Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10460. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to b erry on BLY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0556 0.83079 -0.54154 C 0.9305 1.3438 0.32878 C 0.5754 0.6389 1.47536 C 0.629 -0.76667 1.42693 C 1.05263 -1.36644 0.25145 C 2.10577 -0.70961 -0.6055 H 1.9982 1.25732 -1.55979 H 0.75259 2.41842 0.27674 H 0.09947 1.14021 2.31222 H 0.18589 -1.35592 2.22508 H 0.9255 -2.43683 0.10299 H 2.03606 -1.05451 -1.65395 C -2.40433 -0.03729 0.32839 C -0.62334 -0.66518 -0.98927 C -0.62408 0.73339 -0.92018 H -2.23645 -0.08046 1.41248 H -0.26655 -1.35407 -1.7282 H -0.32898 1.47182 -1.64419 H -3.45021 -0.03977 -0.00308 O -1.73322 -1.17125 -0.2888 O -1.76757 1.15518 -0.19908 H 3.00932 1.21047 -0.11626 H 3.09853 -1.05816 -0.24746 Add virtual bond connecting atoms C14 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C15 and C2 Dist= 3.94D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5121 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5425 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1055 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1111 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.392 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.0855 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4074 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.386 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5083 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0881 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.2 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1114 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.4551 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.4511 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.4003 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0714 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.4066 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0754 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.4161 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7591 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.1382 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.6034 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.414 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.2192 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.3834 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4791 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.3566 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 96.3526 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 119.7828 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 98.9121 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 97.9462 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 117.8832 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.8667 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.2966 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.2288 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.0521 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.8621 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.4535 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.3783 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 96.1727 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 115.624 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 94.1686 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 98.4885 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8681 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.4072 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 109.2001 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.0269 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 107.7037 calculate D2E/DX2 analytically ! ! A30 A(12,6,23) 105.3023 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 116.3597 calculate D2E/DX2 analytically ! ! A32 A(16,13,20) 108.5227 calculate D2E/DX2 analytically ! ! A33 A(16,13,21) 108.9138 calculate D2E/DX2 analytically ! ! A34 A(19,13,20) 108.0453 calculate D2E/DX2 analytically ! ! A35 A(19,13,21) 108.0802 calculate D2E/DX2 analytically ! ! A36 A(20,13,21) 106.49 calculate D2E/DX2 analytically ! ! A37 A(5,14,15) 106.9142 calculate D2E/DX2 analytically ! ! A38 A(5,14,17) 86.0042 calculate D2E/DX2 analytically ! ! A39 A(5,14,20) 101.8629 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 132.5633 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 109.5331 calculate D2E/DX2 analytically ! ! A42 A(17,14,20) 112.017 calculate D2E/DX2 analytically ! ! A43 A(2,15,14) 108.7535 calculate D2E/DX2 analytically ! ! A44 A(2,15,18) 89.866 calculate D2E/DX2 analytically ! ! A45 A(2,15,21) 102.1095 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 130.7262 calculate D2E/DX2 analytically ! ! A47 A(14,15,21) 108.8465 calculate D2E/DX2 analytically ! ! A48 A(18,15,21) 111.0913 calculate D2E/DX2 analytically ! ! A49 A(13,20,14) 107.144 calculate D2E/DX2 analytically ! ! A50 A(13,21,15) 107.137 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.4899 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.4425 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -68.5142 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 160.0828 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -45.8496 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 56.0788 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -85.0157 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) 69.0519 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 170.9802 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -2.001 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 122.917 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -121.7595 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -126.9893 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -2.0714 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 113.2521 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 117.5745 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,12) -117.5076 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) -2.1841 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -36.6799 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 154.4614 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 170.4057 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 1.547 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,4) 65.8705 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,9) -102.9882 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,14) 64.6307 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) -68.8596 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,21) 179.5762 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,14) -56.6113 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,18) 169.8984 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,21) 58.3341 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,14) -178.5861 calculate D2E/DX2 analytically ! ! D32 D(8,2,15,18) 47.9236 calculate D2E/DX2 analytically ! ! D33 D(8,2,15,21) -63.6407 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 1.0705 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -168.4247 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 169.9953 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.5002 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 34.1571 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -167.9984 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,14) -64.3774 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -156.4364 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 1.4081 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,14) 105.0291 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.916 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -156.4961 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) 88.7009 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 169.2353 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 44.6552 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,23) -70.1478 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 67.7507 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -56.8293 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,23) -171.6324 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,15) 57.8971 calculate D2E/DX2 analytically ! ! D54 D(4,5,14,17) -168.6728 calculate D2E/DX2 analytically ! ! D55 D(4,5,14,20) -56.9989 calculate D2E/DX2 analytically ! ! D56 D(6,5,14,15) -63.3701 calculate D2E/DX2 analytically ! ! D57 D(6,5,14,17) 70.06 calculate D2E/DX2 analytically ! ! D58 D(6,5,14,20) -178.2661 calculate D2E/DX2 analytically ! ! D59 D(11,5,14,15) 179.9317 calculate D2E/DX2 analytically ! ! D60 D(11,5,14,17) -46.6382 calculate D2E/DX2 analytically ! ! D61 D(11,5,14,20) 65.0357 calculate D2E/DX2 analytically ! ! D62 D(16,13,20,14) -108.7724 calculate D2E/DX2 analytically ! ! D63 D(19,13,20,14) 124.2403 calculate D2E/DX2 analytically ! ! D64 D(21,13,20,14) 8.3374 calculate D2E/DX2 analytically ! ! D65 D(16,13,21,15) 107.5185 calculate D2E/DX2 analytically ! ! D66 D(19,13,21,15) -125.2104 calculate D2E/DX2 analytically ! ! D67 D(20,13,21,15) -9.331 calculate D2E/DX2 analytically ! ! D68 D(5,14,15,2) -0.8147 calculate D2E/DX2 analytically ! ! D69 D(5,14,15,18) 105.9861 calculate D2E/DX2 analytically ! ! D70 D(5,14,15,21) -111.3009 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,2) -101.2067 calculate D2E/DX2 analytically ! ! D72 D(17,14,15,18) 5.5941 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,21) 148.3071 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,2) 108.8107 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,18) -144.3885 calculate D2E/DX2 analytically ! ! D76 D(20,14,15,21) -1.6755 calculate D2E/DX2 analytically ! ! D77 D(5,14,20,13) 108.7092 calculate D2E/DX2 analytically ! ! D78 D(15,14,20,13) -4.243 calculate D2E/DX2 analytically ! ! D79 D(17,14,20,13) -160.8246 calculate D2E/DX2 analytically ! ! D80 D(2,15,21,13) -107.9617 calculate D2E/DX2 analytically ! ! D81 D(14,15,21,13) 6.9155 calculate D2E/DX2 analytically ! ! D82 D(18,15,21,13) 157.439 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 2.055599 0.830791 -0.541544 2 6 0 0.930499 1.343795 0.328775 3 6 0 0.575397 0.638897 1.475359 4 6 0 0.629001 -0.766667 1.426932 5 6 0 1.052629 -1.366439 0.251445 6 6 0 2.105772 -0.709609 -0.605501 7 1 0 1.998198 1.257324 -1.559793 8 1 0 0.752588 2.418422 0.276737 9 1 0 0.099467 1.140209 2.312216 10 1 0 0.185892 -1.355917 2.225083 11 1 0 0.925496 -2.436833 0.102986 12 1 0 2.036055 -1.054509 -1.653949 13 6 0 -2.404331 -0.037294 0.328390 14 6 0 -0.623339 -0.665184 -0.989269 15 6 0 -0.624076 0.733385 -0.920179 16 1 0 -2.236454 -0.080459 1.412481 17 1 0 -0.266552 -1.354070 -1.728199 18 1 0 -0.328981 1.471823 -1.644185 19 1 0 -3.450212 -0.039772 -0.003077 20 8 0 -1.733215 -1.171252 -0.288800 21 8 0 -1.767566 1.155181 -0.199078 22 1 0 3.009317 1.210470 -0.116261 23 1 0 3.098531 -1.058157 -0.247461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512111 0.000000 3 C 2.509127 1.391989 0.000000 4 C 2.908943 2.398103 1.407419 0.000000 5 C 2.542164 2.714086 2.397309 1.385986 0.000000 6 C 1.542543 2.543739 2.913845 2.512945 1.508275 7 H 1.105467 2.171209 3.408660 3.858985 3.325480 8 H 2.210881 1.090497 2.152859 3.388660 3.796819 9 H 3.473635 2.160116 1.085427 2.168020 3.382097 10 H 3.991456 3.382140 2.166352 1.086557 2.155595 11 H 3.517089 3.787368 3.386162 2.151789 1.088093 12 H 2.189106 3.302319 3.846260 3.399188 2.166784 13 C 4.626157 3.609501 3.263671 3.307549 3.704473 14 C 3.100824 2.861407 3.035125 2.723359 2.200000 15 C 2.708046 2.085471 2.680721 3.054388 2.931434 16 H 4.803156 3.637652 2.903090 2.946510 3.717501 17 H 3.402081 3.597575 3.865693 3.331953 2.378946 18 H 2.704249 2.344195 3.353091 3.919225 3.682118 19 H 5.600159 4.605976 4.341877 4.383296 4.701107 20 O 4.292688 3.715136 3.423242 2.947455 2.844449 21 O 3.852156 2.755678 2.925707 3.475765 3.809861 22 H 1.111125 2.130098 2.963767 3.457806 3.256424 23 H 2.177686 3.286607 3.494897 2.997855 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.188851 0.000000 8 H 3.520515 2.504503 0.000000 9 H 3.995017 4.314087 2.490697 0.000000 10 H 3.480784 4.943558 4.285187 2.499141 0.000000 11 H 2.208689 4.190742 4.861439 4.284653 2.493730 12 H 1.105920 2.314059 4.175654 4.929262 4.308229 13 C 4.654588 4.962210 3.999918 3.404568 3.470658 14 C 2.756320 3.300605 3.606185 3.831670 3.385857 15 C 3.103760 2.749534 2.483377 3.337274 3.861852 16 H 4.829390 5.343815 4.058164 2.784974 2.855674 17 H 2.702536 3.460756 4.392051 4.762389 3.979089 18 H 3.430092 2.338567 2.399121 3.993325 4.820004 19 H 5.628548 5.813002 4.876940 4.399222 4.462980 20 O 3.879592 4.629994 4.402818 3.932793 3.168072 21 O 4.318028 4.005366 2.858908 3.129318 3.999771 22 H 2.177717 1.763049 2.589676 3.790734 4.476602 23 H 1.111417 2.880000 4.226681 4.514327 3.832180 11 12 13 14 15 11 H 0.000000 12 H 2.496193 0.000000 13 C 4.110516 4.968040 0.000000 14 C 2.594350 2.768709 2.302695 0.000000 15 C 3.674006 3.288051 2.306985 1.400275 0.000000 16 H 4.155142 5.348467 1.097861 2.951685 2.950154 17 H 2.438564 2.323198 3.245544 1.071391 2.266757 18 H 4.461380 3.460613 3.236598 2.254409 1.075433 19 H 4.990388 5.818436 1.097152 3.058582 3.070162 20 O 2.970511 4.010568 1.455054 1.406622 2.292699 21 O 4.499599 4.633240 1.451099 2.290717 1.416145 22 H 4.206328 2.905487 5.573349 4.180480 3.751725 23 H 2.597237 1.762690 5.626300 3.815367 4.185687 16 17 18 19 20 16 H 0.000000 17 H 3.920009 0.000000 18 H 3.923167 2.827831 0.000000 19 H 1.865119 3.852157 3.836696 0.000000 20 O 2.082651 2.063103 3.285542 2.076045 0.000000 21 O 2.084175 3.299636 2.063522 2.073072 2.328416 22 H 5.614416 4.461673 3.680637 6.580382 5.309800 23 H 5.672157 3.688351 4.483244 6.631958 4.833246 21 22 23 21 O 0.000000 22 H 4.777921 0.000000 23 H 5.346036 2.274168 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 2.055599 0.830791 -0.541544 2 6 0 0.930499 1.343795 0.328775 3 6 0 0.575397 0.638897 1.475359 4 6 0 0.629001 -0.766667 1.426932 5 6 0 1.052629 -1.366439 0.251445 6 6 0 2.105772 -0.709609 -0.605501 7 1 0 1.998198 1.257324 -1.559793 8 1 0 0.752588 2.418422 0.276737 9 1 0 0.099467 1.140209 2.312216 10 1 0 0.185892 -1.355917 2.225083 11 1 0 0.925496 -2.436833 0.102986 12 1 0 2.036055 -1.054509 -1.653949 13 6 0 -2.404331 -0.037294 0.328390 14 6 0 -0.623339 -0.665184 -0.989269 15 6 0 -0.624076 0.733385 -0.920179 16 1 0 -2.236454 -0.080459 1.412481 17 1 0 -0.266552 -1.354070 -1.728199 18 1 0 -0.328981 1.471823 -1.644185 19 1 0 -3.450212 -0.039772 -0.003077 20 8 0 -1.733215 -1.171252 -0.288800 21 8 0 -1.767566 1.155181 -0.199078 22 1 0 3.009317 1.210470 -0.116261 23 1 0 3.098531 -1.058157 -0.247461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535309 1.0805089 0.9935411 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 658.5007818402 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= 9.82D-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) = -500.485189667 A.U. after 15 cycles NFock= 15 Conv=0.48D-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= 1.20D-01 1.44D-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= 1.33D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.28D-05 1.47D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-07 5.38D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-10 1.78D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-13 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 386 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 -- -19.16586 -19.16240 -10.28659 -10.24297 -10.24233 Alpha occ. eigenvalues -- -10.18811 -10.18695 -10.18648 -10.18603 -10.16971 Alpha occ. eigenvalues -- -10.16751 -1.08253 -0.99359 -0.83709 -0.75798 Alpha occ. eigenvalues -- -0.73804 -0.73373 -0.63870 -0.60843 -0.60499 Alpha occ. eigenvalues -- -0.58880 -0.52808 -0.50104 -0.49190 -0.47364 Alpha occ. eigenvalues -- -0.45584 -0.44324 -0.42545 -0.41030 -0.39904 Alpha occ. eigenvalues -- -0.39265 -0.38377 -0.36099 -0.35542 -0.34244 Alpha occ. eigenvalues -- -0.33189 -0.32306 -0.31928 -0.27343 -0.20107 Alpha occ. eigenvalues -- -0.18472 Alpha virt. eigenvalues -- 0.00281 0.02199 0.07817 0.10102 0.10707 Alpha virt. eigenvalues -- 0.11341 0.12964 0.13614 0.14219 0.14580 Alpha virt. eigenvalues -- 0.16581 0.17107 0.17740 0.18604 0.19407 Alpha virt. eigenvalues -- 0.20067 0.20509 0.24265 0.24349 0.24626 Alpha virt. eigenvalues -- 0.30911 0.31279 0.32745 0.36050 0.43452 Alpha virt. eigenvalues -- 0.46731 0.47754 0.49759 0.50638 0.52494 Alpha virt. eigenvalues -- 0.53555 0.53786 0.56682 0.56888 0.57750 Alpha virt. eigenvalues -- 0.58372 0.60448 0.64121 0.65259 0.65940 Alpha virt. eigenvalues -- 0.68807 0.70213 0.72629 0.74371 0.77439 Alpha virt. eigenvalues -- 0.77558 0.80085 0.81598 0.83684 0.83790 Alpha virt. eigenvalues -- 0.84800 0.84947 0.86294 0.86548 0.87955 Alpha virt. eigenvalues -- 0.88459 0.89242 0.89380 0.90772 0.93824 Alpha virt. eigenvalues -- 0.94485 0.95454 0.96263 0.98291 1.02921 Alpha virt. eigenvalues -- 1.06360 1.08656 1.12197 1.13994 1.15173 Alpha virt. eigenvalues -- 1.19520 1.21808 1.23648 1.24684 1.29805 Alpha virt. eigenvalues -- 1.34381 1.37428 1.43019 1.44219 1.46229 Alpha virt. eigenvalues -- 1.47657 1.48444 1.54362 1.58035 1.63116 Alpha virt. eigenvalues -- 1.65320 1.65750 1.71042 1.72593 1.75611 Alpha virt. eigenvalues -- 1.76457 1.78735 1.85412 1.86596 1.88957 Alpha virt. eigenvalues -- 1.90398 1.93683 1.97052 1.98498 1.99373 Alpha virt. eigenvalues -- 2.01366 2.02534 2.03367 2.06976 2.09117 Alpha virt. eigenvalues -- 2.12032 2.15049 2.17546 2.19877 2.24167 Alpha virt. eigenvalues -- 2.24853 2.28474 2.30079 2.31819 2.32795 Alpha virt. eigenvalues -- 2.36857 2.40665 2.41137 2.44604 2.45822 Alpha virt. eigenvalues -- 2.46094 2.51686 2.54739 2.59483 2.63180 Alpha virt. eigenvalues -- 2.65844 2.68594 2.69532 2.70133 2.73381 Alpha virt. eigenvalues -- 2.75555 2.83920 2.85116 2.86999 2.93928 Alpha virt. eigenvalues -- 3.12413 3.13241 4.01611 4.11602 4.15084 Alpha virt. eigenvalues -- 4.24759 4.28694 4.38837 4.42019 4.46567 Alpha virt. eigenvalues -- 4.52191 4.64432 4.88834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095457 0.360870 -0.024555 -0.028711 -0.039645 0.334288 2 C 0.360870 5.041191 0.520699 -0.038996 -0.023530 -0.037174 3 C -0.024555 0.520699 4.900868 0.551866 -0.041711 -0.029989 4 C -0.028711 -0.038996 0.551866 4.865552 0.533375 -0.025334 5 C -0.039645 -0.023530 -0.041711 0.533375 5.027869 0.370580 6 C 0.334288 -0.037174 -0.029989 -0.025334 0.370580 5.077405 7 H 0.358655 -0.039273 0.004199 0.000732 0.002271 -0.031039 8 H -0.050313 0.361624 -0.036764 0.006848 0.000340 0.005456 9 H 0.005124 -0.050357 0.369221 -0.050002 0.005929 -0.000106 10 H -0.000160 0.005951 -0.051329 0.368607 -0.050723 0.005231 11 H 0.005524 0.000207 0.006832 -0.037013 0.362308 -0.051936 12 H -0.030339 0.001748 0.000810 0.003902 -0.039069 0.359235 13 C -0.000039 0.000281 0.000181 -0.000390 0.000432 -0.000028 14 C -0.014004 -0.014465 -0.039545 -0.017264 0.153086 -0.020419 15 C -0.030156 0.166462 -0.026125 -0.032768 -0.011181 -0.011894 16 H -0.000054 0.001596 -0.000986 -0.000513 0.001226 -0.000024 17 H 0.000319 0.002320 0.001511 -0.000328 -0.032016 -0.002637 18 H -0.002393 -0.037295 0.000697 0.001240 0.002166 -0.000035 19 H 0.000007 -0.000140 0.000518 0.000409 -0.000127 0.000003 20 O 0.000309 -0.000435 0.003852 0.002872 -0.030314 0.000631 21 O 0.001112 -0.035670 0.003257 0.002154 0.000057 0.000205 22 H 0.362345 -0.031812 -0.006391 0.002493 0.001731 -0.034610 23 H -0.036268 0.002411 0.002243 -0.006102 -0.034369 0.364255 7 8 9 10 11 12 1 C 0.358655 -0.050313 0.005124 -0.000160 0.005524 -0.030339 2 C -0.039273 0.361624 -0.050357 0.005951 0.000207 0.001748 3 C 0.004199 -0.036764 0.369221 -0.051329 0.006832 0.000810 4 C 0.000732 0.006848 -0.050002 0.368607 -0.037013 0.003902 5 C 0.002271 0.000340 0.005929 -0.050723 0.362308 -0.039069 6 C -0.031039 0.005456 -0.000106 0.005231 -0.051936 0.359235 7 H 0.626795 -0.001266 -0.000173 0.000015 -0.000174 -0.012256 8 H -0.001266 0.607288 -0.007314 -0.000136 -0.000003 -0.000185 9 H -0.000173 -0.007314 0.611732 -0.007233 -0.000144 0.000015 10 H 0.000015 -0.000136 -0.007233 0.614006 -0.007400 -0.000178 11 H -0.000174 -0.000003 -0.000144 -0.007400 0.607582 -0.001450 12 H -0.012256 -0.000185 0.000015 -0.000178 -0.001450 0.628094 13 C -0.000011 -0.000149 -0.000271 -0.000201 -0.000090 -0.000010 14 C 0.000686 0.001963 0.000486 0.000800 -0.012761 -0.006776 15 C -0.006038 -0.016292 0.000543 0.000547 0.001344 0.000616 16 H -0.000003 -0.000001 0.001157 0.001086 -0.000009 -0.000003 17 H -0.000568 -0.000071 0.000013 -0.000181 -0.000171 0.008503 18 H 0.008649 -0.000948 -0.000169 0.000013 -0.000053 -0.000595 19 H 0.000000 0.000001 -0.000001 -0.000009 0.000001 0.000000 20 O -0.000005 -0.000024 -0.000044 -0.000084 0.001477 0.000187 21 O 0.000185 0.001829 0.000271 -0.000046 -0.000016 -0.000006 22 H -0.042002 -0.001060 -0.000025 0.000005 -0.000127 0.004933 23 H 0.004877 -0.000111 0.000006 -0.000021 -0.000776 -0.043352 13 14 15 16 17 18 1 C -0.000039 -0.014004 -0.030156 -0.000054 0.000319 -0.002393 2 C 0.000281 -0.014465 0.166462 0.001596 0.002320 -0.037295 3 C 0.000181 -0.039545 -0.026125 -0.000986 0.001511 0.000697 4 C -0.000390 -0.017264 -0.032768 -0.000513 -0.000328 0.001240 5 C 0.000432 0.153086 -0.011181 0.001226 -0.032016 0.002166 6 C -0.000028 -0.020419 -0.011894 -0.000024 -0.002637 -0.000035 7 H -0.000011 0.000686 -0.006038 -0.000003 -0.000568 0.008649 8 H -0.000149 0.001963 -0.016292 -0.000001 -0.000071 -0.000948 9 H -0.000271 0.000486 0.000543 0.001157 0.000013 -0.000169 10 H -0.000201 0.000800 0.000547 0.001086 -0.000181 0.000013 11 H -0.000090 -0.012761 0.001344 -0.000009 -0.000171 -0.000053 12 H -0.000010 -0.006776 0.000616 -0.000003 0.008503 -0.000595 13 C 4.669505 -0.052735 -0.053901 0.361551 0.005650 0.005457 14 C -0.052735 4.924430 0.470180 0.004090 0.368338 -0.039948 15 C -0.053901 0.470180 4.940974 0.003361 -0.041260 0.367601 16 H 0.361551 0.004090 0.003361 0.625717 -0.000321 -0.000368 17 H 0.005650 0.368338 -0.041260 -0.000321 0.559431 -0.001593 18 H 0.005457 -0.039948 0.367601 -0.000368 -0.001593 0.565294 19 H 0.355616 0.003845 0.004461 -0.059587 0.000046 0.000085 20 O 0.248267 0.228814 -0.036379 -0.044556 -0.034800 0.002065 21 O 0.252771 -0.036133 0.224832 -0.044687 0.002051 -0.034823 22 H 0.000001 0.000476 0.003140 0.000002 0.000023 -0.000339 23 H 0.000001 0.002692 0.000502 0.000001 -0.000341 0.000027 19 20 21 22 23 1 C 0.000007 0.000309 0.001112 0.362345 -0.036268 2 C -0.000140 -0.000435 -0.035670 -0.031812 0.002411 3 C 0.000518 0.003852 0.003257 -0.006391 0.002243 4 C 0.000409 0.002872 0.002154 0.002493 -0.006102 5 C -0.000127 -0.030314 0.000057 0.001731 -0.034369 6 C 0.000003 0.000631 0.000205 -0.034610 0.364255 7 H 0.000000 -0.000005 0.000185 -0.042002 0.004877 8 H 0.000001 -0.000024 0.001829 -0.001060 -0.000111 9 H -0.000001 -0.000044 0.000271 -0.000025 0.000006 10 H -0.000009 -0.000084 -0.000046 0.000005 -0.000021 11 H 0.000001 0.001477 -0.000016 -0.000127 -0.000776 12 H 0.000000 0.000187 -0.000006 0.004933 -0.043352 13 C 0.355616 0.248267 0.252771 0.000001 0.000001 14 C 0.003845 0.228814 -0.036133 0.000476 0.002692 15 C 0.004461 -0.036379 0.224832 0.003140 0.000502 16 H -0.059587 -0.044556 -0.044687 0.000002 0.000001 17 H 0.000046 -0.034800 0.002051 0.000023 -0.000341 18 H 0.000085 0.002065 -0.034823 -0.000339 0.000027 19 H 0.619857 -0.037117 -0.037888 0.000000 0.000000 20 O -0.037117 8.228521 -0.040883 -0.000001 -0.000038 21 O -0.037888 -0.040883 8.239671 -0.000045 -0.000001 22 H 0.000000 -0.000001 -0.000045 0.607388 -0.011011 23 H 0.000000 -0.000038 -0.000001 -0.011011 0.610650 Mulliken charges: 1 1 C -0.267370 2 C -0.156215 3 C -0.109359 4 C -0.102631 5 C -0.158687 6 C -0.272064 7 H 0.125742 8 H 0.129289 9 H 0.121340 10 H 0.121438 11 H 0.126845 12 H 0.126176 13 C 0.208113 14 C 0.094166 15 C 0.081430 16 H 0.151326 17 H 0.166082 18 H 0.165264 19 H 0.150019 20 O -0.492318 21 O -0.498199 22 H 0.144888 23 H 0.144726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003260 2 C -0.026927 3 C 0.011981 4 C 0.018807 5 C -0.031842 6 C -0.001162 13 C 0.509458 14 C 0.260248 15 C 0.246694 20 O -0.492318 21 O -0.498199 APT charges: 1 1 C -0.943873 2 C -0.486129 3 C -0.504356 4 C -0.491326 5 C -0.478874 6 C -0.947636 7 H 0.410516 8 H 0.465543 9 H 0.487816 10 H 0.490787 11 H 0.468393 12 H 0.404344 13 C -0.524251 14 C -0.350414 15 C -0.358175 16 H 0.304381 17 H 0.479881 18 H 0.487308 19 H 0.634826 20 O -0.324281 21 O -0.340676 22 H 0.554918 23 H 0.561280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021560 2 C -0.020586 3 C -0.016540 4 C -0.000539 5 C -0.010482 6 C 0.017988 13 C 0.414956 14 C 0.129467 15 C 0.129133 20 O -0.324281 21 O -0.340676 Electronic spatial extent (au): = 1411.6534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4270 Y= 0.0074 Z= -0.6678 Tot= 0.7927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6281 YY= -66.2783 ZZ= -62.7860 XY= 0.1981 XZ= -3.8593 YZ= -0.2062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0640 YY= -1.7142 ZZ= 1.7781 XY= 0.1981 XZ= -3.8593 YZ= -0.2062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4428 YYY= 0.2648 ZZZ= -3.1951 XYY= 4.3548 XXY= -0.6726 XXZ= 2.2910 XZZ= -9.7929 YZZ= -0.3565 YYZ= -2.9176 XYZ= 0.5821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.7303 YYYY= -455.1960 ZZZZ= -374.1818 XXXY= 2.6092 XXXZ= -9.6033 YYYX= -0.6895 YYYZ= -0.2809 ZZZX= -10.5311 ZZZY= 0.3249 XXYY= -266.4883 XXZZ= -239.7601 YYZZ= -133.2953 XXYZ= -0.1257 YYXZ= -2.5821 ZZXY= -0.0947 N-N= 6.585007818402D+02 E-N=-2.482065380956D+03 KE= 4.957861048739D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 159.820 -1.841 173.291 17.046 1.614 166.330 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 0.014126388 0.009581212 0.000875856 2 6 -0.010901800 -0.001014529 -0.018235873 3 6 0.006359871 -0.014645957 0.013351719 4 6 0.003560861 0.015288678 0.013800746 5 6 -0.011596855 0.002451962 -0.018320341 6 6 0.013886645 -0.008136570 -0.001113089 7 1 -0.000957911 -0.000045467 0.004827258 8 1 0.001847534 -0.000676093 0.003542980 9 1 -0.001696746 0.000323488 0.000090674 10 1 -0.001285829 -0.000413048 -0.000307832 11 1 0.001478097 -0.000926942 0.003561276 12 1 -0.000512482 -0.000490700 0.005029382 13 6 0.022813668 0.001581554 -0.021243053 14 6 -0.004195512 -0.015412200 0.020060234 15 6 -0.004049833 0.013753953 0.020965506 16 1 -0.008496681 -0.000133185 -0.002851006 17 1 -0.000538503 0.003781659 -0.012303235 18 1 -0.000079149 -0.004095857 -0.011010440 19 1 -0.000536285 -0.000382844 0.007615940 20 8 -0.003801011 0.017882250 0.000307813 21 8 -0.004094634 -0.018237336 -0.001158355 22 1 -0.005719007 -0.002531113 -0.003831799 23 1 -0.005610827 0.002497084 -0.003654361 ------------------------------------------------------------------- Cartesian Forces: Max 0.022813668 RMS 0.009284316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015616365 RMS 0.003580891 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 --- -0.04144 0.00021 0.00181 0.00241 0.00408 Eigenvalues --- 0.01334 0.01394 0.01502 0.01581 0.02258 Eigenvalues --- 0.02415 0.02517 0.02906 0.03258 0.03576 Eigenvalues --- 0.03608 0.04080 0.04370 0.04649 0.05100 Eigenvalues --- 0.05276 0.05548 0.07157 0.07285 0.07499 Eigenvalues --- 0.07676 0.07881 0.08528 0.09263 0.09498 Eigenvalues --- 0.09600 0.10106 0.10654 0.10978 0.11818 Eigenvalues --- 0.11905 0.12718 0.14588 0.18654 0.19117 Eigenvalues --- 0.23543 0.25496 0.25864 0.26178 0.28648 Eigenvalues --- 0.29817 0.29985 0.30420 0.31512 0.31913 Eigenvalues --- 0.32184 0.32744 0.33978 0.34985 0.35526 Eigenvalues --- 0.35900 0.36137 0.37402 0.38428 0.39470 Eigenvalues --- 0.41312 0.41675 0.43909 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D73 D82 1 -0.56875 -0.53475 0.18572 -0.18515 -0.14651 D79 R21 D19 D20 D38 1 0.13755 0.13244 -0.12383 -0.12177 0.11928 RFO step: Lambda0=4.358529959D-03 Lambda=-1.18811953D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.03881622 RMS(Int)= 0.00052382 Iteration 2 RMS(Cart)= 0.00053393 RMS(Int)= 0.00016413 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85747 0.00344 0.00000 0.00395 0.00393 2.86141 R2 2.91498 0.00336 0.00000 0.01860 0.01849 2.93348 R3 2.08903 -0.00441 0.00000 -0.00991 -0.00991 2.07912 R4 2.09972 -0.00724 0.00000 -0.01739 -0.01739 2.08233 R5 2.63048 0.01155 0.00000 -0.00732 -0.00746 2.62302 R6 2.06074 -0.00114 0.00000 -0.00234 -0.00234 2.05840 R7 3.94097 0.00084 0.00000 0.20217 0.20230 4.14327 R8 2.65964 -0.01142 0.00000 0.00333 0.00305 2.66269 R9 2.05116 0.00096 0.00000 0.00250 0.00250 2.05366 R10 2.61913 0.01201 0.00000 -0.00313 -0.00326 2.61588 R11 2.05330 0.00052 0.00000 0.00138 0.00138 2.05468 R12 2.85023 0.00384 0.00000 0.00724 0.00718 2.85740 R13 2.05620 0.00025 0.00000 0.00069 0.00069 2.05688 R14 4.15740 0.00019 0.00000 0.16300 0.16309 4.32049 R15 2.08989 -0.00458 0.00000 -0.01029 -0.01029 2.07959 R16 2.10027 -0.00697 0.00000 -0.01728 -0.01728 2.08299 R17 2.07466 -0.00411 0.00000 -0.00196 -0.00196 2.07270 R18 2.07332 -0.00179 0.00000 0.00228 0.00228 2.07559 R19 2.74965 -0.01536 0.00000 -0.04414 -0.04395 2.70570 R20 2.74218 -0.01562 0.00000 -0.04286 -0.04266 2.69952 R21 2.64614 0.00241 0.00000 -0.02376 -0.02362 2.62252 R22 2.02464 0.00587 0.00000 0.01041 0.01041 2.03505 R23 2.65813 -0.00922 0.00000 -0.02814 -0.02822 2.62991 R24 2.03227 0.00458 0.00000 0.00683 0.00683 2.03910 R25 2.67613 -0.00861 0.00000 -0.03289 -0.03298 2.64314 A1 1.96802 -0.00140 0.00000 0.00015 -0.00002 1.96800 A2 1.93973 -0.00143 0.00000 -0.00819 -0.00813 1.93160 A3 1.87803 0.00146 0.00000 0.00224 0.00229 1.88032 A4 1.92709 0.00149 0.00000 0.00837 0.00835 1.93544 A5 1.90623 0.00043 0.00000 -0.00272 -0.00259 1.90364 A6 1.83929 -0.00045 0.00000 0.00000 -0.00003 1.83926 A7 2.08530 0.00027 0.00000 0.00830 0.00839 2.09370 A8 2.01335 -0.00097 0.00000 0.00469 0.00463 2.01798 A9 1.68167 0.00077 0.00000 -0.01638 -0.01650 1.66517 A10 2.09060 -0.00093 0.00000 -0.00561 -0.00578 2.08483 A11 1.72634 0.00239 0.00000 -0.00106 -0.00102 1.72532 A12 1.70948 0.00036 0.00000 0.00114 0.00130 1.71078 A13 2.05745 -0.00067 0.00000 0.00427 0.00410 2.06155 A14 2.10952 0.00022 0.00000 -0.00608 -0.00620 2.10332 A15 2.09957 0.00015 0.00000 -0.00337 -0.00350 2.09607 A16 2.06348 0.00004 0.00000 0.00536 0.00524 2.06872 A17 2.09530 0.00012 0.00000 -0.00142 -0.00155 2.09375 A18 2.10944 -0.00038 0.00000 -0.00833 -0.00841 2.10103 A19 2.10231 -0.00008 0.00000 0.00422 0.00437 2.10668 A20 2.10100 -0.00063 0.00000 -0.00886 -0.00900 2.09199 A21 1.67853 0.00260 0.00000 0.00715 0.00717 1.68570 A22 2.01802 -0.00063 0.00000 0.00404 0.00405 2.02207 A23 1.64355 0.00124 0.00000 -0.00945 -0.00964 1.63391 A24 1.71895 -0.00029 0.00000 0.00385 0.00405 1.72300 A25 1.96992 -0.00164 0.00000 -0.00097 -0.00118 1.96874 A26 1.92697 0.00190 0.00000 0.00990 0.00990 1.93687 A27 1.90590 0.00007 0.00000 -0.00369 -0.00355 1.90235 A28 1.93779 -0.00150 0.00000 -0.00818 -0.00810 1.92968 A29 1.87978 0.00191 0.00000 0.00398 0.00404 1.88382 A30 1.83787 -0.00064 0.00000 -0.00121 -0.00124 1.83663 A31 2.03086 -0.00763 0.00000 -0.07350 -0.07342 1.95744 A32 1.89408 0.00166 0.00000 0.01537 0.01506 1.90914 A33 1.90090 0.00176 0.00000 0.01510 0.01481 1.91572 A34 1.88575 0.00063 0.00000 0.01853 0.01815 1.90390 A35 1.88635 0.00090 0.00000 0.01896 0.01856 1.90492 A36 1.85860 0.00361 0.00000 0.01216 0.01206 1.87066 A37 1.86600 -0.00120 0.00000 -0.00802 -0.00777 1.85824 A38 1.50106 0.00249 0.00000 0.00803 0.00739 1.50845 A39 1.77784 0.00554 0.00000 0.01764 0.01758 1.79543 A40 2.31367 -0.00293 0.00000 -0.04074 -0.04075 2.27291 A41 1.91171 -0.00280 0.00000 -0.00194 -0.00205 1.90966 A42 1.95507 0.00302 0.00000 0.03696 0.03689 1.99196 A43 1.89811 0.00005 0.00000 -0.00918 -0.00904 1.88907 A44 1.56846 0.00192 0.00000 -0.00754 -0.00848 1.55998 A45 1.78215 0.00556 0.00000 0.01470 0.01462 1.79676 A46 2.28160 -0.00341 0.00000 -0.03326 -0.03352 2.24809 A47 1.89973 -0.00333 0.00000 -0.00033 -0.00039 1.89934 A48 1.93891 0.00297 0.00000 0.03964 0.03995 1.97885 A49 1.87002 0.00116 0.00000 -0.00348 -0.00347 1.86655 A50 1.86989 0.00125 0.00000 -0.00235 -0.00239 1.86751 D1 0.61942 0.00313 0.00000 -0.02088 -0.02082 0.59860 D2 -2.97478 -0.00081 0.00000 -0.00573 -0.00559 -2.98037 D3 -1.19580 -0.00022 0.00000 -0.01176 -0.01157 -1.20736 D4 2.79397 0.00293 0.00000 -0.01604 -0.01610 2.77788 D5 -0.80023 -0.00101 0.00000 -0.00089 -0.00087 -0.80109 D6 0.97876 -0.00042 0.00000 -0.00692 -0.00684 0.97192 D7 -1.48380 0.00248 0.00000 -0.01909 -0.01912 -1.50292 D8 1.20518 -0.00147 0.00000 -0.00394 -0.00389 1.20130 D9 2.98417 -0.00088 0.00000 -0.00997 -0.00986 2.97430 D10 -0.03492 0.00009 0.00000 0.00287 0.00286 -0.03206 D11 2.14531 -0.00165 0.00000 -0.00098 -0.00105 2.14426 D12 -2.12510 -0.00131 0.00000 0.00100 0.00096 -2.12415 D13 -2.21638 0.00187 0.00000 0.00708 0.00714 -2.20924 D14 -0.03615 0.00013 0.00000 0.00323 0.00323 -0.03292 D15 1.97662 0.00046 0.00000 0.00520 0.00524 1.98186 D16 2.05206 0.00133 0.00000 0.00393 0.00397 2.05603 D17 -2.05089 -0.00041 0.00000 0.00009 0.00006 -2.05084 D18 -0.03812 -0.00008 0.00000 0.00206 0.00206 -0.03605 D19 -0.64019 -0.00370 0.00000 0.02033 0.02030 -0.61988 D20 2.69586 -0.00196 0.00000 0.05062 0.05066 2.74652 D21 2.97414 0.00040 0.00000 0.00162 0.00160 2.97575 D22 0.02700 0.00215 0.00000 0.03191 0.03196 0.05896 D23 1.14966 -0.00124 0.00000 0.00267 0.00248 1.15214 D24 -1.79748 0.00050 0.00000 0.03296 0.03283 -1.76465 D25 1.12802 0.00138 0.00000 0.00675 0.00679 1.13481 D26 -1.20183 0.00423 0.00000 0.04987 0.04994 -1.15189 D27 3.13420 0.00028 0.00000 0.00972 0.00964 -3.13935 D28 -0.98805 0.00037 0.00000 0.00248 0.00238 -0.98568 D29 2.96529 0.00322 0.00000 0.04561 0.04553 3.01081 D30 1.01812 -0.00073 0.00000 0.00546 0.00523 1.02335 D31 -3.11692 0.00062 0.00000 0.00831 0.00833 -3.10859 D32 0.83642 0.00347 0.00000 0.05144 0.05148 0.88791 D33 -1.11074 -0.00048 0.00000 0.01129 0.01118 -1.09956 D34 0.01868 0.00010 0.00000 -0.00278 -0.00275 0.01593 D35 -2.93956 0.00146 0.00000 0.02473 0.02489 -2.91467 D36 2.96698 -0.00163 0.00000 -0.03322 -0.03329 2.93369 D37 0.00873 -0.00026 0.00000 -0.00570 -0.00565 0.00308 D38 0.59615 0.00339 0.00000 -0.01615 -0.01612 0.58003 D39 -2.93212 -0.00078 0.00000 -0.01706 -0.01699 -2.94911 D40 -1.12360 0.00035 0.00000 -0.01023 -0.01003 -1.13363 D41 -2.73033 0.00206 0.00000 -0.04313 -0.04312 -2.77345 D42 0.02458 -0.00210 0.00000 -0.04404 -0.04399 -0.01941 D43 1.83310 -0.00097 0.00000 -0.03721 -0.03703 1.79607 D44 -0.55704 -0.00290 0.00000 0.01697 0.01688 -0.54016 D45 -2.73137 -0.00300 0.00000 0.01095 0.01097 -2.72040 D46 1.54812 -0.00254 0.00000 0.01446 0.01445 1.56257 D47 2.95371 0.00108 0.00000 0.02059 0.02050 2.97421 D48 0.77938 0.00098 0.00000 0.01457 0.01459 0.79397 D49 -1.22431 0.00145 0.00000 0.01808 0.01807 -1.20624 D50 1.18247 0.00089 0.00000 0.02033 0.02014 1.20262 D51 -0.99186 0.00079 0.00000 0.01432 0.01424 -0.97762 D52 -2.99555 0.00126 0.00000 0.01783 0.01771 -2.97784 D53 1.01050 -0.00086 0.00000 -0.00498 -0.00487 1.00562 D54 -2.94390 -0.00333 0.00000 -0.04698 -0.04693 -2.99083 D55 -0.99482 0.00030 0.00000 -0.00747 -0.00724 -1.00206 D56 -1.10602 -0.00138 0.00000 -0.00873 -0.00871 -1.11473 D57 1.22278 -0.00385 0.00000 -0.05074 -0.05077 1.17200 D58 -3.11133 -0.00022 0.00000 -0.01123 -0.01108 -3.12241 D59 3.14040 -0.00094 0.00000 -0.01155 -0.01151 3.12889 D60 -0.81399 -0.00341 0.00000 -0.05355 -0.05358 -0.86757 D61 1.13509 0.00021 0.00000 -0.01404 -0.01388 1.12120 D62 -1.89844 -0.00413 0.00000 -0.05106 -0.05126 -1.94970 D63 2.16840 0.00385 0.00000 0.01793 0.01821 2.18661 D64 0.14552 0.00068 0.00000 -0.01923 -0.01922 0.12630 D65 1.87655 0.00378 0.00000 0.05383 0.05406 1.93061 D66 -2.18533 -0.00399 0.00000 -0.01519 -0.01545 -2.20078 D67 -0.16286 -0.00099 0.00000 0.02169 0.02173 -0.14113 D68 -0.01422 0.00001 0.00000 0.00128 0.00125 -0.01297 D69 1.84981 0.00077 0.00000 -0.03934 -0.03894 1.81086 D70 -1.94257 -0.00486 0.00000 -0.01118 -0.01112 -1.95369 D71 -1.76639 -0.00098 0.00000 0.01711 0.01689 -1.74950 D72 0.09764 -0.00022 0.00000 -0.02350 -0.02330 0.07433 D73 2.58845 -0.00585 0.00000 0.00466 0.00452 2.59297 D74 1.89911 0.00455 0.00000 0.01684 0.01680 1.91591 D75 -2.52006 0.00531 0.00000 -0.02377 -0.02339 -2.54344 D76 -0.02924 -0.00032 0.00000 0.00439 0.00443 -0.02481 D77 1.89733 0.00033 0.00000 0.00874 0.00884 1.90618 D78 -0.07405 0.00011 0.00000 0.01015 0.01003 -0.06403 D79 -2.80692 0.00595 0.00000 0.03263 0.03303 -2.77389 D80 -1.88429 -0.00092 0.00000 -0.01372 -0.01377 -1.89805 D81 0.12070 0.00047 0.00000 -0.01721 -0.01715 0.10355 D82 2.74783 -0.00601 0.00000 -0.02113 -0.02090 2.72693 Item Value Threshold Converged? Maximum Force 0.015616 0.000450 NO RMS Force 0.003581 0.000300 NO Maximum Displacement 0.189583 0.001800 NO RMS Displacement 0.038950 0.001200 NO Predicted change in Energy=-3.884236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075052 0.837221 -0.540435 2 6 0 0.977572 1.351995 0.366938 3 6 0 0.633653 0.643285 1.509791 4 6 0 0.682659 -0.763958 1.458408 5 6 0 1.088346 -1.368816 0.281230 6 6 0 2.120691 -0.712972 -0.607868 7 1 0 1.982129 1.271180 -1.547177 8 1 0 0.800232 2.426055 0.329135 9 1 0 0.141115 1.141441 2.340614 10 1 0 0.224589 -1.352530 2.249580 11 1 0 0.964968 -2.442648 0.153164 12 1 0 2.017251 -1.065348 -1.645255 13 6 0 -2.441528 -0.039331 0.279145 14 6 0 -0.671497 -0.662906 -0.996202 15 6 0 -0.674662 0.723288 -0.929986 16 1 0 -2.336777 -0.083380 1.370068 17 1 0 -0.294302 -1.321861 -1.759887 18 1 0 -0.348670 1.436434 -1.671264 19 1 0 -3.493591 -0.042123 -0.036359 20 8 0 -1.773671 -1.161445 -0.308108 21 8 0 -1.805897 1.138618 -0.219954 22 1 0 3.035834 1.209031 -0.149422 23 1 0 3.116219 -1.057094 -0.283048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514192 0.000000 3 C 2.513696 1.388043 0.000000 4 C 2.915116 2.399070 1.409033 0.000000 5 C 2.552513 2.724414 2.400970 1.384262 0.000000 6 C 1.552330 2.553636 2.921506 2.517942 1.512073 7 H 1.100221 2.163215 3.399661 3.855379 3.333392 8 H 2.214884 1.089258 2.144753 3.386039 3.806094 9 H 3.483261 2.153925 1.086748 2.168434 3.382263 10 H 4.000425 3.380204 2.167463 1.087290 2.149592 11 H 3.531417 3.800681 3.387209 2.145078 1.088457 12 H 2.200849 3.312612 3.845528 3.391857 2.160163 13 C 4.673280 3.692390 3.381892 3.417059 3.771942 14 C 3.162536 2.938946 3.112804 2.805184 2.286304 15 C 2.779507 2.192524 2.769585 3.123883 2.992013 16 H 4.895075 3.748531 3.061212 3.096447 3.816986 17 H 3.429655 3.645621 3.926027 3.409271 2.465781 18 H 2.740850 2.433169 3.422448 3.962349 3.707651 19 H 5.660134 4.700799 4.460326 4.494045 4.780703 20 O 4.342961 3.787137 3.515255 3.051579 2.929413 21 O 3.905805 2.852660 3.031299 3.553815 3.862000 22 H 1.101923 2.126853 2.973807 3.466299 3.259366 23 H 2.176857 3.286336 3.502670 3.006794 2.127875 6 7 8 9 10 6 C 0.000000 7 H 2.199627 0.000000 8 H 3.532008 2.500233 0.000000 9 H 4.006386 4.303613 2.476028 0.000000 10 H 3.488445 4.938437 4.277519 2.497027 0.000000 11 H 2.215095 4.209310 4.874666 4.278945 2.476183 12 H 1.100472 2.338849 4.191568 4.927166 4.297191 13 C 4.696215 4.962019 4.073037 3.509120 3.565850 14 C 2.819508 3.329563 3.669356 3.879478 3.437099 15 C 3.159209 2.782022 2.580719 3.396641 3.902219 16 H 4.917077 5.384988 4.149895 2.929521 2.990799 17 H 2.744100 3.457057 4.428192 4.803286 4.043020 18 H 3.442165 2.339942 2.510163 4.052416 4.845612 19 H 5.683030 5.830167 4.966125 4.501323 4.557142 20 O 3.931545 4.643166 4.461077 3.998177 3.251357 21 O 4.358550 4.015997 2.958191 3.216733 4.053058 22 H 2.177557 1.751535 2.589996 3.818933 4.496655 23 H 1.102272 2.881847 4.227398 4.535241 3.855258 11 12 13 14 15 11 H 0.000000 12 H 2.497712 0.000000 13 C 4.170854 4.963541 0.000000 14 C 2.677040 2.795102 2.269001 0.000000 15 C 3.726225 3.310170 2.272752 1.387777 0.000000 16 H 4.236570 5.386464 1.096825 2.950973 2.950185 17 H 2.549841 2.328565 3.226936 1.076900 2.239652 18 H 4.483465 3.443425 3.219011 2.228711 1.079046 19 H 5.067266 5.831373 1.098356 3.044813 3.054633 20 O 3.058496 4.020981 1.431796 1.391691 2.268650 21 O 4.543388 4.637392 1.428527 2.266034 1.398691 22 H 4.208896 2.906515 5.634143 4.238571 3.822696 23 H 2.595751 1.750260 5.678068 3.874374 4.237814 16 17 18 19 20 16 H 0.000000 17 H 3.937278 0.000000 18 H 3.938541 2.760254 0.000000 19 H 1.821526 3.852756 3.840517 0.000000 20 O 2.072580 2.078925 3.261564 2.069989 0.000000 21 O 2.074435 3.272654 2.078101 2.067890 2.301977 22 H 5.730979 4.482055 3.717873 6.649177 5.364297 23 H 