00349 0.00498 Eigenvalues --- 0.01345 0.01459 0.01501 0.01621 0.02295 Eigenvalues --- 0.02440 0.02543 0.02871 0.03187 0.03554 Eigenvalues --- 0.03637 0.04080 0.04362 0.04664 0.05153 Eigenvalues --- 0.05194 0.05474 0.06708 0.07207 0.07467 Eigenvalues --- 0.07506 0.07960 0.08525 0.09069 0.09595 Eigenvalues --- 0.09772 0.10355 0.10660 0.11022 0.11810 Eigenvalues --- 0.11868 0.12664 0.14569 0.18609 0.18941 Eigenvalues --- 0.23248 0.25512 0.25796 0.25893 0.28659 Eigenvalues --- 0.29241 0.29885 0.30415 0.31510 0.31909 Eigenvalues --- 0.31979 0.32789 0.34009 0.35271 0.35274 Eigenvalues --- 0.35973 0.36065 0.38069 0.38793 0.39379 Eigenvalues --- 0.41532 0.41595 0.43846 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56621 0.56360 0.17322 -0.17115 -0.15329 D76 R18 D29 D1 D65 1 0.15155 -0.12112 -0.11633 0.11599 0.11579 RFO step: Lambda0=3.269450901D-09 Lambda=-9.74009131D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198072 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00001 0.00000 0.00001 0.00001 2.61308 R2 2.66720 0.00000 0.00000 0.00003 0.00003 2.66723 R3 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R4 2.86228 0.00000 0.00000 -0.00004 -0.00004 2.86223 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34704 0.00000 0.00000 0.00124 0.00124 4.34827 R7 2.61303 0.00001 0.00000 0.00002 0.00002 2.61306 R8 2.86220 0.00000 0.00000 0.00004 0.00004 2.86224 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R10 4.34900 0.00000 0.00000 -0.00051 -0.00051 4.34848 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.07550 0.00000 0.00000 0.00003 0.00003 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 0.00001 0.00001 2.94357 R15 2.07555 0.00000 0.00000 -0.00003 -0.00003 2.07553 R16 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R17 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04355 R18 2.61426 0.00003 0.00000 -0.00004 -0.00004 2.61422 R19 2.63196 0.00004 0.00000 0.00012 0.00012 2.63208 R20 2.04358 0.00000 0.00000 -0.00003 -0.00003 2.04355 R21 2.63250 -0.00002 0.00000 -0.00053 -0.00053 2.63196 R22 2.68496 -0.00013 0.00000 -0.00100 -0.00100 2.68395 R23 2.68366 0.00013 0.00000 0.00128 0.00128 2.68494 R24 2.08733 -0.00001 0.00000 -0.00011 -0.00011 2.08723 R25 2.06648 0.00000 0.00000 0.00010 0.00010 2.06659 A1 2.06880 0.00000 0.00000 0.00017 0.00017 2.06897 A2 2.09680 0.00000 0.00000 -0.00014 -0.00014 2.09666 A3 2.09029 0.00000 0.00000 -0.00004 -0.00004 2.09024 A4 2.10571 0.00000 0.00000 0.00035 0.00035 2.10606 A5 2.07700 0.00000 0.00000 -0.00010 -0.00010 2.07690 A6 1.69869 0.00000 0.00000 -0.00001 -0.00001 1.69869 A7 2.02374 0.00000 0.00000 -0.00002 -0.00002 2.02372 A8 1.64458 0.00000 0.00000 -0.00074 -0.00074 1.64384 A9 1.73601 0.00000 0.00000 0.00020 0.00020 1.73621 A10 2.10645 0.00000 0.00000 -0.00041 -0.00041 2.10605 A11 2.07684 0.00000 0.00000 0.00016 0.00016 2.07700 A12 1.69810 0.00000 0.00000 0.00035 0.00035 1.69845 A13 2.02365 0.00000 0.00000 -0.00001 -0.00001 2.02365 A14 1.64344 0.00000 0.00000 0.00055 0.00055 1.64399 A15 1.73658 0.00000 0.00000 -0.00031 -0.00031 1.73627 A16 2.06907 0.00000 0.00000 -0.00019 -0.00019 2.06888 A17 2.09019 0.00000 0.00000 0.00008 0.00008 2.09027 A18 2.09657 0.00000 0.00000 0.00014 0.00014 2.09671 A19 1.92283 0.00000 0.00000 -0.00009 -0.00009 1.92275 A20 1.88575 0.00000 0.00000 0.00027 0.00027 1.88602 A21 1.96924 0.00000 0.00000 -0.00011 -0.00011 1.96912 A22 1.83834 0.00000 0.00000 -0.00009 -0.00009 1.83824 A23 1.93664 0.00000 0.00000 0.00002 0.00002 1.93665 A24 1.90562 0.00000 0.00000 0.00002 0.00002 1.90563 A25 1.96909 0.00000 0.00000 0.00012 0.00012 1.96921 A26 1.92260 0.00000 0.00000 0.00015 0.00015 1.92275 A27 1.88622 0.00000 0.00000 -0.00030 -0.00030 1.88592 A28 1.93669 0.00000 0.00000 0.00001 0.00001 1.93669 A29 1.90568 0.00000 0.00000 -0.00008 -0.00008 1.90559 A30 1.83815 0.00000 0.00000 0.00010 0.00010 1.83825 A31 1.54569 0.00000 0.00000 0.00025 0.00025 1.54594 A32 1.86808 0.00000 0.00000 0.00035 0.00035 1.86843 A33 1.78475 0.00002 0.00000 0.00033 0.00033 1.78508 A34 2.22086 0.00001 0.00000 0.00017 0.00017 2.22103 A35 2.03299 0.00001 0.00000 -0.00048 -0.00048 2.03251 A36 1.90165 -0.00002 0.00000 -0.00020 -0.00020 1.90145 A37 1.86871 -0.00001 0.00000 -0.00039 -0.00039 1.86833 A38 1.54645 0.00001 0.00000 -0.00034 -0.00034 1.54611 A39 1.78429 0.00000 0.00000 0.00058 0.00058 1.78487 A40 2.22097 -0.00001 0.00000 -0.00028 -0.00028 2.22069 A41 1.90124 0.00002 0.00000 0.00058 0.00058 1.90182 A42 2.03274 -0.00001 0.00000 -0.00021 -0.00021 2.03254 A43 1.84653 0.00004 0.00000 0.00116 0.00116 1.84769 A44 1.84700 -0.00003 0.00000 0.00031 0.00030 1.84730 A45 1.87239 0.00001 0.00000 0.00036 0.00035 1.87274 A46 1.91806 -0.00004 0.00000 -0.00011 -0.00011 1.91795 A47 1.91180 0.00002 0.00000 0.00061 0.00061 1.91241 A48 1.91800 0.00002 0.00000 -0.00001 -0.00001 1.91799 A49 1.91255 -0.00001 0.00000 -0.00061 -0.00061 1.91194 A50 1.93015 0.00001 0.00000 -0.00022 -0.00022 1.92993 D1 -0.58133 0.00000 0.00000 0.00031 0.00031 -0.58102 D2 2.98752 0.00000 0.00000 -0.00029 -0.00029 2.98723 D3 1.15278 0.00000 0.00000 -0.00049 -0.00049 1.15230 D4 2.80969 0.00000 0.00000 0.00035 0.00035 2.81004 D5 0.09536 0.00000 0.00000 -0.00025 -0.00025 0.09511 D6 -1.73938 0.00000 0.00000 -0.00045 -0.00045 -1.73983 D7 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D8 -2.89348 0.00000 0.00000 0.00047 0.00047 -2.89301 D9 2.89248 0.00000 0.00000 0.00058 0.00058 2.89306 D10 -0.00036 0.00000 0.00000 0.00041 0.00041 0.00005 D11 2.72804 0.00000 0.00000 -0.00264 -0.00264 2.72540 D12 -1.55544 0.00000 0.00000 -0.00264 -0.00264 -1.55808 D13 0.55301 0.00000 0.00000 -0.00251 -0.00251 0.55050 D14 -0.82841 0.00000 0.00000 -0.00208 -0.00208 -0.83049 D15 1.17130 0.00000 0.00000 -0.00209 -0.00209 1.16921 D16 -3.00344 0.00000 0.00000 -0.00195 -0.00195 -3.00539 D17 0.96357 0.00000 0.00000 -0.00224 -0.00224 0.96133 D18 2.96328 0.00000 0.00000 -0.00224 -0.00224 2.96103 D19 -1.21146 0.00000 0.00000 -0.00211 -0.00211 -1.21357 D20 -0.99533 0.00000 0.00000 -0.00070 -0.00070 -0.99604 D21 3.04073 0.00001 0.00000 -0.00019 -0.00019 3.04053 D22 1.00216 0.00001 0.00000 0.00005 0.00005 1.00221 D23 1.12803 -0.00001 0.00000 -0.00050 -0.00050 1.12754 D24 -1.11909 0.00000 0.00000 0.00002 0.00001 -1.11908 D25 3.12552 0.00001 0.00000 0.00026 0.00026 3.12578 D26 -3.10952 -0.00001 0.00000 -0.00065 -0.00065 -3.11017 D27 0.92654 0.00000 0.00000 -0.00014 -0.00014 0.92640 D28 -1.11203 0.00001 0.00000 0.00011 0.00011 -1.11192 D29 0.58057 0.00000 0.00000 0.00046 0.00046 0.58103 D30 -2.81071 0.00000 0.00000 0.00062 0.00062 -2.81009 D31 -2.98699 0.00000 0.00000 -0.00021 -0.00021 -2.98720 D32 -0.09509 0.00000 0.00000 -0.00005 -0.00005 -0.09514 D33 -1.15199 0.00000 0.00000 -0.00032 -0.00032 -1.15231 D34 1.73991 0.00000 0.00000 -0.00016 -0.00016 1.73976 D35 -0.54793 0.00000 0.00000 -0.00265 -0.00265 -0.55058 D36 -2.72274 0.00000 0.00000 -0.00286 -0.00286 -2.72560 D37 1.56082 0.00000 0.00000 -0.00288 -0.00288 1.55794 D38 3.00729 0.00000 0.00000 -0.00204 -0.00204 3.00525 D39 0.83248 0.00000 0.00000 -0.00225 -0.00225 0.83022 D40 -1.16715 0.00000 0.00000 -0.00228 -0.00228 -1.16942 D41 1.21527 0.00000 0.00000 -0.00197 -0.00197 1.21330 D42 -0.95954 0.00000 0.00000 -0.00218 -0.00218 -0.96172 D43 -2.95916 0.00000 0.00000 -0.00220 -0.00221 -2.96137 D44 -3.03884 0.00000 0.00000 -0.00047 -0.00047 -3.03931 D45 0.99776 -0.00001 0.00000 -0.00083 -0.00083 0.99694 D46 -1.00015 0.00001 0.00000 -0.00088 -0.00088 -1.00103 D47 1.12055 0.00001 0.00000 -0.00023 -0.00023 1.12032 D48 -1.12604 0.00000 0.00000 -0.00058 -0.00058 -1.12662 D49 -3.12395 0.00001 0.00000 -0.00063 -0.00063 -3.12458 D50 -0.92483 0.00000 0.00000 -0.00029 -0.00029 -0.92512 D51 3.11177 0.00000 0.00000 -0.00064 -0.00064 3.11113 D52 1.11386 0.00001 0.00000 -0.00070 -0.00070 1.11316 D53 -0.00333 0.00000 0.00000 0.00337 0.00337 0.00004 D54 2.16376 0.00000 0.00000 0.00366 0.00366 2.16742 D55 -2.10095 0.00000 0.00000 0.00373 0.00373 -2.09722 D56 -2.17080 0.00000 0.00000 0.00355 0.00356 -2.16724 D57 -0.00370 0.00000 0.00000 0.00384 0.00384 0.00014 D58 2.01477 0.00000 0.00000 0.00391 0.00392 2.01869 D59 2.09374 0.00000 0.00000 0.00365 0.00365 2.09740 D60 -2.02235 0.00000 0.00000 0.00394 0.00394 -2.01841 D61 -0.00387 0.00000 0.00000 0.00401 0.00401 0.00014 D62 -0.00145 0.00001 0.00000 0.00099 0.00099 -0.00046 D63 1.77226 0.00001 0.00000 0.00007 0.00007 1.77233 D64 -1.91878 0.00001 0.00000 0.00025 0.00024 -1.91854 D65 -1.77356 0.00000 0.00000 0.00028 0.00028 -1.77328 D66 0.00015 0.00000 0.00000 -0.00063 -0.00063 -0.00048 D67 2.59229 0.00000 0.00000 -0.00046 -0.00046 2.59183 D68 1.91629 0.00002 0.00000 0.00145 0.00145 1.91774 D69 -2.59319 0.00002 0.00000 0.00053 0.00053 -2.59266 D70 -0.00104 0.00002 0.00000 0.00070 0.00070 -0.00034 D71 2.16332 -0.00001 0.00000 -0.00366 -0.00366 2.15966 D72 -2.46944 0.00000 0.00000 -0.00333 -0.00333 -2.47277 D73 0.19018 -0.00001 0.00000 -0.00413 -0.00413 0.18604 D74 -2.16213 0.00001 0.00000 0.00317 0.00317 -2.15896 D75 -0.18865 0.00001 0.00000 0.00323 0.00323 -0.18542 D76 2.47006 0.00000 0.00000 0.00332 0.00332 2.47337 D77 -0.30538 0.00002 0.00000 0.00615 0.00615 -0.29923 D78 1.77930 0.00002 0.00000 0.00628 0.00628 1.78559 D79 -2.38004 0.00002 0.00000 0.00634 0.00634 -2.37370 D80 0.30480 -0.00001 0.00000 -0.00583 -0.00583 0.29897 D81 -1.77992 0.00002 0.00000 -0.00590 -0.00590 -1.78582 D82 2.37898 0.00001 0.00000 -0.00523 -0.00523 2.37375 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010923 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-4.851361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156217 0.078913 0.076548 2 6 0 0.166556 0.739797 -1.094410 3 6 0 0.166982 -1.992972 -1.094716 4 6 0 -0.156001 -1.332523 0.076413 5 1 0 -0.623203 0.618392 0.896689 6 1 0 -0.622858 -1.872324 0.896414 7 6 0 1.174691 0.152549 -2.060279 8 1 0 1.003614 0.545533 -3.071519 9 1 0 2.171861 0.513737 -1.773248 10 6 0 1.174934 -1.405120 -2.060412 11 1 0 1.004122 -1.798026 -3.071726 12 1 0 2.172193 -1.766005 -1.773297 13 1 0 0.029749 -3.071929 -1.147488 14 1 0 0.028961 1.818725 -1.146767 15 6 0 -1.657356 -1.318266 -2.324233 16 1 0 -1.329401 -1.973090 -3.119891 17 6 0 -1.657269 0.065119 -2.324495 18 1 0 -1.328760 0.719307 -3.120450 19 8 0 -2.721541 -1.770253 -1.547564 20 8 0 -2.721478 0.517997 -1.548492 21 6 0 -3.519182 -0.626321 -1.278481 22 1 0 -4.409376 -0.626672 -1.932318 23 1 0 -3.815474 -0.625670 -0.225794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382784 0.000000 3 C 2.401879 2.732769 0.000000 4 C 1.411436 2.401953 1.382771 0.000000 5 H 1.087081 2.145445 3.377767 2.167302 0.000000 6 H 2.167316 3.377829 2.145460 1.087079 2.490716 7 C 2.518485 1.514628 2.559502 2.922607 3.491861 8 H 3.387221 2.155775 3.324412 3.844643 4.289350 9 H 3.005123 2.129125 3.280784 3.499838 3.866769 10 C 2.922483 2.559424 1.514631 2.518467 4.009032 11 H 3.844596 3.324431 2.155778 3.387235 4.922965 12 H 3.499592 3.280627 2.129052 3.004967 4.541852 13 H 3.385358 3.814549 1.088928 2.134941 4.268896 14 H 2.134885 1.088926 3.814551 3.385372 2.458013 15 C 3.157416 3.012432 2.301119 2.831496 3.898007 16 H 3.975462 3.701381 2.518113 3.464615 4.831916 17 C 2.831670 2.301008 3.012638 3.157779 3.428036 18 H 3.464932 2.518179 3.700987 3.975588 4.079877 19 O 3.555002 3.853155 2.932275 3.067720 4.010364 20 O 3.068243 2.931915 3.854099 3.556179 3.223623 21 C 3.693642 3.935076 3.935646 3.693974 3.829800 22 H 4.756338 4.848554 4.848856 4.756514 4.887593 23 H 3.738718 4.298320 4.299359 3.739346 3.605309 6 7 8 9 10 6 H 0.000000 7 C 4.009155 0.000000 8 H 4.923001 1.098322 0.000000 9 H 4.542118 1.098723 1.746803 0.000000 10 C 3.491869 1.557669 2.203800 2.181362 0.000000 11 H 4.289373 2.203830 2.343560 2.897225 1.098321 12 H 3.866649 2.181334 2.897269 2.279743 1.098726 13 H 2.458146 3.541375 4.211454 4.223414 2.218813 14 H 4.268875 2.218861 2.505122 2.586019 3.541352 15 C 3.427788 3.202103 3.333609 4.280506 2.845876 16 H 4.079223 3.451319 3.433477 4.500734 2.777910 17 C 3.898454 2.845602 2.805199 3.894531 3.201986 18 H 4.832188 2.777129 2.339350 3.756536 3.450413 19 O 3.223029 4.375005 4.643499 5.404899 3.947005 20 O 4.011908 3.946595 4.024510 4.898500 4.375210 21 C 3.830324 4.821855 5.004389 5.825161 4.822102 22 H 4.887852 5.639625 5.654406 6.681207 5.639761 23 H 3.606424 5.373333 5.717821 6.288167 5.373782 11 12 13 14 15 11 H 0.000000 12 H 1.746806 0.000000 13 H 2.504980 2.585951 0.000000 14 H 4.211567 4.223301 4.890654 0.000000 15 C 2.805777 3.894798 2.703033 3.751108 0.000000 16 H 2.340577 3.757308 2.635358 4.485112 1.081398 17 C 3.333567 4.280376 3.751326 2.702878 1.383386 18 H 3.432445 4.499808 4.484596 2.635821 2.212158 19 O 4.025470 4.898939 3.069856 4.539456 1.392837 20 O 4.643738 5.405111 4.540663 3.068907 2.259644 21 C 5.004888 5.825416 4.311968 4.311023 2.244722 22 H 5.654758 6.681349 5.128457 5.127952 2.864527 23 H 5.718589 6.288663 4.649671 4.647896 3.088787 16 17 18 19 20 16 H 0.000000 17 C 2.212340 0.000000 18 H 2.692398 1.081400 0.000000 19 O 2.109836 2.259399 3.257563 0.000000 20 O 3.257712 1.392774 2.109797 2.288250 0.000000 21 C 3.162233 2.244761 3.162517 1.420287 1.420810 22 H 3.565027 2.864694 3.565602 2.074753 2.075232 23 H 4.046220 3.088622 4.046201 2.062483 2.062603 21 22 23 21 C 0.000000 22 H 1.104513 0.000000 23 H 1.093590 1.806915 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 0.813235 0.704556 1.467310 2 6 0 1.102347 1.366211 0.288023 3 6 0 1.103116 -1.366557 0.286004 4 6 0 0.813628 -0.706879 1.466291 5 1 0 0.369793 1.243460 2.300789 6 1 0 0.370451 -1.247255 2.298955 7 6 0 2.082561 0.779708 -0.706610 8 1 0 1.882622 1.173292 -1.712308 9 1 0 3.087476 1.140865 -0.447951 10 6 0 2.083000 -0.777960 -0.707719 11 1 0 1.883425 -1.170266 -1.713987 12 1 0 3.088100 -1.138877 -0.449429 13 1 0 0.964571 -2.445501 0.236502 14 1 0 0.963175 2.445151 0.240288 15 6 0 -0.755680 -0.691358 -0.890487 16 1 0 -0.450499 -1.345642 -1.695594 17 6 0 -0.755778 0.692027 -0.889891 18 1 0 -0.450221 1.346755 -1.694496 19 8 0 -1.797190 -1.143981 -0.084023 20 8 0 -1.797449 1.144269 -0.083528 21 6 0 -2.586968 -0.000333 0.208443 22 1 0 -3.495473 -0.000409 -0.419703 23 1 0 -2.853074 -0.000376 1.269163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532514 0.9990991 0.9274912 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 649.1455626795 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000007 0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586420 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000000416 0.000001764 0.000000341 2 6 0.000004778 0.000001521 0.000002419 3 6 -0.000003878 -0.000002126 -0.000001931 4 6 0.000003632 0.000003506 -0.000001403 5 1 -0.000000880 -0.000000258 -0.000000775 6 1 0.000000774 0.000000489 -0.000000452 7 6 -0.000002935 -0.000005675 -0.000002192 8 1 0.000000799 0.000000784 -0.000000264 9 1 0.000000010 -0.000001390 0.000000518 10 6 0.000003792 -0.000000062 -0.000001122 11 1 -0.000003210 0.000001850 -0.000001718 12 1 -0.000000500 -0.000000995 -0.000004264 13 1 0.000000101 0.000000263 0.000004303 14 1 0.000001434 0.000000435 -0.000004735 15 6 -0.000017013 0.000017118 0.000014470 16 1 0.000000181 0.000008559 -0.000002729 17 6 0.000024014 0.000014448 -0.000027408 18 1 -0.000004863 0.000007385 0.000001495 19 8 0.000065897 -0.000110145 0.000010376 20 8 -0.000063656 -0.000115036 0.000014794 21 6 -0.000008068 0.000165756 0.000002152 22 1 0.000004065 0.000027466 -0.000003116 23 1 -0.000004889 -0.000015657 0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165756 RMS 0.000030788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103624 RMS 0.000013107 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03792 0.00058 0.00160 0.00362 0.00519 Eigenvalues --- 0.01345 0.01450 0.01500 0.01615 0.02316 Eigenvalues --- 0.02444 0.02545 0.02820 0.03196 0.03556 Eigenvalues --- 0.03639 0.04080 0.04362 0.04671 0.05111 Eigenvalues --- 0.05195 0.05467 0.06357 0.07208 0.07457 Eigenvalues --- 0.07507 0.07962 0.08525 0.09049 0.09573 Eigenvalues --- 0.09842 0.10435 0.10664 0.11041 0.11811 Eigenvalues --- 0.11868 0.12670 0.14570 0.18611 0.18914 Eigenvalues --- 0.23261 0.25505 0.25797 0.25893 0.28661 Eigenvalues --- 0.29269 0.29886 0.30416 0.31511 0.31908 Eigenvalues --- 0.31963 0.32797 0.34009 0.35271 0.35274 Eigenvalues --- 0.35973 0.36065 0.38090 0.38794 0.39398 Eigenvalues --- 0.41534 0.41598 0.43846 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.56634 0.56102 -0.17611 0.17423 0.15393 D72 R18 D63 D29 D65 1 -0.15307 -0.12053 -0.11654 -0.11551 0.11483 RFO step: Lambda0=2.660024978D-13 Lambda=-2.71459581D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065537 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34827 0.00000 0.00000 0.00015 0.00015 4.34842 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34848 0.00000 0.00000 -0.00021 -0.00021 4.34827 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94356 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R18 2.61422 0.00000 0.00000 0.00002 0.00002 2.61424 R19 2.63208 0.00001 0.00000 0.00004 0.00004 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R21 2.63196 0.00001 0.00000 0.00014 0.00014 2.63210 R22 2.68395 0.00010 0.00000 0.00053 0.00053 2.68448 R23 2.68494 -0.00010 0.00000 -0.00061 -0.00061 2.68433 R24 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 R25 2.06659 0.00000 0.00000 -0.00003 -0.00003 2.06656 A1 2.06897 0.00000 0.00000 -0.00003 -0.00003 2.06894 A2 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10606 0.00000 0.00000 0.00003 0.00003 2.10609 A5 2.07690 0.00000 0.00000 0.00005 0.00005 2.07695 A6 1.69869 0.00000 0.00000 -0.00021 -0.00021 1.69848 A7 2.02372 0.00000 0.00000 -0.00005 -0.00005 2.02368 A8 1.64384 0.00000 0.00000 0.00005 0.00005 1.64390 A9 1.73621 0.00000 0.00000 0.00008 0.00008 1.73629 A10 2.10605 0.00000 0.00000 -0.00001 -0.00001 2.10604 A11 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07695 A12 1.69845 0.00000 0.00000 0.00009 0.00009 1.69854 A13 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 A14 1.64399 0.00000 0.00000 -0.00002 -0.00002 1.64397 A15 1.73627 0.00000 0.00000 -0.00003 -0.00003 1.73623 A16 2.06888 0.00000 0.00000 0.00005 0.00005 2.06893 A17 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09025 A18 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09669 A19 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A20 1.88602 0.00000 0.00000 -0.00004 -0.00004 1.88598 A21 1.96912 0.00000 0.00000 0.00005 0.00005 1.96917 A22 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83824 A23 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A24 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A25 1.96921 0.00000 0.00000 -0.00004 -0.00004 1.96918 A26 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A27 1.88592 0.00000 0.00000 0.00004 0.00004 1.88596 A28 1.93669 0.00000 0.00000 -0.00003 -0.00003 1.93666 A29 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A30 1.83825 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.54594 0.00000 0.00000 0.00012 0.00012 1.54606 A32 1.86843 0.00000 0.00000 -0.00004 -0.00004 1.86839 A33 1.78508 0.00000 0.00000 -0.00024 -0.00024 1.78484 A34 2.22103 -0.00001 0.00000 -0.00018 -0.00018 2.22086 A35 2.03251 0.00000 0.00000 0.00010 0.00010 2.03261 A36 1.90145 0.00001 0.00000 0.00015 0.00015 1.90160 A37 1.86833 0.00000 0.00000 0.00005 0.00005 1.86837 A38 1.54611 0.00000 0.00000 -0.00010 -0.00010 1.54601 A39 1.78487 0.00001 0.00000 0.00003 0.00003 1.78490 A40 2.22069 0.00001 0.00000 0.00022 0.00022 2.22091 A41 1.90182 -0.00001 0.00000 -0.00027 -0.00027 1.90155 A42 2.03254 0.00000 0.00000 0.00008 0.00008 2.03262 A43 1.84769 -0.00003 0.00000 -0.00045 -0.00046 1.84723 A44 1.84730 0.00004 0.00000 0.00000 0.00000 1.84730 A45 1.87274 0.00000 0.00000 -0.00011 -0.00011 1.87263 A46 1.91795 0.00002 0.00000 0.00002 0.00002 1.91797 A47 1.91241 -0.00001 0.00000 -0.00025 -0.00025 1.91216 A48 1.91799 -0.00003 0.00000 -0.00005 -0.00005 1.91794 A49 1.91194 0.00002 0.00000 0.00030 0.00030 1.91224 A50 1.92993 0.00000 0.00000 0.00009 0.00009 1.93002 D1 -0.58102 0.00000 0.00000 0.00007 0.00007 -0.58095 D2 2.98723 0.00000 0.00000 -0.00002 -0.00002 2.98722 D3 1.15230 0.00000 0.00000 0.00001 0.00001 1.15230 D4 2.81004 0.00000 0.00000 0.00015 0.00015 2.81019 D5 0.09511 0.00000 0.00000 0.00007 0.00007 0.09518 D6 -1.73983 0.00000 0.00000 0.00009 0.00009 -1.73974 D7 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D8 -2.89301 0.00000 0.00000 0.00005 0.00005 -2.89296 D9 2.89306 0.00000 0.00000 -0.00003 -0.00003 2.89303 D10 