5.780664 3.725964 4.488907 6.691832 4.891068 21 22 23 21 O 0.000000 22 H 4.842756 0.000000 23 H 5.390024 2.271485 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 2.062816 0.824544 -0.607563 2 6 0 0.993373 1.351821 0.325737 3 6 0 0.679575 0.655006 1.484462 4 6 0 0.722161 -0.752826 1.444861 5 6 0 1.092112 -1.370065 0.262349 6 6 0 2.101078 -0.726367 -0.661776 7 1 0 1.942853 1.249529 -1.615275 8 1 0 0.818802 2.426147 0.282946 9 1 0 0.212592 1.162675 2.324236 10 1 0 0.284689 -1.332328 2.254179 11 1 0 0.961376 -2.444561 0.147877 12 1 0 1.966970 -1.087922 -1.692471 13 6 0 -2.431706 -0.027339 0.348008 14 6 0 -0.700823 -0.669351 -0.971170 15 6 0 -0.697238 0.717397 -0.917848 16 1 0 -2.296159 -0.061700 1.435883 17 1 0 -0.347793 -1.336755 -1.739060 18 1 0 -0.389936 1.422427 -1.674710 19 1 0 -3.492311 -0.029075 0.062525 20 8 0 -1.784747 -1.157346 -0.247448 21 8 0 -1.806378 1.143539 -0.179913 22 1 0 3.035619 1.196322 -0.247464 23 1 0 3.104218 -1.071229 -0.362134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9379049 1.0400797 0.9656761 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 653.8834286229 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.004802 -0.013698 0.001599 Ang= 1.67 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) = -500.489077072 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.004835684 0.003085644 0.000478396 2 6 -0.004298865 -0.000303098 -0.006625073 3 6 0.003362714 -0.004603860 0.004906841 4 6 0.002519698 0.004718217 0.004978626 5 6 -0.005195911 0.001223440 -0.007105971 6 6 0.004680286 -0.002705888 -0.000074575 7 1 -0.000501359 -0.000018200 0.001378002 8 1 0.000899523 -0.000086597 0.001820332 9 1 -0.000996441 0.000031197 -0.000244845 10 1 -0.000831852 -0.000074442 -0.000319373 11 1 0.000908197 -0.000419154 0.001981037 12 1 -0.000340949 -0.000096294 0.001413259 13 6 0.006019711 0.000453898 -0.006630332 14 6 0.000212654 -0.007158821 0.007097304 15 6 -0.000994882 0.006191688 0.006976850 16 1 -0.002988023 -0.000036598 -0.000689134 17 1 -0.000507479 0.002454907 -0.004921072 18 1 0.000224283 -0.002419371 -0.004339036 19 1 -0.000456815 -0.000125594 0.002506452 20 8 -0.001654671 0.004471283 -0.000047402 21 8 -0.001898549 -0.004525643 -0.000302357 22 1 -0.001510524 -0.000650801 -0.001138022 23 1 -0.001486428 0.000594087 -0.001099906 ------------------------------------------------------------------- Cartesian Forces: Max 0.007158821 RMS 0.003241215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003923236 RMS 0.001181748 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 --- -0.04014 0.00021 0.00182 0.00250 0.00408 Eigenvalues --- 0.01335 0.01392 0.01501 0.01584 0.02256 Eigenvalues --- 0.02414 0.02517 0.02885 0.03214 0.03556 Eigenvalues --- 0.03607 0.04080 0.04362 0.04648 0.05098 Eigenvalues --- 0.05276 0.05497 0.07148 0.07288 0.07498 Eigenvalues --- 0.07673 0.07905 0.08527 0.09234 0.09491 Eigenvalues --- 0.09571 0.10087 0.10652 0.10975 0.11813 Eigenvalues --- 0.11897 0.12715 0.14585 0.18651 0.19095 Eigenvalues --- 0.23541 0.25508 0.25863 0.26172 0.28652 Eigenvalues --- 0.29816 0.29983 0.30422 0.31512 0.31913 Eigenvalues --- 0.32149 0.32745 0.33978 0.34986 0.35526 Eigenvalues --- 0.35900 0.36138 0.37488 0.38437 0.39467 Eigenvalues --- 0.41308 0.41691 0.43891 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D82 1 0.57534 0.54271 0.17932 -0.17856 0.14845 D79 R21 D19 D20 D38 1 -0.14196 -0.12761 0.12158 0.11739 -0.11718 RFO step: Lambda0=6.221647780D-04 Lambda=-2.48849257D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03610963 RMS(Int)= 0.00070446 Iteration 2 RMS(Cart)= 0.00064715 RMS(Int)= 0.00029060 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00029060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86141 0.00121 0.00000 0.00049 0.00056 2.86197 R2 2.93348 0.00110 0.00000 0.01049 0.01054 2.94402 R3 2.07912 -0.00123 0.00000 -0.00389 -0.00389 2.07523 R4 2.08233 -0.00194 0.00000 -0.00587 -0.00587 2.07646 R5 2.62302 0.00386 0.00000 -0.00952 -0.00965 2.61337 R6 2.05840 -0.00029 0.00000 -0.00101 -0.00101 2.05739 R7 4.14327 0.00102 0.00000 0.18405 0.18414 4.32741 R8 2.66269 -0.00347 0.00000 0.00397 0.00390 2.66659 R9 2.05366 0.00028 0.00000 0.00140 0.00140 2.05505 R10 2.61588 0.00392 0.00000 -0.00106 -0.00100 2.61488 R11 2.05468 0.00016 0.00000 0.00025 0.00025 2.05493 R12 2.85740 0.00128 0.00000 0.00516 0.00513 2.86254 R13 2.05688 0.00008 0.00000 0.00069 0.00069 2.05758 R14 4.32049 0.00042 0.00000 0.03581 0.03573 4.35622 R15 2.07959 -0.00127 0.00000 -0.00398 -0.00398 2.07562 R16 2.08299 -0.00185 0.00000 -0.00683 -0.00683 2.07617 R17 2.07270 -0.00097 0.00000 0.00077 0.00077 2.07347 R18 2.07559 -0.00028 0.00000 0.00261 0.00261 2.07821 R19 2.70570 -0.00360 0.00000 -0.01549 -0.01549 2.69021 R20 2.69952 -0.00370 0.00000 -0.00841 -0.00850 2.69103 R21 2.62252 0.00190 0.00000 -0.01147 -0.01139 2.61112 R22 2.03505 0.00181 0.00000 0.00667 0.00667 2.04172 R23 2.62991 -0.00167 0.00000 -0.00427 -0.00413 2.62578 R24 2.03910 0.00145 0.00000 0.00235 0.00235 2.04145 R25 2.64314 -0.00134 0.00000 -0.01838 -0.01848 2.62466 A1 1.96800 -0.00044 0.00000 0.00083 0.00084 1.96884 A2 1.93160 -0.00056 0.00000 -0.00546 -0.00546 1.92614 A3 1.88032 0.00054 0.00000 0.00315 0.00314 1.88346 A4 1.93544 0.00049 0.00000 0.00229 0.00226 1.93771 A5 1.90364 0.00012 0.00000 -0.00037 -0.00036 1.90328 A6 1.83926 -0.00011 0.00000 -0.00041 -0.00040 1.83886 A7 2.09370 -0.00004 0.00000 0.00821 0.00793 2.10163 A8 2.01798 -0.00026 0.00000 0.00725 0.00727 2.02525 A9 1.66517 0.00022 0.00000 -0.02047 -0.02047 1.64470 A10 2.08483 -0.00035 0.00000 -0.00515 -0.00523 2.07960 A11 1.72532 0.00103 0.00000 -0.01282 -0.01268 1.71264 A12 1.71078 0.00021 0.00000 0.01031 0.01033 1.72112 A13 2.06155 -0.00024 0.00000 0.00610 0.00606 2.06761 A14 2.10332 0.00002 0.00000 -0.00617 -0.00632 2.09700 A15 2.09607 0.00005 0.00000 -0.00509 -0.00519 2.09088 A16 2.06872 0.00000 0.00000 -0.00003 0.00001 2.06873 A17 2.09375 0.00004 0.00000 -0.00211 -0.00248 2.09127 A18 2.10103 -0.00016 0.00000 -0.00484 -0.00513 2.09590 A19 2.10668 -0.00015 0.00000 -0.00151 -0.00160 2.10508 A20 2.09199 -0.00030 0.00000 -0.01271 -0.01310 2.07890 A21 1.68570 0.00121 0.00000 0.01872 0.01876 1.70446 A22 2.02207 -0.00015 0.00000 0.00188 0.00176 2.02384 A23 1.63391 0.00043 0.00000 0.00183 0.00172 1.63563 A24 1.72300 -0.00007 0.00000 0.01238 0.01254 1.73554 A25 1.96874 -0.00046 0.00000 -0.00059 -0.00068 1.96806 A26 1.93687 0.00060 0.00000 0.00167 0.00169 1.93856 A27 1.90235 -0.00001 0.00000 0.00138 0.00140 1.90375 A28 1.92968 -0.00059 0.00000 -0.00601 -0.00598 1.92370 A29 1.88382 0.00066 0.00000 0.00268 0.00271 1.88653 A30 1.83663 -0.00017 0.00000 0.00116 0.00114 1.83778 A31 1.95744 -0.00269 0.00000 -0.03520 -0.03519 1.92225 A32 1.90914 0.00061 0.00000 0.00786 0.00794 1.91708 A33 1.91572 0.00063 0.00000 0.00118 0.00126 1.91697 A34 1.90390 0.00029 0.00000 0.01036 0.01031 1.91421 A35 1.90492 0.00036 0.00000 0.00958 0.00950 1.91442 A36 1.87066 0.00096 0.00000 0.00821 0.00775 1.87841 A37 1.85824 -0.00054 0.00000 0.00963 0.00989 1.86813 A38 1.50845 0.00110 0.00000 0.03497 0.03567 1.54412 A39 1.79543 0.00237 0.00000 0.01683 0.01691 1.81233 A40 2.27291 -0.00143 0.00000 -0.05009 -0.05064 2.22227 A41 1.90966 -0.00097 0.00000 -0.00281 -0.00335 1.90632 A42 1.99196 0.00115 0.00000 0.02263 0.02118 2.01314 A43 1.88907 -0.00011 0.00000 -0.01934 -0.01956 1.86951 A44 1.55998 0.00076 0.00000 -0.01340 -0.01427 1.54571 A45 1.79676 0.00236 0.00000 0.00726 0.00727 1.80404 A46 2.24809 -0.00157 0.00000 -0.02413 -0.02475 2.22333 A47 1.89934 -0.00113 0.00000 0.00829 0.00829 1.90763 A48 1.97885 0.00119 0.00000 0.03398 0.03431 2.01317 A49 1.86655 0.00058 0.00000 -0.00220 -0.00227 1.86428 A50 1.86751 0.00055 0.00000 -0.00307 -0.00375 1.86376 D1 0.59860 0.00120 0.00000 -0.02710 -0.02711 0.57148 D2 -2.98037 -0.00043 0.00000 -0.00393 -0.00384 -2.98421 D3 -1.20736 -0.00014 0.00000 -0.00132 -0.00132 -1.20868 D4 2.77788 0.00108 0.00000 -0.02768 -0.02771 2.75016 D5 -0.80109 -0.00055 0.00000 -0.00451 -0.00444 -0.80553 D6 0.97192 -0.00026 0.00000 -0.00191 -0.00192 0.97000 D7 -1.50292 0.00096 0.00000 -0.02927 -0.02931 -1.53223 D8 1.20130 -0.00067 0.00000 -0.00610 -0.00603 1.19527 D9 2.97430 -0.00038 0.00000 -0.00349 -0.00351 2.97079 D10 -0.03206 0.00004 0.00000 0.01488 0.01488 -0.01718 D11 2.14426 -0.00062 0.00000 0.00778 0.00777 2.15202 D12 -2.12415 -0.00049 0.00000 0.01093 0.01094 -2.11321 D13 -2.20924 0.00073 0.00000 0.01970 0.01970 -2.18954 D14 -0.03292 0.00007 0.00000 0.01260 0.01259 -0.02033 D15 1.98186 0.00020 0.00000 0.01575 0.01576 1.99762 D16 2.05603 0.00053 0.00000 0.01911 0.01912 2.07515 D17 -2.05084 -0.00014 0.00000 0.01201 0.01201 -2.03883 D18 -0.03605 -0.00001 0.00000 0.01517 0.01518 -0.02088 D19 -0.61988 -0.00138 0.00000 0.02822 0.02824 -0.59164 D20 2.74652 -0.00057 0.00000 0.05451 0.05455 2.80107 D21 2.97575 0.00029 0.00000 0.00092 0.00101 2.97675 D22 0.05896 0.00109 0.00000 0.02721 0.02732 0.08628 D23 1.15214 -0.00049 0.00000 -0.00177 -0.00183 1.15031 D24 -1.76465 0.00032 0.00000 0.02453 0.02448 -1.74017 D25 1.13481 0.00040 0.00000 0.00029 0.00047 1.13528 D26 -1.15189 0.00182 0.00000 0.03752 0.03763 -1.11426 D27 -3.13935 0.00019 0.00000 0.00517 0.00518 -3.13418 D28 -0.98568 0.00018 0.00000 -0.00062 -0.00063 -0.98631 D29 3.01081 0.00159 0.00000 0.03662 0.03653 3.04734 D30 1.02335 -0.00003 0.00000 0.00427 0.00407 1.02742 D31 -3.10859 0.00022 0.00000 0.00534 0.00543 -3.10316 D32 0.88791 0.00164 0.00000 0.04257 0.04259 0.93049 D33 -1.09956 0.00001 0.00000 0.01022 0.01013 -1.08943 D34 0.01593 0.00001 0.00000 -0.01852 -0.01844 -0.00251 D35 -2.91467 0.00068 0.00000 0.01898 0.01910 -2.89557 D36 2.93369 -0.00080 0.00000 -0.04486 -0.04482 2.88887 D37 0.00308 -0.00013 0.00000 -0.00736 -0.00727 -0.00419 D38 0.58003 0.00132 0.00000 0.00626 0.00623 0.58626 D39 -2.94911 -0.00049 0.00000 -0.03007 -0.02983 -2.97895 D40 -1.13363 0.00010 0.00000 -0.00715 -0.00707 -1.14069 D41 -2.77345 0.00068 0.00000 -0.03106 -0.03109 -2.80455 D42 -0.01941 -0.00114 0.00000 -0.06739 -0.06715 -0.08656 D43 1.79607 -0.00055 0.00000 -0.04446 -0.04438 1.75169 D44 -0.54016 -0.00117 0.00000 -0.00441 -0.00442 -0.54458 D45 -2.72040 -0.00116 0.00000 -0.00152 -0.00153 -2.72193 D46 1.56257 -0.00102 0.00000 -0.00123 -0.00125 1.56132 D47 2.97421 0.00060 0.00000 0.03360 0.03369 3.00790 D48 0.79397 0.00061 0.00000 0.03650 0.03658 0.83055 D49 -1.20624 0.00075 0.00000 0.03679 0.03686 -1.16938 D50 1.20262 0.00049 0.00000 0.01846 0.01841 1.22103 D51 -0.97762 0.00050 0.00000 0.02136 0.02130 -0.95631 D52 -2.97784 0.00064 0.00000 0.02165 0.02159 -2.95625 D53 1.00562 -0.00036 0.00000 -0.00667 -0.00666 0.99896 D54 -2.99083 -0.00160 0.00000 -0.04614 -0.04587 -3.03670 D55 -1.00206 -0.00010 0.00000 -0.01458 -0.01443 -1.01649 D56 -1.11473 -0.00046 0.00000 -0.00817 -0.00820 -1.12293 D57 1.17200 -0.00170 0.00000 -0.04764 -0.04741 1.12459 D58 -3.12241 -0.00019 0.00000 -0.01608 -0.01597 -3.13838 D59 3.12889 -0.00038 0.00000 -0.01230 -0.01229 3.11660 D60 -0.86757 -0.00162 0.00000 -0.05177 -0.05150 -0.91907 D61 1.12120 -0.00012 0.00000 -0.02021 -0.02006 1.10114 D62 -1.94970 -0.00152 0.00000 -0.05122 -0.05118 -2.00088 D63 2.18661 0.00123 0.00000 -0.01932 -0.01926 2.16735 D64 0.12630 0.00012 0.00000 -0.04079 -0.04071 0.08559 D65 1.93061 0.00145 0.00000 0.07047 0.07043 2.00104 D66 -2.20078 -0.00126 0.00000 0.03368 0.03366 -2.16712 D67 -0.14113 -0.00019 0.00000 0.05567 0.05564 -0.08549 D68 -0.01297 0.00004 0.00000 0.00485 0.00478 -0.00819 D69 1.81086 0.00013 0.00000 -0.04478 -0.04457 1.76630 D70 -1.95369 -0.00210 0.00000 0.00193 0.00207 -1.95162 D71 -1.74950 -0.00036 0.00000 -0.03011 -0.02939 -1.77889 D72 0.07433 -0.00027 0.00000 -0.07975 -0.07874 -0.00441 D73 2.59297 -0.00250 0.00000 -0.03303 -0.03210 2.56086 D74 1.91591 0.00207 0.00000 0.02765 0.02764 1.94355 D75 -2.54344 0.00216 0.00000 -0.02198 -0.02170 -2.56515 D76 -0.02481 -0.00007 0.00000 0.02473 0.02493 0.00012 D77 1.90618 0.00020 0.00000 0.02843 0.02853 1.93470 D78 -0.06403 0.00006 0.00000 0.01058 0.01046 -0.05357 D79 -2.77389 0.00279 0.00000 0.08085 0.08260 -2.69129 D80 -1.89805 -0.00047 0.00000 -0.03519 -0.03492 -1.93298 D81 0.10355 0.00008 0.00000 -0.05022 -0.05020 0.05335 D82 2.72693 -0.00271 0.00000 -0.03258 -0.03161 2.69531 Item Value Threshold Converged? Maximum Force 0.003923 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.212358 0.001800 NO RMS Displacement 0.036124 0.001200 NO Predicted change in Energy=-1.063970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094102 0.843133 -0.541419 2 6 0 1.030756 1.366276 0.401603 3 6 0 0.688821 0.653102 1.536054 4 6 0 0.726431 -0.756427 1.481165 5 6 0 1.100620 -1.361855 0.294507 6 6 0 2.125183 -0.712819 -0.613022 7 1 0 1.967641 1.281028 -1.540527 8 1 0 0.858734 2.441084 0.378910 9 1 0 0.180918 1.148485 2.360227 10 1 0 0.250858 -1.341011 2.265115 11 1 0 0.987144 -2.439788 0.190971 12 1 0 1.993807 -1.063315 -1.645643 13 6 0 -2.485156 -0.052992 0.242387 14 6 0 -0.689630 -0.668937 -0.981761 15 6 0 -0.713267 0.711647 -0.930234 16 1 0 -2.449152 -0.093067 1.338298 17 1 0 -0.319059 -1.288268 -1.785771 18 1 0 -0.362031 1.402266 -1.683030 19 1 0 -3.529394 -0.057787 -0.102536 20 8 0 -1.794424 -1.171005 -0.304946 21 8 0 -1.832670 1.125388 -0.219721 22 1 0 3.068771 1.205348 -0.186144 23 1 0 3.120712 -1.066352 -0.311376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514488 0.000000 3 C 2.515317 1.382938 0.000000 4 C 2.918898 2.400820 1.411098 0.000000 5 C 2.558857 2.731126 2.402305 1.383734 0.000000 6 C 1.557909 2.559272 2.923594 2.518736 1.514788 7 H 1.098162 2.157982 3.390431 3.849993 3.332252 8 H 2.219592 1.088724 2.136524 3.384752 3.811559 9 H 3.488991 2.146127 1.087488 2.167722 3.378588 10 H 4.005580 3.377917 2.167909 1.087422 2.146119 11 H 3.541090 3.812137 3.385884 2.136885 1.088823 12 H 2.205428 3.319879 3.843471 3.387824 2.156638 13 C 4.731490 3.794906 3.499468 3.513358 3.817543 14 C 3.198347 3.002585 3.160270 2.842339 2.305210 15 C 2.837214 2.289966 2.837579 3.169040 3.014894 16 H 5.005094 3.888038 3.231525 3.247273 3.911548 17 H 3.451757 3.695026 3.977344 3.471135 2.519616 18 H 2.765590 2.507358 3.468146 3.982064 3.700049 19 H 5.712091 4.803861 4.580795 4.594372 4.826518 20 O 4.385579 3.862467 3.589311 3.117174 2.962608 21 O 3.950024 2.939945 3.108652 3.603226 3.880077 22 H 1.098818 2.127170 2.989164 3.480666 3.270348 23 H 2.180133 3.285413 3.504799 3.006966 2.129598 6 7 8 9 10 6 C 0.000000 7 H 2.204657 0.000000 8 H 3.540470 2.501928 0.000000 9 H 4.010589 4.292531 2.460866 0.000000 10 H 3.491617 4.930045 4.269840 2.492294 0.000000 11 H 2.218999 4.219470 4.886177 4.269821 2.459979 12 H 1.098368 2.346845 4.203335 4.921952 4.290572 13 C 4.735221 4.978533 4.173806 3.610643 3.638159 14 C 2.839202 3.343004 3.731098 3.902532 3.446506 15 C 3.191633 2.807831 2.678805 3.437663 3.918316 16 H 5.011614 5.448287 4.276033 3.082703 3.115512 17 H 2.771426 3.448250 4.470024 4.834981 4.091121 18 H 3.435802 2.337172 2.611705 4.087434 4.846550 19 H 5.715234 5.837606 5.072653 4.613752 4.641416 20 O 3.958303 4.657495 4.533662 4.047858 3.288965 21 O 4.381585 4.026302 3.055007 3.272797 4.074141 22 H 2.179897 1.747160 2.594339 3.850575 4.520315 23 H 1.098661 2.889736 4.230266 4.548116 3.866498 11 12 13 14 15 11 H 0.000000 12 H 2.506232 0.000000 13 C 4.213823 4.964526 0.000000 14 C 2.706065 2.792330 2.258725 0.000000 15 C 3.752338 3.315200 2.258164 1.381747 0.000000 16 H 4.316433 5.439225 1.097234 2.968201 2.967676 17 H 2.634326 2.328001 3.214236 1.080429 2.210657 18 H 4.482581 3.410346 3.214447 2.211104 1.080288 19 H 5.114606 5.822201 1.099740 3.034930 3.034417 20 O 3.097235 4.019920 1.423600 1.389504 2.259262 21 O 4.564044 4.633098 1.424030 2.259833 1.388911 22 H 4.214547 2.903880 5.710794 4.274521 3.886029 23 H 2.586657 1.746480 5.723576 3.889224 4.271260 16 17 18 19 20 16 H 0.000000 17 H 3.965553 0.000000 18 H 3.964911 2.692839 0.000000 19 H 1.801157 3.828005 3.829087 0.000000 20 O 2.071441 2.093632 3.251552 2.071316 0.000000 21 O 2.071740 3.251041 2.093015 2.071837 2.298292 22 H 5.870032 4.500480 3.748312 6.718503 5.414040 23 H 5.890000 3.749015 4.483861 6.729394 4.916255 21 22 23 21 O 0.000000 22 H 4.902208 0.000000 23 H 5.417390 2.275742 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 2.079440 0.792553 -0.666227 2 6 0 1.066840 1.363312 0.304623 3 6 0 0.765500 0.693375 1.476330 4 6 0 0.780230 -0.717616 1.467177 5 6 0 1.092386 -1.367632 0.286178 6 6 0 2.084785 -0.765210 -0.686866 7 1 0 1.914944 1.199312 -1.672928 8 1 0 0.909545 2.439398 0.253468 9 1 0 0.302037 1.223630 2.304981 10 1 0 0.331646 -1.268446 2.290489 11 1 0 0.958827 -2.446441 0.223978 12 1 0 1.902481 -1.147340 -1.700353 13 6 0 -2.472840 -0.004198 0.348137 14 6 0 -0.742730 -0.688614 -0.932540 15 6 0 -0.744071 0.693119 -0.926387 16 1 0 -2.388635 -0.008776 1.442125 17 1 0 -0.417344 -1.339882 -1.730851 18 1 0 -0.416765 1.352920 -1.716676 19 1 0 -3.531367 -0.003687 0.049896 20 8 0 -1.823424 -1.150476 -0.191254 21 8 0 -1.824608 1.147795 -0.181550 22 1 0 3.074106 1.150674 -0.366581 23 1 0 3.087545 -1.124455 -0.417664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281175 1.0116007 0.9432386 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 650.1617772441 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.012501 -0.008659 0.004811 Ang= 1.83 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) = -500.490139806 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000785542 0.000073066 0.000222646 2 6 -0.000557977 0.000419509 -0.001509530 3 6 0.000189677 -0.000784898 0.001144876 4 6 0.000448108 0.000333009 0.000305657 5 6 -0.000505890 0.000288094 -0.000721294 6 6 0.000243460 -0.000124355 0.000170896 7 1 -0.000135046 0.000001665 0.000018964 8 1 0.000414793 0.000110796 0.000390333 9 1 0.000071183 -0.000001701 0.000056816 10 1 -0.000013411 -0.000006475 0.000064312 11 1 0.000072396 -0.000024785 0.000168226 12 1 -0.000037452 0.000050926 0.000010170 13 6 -0.000491967 0.000161910 0.000060930 14 6 0.000162376 -0.001765456 0.000068144 15 6 0.001031160 0.001440092 0.000920983 16 1 -0.000194451 0.000010379 -0.000211153 17 1 -0.000112626 0.000192379 -0.000352169 18 1 -0.000223516 -0.000252419 -0.000652848 19 1 -0.000062401 0.000034974 -0.000220695 20 8 -0.000098141 0.000124951 0.000101953 21 8 -0.001074693 -0.000265482 0.000126669 22 1 0.000029454 0.000009247 -0.000153464 23 1 0.000059421 -0.000025427 -0.000010422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765456 RMS 0.000492498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155210 RMS 0.000259416 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 --- -0.03905 0.00040 0.00206 0.00315 0.00419 Eigenvalues --- 0.01337 0.01400 0.01497 0.01594 0.02258 Eigenvalues --- 0.02414 0.02518 0.02840 0.03193 0.03529 Eigenvalues --- 0.03607 0.04080 0.04360 0.04643 0.05096 Eigenvalues --- 0.05273 0.05477 0.07131 0.07283 0.07495 Eigenvalues --- 0.07640 0.07913 0.08524 0.09206 0.09480 Eigenvalues --- 0.09546 0.10067 0.10652 0.10970 0.11801 Eigenvalues --- 0.11872 0.12705 0.14578 0.18640 0.19040 Eigenvalues --- 0.23530 0.25501 0.25861 0.26157 0.28651 Eigenvalues --- 0.29808 0.29972 0.30422 0.31512 0.31911 Eigenvalues --- 0.32117 0.32744 0.33976 0.34985 0.35526 Eigenvalues --- 0.35900 0.36138 0.37491 0.38435 0.39464 Eigenvalues --- 0.41300 0.41686 0.43876 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56695 0.55603 0.17927 -0.17152 -0.15449 D82 R21 D38 D19 D71 1 0.14964 -0.12431 -0.11877 0.11767 0.11344 RFO step: Lambda0=1.021902727D-05 Lambda=-2.02903823D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02458199 RMS(Int)= 0.00054358 Iteration 2 RMS(Cart)= 0.00065058 RMS(Int)= 0.00014575 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 0.00030 0.00000 0.00136 0.00139 2.86336 R2 2.94402 0.00003 0.00000 0.00044 0.00052 2.94454 R3 2.07523 0.00000 0.00000 0.00022 0.00022 2.07545 R4 2.07646 -0.00002 0.00000 -0.00023 -0.00023 2.07623 R5 2.61337 0.00107 0.00000 0.00199 0.00197 2.61534 R6 2.05739 0.00004 0.00000 0.00037 0.00037 2.05776 R7 4.32741 0.00062 0.00000 0.01405 0.01404 4.34145 R8 2.66659 -0.00032 0.00000 0.00052 0.00046 2.66705 R9 2.05505 0.00001 0.00000 -0.00013 -0.00013 2.05492 R10 2.61488 0.00030 0.00000 -0.00153 -0.00156 2.61332 R11 2.05493 0.00006 0.00000 0.00012 0.00012 2.05505 R12 2.86254 0.00015 0.00000 -0.00017 -0.00014 2.86239 R13 2.05758 0.00000 0.00000 0.00011 0.00011 2.05769 R14 4.35622 0.00026 0.00000 0.02336 0.02335 4.37957 R15 2.07562 -0.00002 0.00000 -0.00002 -0.00002 2.07560 R16 2.07617 0.00006 0.00000 0.00038 0.00038 2.07654 R17 2.07347 -0.00022 0.00000 -0.00017 -0.00017 2.07330 R18 2.07821 0.00013 0.00000 0.00214 0.00214 2.08035 R19 2.69021 0.00025 0.00000 0.00122 0.00117 2.69138 R20 2.69103 -0.00004 0.00000 -0.00164 -0.00164 2.68939 R21 2.61112 0.00116 0.00000 0.00170 0.00170 2.61282 R22 2.04172 0.00011 0.00000 0.00048 0.00048 2.04219 R23 2.62578 0.00036 0.00000 -0.00202 -0.00205 2.62373 R24 2.04145 0.00022 0.00000 0.00133 0.00133 2.04278 R25 2.62466 0.00099 0.00000 0.00240 0.00244 2.62710 A1 1.96884 -0.00009 0.00000 -0.00010 -0.00012 1.96872 A2 1.92614 -0.00007 0.00000 -0.00268 -0.00267 1.92346 A3 1.88346 0.00013 0.00000 0.00230 0.00230 1.88576 A4 1.93771 0.00007 0.00000 -0.00108 -0.00107 1.93664 A5 1.90328 -0.00001 0.00000 0.00190 0.00189 1.90517 A6 1.83886 -0.00002 0.00000 -0.00015 -0.00015 1.83871 A7 2.10163 -0.00017 0.00000 0.00061 0.00059 2.10222 A8 2.02525 0.00001 0.00000 -0.00117 -0.00114 2.02411 A9 1.64470 -0.00002 0.00000 -0.00109 -0.00114 1.64356 A10 2.07960 0.00000 0.00000 -0.00282 -0.00287 2.07673 A11 1.71264 0.00025 0.00000 -0.00102 -0.00098 1.71166 A12 1.72112 0.00012 0.00000 0.01054 0.01055 1.73167 A13 2.06761 -0.00011 0.00000 0.00007 0.00009 2.06770 A14 2.09700 0.00008 0.00000 0.00009 0.00008 2.09708 A15 2.09088 0.00003 0.00000 0.00012 0.00011 2.09099 A16 2.06873 0.00010 0.00000 0.00095 0.00096 2.06969 A17 2.09127 -0.00009 0.00000 -0.00090 -0.00092 2.09035 A18 2.09590 -0.00001 0.00000 0.00017 0.00016 2.09606 A19 2.10508 -0.00009 0.00000 0.00091 0.00090 2.10598 A20 2.07890 -0.00004 0.00000 -0.00165 -0.00168 2.07722 A21 1.70446 0.00043 0.00000 -0.00175 -0.00171 1.70275 A22 2.02384 0.00002 0.00000 0.00047 0.00052 2.02435 A23 1.63563 -0.00002 0.00000 0.00034 0.00029 1.63592 A24 1.73554 -0.00015 0.00000 0.00222 0.00223 1.73777 A25 1.96806 0.00013 0.00000 0.00095 0.00093 1.96899 A26 1.93856 -0.00003 0.00000 -0.00137 -0.00136 1.93720 A27 1.90375 -0.00006 0.00000 0.00091 0.00091 1.90466 A28 1.92370 -0.00007 0.00000 -0.00024 -0.00024 1.92346 A29 1.88653 0.00000 0.00000 -0.00018 -0.00017 1.88636 A30 1.83778 0.00003 0.00000 -0.00009 -0.00009 1.83769 A31 1.92225 0.00000 0.00000 -0.00043 -0.00045 1.92180 A32 1.91708 0.00009 0.00000 -0.00295 -0.00275 1.91433 A33 1.91697 0.00005 0.00000 -0.00122 -0.00102 1.91595 A34 1.91421 -0.00002 0.00000 0.00128 0.00147 1.91568 A35 1.91442 -0.00003 0.00000 0.00129 0.00149 1.91591 A36 1.87841 -0.00009 0.00000 0.00209 0.00130 1.87971 A37 1.86813 -0.00016 0.00000 -0.00446 -0.00445 1.86368 A38 1.54412 -0.00005 0.00000 -0.00156 -0.00161 1.54251 A39 1.81233 0.00069 0.00000 -0.00334 -0.00320 1.80914 A40 2.22227 0.00001 0.00000 -0.00251 -0.00246 2.21982 A41 1.90632 -0.00026 0.00000 0.00168 0.00139 1.90771 A42 2.01314 0.00004 0.00000 0.00621 0.00636 2.01950 A43 1.86951 -0.00011 0.00000 0.00214 0.00215 1.87166 A44 1.54571 -0.00001 0.00000 0.00629 0.00628 1.55199 A45 1.80404 0.00092 0.00000 0.00288 0.00303 1.80707 A46 2.22333 -0.00010 0.00000 -0.00872 -0.00866 2.21467 A47 1.90763 -0.00038 0.00000 -0.00121 -0.00147 1.90616 A48 2.01317 0.00011 0.00000 0.00372 0.00380 2.01697 A49 1.86428 0.00043 0.00000 0.00236 0.00128 1.86555 A50 1.86376 0.00031 0.00000 0.00268 0.00177 1.86553 D1 0.57148 0.00019 0.00000 -0.00535 -0.00535 0.56613 D2 -2.98421 -0.00019 0.00000 -0.01471 -0.01472 -2.99893 D3 -1.20868 -0.00006 0.00000 -0.00360 -0.00362 -1.21230 D4 2.75016 0.00017 0.00000 -0.00891 -0.00890 2.74126 D5 -0.80553 -0.00021 0.00000 -0.01827 -0.01827 -0.82380 D6 0.97000 -0.00008 0.00000 -0.00716 -0.00717 0.96283 D7 -1.53223 0.00018 0.00000 -0.00922 -0.00921 -1.54144 D8 1.19527 -0.00020 0.00000 -0.01858 -0.01858 1.17669 D9 2.97079 -0.00007 0.00000 -0.00747 -0.00748 2.96332 D10 -0.01718 -0.00003 0.00000 0.00327 0.00327 -0.01391 D11 2.15202 -0.00004 0.00000 0.00261 0.00261 2.15464 D12 -2.11321 -0.00007 0.00000 0.00227 0.00227 -2.11094 D13 -2.18954 0.00007 0.00000 0.00772 0.00772 -2.18182 D14 -0.02033 0.00006 0.00000 0.00706 0.00706 -0.01327 D15 1.99762 0.00003 0.00000 0.00672 0.00672 2.00434 D16 2.07515 0.00006 0.00000 0.00740 0.00739 2.08254 D17 -2.03883 0.00005 0.00000 0.00673 0.00673 -2.03210 D18 -0.02088 0.00002 0.00000 0.00639 0.00639 -0.01449 D19 -0.59164 -0.00023 0.00000 0.00221 0.00221 -0.58944 D20 2.80107 -0.00021 0.00000 0.00096 0.00098 2.80204 D21 2.97675 0.00017 0.00000 0.01144 0.01141 2.98817 D22 0.08628 0.00019 0.00000 0.01019 0.01018 0.09646 D23 1.15031 -0.00013 0.00000 0.00044 0.00040 1.15070 D24 -1.74017 -0.00012 0.00000 -0.00081 -0.00084 -1.74100 D25 1.13528 -0.00002 0.00000 0.00009 0.00011 1.13539 D26 -1.11426 0.00012 0.00000 0.00658 0.00653 -1.10773 D27 -3.13418 -0.00007 0.00000 0.00091 0.00073 -3.13345 D28 -0.98631 0.00011 0.00000 -0.00013 -0.00008 -0.98639 D29 3.04734 0.00025 0.00000 0.00636 0.00633 3.05368 D30 1.02742 0.00006 0.00000 0.00069 0.00053 1.02796 D31 -3.10316 0.00001 0.00000 0.00036 0.00042 -3.10273 D32 0.93049 0.00015 0.00000 0.00685 0.00684 0.93733 D33 -1.08943 -0.00004 0.00000 0.00118 0.00104 -1.08839 D34 -0.00251 0.00001 0.00000 0.00265 0.00265 0.00014 D35 -2.89557 0.00001 0.00000 0.00168 0.00169 -2.89388 D36 2.88887 0.00000 0.00000 0.00389 0.00387 2.89274 D37 -0.00419 0.00000 0.00000 0.00291 0.00291 -0.00128 D38 0.58626 0.00020 0.00000 -0.00425 -0.00424 0.58201 D39 -2.97895 -0.00009 0.00000 -0.00484 -0.00482 -2.98377 D40 -1.14069 -0.00002 0.00000 -0.00378 -0.00373 -1.14442 D41 -2.80455 0.00019 0.00000 -0.00343 -0.00344 -2.80799 D42 -0.08656 -0.00010 0.00000 -0.00402 -0.00402 -0.09059 D43 1.75169 -0.00003 0.00000 -0.00296 -0.00293 1.74876 D44 -0.54458 -0.00022 0.00000 0.00083 0.00084 -0.54374 D45 -2.72193 -0.00022 0.00000 0.00212 0.00212 -2.71981 D46 1.56132 -0.00022 0.00000 0.00245 0.00244 1.56377 D47 3.00790 0.00008 0.00000 0.00191 0.00192 3.00981 D48 0.83055 0.00008 0.00000 0.00319 0.00320 0.83374 D49 -1.16938 0.00008 0.00000 0.00352 0.00352 -1.16586 D50 1.22103 0.00025 0.00000 -0.00085 -0.00083 1.22020 D51 -0.95631 0.00025 0.00000 0.00044 0.00045 -0.95587 D52 -2.95625 0.00025 0.00000 0.00077 0.00077 -2.95547 D53 0.99896 -0.00008 0.00000 0.00085 0.00080 0.99976 D54 -3.03670 -0.00013 0.00000 -0.00336 -0.00334 -3.04004 D55 -1.01649 -0.00004 0.00000 0.00235 0.00253 -1.01396 D56 -1.12293 -0.00006 0.00000 0.00013 0.00009 -1.12284 D57 1.12459 -0.00010 0.00000 -0.00408 -0.00405 1.12054 D58 -3.13838 -0.00001 0.00000 0.00163 0.00182 -3.13656 D59 3.11660 -0.00005 0.00000 -0.00079 -0.00086 3.11574 D60 -0.91907 -0.00009 0.00000 -0.00499 -0.00500 -0.92407 D61 1.10114 -0.00001 0.00000 0.00072 0.00087 1.10201 D62 -2.00088 -0.00020 0.00000 -0.07480 -0.07469 -2.07557 D63 2.16735 -0.00025 0.00000 -0.07320 -0.07332 2.09403 D64 0.08559 -0.00015 0.00000 -0.07671 -0.07671 0.00887 D65 2.00104 0.00015 0.00000 0.06842 0.06830 2.06934 D66 -2.16712 0.00016 0.00000 0.06794 0.06805 -2.09908 D67 -0.08549 0.00006 0.00000 0.07143 0.07142 -0.01407 D68 -0.00819 0.00007 0.00000 0.00027 0.00028 -0.00791 D69 1.76630 -0.00008 0.00000 0.00642 0.00639 1.77269 D70 -1.95162 -0.00076 0.00000 -0.00356 -0.00362 -1.95524 D71 -1.77889 0.00027 0.00000 0.00729 0.00729 -1.77160 D72 -0.00441 0.00012 0.00000 0.01344 0.01340 0.00900 D73 2.56086 -0.00056 0.00000 0.00346 0.00339 2.56426 D74 1.94355 0.00067 0.00000 -0.00503 -0.00499 1.93856 D75 -2.56515 0.00052 0.00000 0.00112 0.00113 -2.56402 D76 0.00012 -0.00016 0.00000 -0.00886 -0.00888 -0.00876 D77 1.93470 0.00024 0.00000 0.04732 0.04727 1.98198 D78 -0.05357 0.00019 0.00000 0.05333 0.05332 -0.00024 D79 -2.69129 0.00054 0.00000 0.04566 0.04565 -2.64564 D80 -1.93298 -0.00011 0.00000 -0.04259 -0.04258 -1.97556 D81 0.05335 0.00006 0.00000 -0.03925 -0.03927 0.01408 D82 2.69531 -0.00058 0.00000 -0.05224 -0.05235 2.64296 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.186440 0.001800 NO RMS Displacement 0.024535 0.001200 NO Predicted change in Energy=-1.012413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.097721 0.843733 -0.548014 2 6 0 1.044265 1.367168 0.407052 3 6 0 0.711418 0.652300 1.544408 4 6 0 0.747955 -0.757429 1.487715 5 6 0 1.114524 -1.362562 0.299490 6 6 0 2.130080 -0.712575 -0.617308 7 1 0 1.954358 1.278568 -1.546304 8 1 0 0.881330 2.443747 0.393888 9 1 0 0.211782 1.147107 2.373872 10 1 0 0.277116 -1.341832 2.274741 11 1 0 1.003156 -2.441129 0.199722 12 1 0 1.989591 -1.063554 -1.648555 13 6 0 -2.515698 -0.052054 0.223981 14 6 0 -0.697965 -0.669353 -0.967577 15 6 0 -0.718224 0.712066 -0.912985 16 1 0 -2.547812 -0.092810 1.319899 17 1 0 -0.329965 -1.285784 -1.775328 18 1 0 -0.374890 1.396743 -1.675800 19 1 0 -3.537749 -0.055997 -0.185066 20 8 0 -1.792348 -1.172086 -0.276709 21 8 0 -1.834235 1.125238 -0.194324 22 1 0 3.076545 1.209998 -0.209071 23 1 0 3.128760 -1.065369 -0.324620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515224 0.000000 3 C 2.517283 1.383981 0.000000 4 C 2.920578 2.401987 1.411342 0.000000 5 C 2.559820 2.732752 2.402496 1.382909 0.000000 6 C 1.558186 2.560007 2.923782 2.518611 1.514713 7 H 1.098280 2.156785 3.389634 3.847852 3.329842 8 H 2.219646 1.088918 2.135848 3.385524 3.814614 9 H 3.490876 2.147053 1.087419 2.167951 3.378823 10 H 4.007398 3.378678 2.167618 1.087487 2.145530 11 H 3.542245 3.814158 3.385646 2.135158 1.088882 12 H 2.204683 3.320778 3.843552 3.386969 2.156392 13 C 4.762567 3.836801 3.557235 3.570155 3.860264 14 C 3.206450 3.012040 3.169101 2.850772 2.317566 15 C 2.842549 2.297395 2.843630 3.173714 3.022109 16 H 5.093838 3.983446 3.350847 3.366298 4.008267 17 H 3.454678 3.699925 3.982625 3.476855 2.529291 18 H 2.773359 2.520544 3.479080 3.988616 3.705926 19 H 5.718371 4.834341 4.642003 4.653758 4.856496 20 O 4.389734 3.868037 3.593563 3.120620 2.969543 21 O 3.957855 2.950584 3.118848 3.611288 3.889497 22 H 1.098695 2.129430 2.996588 3.488865 3.275093 23 H 2.181197 3.285985 3.505310 3.007925 2.129550 6 7 8 9 10 6 C 0.000000 7 H 2.204215 0.000000 8 H 3.541787 2.504671 0.000000 9 H 4.010666 4.292044 2.459656 0.000000 10 H 3.491903 4.927477 4.270046 2.491769 0.000000 11 H 2.219323 4.217765 4.890251 4.269501 2.457905 12 H 1.098359 2.344618 4.207252 4.922148 4.289786 13 C 4.767316 4.988574 4.218731 3.674121 3.697155 14 C 2.849981 3.341278 3.746885 3.910557 3.451904 15 C 3.198415 2.804410 2.695405 3.443487 3.920561 16 H 5.100936 5.510475 4.364703 3.203687 3.232955 17 H 2.778740 3.441873 4.481309 4.840280 4.095699 18 H 3.441583 2.335836 2.637785 4.099554 4.850946 19 H 5.722081 5.813543 5.110007 4.696234 4.717756 20 O 3.963911 4.653534 4.546702 4.052255 3.289589 21 O 4.390019 4.025519 3.075508 3.283641 4.079280 22 H 2.181454 1.747055 2.589336 3.857774 4.529676 23 H 1.098859 2.892365 4.228603 4.548150 3.868460 11 12 13 14 15 11 H 0.000000 12 H 2.507368 0.000000 13 C 4.253304 4.982685 0.000000 14 C 2.719484 2.800372 2.259429 0.000000 15 C 3.760839 3.320565 2.259974 1.382646 0.000000 16 H 4.402133 5.508365 1.097146 2.997813 2.996830 17 H 2.648179 2.333623 3.208855 1.080681 2.210382 18 H 4.488413 3.412414 3.207996 2.207874 1.080993 19 H 5.143611 5.805898 1.100874 3.008804 3.011562 20 O 3.106815 4.024525 1.424218 1.388421 2.260225 21 O 4.574390 4.639746 1.423161 2.260440 1.390204 22 H 4.218624 2.902176 5.749217 4.284183 3.891492 23 H 2.585699 1.746571 5.760874 3.900518 4.278403 16 17 18 19 20 16 H 0.000000 17 H 3.990296 0.000000 18 H 3.989307 2.684749 0.000000 19 H 1.801736 3.785656 3.786347 0.000000 20 O 2.069957 2.096985 3.250465 2.073760 0.000000 21 O 2.070194 3.251989 2.097183 2.073008 2.299183 22 H 5.972307 4.504043 3.754806 6.734405 5.420795 23 H 5.989472 3.757115 4.490349 6.743934 4.922497 21 22 23 21 O 0.000000 22 H 4.911534 0.000000 23 H 5.426514 2.278898 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 2.080001 0.794792 -0.677552 2 6 0 1.077642 1.363817 0.306009 3 6 0 0.785689 0.689714 1.478933 4 6 0 0.799698 -0.721492 1.465223 5 6 0 1.104379 -1.368696 0.281697 6 6 0 2.087200 -0.763229 -0.699032 7 1 0 1.898494 1.200734 -1.681786 8 1 0 0.929545 2.441877 0.266053 9 1 0 0.330545 1.217634 2.313573 10 1 0 0.356148 -1.273894 2.290294 11 1 0 0.973416 -2.447970 0.221037 12 1 0 1.895968 -1.143695 -1.711489 13 6 0 -2.506681 -0.004871 0.324907 14 6 0 -0.752742 -0.686896 -0.925517 15 6 0 -0.750986 0.695698 -0.913729 16 1 0 -2.490531 -0.011222 1.421915 17 1 0 -0.429847 -1.333651 -1.728835 18 1 0 -0.432302 1.351045 -1.712170 19 1 0 -3.545889 -0.005568 -0.038372 20 8 0 -1.822280 -1.150956 -0.171562 21 8 0 -1.827921 1.148191 -0.159987 22 1 0 3.078038 1.156100 -0.393809 23 1 0 3.092828 -1.122289 -0.439648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9300892 1.0030777 0.9349777 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 648.9903515451 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001020 -0.001655 -0.000152 Ang= -0.22 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) = -500.490274652 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000129357 -0.000072447 -0.000025119 2 6 0.000001913 -0.000061367 0.000244294 3 6 0.000223115 0.000169062 -0.000286610 4 6 -0.000046455 0.000048793 0.000023422 5 6 -0.000049107 -0.000052611 -0.000113941 6 6 0.000051344 0.000079741 0.000004565 7 1 0.000043227 -0.000016274 0.000012332 8 1 0.000012172 -0.000028412 -0.000034935 9 1 0.000056377 0.000026862 0.000010221 10 1 0.000058663 -0.000024752 0.000005477 11 1 -0.000009754 0.000014270 -0.000068280 12 1 0.000010376 -0.000006582 0.000013473 13 6 -0.000112073 -0.000115626 0.000512649 14 6 0.000351871 0.000319981 0.000084861 15 6 -0.000058387 -0.000318453 -0.000197721 16 1 -0.000136510 -0.000010722 -0.000443970 17 1 -0.000024388 -0.000081681 0.000048341 18 1 -0.000045815 0.000078358 0.000097508 19 1 0.000001729 0.000012792 -0.000253796 20 8 -0.000227227 0.000165814 0.000185665 21 8 0.000086315 -0.000143760 0.000133863 22 1 -0.000017665 -0.000011352 0.000049317 23 1 -0.000040363 0.000028366 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512649 RMS 0.000144235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438692 RMS 0.000091464 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 --- -0.03901 0.00037 0.00071 0.00297 0.00417 Eigenvalues --- 0.01337 0.01417 0.01499 0.01594 0.02259 Eigenvalues --- 0.02414 0.02518 0.02841 0.03198 0.03527 Eigenvalues --- 0.03607 0.04080 0.04361 0.04643 0.05097 Eigenvalues --- 0.05273 0.05489 0.07117 0.07266 0.07494 Eigenvalues --- 0.07614 0.07917 0.08524 0.09198 0.09475 Eigenvalues --- 0.09543 0.10053 0.10651 0.10967 0.11801 Eigenvalues --- 0.11873 0.12700 0.14576 0.18636 0.19024 Eigenvalues --- 0.23495 0.25501 0.25859 0.26123 0.28651 Eigenvalues --- 0.29776 0.29942 0.30421 0.31511 0.31910 Eigenvalues --- 0.32106 0.32730 0.33960 0.34985 0.35525 Eigenvalues --- 0.35900 0.36138 0.37464 0.38430 0.39461 Eigenvalues --- 0.41291 0.41669 0.43872 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56803 0.55474 0.17905 -0.17067 -0.15487 D82 R21 D38 D19 D71 1 0.15020 -0.12455 -0.11867 0.11738 0.11426 RFO step: Lambda0=2.433090184D-09 Lambda=-2.11506843D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04927301 RMS(Int)= 0.00250700 Iteration 2 RMS(Cart)= 0.00304509 RMS(Int)= 0.00070383 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00070382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86336 -0.00008 0.00000 -0.00192 -0.00179 2.86157 R2 2.94454 -0.00012 0.00000 -0.00061 -0.00024 2.94431 R3 2.07545 -0.00002 0.00000 0.00024 0.00024 2.07568 R4 2.07623 0.00000 0.00000 0.00039 0.00039 2.07662 R5 2.61534 -0.00034 0.00000 -0.00353 -0.00359 2.61175 R6 2.05776 -0.00003 0.00000 -0.00011 -0.00011 2.05765 R7 4.34145 0.00012 0.00000 0.04854 0.04845 4.38989 R8 2.66705 0.00003 0.00000 0.00053 0.00037 2.66742 R9 2.05492 -0.00001 0.00000 -0.00021 -0.00021 2.05471 R10 2.61332 0.00000 0.00000 0.00173 0.00165 2.61497 R11 2.05505 -0.00001 0.00000 -0.00049 -0.00049 2.05456 R12 2.86239 -0.00003 0.00000 0.00144 0.00159 2.86399 R13 2.05769 -0.00001 0.00000 0.00010 0.00010 2.05779 R14 4.37957 -0.00006 0.00000 -0.04577 -0.04580 4.33376 R15 2.07560 -0.00001 0.00000 -0.00011 -0.00011 2.07548 R16 2.07654 -0.00005 0.00000 -0.00056 -0.00056 2.07599 R17 2.07330 -0.00044 0.00000 -0.00324 -0.00324 2.07006 R18 2.08035 0.00009 0.00000 0.00491 0.00491 2.08526 R19 2.69138 -0.00018 0.00000 -0.00683 -0.00681 2.68457 R20 2.68939 -0.00002 0.00000 0.00106 0.00080 2.69019 R21 2.61282 -0.00018 0.00000 -0.00201 -0.00208 2.61074 R22 2.04219 0.00000 0.00000 0.00134 0.00134 2.04353 R23 2.62373 0.00029 0.00000 0.00627 0.00652 2.63025 R24 2.04278 -0.00003 0.00000 0.00001 0.00001 2.04279 R25 2.62710 0.00010 0.00000 -0.00408 -0.00424 2.62287 A1 1.96872 0.00004 0.00000 0.00035 0.00016 1.96888 A2 1.92346 0.00003 0.00000 -0.00030 -0.00024 1.92323 A3 1.88576 -0.00005 0.00000 0.00089 0.00095 1.88671 A4 1.93664 -0.00004 0.00000 0.00078 0.00087 1.93751 A5 1.90517 0.00000 0.00000 -0.00043 -0.00040 1.90478 A6 1.83871 0.00001 0.00000 -0.00143 -0.00146 1.83725 A7 2.10222 -0.00001 0.00000 0.00537 0.00518 2.10740 A8 2.02411 0.00000 0.00000 -0.00025 -0.00004 2.02407 A9 1.64356 -0.00009 0.00000 -0.00702 -0.00724 1.63632 A10 2.07673 0.00000 0.00000 0.00109 0.00096 2.07769 A11 1.71166 0.00009 0.00000 -0.01472 -0.01454 1.69712 A12 1.73167 0.00002 0.00000 0.00754 0.00760 1.73927 A13 2.06770 0.00005 0.00000 0.00297 0.00308 2.07077 A14 2.09708 -0.00004 0.00000 -0.00025 -0.00032 2.09676 A15 2.09099 -0.00001 0.00000 -0.00046 -0.00056 2.09043 A16 2.06969 -0.00004 0.00000 -0.00272 -0.00262 2.06707 A17 2.09035 0.00004 0.00000 0.00143 0.00136 2.09171 A18 2.09606 0.00000 0.00000 0.00227 0.00221 2.09827 A19 2.10598 -0.00006 0.00000 -0.00452 -0.00471 2.10127 A20 2.07722 0.00005 0.00000 0.00012 -0.00001 2.07721 A21 1.70275 0.00007 0.00000 0.00789 0.00807 1.71082 A22 2.02435 0.00000 0.00000 -0.00160 -0.00141 2.02295 A23 1.63592 -0.00004 0.00000 0.01161 0.01143 1.64735 A24 1.73777 -0.00002 0.00000 -0.00519 -0.00515 1.73261 A25 1.96899 -0.00002 0.00000 0.00027 0.00011 1.96911 A26 1.93720 0.00001 0.00000 -0.00071 -0.00063 1.93657 A27 1.90466 0.00000 0.00000 0.00107 0.00109 1.90575 A28 1.92346 0.00001 0.00000 -0.00045 -0.00039 1.92307 A29 1.88636 0.00001 0.00000 -0.00135 -0.00131 1.88505 A30 1.83769 0.00000 0.00000 0.00123 0.00121 1.83890 A31 1.92180 0.00004 0.00000 0.00051 0.00045 1.92225 A32 1.91433 0.00006 0.00000 0.00081 0.00179 1.91612 A33 1.91595 0.00012 0.00000 -0.00521 -0.00417 1.91178 A34 1.91568 -0.00002 0.00000 0.00214 0.00302 1.91870 A35 1.91591 -0.00004 0.00000 0.00176 0.00261 1.91852 A36 1.87971 -0.00017 0.00000 -0.00002 -0.00379 1.87592 A37 1.86368 0.00002 0.00000 0.01011 0.01001 1.87369 A38 1.54251 -0.00014 0.00000 0.01152 0.01143 1.55394 A39 1.80914 0.00025 0.00000 -0.00812 -0.00728 1.80185 A40 2.21982 0.00009 0.00000 -0.00516 -0.00492 2.21489 A41 1.90771 -0.00009 0.00000 -0.00331 -0.00448 1.90323 A42 2.01950 -0.00006 0.00000 0.00019 0.00077 2.02027 A43 1.87166 -0.00001 0.00000 -0.00960 -0.00960 1.86206 A44 1.55199 -0.00013 0.00000 -0.01070 -0.01077 1.54122 A45 1.80707 0.00021 0.00000 -0.00768 -0.00692 1.80016 A46 2.21467 0.00010 0.00000 0.00710 0.00732 2.22199 A47 1.90616 -0.00007 0.00000 0.00205 0.00059 1.90675 A48 2.01697 -0.00006 0.00000 0.00708 0.00765 2.02462 A49 1.86555 0.00015 0.00000 0.00199 -0.00236 1.86320 A50 1.86553 0.00018 0.00000 0.00172 -0.00357 1.86196 D1 0.56613 0.00004 0.00000 -0.02788 -0.02793 0.53820 D2 -2.99893 0.00001 0.00000 -0.01214 -0.01217 -3.01109 D3 -1.21230 -0.00002 0.00000 -0.00730 -0.00733 -1.21963 D4 2.74126 0.00004 0.00000 -0.02682 -0.02686 2.71440 D5 -0.82380 0.00001 0.00000 -0.01107 -0.01109 -0.83489 D6 0.96283 -0.00001 0.00000 -0.00624 -0.00626 0.95657 D7 -1.54144 0.00004 0.00000 -0.02818 -0.02818 -1.56963 D8 1.17669 0.00001 0.00000 -0.01243 -0.01242 1.16427 D9 2.96332 -0.00001 0.00000 -0.00759 -0.00759 2.95573 D10 -0.01391 0.00003 0.00000 0.03228 0.03228 0.01837 D11 2.15464 0.00002 0.00000 0.03136 0.03136 2.18600 D12 -2.11094 0.00003 0.00000 0.03308 0.03311 -2.07783 D13 -2.18182 -0.00001 0.00000 0.03181 0.03180 -2.15002 D14 -0.01327 -0.00002 0.00000 0.03088 0.03088 0.01761 D15 2.00434 -0.00001 0.00000 0.03260 0.03263 2.03697 D16 2.08254 -0.00001 0.00000 0.03334 0.03331 2.11585 D17 -2.03210 -0.00001 0.00000 0.03241 0.03239 -1.99971 D18 -0.01449 -0.00001 0.00000 0.03414 0.03414 0.01965 D19 -0.58944 -0.00005 0.00000 0.01218 0.01221 -0.57723 D20 