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D11 2.72540 0.00000 0.00000 -0.00013 -0.00013 2.72527 D12 -1.55808 0.00000 0.00000 -0.00016 -0.00016 -1.55825 D13 0.55050 0.00000 0.00000 -0.00018 -0.00018 0.55032 D14 -0.83049 0.00000 0.00000 -0.00002 -0.00002 -0.83051 D15 1.16921 0.00000 0.00000 -0.00006 -0.00006 1.16915 D16 -3.00539 0.00000 0.00000 -0.00007 -0.00007 -3.00546 D17 0.96133 0.00000 0.00000 0.00008 0.00008 0.96141 D18 2.96103 0.00000 0.00000 0.00004 0.00004 2.96108 D19 -1.21357 0.00000 0.00000 0.00003 0.00003 -1.21354 D20 -0.99604 0.00000 0.00000 -0.00058 -0.00058 -0.99662 D21 3.04053 -0.00001 0.00000 -0.00079 -0.00079 3.03975 D22 1.00221 -0.00001 0.00000 -0.00085 -0.00085 1.00136 D23 1.12754 0.00000 0.00000 -0.00057 -0.00057 1.12696 D24 -1.11908 -0.00001 0.00000 -0.00078 -0.00078 -1.11986 D25 3.12578 -0.00001 0.00000 -0.00084 -0.00084 3.12494 D26 -3.11017 0.00000 0.00000 -0.00060 -0.00060 -3.11076 D27 0.92640 0.00000 0.00000 -0.00080 -0.00080 0.92560 D28 -1.11192 -0.00001 0.00000 -0.00086 -0.00086 -1.11279 D29 0.58103 0.00000 0.00000 -0.00003 -0.00003 0.58100 D30 -2.81009 0.00000 0.00000 -0.00003 -0.00003 -2.81012 D31 -2.98720 0.00000 0.00000 -0.00006 -0.00006 -2.98726 D32 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D33 -1.15231 0.00000 0.00000 -0.00006 -0.00006 -1.15237 D34 1.73976 0.00000 0.00000 -0.00006 -0.00006 1.73970 D35 -0.55058 0.00000 0.00000 -0.00008 -0.00008 -0.55066 D36 -2.72560 0.00000 0.00000 -0.00001 -0.00001 -2.72561 D37 1.55794 0.00000 0.00000 -0.00004 -0.00004 1.55790 D38 3.00525 0.00000 0.00000 -0.00003 -0.00003 3.00521 D39 0.83022 0.00000 0.00000 0.00004 0.00004 0.83026 D40 -1.16942 0.00000 0.00000 0.00001 0.00001 -1.16941 D41 1.21330 0.00000 0.00000 0.00001 0.00001 1.21331 D42 -0.96172 0.00000 0.00000 0.00008 0.00008 -0.96164 D43 -2.96137 0.00000 0.00000 0.00005 0.00005 -2.96131 D44 -3.03931 0.00000 0.00000 -0.00070 -0.00070 -3.04001 D45 0.99694 0.00000 0.00000 -0.00054 -0.00054 0.99639 D46 -1.00103 -0.00001 0.00000 -0.00059 -0.00059 -1.00162 D47 1.12032 0.00000 0.00000 -0.00070 -0.00070 1.11962 D48 -1.12662 0.00000 0.00000 -0.00055 -0.00055 -1.12716 D49 -3.12458 -0.00001 0.00000 -0.00059 -0.00059 -3.12517 D50 -0.92512 0.00000 0.00000 -0.00073 -0.00073 -0.92586 D51 3.11113 0.00000 0.00000 -0.00058 -0.00058 3.11054 D52 1.11316 -0.00001 0.00000 -0.00062 -0.00062 1.11254 D53 0.00004 0.00000 0.00000 0.00018 0.00018 0.00022 D54 2.16742 0.00000 0.00000 0.00013 0.00013 2.16755 D55 -2.09722 0.00000 0.00000 0.00013 0.00013 -2.09708 D56 -2.16724 0.00000 0.00000 0.00015 0.00015 -2.16709 D57 0.00014 0.00000 0.00000 0.00010 0.00010 0.00024 D58 2.01869 0.00000 0.00000 0.00010 0.00010 2.01879 D59 2.09740 0.00000 0.00000 0.00016 0.00016 2.09755 D60 -2.01841 0.00000 0.00000 0.00010 0.00010 -2.01831 D61 0.00014 0.00000 0.00000 0.00011 0.00011 0.00025 D62 -0.00046 0.00000 0.00000 0.00059 0.00059 0.00013 D63 1.77233 0.00000 0.00000 0.00060 0.00060 1.77293 D64 -1.91854 0.00000 0.00000 0.00066 0.00066 -1.91788 D65 -1.77328 0.00000 0.00000 0.00055 0.00055 -1.77272 D66 -0.00048 0.00000 0.00000 0.00056 0.00056 0.00008 D67 2.59183 0.00000 0.00000 0.00062 0.00062 2.59245 D68 1.91774 0.00000 0.00000 0.00036 0.00036 1.91810 D69 -2.59266 0.00000 0.00000 0.00037 0.00037 -2.59229 D70 -0.00034 0.00000 0.00000 0.00042 0.00042 0.00008 D71 2.15966 0.00000 0.00000 0.00067 0.00067 2.16033 D72 -2.47277 0.00000 0.00000 0.00071 0.00071 -2.47206 D73 0.18604 0.00000 0.00000 0.00077 0.00077 0.18682 D74 -2.15896 -0.00001 0.00000 -0.00151 -0.00151 -2.16047 D75 -0.18542 -0.00001 0.00000 -0.00155 -0.00155 -0.18697 D76 2.47337 -0.00001 0.00000 -0.00143 -0.00143 2.47194 D77 -0.29923 0.00000 0.00000 -0.00173 -0.00173 -0.30096 D78 1.78559 -0.00002 0.00000 -0.00185 -0.00185 1.78374 D79 -2.37370 -0.00001 0.00000 -0.00189 -0.00189 -2.37559 D80 0.29897 0.00001 0.00000 0.00205 0.00205 0.30102 D81 -1.78582 -0.00001 0.00000 0.00211 0.00211 -1.78370 D82 2.37375 0.00000 0.00000 0.00185 0.00185 2.37560 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003701 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-1.357377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155714 0.079208 0.076605 2 6 0 0.166984 0.739930 -1.094451 3 6 0 0.166912 -1.992851 -1.094577 4 6 0 -0.155779 -1.332227 0.076534 5 1 0 -0.622512 0.618814 0.896765 6 1 0 -0.622643 -1.871876 0.896629 7 6 0 1.174754 0.152393 -2.060526 8 1 0 1.003451 0.545293 -3.071760 9 1 0 2.172043 0.513499 -1.773804 10 6 0 1.174834 -1.405270 -2.060471 11 1 0 1.003810 -1.798246 -3.071721 12 1 0 2.172089 -1.766256 -1.773476 13 1 0 0.029478 -3.071789 -1.147163 14 1 0 0.029609 1.818882 -1.146924 15 6 0 -1.657349 -1.318116 -2.323981 16 1 0 -1.329242 -1.972509 -3.119937 17 6 0 -1.657430 0.065278 -2.323820 18 1 0 -1.329474 0.719940 -3.119617 19 8 0 -2.721319 -1.770668 -1.547311 20 8 0 -2.721398 0.517456 -1.546948 21 6 0 -3.519499 -0.626627 -1.278819 22 1 0 -4.408622 -0.626518 -1.934133 23 1 0 -3.817433 -0.626843 -0.226612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401913 2.732781 0.000000 4 C 1.411435 2.401920 1.382771 0.000000 5 H 1.087078 2.145441 3.377785 2.167298 0.000000 6 H 2.167301 3.377788 2.145445 1.087078 2.490691 7 C 2.518497 1.514628 2.559467 2.922574 3.491888 8 H 3.387197 2.155762 3.324338 3.844562 4.289331 9 H 3.005175 2.129097 3.280807 3.499888 3.866855 10 C 2.922520 2.559460 1.514632 2.518463 4.009066 11 H 3.844644 3.324486 2.155775 3.387230 4.923006 12 H 3.499600 3.280623 2.129081 3.004977 4.541866 13 H 3.385364 3.814563 1.088926 2.134907 4.268874 14 H 2.134908 1.088927 3.814564 3.385367 2.458067 15 C 3.157568 3.012555 2.301005 2.831498 3.898178 16 H 3.975499 3.701164 2.518128 3.464737 4.832010 17 C 2.831499 2.301085 3.012500 3.157479 3.427773 18 H 3.464691 2.518151 3.701241 3.975466 4.079380 19 O 3.555485 3.853632 2.931929 3.067751 4.011000 20 O 3.067690 2.932064 3.853390 3.555196 3.222938 21 C 3.694649 3.935941 3.935751 3.694518 3.831034 22 H 4.756926 4.848548 4.848425 4.756835 4.888707 23 H 3.741475 4.300790 4.300504 3.741279 3.608484 6 7 8 9 10 6 H 0.000000 7 C 4.009123 0.000000 8 H 4.922907 1.098322 0.000000 9 H 4.542192 1.098724 1.746800 0.000000 10 C 3.491860 1.557662 2.203809 2.181348 0.000000 11 H 4.289356 2.203799 2.343539 2.897158 1.098320 12 H 3.866671 2.181350 2.897329 2.279755 1.098724 13 H 2.458076 3.541361 4.211411 4.223453 2.218842 14 H 4.268869 2.218831 2.505074 2.585929 3.541365 15 C 3.427768 3.201970 3.333366 4.280392 2.845750 16 H 4.079487 3.450732 3.432653 4.500146 2.777521 17 C 3.898031 2.845730 2.805373 3.894649 3.202122 18 H 4.831910 2.777578 2.339943 3.756921 3.451067 19 O 3.222969 4.375035 4.643440 5.404971 3.946753 20 O 4.010580 3.946775 4.024963 4.898698 4.375066 21 C 3.830796 4.822235 5.004509 5.825681 4.822243 22 H 4.888534 5.638862 5.653130 6.680606 5.638918 23 H 3.608110 5.375163 5.719239 6.290311 5.375101 11 12 13 14 15 11 H 0.000000 12 H 1.746808 0.000000 13 H 2.505027 2.586014 0.000000 14 H 4.211594 4.223270 4.890671 0.000000 15 C 2.805603 3.894673 2.702897 3.751273 0.000000 16 H 2.340048 3.756969 2.635597 4.484853 1.081402 17 C 3.333808 4.280492 3.751182 2.703019 1.383394 18 H 3.433332 4.500468 4.484923 2.635583 2.212286 19 O 4.025068 4.898634 3.069188 4.540130 1.392857 20 O 4.643768 5.404893 4.539804 3.069490 2.259492 21 C 5.004749 5.825600 4.311773 4.312085 2.244576 22 H 5.653448 6.680612 5.127904 5.128116 2.863528 23 H 5.719371 6.290105 4.650150 4.650621 3.089138 16 17 18 19 20 16 H 0.000000 17 C 2.212258 0.000000 18 H 2.692449 1.081402 0.000000 19 O 2.109922 2.259540 3.257684 0.000000 20 O 3.257655 1.392847 2.109914 2.288124 0.000000 21 C 3.162015 2.244562 3.161960 1.420566 1.420488 22 H 3.563763 2.863476 3.563632 2.075018 2.074925 23 H 4.046386 3.089162 4.046386 2.062534 2.062523 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093574 1.806968 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 0.813678 0.705890 1.466689 2 6 0 1.102933 1.366415 0.286817 3 6 0 1.102710 -1.366366 0.287113 4 6 0 0.813534 -0.705546 1.466836 5 1 0 0.370452 1.245647 2.299726 6 1 0 0.370183 -1.245043 2.299976 7 6 0 2.082753 0.778672 -0.707473 8 1 0 1.882745 1.171429 -1.713480 9 1 0 3.087822 1.139764 -0.449321 10 6 0 2.082751 -0.778990 -0.707181 11 1 0 1.882979 -1.172110 -1.713091 12 1 0 3.087754 -1.139991 -0.448645 13 1 0 0.963776 -2.445304 0.238627 14 1 0 0.964177 2.445367 0.238112 15 6 0 -0.755783 -0.691712 -0.889948 16 1 0 -0.450509 -1.346245 -1.694824 17 6 0 -0.755785 0.691682 -0.889998 18 1 0 -0.450588 1.346204 -1.694911 19 8 0 -1.797229 -1.144084 -0.083227 20 8 0 -1.797175 1.144040 -0.083213 21 6 0 -2.587379 0.000044 0.207710 22 1 0 -3.494802 0.000105 -0.422019 23 1 0 -2.855229 0.000005 1.267974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533908 0.9990687 0.9274476 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 649.1464379577 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000372 -0.000009 0.000072 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000000801 0.000000186 -0.000001637 2 6 -0.000000007 0.000000617 0.000002193 3 6 0.000002439 -0.000001370 -0.000001444 4 6 0.000000376 0.000000971 0.000001425 5 1 0.000001059 0.000000208 -0.000000031 6 1 0.000000930 0.000000416 -0.000000291 7 6 -0.000000190 -0.000000797 -0.000001305 8 1 -0.000000838 -0.000000309 -0.000001209 9 1 -0.000000271 -0.000000033 -0.000001194 10 6 -0.000001252 0.000000235 -0.000002056 11 1 -0.000000917 -0.000000038 -0.000000922 12 1 0.000000007 0.000000200 -0.000001770 13 1 0.000000385 -0.000000183 -0.000000584 14 1 -0.000000018 -0.000000093 -0.000000500 15 6 -0.000000293 -0.000005877 -0.000002174 16 1 -0.000002339 -0.000000790 0.000000016 17 6 -0.000003067 -0.000002149 0.000001434 18 1 -0.000000002 -0.000001088 0.000000147 19 8 -0.000005821 0.000019670 0.000000490 20 8 0.000008896 0.000018472 0.000005591 21 6 -0.000001010 -0.000025221 0.000001460 22 1 0.000000829 -0.000006210 0.000000807 23 1 0.000000303 0.000003182 0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025221 RMS 0.000004918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016135 RMS 0.000002251 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03773 0.00062 0.00072 0.00365 0.00525 Eigenvalues --- 0.01345 0.01438 0.01501 0.01610 0.02315 Eigenvalues --- 0.02445 0.02547 0.02795 0.03198 0.03558 Eigenvalues --- 0.03641 0.04080 0.04362 0.04681 0.05092 Eigenvalues --- 0.05197 0.05464 0.06250 0.07209 0.07455 Eigenvalues --- 0.07507 0.07961 0.08525 0.09045 0.09569 Eigenvalues --- 0.09957 0.10433 0.10664 0.11084 0.11811 Eigenvalues --- 0.11868 0.12678 0.14570 0.18617 0.18904 Eigenvalues --- 0.23346 0.25505 0.25800 0.25893 0.28662 Eigenvalues --- 0.29285 0.29886 0.30416 0.31511 0.31908 Eigenvalues --- 0.31960 0.32801 0.34011 0.35271 0.35275 Eigenvalues --- 0.35973 0.36065 0.38103 0.38794 0.39410 Eigenvalues --- 0.41536 0.41599 0.43847 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56618 0.56027 -0.17631 0.17543 -0.15402 D76 R18 D29 D63 D65 1 0.15397 -0.12032 -0.11566 -0.11554 0.11483 RFO step: Lambda0=4.321605573D-12 Lambda=-2.70800729D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053246 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34842 0.00000 0.00000 -0.00019 -0.00019 4.34823 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34827 0.00000 0.00000 0.00006 0.00006 4.34833 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R18 2.61424 0.00000 0.00000 0.00004 0.00004 2.61427 R19 2.63212 0.00000 0.00000 0.00004 0.00004 2.63216 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63210 0.00000 0.00000 0.00009 0.00009 2.63219 R22 2.68448 -0.00002 0.00000 -0.00026 -0.00026 2.68422 R23 2.68433 0.00002 0.00000 0.00018 0.00018 2.68451 R24 2.08725 0.00000 0.00000 0.00002 0.00002 2.08727 R25 2.06656 0.00000 0.00000 -0.00003 -0.00003 2.06652 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A5 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A6 1.69848 0.00000 0.00000 -0.00004 -0.00004 1.69844 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64390 0.00000 0.00000 0.00008 0.00008 1.64398 A9 1.73629 0.00000 0.00000 -0.00002 -0.00002 1.73627 A10 2.10604 0.00000 0.00000 0.00005 0.00005 2.10609 A11 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A12 1.69854 0.00000 0.00000 -0.00010 -0.00010 1.69844 A13 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A14 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64392 A15 1.73623 0.00000 0.00000 0.00004 0.00004 1.73627 A16 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A17 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09667 A19 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88598 0.00000 0.00000 -0.00003 -0.00003 1.88596 A21 1.96917 0.00000 0.00000 0.00002 0.00002 1.96919 A22 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92273 A27 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A28 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.54606 0.00000 0.00000 0.00001 0.00001 1.54607 A32 1.86839 0.00000 0.00000 -0.00002 -0.00002 1.86837 A33 1.78484 0.00000 0.00000 -0.00011 -0.00011 1.78473 A34 2.22086 0.00000 0.00000 0.00007 0.00007 2.22093 A35 2.03261 0.00000 0.00000 0.00011 0.00011 2.03273 A36 1.90160 0.00000 0.00000 -0.00011 -0.00011 1.90148 A37 1.86837 0.00000 0.00000 0.00003 0.00003 1.86840 A38 1.54601 0.00000 0.00000 0.00006 0.00006 1.54607 A39 1.78490 0.00000 0.00000 -0.00018 -0.00017 1.78473 A40 2.22091 0.00000 0.00000 -0.00005 -0.00005 2.22086 A41 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A42 2.03262 0.00000 0.00000 0.00010 0.00010 2.03272 A43 1.84723 0.00001 0.00000 -0.00014 -0.00014 1.84709 A44 1.84730 -0.00001 0.00000 -0.00033 -0.00033 1.84697 A45 1.87263 0.00000 0.00000 -0.00010 -0.00010 1.87253 A46 1.91797 -0.00001 0.00000 -0.00007 -0.00007 1.91790 A47 1.91216 0.00000 0.00000 0.00013 0.00013 1.91229 A48 1.91794 0.00001 0.00000 0.00004 0.00004 1.91797 A49 1.91224 0.00000 0.00000 -0.00011 -0.00011 1.91213 A50 1.93002 0.00000 0.00000 0.00010 0.00010 1.93012 D1 -0.58095 0.00000 0.00000 0.00002 0.00002 -0.58094 D2 2.98722 0.00000 0.00000 0.00005 0.00005 2.98727 D3 1.15230 0.00000 0.00000 0.00009 0.00009 1.15239 D4 2.81019 0.00000 0.00000 0.00002 0.00002 2.81021 D5 0.09518 0.00000 0.00000 0.00005 0.00005 0.09523 D6 -1.73974 0.00000 0.00000 0.00009 0.00009 -1.73965 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D8 -2.89296 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D9 2.89303 0.00000 0.00000 -0.00005 -0.00005 2.89298 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 2.72527 0.00000 0.00000 0.00018 0.00018 2.72545 D12 -1.55825 0.00000 0.00000 0.00018 0.00018 -1.55806 D13 0.55032 0.00000 0.00000 0.00018 0.00018 0.55050 D14 -0.83051 0.00000 0.00000 0.00015 0.00015 -0.83036 D15 1.16915 0.00000 0.00000 0.00016 0.00016 1.16931 D16 -3.00546 0.00000 0.00000 0.00015 0.00015 -3.00531 D17 0.96141 0.00000 0.00000 0.00017 0.00017 0.96159 D18 2.96108 0.00000 0.00000 0.00018 0.00018 2.96125 D19 -1.21354 0.00000 0.00000 0.00017 0.00017 -1.21337 D20 -0.99662 0.00000 0.00000 0.00006 0.00006 -0.99656 D21 3.03975 0.00000 0.00000 0.00008 0.00008 3.03983 D22 1.00136 0.00000 0.00000 -0.00002 -0.00002 1.00134 D23 1.12696 0.00000 0.00000 0.00005 0.00005 1.12701 D24 -1.11986 0.00000 0.00000 0.00007 0.00007 -1.11979 D25 3.12494 0.00000 0.00000 -0.00003 -0.00003 3.12491 D26 -3.11076 0.00000 0.00000 0.00006 0.00006 -3.11071 D27 0.92560 0.00000 0.00000 0.00008 0.00008 0.92569 D28 -1.11279 0.00000 0.00000 -0.00002 -0.00002 -1.11281 D29 0.58100 0.00000 0.00000 -0.00009 -0.00009 0.58091 D30 -2.81012 0.00000 0.00000 -0.00012 -0.00012 -2.81025 D31 -2.98726 0.00000 0.00000 0.00003 0.00003 -2.98723 D32 -0.09520 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D33 -1.15237 0.00000 0.00000 0.00001 0.00001 -1.15235 D34 1.73970 0.00000 0.00000 -0.00002 -0.00002 1.73967 D35 -0.55066 0.00000 0.00000 0.00028 0.00028 -0.55038 D36 -2.72561 0.00000 0.00000 0.00028 0.00028 -2.72532 D37 1.55790 0.00000 0.00000 0.00029 0.00029 1.55819 D38 3.00521 0.00000 0.00000 0.00017 0.00017 3.00538 D39 0.83026 0.00000 0.00000 0.00017 0.00017 0.83044 D40 -1.16941 0.00000 0.00000 0.00018 0.00018 -1.16924 D41 1.21331 0.00000 0.00000 0.00014 0.00014 1.21346 D42 -0.96164 0.00000 0.00000 0.00015 0.00015 -0.96149 D43 -2.96131 0.00000 0.00000 0.00015 0.00015 -2.96116 D44 -3.04001 0.00000 0.00000 0.00018 0.00018 -3.03983 D45 0.99639 0.00000 0.00000 0.00010 0.00010 0.99649 D46 -1.00162 0.00000 0.00000 0.00028 0.00028 -1.00133 D47 1.11962 0.00000 0.00000 0.00015 0.00015 1.11977 D48 -1.12716 0.00000 0.00000 0.00007 0.00007 -1.12709 D49 -3.12517 0.00000 0.00000 0.00026 0.00026 -3.12491 D50 -0.92586 0.00000 0.00000 0.00015 0.00015 -0.92571 D51 3.11054 0.00000 0.00000 0.00008 0.00008 3.11062 D52 1.11254 0.00000 0.00000 0.00026 0.00026 1.11280 D53 0.00022 0.00000 0.00000 -0.00030 -0.00030 -0.00008 D54 2.16755 0.00000 0.00000 -0.00031 -0.00031 2.16723 D55 -2.09708 0.00000 0.00000 -0.00032 -0.00032 -2.09740 D56 -2.16709 0.00000 0.00000 -0.00031 -0.00031 -2.16740 D57 0.00024 0.00000 0.00000 -0.00032 -0.00032 -0.00009 D58 2.01879 0.00000 0.00000 -0.00033 -0.00033 2.01846 D59 2.09755 0.00000 0.00000 -0.00032 -0.00032 2.09723 D60 -2.01831 0.00000 0.00000 -0.00034 -0.00034 -2.01864 D61 0.00025 0.00000 0.00000 -0.00034 -0.00034 -0.00009 D62 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D63 1.77293 0.00000 0.00000 -0.00002 -0.00002 1.77291 D64 -1.91788 0.00000 0.00000 0.00009 0.00009 -1.91779 D65 -1.77272 0.00000 0.00000 -0.00013 -0.00013 -1.77285 D66 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D67 2.59245 0.00000 0.00000 0.00006 0.00006 2.59251 D68 1.91810 0.00000 0.00000 -0.00029 -0.00029 1.91781 D69 -2.59229 0.00000 0.00000 -0.00021 -0.00021 -2.59250 D70 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D71 2.16033 0.00000 0.00000 0.00115 0.00115 2.16148 D72 -2.47206 0.00000 0.00000 0.00114 0.00114 -2.47092 D73 0.18682 0.00000 0.00000 0.00127 0.00127 0.18809 D74 -2.16047 0.00000 0.00000 -0.00102 -0.00102 -2.16149 D75 -0.18697 0.00000 0.00000 -0.00108 -0.00108 -0.18804 D76 2.47194 0.00000 0.00000 -0.00103 -0.00103 2.47091 D77 -0.30096 0.00000 0.00000 -0.00195 -0.00195 -0.30291 D78 1.78374 0.00000 0.00000 -0.00201 -0.00201 1.78173 D79 -2.37559 0.00000 0.00000 -0.00184 -0.00184 -2.37743 D80 0.30102 0.00000 0.00000 0.00187 0.00187 0.30289 D81 -1.78370 0.00000 0.00000 0.00200 0.00200 -1.78171 D82 2.37560 0.00000 0.00000 0.00191 0.00191 2.37751 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003549 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.354483D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155447 0.079195 0.076674 2 6 0 0.167066 0.739923 -1.094425 3 6 0 0.167150 -1.992871 -1.094529 4 6 0 -0.155398 -1.332238 0.076617 5 1 0 -0.622195 0.618769 0.896881 6 1 0 -0.622115 -1.871901 0.896784 7 6 0 1.174765 0.152412 -2.060595 8 1 0 1.003450 0.545413 -3.071787 9 1 0 2.172076 0.513446 -1.773855 10 6 0 1.174773 -1.405247 -2.060701 11 1 0 1.003373 -1.798117 -3.071930 12 1 0 2.172115 -1.766308 -1.774103 13 1 0 0.029760 -3.071818 -1.147063 14 1 0 0.029648 1.818869 -1.146897 15 6 0 -1.657451 -1.318158 -2.323500 16 1 0 -1.329620 -1.972662 -3.119483 17 6 0 -1.657480 0.065255 -2.323399 18 1 0 -1.329679 0.719830 -3.119338 19 8 0 -2.721144 -1.770493 -1.546286 20 8 0 -2.721192 0.517510 -1.546139 21 6 0 -3.519769 -0.626620 -1.279133 22 1 0 -4.407826 -0.626669 -1.935909 23 1 0 -3.819311 -0.626619 -0.227401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.401925 2.732794 0.000000 4 C 1.411434 2.401911 1.382772 0.000000 5 H 1.087076 2.145440 3.377787 2.167294 0.000000 6 H 2.167288 3.377772 2.145437 1.087076 2.490671 7 C 2.518481 1.514632 2.559456 2.922533 3.491879 8 H 3.387213 2.155768 3.324430 3.844601 4.289339 9 H 3.005061 2.129079 3.280676 3.499705 3.866765 10 C 2.922572 2.559476 1.514627 2.518495 4.009118 11 H 3.844589 3.324392 2.155762 3.387202 4.922933 12 H 3.499829 3.280759 2.129093 3.005145 4.542127 13 H 3.385368 3.814577 1.088927 2.134904 4.268863 14 H 2.134912 1.088926 3.814579 3.385366 2.458082 15 C 3.157443 3.012506 2.301038 2.831418 3.897987 16 H 3.975452 3.701223 2.518168 3.464679 4.831889 17 C 2.831368 2.300983 3.012521 3.157423 3.427594 18 H 3.464639 2.518119 3.701229 3.975431 4.079309 19 O 3.555017 3.853327 2.931856 3.067399 4.010390 20 O 3.067358 2.931817 3.853373 3.555025 3.222482 21 C 3.695274 3.936281 3.936253 3.695260 3.831706 22 H 4.757254 4.848228 4.848178 4.757230 4.889460 23 H 3.743599 4.302368 4.302375 3.743606 3.610617 6 7 8 9 10 6 H 0.000000 7 C 4.009079 0.000000 8 H 4.922949 1.098320 