2.80204 -0.00003 0.00000 0.00213 0.00222 2.80426 D21 2.98817 -0.00001 0.00000 -0.00376 -0.00384 2.98433 D22 0.09646 0.00000 0.00000 -0.01381 -0.01383 0.08263 D23 1.15070 -0.00010 0.00000 -0.00397 -0.00419 1.14651 D24 -1.74100 -0.00008 0.00000 -0.01402 -0.01419 -1.75519 D25 1.13539 0.00001 0.00000 -0.01444 -0.01418 1.12122 D26 -1.10773 -0.00004 0.00000 -0.01582 -0.01596 -1.12368 D27 -3.13345 0.00003 0.00000 -0.01962 -0.02052 3.12922 D28 -0.98639 0.00003 0.00000 -0.01592 -0.01563 -1.00202 D29 3.05368 -0.00003 0.00000 -0.01730 -0.01742 3.03626 D30 1.02796 0.00004 0.00000 -0.02110 -0.02198 1.00598 D31 -3.10273 -0.00001 0.00000 -0.01499 -0.01458 -3.11732 D32 0.93733 -0.00006 0.00000 -0.01637 -0.01637 0.92096 D33 -1.08839 0.00001 0.00000 -0.02017 -0.02093 -1.10932 D34 0.00014 0.00002 0.00000 -0.00368 -0.00370 -0.00356 D35 -2.89388 0.00001 0.00000 -0.00836 -0.00832 -2.90219 D36 2.89274 0.00000 0.00000 0.00636 0.00629 2.89903 D37 -0.00128 -0.00001 0.00000 0.00168 0.00167 0.00039 D38 0.58201 0.00002 0.00000 0.00970 0.00968 0.59170 D39 -2.98377 -0.00001 0.00000 -0.00667 -0.00662 -2.99039 D40 -1.14442 0.00003 0.00000 -0.00793 -0.00776 -1.15218 D41 -2.80799 0.00004 0.00000 0.01427 0.01419 -2.79379 D42 -0.09059 0.00001 0.00000 -0.00211 -0.00210 -0.09269 D43 1.74876 0.00005 0.00000 -0.00336 -0.00325 1.74552 D44 -0.54374 -0.00003 0.00000 -0.02556 -0.02551 -0.56925 D45 -2.71981 -0.00003 0.00000 -0.02449 -0.02446 -2.74428 D46 1.56377 -0.00003 0.00000 -0.02497 -0.02497 1.53880 D47 3.00981 -0.00002 0.00000 -0.01009 -0.01006 2.99976 D48 0.83374 -0.00002 0.00000 -0.00902 -0.00901 0.82474 D49 -1.16586 -0.00002 0.00000 -0.00950 -0.00951 -1.17537 D50 1.22020 0.00002 0.00000 -0.00993 -0.00987 1.21033 D51 -0.95587 0.00002 0.00000 -0.00886 -0.00883 -0.96469 D52 -2.95547 0.00002 0.00000 -0.00934 -0.00933 -2.96480 D53 0.99976 -0.00006 0.00000 -0.01309 -0.01337 0.98639 D54 -3.04004 -0.00002 0.00000 -0.01234 -0.01219 -3.05224 D55 -1.01396 -0.00009 0.00000 -0.00990 -0.00915 -1.02311 D56 -1.12284 -0.00001 0.00000 -0.01200 -0.01224 -1.13508 D57 1.12054 0.00004 0.00000 -0.01125 -0.01106 1.10949 D58 -3.13656 -0.00004 0.00000 -0.00881 -0.00801 3.13861 D59 3.11574 0.00001 0.00000 -0.01211 -0.01249 3.10325 D60 -0.92407 0.00005 0.00000 -0.01136 -0.01131 -0.93537 D61 1.10201 -0.00002 0.00000 -0.00892 -0.00827 1.09375 D62 -2.07557 -0.00015 0.00000 -0.14943 -0.14878 -2.22435 D63 2.09403 -0.00022 0.00000 -0.15193 -0.15242 1.94161 D64 0.00887 -0.00007 0.00000 -0.15525 -0.15503 -0.14616 D65 2.06934 0.00014 0.00000 0.16747 0.16690 2.23623 D66 -2.09908 0.00024 0.00000 0.16590 0.16645 -1.93262 D67 -0.01407 0.00010 0.00000 0.16946 0.16933 0.15526 D68 -0.00791 -0.00001 0.00000 0.01723 0.01720 0.00929 D69 1.77269 -0.00014 0.00000 -0.00171 -0.00179 1.77090 D70 -1.95524 -0.00022 0.00000 0.02994 0.02965 -1.92559 D71 -1.77160 0.00011 0.00000 -0.00422 -0.00412 -1.77572 D72 0.00900 -0.00002 0.00000 -0.02315 -0.02312 -0.01412 D73 2.56426 -0.00009 0.00000 0.00849 0.00833 2.57259 D74 1.93856 0.00025 0.00000 0.01132 0.01163 1.95020 D75 -2.56402 0.00012 0.00000 -0.00762 -0.00736 -2.57138 D76 -0.00876 0.00005 0.00000 0.02403 0.02408 0.01532 D77 1.98198 0.00013 0.00000 0.08859 0.08838 2.07036 D78 -0.00024 0.00002 0.00000 0.08242 0.08239 0.08215 D79 -2.64564 0.00008 0.00000 0.09775 0.09801 -2.54763 D80 -1.97556 -0.00015 0.00000 -0.10661 -0.10622 -2.08179 D81 0.01408 -0.00009 0.00000 -0.12044 -0.12023 -0.10615 D82 2.64296 -0.00009 0.00000 -0.09253 -0.09254 2.55042 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.356273 0.001800 NO RMS Displacement 0.049084 0.001200 NO Predicted change in Energy=-1.313557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102492 0.842752 -0.566702 2 6 0 1.081375 1.375342 0.416509 3 6 0 0.756136 0.660805 1.553962 4 6 0 0.774341 -0.749406 1.495521 5 6 0 1.113546 -1.354930 0.298387 6 6 0 2.131258 -0.713997 -0.623772 7 1 0 1.928055 1.270227 -1.563361 8 1 0 0.927763 2.453276 0.407449 9 1 0 0.282049 1.160238 2.395417 10 1 0 0.314254 -1.329922 2.291372 11 1 0 0.993844 -2.432703 0.199092 12 1 0 1.989142 -1.072079 -1.652285 13 6 0 -2.559915 -0.070161 0.191778 14 6 0 -0.695533 -0.667338 -0.931981 15 6 0 -0.732757 0.712496 -0.874240 16 1 0 -2.736343 -0.123051 1.271613 17 1 0 -0.342969 -1.273533 -1.755166 18 1 0 -0.406107 1.409130 -1.633554 19 1 0 -3.521029 -0.063957 -0.350324 20 8 0 -1.777298 -1.180999 -0.222587 21 8 0 -1.823418 1.109349 -0.113057 22 1 0 3.092633 1.210460 -0.263392 23 1 0 3.128197 -1.067865 -0.327570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514277 0.000000 3 C 2.518530 1.382079 0.000000 4 C 2.924332 2.402726 1.411539 0.000000 5 C 2.560508 2.733016 2.401541 1.383780 0.000000 6 C 1.558060 2.559253 2.919514 2.516720 1.515556 7 H 1.098404 2.155876 3.385630 3.842751 3.319786 8 H 2.218725 1.088861 2.134689 3.385943 3.814294 9 H 3.491269 2.145056 1.087308 2.167696 3.378608 10 H 4.010848 3.379651 2.168416 1.087225 2.147436 11 H 3.541772 3.815252 3.385554 2.135977 1.088937 12 H 2.204069 3.330739 3.847494 3.389475 2.156802 13 C 4.811106 3.924153 3.658695 3.643951 3.893111 14 C 3.200429 3.024627 3.170365 2.839019 2.293329 15 C 2.854852 2.323031 2.848795 3.166112 3.009674 16 H 5.265596 4.189434 3.590482 3.573144 4.157685 17 H 3.445488 3.709645 3.987483 3.477076 2.518957 18 H 2.784246 2.533081 3.474342 3.980433 3.698887 19 H 5.700257 4.882801 4.737693 4.725166 4.854557 20 O 4.389391 3.887845 3.600924 3.106289 2.942558 21 O 3.961015 2.964628 3.103908 3.576430 3.855868 22 H 1.098902 2.129463 3.010667 3.508466 3.288405 23 H 2.181677 3.272980 3.486422 2.994280 2.129095 6 7 8 9 10 6 C 0.000000 7 H 2.204827 0.000000 8 H 3.541670 2.506847 0.000000 9 H 4.005974 4.288747 2.457826 0.000000 10 H 3.489833 4.921798 4.270614 2.492541 0.000000 11 H 2.219182 4.206029 4.890866 4.270799 2.460814 12 H 1.098299 2.344789 4.218668 4.927606 4.292338 13 C 4.804867 5.001902 4.310237 3.800876 3.775730 14 C 2.843927 3.322049 3.763959 3.920112 3.442193 15 C 3.209392 2.804616 2.725870 3.452674 3.910089 16 H 5.256924 5.633375 4.561789 3.467053 3.435490 17 H 2.777577 3.415413 4.492301 4.851930 4.099951 18 H 3.459125 2.339344 2.652384 4.094888 4.840079 19 H 5.696111 5.739688 5.167440 4.847799 4.826036 20 O 3.956748 4.640670 4.574085 4.071393 3.273646 21 O 4.384619 4.025272 3.105812 3.275366 4.037445 22 H 2.181204 1.746349 2.584817 3.869260 4.549699 23 H 1.098565 2.904168 4.216704 4.525446 3.853026 11 12 13 14 15 11 H 0.000000 12 H 2.503900 0.000000 13 C 4.267418 5.009823 0.000000 14 C 2.692551 2.808938 2.257293 0.000000 15 C 3.745059 3.346460 2.255538 1.381543 0.000000 16 H 4.516535 5.637379 1.095430 3.052373 3.052405 17 H 2.636260 2.343055 3.186463 1.081392 2.207323 18 H 4.480863 3.448763 3.187323 2.210812 1.080998 19 H 5.128050 5.750947 1.103474 2.947172 2.941399 20 O 3.069821 4.030132 1.420615 1.391870 2.258548 21 O 4.536578 4.654403 1.423585 2.258180 1.387961 22 H 4.229829 2.890796 5.813645 4.280577 3.905728 23 H 2.587590 1.747094 5.798254 3.891869 4.286665 16 17 18 19 20 16 H 0.000000 17 H 4.026567 0.000000 18 H 4.027105 2.686160 0.000000 19 H 1.802749 3.679229 3.676874 0.000000 20 O 2.066799 2.101110 3.252654 2.074777 0.000000 21 O 2.066289 3.250597 2.100131 2.077216 2.293429 22 H 6.173448 4.494326 3.762711 6.735891 5.425585 23 H 6.151658 3.758899 4.509146 6.724623 4.907922 21 22 23 21 O 0.000000 22 H 4.919389 0.000000 23 H 5.413388 2.279506 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 2.088805 0.758468 -0.716439 2 6 0 1.119756 1.369187 0.274017 3 6 0 0.822619 0.725511 1.460412 4 6 0 0.805407 -0.685805 1.478711 5 6 0 1.083167 -1.363413 0.304597 6 6 0 2.078757 -0.799321 -0.689139 7 1 0 1.885561 1.135954 -1.727719 8 1 0 0.991258 2.448642 0.211701 9 1 0 0.393700 1.281507 2.290554 10 1 0 0.363333 -1.210651 2.322017 11 1 0 0.934396 -2.441556 0.269125 12 1 0 1.888109 -1.208536 -1.690367 13 6 0 -2.560474 0.007266 0.266739 14 6 0 -0.756059 -0.697060 -0.892307 15 6 0 -0.758587 0.684381 -0.908919 16 1 0 -2.695678 0.017151 1.353748 17 1 0 -0.450328 -1.355536 -1.693772 18 1 0 -0.445654 1.330519 -1.717087 19 1 0 -3.541667 0.008835 -0.238149 20 8 0 -1.820979 -1.143929 -0.115418 21 8 0 -1.808989 1.149423 -0.129928 22 1 0 3.098423 1.116540 -0.471407 23 1 0 3.077946 -1.162098 -0.411904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9422400 0.9964498 0.9271488 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 648.4948526837 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011255 -0.001121 0.004025 Ang= 1.38 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) = -500.490438852 A.U. after 12 cycles NFock= 12 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 -0.000008548 -0.000203538 -0.000149873 2 6 -0.000117959 0.000244294 -0.000171549 3 6 0.000125872 -0.000094324 0.000371485 4 6 0.000180839 -0.000193023 -0.000280135 5 6 0.000236033 0.000049926 0.000315924 6 6 -0.000493976 0.000053509 -0.000167532 7 1 -0.000027467 -0.000039112 -0.000008626 8 1 -0.000001956 0.000024161 0.000000807 9 1 -0.000201805 -0.000001340 -0.000104978 10 1 -0.000261289 0.000042766 -0.000131384 11 1 -0.000010394 0.000006759 0.000045823 12 1 0.000023913 0.000050268 -0.000016806 13 6 0.000116613 0.000679777 -0.000017180 14 6 -0.000764574 -0.000697741 -0.000847511 15 6 0.000575376 0.000690030 -0.000542389 16 1 0.000126685 -0.000032757 -0.000203880 17 1 0.000286384 -0.000006904 0.000137653 18 1 0.000389455 -0.000000525 0.000140593 19 1 0.000304447 0.000083535 -0.000255237 20 8 0.000636285 -0.000853862 0.000779788 21 8 -0.001056073 0.000225227 0.001024251 22 1 -0.000070574 -0.000007902 0.000014465 23 1 0.000012712 -0.000019223 0.000066291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056073 RMS 0.000358926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841415 RMS 0.000170811 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03901 -0.00019 0.00057 0.00310 0.00425 Eigenvalues --- 0.01337 0.01418 0.01499 0.01596 0.02258 Eigenvalues --- 0.02414 0.02518 0.02840 0.03198 0.03526 Eigenvalues --- 0.03607 0.04079 0.04361 0.04641 0.05094 Eigenvalues --- 0.05271 0.05485 0.07115 0.07266 0.07494 Eigenvalues --- 0.07615 0.07915 0.08523 0.09195 0.09453 Eigenvalues --- 0.09532 0.10036 0.10651 0.10962 0.11804 Eigenvalues --- 0.11879 0.12675 0.14572 0.18610 0.19013 Eigenvalues --- 0.23330 0.25496 0.25840 0.25976 0.28647 Eigenvalues --- 0.29539 0.29896 0.30419 0.31509 0.31909 Eigenvalues --- 0.32045 0.32729 0.33958 0.34984 0.35524 Eigenvalues --- 0.35900 0.36137 0.37361 0.38412 0.39452 Eigenvalues --- 0.41286 0.41597 0.43866 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56753 0.55527 0.17894 -0.17129 -0.15515 D82 R21 D38 D19 D71 1 0.14932 -0.12431 -0.11841 0.11769 0.11327 RFO step: Lambda0=2.615469868D-09 Lambda=-5.72772627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05849819 RMS(Int)= 0.02726371 Iteration 2 RMS(Cart)= 0.03674031 RMS(Int)= 0.00376732 Iteration 3 RMS(Cart)= 0.00188010 RMS(Int)= 0.00337206 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00337206 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00337206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86157 0.00006 0.00000 0.00359 0.00439 2.86596 R2 2.94431 -0.00001 0.00000 -0.00098 0.00096 2.94527 R3 2.07568 0.00000 0.00000 0.00018 0.00018 2.07587 R4 2.07662 -0.00006 0.00000 -0.00095 -0.00095 2.07567 R5 2.61175 0.00026 0.00000 0.00496 0.00460 2.61635 R6 2.05765 0.00002 0.00000 0.00072 0.00072 2.05837 R7 4.38989 -0.00043 0.00000 -0.07995 -0.08018 4.30971 R8 2.66742 0.00013 0.00000 -0.00227 -0.00303 2.66439 R9 2.05471 0.00001 0.00000 -0.00110 -0.00110 2.05362 R10 2.61497 -0.00025 0.00000 -0.00456 -0.00492 2.61005 R11 2.05456 -0.00001 0.00000 -0.00066 -0.00066 2.05390 R12 2.86399 -0.00016 0.00000 -0.00370 -0.00300 2.86099 R13 2.05779 -0.00001 0.00000 0.00007 0.00007 2.05786 R14 4.33376 -0.00026 0.00000 0.03594 0.03548 4.36924 R15 2.07548 0.00000 0.00000 0.00041 0.00041 2.07589 R16 2.07599 0.00004 0.00000 0.00088 0.00088 2.07686 R17 2.07006 -0.00022 0.00000 -0.00605 -0.00605 2.06402 R18 2.08526 -0.00014 0.00000 0.00818 0.00818 2.09344 R19 2.68457 0.00052 0.00000 0.00419 0.00288 2.68745 R20 2.69019 -0.00039 0.00000 -0.01430 -0.01420 2.67599 R21 2.61074 0.00076 0.00000 0.00598 0.00553 2.61627 R22 2.04353 -0.00001 0.00000 -0.00014 -0.00014 2.04340 R23 2.63025 -0.00010 0.00000 -0.00622 -0.00677 2.62349 R24 2.04279 0.00002 0.00000 0.00258 0.00258 2.04537 R25 2.62287 0.00084 0.00000 0.01660 0.01765 2.64051 A1 1.96888 0.00001 0.00000 -0.00013 -0.00034 1.96853 A2 1.92323 0.00000 0.00000 -0.00227 -0.00220 1.92103 A3 1.88671 -0.00002 0.00000 0.00009 0.00015 1.88686 A4 1.93751 0.00001 0.00000 -0.00149 -0.00130 1.93621 A5 1.90478 -0.00003 0.00000 0.00237 0.00231 1.90708 A6 1.83725 0.00002 0.00000 0.00166 0.00163 1.83888 A7 2.10740 -0.00006 0.00000 -0.00125 -0.00171 2.10569 A8 2.02407 0.00008 0.00000 -0.00413 -0.00335 2.02072 A9 1.63632 -0.00007 0.00000 0.01366 0.01267 1.64900 A10 2.07769 0.00002 0.00000 -0.00469 -0.00532 2.07237 A11 1.69712 -0.00001 0.00000 0.00180 0.00250 1.69962 A12 1.73927 -0.00002 0.00000 0.00965 0.00988 1.74915 A13 2.07077 -0.00007 0.00000 -0.00442 -0.00393 2.06684 A14 2.09676 -0.00002 0.00000 0.00011 -0.00016 2.09659 A15 2.09043 0.00007 0.00000 0.00137 0.00100 2.09143 A16 2.06707 0.00011 0.00000 0.00407 0.00461 2.07169 A17 2.09171 -0.00004 0.00000 -0.00203 -0.00239 2.08933 A18 2.09827 -0.00007 0.00000 -0.00233 -0.00259 2.09569 A19 2.10127 0.00006 0.00000 0.01089 0.01037 2.11164 A20 2.07721 -0.00004 0.00000 -0.00103 -0.00183 2.07538 A21 1.71082 -0.00001 0.00000 -0.02646 -0.02575 1.68507 A22 2.02295 0.00003 0.00000 0.00263 0.00351 2.02645 A23 1.64735 -0.00010 0.00000 -0.00283 -0.00383 1.64352 A24 1.73261 -0.00002 0.00000 0.00098 0.00125 1.73386 A25 1.96911 0.00009 0.00000 -0.00039 -0.00072 1.96839 A26 1.93657 -0.00002 0.00000 0.00051 0.00074 1.93731 A27 1.90575 -0.00006 0.00000 -0.00110 -0.00112 1.90463 A28 1.92307 0.00003 0.00000 0.00050 0.00059 1.92365 A29 1.88505 -0.00008 0.00000 0.00204 0.00215 1.88720 A30 1.83890 0.00003 0.00000 -0.00162 -0.00168 1.83722 A31 1.92225 0.00024 0.00000 0.00581 0.00553 1.92778 A32 1.91612 -0.00026 0.00000 -0.01275 -0.00753 1.90859 A33 1.91178 -0.00024 0.00000 0.00189 0.00700 1.91878 A34 1.91870 -0.00020 0.00000 0.00655 0.01057 1.92928 A35 1.91852 -0.00025 0.00000 0.00643 0.01043 1.92894 A36 1.87592 0.00070 0.00000 -0.00830 -0.02700 1.84891 A37 1.87369 -0.00007 0.00000 -0.01435 -0.01392 1.85977 A38 1.55394 -0.00002 0.00000 -0.02311 -0.02314 1.53079 A39 1.80185 -0.00030 0.00000 -0.04065 -0.03710 1.76475 A40 2.21489 0.00002 0.00000 0.01513 0.01556 2.23045 A41 1.90323 0.00013 0.00000 0.00122 -0.00607 1.89717 A42 2.02027 0.00006 0.00000 0.02790 0.03017 2.05044 A43 1.86206 -0.00001 0.00000 0.01547 0.01542 1.87748 A44 1.54122 -0.00005 0.00000 0.01723 0.01688 1.55810 A45 1.80016 -0.00010 0.00000 -0.01948 -0.01520 1.78496 A46 2.22199 -0.00001 0.00000 -0.00779 -0.00678 2.21522 A47 1.90675 -0.00004 0.00000 -0.01322 -0.01879 1.88795 A48 2.02462 0.00013 0.00000 0.01313 0.01600 2.04062 A49 1.86320 -0.00038 0.00000 -0.02331 -0.04735 1.81585 A50 1.86196 -0.00044 0.00000 -0.01898 -0.03971 1.82225 D1 0.53820 -0.00013 0.00000 0.01460 0.01444 0.55264 D2 -3.01109 -0.00001 0.00000 -0.01288 -0.01306 -3.02415 D3 -1.21963 -0.00006 0.00000 0.00428 0.00398 -1.21565 D4 2.71440 -0.00009 0.00000 0.01082 0.01080 2.72521 D5 -0.83489 0.00002 0.00000 -0.01667 -0.01670 -0.85158 D6 0.95657 -0.00003 0.00000 0.00049 0.00034 0.95691 D7 -1.56963 -0.00008 0.00000 0.01164 0.01166 -1.55797 D8 1.16427 0.00003 0.00000 -0.01584 -0.01584 1.14843 D9 2.95573 -0.00002 0.00000 0.00131 0.00120 2.95693 D10 0.01837 -0.00004 0.00000 -0.02251 -0.02249 -0.00412 D11 2.18600 0.00005 0.00000 -0.02176 -0.02168 2.16431 D12 -2.07783 0.00004 0.00000 -0.02408 -0.02396 -2.10179 D13 -2.15002 -0.00006 0.00000 -0.01827 -0.01833 -2.16835 D14 0.01761 0.00003 0.00000 -0.01752 -0.01753 0.00008 D15 2.03697 0.00002 0.00000 -0.01984 -0.01980 2.01716 D16 2.11585 -0.00008 0.00000 -0.02084 -0.02093 2.09492 D17 -1.99971 0.00001 0.00000 -0.02009 -0.02013 -2.01984 D18 0.01965 0.00000 0.00000 -0.02241 -0.02241 -0.00276 D19 -0.57723 0.00013 0.00000 -0.01079 -0.01082 -0.58805 D20 2.80426 0.00020 0.00000 0.00281 0.00308 2.80734 D21 2.98433 0.00000 0.00000 0.01736 0.01699 3.00132 D22 0.08263 0.00008 0.00000 0.03096 0.03089 0.11352 D23 1.14651 0.00003 0.00000 0.00622 0.00536 1.15187 D24 -1.75519 0.00010 0.00000 0.01983 0.01926 -1.73593 D25 1.12122 -0.00005 0.00000 0.00742 0.00809 1.12931 D26 -1.12368 -0.00003 0.00000 0.00638 0.00556 -1.11812 D27 3.12922 -0.00014 0.00000 -0.00978 -0.01361 3.11561 D28 -1.00202 0.00003 0.00000 0.00582 0.00695 -0.99507 D29 3.03626 0.00005 0.00000 0.00478 0.00442 3.04069 D30 1.00598 -0.00006 0.00000 -0.01137 -0.01475 0.99123 D31 -3.11732 0.00001 0.00000 0.00779 0.00928 -3.10803 D32 0.92096 0.00004 0.00000 0.00676 0.00676 0.92773 D33 -1.10932 -0.00008 0.00000 -0.00940 -0.01241 -1.12173 D34 -0.00356 0.00004 0.00000 0.01786 0.01784 0.01429 D35 -2.90219 0.00010 0.00000 0.01953 0.01983 -2.88236 D36 2.89903 -0.00004 0.00000 0.00413 0.00382 2.90285 D37 0.00039 0.00001 0.00000 0.00580 0.00581 0.00621 D38 0.59170 -0.00017 0.00000 -0.02596 -0.02602 0.56568 D39 -2.99039 -0.00003 0.00000 0.00651 0.00687 -2.98352 D40 -1.15218 -0.00006 0.00000 -0.00888 -0.00780 -1.15998 D41 -2.79379 -0.00022 0.00000 -0.02759 -0.02798 -2.82177 D42 -0.09269 -0.00008 0.00000 0.00488 0.00491 -0.08779 D43 1.74552 -0.00011 0.00000 -0.01051 -0.00976 1.73575 D44 -0.56925 0.00014 0.00000 0.02891 0.02916 -0.54009 D45 -2.74428 0.00008 0.00000 0.02814 0.02828 -2.71600 D46 1.53880 0.00007 0.00000 0.02869 0.02877 1.56757 D47 2.99976 0.00002 0.00000 -0.00163 -0.00149 2.99827 D48 0.82474 -0.00004 0.00000 -0.00239 -0.00238 0.82236 D49 -1.17537 -0.00004 0.00000 -0.00185 -0.00189 -1.17726 D50 1.21033 0.00008 0.00000 -0.00177 -0.00157 1.20876 D51 -0.96469 0.00002 0.00000 -0.00253 -0.00246 -0.96715 D52 -2.96480 0.00002 0.00000 -0.00199 -0.00196 -2.96677 D53 0.98639 0.00002 0.00000 0.01718 0.01608 1.00246 D54 -3.05224 0.00002 0.00000 0.02120 0.02125 -3.03099 D55 -1.02311 0.00005 0.00000 0.04017 0.04407 -0.97904 D56 -1.13508 -0.00002 0.00000 0.01129 0.01053 -1.12455 D57 1.10949 -0.00002 0.00000 0.01531 0.01570 1.12519 D58 3.13861 0.00001 0.00000 0.03427 0.03852 -3.10605 D59 3.10325 -0.00003 0.00000 0.00905 0.00757 3.11082 D60 -0.93537 -0.00003 0.00000 0.01306 0.01274 -0.92263 D61 1.09375 0.00000 0.00000 0.03203 0.03556 1.12931 D62 -2.22435 -0.00024 0.00000 -0.35369 -0.35056 -2.57491 D63 1.94161 -0.00025 0.00000 -0.35691 -0.35935 1.58226 D64 -0.14616 -0.00025 0.00000 -0.36344 -0.36168 -0.50783 D65 2.23623 0.00010 0.00000 0.31755 0.31426 2.55050 D66 -1.93262 0.00009 0.00000 0.33002 0.33250 -1.60012 D67 0.15526 0.00013 0.00000 0.33663 0.33493 0.49019 D68 0.00929 0.00002 0.00000 -0.01275 -0.01274 -0.00345 D69 1.77090 -0.00006 0.00000 0.01965 0.01960 1.79050 D70 -1.92559 0.00016 0.00000 0.00815 0.00593 -1.91966 D71 -1.77572 0.00010 0.00000 0.02292 0.02275 -1.75297 D72 -0.01412 0.00002 0.00000 0.05533 0.05510 0.04098 D73 2.57259 0.00024 0.00000 0.04383 0.04143 2.61401 D74 1.95020 -0.00031 0.00000 -0.06628 -0.06460 1.88560 D75 -2.57138 -0.00038 0.00000 -0.03388 -0.03225 -2.60364 D76 0.01532 -0.00017 0.00000 -0.04538 -0.04593 -0.03060 D77 2.07036 0.00002 0.00000 0.21827 0.21473 2.28509 D78 0.08215 0.00020 0.00000 0.25365 0.24981 0.33197 D79 -2.54763 -0.00014 0.00000 0.17906 0.17659 -2.37103 D80 -2.08179 0.00012 0.00000 -0.18494 -0.18237 -2.26416 D81 -0.10615 0.00005 0.00000 -0.18209 -0.17943 -0.28558 D82 2.55042 0.00019 0.00000 -0.19837 -0.19820 2.35222 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.618005 0.001800 NO RMS Displacement 0.091981 0.001200 NO Predicted change in Energy=-5.680001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092601 0.843550 -0.593216 2 6 0 1.089002 1.368050 0.415632 3 6 0 0.806709 0.653372 1.567335 4 6 0 0.834246 -0.754997 1.506847 5 6 0 1.157636 -1.361203 0.308689 6 6 0 2.128490 -0.713358 -0.655596 7 1 0 1.889549 1.271529 -1.584330 8 1 0 0.940906 2.447171 0.419391 9 1 0 0.345986 1.149015 2.417658 10 1 0 0.388859 -1.337424 2.309165 11 1 0 1.036172 -2.439273 0.214480 12 1 0 1.943702 -1.070748 -1.677781 13 6 0 -2.605087 -0.053342 0.133064 14 6 0 -0.718648 -0.669245 -0.851730 15 6 0 -0.733406 0.713739 -0.789293 16 1 0 -3.063377 -0.105150 1.123141 17 1 