0.000000 9 H 4.541992 1.098724 1.746807 0.000000 10 C 3.491889 1.557659 2.203797 2.181347 0.000000 11 H 4.289329 2.203800 2.343530 2.897273 1.098320 12 H 3.866847 2.181347 2.897209 2.279754 1.098724 13 H 2.458058 3.541361 4.211532 4.223329 2.218840 14 H 4.268865 2.218832 2.505031 2.585963 3.541366 15 C 3.427649 3.202053 3.333651 4.280439 2.845723 16 H 4.079353 3.450960 3.433102 4.500369 2.777582 17 C 3.897965 2.845747 2.805564 3.894659 3.202037 18 H 4.831869 2.777614 2.340122 3.757020 3.450933 19 O 3.222546 4.374950 4.643617 5.404791 3.946669 20 O 4.010397 3.946700 4.025089 4.898565 4.374964 21 C 3.831675 4.822471 5.004676 5.825941 4.822430 22 H 4.889413 5.638070 5.652071 6.679912 5.638010 23 H 3.610621 5.376643 5.720421 6.291898 5.376627 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 H 2.505065 2.585966 0.000000 14 H 4.211470 4.223393 4.890687 0.000000 15 C 2.805440 3.894644 2.702963 3.751218 0.000000 16 H 2.339996 3.756963 2.635621 4.484909 1.081406 17 C 3.333556 4.280438 3.751236 2.702909 1.383414 18 H 3.432992 4.500345 4.484924 2.635560 2.212282 19 O 4.024969 4.898561 3.069251 4.539811 1.392878 20 O 4.643549 5.404835 4.539854 3.069209 2.259538 21 C 5.004531 5.825927 4.312260 4.312338 2.244360 22 H 5.651894 6.679864 5.127689 5.127803 2.862332 23 H 5.720317 6.291928 4.651894 4.651920 3.089578 16 17 18 19 20 16 H 0.000000 17 C 2.212318 0.000000 18 H 2.692492 1.081407 0.000000 19 O 2.110015 2.259481 3.257664 0.000000 20 O 3.257736 1.392893 2.110023 2.288003 0.000000 21 C 3.161562 2.244393 3.161610 1.420428 1.420581 22 H 3.562008 2.862396 3.562100 2.074857 2.075043 23 H 4.046546 3.089564 4.046541 2.062492 2.062514 21 22 23 21 C 0.000000 22 H 1.104537 0.000000 23 H 1.093556 1.807028 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 0.813717 0.705788 1.466688 2 6 0 1.102882 1.366405 0.286850 3 6 0 1.102893 -1.366390 0.286984 4 6 0 0.813729 -0.705646 1.466755 5 1 0 0.370449 1.245446 2.299764 6 1 0 0.370463 -1.245224 2.299884 7 6 0 2.082740 0.778782 -0.707478 8 1 0 1.882806 1.171699 -1.713435 9 1 0 3.087795 1.139813 -0.449189 10 6 0 2.082705 -0.778877 -0.707447 11 1 0 1.882665 -1.171831 -1.713369 12 1 0 3.087770 -1.139942 -0.449237 13 1 0 0.964040 -2.445337 0.238465 14 1 0 0.964056 2.445350 0.238204 15 6 0 -0.755835 -0.691733 -0.889769 16 1 0 -0.450742 -1.346315 -1.694678 17 6 0 -0.755826 0.691681 -0.889789 18 1 0 -0.450728 1.346177 -1.694768 19 8 0 -1.797053 -1.143970 -0.082641 20 8 0 -1.797038 1.144033 -0.082693 21 6 0 -2.587745 -0.000052 0.206970 22 1 0 -3.494084 -0.000133 -0.424339 23 1 0 -2.857318 0.000049 1.266779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535288 0.9990620 0.9274231 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 649.1503146713 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000004 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586506 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 0.000002205 -0.000000499 0.000000714 2 6 0.000000725 -0.000001823 -0.000003347 3 6 -0.000002913 0.000001165 0.000001048 4 6 0.000001284 -0.000001203 -0.000001103 5 1 0.000001089 -0.000000305 -0.000000236 6 1 0.000001550 -0.000000413 0.000000072 7 6 -0.000000655 0.000001659 -0.000001110 8 1 -0.000001091 0.000000077 -0.000000684 9 1 0.000000110 -0.000000003 -0.000002092 10 6 0.000000742 0.000000390 0.000000092 11 1 -0.000000897 -0.000000111 -0.000001064 12 1 -0.000000538 -0.000000190 -0.000001452 13 1 0.000000921 0.000000091 -0.000000780 14 1 -0.000000456 0.000000056 0.000000414 15 6 0.000002763 0.000010736 0.000007233 16 1 -0.000000919 0.000000494 0.000000663 17 6 0.000002242 0.000005461 -0.000001021 18 1 -0.000000041 0.000001479 0.000001224 19 8 0.000011009 -0.000037733 -0.000000496 20 8 -0.000020545 -0.000035471 -0.000010230 21 6 0.000003329 0.000049584 0.000004452 22 1 -0.000002812 0.000011681 0.000005184 23 1 0.000002898 -0.000005124 0.000002517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049584 RMS 0.000009559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032401 RMS 0.000004398 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03762 0.00049 0.00181 0.00364 0.00522 Eigenvalues --- 0.01345 0.01430 0.01500 0.01607 0.02313 Eigenvalues --- 0.02444 0.02546 0.02781 0.03198 0.03559 Eigenvalues --- 0.03643 0.04080 0.04362 0.04688 0.05080 Eigenvalues --- 0.05198 0.05462 0.06200 0.07210 0.07454 Eigenvalues --- 0.07508 0.07961 0.08525 0.09043 0.09566 Eigenvalues --- 0.10047 0.10431 0.10664 0.11132 0.11811 Eigenvalues --- 0.11868 0.12686 0.14570 0.18624 0.18899 Eigenvalues --- 0.23467 0.25508 0.25810 0.25893 0.28663 Eigenvalues --- 0.29305 0.29886 0.30416 0.31511 0.31909 Eigenvalues --- 0.31961 0.32805 0.34014 0.35271 0.35275 Eigenvalues --- 0.35973 0.36065 0.38109 0.38794 0.39416 Eigenvalues --- 0.41537 0.41601 0.43847 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56591 0.56013 -0.17646 0.17584 -0.15476 D76 R18 D29 D63 D65 1 0.15450 -0.12020 -0.11571 -0.11519 0.11457 RFO step: Lambda0=3.770622703D-12 Lambda=-5.19360686D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042079 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34823 0.00000 0.00000 0.00007 0.00007 4.34830 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34833 0.00000 0.00000 0.00002 0.00002 4.34836 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R18 2.61427 0.00000 0.00000 -0.00003 -0.00003 2.61425 R19 2.63216 0.00001 0.00000 -0.00004 -0.00004 2.63212 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63219 -0.00001 0.00000 -0.00006 -0.00006 2.63212 R22 2.68422 0.00003 0.00000 0.00016 0.00016 2.68438 R23 2.68451 -0.00003 0.00000 -0.00010 -0.00010 2.68441 R24 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R25 2.06652 0.00000 0.00000 0.00003 0.00003 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10607 0.00000 0.00000 -0.00001 -0.00001 2.10606 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 1.69844 0.00000 0.00000 0.00006 0.00006 1.69850 A7 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A8 1.64398 0.00000 0.00000 -0.00003 -0.00003 1.64395 A9 1.73627 0.00000 0.00000 -0.00002 -0.00002 1.73625 A10 2.10609 0.00000 0.00000 -0.00001 -0.00001 2.10608 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A12 1.69844 0.00000 0.00000 0.00004 0.00004 1.69849 A13 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A14 1.64392 0.00000 0.00000 0.00000 0.00000 1.64392 A15 1.73627 0.00000 0.00000 0.00000 0.00000 1.73627 A16 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09667 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00001 0.00001 1.92274 A20 1.88596 0.00000 0.00000 0.00001 0.00001 1.88596 A21 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83824 A31 1.54607 0.00000 0.00000 -0.00004 -0.00004 1.54603 A32 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A33 1.78473 0.00000 0.00000 0.00012 0.00013 1.78485 A34 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A35 2.03273 0.00000 0.00000 -0.00009 -0.00009 2.03264 A36 1.90148 0.00000 0.00000 0.00007 0.00007 1.90155 A37 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86839 A38 1.54607 0.00000 0.00000 -0.00001 -0.00001 1.54606 A39 1.78473 0.00000 0.00000 0.00010 0.00010 1.78483 A40 2.22086 0.00000 0.00000 0.00002 0.00002 2.22088 A41 1.90154 0.00000 0.00000 0.00003 0.00003 1.90156 A42 2.03272 0.00000 0.00000 -0.00008 -0.00008 2.03263 A43 1.84709 -0.00001 0.00000 0.00014 0.00014 1.84723 A44 1.84697 0.00001 0.00000 0.00025 0.00025 1.84722 A45 1.87253 0.00000 0.00000 0.00008 0.00008 1.87261 A46 1.91790 0.00001 0.00000 0.00004 0.00004 1.91795 A47 1.91229 -0.00001 0.00000 -0.00008 -0.00008 1.91221 A48 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A49 1.91213 0.00001 0.00000 0.00006 0.00006 1.91220 A50 1.93012 0.00000 0.00000 -0.00008 -0.00008 1.93004 D1 -0.58094 0.00000 0.00000 -0.00004 -0.00004 -0.58097 D2 2.98727 0.00000 0.00000 -0.00002 -0.00002 2.98725 D3 1.15239 0.00000 0.00000 -0.00004 -0.00004 1.15235 D4 2.81021 0.00000 0.00000 -0.00005 -0.00005 2.81016 D5 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D6 -1.73965 0.00000 0.00000 -0.00004 -0.00004 -1.73969 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D8 -2.89298 0.00000 0.00000 -0.00002 -0.00002 -2.89300 D9 2.89298 0.00000 0.00000 0.00000 0.00000 2.89297 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 2.72545 0.00000 0.00000 0.00004 0.00004 2.72550 D12 -1.55806 0.00000 0.00000 0.00005 0.00005 -1.55801 D13 0.55050 0.00000 0.00000 0.00004 0.00004 0.55055 D14 -0.83036 0.00000 0.00000 0.00002 0.00002 -0.83034 D15 1.16931 0.00000 0.00000 0.00003 0.00003 1.16934 D16 -3.00531 0.00000 0.00000 0.00002 0.00002 -3.00529 D17 0.96159 0.00000 0.00000 -0.00001 -0.00001 0.96158 D18 2.96125 0.00000 0.00000 0.00000 0.00000 2.96125 D19 -1.21337 0.00000 0.00000 -0.00001 -0.00001 -1.21338 D20 -0.99656 0.00000 0.00000 0.00009 0.00009 -0.99647 D21 3.03983 0.00000 0.00000 0.00007 0.00007 3.03991 D22 1.00134 0.00000 0.00000 0.00015 0.00015 1.00149 D23 1.12701 0.00000 0.00000 0.00008 0.00008 1.12709 D24 -1.11979 0.00000 0.00000 0.00007 0.00007 -1.11972 D25 3.12491 0.00000 0.00000 0.00015 0.00015 3.12506 D26 -3.11071 0.00000 0.00000 0.00008 0.00008 -3.11062 D27 0.92569 0.00000 0.00000 0.00007 0.00007 0.92576 D28 -1.11281 0.00000 0.00000 0.00015 0.00015 -1.11266 D29 0.58091 0.00000 0.00000 0.00004 0.00004 0.58095 D30 -2.81025 0.00000 0.00000 0.00005 0.00005 -2.81019 D31 -2.98723 0.00000 0.00000 0.00000 0.00000 -2.98723 D32 -0.09520 0.00000 0.00000 0.00001 0.00001 -0.09519 D33 -1.15235 0.00000 0.00000 0.00002 0.00002 -1.15233 D34 1.73967 0.00000 0.00000 0.00003 0.00003 1.73971 D35 -0.55038 0.00000 0.00000 -0.00003 -0.00003 -0.55041 D36 -2.72532 0.00000 0.00000 -0.00004 -0.00004 -2.72536 D37 1.55819 0.00000 0.00000 -0.00003 -0.00003 1.55815 D38 3.00538 0.00000 0.00000 0.00001 0.00001 3.00539 D39 0.83044 0.00000 0.00000 0.00000 0.00000 0.83044 D40 -1.16924 0.00000 0.00000 0.00000 0.00000 -1.16923 D41 1.21346 0.00000 0.00000 0.00001 0.00001 1.21347 D42 -0.96149 0.00000 0.00000 0.00001 0.00001 -0.96148 D43 -2.96116 0.00000 0.00000 0.00001 0.00001 -2.96115 D44 -3.03983 0.00000 0.00000 0.00000 0.00000 -3.03983 D45 0.99649 0.00000 0.00000 0.00005 0.00005 0.99654 D46 -1.00133 0.00000 0.00000 -0.00009 -0.00009 -1.00142 D47 1.11977 0.00000 0.00000 0.00001 0.00001 1.11978 D48 -1.12709 0.00000 0.00000 0.00006 0.00006 -1.12703 D49 -3.12491 0.00000 0.00000 -0.00008 -0.00008 -3.12499 D50 -0.92571 0.00000 0.00000 0.00002 0.00002 -0.92569 D51 3.11062 0.00000 0.00000 0.00007 0.00007 3.11069 D52 1.11280 0.00000 0.00000 -0.00007 -0.00007 1.11273 D53 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D54 2.16723 0.00000 0.00000 -0.00001 -0.00001 2.16723 D55 -2.09740 0.00000 0.00000 -0.00001 -0.00001 -2.09741 D56 -2.16740 0.00000 0.00000 -0.00001 -0.00001 -2.16741 D57 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D58 2.01846 0.00000 0.00000 -0.00001 -0.00001 2.01845 D59 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 D60 -2.01864 0.00000 0.00000 0.00000 0.00000 -2.01865 D61 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D62 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D63 1.77291 0.00000 0.00000 -0.00009 -0.00009 1.77282 D64 -1.91779 0.00000 0.00000 -0.00019 -0.00019 -1.91799 D65 -1.77285 0.00000 0.00000 -0.00001 -0.00001 -1.77287 D66 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D67 2.59251 0.00000 0.00000 -0.00014 -0.00014 2.59238 D68 1.91781 0.00000 0.00000 0.00011 0.00011 1.91792 D69 -2.59250 0.00000 0.00000 0.00009 0.00009 -2.59240 D70 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D71 2.16148 0.00000 0.00000 -0.00085 -0.00085 2.16063 D72 -2.47092 0.00000 0.00000 -0.00085 -0.00085 -2.47178 D73 0.18809 0.00000 0.00000 -0.00095 -0.00095 0.18714 D74 -2.16149 0.00000 0.00000 0.00090 0.00090 -2.16059 D75 -0.18804 0.00000 0.00000 0.00094 0.00094 -0.18710 D76 2.47091 0.00000 0.00000 0.00088 0.00088 2.47179 D77 -0.30291 0.00000 0.00000 0.00154 0.00154 -0.30137 D78 1.78173 0.00000 0.00000 0.00159 0.00159 1.78332 D79 -2.37743 0.00000 0.00000 0.00147 0.00147 -2.37596 D80 0.30289 0.00000 0.00000 -0.00154 -0.00154 0.30135 D81 -1.78171 -0.00001 0.00000 -0.00163 -0.00163 -1.78333 D82 2.37751 0.00000 0.00000 -0.00155 -0.00155 2.37596 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002868 0.001800 NO RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-2.596659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155721 0.079171 0.076614 2 6 0 0.166921 0.739910 -1.094447 3 6 0 0.167038 -1.992875 -1.094567 4 6 0 -0.155651 -1.332263 0.076553 5 1 0 -0.622569 0.618738 0.896772 6 1 0 -0.622437 -1.871947 0.896669 7 6 0 1.174780 0.152432 -2.060469 8 1 0 1.003623 0.545444 -3.071683 9 1 0 2.172044 0.513467 -1.773568 10 6 0 1.174799 -1.405229 -2.060587 11 1 0 1.003555 -1.798093 -3.071845 12 1 0 2.172101 -1.766283 -1.773842 13 1 0 0.029678 -3.071823 -1.147137 14 1 0 0.029470 1.818851 -1.146929 15 6 0 -1.657393 -1.318187 -2.323827 16 1 0 -1.329401 -1.972699 -3.119735 17 6 0 -1.657412 0.065213 -2.323795 18 1 0 -1.329433 0.719759 -3.119680 19 8 0 -2.721294 -1.770563 -1.546962 20 8 0 -2.721344 0.517537 -1.546936 21 6 0 -3.519548 -0.626543 -1.278877 22 1 0 -4.408463 -0.626561 -1.934477 23 1 0 -3.817793 -0.626556 -0.226762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732785 0.000000 4 C 1.411434 2.401915 1.382772 0.000000 5 H 1.087078 2.145444 3.377785 2.167297 0.000000 6 H 2.167297 3.377784 2.145441 1.087078 2.490685 7 C 2.518476 1.514631 2.559463 2.922538 3.491872 8 H 3.387221 2.155771 3.324443 3.844619 4.289349 9 H 3.005043 2.129085 3.280677 3.499691 3.866738 10 C 2.922560 2.559465 1.514630 2.518489 4.009108 11 H 3.844586 3.324382 2.155767 3.387207 4.922933 12 H 3.499806 3.280751 2.129092 3.005123 4.542101 13 H 3.385367 3.814567 1.088927 2.134909 4.268868 14 H 2.134910 1.088927 3.814567 3.385366 2.458076 15 C 3.157491 3.012518 2.301051 2.831476 3.898051 16 H 3.975467 3.701218 2.518142 3.464694 4.831923 17 C 2.831472 2.301022 3.012531 3.157515 3.427731 18 H 3.464714 2.518143 3.701200 3.975483 4.079429 19 O 3.555233 3.853444 2.931987 3.067643 4.010641 20 O 3.067654 2.931939 3.853512 3.555314 3.222857 21 C 3.694688 3.935894 3.935956 3.694732 3.831014 22 H 4.756927 4.848405 4.848450 4.756960 4.888736 23 H 3.741772 4.300936 4.301022 3.741833 3.608676 6 7 8 9 10 6 H 0.000000 7 C 4.009085 0.000000 8 H 4.922974 1.098320 0.000000 9 H 4.541971 1.098724 1.746806 0.000000 10 C 3.491883 1.557661 2.203801 2.181346 0.000000 11 H 4.289337 2.203803 2.343537 2.897274 1.098321 12 H 3.866812 2.181347 2.897208 2.279751 1.098724 13 H 2.458069 3.541364 4.211540 4.223323 2.218836 14 H 4.268872 2.218838 2.505039 2.585987 3.541361 15 C 3.427737 3.202075 3.333680 4.280460 2.845731 16 H 4.079393 3.450964 3.433126 4.500367 2.777559 17 C 3.898095 2.845744 2.805542 3.894665 3.202014 18 H 4.831960 2.777565 2.340051 3.756982 3.450858 19 O 3.222857 4.375042 4.643670 5.404896 3.946748 20 O 4.010766 3.946745 4.025048 4.898635 4.375019 21 C 3.831094 4.822282 5.004677 5.825682 4.822273 22 H 4.888799 5.638732 5.653097 6.680466 5.638708 23 H 3.608794 5.375415 5.719547 6.290502 5.375427 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 H 2.505060 2.585956 0.000000 14 H 4.211464 4.223396 4.890675 0.000000 15 C 2.805439 3.894650 2.702970 3.751215 0.000000 16 H 2.339971 3.756934 2.635585 4.484902 1.081403 17 C 3.333501 4.280420 3.751238 2.702931 1.383400 18 H 3.432884 4.500269 4.484885 2.635596 2.212276 19 O 4.024988 4.898653 3.069362 4.539893 1.392856 20 O 4.643529 5.404916 4.539985 3.069267 2.259521 21 C 5.004571 5.825707 4.312048 4.311948 2.244530 22 H 5.652966 6.680463 5.127992 5.127916 2.863271 23 H 5.719475 6.290569 4.650748 4.650608 3.089233 16 17 18 19 20 16 H 0.000000 17 C 2.212282 0.000000 18 H 2.692457 1.081403 0.000000 19 O 2.109938 2.259511 3.257671 0.000000 20 O 3.257679 1.392859 2.109937 2.288100 0.000000 21 C 3.161904 2.244534 3.161912 1.420515 1.420530 22 H 3.563360 2.863285 3.563384 2.074957 2.074975 23 H 4.046416 3.089229 4.046415 2.062521 2.062525 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806982 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 0.813601 0.705674 1.466773 2 6 0 1.102800 1.366386 0.286992 3 6 0 1.102867 -1.366398 0.286920 4 6 0 0.813646 -0.705760 1.466737 5 1 0 0.370290 1.245264 2.299873 6 1 0 0.370376 -1.245421 2.299813 7 6 0 2.082752 0.778873 -0.707306 8 1 0 1.882897 1.171869 -1.713248 9 1 0 3.087783 1.139896 -0.448907 10 6 0 2.082741 -0.778788 -0.707396 11 1 0 1.882784 -1.171667 -1.713364 12 1 0 3.087793 -1.139855 -0.449139 13 1 0 0.964048 -2.445346 0.238300 14 1 0 0.963930 2.445329 0.238424 15 6 0 -0.755793 -0.691702 -0.889939 16 1 0 -0.450593 -1.346233 -1.694845 17 6 0 -0.755787 0.691698 -0.889932 18 1 0 -0.450577 1.346224 -1.694839 19 8 0 -1.797164 -1.144045 -0.083106 20 8 0 -1.797175 1.144055 -0.083121 21 6 0 -2.587448 -0.000005 0.207564 22 1 0 -3.494657 -0.000020 -0.422476 23 1 0 -2.855633 0.000006 1.267740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534178 0.9990689 0.9274440 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 649.1473715701 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000004 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000000875 0.000000003 -0.000000219 2 6 0.000000437 -0.000000016 -0.000000634 3 6 -0.000000022 -0.000000039 -0.000000209 4 6 0.000000850 -0.000000197 -0.000000521 5 1 0.000001213 -0.000000035 -0.000000081 6 1 0.000001288 0.000000020 -0.000000060 7 6 -0.000000330 0.000000057 -0.000001061 8 1 -0.000001063 -0.000000028 -0.000000916 9 1 -0.000000168 0.000000109 -0.000001779 10 6 -0.000000329 -0.000000034 -0.000000984 11 1 -0.000000826 -0.000000033 -0.000000949 12 1 -0.000000273 -0.000000024 -0.000001549 13 1 0.000000271 0.000000048 -0.000000379 14 1 0.000000218 0.000000059 -0.000000301 15 6 -0.000000468 0.000001266 0.000000704 16 1 -0.000000981 0.000000184 0.000000303 17 6 -0.000000347 0.000000553 -0.000000374 18 1 -0.000000937 0.000000051 0.000000263 19 8 0.000001764 -0.000003624 0.000001964 20 8 -0.000001471 -0.000003889 0.000001519 21 6 -0.000000018 0.000004830 0.000001455 22 1 -0.000000179 0.000001173 0.000002018 23 1 0.000000498 -0.000000432 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004830 RMS 0.000001184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003248 RMS 0.000000437 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03749 0.00021 0.00200 0.00360 0.00519 Eigenvalues --- 0.01345 0.01417 0.01501 0.01604 0.02310 Eigenvalues --- 0.02441 0.02546 0.02761 0.03200 0.03559 Eigenvalues --- 0.03642 0.04080 0.04362 0.04693 0.05067 Eigenvalues --- 0.05199 0.05460 0.06146 0.07211 0.07454 Eigenvalues --- 0.07508 0.07960 0.08525 0.09042 0.09564 Eigenvalues --- 0.10128 0.10421 0.10663 0.11197 0.11811 Eigenvalues --- 0.11869 0.12693 0.14571 0.18632 0.18895 Eigenvalues --- 0.23600 0.25510 0.25816 0.25893 0.28664 Eigenvalues --- 0.29333 0.29887 0.30416 0.31511 0.31910 Eigenvalues --- 0.31963 0.32807 0.34015 0.35271 0.35275 Eigenvalues --- 0.35973 0.36066 0.38124 0.38794 0.39429 Eigenvalues --- 0.41539 0.41605 0.43847 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56590 0.55955 -0.17655 0.17638 -0.15537 D76 R18 D29 D63 D1 1 0.15471 -0.12002 -0.11589 -0.11450 0.11439 RFO step: Lambda0=1.038127917D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34830 0.00000 0.00000 0.00003 0.00003 4.34833 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34836 0.00000 0.00000 -0.00004 -0.00004 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.68438 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69850 0.00000 0.00000 -0.00002 -0.00002 1.69849 A7 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64393 A9 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A10 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 1.69849 0.00000 0.00000 0.00001 0.00001 1.69849 A13 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A14 1.64392 0.00000 0.00000 0.00002 0.00002 1.64394 A15 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A32 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A33 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A34 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A35 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A36 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A38 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A39 1.78483 0.00000 0.00000 0.00000 0.00000 1.78484 A40 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A41 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84721 A44 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -0.58097 0.00000 0.00000 0.00002 0.00002 -0.58096 D2 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D3 1.15235 0.00000 0.00000 -0.00001 -0.00001 1.15234 D4 2.81016 0.00000 0.00000 0.00002 0.00002 2.81019 D5 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D6 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D9 2.89297 0.00000 0.00000 0.00001 0.00001 2.89299 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.72550 0.00000 0.00000 -0.00008 -0.00008 2.72542 D12 -1.55801 0.00000 0.00000 -0.00008 -0.00008 -1.55810 D13 0.55055 0.00000 0.00000 -0.00008 -0.00008 0.55047 D14 -0.83034 0.00000 0.00000 -0.00006 -0.00006 -0.83040 D15 1.16934 0.00000 0.00000 -0.00006 -0.00006 1.16927 D16 -3.00529 0.00000 0.00000 -0.00006 -0.00006 -3.00535 D17 0.96158 0.00000 0.00000 -0.00005 -0.00005 0.96152 D18 2.96125 0.00000 0.00000 -0.00006 -0.00006 2.96119 D19 -1.21338 0.00000 0.00000 -0.00005 -0.00005 -1.21343 D20 -0.99647 0.00000 0.00000 -0.00004 -0.00004 -0.99652 D21 3.03991 0.00000 0.00000 -0.00004 -0.00004 3.03986 D22 1.00149 0.00000 0.00000 -0.00005 -0.00005 1.00144 D23 1.12709 0.00000 0.00000 -0.00004 -0.00004 1.12705 D24 -1.11972 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D25 3.12506 0.00000 0.00000 -0.00004 -0.00004 3.12501 D26 -3.11062 0.00000 0.00000 -0.00004 -0.00004 -3.11066 D27 0.92576 0.00000 0.00000 -0.00004 -0.00004 0.92572 D28 -1.11266 0.00000 0.00000 -0.00005 -0.00005 -1.11270 D29 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D30 -2.81019 0.00000 0.00000 0.00001 0.00001 -2.81018 D31 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D32 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D33 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15235 D34 1.73971 0.00000 0.00000 -0.00001 -0.00001 1.73970 D35 -0.55041 0.00000 0.00000 -0.00007 -0.00007 -0.55048 D36 -2.72536 0.00000 0.00000 -0.00007 -0.00007 -2.72543 D37 1.55815 0.00000 0.00000 -0.00007 -0.00007 1.55808 D38 3.00539 0.00000 0.00000 -0.00005 -0.00005 3.00533 D39 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83038 D40 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16929 D41 1.21347 0.00000 0.00000 -0.00005 -0.00005 1.21342 D42 -0.96148 0.00000 0.00000 -0.00005 -0.00005 -0.96153 D43 -2.96115 0.00000 0.00000 -0.00006 -0.00006 -2.96120 D44 -3.03983 0.00000 0.00000 -0.00004 -0.00004 -3.03987 D45 0.99654 0.00000 0.00000 -0.00004 -0.00004 0.99650 D46 -1.00142 0.00000 0.00000 -0.00004 -0.00004 -1.00145 D47 1.11978 0.00000 0.00000 -0.00003 -0.00003 1.11974 D48 -1.12703 0.00000 0.00000 -0.00003 -0.00003 -1.12706 D49 -3.12499 0.00000 0.00000 -0.00003 -0.00003 -3.12502 D50 -0.92569 0.00000 0.00000 -0.00004 -0.00004 -0.92573 D51 3.11069 0.00000 0.00000 -0.00004 -0.00004 3.11065 D52 1.11273 0.00000 0.00000 -0.00003 -0.00003 1.11269 D53 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D54 2.16723 0.00000 0.00000 0.00010 0.00010 2.16733 D55 -2.09741 0.00000 0.00000 0.00010 0.00010 -2.09731 D56 -2.16741 0.00000 0.00000 0.00010 0.00010 -2.16731 D57 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D58 2.01845 0.00000 0.00000 0.00011 0.00011 2.01856 D59 2.09722 0.00000 0.00000 0.00011 0.00011 2.09733 D60 -2.01865 0.00000 0.00000 0.00011 0.00011 -2.01854 D61 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D62 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D63 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D64 -1.91799 0.00000 0.00000 0.00005 0.00005 -1.91794 D65 -1.77287 0.00000 0.00000 0.00002 0.00002 -1.77285 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.59238 0.00000 0.00000 0.00002 0.00002 2.59240 D68 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 D69 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 2.16063 0.00000 0.00000 0.00002 0.00002 2.16065 D72 -2.47178 0.00000 0.00000 0.00003 0.00003 -2.47174 D73 0.18714 0.00000 0.00000 0.00002 0.00002 0.18716 D74 -2.16059 0.00000 0.00000 -0.00006 -0.00006 -2.16065 D75 -0.18710 0.00000 0.00000 -0.00007 -0.00007 -0.18717 D76 2.47179 0.00000 0.00000 -0.00005 -0.00005 2.47174 D77 -0.30137 0.00000 0.00000 -0.00007 -0.00007 -0.30144 D78 1.78332 0.00000 0.00000 -0.00007 -0.00007 1.78325 D79 -2.37596 0.00000 0.00000 -0.00007 -0.00007 -2.37603 D80 0.30135 0.00000 0.00000 0.00008 0.00008 0.30144 D81 -1.78333 0.00000 0.00000 0.00009 0.00009 -1.78325 D82 2.37596 0.00000 0.00000 0.00008 0.00008 2.37603 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.826259D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6683 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3171 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9487 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1913 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4799 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6694 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3161 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9485 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1896 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4808 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1308 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.165 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0578 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8255 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3239 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9628 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.184 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8253 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1647 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0584 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1841 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3236 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5812 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.05 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2646 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2478 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4617 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.951 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0507 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5827 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2633 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2471 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9515 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4613 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8384 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8377 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2926 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8902 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5614 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8906 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5607 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2874 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1567 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.025 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0105 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4546 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6771 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7566 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7552 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1595 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2676 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5439 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5748 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.998 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1904 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0943 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6672 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5213 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0937 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1738 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3814 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5775 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.155 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0526 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2255 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.042 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7505 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2861 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0122 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1557 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.454 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0237 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.678 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5363 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1517 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2756 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1959 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5806 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9921 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5268 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0886 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6613 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1696 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0978 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.377 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1586 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5741 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0489 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.038 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2294 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7546 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.005 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.173 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1728 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1835 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0055 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6488 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.162 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.66 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0057 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0024 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5752 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8925 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5777 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5322 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.8886 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5337 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0015 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.7949 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6223 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7224 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.7928 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7199 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.6234 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2672 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1768 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1327 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2663 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1775 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 136.1322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155721 0.079171 0.076614 2 6 0 0.166921 0.739910 -1.094447 3 6 0 0.167038 -1.992875 -1.094567 4 6 0 -0.155651 -1.332263 0.076553 5 1 0 -0.622569 0.618738 0.896772 6 1 0 -0.622437 -1.871947 0.896669 7 6 0 1.174780 0.152432 -2.060469 8 1 0 1.003623 0.545444 -3.071683 9 1 0 2.172044 0.513467 -1.773568 10 6 0 1.174799 -1.405229 -2.060587 11 1 0 1.003555 -1.798093 -3.071845 12 1 0 2.172101 -1.766283 -1.773842 13 1 0 0.029678 -3.071823 -1.147137 14 1 0 0.029470 1.818851 -1.146929 15 6 0 -1.657393 -1.318187 -2.323827 16 1 0 -1.329401 -1.972699 -3.119735 17 6 0 -1.657412 0.065213 -2.323795 18 1 0 -1.329433 0.719759 -3.119680 19 8 0 -2.721294 -1.770563 -1.546962 20 8 0 -2.721344 0.517537 -1.546936 21 6 0 -3.519548 -0.626543 -1.278877 22 1 0 -4.408463 -0.626561 -1.934477 23 1 0 -3.817793 -0.626556 -0.226762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732785 0.000000 4 C 1.411434 2.401915 1.382772 0.000000 5 H 1.087078 2.145444 3.377785 2.167297 0.000000 6 H 2.167297 3.377784 2.145441 1.087078 2.490685 7 C 2.518476 1.514631 2.559463 2.922538 3.491872 8 H 3.387221 2.155771 3.324443 3.844619 4.289349 9 H 3.005043 2.129085 3.280677 3.499691 3.866738 10 C 2.922560 2.559465 1.514630 2.518489 4.009108 11 H 3.844586 3.324382 2.155767 3.387207 4.922933 12 H 3.499806 3.280751 2.129092 3.005123 4.542101 13 H 3.385367 3.814567 1.088927 2.134909 4.268868 14 H 2.134910 1.088927 3.814567 3.385366 2.458076 15 C 3.157491 3.012518 2.301051 2.831476 3.898051 16 H 3.975467 3.701218 2.518142 3.464694 4.831923 17 C 2.831472 2.301022 3.012531 3.157515 3.427731 18 H 3.464714 2.518143 3.701200 3.975483 4.079429 19 O 3.555233 3.853444 2.931987 3.067643 4.010641 20 O 3.067654 2.931939 3.853512 3.555314 3.222857 21 C 3.694688 3.935894 3.935956 3.694732 3.831014 22 H 4.756927 4.848405 4.848450 4.756960 4.888736 23 H 3.741772 4.300936 4.301022 3.741833 3.608676 6 7 8 9 10 6 H 0.000000 7 C 4.009085 0.000000 8 H 4.922974 1.098320 0.000000 9 H 4.541971 1.098724 1.746806 0.000000 10 C 3.491883 1.557661 2.203801 2.181346 0.000000 11 H 4.289337 2.203803 2.343537 2.897274 1.098321 12 H 3.866812 2.181347 2.897208 2.279751 1.098724 13 H 2.458069 3.541364 4.211540 4.223323 2.218836 14 H 4.268872 2.218838 2.505039 2.585987 3.541361 15 C 3.427737 3.202075 3.333680 4.280460 2.845731 16 H 4.079393 3.450964 3.433126 4.500367 2.777559 17 C 3.898095 2.845744 2.805542 3.894665 3.202014 18 H 4.831960 2.777565 2.340051 3.756982 3.450858 19 O 3.222857 4.375042 4.643670 5.404896 3.946748 20 O 4.010766 3.946745 4.025048 4.898635 4.375019 21 C 3.831094 4.822282 5.004677 5.825682 4.822273 22 H 4.888799 5.638732 5.653097 6.680466 5.638708 23 H 3.608794 5.375415 5.719547 6.290502 5.375427 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 H 2.505060 2.585956 0.000000 14 H 4.211464 4.223396 4.890675 0.000000 15 C 2.805439 3.894650 2.702970 3.751215 0.000000 16 H 2.339971 3.756934 2.635585 4.484902 1.081403 17 C 3.333501 4.280420 3.751238 2.702931 1.383400 18 H 3.432884 4.500269 4.484885 2.635596 2.212276 19 O 4.024988 4.898653 3.069362 4.539893 1.392856 20 O 4.643529 5.404916 4.539985 3.069267 2.259521 21 C 5.004571 5.825707 4.312048 4.311948 2.244530 22 H 5.652966 6.680463 5.127992 5.127916 2.863271 23 H 5.719475 6.290569 4.650748 4.650608 3.089233 16 17 18 19 20 16 H 0.000000 17 C 2.212282 0.000000 18 H 2.692457 1.081403 0.000000 19 O 2.109938 2.259511 3.257671 0.000000 20 O 3.257679 1.392859 2.109937 2.288100 0.000000 21 C 3.161904 2.244534 3.161912 1.420515 1.420530 22 H 3.563360 2.863285 3.563384 2.074957 2.074975 23 H 4.046416 3.089229 4.046415 2.062521 2.062525 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806982 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 0.813601 0.705674 1.466773 2 6 0 1.102800 1.366386 0.286992 3 6 0 1.102867 -1.366398 0.286920 4 6 0 0.813646 -0.705760 1.466737 5 1 0 0.370290 1.245264 2.299873 6 1 0 0.370376 -1.245421 2.299813 7 6 0 2.082752 0.778873 -0.707306 8 1 0 1.882897 1.171869 -1.713248 9 1 0 3.087783 1.139896 -0.448907 10 6 0 2.082741 -0.778788 -0.707396 11 1 0 1.882784 -1.171667 -1.713364 12 1 0 3.087793 -1.139855 -0.449139 13 1 0 0.964048 -2.445346 0.238300 14 1 0 0.963930 2.445329 0.238424 15 6 0 -0.755793 -0.691702 -0.889939 16 1 0 -0.450593 -1.346233 -1.694845 17 6 0 -0.755787 0.691698 -0.889932 18 1 0 -0.450577 1.346224 -1.694839 19 8 0 -1.797164 -1.144045 -0.083106 20 8 0 -1.797175 1.144055 -0.083121 21 6 0 -2.587448 -0.000005 0.207564 22 1 0 -3.494657 -0.000020 -0.422476 23 1 0 -2.855633 0.000006 1.267740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534178 0.9990689 0.9274440 ********************************************************************** 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00008 0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00004 -0.00005 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 -0.00014 6 3S 0.00093 -0.00027 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00004 -0.00004 -0.00015 0.00041 8 3PY -0.00028 0.00008 0.00012 -0.00018 0.00110 9 3PZ -0.00030 0.00015 -0.00013 -0.00010 -0.00054 10 4XX -0.00007 0.00006 -0.00003 -0.00015 0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 0.00013 12 4ZZ -0.00003 0.00003 0.00000 -0.00014 0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 14 4XZ -0.00001 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00008 -0.00011 0.00008 -0.00040 0.00093 18 2PX 0.00002 -0.00005 -0.00004 0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00076 0.00071 -0.00054 0.00143 -0.00418 22 3PX -0.00001 0.00015 0.00018 -0.00077 0.00116 23 3PY 0.00033 -0.00027 0.00038 -0.00028 0.00133 24 3PZ 0.00009 -0.00031 -0.00029 -0.00005 -0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00012 -0.00007 0.00008 -0.00040 -0.00093 33 2PX -0.00003 -0.00004 -0.00004 0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00096 0.00039 -0.00054 0.00143 0.00418 37 3PX 0.00006 0.00013 0.00018 -0.00077 -0.00116 38 3PY 0.00040 0.00014 -0.00038 0.00028 0.00133 39 3PZ -0.00020 -0.00025 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 47 2S 0.00008 0.00000 -0.00003 -0.00021 -0.00032 48 2PX -0.00006 -0.00003 0.00004 0.00009 0.00005 49 2PY -0.00001 -0.00001 -0.00001 -0.00005 0.00002 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 51 3S -0.00097 0.00008 0.00056 0.00021 0.00042 52 3PX 0.00010 0.00001 -0.00004 -0.00015 -0.00041 53 3PY -0.00029 0.00002 -0.00012 0.00018 0.00110 54 3PZ 0.00033 0.00003 -0.00013 -0.00010 0.00054 55 4XX 0.00008 0.00003 -0.00003 -0.00015 -0.00015 56 4YY 0.00005 0.00003 -0.00001 -0.00013 -0.00013 57 4ZZ 0.00003 0.00001 0.00000 -0.00014 -0.00013 58 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 59 4XZ 0.00001 0.00001 -0.00002 0.00003 0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 61 5 H 1S -0.00003 0.00002 -0.00003 0.00005 0.00002 62 2S 0.00005 -0.00003 -0.00005 -0.00014 0.00013 63 6 H 1S 0.00004 0.00001 -0.00003 0.00005 -0.00002 64 2S -0.00006 -0.00001 -0.00005 -0.00014 -0.00013 65 7 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00005 66 2S -0.00010 0.00009 -0.00005 -0.00009 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92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00752 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53316 104 2S 0.34212 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64391 112 3S 0.48907 113 3PX 0.27373 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75457 128 2PZ 0.64392 129 3S 0.48907 130 3PX 0.27372 131 3PY 0.17607 132 3PZ 0.24780 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90463 144 2PY 0.96624 145 2PZ 1.04402 146 3S 1.01130 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60065 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96623 160 2PZ 1.04402 161 3S 1.01131 162 3PX 0.48633 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67633 174 2PY 0.53364 175 2PZ 0.77481 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28844 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33333 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863750 0.567557 -0.040452 0.513840 0.366954 -0.050071 2 C 0.567557 4.996751 -0.023076 -0.040453 -0.049076 0.005863 3 C -0.040452 -0.023076 4.996741 0.567563 0.005863 -0.049076 4 C 0.513840 -0.040453 0.567563 4.863736 -0.050070 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050070 0.612035 -0.007056 6 H -0.050071 0.005863 -0.049076 0.366954 -0.007056 0.612036 7 C -0.024796 0.371237 -0.035092 -0.030116 0.005622 -0.000116 8 H 0.003490 -0.037707 0.001629 0.000899 -0.000185 0.000016 9 H -0.005807 -0.034290 0.002205 0.001828 -0.000064 -0.000002 10 C -0.030118 -0.035090 0.371241 -0.024796 -0.000116 0.005622 11 H 0.000899 0.001629 -0.037710 0.003489 0.000016 -0.000185 12 H 0.001827 0.002206 -0.034289 -0.005805 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 14 H -0.038391 0.361728 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027139 -0.005098 0.108681 -0.014277 0.000247 0.000046 16 H 0.001155 0.001566 -0.025385 -0.000242 0.000012 -0.000105 17 C -0.014278 