0 -0.388062 -1.292098 -1.671499 18 1 0 -0.445802 1.403086 -1.572614 19 1 0 -3.384350 -0.045203 -0.654279 20 8 0 -1.731805 -1.162246 -0.040675 21 8 0 -1.790945 1.101357 0.037633 22 1 0 3.086325 1.218056 -0.312614 23 1 0 3.141015 -1.060504 -0.406300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516603 0.000000 3 C 2.521441 1.384512 0.000000 4 C 2.923880 2.400620 1.409936 0.000000 5 C 2.559009 2.732209 2.401219 1.381177 0.000000 6 C 1.558570 2.561312 2.925146 2.520508 1.513970 7 H 1.098501 2.156395 3.389344 3.843937 3.324229 8 H 2.218868 1.089243 2.133893 3.383463 3.816142 9 H 3.494186 2.146662 1.086728 2.166388 3.377531 10 H 4.010387 3.375686 2.165221 1.086878 2.143242 11 H 3.541940 3.812999 3.383389 2.132551 1.088974 12 H 2.205219 3.325752 3.846573 3.387101 2.155998 13 C 4.837372 3.968185 3.767882 3.769432 3.987409 14 C 3.202889 3.004059 3.150858 2.825194 2.312103 15 C 2.835774 2.280600 2.815901 3.144357 3.014463 16 H 5.516342 4.462414 3.968657 3.970012 4.478610 17 H 3.446357 3.689745 3.962623 3.447376 2.512987 18 H 2.777731 2.511966 3.462678 3.972270 3.708316 19 H 5.548928 4.811743 4.794638 4.792789 4.825847 20 O 4.353688 3.816748 3.510872 3.024119 2.917277 21 O 3.942887 2.916865 3.047702 3.535006 3.851207 22 H 1.098399 2.131230 3.008276 3.503604 3.280005 23 H 2.181635 3.283931 3.504510 3.012416 2.129653 6 7 8 9 10 6 C 0.000000 7 H 2.204408 0.000000 8 H 3.543289 2.509374 0.000000 9 H 4.011314 4.291096 2.456056 0.000000 10 H 3.493649 4.921180 4.266048 2.489174 0.000000 11 H 2.220129 4.211178 4.891666 4.266868 2.453729 12 H 1.098516 2.344766 4.216573 4.924700 4.287703 13 C 4.844002 4.990639 4.348404 3.920952 3.917652 14 C 2.854226 3.332566 3.752588 3.889526 3.415303 15 C 3.200770 2.796982 2.696113 3.411611 3.881648 16 H 5.521712 5.810088 4.800406 3.856483 3.852672 17 H 2.774893 3.430349 4.485545 4.818616 4.056026 18 H 3.456477 2.339083 2.642188 4.075997 4.824445 19 H 5.553182 5.514779 5.106128 4.977786 4.968796 20 O 3.934654 4.628211 4.514747 3.962643 3.170118 21 O 4.374440 4.025638 3.069196 3.198947 3.982343 22 H 2.182989 1.747111 2.578639 3.868929 4.547585 23 H 1.099030 2.896947 4.222088 4.546306 3.876183 11 12 13 14 15 11 H 0.000000 12 H 2.505419 0.000000 13 C 4.354087 5.000576 0.000000 14 C 2.710941 2.816322 2.215358 0.000000 15 C 3.752393 3.337771 2.223138 1.384471 0.000000 16 H 4.804175 5.817937 1.092230 3.117062 3.123579 17 H 2.627047 2.342256 3.115472 1.081320 2.218318 18 H 4.489285 3.441024 3.113363 2.211035 1.082362 19 H 5.101699 5.521544 1.107802 2.744883 2.760747 20 O 3.059020 4.024654 1.422138 1.388290 2.253120 21 O 4.534306 4.648470 1.416073 2.252958 1.397298 22 H 4.225755 2.899636 5.848697 4.281398 3.882255 23 H 2.591666 1.746518 5.858581 3.904931 4.278523 16 17 18 19 20 16 H 0.000000 17 H 4.046748 0.000000 18 H 4.048898 2.697616 0.000000 19 H 1.807163 3.401062 3.402345 0.000000 20 O 2.060341 2.117095 3.252933 2.086912 0.000000 21 O 2.062298 3.258503 2.119751 2.081414 2.265729 22 H 6.452217 4.496533 3.754698 6.601681 5.380907 23 H 6.461143 3.756161 4.504977 6.608533 4.887576 21 22 23 21 O 0.000000 22 H 4.891222 0.000000 23 H 5.403234 2.281140 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 2.071556 0.794582 -0.717504 2 6 0 1.096192 1.363790 0.294796 3 6 0 0.826600 0.687703 1.472547 4 6 0 0.832257 -0.722093 1.453420 5 6 0 1.122627 -1.368156 0.267698 6 6 0 2.083346 -0.763853 -0.734272 7 1 0 1.854969 1.196259 -1.716729 8 1 0 0.964046 2.444689 0.269382 9 1 0 0.390341 1.215123 2.316634 10 1 0 0.394554 -1.273796 2.281275 11 1 0 0.983499 -2.446554 0.207975 12 1 0 1.872875 -1.148307 -1.741562 13 6 0 -2.623272 -0.008783 0.127102 14 6 0 -0.766198 -0.682104 -0.875757 15 6 0 -0.759415 0.702183 -0.854176 16 1 0 -3.062326 -0.024437 1.127079 17 1 0 -0.461291 -1.333781 -1.682975 18 1 0 -0.477497 1.363714 -1.663131 19 1 0 -3.417965 -0.011930 -0.644701 20 8 0 -1.770009 -1.135512 -0.030692 21 8 0 -1.794358 1.130054 -0.018556 22 1 0 3.076094 1.161980 -0.467700 23 1 0 3.095466 -1.118918 -0.494673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696113 0.9980445 0.9256944 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 649.7885110051 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012050 -0.000043 -0.004294 Ang= -1.47 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) = -500.489844615 A.U. after 14 cycles NFock= 14 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 -0.000915933 -0.000282042 0.000120658 2 6 0.000592778 -0.000298138 0.000676563 3 6 0.000129978 0.000882710 -0.000877891 4 6 0.000463614 -0.000342958 0.000815317 5 6 -0.000601101 -0.000608733 -0.000721256 6 6 0.000412881 0.000556799 0.000187282 7 1 0.000054698 -0.000061418 0.000116816 8 1 -0.000440001 -0.000156161 -0.000453893 9 1 -0.000103986 0.000003808 0.000000310 10 1 0.000107382 -0.000056184 0.000049558 11 1 0.000325989 0.000010402 -0.000078450 12 1 -0.000119486 0.000088926 0.000197659 13 6 0.001138807 -0.001818103 0.003853299 14 6 0.006039887 0.000009756 -0.000112626 15 6 0.000262760 0.000552460 -0.001234931 16 1 0.000811160 0.000395012 0.000543181 17 1 -0.000296789 0.000029031 -0.000289521 18 1 -0.000011136 0.000159698 0.000243668 19 1 0.002319920 -0.000233652 0.000048096 20 8 -0.007771019 -0.001457076 -0.001787141 21 8 -0.002257104 0.002670353 -0.001507099 22 1 0.000000115 0.000003161 0.000186664 23 1 -0.000143413 -0.000047650 0.000023738 ------------------------------------------------------------------- Cartesian Forces: Max 0.007771019 RMS 0.001482838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004360906 RMS 0.000633717 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 --- -0.03900 0.00056 0.00270 0.00329 0.00445 Eigenvalues --- 0.01338 0.01418 0.01500 0.01596 0.02263 Eigenvalues --- 0.02413 0.02518 0.02844 0.03201 0.03536 Eigenvalues --- 0.03610 0.04080 0.04361 0.04643 0.05097 Eigenvalues --- 0.05274 0.05489 0.07117 0.07266 0.07494 Eigenvalues --- 0.07614 0.07919 0.08524 0.09195 0.09355 Eigenvalues --- 0.09537 0.10002 0.10652 0.10953 0.11800 Eigenvalues --- 0.11874 0.12565 0.14565 0.18542 0.18991 Eigenvalues --- 0.22655 0.25218 0.25513 0.25867 0.28351 Eigenvalues --- 0.28653 0.29881 0.30414 0.31506 0.31780 Eigenvalues --- 0.31913 0.32738 0.33971 0.34981 0.35519 Eigenvalues --- 0.35899 0.36136 0.36938 0.38363 0.39427 Eigenvalues --- 0.41276 0.41389 0.43866 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 -0.56913 -0.55392 -0.17960 0.17086 0.15705 D82 R21 D38 D19 D71 1 -0.15296 0.12361 0.11853 -0.11775 -0.11460 RFO step: Lambda0=6.426474206D-06 Lambda=-1.79248462D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05096228 RMS(Int)= 0.00319568 Iteration 2 RMS(Cart)= 0.00389960 RMS(Int)= 0.00108963 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00108962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86596 -0.00066 0.00000 -0.00392 -0.00364 2.86232 R2 2.94527 -0.00021 0.00000 -0.00283 -0.00218 2.94309 R3 2.07587 -0.00014 0.00000 -0.00039 -0.00039 2.07547 R4 2.07567 0.00005 0.00000 0.00058 0.00058 2.07625 R5 2.61635 -0.00057 0.00000 -0.00290 -0.00305 2.61329 R6 2.05837 -0.00010 0.00000 -0.00060 -0.00060 2.05777 R7 4.30971 -0.00037 0.00000 0.03905 0.03899 4.34870 R8 2.66439 0.00085 0.00000 0.00365 0.00335 2.66775 R9 2.05362 0.00005 0.00000 0.00063 0.00063 2.05424 R10 2.61005 0.00063 0.00000 0.00280 0.00267 2.61272 R11 2.05390 0.00002 0.00000 0.00034 0.00034 2.05425 R12 2.86099 -0.00015 0.00000 0.00071 0.00094 2.86193 R13 2.05786 -0.00004 0.00000 -0.00015 -0.00015 2.05771 R14 4.36924 0.00008 0.00000 -0.01364 -0.01378 4.35546 R15 2.07589 -0.00019 0.00000 -0.00044 -0.00044 2.07545 R16 2.07686 -0.00011 0.00000 -0.00052 -0.00052 2.07634 R17 2.06402 0.00013 0.00000 0.00279 0.00279 2.06681 R18 2.09344 -0.00167 0.00000 -0.00692 -0.00692 2.08652 R19 2.68745 -0.00155 0.00000 -0.00355 -0.00393 2.68352 R20 2.67599 0.00074 0.00000 0.00947 0.00957 2.68556 R21 2.61627 0.00118 0.00000 -0.00119 -0.00136 2.61492 R22 2.04340 0.00011 0.00000 -0.00001 -0.00001 2.04339 R23 2.62349 0.00436 0.00000 0.01121 0.01099 2.63448 R24 2.04537 -0.00008 0.00000 -0.00159 -0.00159 2.04378 R25 2.64051 0.00135 0.00000 -0.00625 -0.00591 2.63460 A1 1.96853 0.00041 0.00000 0.00099 0.00093 1.96947 A2 1.92103 -0.00009 0.00000 0.00176 0.00177 1.92280 A3 1.88686 -0.00022 0.00000 -0.00135 -0.00133 1.88553 A4 1.93621 -0.00016 0.00000 0.00014 0.00020 1.93641 A5 1.90708 -0.00007 0.00000 -0.00126 -0.00130 1.90579 A6 1.83888 0.00010 0.00000 -0.00046 -0.00046 1.83842 A7 2.10569 -0.00020 0.00000 0.00023 0.00010 2.10579 A8 2.02072 0.00009 0.00000 0.00189 0.00213 2.02285 A9 1.64900 -0.00010 0.00000 -0.00479 -0.00514 1.64386 A10 2.07237 0.00016 0.00000 0.00452 0.00428 2.07665 A11 1.69962 0.00029 0.00000 -0.00101 -0.00075 1.69887 A12 1.74915 -0.00033 0.00000 -0.00984 -0.00976 1.73939 A13 2.06684 0.00022 0.00000 0.00207 0.00224 2.06908 A14 2.09659 -0.00009 0.00000 -0.00004 -0.00012 2.09648 A15 2.09143 -0.00012 0.00000 -0.00130 -0.00141 2.09002 A16 2.07169 -0.00023 0.00000 -0.00264 -0.00246 2.06923 A17 2.08933 0.00014 0.00000 0.00099 0.00087 2.09020 A18 2.09569 0.00007 0.00000 0.00101 0.00092 2.09661 A19 2.11164 -0.00041 0.00000 -0.00496 -0.00508 2.10656 A20 2.07538 0.00020 0.00000 0.00281 0.00253 2.07791 A21 1.68507 0.00014 0.00000 0.01184 0.01207 1.69714 A22 2.02645 0.00014 0.00000 -0.00301 -0.00270 2.02376 A23 1.64352 -0.00016 0.00000 -0.00046 -0.00081 1.64271 A24 1.73386 0.00017 0.00000 0.00118 0.00126 1.73512 A25 1.96839 0.00011 0.00000 0.00138 0.00127 1.96965 A26 1.93731 -0.00007 0.00000 -0.00078 -0.00071 1.93660 A27 1.90463 0.00008 0.00000 0.00093 0.00092 1.90555 A28 1.92365 -0.00007 0.00000 -0.00098 -0.00094 1.92271 A29 1.88720 -0.00010 0.00000 -0.00150 -0.00147 1.88573 A30 1.83722 0.00006 0.00000 0.00093 0.00091 1.83813 A31 1.92778 0.00131 0.00000 0.00454 0.00440 1.93218 A32 1.90859 0.00019 0.00000 0.00524 0.00672 1.91531 A33 1.91878 -0.00017 0.00000 -0.00653 -0.00516 1.91362 A34 1.92928 -0.00179 0.00000 -0.01639 -0.01492 1.91436 A35 1.92894 -0.00158 0.00000 -0.01518 -0.01374 1.91521 A36 1.84891 0.00206 0.00000 0.02921 0.02329 1.87221 A37 1.85977 0.00005 0.00000 0.00768 0.00785 1.86763 A38 1.53079 0.00033 0.00000 0.01314 0.01307 1.54387 A39 1.76475 0.00080 0.00000 0.01987 0.02087 1.78562 A40 2.23045 -0.00025 0.00000 -0.00795 -0.00777 2.22268 A41 1.89717 -0.00046 0.00000 0.00613 0.00377 1.90094 A42 2.05044 0.00019 0.00000 -0.01853 -0.01767 2.03277 A43 1.87748 -0.00011 0.00000 -0.00866 -0.00868 1.86880 A44 1.55810 0.00014 0.00000 -0.00887 -0.00904 1.54906 A45 1.78496 -0.00019 0.00000 0.00031 0.00176 1.78672 A46 2.21522 -0.00013 0.00000 0.00379 0.00417 2.21939 A47 1.88795 0.00035 0.00000 0.01503 0.01317 1.90112 A48 2.04062 -0.00017 0.00000 -0.00976 -0.00892 2.03170 A49 1.81585 -0.00042 0.00000 0.03925 0.03129 1.84714 A50 1.82225 -0.00036 0.00000 0.03097 0.02424 1.84649 D1 0.55264 0.00005 0.00000 -0.00332 -0.00337 0.54927 D2 -3.02415 0.00022 0.00000 0.01399 0.01392 -3.01023 D3 -1.21565 -0.00019 0.00000 0.00079 0.00067 -1.21498 D4 2.72521 0.00008 0.00000 -0.00107 -0.00107 2.72414 D5 -0.85158 0.00025 0.00000 0.01623 0.01622 -0.83536 D6 0.95691 -0.00016 0.00000 0.00304 0.00298 0.95989 D7 -1.55797 0.00003 0.00000 -0.00143 -0.00142 -1.55939 D8 1.14843 0.00020 0.00000 0.01587 0.01587 1.16430 D9 2.95693 -0.00021 0.00000 0.00268 0.00262 2.95955 D10 -0.00412 0.00006 0.00000 0.00479 0.00479 0.00067 D11 2.16431 -0.00002 0.00000 0.00393 0.00395 2.16827 D12 -2.10179 0.00006 0.00000 0.00516 0.00519 -2.09660 D13 -2.16835 -0.00001 0.00000 0.00164 0.00161 -2.16674 D14 0.00008 -0.00009 0.00000 0.00078 0.00077 0.00085 D15 2.01716 -0.00001 0.00000 0.00200 0.00201 2.01918 D16 2.09492 0.00000 0.00000 0.00286 0.00282 2.09774 D17 -2.01984 -0.00008 0.00000 0.00200 0.00199 -2.01785 D18 -0.00276 0.00000 0.00000 0.00323 0.00323 0.00047 D19 -0.58805 0.00010 0.00000 0.00633 0.00632 -0.58173 D20 2.80734 0.00005 0.00000 0.00329 0.00338 2.81072 D21 3.00132 -0.00006 0.00000 -0.01080 -0.01093 2.99039 D22 0.11352 -0.00010 0.00000 -0.01384 -0.01387 0.09965 D23 1.15187 0.00011 0.00000 0.00007 -0.00021 1.15166 D24 -1.73593 0.00007 0.00000 -0.00297 -0.00315 -1.73908 D25 1.12931 -0.00017 0.00000 -0.00391 -0.00370 1.12560 D26 -1.11812 -0.00006 0.00000 -0.00241 -0.00270 -1.12082 D27 3.11561 0.00010 0.00000 0.00971 0.00845 3.12406 D28 -0.99507 0.00000 0.00000 -0.00302 -0.00266 -0.99773 D29 3.04069 0.00011 0.00000 -0.00152 -0.00166 3.03903 D30 0.99123 0.00027 0.00000 0.01060 0.00949 1.00072 D31 -3.10803 -0.00017 0.00000 -0.00491 -0.00443 -3.11246 D32 0.92773 -0.00006 0.00000 -0.00341 -0.00342 0.92430 D33 -1.12173 0.00010 0.00000 0.00871 0.00772 -1.11401 D34 0.01429 -0.00016 0.00000 -0.01097 -0.01098 0.00331 D35 -2.88236 -0.00006 0.00000 -0.00821 -0.00811 -2.89047 D36 2.90285 -0.00011 0.00000 -0.00775 -0.00786 2.89500 D37 0.00621 -0.00001 0.00000 -0.00499 -0.00498 0.00122 D38 0.56568 0.00012 0.00000 0.01155 0.01155 0.57722 D39 -2.98352 -0.00002 0.00000 -0.00349 -0.00338 -2.98690 D40 -1.15998 0.00031 0.00000 0.00573 0.00608 -1.15390 D41 -2.82177 0.00002 0.00000 0.00877 0.00865 -2.81312 D42 -0.08779 -0.00011 0.00000 -0.00627 -0.00627 -0.09406 D43 1.73575 0.00022 0.00000 0.00295 0.00319 1.73894 D44 -0.54009 -0.00010 0.00000 -0.00895 -0.00888 -0.54896 D45 -2.71600 -0.00003 0.00000 -0.00819 -0.00816 -2.72416 D46 1.56757 -0.00001 0.00000 -0.00794 -0.00793 1.55964 D47 2.99827 0.00001 0.00000 0.00438 0.00442 3.00269 D48 0.82236 0.00009 0.00000 0.00513 0.00514 0.82749 D49 -1.17726 0.00011 0.00000 0.00538 0.00537 -1.17189 D50 1.20876 -0.00012 0.00000 0.00384 0.00392 1.21268 D51 -0.96715 -0.00004 0.00000 0.00460 0.00463 -0.96252 D52 -2.96677 -0.00002 0.00000 0.00485 0.00486 -2.96190 D53 1.00246 -0.00015 0.00000 -0.00674 -0.00711 0.99535 D54 -3.03099 -0.00029 0.00000 -0.00912 -0.00910 -3.04009 D55 -0.97904 0.00001 0.00000 -0.02426 -0.02293 -1.00197 D56 -1.12455 0.00027 0.00000 -0.00346 -0.00371 -1.12825 D57 1.12519 0.00013 0.00000 -0.00585 -0.00569 1.11949 D58 -3.10605 0.00043 0.00000 -0.02098 -0.01953 -3.12558 D59 3.11082 0.00014 0.00000 -0.00047 -0.00097 3.10985 D60 -0.92263 0.00000 0.00000 -0.00285 -0.00295 -0.92559 D61 1.12931 0.00030 0.00000 -0.01799 -0.01678 1.11253 D62 -2.57491 0.00084 0.00000 0.18859 0.18940 -2.38551 D63 1.58226 0.00023 0.00000 0.19006 0.18917 1.77143 D64 -0.50783 0.00188 0.00000 0.19978 0.20011 -0.30772 D65 2.55050 0.00006 0.00000 -0.16322 -0.16418 2.38631 D66 -1.60012 0.00054 0.00000 -0.17198 -0.17105 -1.77117 D67 0.49019 -0.00124 0.00000 -0.18249 -0.18275 0.30744 D68 -0.00345 -0.00004 0.00000 0.00501 0.00501 0.00155 D69 1.79050 0.00000 0.00000 -0.01234 -0.01242 1.77808 D70 -1.91966 0.00007 0.00000 0.00183 0.00109 -1.91856 D71 -1.75297 -0.00041 0.00000 -0.01556 -0.01560 -1.76857 D72 0.04098 -0.00037 0.00000 -0.03291 -0.03302 0.00796 D73 2.61401 -0.00030 0.00000 -0.01873 -0.01951 2.59450 D74 1.88560 0.00070 0.00000 0.03371 0.03417 1.91976 D75 -2.60364 0.00074 0.00000 0.01636 0.01674 -2.58689 D76 -0.03060 0.00080 0.00000 0.03053 0.03025 -0.00035 D77 2.28509 -0.00161 0.00000 -0.12012 -0.12103 2.16406 D78 0.33197 -0.00185 0.00000 -0.13961 -0.14067 0.19129 D79 -2.37103 -0.00076 0.00000 -0.09863 -0.09936 -2.47039 D80 -2.26416 0.00094 0.00000 0.09835 0.09893 -2.16522 D81 -0.28558 0.00087 0.00000 0.09449 0.09503 -0.19055 D82 2.35222 0.00092 0.00000 0.11102 0.11077 2.46299 Item Value Threshold Converged? Maximum Force 0.004361 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.327929 0.001800 NO RMS Displacement 0.050605 0.001200 NO Predicted change in Energy=-1.151559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099317 0.843138 -0.576959 2 6 0 1.082932 1.371178 0.414192 3 6 0 0.776600 0.656925 1.558046 4 6 0 0.803210 -0.753350 1.500232 5 6 0 1.138241 -1.359595 0.303664 6 6 0 2.131077 -0.712701 -0.639425 7 1 0 1.916976 1.272402 -1.571310 8 1 0 0.927688 2.448961 0.407702 9 1 0 0.301255 1.153384 2.400230 10 1 0 0.347248 -1.334762 2.297577 11 1 0 1.021169 -2.437771 0.206102 12 1 0 1.965629 -1.068142 -1.665345 13 6 0 -2.581658 -0.060295 0.172394 14 6 0 -0.704256 -0.670088 -0.897138 15 6 0 -0.731447 0.712158 -0.838567 16 1 0 -2.889844 -0.109724 1.220619 17 1 0 -0.362922 -1.285307 -1.718257 18 1 0 -0.421303 1.404926 -1.609002 19 1 0 -3.462412 -0.050343 -0.493411 20 8 0 -1.759325 -1.175402 -0.138839 21 8 0 -1.804539 1.109997 -0.042385 22 1 0 3.089798 1.212931 -0.278043 23 1 0 3.136280 -1.064383 -0.368970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514676 0.000000 3 C 2.518433 1.382895 0.000000 4 C 2.922908 2.402363 1.411710 0.000000 5 C 2.559531 2.733569 2.402210 1.382589 0.000000 6 C 1.557417 2.559544 2.922219 2.518534 1.514467 7 H 1.098294 2.155830 3.387054 3.844283 3.324058 8 H 2.218319 1.088926 2.134834 3.385840 3.815791 9 H 3.491838 2.145414 1.087059 2.167393 3.378047 10 H 4.009483 3.377940 2.167502 1.087060 2.145221 11 H 3.541180 3.815129 3.385958 2.135310 1.088893 12 H 2.203508 3.324742 3.844463 3.386914 2.155577 13 C 4.825894 3.941675 3.703016 3.701460 3.942469 14 C 3.201935 3.013369 3.159403 2.833155 2.304809 15 C 2.845843 2.301236 2.832139 3.157984 3.015392 16 H 5.388039 4.315826 3.760907 3.759134 4.316070 17 H 3.448980 3.700641 3.975542 3.464320 2.519360 18 H 2.781051 2.521345 3.467661 3.978056 3.705813 19 H 5.633660 4.848156 4.762134 4.760710 4.849276 20 O 4.376708 3.856079 3.559179 3.071037 2.936942 21 O 3.949314 2.934991 3.070656 3.556977 3.857278 22 H 1.098704 2.128788 3.005204 3.501001 3.280983 23 H 2.181098 3.280478 3.499198 3.005640 2.128790 6 7 8 9 10 6 C 0.000000 7 H 2.203379 0.000000 8 H 3.541289 2.505887 0.000000 9 H 4.008743 4.289271 2.457867 0.000000 10 H 3.492132 4.922360 4.269086 2.490687 0.000000 11 H 2.218711 4.210350 4.891782 4.269528 2.458671 12 H 1.098282 2.342937 4.212465 4.922826 4.288939 13 C 4.826443 5.005426 4.320561 3.840242 3.836555 14 C 2.847339 3.331460 3.754239 3.899838 3.428361 15 C 3.203736 2.804448 2.705993 3.427967 3.897289 16 H 5.388227 5.728059 4.667040 3.629055 3.624821 17 H 2.777010 3.429490 4.486662 4.832213 4.078444 18 H 3.455296 2.342335 2.641379 4.081582 4.833004 19 H 5.634461 5.643521 5.131423 4.897684 4.894165 20 O 3.949671 4.643157 4.544750 4.014487 3.224774 21 O 4.378100 4.026619 3.075787 3.225309 4.010294 22 H 2.181239 1.746880 2.583163 3.866867 4.543802 23 H 1.098754 2.897048 4.221929 4.541402 3.868110 11 12 13 14 15 11 H 0.000000 12 H 2.504038 0.000000 13 C 4.316699 5.007081 0.000000 14 C 2.705353 2.806577 2.245080 0.000000 15 C 3.753005 3.335754 2.245441 1.383753 0.000000 16 H 4.663161 5.729134 1.093708 3.094463 3.094255 17 H 2.635723 2.339254 3.161962 1.081314 2.213489 18 H 4.487945 3.437541 3.160281 2.211899 1.081521 19 H 5.127536 5.645615 1.104139 2.855609 2.856345 20 O 3.073061 4.027035 1.420057 1.394106 2.260318 21 O 4.542360 4.646769 1.421136 2.260515 1.394169 22 H 4.223891 2.896836 5.830044 4.280641 3.894467 23 H 2.586619 1.746718 5.830616 3.896684 4.282048 16 17 18 19 20 16 H 0.000000 17 H 4.050225 0.000000 18 H 4.049027 2.693084 0.000000 19 H 1.808109 3.554184 3.551154 0.000000 20 O 2.064430 2.111062 3.257265 2.071710 0.000000 21 O 2.064167 3.259493 2.110596 2.073248 2.287881 22 H 6.304881 4.498521 3.759807 6.676354 5.407172 23 H 6.304946 3.756833 4.504616 6.677312 4.902268 21 22 23 21 O 0.000000 22 H 4.901088 0.000000 23 H 5.407983 2.279603 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 2.082226 0.778204 -0.710416 2 6 0 1.104493 1.366762 0.285516 3 6 0 0.817728 0.706662 1.466377 4 6 0 0.816531 -0.705048 1.467052 5 6 0 1.105995 -1.366805 0.288137 6 6 0 2.083344 -0.779211 -0.708424 7 1 0 1.879581 1.169437 -1.716458 8 1 0 0.969132 2.446202 0.238131 9 1 0 0.375886 1.246840 2.299853 10 1 0 0.372801 -1.243845 2.300420 11 1 0 0.966221 -2.445579 0.239169 12 1 0 1.882137 -1.173497 -1.713550 13 6 0 -2.591410 -0.000986 0.205685 14 6 0 -0.756909 -0.691428 -0.888976 15 6 0 -0.756791 0.692325 -0.887703 16 1 0 -2.870432 -0.000885 1.263203 17 1 0 -0.450601 -1.346728 -1.692716 18 1 0 -0.455963 1.346350 -1.694823 19 1 0 -3.490463 -0.001254 -0.435273 20 8 0 -1.799103 -1.144016 -0.081185 21 8 0 -1.799174 1.143864 -0.079459 22 1 0 3.087515 1.140463 -0.454855 23 1 0 3.089161 -1.139138 -0.451434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532721 0.9974109 0.9259495 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 648.8847848006 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005836 0.000770 0.001920 Ang= 0.71 