0.108682 -0.005099 -0.027138 0.000046 0.000247 18 H -0.000241 -0.025385 0.001566 0.001155 -0.000105 0.000012 19 O 0.002495 -0.000063 -0.020444 0.001625 -0.000013 0.000455 20 O 0.001624 -0.020446 -0.000063 0.002494 0.000455 -0.000013 21 C 0.002094 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.024796 0.003490 -0.005807 -0.030118 0.000899 0.001827 2 C 0.371237 -0.037707 -0.034290 -0.035090 0.001629 0.002206 3 C -0.035092 0.001629 0.002205 0.371241 -0.037710 -0.034289 4 C -0.030116 0.000899 0.001828 -0.024796 0.003489 -0.005805 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075082 0.356912 0.368641 0.329148 -0.028744 -0.035154 8 H 0.356912 0.625244 -0.043449 -0.028745 -0.011487 0.004711 9 H 0.368641 -0.043449 0.601474 -0.035154 0.004711 -0.010679 10 C 0.329148 -0.028745 -0.035154 5.075082 0.356910 0.368641 11 H -0.028744 -0.011487 0.004711 0.356910 0.625250 -0.043450 12 H -0.035154 0.004711 -0.010679 0.368641 -0.043450 0.601475 13 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001211 -0.000543 14 H -0.053191 -0.001212 -0.000542 0.005215 -0.000165 -0.000109 15 C -0.008677 0.000464 0.000388 -0.016330 -0.005289 0.002106 16 H 0.000177 -0.000510 0.000014 -0.002067 0.007913 -0.000275 17 C -0.016332 -0.005288 0.002106 -0.008677 0.000464 0.000388 18 H -0.002065 0.007911 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038391 -0.027139 0.001155 -0.014278 -0.000241 2 C 0.000197 0.361728 -0.005098 0.001566 0.108682 -0.025385 3 C 0.361728 0.000197 0.108681 -0.025385 -0.005099 0.001566 4 C -0.038391 0.007059 -0.014277 -0.000242 -0.027138 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008677 0.000177 -0.016332 -0.002065 8 H -0.000165 -0.001212 0.000464 -0.000510 -0.005288 0.007911 9 H -0.000109 -0.000542 0.000388 0.000014 0.002106 -0.000275 10 C -0.053191 0.005215 -0.016330 -0.002067 -0.008677 0.000177 11 H -0.001211 -0.000165 -0.005289 0.007913 0.000464 -0.000511 12 H -0.000543 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610157 -0.000003 -0.008925 0.000007 0.000944 -0.000045 14 H -0.000003 0.610155 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008925 0.000944 4.925819 0.363412 0.511385 -0.045550 16 H 0.000007 -0.000045 0.363412 0.566947 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511385 -0.045551 4.925820 0.363412 18 H -0.000045 0.000007 -0.045550 -0.000242 0.363412 0.566950 19 O 0.000694 -0.000014 0.232652 -0.034866 -0.040897 0.002095 20 O -0.000014 0.000695 -0.040897 0.002095 0.232652 -0.034866 21 C -0.000074 -0.000074 -0.062514 0.005511 -0.062513 0.005511 22 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000721 23 H 0.000003 0.000003 0.005086 -0.000316 0.005085 -0.000316 19 20 21 22 23 1 C 0.002495 0.001624 0.002094 0.000173 -0.000027 2 C -0.000063 -0.020446 0.001062 -0.000104 0.000223 3 C -0.020444 -0.000063 0.001062 -0.000104 0.000223 4 C 0.001625 0.002494 0.002093 0.000173 -0.000027 5 H -0.000013 0.000455 0.000109 0.000002 0.000088 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000172 0.000367 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000695 -0.000074 0.000000 0.000003 15 C 0.232652 -0.040897 -0.062514 0.005053 0.005086 16 H -0.034866 0.002095 0.005511 0.000721 -0.000316 17 C -0.040897 0.232652 -0.062513 0.005053 0.005085 18 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 19 O 8.198859 -0.046014 0.265672 -0.050470 -0.034083 20 O -0.046014 8.198873 0.265667 -0.050469 -0.034083 21 C 0.265672 0.265667 4.653397 0.344925 0.370048 22 H -0.050470 -0.050469 0.344925 0.685950 -0.067649 23 H -0.034083 -0.034083 0.370048 -0.067649 0.603082 Mulliken charges: 1 1 C -0.101597 2 C -0.147909 3 C -0.147907 4 C -0.101593 5 H 0.123298 6 H 0.123297 7 C -0.278294 8 H 0.127346 9 H 0.149027 10 C -0.278294 11 H 0.127344 12 H 0.149026 13 H 0.124723 14 H 0.124725 15 C 0.078412 16 H 0.160071 17 C 0.078411 18 H 0.160069 19 O -0.478335 20 O -0.478341 21 C 0.207928 22 H 0.126017 23 H 0.152577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C -0.023184 3 C -0.023184 4 C 0.021704 7 C -0.001921 10 C -0.001924 15 C 0.238483 17 C 0.238480 19 O -0.478335 20 O -0.478341 21 C 0.486522 Electronic spatial extent (au): = 1485.1518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= 0.0001 XZ= -2.8244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8577 XY= 0.0001 XZ= -2.8244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7688 YYY= -0.0002 ZZZ= -0.9043 XYY= 4.0792 XXY= -0.0003 XXZ= 0.4502 XZZ= -11.0206 YZZ= -0.0001 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8811 YYYY= -453.5194 ZZZZ= -374.8216 XXXY= 0.0009 XXXZ= -18.8570 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= -10.3958 ZZZY= -0.0007 XXYY= -281.2184 XXZZ= -255.2244 YYZZ= -134.5007 XXYZ= 0.0008 YYXZ= -1.1866 ZZXY= 0.0001 N-N= 6.491473715701D+02 E-N=-2.463402491148D+03 KE= 4.958692868573D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026208 2 O -19.168146 29.026411 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290471 13 O -1.006407 2.783781 14 O -0.830583 1.393775 15 O -0.761100 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511906 18 O -0.641462 1.871426 19 O -0.607851 1.696793 20 O -0.606735 1.505099 21 O -0.585295 1.405904 22 O -0.528810 1.344190 23 O -0.500668 1.235636 24 O -0.494693 0.988543 25 O -0.470843 1.372459 26 O -0.453095 1.129734 27 O -0.451443 1.558038 28 O -0.439881 1.455838 29 O -0.408474 1.373781 30 O -0.397518 1.222879 31 O -0.388484 1.335227 32 O -0.379532 1.738020 33 O -0.362681 1.577203 34 O -0.351210 2.030529 35 O -0.345828 1.372149 36 O -0.328505 2.080159 37 O -0.322521 1.474575 38 O -0.317248 1.376126 39 O -0.274649 1.485688 40 O -0.196482 1.364458 41 O -0.190514 1.731279 42 V -0.004620 1.485934 43 V 0.015433 1.609504 44 V 0.081001 0.915247 45 V 0.109309 1.687711 46 V 0.112676 1.183763 47 V 0.119649 0.934079 48 V 0.130578 1.027784 49 V 0.133834 1.168558 50 V 0.145663 1.769722 51 V 0.154506 1.476253 52 V 0.169648 1.340493 53 V 0.171652 1.165929 54 V 0.175191 1.480742 55 V 0.180018 1.674005 56 V 0.197235 1.280005 57 V 0.202998 1.210210 58 V 0.212506 2.247425 59 V 0.242898 1.377315 60 V 0.243186 1.426401 61 V 0.247893 1.298379 62 V 0.305768 1.659867 63 V 0.317429 1.461580 64 V 0.328672 1.784367 65 V 0.375844 2.420559 66 V 0.435524 1.974858 67 V 0.470780 1.836065 68 V 0.482678 1.849516 69 V 0.487318 1.723783 70 V 0.505735 1.943558 71 V 0.530408 2.089297 72 V 0.534096 2.108591 73 V 0.546822 2.682767 74 V 0.570172 2.010603 75 V 0.573647 2.105148 76 V 0.582500 1.892886 77 V 0.582920 2.333205 78 V 0.605968 2.037504 79 V 0.626448 1.941505 80 V 0.646685 2.544747 81 V 0.651716 2.585750 82 V 0.680284 2.396480 83 V 0.691773 2.207471 84 V 0.725478 2.419977 85 V 0.738150 2.502926 86 V 0.747110 2.102224 87 V 0.763058 2.595402 88 V 0.804860 2.689973 89 V 0.813031 2.493367 90 V 0.824738 2.636206 91 V 0.835676 2.550317 92 V 0.847814 2.543812 93 V 0.849114 2.717499 94 V 0.859112 2.467552 95 V 0.866605 2.758925 96 V 0.882297 2.477128 97 V 0.888054 2.763390 98 V 0.891083 2.716572 99 V 0.897250 2.421028 100 V 0.904017 2.640426 101 V 0.919500 2.645889 102 V 0.950550 2.581711 103 V 0.962275 2.723176 104 V 0.973369 2.502681 105 V 0.985605 2.701736 106 V 1.011358 2.626906 107 V 1.053437 2.444089 108 V 1.076113 2.863433 109 V 1.120437 2.670292 110 V 1.129671 2.448797 111 V 1.140317 2.491339 112 V 1.148105 2.912349 113 V 1.199615 2.731657 114 V 1.202987 2.410003 115 V 1.251518 2.443009 116 V 1.289970 2.614513 117 V 1.314331 3.088346 118 V 1.329326 2.513763 119 V 1.399919 2.550919 120 V 1.415037 2.593795 121 V 1.441401 2.613811 122 V 1.462978 2.614750 123 V 1.486729 2.665669 124 V 1.533139 2.751279 125 V 1.563857 2.815566 126 V 1.584153 2.784680 127 V 1.629003 2.826464 128 V 1.644021 2.794668 129 V 1.679861 2.875104 130 V 1.732422 2.883868 131 V 1.746846 2.873351 132 V 1.759803 3.108722 133 V 1.792157 3.008155 134 V 1.857995 3.081153 135 V 1.870897 3.167631 136 V 1.893811 3.375215 137 V 1.898638 3.266042 138 V 1.944174 3.272842 139 V 1.961285 3.454033 140 V 1.963134 3.439899 141 V 1.988868 3.731270 142 V 2.013158 3.677592 143 V 2.015461 3.676350 144 V 2.023243 3.500482 145 V 2.059251 3.569058 146 V 2.077817 3.498399 147 V 2.098817 3.469755 148 V 2.113566 3.535457 149 V 2.181239 3.674422 150 V 2.183733 3.631575 151 V 2.237842 3.551374 152 V 2.261894 3.625865 153 V 2.278215 3.580905 154 V 2.279625 3.533976 155 V 2.316283 3.724491 156 V 2.318614 3.591505 157 V 2.372397 3.754119 158 V 2.414592 3.847200 159 V 2.448603 3.809392 160 V 2.459892 3.794919 161 V 2.464065 3.874422 162 V 2.482330 3.840167 163 V 2.510891 4.035291 164 V 2.550415 3.953398 165 V 2.590777 4.382858 166 V 2.633656 4.414808 167 V 2.648746 4.252936 168 V 2.674129 4.230540 169 V 2.691907 4.389542 170 V 2.701509 4.314834 171 V 2.754755 4.306813 172 V 2.767598 4.287624 173 V 2.803458 4.638531 174 V 2.888680 4.501863 175 V 2.896743 4.660072 176 V 2.943394 4.756896 177 V 3.132756 4.935423 178 V 3.137585 4.878539 179 V 4.011888 10.923900 180 V 4.124316 10.774098 181 V 4.127733 10.127357 182 V 4.223123 10.317912 183 V 4.288358 10.231828 184 V 4.360764 10.435633 185 V 4.379912 10.329755 186 V 4.448625 10.394576 187 V 4.509003 10.502707 188 V 4.603260 10.567485 189 V 4.870959 11.529680 Total kinetic energy from orbitals= 4.958692868573D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|HA3915|20-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,-0.1557211486,0.0791710103,0.0766142935|C,0.1669209451,0.739909954 6,-1.0944473934|C,0.1670380333,-1.9928745907,-1.0945671112|C,-0.155650 5423,-1.3322634235,0.0765534229|H,-0.6225686939,0.6187381039,0.8967719 133|H,-0.6224374866,-1.8719469865,0.8966689761|C,1.1747796134,0.152432 3774,-2.060468619|H,1.0036233013,0.5454437454,-3.0716834814|H,2.172044 2792,0.5134670861,-1.7735684831|C,1.1747986179,-1.4052286075,-2.060587 1215|H,1.0035549958,-1.7980927879,-3.0718452553|H,2.1721005258,-1.7662 834557,-1.7738419082|H,0.0296775067,-3.0718234247,-1.147137349|H,0.029 4701472,1.8188513252,-1.1469285847|C,-1.6573934988,-1.3181873501,-2.32 38271777|H,-1.3294014633,-1.9726986805,-3.1197345147|C,-1.6574120026,0 .0652127215,-2.3237948926|H,-1.3294326714,0.719758551,-3.1196796244|O, -2.7212939423,-1.770563487,-1.546961911|O,-2.7213436373,0.5175369046,- 1.5469359752|C,-3.519548486,-0.6265427777,-1.2788770431|H,-4.408462561 ,-0.6265614279,-1.9344773184|H,-3.8177930414,-0.6265560402,-0.22676184 19||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.605e-009 |RMSF=1.184e-006|Dipole=0.0623581,-0.0000093,-0.4248603|Quadrupole=0.4 502778,-1.7111545,1.2608767,0.0001722,-2.126376,-0.0000532|PG=C01 [X(C 9H12O2)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 40 minutes 57.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:22:01 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1557211486,0.0791710103,0.0766142935 C,0,0.1669209451,0.7399099546,-1.0944473934 C,0,0.1670380333,-1.9928745907,-1.0945671112 C,0,-0.1556505423,-1.3322634235,0.0765534229 H,0,-0.6225686939,0.6187381039,0.8967719133 H,0,-0.6224374866,-1.8719469865,0.8966689761 C,0,1.1747796134,0.1524323774,-2.060468619 H,0,1.0036233013,0.5454437454,-3.0716834814 H,0,2.1720442792,0.5134670861,-1.7735684831 C,0,1.1747986179,-1.4052286075,-2.0605871215 H,0,1.0035549958,-1.7980927879,-3.0718452553 H,0,2.1721005258,-1.7662834557,-1.7738419082 H,0,0.0296775067,-3.0718234247,-1.147137349 H,0,0.0294701472,1.8188513252,-1.1469285847 C,0,-1.6573934988,-1.3181873501,-2.3238271777 H,0,-1.3294014633,-1.9726986805,-3.1197345147 C,0,-1.6574120026,0.0652127215,-2.3237948926 H,0,-1.3294326714,0.719758551,-3.1196796244 O,0,-2.7212939423,-1.770563487,-1.546961911 O,0,-2.7213436373,0.5175369046,-1.5469359752 C,0,-3.519548486,-0.6265427777,-1.2788770431 H,0,-4.408462561,-0.6265614279,-1.9344773184 H,0,-3.8177930414,-0.6265560402,-0.2267618419 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1311 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6683 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.0006 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3171 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9487 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.1913 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.4799 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6694 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.0005 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3161 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9485 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.1896 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.4808 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5413 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7621 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1308 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.165 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0578 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8255 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3239 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9628 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.184 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8253 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.1647 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.0584 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9629 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1841 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3236 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5812 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.05 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 102.2646 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2478 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4617 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.951 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0507 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5827 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 102.2633 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2471 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9515 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.4613 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8384 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8377 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2926 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8902 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5614 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8906 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5607 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.2874 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1567 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.025 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 161.0105 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4546 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.6771 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.7566 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.7552 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.1595 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.2676 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.5439 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5748 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.998 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.1904 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.0943 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.6672 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.5213 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0937 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.1738 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.3814 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5775 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.155 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0526 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2255 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.042 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -63.7505 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.2861 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -161.0122 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1557 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.454 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.0237 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.678 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.5363 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.1517 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.2756 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.1959 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.5806 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9921 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.5268 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.0886 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.6613 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.1696 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0978 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.377 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.1586 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5741 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0489 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.038 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2294 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 63.7546 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.005 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.173 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.1728 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.1835 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0055 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.6488 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.162 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.66 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0057 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0024 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.5752 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -109.8925 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.5777 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 148.5322 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 109.8886 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -148.5337 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0015 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 123.7949 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -141.6223 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 10.7224 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -123.7928 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -10.7199 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 141.6234 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -17.2672 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 102.1768 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -136.1327 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 17.2663 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -102.1775 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 136.1322 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155721 0.079171 0.076614 2 6 0 0.166921 0.739910 -1.094447 3 6 0 0.167038 -1.992875 -1.094567 4 6 0 -0.155651 -1.332263 0.076553 5 1 0 -0.622569 0.618738 0.896772 6 1 0 -0.622437 -1.871947 0.896669 7 6 0 1.174780 0.152432 -2.060469 8 1 0 1.003623 0.545444 -3.071683 9 1 0 2.172044 0.513467 -1.773568 10 6 0 1.174799 -1.405229 -2.060587 11 1 0 1.003555 -1.798093 -3.071845 12 1 0 2.172101 -1.766283 -1.773842 13 1 0 0.029678 -3.071823 -1.147137 14 1 0 0.029470 1.818851 -1.146929 15 6 0 -1.657393 -1.318187 -2.323827 16 1 0 -1.329401 -1.972699 -3.119735 17 6 0 -1.657412 0.065213 -2.323795 18 1 0 -1.329433 0.719759 -3.119680 19 8 0 -2.721294 -1.770563 -1.546962 20 8 0 -2.721344 0.517537 -1.546936 21 6 0 -3.519548 -0.626543 -1.278877 22 1 0 -4.408463 -0.626561 -1.934477 23 1 0 -3.817793 -0.626556 -0.226762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732785 0.000000 4 C 1.411434 2.401915 1.382772 0.000000 5 H 1.087078 2.145444 3.377785 2.167297 0.000000 6 H 2.167297 3.377784 2.145441 1.087078 2.490685 7 C 2.518476 1.514631 2.559463 2.922538 3.491872 8 H 3.387221 2.155771 3.324443 3.844619 4.289349 9 H 3.005043 2.129085 3.280677 3.499691 3.866738 10 C 2.922560 2.559465 1.514630 2.518489 4.009108 11 H 3.844586 3.324382 2.155767 3.387207 4.922933 12 H 3.499806 3.280751 2.129092 3.005123 4.542101 13 H 3.385367 3.814567 1.088927 2.134909 4.268868 14 H 2.134910 1.088927 3.814567 3.385366 2.458076 15 C 3.157491 3.012518 2.301051 2.831476 3.898051 16 H 3.975467 3.701218 2.518142 3.464694 4.831923 17 C 2.831472 2.301022 3.012531 3.157515 3.427731 18 H 3.464714 2.518143 3.701200 3.975483 4.079429 19 O 3.555233 3.853444 2.931987 3.067643 4.010641 20 O 3.067654 2.931939 3.853512 3.555314 3.222857 21 C 3.694688 3.935894 3.935956 3.694732 3.831014 22 H 4.756927 4.848405 4.848450 4.756960 4.888736 23 H 3.741772 4.300936 4.301022 3.741833 3.608676 6 7 8 9 10 6 H 0.000000 7 C 4.009085 0.000000 8 H 4.922974 1.098320 0.000000 9 H 4.541971 1.098724 1.746806 0.000000 10 C 3.491883 1.557661 2.203801 2.181346 0.000000 11 H 4.289337 2.203803 2.343537 2.897274 1.098321 12 H 3.866812 2.181347 2.897208 2.279751 1.098724 13 H 2.458069 3.541364 4.211540 4.223323 2.218836 14 H 4.268872 2.218838 2.505039 2.585987 3.541361 15 C 3.427737 3.202075 3.333680 4.280460 2.845731 16 H 4.079393 3.450964 3.433126 4.500367 2.777559 17 C 3.898095 2.845744 2.805542 3.894665 3.202014 18 H 4.831960 2.777565 2.340051 3.756982 3.450858 19 O 3.222857 4.375042 4.643670 5.404896 3.946748 20 O 4.010766 3.946745 4.025048 4.898635 4.375019 21 C 3.831094 4.822282 5.004677 5.825682 4.822273 22 H 4.888799 5.638732 5.653097 6.680466 5.638708 23 H 3.608794 5.375415 5.719547 6.290502 5.375427 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 H 2.505060 2.585956 0.000000 14 H 4.211464 4.223396 4.890675 0.000000 15 C 2.805439 3.894650 2.702970 3.751215 0.000000 16 H 2.339971 3.756934 2.635585 4.484902 1.081403 17 C 3.333501 4.280420 3.751238 2.702931 1.383400 18 H 3.432884 4.500269 4.484885 2.635596 2.212276 19 O 4.024988 4.898653 3.069362 4.539893 1.392856 20 O 4.643529 5.404916 4.539985 3.069267 2.259521 21 C 5.004571 5.825707 4.312048 4.311948 2.244530 22 H 5.652966 6.680463 5.127992 5.127916 2.863271 23 H 5.719475 6.290569 4.650748 4.650608 3.089233 16 17 18 19 20 16 H 0.000000 17 C 2.212282 0.000000 18 H 2.692457 1.081403 0.000000 19 O 2.109938 2.259511 3.257671 0.000000 20 O 3.257679 1.392859 2.109937 2.288100 0.000000 21 C 3.161904 2.244534 3.161912 1.420515 1.420530 22 H 3.563360 2.863285 3.563384 2.074957 2.074975 23 H 4.046416 3.089229 4.046415 2.062521 2.062525 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806982 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 0.813601 0.705674 1.466773 2 6 0 1.102800 1.366386 0.286992 3 6 0 1.102867 -1.366398 0.286920 4 6 0 0.813646 -0.705760 1.466737 5 1 0 0.370290 1.245264 2.299873 6 1 0 0.370376 -1.245421 2.299813 7 6 0 2.082752 0.778873 -0.707306 8 1 0 1.882897 1.171869 -1.713248 9 1 0 3.087783 1.139896 -0.448907 10 6 0 2.082741 -0.778788 -0.707396 11 1 0 1.882784 -1.171667 -1.713364 12 1 0 3.087793 -1.139855 -0.449139 13 1 0 0.964048 -2.445346 0.238300 14 1 0 0.963930 2.445329 0.238424 15 6 0 -0.755793 -0.691702 -0.889939 16 1 0 -0.450593 -1.346233 -1.694845 17 6 0 -0.755787 0.691698 -0.889932 18 1 0 -0.450577 1.346224 -1.694839 19 8 0 -1.797164 -1.144045 -0.083106 20 8 0 -1.797175 1.144055 -0.083121 21 6 0 -2.587448 -0.000005 0.207564 22 1 0 -3.494657 -0.000020 -0.422476 23 1 0 -2.855633 0.000006 1.267740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534178 0.9990689 0.9274440 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537482840364 1.333530727291 2.771799758089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537482840364 1.333530727291 2.771799758089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537482840364 1.333530727291 2.771799758089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537482840364 1.333530727291 2.771799758089 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083990245673 2.582095553834 0.542337161222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.083990245673 2.582095553834 0.542337161222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.083990245673 2.582095553834 0.542337161222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083990245673 2.582095553834 0.542337161222 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084117376887 -2.582118823163 0.542200973583 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.084117376887 -2.582118823163 0.542200973583 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.084117376887 -2.582118823163 0.542200973583 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084117376887 -2.582118823163 0.542200973583 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537567692679 -1.333693810738 2.771730691103 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.537567692679 -1.333693810738 2.771730691103 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.537567692679 -1.333693810738 2.771730691103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537567692679 -1.333693810738 2.771730691103 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.699746118122 2.353208318736 4.346130448775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.699746118122 2.353208318736 4.346130448775 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.699908583284 -2.353504391886 4.346016672798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.699908583284 -2.353504391886 4.346016672798 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.935830692678 1.471857388725 -1.336614545719 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.935830692678 1.471857388725 -1.336614545719 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.935830692678 1.471857388725 -1.336614545719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.935830692678 1.471857388725 -1.336614545719 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.558159157725 2.214512218288 -3.237570048609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.558159157725 2.214512218288 -3.237570048609 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.835063845389 2.154090994957 -0.848310525675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.835063845389 2.154090994957 -0.848310525675 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.935810284312 -1.471695284503 -1.336784552181 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.935810284312 -1.471695284503 -1.336784552181 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.935810284312 -1.471695284503 -1.336784552181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.935810284312 -1.471695284503 -1.336784552181 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.557946304237 -2.214130013831 -3.237789418910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.557946304237 -2.214130013831 -3.237789418910 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.835082306805 -2.154013190161 -0.848749744832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.835082306805 -2.154013190161 -0.848749744832 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.821787239698 -4.621033893790 0.450322206363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.821787239698 -4.621033893790 0.450322206363 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.821563554525 4.621001999631 0.450555451002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.821563554525 4.621001999631 0.450555451002 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428242421539 -1.307126578621 -1.681740935417 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428242421539 -1.307126578621 -1.681740935417 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428242421539 -1.307126578621 -1.681740935417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428242421539 -1.307126578621 -1.681740935417 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.851497990028 -2.544011877778 -3.202792996080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.851497990028 -2.544011877778 -3.202792996080 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.428231290101 1.307120689714 -1.681727679493 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.428231290101 1.307120689714 -1.681727679493 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.428231290101 1.307120689714 -1.681727679493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.428231290101 1.307120689714 -1.681727679493 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851467675692 2.543994915721 -3.202782462803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.851467675692 2.543994915721 -3.202782462803 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396148501667 -2.161931785627 -0.157047251680 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396148501667 -2.161931785627 -0.157047251680 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396148501667 -2.161931785627 -0.157047251680 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396148501667 -2.161931785627 -0.157047251680 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396167628155 2.161951320119 -0.157076176420 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396167628155 2.161951320119 -0.157076176420 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396167628155 2.161951320119 -0.157076176420 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396167628155 2.161951320119 -0.157076176420 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889567586395 -0.000010381831 0.392239220214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889567586395 -0.000010381831 0.392239220214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889567586395 -0.000010381831 0.392239220214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889567586395 -0.000010381831 0.392239220214 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603945430312 -0.000038733240 -0.798364050410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603945430312 -0.000038733240 -0.798364050410 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396363982514 0.000010493166 2.395681344785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.396363982514 0.000010493166 2.395681344785 0.1612777588D+00 0.1000000000D+01 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 649.1473715701 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ha3915\TSLAB\exercise\2\endo ts b3lyp noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0093 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= 1.28D+02 6.57D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00003 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00005 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00092 -0.00030 0.00056 0.00021 0.00042 7 3PX -0.00009 0.00005 -0.00004 -0.00015 -0.00041 8 3PY -0.00027 0.00009 0.00012 -0.00018 -0.00110 9 3PZ -0.00029 0.00016 -0.00013 -0.00010 0.00054 10 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 18 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00074 0.00073 -0.00054 0.00143 0.00418 22 3PX -0.00001 0.00015 0.00018 -0.00077 -0.00116 23 3PY 0.00032 -0.00028 0.00038 -0.00028 -0.00133 24 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 33 2PX -0.00004 -0.00003 -0.00004 0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00097 0.00036 -0.00054 0.00143 -0.00418 37 3PX 0.00007 0.00013 0.00018 -0.00077 0.00116 38 3PY 0.00041 0.00012 -0.00038 0.00028 -0.00133 39 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 47 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 48 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 51 3S -0.00096 0.00011 0.00056 0.00021 -0.00042 52 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 53 3PY -0.00029 0.00003 -0.00012 0.00018 -0.00110 54 3PZ 0.00033 0.00002 -0.00013 -0.00010 -0.00054 55 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 57 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 58 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 59 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 H 1S -0.00003 0.00002 -0.00003 0.00005 -0.00002 62 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 64 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 66 2S -0.00009 0.00009 -0.00005 -0.00009 -0.00007 67 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 68 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 69 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 70 3S 0.00071 -0.00065 0.00003 0.00021 -0.00052 71 3PX -0.00038 0.00028 -0.00022 -0.00031 -0.00031 72 3PY -0.00017 -0.00004 -0.00017 0.00004 0.00019 73 3PZ 0.00010 -0.00014 0.00006 -0.00029 -0.00052 74 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 75 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 76 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 77 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 78 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 79 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 80 8 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 81 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 82 9 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 83 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 85 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 86 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 87 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 88 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 89 3S -0.00091 -0.00030 0.00003 0.00021 0.00052 90 3PX 0.00046 0.00010 -0.00022 -0.00031 0.00031 91 3PY -0.00014 0.00010 0.00017 -0.00004 0.00019 92 3PZ -0.00015 -0.00009 0.00006 -0.00029 0.00052 93 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 94 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 95 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 96 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 97 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 98 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 99 11 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 100 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 102 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 103 13 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 104 2S 0.00006 0.00002 -0.00012 -0.00011 0.00006 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 106 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 107 15 C 1S 0.00001 0.00000 -0.00012 0.70222 -0.70218 108 2S 0.00021 0.00021 -0.00037 0.03461 -0.03561 109 2PX -0.00024 -0.00009 -0.00006 -0.00042 0.00032 110 2PY -0.00011 -0.00010 -0.00013 -0.00028 -0.00007 111 2PZ 0.00020 0.00010 0.00003 0.00052 -0.00061 112 3S -0.00187 -0.00094 0.00100 -0.00727 0.01890 113 3PX 0.00112 0.00014 -0.00084 -0.00005 0.00002 114 3PY 0.00056 0.00038 0.00051 0.00055 0.00447 115 3PZ -0.00103 -0.00015 0.00071 -0.00060 0.00249 116 4XX 0.00010 0.00003 0.00012 -0.00638 0.00611 117 4YY 0.00014 -0.00004 -0.00003 -0.00643 0.00590 118 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00607 119 4XY 0.00005 0.00006 -0.00004 0.00009 0.00004 120 4XZ -0.00007 -0.00003 -0.00017 -0.00020 0.00020 121 4YZ -0.00004 -0.00006 -0.00001 0.00008 -0.00001 122 16 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 123 2S -0.00005 0.00009 0.00031 0.00163 -0.00089 124 17 C 1S -0.00001 0.00000 -0.00012 0.70184 0.70257 125 2S -0.00010 0.00028 -0.00037 0.03459 0.03563 126 2PX 0.00018 -0.00018 -0.00006 -0.00042 -0.00032 127 2PY -0.00006 0.00014 0.00013 0.00028 -0.00007 128 2PZ -0.00014 0.00017 0.00003 0.00052 0.00061 129 3S 0.00132 -0.00163 0.00100 -0.00726 -0.01891 130 3PX -0.00096 0.00059 -0.00084 -0.00005 -0.00002 131 3PY 0.00035 -0.00058 -0.00051 -0.00055 0.00447 132 3PZ 0.00087 -0.00056 0.00071 -0.00060 -0.00249 133 4XX -0.00007 0.00007 0.00012 -0.00638 -0.00611 134 4YY -0.00014 0.00002 -0.00003 -0.00643 -0.00590 135 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00607 136 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 137 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 138 4YZ -0.00001 0.00007 0.00001 -0.00008 -0.00001 139 18 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 140 2S 0.00008 0.00006 0.00031 0.00163 0.00089 141 19 O 1S 0.83406 0.53834 -0.00006 -0.00003 0.00013 142 2S 0.02159 0.01403 0.00005 0.00011 0.00031 143 2PX 0.00011 0.00006 0.00010 -0.00010 0.00007 144 2PY 0.00075 0.00045 0.00000 0.00004 0.00003 145 2PZ -0.00026 -0.00017 -0.00005 0.00003 -0.00003 146 3S 0.01120 0.00691 0.00094 -0.00008 -0.00324 147 3PX 0.00029 0.00011 -0.00058 0.00043 -0.00052 148 3PY 0.00027 0.00028 -0.00045 -0.00072 -0.00023 149 3PZ -0.00021 -0.00004 0.00039 0.00015 0.00001 150 4XX -0.00691 -0.00445 -0.00014 -0.00015 0.00034 151 4YY -0.00694 -0.00452 -0.00049 -0.00001 0.00036 152 4ZZ -0.00692 -0.00441 0.00005 -0.00005 0.00033 153 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 154 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 155 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 156 20 O 1S -0.53833 0.83407 -0.00006 -0.00003 -0.00013 157 2S -0.01390 0.02168 0.00005 0.00011 -0.00031 158 2PX -0.00008 0.00010 0.00010 -0.00010 -0.00007 159 2PY 0.00049 -0.00072 0.00000 -0.00004 0.00003 160 2PZ 0.00017 -0.00026 -0.00005 0.00003 0.00003 161 3S -0.00735 0.01091 0.00094 -0.00008 0.00324 162 3PX -0.00022 0.00022 -0.00058 0.00043 0.00052 163 3PY 0.00013 -0.00037 0.00045 0.00072 -0.00023 164 3PZ 0.00018 -0.00012 0.00039 0.00015 -0.00001 165 4XX 0.00446 -0.00690 -0.00014 -0.00015 -0.00034 166 4YY 0.00446 -0.00698 -0.00049 -0.00001 -0.00036 167 4ZZ 0.00449 -0.00686 0.00005 -0.00005 -0.00033 168 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 169 4XZ -0.00001 0.00003 0.00017 0.00030 0.00037 170 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 171 21 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 172 2S 0.00008 0.00036 0.04865 -0.00053 0.00000 173 2PX 0.00006 0.00026 0.00093 0.00014 0.00000 174 2PY -0.00043 0.00009 0.00000 0.00000 -0.00006 175 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00058 -0.00271 -0.01346 0.00269 0.00000 177 3PX -0.00017 -0.00080 -0.00021 0.00125 0.00000 178 3PY 0.00116 -0.00025 0.00000 0.00000 -0.00003 179 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 180 4XX 0.00003 0.00014 -0.00874 0.00018 0.00000 181 4YY 0.00008 0.00037 -0.00875 0.00004 0.00000 182 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 183 4XY -0.00019 0.00004 0.00000 0.00000 0.00004 184 4XZ -0.00001 -0.00005 -0.00006 -0.00017 0.00000 185 4YZ 0.00006 -0.00001 0.00000 0.00000 -0.00006 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0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.024796 0.003490 -0.005807 -0.030118 0.000899 0.001827 2 C 0.371237 -0.037707 -0.034290 -0.035090 0.001629 0.002206 3 C -0.035092 0.001629 0.002205 0.371241 -0.037710 -0.034289 4 C -0.030116 0.000899 0.001828 -0.024796 0.003489 -0.005805 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075082 0.356912 0.368641 0.329148 -0.028744 -0.035154 8 H 0.356912 0.625244 -0.043449 -0.028745 -0.011487 0.004711 9 H 0.368641 -0.043449 0.601474 -0.035154 0.004711 -0.010679 10 C 0.329148 -0.028745 -0.035154 5.075083 0.356910 0.368641 11 H -0.028744 -0.011487 0.004711 0.356910 0.625250 -0.043450 12 H -0.035154 0.004711 -0.010679 0.368641 -0.043450 0.601475 13 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001211 -0.000543 14 H -0.053191 -0.001212 -0.000542 0.005215 -0.000165 -0.000109 15 C -0.008677 0.000464 0.000388 -0.016330 -0.005289 0.002106 16 H 0.000177 -0.000510 0.000014 -0.002067 0.007913 -0.000275 17 C -0.016332 -0.005288 0.002106 -0.008677 0.000464 0.000388 18 H -0.002065 0.007911 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038391 -0.027139 0.001155 -0.014278 -0.000241 2 C 0.000197 0.361728 -0.005098 0.001566 0.108682 -0.025385 3 C 0.361728 0.000197 0.108681 -0.025385 -0.005099 0.001566 4 C -0.038391 0.007059 -0.014277 -0.000242 -0.027138 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008677 0.000177 -0.016332 -0.002065 8 H -0.000165 -0.001212 0.000464 -0.000510 -0.005288 0.007911 9 H -0.000109 -0.000542 0.000388 0.000014 0.002106 -0.000275 10 C -0.053191 0.005215 -0.016330 -0.002067 -0.008677 0.000177 11 H -0.001211 -0.000165 -0.005289 0.007913 0.000464 -0.000511 12 H -0.000543 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610157 -0.000003 -0.008925 0.000007 0.000944 -0.000045 14 H -0.000003 0.610155 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008925 0.000944 4.925819 0.363412 0.511385 -0.045550 16 H 0.000007 -0.000045 0.363412 0.566947 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511385 -0.045551 4.925818 0.363412 18 H -0.000045 0.000007 -0.045550 -0.000242 0.363412 0.566950 19 O 