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) = -500.490576136 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.000058827 0.000057715 -0.000018406 2 6 0.000172286 -0.000100320 0.000249031 3 6 -0.000130005 -0.000017025 -0.000157008 4 6 0.000073635 0.000046035 -0.000114119 5 6 -0.000186512 0.000078387 0.000037546 6 6 0.000079069 -0.000074781 0.000015404 7 1 0.000004009 0.000036692 -0.000003753 8 1 -0.000160498 -0.000012514 -0.000067098 9 1 0.000004939 0.000000331 0.000005046 10 1 0.000032063 -0.000001650 0.000024263 11 1 0.000014828 -0.000010542 0.000079374 12 1 -0.000000189 -0.000013014 -0.000013230 13 6 0.000348784 0.000468405 -0.001054514 14 6 -0.000851957 0.000392457 0.000588552 15 6 -0.000761643 -0.000339888 0.000090504 16 1 0.000255393 -0.000070097 -0.000131240 17 1 -0.000041193 0.000019749 -0.000010622 18 1 0.000194789 0.000050965 0.000152270 19 1 -0.000535510 0.000067540 0.000246199 20 8 0.000958932 -0.000192137 0.000059543 21 8 0.000575013 -0.000368777 0.000053935 22 1 0.000011470 -0.000003014 -0.000017366 23 1 0.000001122 -0.000014517 -0.000014310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054514 RMS 0.000284501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873003 RMS 0.000144036 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 --- -0.03902 0.00058 0.00306 0.00384 0.00490 Eigenvalues --- 0.01337 0.01419 0.01499 0.01597 0.02267 Eigenvalues --- 0.02415 0.02518 0.02846 0.03202 0.03534 Eigenvalues --- 0.03609 0.04080 0.04361 0.04642 0.05096 Eigenvalues --- 0.05273 0.05488 0.07117 0.07267 0.07494 Eigenvalues --- 0.07615 0.07929 0.08524 0.09202 0.09423 Eigenvalues --- 0.09571 0.10113 0.10654 0.10960 0.11801 Eigenvalues --- 0.11873 0.12647 0.14571 0.18590 0.19009 Eigenvalues --- 0.23082 0.25502 0.25758 0.25882 0.28650 Eigenvalues --- 0.29127 0.29886 0.30417 0.31508 0.31913 Eigenvalues --- 0.31962 0.32751 0.33980 0.34983 0.35523 Eigenvalues --- 0.35900 0.36137 0.37260 0.38398 0.39447 Eigenvalues --- 0.41284 0.41526 0.43868 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56895 0.55418 0.17886 -0.17080 -0.15829 D82 R21 D38 D19 D71 1 0.15358 -0.12398 -0.11823 0.11777 0.11355 RFO step: Lambda0=5.714907876D-07 Lambda=-2.32908120D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398772 RMS(Int)= 0.00001536 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00003 0.00000 0.00003 0.00003 2.86235 R2 2.94309 0.00002 0.00000 0.00046 0.00046 2.94355 R3 2.07547 0.00002 0.00000 0.00002 0.00002 2.07549 R4 2.07625 0.00001 0.00000 0.00006 0.00006 2.07631 R5 2.61329 -0.00014 0.00000 -0.00032 -0.00032 2.61298 R6 2.05777 0.00001 0.00000 -0.00001 -0.00001 2.05776 R7 4.34870 -0.00009 0.00000 0.00091 0.00091 4.34962 R8 2.66775 -0.00009 0.00000 -0.00058 -0.00058 2.66717 R9 2.05424 0.00000 0.00000 0.00006 0.00006 2.05431 R10 2.61272 -0.00012 0.00000 0.00040 0.00040 2.61311 R11 2.05425 0.00001 0.00000 0.00002 0.00002 2.05427 R12 2.86193 0.00002 0.00000 0.00031 0.00031 2.86224 R13 2.05771 0.00000 0.00000 0.00007 0.00007 2.05778 R14 4.35546 0.00001 0.00000 -0.00693 -0.00693 4.34852 R15 2.07545 0.00002 0.00000 0.00014 0.00014 2.07559 R16 2.07634 0.00000 0.00000 -0.00007 -0.00007 2.07627 R17 2.06681 -0.00020 0.00000 -0.00038 -0.00038 2.06643 R18 2.08652 0.00028 0.00000 0.00079 0.00079 2.08731 R19 2.68352 0.00006 0.00000 0.00151 0.00151 2.68503 R20 2.68556 -0.00042 0.00000 -0.00189 -0.00189 2.68366 R21 2.61492 -0.00030 0.00000 -0.00069 -0.00069 2.61422 R22 2.04339 -0.00002 0.00000 0.00017 0.00017 2.04355 R23 2.63448 -0.00087 0.00000 -0.00297 -0.00297 2.63151 R24 2.04378 -0.00002 0.00000 -0.00021 -0.00021 2.04357 R25 2.63460 -0.00081 0.00000 -0.00276 -0.00276 2.63184 A1 1.96947 -0.00004 0.00000 -0.00019 -0.00020 1.96927 A2 1.92280 0.00000 0.00000 0.00016 0.00016 1.92296 A3 1.88553 0.00002 0.00000 0.00009 0.00009 1.88562 A4 1.93641 0.00002 0.00000 0.00026 0.00026 1.93667 A5 1.90579 0.00002 0.00000 -0.00025 -0.00024 1.90554 A6 1.83842 -0.00001 0.00000 -0.00007 -0.00007 1.83835 A7 2.10579 0.00006 0.00000 -0.00027 -0.00027 2.10552 A8 2.02285 -0.00002 0.00000 0.00092 0.00092 2.02377 A9 1.64386 0.00002 0.00000 0.00022 0.00022 1.64408 A10 2.07665 -0.00001 0.00000 0.00041 0.00040 2.07706 A11 1.69887 -0.00005 0.00000 0.00020 0.00020 1.69907 A12 1.73939 -0.00005 0.00000 -0.00301 -0.00301 1.73638 A13 2.06908 0.00000 0.00000 -0.00013 -0.00013 2.06894 A14 2.09648 0.00001 0.00000 0.00043 0.00043 2.09691 A15 2.09002 -0.00001 0.00000 0.00034 0.00034 2.09035 A16 2.06923 0.00000 0.00000 -0.00025 -0.00025 2.06898 A17 2.09020 -0.00001 0.00000 0.00005 0.00005 2.09024 A18 2.09661 0.00000 0.00000 0.00010 0.00010 2.09671 A19 2.10656 0.00003 0.00000 -0.00024 -0.00024 2.10632 A20 2.07791 -0.00001 0.00000 -0.00096 -0.00096 2.07695 A21 1.69714 -0.00004 0.00000 0.00145 0.00145 1.69859 A22 2.02376 -0.00002 0.00000 -0.00016 -0.00016 2.02359 A23 1.64271 0.00004 0.00000 0.00087 0.00087 1.64357 A24 1.73512 0.00003 0.00000 0.00101 0.00102 1.73614 A25 1.96965 -0.00005 0.00000 -0.00057 -0.00058 1.96908 A26 1.93660 0.00002 0.00000 0.00017 0.00017 1.93677 A27 1.90555 0.00002 0.00000 0.00004 0.00004 1.90559 A28 1.92271 0.00000 0.00000 -0.00012 -0.00012 1.92260 A29 1.88573 0.00002 0.00000 0.00051 0.00052 1.88624 A30 1.83813 -0.00001 0.00000 0.00003 0.00002 1.83815 A31 1.93218 -0.00015 0.00000 -0.00225 -0.00225 1.92993 A32 1.91531 -0.00034 0.00000 -0.00389 -0.00389 1.91143 A33 1.91362 -0.00019 0.00000 -0.00125 -0.00125 1.91237 A34 1.91436 0.00039 0.00000 0.00400 0.00400 1.91836 A35 1.91521 0.00023 0.00000 0.00284 0.00284 1.91804 A36 1.87221 0.00008 0.00000 0.00063 0.00063 1.87283 A37 1.86763 -0.00003 0.00000 0.00087 0.00086 1.86849 A38 1.54387 0.00005 0.00000 0.00154 0.00154 1.54541 A39 1.78562 -0.00021 0.00000 -0.00001 -0.00001 1.78562 A40 2.22268 -0.00004 0.00000 -0.00212 -0.00212 2.22055 A41 1.90094 0.00020 0.00000 0.00086 0.00086 1.90180 A42 2.03277 -0.00009 0.00000 -0.00013 -0.00013 2.03264 A43 1.86880 0.00005 0.00000 -0.00061 -0.00062 1.86818 A44 1.54906 -0.00007 0.00000 -0.00273 -0.00272 1.54634 A45 1.78672 -0.00021 0.00000 -0.00125 -0.00125 1.78547 A46 2.21939 0.00006 0.00000 0.00141 0.00141 2.22079 A47 1.90112 0.00007 0.00000 0.00044 0.00044 1.90156 A48 2.03170 -0.00002 0.00000 0.00067 0.00067 2.03236 A49 1.84714 -0.00032 0.00000 -0.00061 -0.00062 1.84653 A50 1.84649 -0.00014 0.00000 0.00061 0.00061 1.84710 D1 0.54927 -0.00002 0.00000 0.00397 0.00397 0.55324 D2 -3.01023 0.00006 0.00000 0.00676 0.00676 -3.00347 D3 -1.21498 0.00001 0.00000 0.00365 0.00365 -1.21133 D4 2.72414 -0.00002 0.00000 0.00429 0.00429 2.72843 D5 -0.83536 0.00006 0.00000 0.00707 0.00707 -0.82829 D6 0.95989 0.00001 0.00000 0.00397 0.00397 0.96386 D7 -1.55939 -0.00002 0.00000 0.00434 0.00434 -1.55505 D8 1.16430 0.00005 0.00000 0.00713 0.00713 1.17143 D9 2.95955 0.00000 0.00000 0.00402 0.00402 2.96357 D10 0.00067 0.00001 0.00000 -0.00413 -0.00413 -0.00346 D11 2.16827 -0.00001 0.00000 -0.00459 -0.00459 2.16368 D12 -2.09660 0.00000 0.00000 -0.00444 -0.00444 -2.10103 D13 -2.16674 0.00002 0.00000 -0.00439 -0.00439 -2.17113 D14 0.00085 0.00000 0.00000 -0.00485 -0.00485 -0.00400 D15 2.01918 0.00001 0.00000 -0.00470 -0.00470 2.01448 D16 2.09774 0.00002 0.00000 -0.00431 -0.00431 2.09343 D17 -2.01785 0.00000 0.00000 -0.00477 -0.00477 -2.02262 D18 0.00047 0.00001 0.00000 -0.00462 -0.00462 -0.00415 D19 -0.58173 0.00002 0.00000 0.00034 0.00034 -0.58139 D20 2.81072 0.00000 0.00000 -0.00255 -0.00255 2.80817 D21 2.99039 -0.00005 0.00000 -0.00264 -0.00264 2.98775 D22 0.09965 -0.00007 0.00000 -0.00553 -0.00553 0.09412 D23 1.15166 0.00003 0.00000 0.00067 0.00067 1.15233 D24 -1.73908 0.00002 0.00000 -0.00223 -0.00223 -1.74130 D25 1.12560 0.00006 0.00000 0.00330 0.00330 1.12890 D26 -1.12082 0.00001 0.00000 0.00295 0.00295 -1.11787 D27 3.12406 0.00007 0.00000 0.00301 0.00301 3.12706 D28 -0.99773 0.00001 0.00000 0.00350 0.00350 -0.99423 D29 3.03903 -0.00004 0.00000 0.00315 0.00315 3.04218 D30 1.00072 0.00001 0.00000 0.00321 0.00321 1.00393 D31 -3.11246 0.00004 0.00000 0.00378 0.00378 -3.10868 D32 0.92430 -0.00001 0.00000 0.00343 0.00343 0.92774 D33 -1.11401 0.00005 0.00000 0.00349 0.00349 -1.11051 D34 0.00331 -0.00004 0.00000 -0.00422 -0.00422 -0.00090 D35 -2.89047 -0.00003 0.00000 -0.00377 -0.00377 -2.89423 D36 2.89500 -0.00002 0.00000 -0.00132 -0.00132 2.89368 D37 0.00122 -0.00001 0.00000 -0.00087 -0.00087 0.00035 D38 0.57722 0.00004 0.00000 0.00377 0.00377 0.58100 D39 -2.98690 0.00001 0.00000 0.00008 0.00008 -2.98681 D40 -1.15390 0.00001 0.00000 0.00189 0.00190 -1.15200 D41 -2.81312 0.00003 0.00000 0.00332 0.00331 -2.80981 D42 -0.09406 0.00000 0.00000 -0.00038 -0.00037 -0.09443 D43 1.73894 0.00000 0.00000 0.00144 0.00144 1.74038 D44 -0.54896 -0.00001 0.00000 0.00083 0.00083 -0.54813 D45 -2.72416 0.00000 0.00000 0.00113 0.00113 -2.72303 D46 1.55964 0.00000 0.00000 0.00087 0.00087 1.56052 D47 3.00269 0.00002 0.00000 0.00460 0.00460 3.00729 D48 0.82749 0.00003 0.00000 0.00489 0.00489 0.83239 D49 -1.17189 0.00003 0.00000 0.00464 0.00464 -1.16725 D50 1.21268 -0.00003 0.00000 0.00304 0.00304 1.21571 D51 -0.96252 -0.00002 0.00000 0.00333 0.00333 -0.95919 D52 -2.96190 -0.00002 0.00000 0.00308 0.00308 -2.95882 D53 0.99535 0.00003 0.00000 0.00310 0.00310 0.99846 D54 -3.04009 0.00000 0.00000 0.00159 0.00159 -3.03849 D55 -1.00197 -0.00009 0.00000 0.00182 0.00182 -1.00015 D56 -1.12825 0.00000 0.00000 0.00294 0.00294 -1.12532 D57 1.11949 -0.00003 0.00000 0.00143 0.00143 1.12092 D58 -3.12558 -0.00012 0.00000 0.00165 0.00166 -3.12392 D59 3.10985 0.00001 0.00000 0.00274 0.00274 3.11260 D60 -0.92559 -0.00002 0.00000 0.00123 0.00124 -0.92435 D61 1.11253 -0.00011 0.00000 0.00146 0.00146 1.11399 D62 -2.38551 0.00013 0.00000 0.00810 0.00810 -2.37741 D63 1.77143 0.00029 0.00000 0.01082 0.01083 1.78226 D64 -0.30772 -0.00024 0.00000 0.00482 0.00482 -0.30291 D65 2.38631 -0.00020 0.00000 -0.01062 -0.01062 2.37569 D66 -1.77117 -0.00037 0.00000 -0.01239 -0.01239 -1.78357 D67 0.30744 0.00026 0.00000 -0.00564 -0.00564 0.30180 D68 0.00155 -0.00003 0.00000 -0.00392 -0.00392 -0.00237 D69 1.77808 -0.00005 0.00000 -0.00742 -0.00743 1.77065 D70 -1.91856 0.00016 0.00000 -0.00239 -0.00239 -1.92096 D71 -1.76857 -0.00005 0.00000 -0.00573 -0.00572 -1.77430 D72 0.00796 -0.00007 0.00000 -0.00923 -0.00923 -0.00127 D73 2.59450 0.00013 0.00000 -0.00420 -0.00419 2.59031 D74 1.91976 -0.00019 0.00000 -0.00313 -0.00313 1.91663 D75 -2.58689 -0.00021 0.00000 -0.00664 -0.00664 -2.59353 D76 -0.00035 0.00000 0.00000 -0.00160 -0.00160 -0.00195 D77 2.16406 0.00008 0.00000 -0.00081 -0.00082 2.16324 D78 0.19129 0.00013 0.00000 -0.00211 -0.00211 0.18918 D79 -2.47039 0.00001 0.00000 0.00091 0.00092 -2.46948 D80 -2.16522 -0.00016 0.00000 0.00543 0.00544 -2.15979 D81 -0.19055 -0.00017 0.00000 0.00433 0.00433 -0.18622 D82 2.46299 0.00004 0.00000 0.00903 0.00903 2.47202 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.023717 0.001800 NO RMS Displacement 0.003989 0.001200 NO Predicted change in Energy=-1.138180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099905 0.844099 -0.574477 2 6 0 1.080623 1.371021 0.414316 3 6 0 0.772983 0.656432 1.557406 4 6 0 0.802216 -0.753485 1.499620 5 6 0 1.136178 -1.358918 0.302099 6 6 0 2.129690 -0.711879 -0.640444 7 1 0 1.922024 1.276191 -1.568422 8 1 0 0.921331 2.448197 0.406106 9 1 0 0.297304 1.152352 2.399762 10 1 0 0.348584 -1.335789 2.297656 11 1 0 1.020652 -2.437387 0.205512 12 1 0 1.962797 -1.065030 -1.667001 13 6 0 -2.578768 -0.058396 0.172329 14 6 0 -0.703829 -0.672014 -0.896975 15 6 0 -0.730797 0.710040 -0.842572 16 1 0 -2.877294 -0.105426 1.223249 17 1 0 -0.364148 -1.287924 -1.718378 18 1 0 -0.415673 1.401558 -1.611951 19 1 0 -3.467374 -0.050816 -0.483691 20 8 0 -1.757436 -1.175436 -0.138267 21 8 0 -1.803780 1.110645 -0.050196 22 1 0 3.089891 1.211538 -0.270942 23 1 0 3.134634 -1.065437 -0.371631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514693 0.000000 3 C 2.518107 1.382727 0.000000 4 C 2.922011 2.401858 1.411403 0.000000 5 C 2.559383 2.732809 2.401945 1.382800 0.000000 6 C 1.557660 2.559596 2.922922 2.518689 1.514634 7 H 1.098304 2.155968 3.387506 3.845313 3.325688 8 H 2.218943 1.088921 2.134929 3.385370 3.814591 9 H 3.491488 2.145554 1.087093 2.167351 3.377925 10 H 4.008514 3.377820 2.167263 1.087070 2.145481 11 H 3.541373 3.814599 3.385361 2.134936 1.088930 12 H 2.203902 3.323321 3.843942 3.386960 2.155696 13 C 4.823090 3.936106 3.696438 3.698095 3.938149 14 C 3.203674 3.012929 3.157487 2.831692 2.301139 15 C 2.846528 2.301718 2.832688 3.158781 3.012716 16 H 5.376423 4.301090 3.743877 3.746353 4.304384 17 H 3.453345 3.702126 3.975468 3.464324 2.517607 18 H 2.777634 2.519046 3.465969 3.976096 3.700278 19 H 5.639479 4.848950 4.758877 4.759902 4.849875 20 O 4.375829 3.852839 3.554443 3.067986 2.932676 21 O 3.947743 2.933146 3.070896 3.559232 3.855672 22 H 1.098734 2.128890 3.003175 3.497093 3.279119 23 H 2.181315 3.282225 3.501915 3.006504 2.129289 6 7 8 9 10 6 C 0.000000 7 H 2.203790 0.000000 8 H 3.541394 2.504744 0.000000 9 H 4.009470 4.289701 2.458310 0.000000 10 H 3.491996 4.923892 4.269022 2.490763 0.000000 11 H 2.218781 4.213072 4.890708 4.268980 2.458100 12 H 1.098357 2.343651 4.210129 4.922318 4.289231 13 C 4.822574 5.006841 4.311421 3.833948 3.836422 14 C 2.845387 3.337880 3.751650 3.898596 3.428387 15 C 3.200796 2.807996 2.703685 3.430067 3.900194 16 H 5.376898 5.721516 4.649545 3.611684 3.615858 17 H 2.777229 3.438569 4.486032 4.832343 4.079069 18 H 3.448089 2.341461 2.637345 4.082191 4.833445 19 H 5.638148 5.655369 5.128113 4.892312 4.893729 20 O 3.946747 4.646960 4.539036 4.010255 3.224089 21 O 4.375177 4.026664 3.069769 3.227784 4.016232 22 H 2.181295 1.746868 2.586575 3.864545 4.538870 23 H 1.098716 2.895851 4.224832 4.544189 3.867850 11 12 13 14 15 11 H 0.000000 12 H 2.505455 0.000000 13 C 4.314687 5.002225 0.000000 14 C 2.702935 2.803265 2.243955 0.000000 15 C 3.751314 3.329566 2.243995 1.383387 0.000000 16 H 4.654870 5.718467 1.093509 3.088741 3.088697 17 H 2.634443 2.338161 3.160863 1.081402 2.212087 18 H 4.483715 3.426983 3.161345 2.212222 1.081409 19 H 5.129630 5.649391 1.104555 2.862494 2.862962 20 O 3.070582 4.023599 1.420857 1.392537 2.259436 21 O 4.542173 4.640552 1.420134 2.259380 1.392708 22 H 4.221778 2.898636 5.826055 4.281588 3.895628 23 H 2.585394 1.746765 5.826919 3.894171 4.279680 16 17 18 19 20 16 H 0.000000 17 H 4.045661 0.000000 18 H 4.045855 2.692081 0.000000 19 H 1.806881 3.561587 3.563039 0.000000 20 O 2.062215 2.109657 3.257756 2.075567 0.000000 21 O 2.062262 3.257070 2.109632 2.074719 2.288247 22 H 6.290811 4.502530 3.758111 6.681058 5.404797 23 H 6.293532 3.755623 4.497682 6.680459 4.898868 21 22 23 21 O 0.000000 22 H 4.899686 0.000000 23 H 5.406162 2.279639 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 2.082754 0.780916 -0.706137 2 6 0 1.102353 1.366123 0.289172 3 6 0 0.814717 0.703136 1.468006 4 6 0 0.816240 -0.708265 1.465597 5 6 0 1.104246 -1.366681 0.284210 6 6 0 2.081897 -0.776736 -0.710918 7 1 0 1.884247 1.177044 -1.711100 8 1 0 0.962800 2.445059 0.242568 9 1 0 0.372799 1.240974 2.302997 10 1 0 0.375174 -1.249784 2.298627 11 1 0 0.966093 -2.445641 0.233924 12 1 0 1.878936 -1.166591 -1.717501 13 6 0 -2.588260 0.000252 0.207311 14 6 0 -0.756630 -0.691487 -0.889030 15 6 0 -0.756502 0.691900 -0.888955 16 1 0 -2.857128 0.000383 1.267250 17 1 0 -0.452240 -1.345714 -1.694490 18 1 0 -0.451019 1.346367 -1.693815 19 1 0 -3.495151 -0.000533 -0.423237 20 8 0 -1.796999 -1.143995 -0.081547 21 8 0 -1.798576 1.144250 -0.083291 22 1 0 3.087707 1.140532 -0.445438 23 1 0 3.087488 -1.139080 -0.456615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533109 0.9986286 0.9270730 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 649.0979688329 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000855 0.000085 -0.000068 Ang= -0.10 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) = -500.490585714 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000026308 0.000014320 -0.000006927 2 6 0.000019330 0.000006259 -0.000036044 3 6 0.000016770 0.000020373 0.000047104 4 6 0.000020267 -0.000035316 -0.000012940 5 6 -0.000012014 -0.000008554 0.000026330 6 6 -0.000023828 0.000006920 -0.000018836 7 1 -0.000007843 -0.000003716 -0.000000272 8 1 -0.000002160 0.000000092 -0.000002794 9 1 -0.000044665 -0.000009478 -0.000028399 10 1 -0.000020591 -0.000004398 -0.000010478 11 1 0.000010217 -0.000002344 0.000010077 12 1 0.000003812 0.000008755 0.000006968 13 6 -0.000119454 -0.000255397 0.000193996 14 6 0.000222039 -0.000034691 -0.000159213 15 6 0.000066686 -0.000005902 -0.000134325 16 1 -0.000040795 0.000025313 0.000035869 17 1 0.000049760 -0.000007570 0.000001408 18 1 0.000013621 -0.000008572 0.000001157 19 1 0.000041095 -0.000036955 -0.000028698 20 8 -0.000227598 0.000203214 0.000024683 21 8 0.000072503 0.000130249 0.000092734 22 1 -0.000005084 0.000004529 -0.000009287 23 1 -0.000005762 -0.000007132 0.000007885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255397 RMS 0.000072606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201911 RMS 0.000036935 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 --- -0.03908 0.00026 0.00296 0.00350 0.00451 Eigenvalues --- 0.01337 0.01432 0.01494 0.01605 0.02274 Eigenvalues --- 0.02421 0.02516 0.02860 0.03200 0.03518 Eigenvalues --- 0.03609 0.04079 0.04362 0.04644 0.05096 Eigenvalues --- 0.05274 0.05493 0.07124 0.07264 0.07495 Eigenvalues --- 0.07614 0.07933 0.08524 0.09199 0.09436 Eigenvalues --- 0.09648 0.10209 0.10657 0.10975 0.11803 Eigenvalues --- 0.11874 0.12658 0.14572 0.18594 0.19011 Eigenvalues --- 0.23136 0.25504 0.25783 0.25887 0.28651 Eigenvalues --- 0.29152 0.29886 0.30418 0.31508 0.31915 Eigenvalues --- 0.31972 0.32764 0.33990 0.34984 0.35523 Eigenvalues --- 0.35900 0.36138 0.37418 0.38421 0.39468 Eigenvalues --- 0.41287 0.41535 0.43868 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56871 0.55578 0.17883 -0.16988 -0.15726 D82 R21 D38 D19 D71 1 0.15091 -0.12386 -0.11861 0.11725 0.11454 RFO step: Lambda0=2.090415719D-09 Lambda=-1.62708788D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168881 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86235 -0.00002 0.00000 -0.00014 -0.00014 2.86221 R2 2.94355 0.00003 0.00000 0.00002 0.00002 2.94357 R3 2.07549 0.00000 0.00000 -0.00004 -0.00004 2.07546 R4 2.07631 -0.00001 0.00000 0.00000 0.00000 2.07631 R5 2.61298 0.00002 0.00000 0.00007 0.00007 2.61304 R6 2.05776 0.00000 0.00000 -0.00002 -0.00002 2.05774 R7 4.34962 -0.00006 0.00000 -0.00065 -0.00065 4.34897 R8 2.66717 0.00002 0.00000 0.00004 0.00004 2.66721 R9 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05428 R10 2.61311 -0.00002 0.00000 -0.00002 -0.00002 2.61310 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.86224 0.00000 0.00000 0.00001 0.00001 2.86226 R13 2.05778 0.00000 0.00000 0.00002 0.00002 2.05780 R14 4.34852 -0.00002 0.00000 -0.00073 -0.00073 4.34779 R15 2.07559 -0.00001 0.00000 0.00000 0.00000 2.07559 R16 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07626 R17 2.06643 0.00004 0.00000 0.00018 0.00018 2.06662 R18 2.08731 -0.00002 0.00000 -0.00005 -0.00005 2.08725 R19 2.68503 -0.00010 0.00000 -0.00110 -0.00110 2.68394 R20 2.68366 0.00020 0.00000 0.00124 0.00124 2.68490 R21 2.61422 -0.00003 0.00000 -0.00004 -0.00004 2.61419 R22 2.04355 0.00002 0.00000 0.00000 0.00000 2.04356 R23 2.63151 0.00020 0.00000 0.00068 0.00068 2.63220 R24 2.04357 0.00000 0.00000 -0.00004 -0.00004 2.04353 R25 2.63184 0.00016 0.00000 0.00039 0.00039 2.63223 A1 1.96927 -0.00001 0.00000 -0.00007 -0.00007 1.96920 A2 1.92296 0.00000 0.00000 0.00013 0.00014 1.92309 A3 1.88562 0.00000 0.00000 -0.00007 -0.00007 1.88555 A4 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93665 A5 1.90554 0.00000 0.00000 -0.00004 -0.00004 1.90551 A6 1.83835 0.00000 0.00000 0.00006 0.00006 1.83841 A7 2.10552 0.00001 0.00000 -0.00014 -0.00014 2.10538 A8 2.02377 0.00001 0.00000 0.00025 0.00025 2.02401 A9 1.64408 0.00000 0.00000 0.00063 0.00063 1.64470 A10 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A11 1.69907 -0.00001 0.00000 -0.00020 -0.00020 1.69887 A12 1.73638 0.00000 0.00000 -0.00069 -0.00069 1.73569 A13 2.06894 0.00000 0.00000 -0.00008 -0.00008 2.06886 A14 2.09691 0.00000 0.00000 -0.00008 -0.00008 2.09683 A15 2.09035 0.00000 0.00000 -0.00010 -0.00010 2.09025 A16 2.06898 0.00000 0.00000 0.00000 0.00000 2.06897 A17 