0.000694 -0.000014 0.232652 -0.034866 -0.040897 0.002095 20 O -0.000014 0.000695 -0.040897 0.002095 0.232652 -0.034866 21 C -0.000074 -0.000074 -0.062514 0.005511 -0.062513 0.005511 22 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000721 23 H 0.000003 0.000003 0.005086 -0.000316 0.005085 -0.000316 19 20 21 22 23 1 C 0.002495 0.001624 0.002094 0.000173 -0.000027 2 C -0.000063 -0.020446 0.001062 -0.000104 0.000223 3 C -0.020444 -0.000063 0.001062 -0.000104 0.000223 4 C 0.001625 0.002494 0.002093 0.000173 -0.000027 5 H -0.000013 0.000455 0.000109 0.000002 0.000088 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000172 0.000367 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000695 -0.000074 0.000000 0.000003 15 C 0.232652 -0.040897 -0.062514 0.005053 0.005086 16 H -0.034866 0.002095 0.005511 0.000721 -0.000316 17 C -0.040897 0.232652 -0.062513 0.005053 0.005085 18 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 19 O 8.198860 -0.046014 0.265672 -0.050470 -0.034083 20 O -0.046014 8.198873 0.265667 -0.050469 -0.034083 21 C 0.265672 0.265667 4.653398 0.344925 0.370047 22 H -0.050470 -0.050469 0.344925 0.685950 -0.067649 23 H -0.034083 -0.034083 0.370047 -0.067649 0.603082 Mulliken charges: 1 1 C -0.101597 2 C -0.147908 3 C -0.147908 4 C -0.101593 5 H 0.123297 6 H 0.123297 7 C -0.278294 8 H 0.127345 9 H 0.149027 10 C -0.278294 11 H 0.127344 12 H 0.149026 13 H 0.124723 14 H 0.124724 15 C 0.078412 16 H 0.160071 17 C 0.078412 18 H 0.160069 19 O -0.478335 20 O -0.478341 21 C 0.207927 22 H 0.126017 23 H 0.152577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C -0.023183 3 C -0.023185 4 C 0.021704 7 C -0.001921 10 C -0.001924 15 C 0.238482 17 C 0.238481 19 O -0.478335 20 O -0.478341 21 C 0.486521 APT charges: 1 1 C -0.068061 2 C 0.096369 3 C 0.096360 4 C -0.068044 5 H 0.007985 6 H 0.007985 7 C 0.094287 8 H -0.045912 9 H -0.051918 10 C 0.094287 11 H -0.045914 12 H -0.051917 13 H -0.023348 14 H -0.023346 15 C 0.311550 16 H 0.010280 17 C 0.311550 18 H 0.010281 19 O -0.647140 20 O -0.647130 21 C 0.812939 22 H -0.128395 23 H -0.052748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060076 2 C 0.073023 3 C 0.073012 4 C -0.060059 7 C -0.003544 10 C -0.003544 15 C 0.321830 17 C 0.321831 19 O -0.647140 20 O -0.647130 21 C 0.631796 Electronic spatial extent (au): = 1485.1518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= 0.0001 XZ= -2.8244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8577 XY= 0.0001 XZ= -2.8244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7688 YYY= -0.0002 ZZZ= -0.9043 XYY= 4.0792 XXY= -0.0003 XXZ= 0.4502 XZZ= -11.0206 YZZ= -0.0001 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8812 YYYY= -453.5194 ZZZZ= -374.8216 XXXY= 0.0009 XXXZ= -18.8569 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -10.3958 ZZZY= -0.0007 XXYY= -281.2184 XXZZ= -255.2244 YYZZ= -134.5007 XXYZ= 0.0008 YYXZ= -1.1866 ZZXY= 0.0001 N-N= 6.491473715701D+02 E-N=-2.463402485304D+03 KE= 4.958692850683D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026210 2 O -19.168145 29.026408 3 O -10.286021 15.888300 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891295 9 O -10.184982 15.885120 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290471 13 O -1.006407 2.783781 14 O -0.830583 1.393775 15 O -0.761100 1.732922 16 O -0.735993 1.473514 17 O -0.729959 1.511906 18 O -0.641462 1.871426 19 O -0.607851 1.696793 20 O -0.606735 1.505099 21 O -0.585295 1.405904 22 O -0.528810 1.344190 23 O -0.500668 1.235637 24 O -0.494693 0.988543 25 O -0.470843 1.372459 26 O -0.453095 1.129735 27 O -0.451443 1.558038 28 O -0.439881 1.455837 29 O -0.408474 1.373781 30 O -0.397518 1.222879 31 O -0.388484 1.335227 32 O -0.379532 1.738020 33 O -0.362681 1.577203 34 O -0.351210 2.030529 35 O -0.345828 1.372149 36 O -0.328505 2.080159 37 O -0.322521 1.474575 38 O -0.317248 1.376126 39 O -0.274649 1.485688 40 O -0.196482 1.364457 41 O -0.190514 1.731279 42 V -0.004620 1.485934 43 V 0.015433 1.609504 44 V 0.081001 0.915247 45 V 0.109309 1.687711 46 V 0.112676 1.183762 47 V 0.119649 0.934079 48 V 0.130578 1.027784 49 V 0.133835 1.168558 50 V 0.145663 1.769722 51 V 0.154506 1.476253 52 V 0.169648 1.340493 53 V 0.171652 1.165928 54 V 0.175191 1.480743 55 V 0.180018 1.674006 56 V 0.197235 1.280005 57 V 0.202998 1.210210 58 V 0.212506 2.247424 59 V 0.242898 1.377315 60 V 0.243186 1.426401 61 V 0.247893 1.298379 62 V 0.305768 1.659867 63 V 0.317429 1.461580 64 V 0.328672 1.784367 65 V 0.375845 2.420559 66 V 0.435524 1.974858 67 V 0.470780 1.836065 68 V 0.482678 1.849516 69 V 0.487318 1.723783 70 V 0.505735 1.943558 71 V 0.530408 2.089297 72 V 0.534096 2.108591 73 V 0.546822 2.682767 74 V 0.570172 2.010603 75 V 0.573647 2.105148 76 V 0.582500 1.892886 77 V 0.582920 2.333205 78 V 0.605968 2.037504 79 V 0.626448 1.941505 80 V 0.646685 2.544747 81 V 0.651716 2.585750 82 V 0.680284 2.396480 83 V 0.691773 2.207470 84 V 0.725478 2.419977 85 V 0.738150 2.502926 86 V 0.747110 2.102224 87 V 0.763058 2.595402 88 V 0.804860 2.689973 89 V 0.813031 2.493368 90 V 0.824738 2.636206 91 V 0.835676 2.550318 92 V 0.847814 2.543812 93 V 0.849114 2.717499 94 V 0.859112 2.467552 95 V 0.866605 2.758925 96 V 0.882297 2.477128 97 V 0.888054 2.763390 98 V 0.891083 2.716572 99 V 0.897250 2.421028 100 V 0.904017 2.640426 101 V 0.919500 2.645889 102 V 0.950550 2.581711 103 V 0.962275 2.723176 104 V 0.973369 2.502681 105 V 0.985605 2.701737 106 V 1.011358 2.626906 107 V 1.053437 2.444089 108 V 1.076113 2.863433 109 V 1.120437 2.670293 110 V 1.129671 2.448797 111 V 1.140317 2.491339 112 V 1.148105 2.912348 113 V 1.199615 2.731657 114 V 1.202987 2.410003 115 V 1.251518 2.443009 116 V 1.289970 2.614513 117 V 1.314331 3.088345 118 V 1.329326 2.513763 119 V 1.399919 2.550919 120 V 1.415037 2.593795 121 V 1.441401 2.613811 122 V 1.462978 2.614750 123 V 1.486729 2.665669 124 V 1.533139 2.751279 125 V 1.563857 2.815566 126 V 1.584153 2.784680 127 V 1.629003 2.826464 128 V 1.644021 2.794668 129 V 1.679861 2.875104 130 V 1.732422 2.883868 131 V 1.746846 2.873351 132 V 1.759803 3.108722 133 V 1.792157 3.008155 134 V 1.857995 3.081153 135 V 1.870897 3.167631 136 V 1.893811 3.375215 137 V 1.898638 3.266042 138 V 1.944174 3.272842 139 V 1.961285 3.454033 140 V 1.963134 3.439899 141 V 1.988868 3.731270 142 V 2.013158 3.677592 143 V 2.015461 3.676349 144 V 2.023243 3.500482 145 V 2.059251 3.569058 146 V 2.077817 3.498399 147 V 2.098817 3.469755 148 V 2.113566 3.535457 149 V 2.181239 3.674422 150 V 2.183733 3.631575 151 V 2.237842 3.551374 152 V 2.261894 3.625865 153 V 2.278215 3.580905 154 V 2.279625 3.533976 155 V 2.316283 3.724491 156 V 2.318614 3.591505 157 V 2.372397 3.754119 158 V 2.414592 3.847200 159 V 2.448603 3.809392 160 V 2.459892 3.794920 161 V 2.464065 3.874422 162 V 2.482330 3.840167 163 V 2.510891 4.035291 164 V 2.550415 3.953398 165 V 2.590777 4.382858 166 V 2.633656 4.414808 167 V 2.648746 4.252936 168 V 2.674129 4.230540 169 V 2.691907 4.389542 170 V 2.701509 4.314834 171 V 2.754755 4.306813 172 V 2.767598 4.287623 173 V 2.803458 4.638531 174 V 2.888681 4.501863 175 V 2.896743 4.660073 176 V 2.943394 4.756896 177 V 3.132756 4.935423 178 V 3.137585 4.878539 179 V 4.011888 10.923900 180 V 4.124316 10.774098 181 V 4.127733 10.127357 182 V 4.223123 10.317912 183 V 4.288358 10.231827 184 V 4.360764 10.435633 185 V 4.379912 10.329755 186 V 4.448625 10.394576 187 V 4.509003 10.502707 188 V 4.603260 10.567485 189 V 4.870959 11.529680 Total kinetic energy from orbitals= 4.958692850683D+02 Exact polarizability: 113.355 0.000 96.187 1.770 0.000 95.221 Approx polarizability: 162.474 -0.001 176.001 16.890 0.001 166.127 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 --- -520.9319 -6.3913 -4.6860 -4.6037 -0.0009 -0.0009 Low frequencies --- 0.0007 65.8819 111.0935 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1844065 6.7623330 5.4562848 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 -- -520.9319 65.8715 111.0929 Red. masses -- 7.0575 3.4204 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 7 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 8 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 9 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 10 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 11 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 12 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 13 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 14 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 15 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8470 162.6230 167.6215 Red. masses -- 4.4019 2.6032 4.6589 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 2 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 5 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 6 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 7 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 8 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 9 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 10 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 11 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 12 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 13 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 14 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 15 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 16 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 19 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5610 264.5673 391.1443 Red. masses -- 4.1728 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5615 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 5 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 6 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 7 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 8 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 9 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 10 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 12 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 13 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 14 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 15 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 16 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 10 11 12 A A A Frequencies -- 527.5263 549.2874 582.5745 Red. masses -- 3.2829 5.4809 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1341 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 2 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 4 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 5 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 6 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 7 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 8 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 9 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 10 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 11 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 12 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 13 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 14 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 15 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 16 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 17 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 19 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3790 700.9937 744.6228 Red. masses -- 5.4916 1.1696 6.5798 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4054 19.8454 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 2 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 4 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 5 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 6 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 7 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 8 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 9 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 10 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 11 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 12 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 13 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 14 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 15 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 16 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 17 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 18 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 19 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1988 817.5857 818.3772 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4366 0.9511 26.6162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 0.04 -0.01 0.03 0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 5 1 0.27 0.08 0.09 0.28 0.01 0.07 0.13 0.05 0.00 6 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 7 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 8 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 9 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 10 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 11 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 12 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 13 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 14 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 15 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 16 1 0.38 -0.18 0.33 0.01 0.02 0.04 -0.40 0.20 -0.48 17 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 18 1 0.38 0.18 0.33 -0.01 0.02 -0.04 0.40 0.20 0.48 19 8 0.00 0.01 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.01 20 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 0.01 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5993 849.3888 866.8360 Red. masses -- 1.9909 1.6200 3.8476 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6362 1.7941 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 2 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 3 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 5 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 6 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 7 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 8 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 9 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 10 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 11 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 12 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 13 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 14 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 15 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 16 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8622 961.4570 961.7341 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1786 0.7976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 4 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.12 0.04 -0.03 5 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 6 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 -0.53 0.12 -0.32 7 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 8 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 9 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 10 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 11 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 12 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 13 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.11 14 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.11 15 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 16 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 18 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1215 1008.1357 1016.8898 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0237 6.3568 2.3036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 -0.04 -0.03 2 6 0.00 0.04 0.01 -0.06 -0.08 -0.02 0.03 -0.02 0.02 3 6 0.00 0.04 -0.01 0.06 -0.08 0.02 0.03 0.02 0.02 4 6 -0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 0.04 -0.03 5 1 0.01 -0.02 -0.02 -0.33 -0.04 -0.01 0.08 -0.05 0.02 6 1 -0.01 -0.02 0.02 0.33 -0.04 0.01 0.08 0.05 0.02 7 6 -0.03 -0.02 0.01 0.06 0.03 -0.06 -0.02 0.03 0.01 8 1 0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 0.09 0.05 9 1 -0.02 -0.03 0.02 0.05 0.05 -0.05 0.01 -0.04 -0.02 10 6 0.03 -0.02 -0.01 -0.06 0.03 0.06 -0.02 -0.03 0.01 11 1 -0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 -0.09 0.05 12 1 0.02 -0.03 -0.02 -0.05 0.05 0.05 0.01 0.04 -0.02 13 1 0.07 0.03 0.00 -0.51 0.01 -0.25 -0.12 0.05 0.04 14 1 -0.07 0.03 0.00 0.51 0.01 0.25 -0.12 -0.05 0.04 15 6 -0.05 0.00 0.08 0.02 -0.02 0.02 0.21 -0.04 -0.18 16 1 -0.38 -0.25 0.15 -0.12 0.01 -0.07 0.22 -0.12 -0.13 17 6 0.05 0.00 -0.08 -0.02 -0.02 -0.02 0.21 0.04 -0.18 18 1 0.38 -0.25 -0.15 0.12 0.01 0.07 0.22 0.12 -0.13 19 8 -0.06 0.17 -0.02 -0.01 0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 0.01 0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.24 0.00 0.00 -0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9485 1051.8557 1072.3435 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6113 5.3944 82.5846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 4 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 5 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 6 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 7 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 8 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 9 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 10 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 11 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 12 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 13 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 14 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 15 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 16 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 17 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2171 1111.3747 1163.9634 Red. masses -- 3.0195 1.7462 1.5057 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4121 4.7887 9.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 5 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 6 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 7 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 8 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 9 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 11 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 12 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 13 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 14 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 15 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 16 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 17 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 18 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6603 1191.3268 1198.8596 Red. masses -- 1.1788 1.1627 1.9784 Frc consts -- 0.9797 0.9723 1.6754 IR Inten -- 65.2172 0.0072 235.7600 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 0.00 0.00 4 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 5 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 6 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 7 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 9 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 10 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 12 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 13 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 14 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 15 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 16 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 18 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5692 1233.9268 1290.5956 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3206 4.8114 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 7 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 8 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 9 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 10 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 11 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 12 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 13 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 15 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 16 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 18 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0129 1324.0184 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8590 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 7 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 8 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 9 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 10 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 11 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 12 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 13 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 14 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 15 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 17 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1409 1459.6441 1461.2559 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4396 58.7559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 5 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 6 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 7 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 9 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 10 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 12 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 13 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 14 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 16 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5660 1518.1600 1539.0059 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7033 0.8049 9.8835 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 4 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 5 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 6 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 7 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 8 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 9 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 10 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 11 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 12 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 13 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 14 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 15 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9752 1573.4720 1613.1443 Red. masses -- 2.6965 1.2341 3.8025 Frc consts -- 3.9109 1.8001 5.8299 IR Inten -- 18.6336 1.2053 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.21 2 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 3 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 4 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.21 5 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 6 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 7 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 8 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 9 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 10 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 11 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 12 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 13 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 14 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 15 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 16 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 17 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 18 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.23 0.00 -0.35 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7244 3016.5001 3032.3279 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6996 36.2151 76.5045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 8 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 9 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 10 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 11 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.16 -0.42 12 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4178 3058.2838 3111.4642 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7215 54.7744 40.9709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 8 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 9 1 0.36 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 10 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 11 1 -0.11 -0.20 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 12 1 -0.36 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3530 3163.3308 3182.8040 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0044 2.4065 29.6868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 5 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 -0.26 0.31 0.49 6 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.09 0.62 0.03 0.09 0.66 0.03 0.04 0.31 0.02 14 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 -0.04 0.31 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6363 3240.2329 3259.6150 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2848 0.3587 8.2286 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 14 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.888981806.423141945.93020 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.84 189.70 233.98 241.17 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.89 1744.61 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.07 4362.84 4364.41 4400.18 4476.70 4547.04 4551.32 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133114D-72 -72.875777 -167.802678 Total V=0 0.126445D+17 16.101903 37.076002 Vib (Bot) 0.279907D-86 -86.552986 -199.295615 Vib (Bot) 1 0.313269D+01 0.495917 1.141892 Vib (Bot) 2 0.184318D+01 0.265567 0.611492 Vib (Bot) 3 0.154551D+01 0.189071 0.435352 Vib (Bot) 4 0.124214D+01 0.094172 0.216839 Vib (Bot) 5 0.120320D+01 0.080336 0.184981 Vib (Bot) 6 0.845958D+00 -0.072651 -0.167286 Vib (Bot) 7 0.732488D+00 -0.135200 -0.311309 Vib (Bot) 8 0.458613D+00 -0.338553 -0.779548 Vib (Bot) 9 0.303866D+00 -0.517318 -1.191169 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260892D+00 -0.583539 -1.343648 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265885D+03 2.424694 5.583064 Vib (V=0) 1 0.367234D+01 0.564943 1.300829 Vib (V=0) 2 0.240979D+01 0.381980 0.879541 Vib (V=0) 3 0.212437D+01 0.327231 0.753477 Vib (V=0) 4 0.183900D+01 0.264582 0.609222 Vib (V=0) 5 0.180295D+01 0.255984 0.589424 Vib (V=0) 6 0.148267D+01 0.171045 0.393846 Vib (V=0) 7 0.138687D+01 0.142036 0.327049 Vib (V=0) 8 0.117847D+01 0.071320 0.164220 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645104D+06 5.809630 13.377167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000909 0.000000092 -0.000000446 2 6 0.000000420 -0.000000079 -0.000000505 3 6 -0.000000024 -0.000000043 -0.000000274 4 6 0.000000863 -0.000000069 -0.000000383 5 1 0.000001213 -0.000000065 -0.000000076 6 1 0.000001273 -0.000000025 -0.000000041 7 6 -0.000000429 0.000000146 -0.000001003 8 1 -0.000001042 -0.000000057 -0.000000903 9 1 -0.000000170 0.000000085 -0.000001791 10 6 -0.000000274 0.000000020 -0.000001029 11 1 -0.000000836 -0.000000055 -0.000000955 12 1 -0.000000259 -0.000000046 -0.000001538 13 1 0.000000263 -0.000000035 -0.000000381 14 1 0.000000230 -0.000000018 -0.000000299 15 6 -0.000000444 0.000001438 0.000000662 16 1 -0.000000975 0.000000142 0.000000281 17 6 -0.000000406 0.000000592 -0.000000346 18 1 -0.000000960 -0.000000011 0.000000319 19 8 0.000001729 -0.000003698 0.000001987 20 8 -0.000001364 -0.000003927 0.000001443 21 6 -0.000000005 0.000004910 0.000001446 22 1 -0.000000200 0.000001153 0.000002020 23 1 0.000000488 -0.000000449 0.000001814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003246 RMS 0.000000440 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 0.56945 0.56944 0.17307 -0.17307 -0.15254 D76 D1 D29 D13 D35 1 0.15253 0.12040 -0.12040 -0.11463 0.11463 Angle between quadratic step and forces= 82.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34830 0.00000 0.00000 0.00002 0.00002 4.34832 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34836 0.00000 0.00000 -0.00003 -0.00003 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.68438 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A7 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A9 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A10 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 1.69849 0.00000 0.00000 0.00001 0.00001 1.69849 A13 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A14 1.64392 0.00000 0.00000 0.00002 0.00002 1.64394 A15 1.73627 0.00000 0.00000 0.00000 0.00000 1.73626 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A32 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A33 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A34 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A35 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A36 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A38 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A39 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A40 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A41 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A44 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D2 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D3 1.15235 0.00000 0.00000 -0.00001 -0.00001 1.15234 D4 2.81016 0.00000 0.00000 0.00002 0.00002 2.81018 D5 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D6 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.89300 0.00000 0.00000 0.00001 0.00001 -2.89298 D9 2.89297 0.00000 0.00000 0.00001 0.00001 2.89298 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.72550 0.00000 0.00000 -0.00007 -0.00007 2.72543 D12 -1.55801 0.00000 0.00000 -0.00007 -0.00007 -1.55809 D13 0.55055 0.00000 0.00000 -0.00007 -0.00007 0.55048 D14 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D15 1.16934 0.00000 0.00000 -0.00005 -0.00005 1.16928 D16 -3.00529 0.00000 0.00000 -0.00005 -0.00005 -3.00534 D17 0.96158 0.00000 0.00000 -0.00005 -0.00005 0.96153 D18 2.96125 0.00000 0.00000 -0.00005 -0.00005 2.96120 D19 -1.21338 0.00000 0.00000 -0.00005 -0.00005 -1.21342 D20 -0.99647 0.00000 0.00000 -0.00004 -0.00004 -0.99651 D21 3.03991 0.00000 0.00000 -0.00004 -0.00004 3.03987 D22 1.00149 0.00000 0.00000 -0.00005 -0.00005 1.00145 D23 1.12709 0.00000 0.00000 -0.00003 -0.00003 1.12706 D24 -1.11972 0.00000 0.00000 -0.00003 -0.00003 -1.11975 D25 3.12506 0.00000 0.00000 -0.00004 -0.00004 3.12502 D26 -3.11062 0.00000 0.00000 -0.00003 -0.00003 -3.11066 D27 0.92576 0.00000 0.00000 -0.00004 -0.00004 0.92572 D28 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D29 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D30 -2.81019 0.00000 0.00000 0.00001 0.00001 -2.81018 D31 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D32 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D33 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D34 1.73971 0.00000 0.00000 -0.00001 -0.00001 1.73970 D35 -0.55041 0.00000 0.00000 -0.00006 -0.00006 -0.55048 D36 -2.72536 0.00000 0.00000 -0.00006 -0.00006 -2.72543 D37 1.55815 0.00000 0.00000 -0.00007 -0.00007 1.55809 D38 3.00539 0.00000 0.00000 -0.00005 -0.00005 3.00534 D39 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83039 D40 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D41 1.21347 0.00000 0.00000 -0.00005 -0.00005 1.21342 D42 -0.96148 0.00000 0.00000 -0.00005 -0.00005 -0.96153 D43 -2.96115 0.00000 0.00000 -0.00005 -0.00005 -2.96120 D44 -3.03983 0.00000 0.00000 -0.00003 -0.00003 -3.03987 D45 0.99654 0.00000 0.00000 -0.00003 -0.00003 0.99651 D46 -1.00142 0.00000 0.00000 -0.00003 -0.00003 -1.00145 D47 1.11978 0.00000 0.00000 -0.00003 -0.00003 1.11975 D48 -1.12703 0.00000 0.00000 -0.00003 -0.00003 -1.12706 D49 -3.12499 0.00000 0.00000 -0.00002 -0.00002 -3.12502 D50 -0.92569 0.00000 0.00000 -0.00003 -0.00003 -0.92572 D51 3.11069 0.00000 0.00000 -0.00003 -0.00003 3.11066 D52 1.11273 0.00000 0.00000 -0.00003 -0.00003 1.11270 D53 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D54 2.16723 0.00000 0.00000 0.00009 0.00009 2.16732 D55 -2.09741 0.00000 0.00000 0.00009 0.00009 -2.09732 D56 -2.16741 0.00000 0.00000 0.00009 0.00009 -2.16732 D57 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D58 2.01845 0.00000 0.00000 0.00010 0.00010 2.01855 D59 2.09722 0.00000 0.00000 0.00009 0.00009 2.09732 D60 -2.01865 0.00000 0.00000 0.00010 0.00010 -2.01855 D61 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D62 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D63 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D64 -1.91799 0.00000 0.00000 0.00004 0.00004 -1.91794 D65 -1.77287 0.00000 0.00000 0.00002 0.00002 -1.77285 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.59238 0.00000 0.00000 0.00002 0.00002 2.59239 D68 1.91792 0.00000 0.00000 0.00002 0.00002 1.91794 D69 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 2.16063 0.00000 0.00000 0.00002 0.00002 2.16065 D72 -2.47178 0.00000 0.00000 0.00003 0.00003 -2.47174 D73 0.18714 0.00000 0.00000 0.00003 0.00003 0.18717 D74 -2.16059 0.00000 0.00000 -0.00006 -0.00006 -2.16065 D75 -0.18710 0.00000 0.00000 -0.00007 -0.00007 -0.18717 D76 2.47179 0.00000 0.00000 -0.00005 -0.00005 2.47174 D77 -0.30137 0.00000 0.00000 -0.00007 -0.00007 -0.30144 D78 1.78332 0.00000 0.00000 -0.00007 -0.00007 1.78325 D79 -2.37596 0.00000 0.00000 -0.00007 -0.00007 -2.37604 D80 0.30135 0.00000 0.00000 0.00009 0.00009 0.30144 D81 -1.78333 0.00000 0.00000 0.00009 0.00009 -1.78325 D82 2.37596 0.00000 0.00000 0.00008 0.00008 2.37604 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.799948D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6683 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3171 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9487 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1913 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4799 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6694 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3161 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9485 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1896 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4808 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1308 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.165 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0578 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8255 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3239 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9628 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.184 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8253 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1647 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0584 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1841 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3236 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5812 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.05 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2646 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2478 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4617 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.951 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0507 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5827 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2633 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2471 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9515 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4613 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8384 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8377 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2926 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8902 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5614 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8906 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5607 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2874 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1567 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.025 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0105 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4546 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6771 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7566 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7552 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1595 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2676 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5439 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5748 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.998 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1904 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0943 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6672 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5213 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0937 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1738 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3814 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5775 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.155 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0526 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2255 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.042 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7505 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2861 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0122 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1557 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.454 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0237 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.678 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5363 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1517 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2756 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1959 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5806 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9921 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5268 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0886 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6613 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1696 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0978 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.377 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1586 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5741 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0489 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.038 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2294 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7546 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.005 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.173 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1728 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1835 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0055 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6488 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.162 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.66 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0057 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0024 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5752 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8925 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5777 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5322 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.8886 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5337 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0015 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.7949 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6223 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7224 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.7928 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7199 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.6234 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2672 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1768 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1327 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2663 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1775 -DE/DX = 0.0 ! ! 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DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 9 minutes 31.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:31:33 2018.