2.09024 0.00000 0.00000 0.00003 0.00003 2.09028 A18 2.09671 -0.00001 0.00000 -0.00021 -0.00021 2.09651 A19 2.10632 0.00001 0.00000 0.00040 0.00040 2.10672 A20 2.07695 -0.00001 0.00000 -0.00014 -0.00014 2.07681 A21 1.69859 -0.00001 0.00000 -0.00017 -0.00017 1.69843 A22 2.02359 0.00001 0.00000 -0.00018 -0.00018 2.02342 A23 1.64357 -0.00002 0.00000 -0.00054 -0.00054 1.64304 A24 1.73614 0.00002 0.00000 0.00054 0.00054 1.73668 A25 1.96908 0.00001 0.00000 0.00003 0.00003 1.96910 A26 1.93677 0.00000 0.00000 -0.00003 -0.00003 1.93674 A27 1.90559 0.00000 0.00000 0.00006 0.00006 1.90565 A28 1.92260 0.00000 0.00000 -0.00012 -0.00012 1.92248 A29 1.88624 -0.00001 0.00000 0.00012 0.00012 1.88636 A30 1.83815 0.00000 0.00000 -0.00006 -0.00006 1.83809 A31 1.92993 0.00001 0.00000 -0.00002 -0.00002 1.92991 A32 1.91143 0.00008 0.00000 0.00105 0.00105 1.91247 A33 1.91237 0.00004 0.00000 -0.00028 -0.00028 1.91210 A34 1.91836 -0.00004 0.00000 -0.00039 -0.00039 1.91797 A35 1.91804 0.00002 0.00000 -0.00011 -0.00011 1.91794 A36 1.87283 -0.00010 0.00000 -0.00026 -0.00026 1.87257 A37 1.86849 0.00001 0.00000 0.00000 0.00000 1.86849 A38 1.54541 0.00000 0.00000 -0.00013 -0.00013 1.54528 A39 1.78562 0.00001 0.00000 0.00050 0.00050 1.78612 A40 2.22055 0.00001 0.00000 0.00051 0.00051 2.22107 A41 1.90180 -0.00006 0.00000 -0.00056 -0.00056 1.90124 A42 2.03264 0.00005 0.00000 -0.00011 -0.00011 2.03254 A43 1.86818 0.00001 0.00000 0.00007 0.00007 1.86826 A44 1.54634 0.00000 0.00000 0.00011 0.00012 1.54645 A45 1.78547 -0.00004 0.00000 -0.00138 -0.00138 1.78410 A46 2.22079 -0.00001 0.00000 0.00012 0.00012 2.22091 A47 1.90156 -0.00001 0.00000 0.00031 0.00031 1.90186 A48 2.03236 0.00003 0.00000 0.00013 0.00013 2.03249 A49 1.84653 0.00014 0.00000 0.00127 0.00127 1.84780 A50 1.84710 0.00004 0.00000 0.00018 0.00018 1.84728 D1 0.55324 -0.00002 0.00000 0.00222 0.00222 0.55546 D2 -3.00347 0.00000 0.00000 0.00251 0.00251 -3.00096 D3 -1.21133 0.00000 0.00000 0.00210 0.00210 -1.20923 D4 2.72843 -0.00002 0.00000 0.00225 0.00225 2.73068 D5 -0.82829 0.00000 0.00000 0.00254 0.00254 -0.82574 D6 0.96386 0.00000 0.00000 0.00213 0.00213 0.96599 D7 -1.55505 -0.00002 0.00000 0.00236 0.00236 -1.55269 D8 1.17143 0.00000 0.00000 0.00265 0.00265 1.17408 D9 2.96357 0.00000 0.00000 0.00224 0.00224 2.96581 D10 -0.00346 0.00000 0.00000 -0.00314 -0.00314 -0.00659 D11 2.16368 0.00000 0.00000 -0.00330 -0.00330 2.16038 D12 -2.10103 0.00001 0.00000 -0.00335 -0.00335 -2.10438 D13 -2.17113 0.00000 0.00000 -0.00325 -0.00325 -2.17438 D14 -0.00400 0.00000 0.00000 -0.00341 -0.00341 -0.00741 D15 2.01448 0.00001 0.00000 -0.00346 -0.00346 2.01101 D16 2.09343 0.00000 0.00000 -0.00330 -0.00330 2.09013 D17 -2.02262 0.00000 0.00000 -0.00346 -0.00346 -2.02608 D18 -0.00415 0.00000 0.00000 -0.00351 -0.00351 -0.00766 D19 -0.58139 0.00001 0.00000 -0.00007 -0.00007 -0.58146 D20 2.80817 0.00003 0.00000 0.00114 0.00114 2.80931 D21 2.98775 -0.00001 0.00000 -0.00042 -0.00042 2.98733 D22 0.09412 0.00001 0.00000 0.00079 0.00079 0.09491 D23 1.15233 0.00000 0.00000 0.00051 0.00051 1.15284 D24 -1.74130 0.00002 0.00000 0.00172 0.00172 -1.73958 D25 1.12890 0.00000 0.00000 0.00058 0.00058 1.12948 D26 -1.11787 0.00000 0.00000 0.00039 0.00039 -1.11748 D27 3.12706 -0.00002 0.00000 0.00035 0.00035 3.12741 D28 -0.99423 -0.00001 0.00000 0.00063 0.00063 -0.99360 D29 3.04218 0.00000 0.00000 0.00045 0.00045 3.04263 D30 1.00393 -0.00003 0.00000 0.00041 0.00041 1.00434 D31 -3.10868 0.00000 0.00000 0.00085 0.00085 -3.10782 D32 0.92774 0.00001 0.00000 0.00067 0.00067 0.92840 D33 -1.11051 -0.00002 0.00000 0.00063 0.00063 -1.10989 D34 -0.00090 0.00000 0.00000 -0.00088 -0.00088 -0.00179 D35 -2.89423 0.00001 0.00000 -0.00005 -0.00005 -2.89428 D36 2.89368 -0.00002 0.00000 -0.00209 -0.00209 2.89159 D37 0.00035 -0.00001 0.00000 -0.00126 -0.00126 -0.00091 D38 0.58100 -0.00001 0.00000 -0.00032 -0.00032 0.58067 D39 -2.98681 0.00000 0.00000 -0.00017 -0.00017 -2.98698 D40 -1.15200 0.00001 0.00000 0.00033 0.00033 -1.15167 D41 -2.80981 -0.00003 0.00000 -0.00112 -0.00112 -2.81093 D42 -0.09443 -0.00001 0.00000 -0.00097 -0.00097 -0.09540 D43 1.74038 0.00000 0.00000 -0.00047 -0.00047 1.73991 D44 -0.54813 0.00001 0.00000 0.00244 0.00244 -0.54569 D45 -2.72303 0.00001 0.00000 0.00255 0.00255 -2.72048 D46 1.56052 0.00001 0.00000 0.00262 0.00262 1.56313 D47 3.00729 0.00000 0.00000 0.00228 0.00228 3.00957 D48 0.83239 0.00000 0.00000 0.00239 0.00239 0.83478 D49 -1.16725 0.00000 0.00000 0.00246 0.00246 -1.16479 D50 1.21571 -0.00001 0.00000 0.00198 0.00198 1.21769 D51 -0.95919 -0.00001 0.00000 0.00209 0.00209 -0.95710 D52 -2.95882 -0.00001 0.00000 0.00216 0.00216 -2.95667 D53 0.99846 -0.00001 0.00000 0.00087 0.00087 0.99932 D54 -3.03849 0.00001 0.00000 0.00137 0.00137 -3.03713 D55 -1.00015 0.00006 0.00000 0.00127 0.00127 -0.99889 D56 -1.12532 -0.00001 0.00000 0.00059 0.00060 -1.12472 D57 1.12092 0.00001 0.00000 0.00110 0.00110 1.12202 D58 -3.12392 0.00006 0.00000 0.00099 0.00099 -3.12293 D59 3.11260 -0.00002 0.00000 0.00081 0.00081 3.11340 D60 -0.92435 -0.00001 0.00000 0.00131 0.00131 -0.92304 D61 1.11399 0.00004 0.00000 0.00120 0.00121 1.11519 D62 -2.37741 0.00001 0.00000 0.00268 0.00268 -2.37474 D63 1.78226 -0.00002 0.00000 0.00227 0.00227 1.78453 D64 -0.30291 0.00004 0.00000 0.00277 0.00277 -0.30013 D65 2.37569 0.00002 0.00000 -0.00146 -0.00146 2.37423 D66 -1.78357 0.00007 0.00000 -0.00173 -0.00173 -1.78530 D67 0.30180 -0.00003 0.00000 -0.00241 -0.00241 0.29939 D68 -0.00237 0.00001 0.00000 -0.00089 -0.00089 -0.00327 D69 1.77065 0.00001 0.00000 -0.00062 -0.00062 1.77003 D70 -1.92096 0.00005 0.00000 0.00052 0.00051 -1.92044 D71 -1.77430 0.00000 0.00000 -0.00096 -0.00096 -1.77526 D72 -0.00127 0.00000 0.00000 -0.00069 -0.00069 -0.00196 D73 2.59031 0.00004 0.00000 0.00045 0.00045 2.59075 D74 1.91663 0.00000 0.00000 -0.00057 -0.00057 1.91606 D75 -2.59353 0.00000 0.00000 -0.00030 -0.00030 -2.59383 D76 -0.00195 0.00004 0.00000 0.00084 0.00084 -0.00111 D77 2.16324 -0.00004 0.00000 -0.00208 -0.00208 2.16116 D78 0.18918 -0.00003 0.00000 -0.00211 -0.00211 0.18707 D79 -2.46948 -0.00002 0.00000 -0.00200 -0.00200 -2.47148 D80 -2.15979 0.00001 0.00000 0.00145 0.00145 -2.15834 D81 -0.18622 0.00000 0.00000 0.00100 0.00100 -0.18522 D82 2.47202 0.00002 0.00000 0.00199 0.00199 2.47401 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007408 0.001800 NO RMS Displacement 0.001689 0.001200 NO Predicted change in Energy=-8.122686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100675 0.844446 -0.573422 2 6 0 1.079870 1.371028 0.413865 3 6 0 0.771369 0.656466 1.556782 4 6 0 0.801605 -0.753462 1.499221 5 6 0 1.136310 -1.358836 0.301888 6 6 0 2.129245 -0.711491 -0.641065 7 1 0 1.925301 1.277777 -1.567252 8 1 0 0.919526 2.448033 0.405095 9 1 0 0.293384 1.152080 2.397996 10 1 0 0.347493 -1.335991 2.296826 11 1 0 1.021663 -2.437439 0.205632 12 1 0 1.960790 -1.063411 -1.667789 13 6 0 -2.577817 -0.058223 0.173977 14 6 0 -0.703314 -0.672711 -0.897478 15 6 0 -0.730171 0.709364 -0.844019 16 1 0 -2.874090 -0.103971 1.225692 17 1 0 -0.363842 -1.289667 -1.718185 18 1 0 -0.414522 1.400421 -1.613570 19 1 0 -3.467843 -0.050918 -0.480071 20 8 0 -1.757717 -1.174931 -0.138415 21 8 0 -1.802788 1.111055 -0.051333 22 1 0 3.090328 1.210642 -0.267310 23 1 0 3.134262 -1.066124 -0.373960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514617 0.000000 3 C 2.517967 1.382762 0.000000 4 C 2.921770 2.401851 1.411427 0.000000 5 C 2.559418 2.732743 2.401955 1.382791 0.000000 6 C 1.557669 2.559482 2.923297 2.518970 1.514640 7 H 1.098285 2.155985 3.387797 3.846021 3.326848 8 H 2.219032 1.088911 2.134957 3.385349 3.814433 9 H 3.491456 2.145525 1.087080 2.167297 3.377705 10 H 4.008276 3.377851 2.167308 1.087076 2.145352 11 H 3.541463 3.814599 3.385336 2.134847 1.088941 12 H 2.203889 3.322017 3.843249 3.386699 2.155614 13 C 4.823038 3.934333 3.693233 3.695960 3.937346 14 C 3.204548 3.012679 3.156705 2.831159 2.300752 15 C 2.846956 2.301374 2.832183 3.158634 3.012359 16 H 5.374439 4.297498 3.738617 3.742645 4.302489 17 H 3.455252 3.702599 3.975115 3.463738 2.517128 18 H 2.777990 2.518841 3.465679 3.975882 3.699670 19 H 5.640814 4.847963 4.756057 4.758082 4.849776 20 O 4.376562 3.852119 3.553024 3.067509 2.933100 21 O 3.947237 2.931504 3.069034 3.558582 3.855311 22 H 1.098734 2.128770 3.001998 3.495223 3.277864 23 H 2.181367 3.283428 3.504047 3.007964 2.129381 6 7 8 9 10 6 C 0.000000 7 H 2.203770 0.000000 8 H 3.541252 2.504244 0.000000 9 H 4.009884 4.289772 2.458292 0.000000 10 H 3.492255 4.924669 4.269041 2.490715 0.000000 11 H 2.218677 4.214559 4.890609 4.268664 2.457801 12 H 1.098357 2.343614 4.208482 4.921306 4.288963 13 C 4.821564 5.009475 4.308844 3.828170 3.833616 14 C 2.844405 3.341049 3.750912 3.896590 3.427494 15 C 3.199419 2.810283 2.702731 3.428457 3.899967 16 H 5.374683 5.722230 4.645172 3.603450 3.611620 17 H 2.776681 3.443069 4.486174 4.830840 4.077800 18 H 3.446257 2.343492 2.636699 4.081110 4.833199 19 H 5.638233 5.659805 5.126137 4.886440 4.890742 20 O 3.946632 4.649943 4.537499 4.006915 3.223080 21 O 4.373825 4.027959 3.067056 3.224102 4.015669 22 H 2.181277 1.746896 2.587595 3.863959 4.536880 23 H 1.098712 2.894719 4.226261 4.546950 3.869368 11 12 13 14 15 11 H 0.000000 12 H 2.505917 0.000000 13 C 4.314849 5.000146 0.000000 14 C 2.703083 2.800621 2.244855 0.000000 15 C 3.751407 3.326049 2.244838 1.383369 0.000000 16 H 4.654297 5.715665 1.093606 3.089269 3.088948 17 H 2.634022 2.336160 3.162027 1.081405 2.212349 18 H 4.483446 3.422794 3.162722 2.212253 1.081390 19 H 5.130432 5.648528 1.104527 2.864171 2.864495 20 O 3.072010 4.022277 1.420278 1.392899 2.259268 21 O 4.542616 4.637430 1.420790 2.259784 1.392916 22 H 4.220372 2.899744 5.825171 4.282037 3.896163 23 H 2.584474 1.746722 5.826142 3.893049 4.278686 16 17 18 19 20 16 H 0.000000 17 H 4.046434 0.000000 18 H 4.046489 2.692599 0.000000 19 H 1.806926 3.564021 3.565666 0.000000 20 O 2.062530 2.109911 3.257713 2.074769 0.000000 21 O 2.062708 3.257672 2.109882 2.075188 2.288088 22 H 6.287411 4.504206 3.759308 6.681796 5.404730 23 H 6.291654 3.754150 4.496036 6.680545 4.898854 21 22 23 21 O 0.000000 22 H 4.898893 0.000000 23 H 5.405429 2.279686 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 2.083803 0.781170 -0.704182 2 6 0 1.101484 1.366063 0.289303 3 6 0 0.812539 0.703160 1.467904 4 6 0 0.815042 -0.708263 1.465742 5 6 0 1.104211 -1.366674 0.284647 6 6 0 2.081652 -0.776484 -0.710551 7 1 0 1.888202 1.178461 -1.709234 8 1 0 0.960899 2.444828 0.242089 9 1 0 0.367987 1.240730 2.301652 10 1 0 0.373165 -1.249978 2.298222 11 1 0 0.966937 -2.445771 0.234658 12 1 0 1.877505 -1.165114 -1.717368 13 6 0 -2.587364 0.000484 0.208192 14 6 0 -0.755865 -0.692277 -0.889563 15 6 0 -0.755622 0.691091 -0.890482 16 1 0 -2.854319 0.001926 1.268714 17 1 0 -0.451405 -1.347551 -1.694148 18 1 0 -0.449321 1.345047 -1.695420 19 1 0 -3.495393 -0.000472 -0.420664 20 8 0 -1.797299 -1.143504 -0.082112 21 8 0 -1.797584 1.144582 -0.084953 22 1 0 3.088387 1.139639 -0.440498 23 1 0 3.087147 -1.139983 -0.457538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533131 0.9989823 0.9274018 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 649.1328986238 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000221 0.000019 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) = -500.490586029 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.000003333 -0.000003339 0.000005169 2 6 -0.000015001 -0.000007303 -0.000002237 3 6 -0.000013538 0.000010226 -0.000008368 4 6 0.000002576 0.000000559 -0.000002133 5 6 0.000011502 -0.000020706 0.000006274 6 6 0.000001774 0.000004056 -0.000000456 7 1 -0.000015079 -0.000005115 -0.000001272 8 1 0.000015094 0.000003565 0.000003072 9 1 0.000000754 -0.000000034 0.000002017 10 1 0.000001268 0.000001317 0.000001741 11 1 -0.000007562 0.000001617 -0.000004764 12 1 0.000009339 -0.000003040 -0.000000790 13 6 0.000030032 0.000170118 -0.000036405 14 6 -0.000102738 0.000009909 0.000028880 15 6 -0.000005841 0.000041361 0.000038081 16 1 0.000015383 -0.000015010 -0.000008260 17 1 0.000002318 0.000010944 0.000000015 18 1 -0.000015976 0.000001683 -0.000004673 19 1 0.000003589 0.000025206 0.000003364 20 8 0.000098502 -0.000140926 -0.000002280 21 8 -0.000019275 -0.000094571 -0.000010327 22 1 0.000001892 0.000007417 -0.000013787 23 1 -0.000002347 0.000002065 0.000007138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170118 RMS 0.000035866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109021 RMS 0.000016923 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03911 -0.00028 0.00323 0.00352 0.00450 Eigenvalues --- 0.01338 0.01430 0.01493 0.01603 0.02274 Eigenvalues --- 0.02428 0.02515 0.02862 0.03196 0.03506 Eigenvalues --- 0.03610 0.04079 0.04362 0.04645 0.05095 Eigenvalues --- 0.05275 0.05496 0.07120 0.07239 0.07495 Eigenvalues --- 0.07590 0.07937 0.08524 0.09191 0.09469 Eigenvalues --- 0.09701 0.10268 0.10659 0.11002 0.11803 Eigenvalues --- 0.11873 0.12665 0.14572 0.18599 0.19017 Eigenvalues --- 0.23254 0.25502 0.25795 0.25887 0.28652 Eigenvalues --- 0.29165 0.29886 0.30418 0.31508 0.31916 Eigenvalues --- 0.31958 0.32776 0.34000 0.34984 0.35524 Eigenvalues --- 0.35899 0.36138 0.37587 0.38460 0.39496 Eigenvalues --- 0.41288 0.41539 0.43868 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56869 0.55578 0.17896 -0.16950 -0.15796 D82 R21 D38 D19 D71 1 0.15134 -0.12390 -0.11865 0.11719 0.11470 RFO step: Lambda0=1.118913989D-11 Lambda=-2.79848104D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06711321 RMS(Int)= 0.00300056 Iteration 2 RMS(Cart)= 0.00390819 RMS(Int)= 0.00078016 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00078013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86221 0.00000 0.00000 -0.00279 -0.00286 2.85935 R2 2.94357 0.00000 0.00000 0.00058 0.00052 2.94409 R3 2.07546 0.00000 0.00000 0.00094 0.00094 2.07640 R4 2.07631 0.00000 0.00000 0.00036 0.00036 2.07667 R5 2.61304 0.00000 0.00000 -0.00574 -0.00549 2.60755 R6 2.05774 0.00000 0.00000 -0.00034 -0.00034 2.05741 R7 4.34897 -0.00001 0.00000 0.11167 0.11145 4.46041 R8 2.66721 0.00001 0.00000 0.00021 0.00061 2.66782 R9 2.05428 0.00000 0.00000 0.00016 0.00016 2.05444 R10 2.61310 0.00001 0.00000 0.00282 0.00295 2.61605 R11 2.05428 0.00000 0.00000 -0.00081 -0.00081 2.05347 R12 2.86226 0.00000 0.00000 0.00233 0.00236 2.86461 R13 2.05780 0.00000 0.00000 -0.00008 -0.00008 2.05772 R14 4.34779 0.00001 0.00000 -0.09642 -0.09640 4.25140 R15 2.07559 0.00000 0.00000 -0.00119 -0.00119 2.07440 R16 2.07626 0.00000 0.00000 -0.00041 -0.00041 2.07586 R17 2.06662 -0.00001 0.00000 -0.00236 -0.00236 2.06426 R18 2.08725 0.00000 0.00000 0.00245 0.00245 2.08970 R19 2.68394 0.00009 0.00000 -0.02352 -0.02316 2.66078 R20 2.68490 -0.00011 0.00000 0.01654 0.01619 2.70109 R21 2.61419 0.00002 0.00000 -0.00063 -0.00099 2.61320 R22 2.04356 -0.00001 0.00000 0.00207 0.00207 2.04563 R23 2.63220 -0.00005 0.00000 0.02085 0.02125 2.65345 R24 2.04353 0.00000 0.00000 -0.00111 -0.00111 2.04242 R25 2.63223 -0.00007 0.00000 -0.00354 -0.00394 2.62829 A1 1.96920 0.00000 0.00000 -0.00038 -0.00292 1.96628 A2 1.92309 0.00000 0.00000 -0.00284 -0.00199 1.92110 A3 1.88555 0.00000 0.00000 0.00617 0.00691 1.89246 A4 1.93665 0.00000 0.00000 0.00235 0.00298 1.93963 A5 1.90551 0.00000 0.00000 -0.00095 -0.00006 1.90545 A6 1.83841 0.00000 0.00000 -0.00450 -0.00489 1.83352 A7 2.10538 0.00000 0.00000 0.01589 0.01440 2.11977 A8 2.02401 0.00000 0.00000 0.00116 0.00159 2.02560 A9 1.64470 0.00001 0.00000 -0.03350 -0.03377 1.61094 A10 2.07707 0.00000 0.00000 0.00124 0.00117 2.07824 A11 1.69887 0.00000 0.00000 -0.02189 -0.02148 1.67740 A12 1.73569 0.00000 0.00000 0.01193 0.01216 1.74785 A13 2.06886 0.00000 0.00000 0.00862 0.00832 2.07718 A14 2.09683 0.00000 0.00000 -0.00394 -0.00385 2.09298 A15 2.09025 0.00000 0.00000 -0.00113 -0.00102 2.08923 A16 2.06897 0.00000 0.00000 -0.00743 -0.00781 2.06116 A17 2.09028 0.00000 0.00000 0.00197 0.00220 2.09247 A18 2.09651 0.00000 0.00000 0.00556 0.00573 2.10223 A19 2.10672 0.00000 0.00000 -0.01806 -0.01958 2.08713 A20 2.07681 0.00001 0.00000 0.00011 0.00012 2.07692 A21 1.69843 -0.00001 0.00000 0.02590 0.02643 1.72486 A22 2.02342 0.00000 0.00000 0.00029 0.00071 2.02413 A23 1.64304 0.00001 0.00000 0.03121 0.03110 1.67413 A24 1.73668 0.00000 0.00000 -0.01537 -0.01530 1.72138 A25 1.96910 0.00000 0.00000 0.00126 -0.00127 1.96783 A26 1.93674 0.00000 0.00000 -0.00076 -0.00004 1.93670 A27 1.90565 0.00000 0.00000 -0.00044 0.00032 1.90597 A28 1.92248 0.00000 0.00000 0.00388 0.00470 1.92718 A29 1.88636 0.00000 0.00000 -0.00910 -0.00836 1.87801 A30 1.83809 0.00000 0.00000 0.00511 0.00473 1.84283 A31 1.92991 0.00001 0.00000 0.00551 0.00541 1.93532 A32 1.91247 -0.00003 0.00000 0.01674 0.01764 1.93012 A33 1.91210 -0.00001 0.00000 -0.01106 -0.01025 1.90185 A34 1.91797 0.00002 0.00000 -0.00217 -0.00159 1.91638 A35 1.91794 -0.00003 0.00000 0.00019 0.00097 1.91891 A36 1.87257 0.00004 0.00000 -0.00963 -0.01283 1.85974 A37 1.86849 -0.00001 0.00000 0.02707 0.02617 1.89466 A38 1.54528 0.00001 0.00000 0.02854 0.02878 1.57406 A39 1.78612 -0.00002 0.00000 -0.00733 -0.00568 1.78044 A40 2.22107 -0.00001 0.00000 -0.00819 -0.00884 2.21222 A41 1.90124 0.00003 0.00000 -0.01485 -0.01599 1.88525 A42 2.03254 -0.00001 0.00000 -0.00415 -0.00419 2.02835 A43 1.86826 0.00000 0.00000 -0.02750 -0.02795 1.84031 A44 1.54645 0.00001 0.00000 -0.03629 -0.03579 1.51066 A45 1.78410 -0.00001 0.00000 0.00943 0.01020 1.79429 A46 2.22091 0.00000 0.00000 0.01485 0.01379 2.23470 A47 1.90186 0.00000 0.00000 0.00446 0.00309 1.90495 A48 2.03249 0.00000 0.00000 0.01218 0.01251 2.04499 A49 1.84780 -0.00008 0.00000 -0.00715 -0.01045 1.83735 A50 1.84728 0.00000 0.00000 -0.02378 -0.02847 1.81881 D1 0.55546 0.00000 0.00000 -0.10791 -0.10791 0.44755 D2 -3.00096 -0.00001 0.00000 -0.06088 -0.06060 -3.06156 D3 -1.20923 0.00000 0.00000 -0.06448 -0.06397 -1.27320 D4 2.73068 -0.00001 0.00000 -0.10728 -0.10767 2.62301 D5 -0.82574 -0.00001 0.00000 -0.06024 -0.06036 -0.88611 D6 0.96599 0.00000 0.00000 -0.06385 -0.06373 0.90226 D7 -1.55269 -0.00001 0.00000 -0.11071 -0.11072 -1.66341 D8 1.17408 -0.00001 0.00000 -0.06367 -0.06341 1.11067 D9 2.96581 0.00000 0.00000 -0.06728 -0.06678 2.89903 D10 -0.00659 0.00000 0.00000 0.13583 0.13581 0.12922 D11 2.16038 0.00000 0.00000 0.14131 0.14103 2.30141 D12 -2.10438 0.00000 0.00000 0.14682 0.14694 -1.95744 D13 -2.17438 0.00001 0.00000 0.13805 0.13833 -2.03605 D14 -0.00741 0.00001 0.00000 0.14352 0.14355 0.13614 D15 2.01101 0.00001 0.00000 0.14903 0.14947 2.16048 D16 2.09013 0.00001 0.00000 0.14273 0.14261 2.23273 D17 -2.02608 0.00001 0.00000 0.14821 0.14782 -1.87826 D18 -0.00766 0.00000 0.00000 0.15372 0.15374 0.14608 D19 -0.58146 0.00000 0.00000 0.03084 0.03137 -0.55009 D20 2.80931 0.00000 0.00000 0.01501 0.01543 2.82475 D21 2.98733 0.00001 0.00000 -0.01772 -0.01755 2.96977 D22 0.09491 0.00000 0.00000 -0.03356 -0.03348 0.06143 D23 1.15284 0.00001 0.00000 -0.01880 -0.01913 1.13371 D24 -1.73958 0.00000 0.00000 -0.03464 -0.03506 -1.77464 D25 1.12948 0.00000 0.00000 -0.03482 -0.03438 1.09510 D26 -1.11748 0.00000 0.00000 -0.03122 -0.03181 -1.14929 D27 3.12741 0.00000 0.00000 -0.03614 -0.03717 3.09024 D28 -0.99360 0.00000 0.00000 -0.04083 -0.04013 -1.03373 D29 3.04263 0.00000 0.00000 -0.03722 -0.03756 3.00507 D30 1.00434 0.00000 0.00000 -0.04214 -0.04292 0.96141 D31 -3.10782 0.00000 0.00000 -0.03916 -0.03844 3.13693 D32 0.92840 0.00000 0.00000 -0.03555 -0.03587 0.89254 D33 -1.10989 0.00000 0.00000 -0.04047 -0.04123 -1.15112 D34 -0.00179 0.00000 0.00000 0.00500 0.00496 0.00317 D35 -2.89428 0.00000 0.00000 0.00376 0.00362 -2.89067 D36 2.89159 0.00000 0.00000 0.02035 0.02043 2.91203 D37 -0.00091 0.00000 0.00000 0.01911 0.01909 0.01819 D38 0.58067 0.00000 0.00000 0.03252 0.03195 0.61262 D39 -2.98698 0.00000 0.00000 -0.01420 -0.01439 -3.00137 D40 -1.15167 0.00000 0.00000 -0.01649 -0.01624 -1.16791 D41 -2.81093 0.00000 0.00000 0.03323 0.03276 -2.77816 D42 -0.09540 0.00000 0.00000 -0.01348 -0.01357 -0.10897 D43 1.73991 0.00000 0.00000 -0.01578 -0.01542 1.72449 D44 -0.54569 0.00000 0.00000 -0.10913 -0.10899 -0.65469 D45 -2.72048 0.00000 0.00000 -0.11203 -0.11161 -2.83209 D46 1.56313 0.00000 0.00000 -0.11512 -0.11506 1.44807 D47 3.00957 0.00000 0.00000 -0.06391 -0.06407 2.94550 D48 0.83478 0.00000 0.00000 -0.06681 -0.06668 0.76810 D49 -1.16479 0.00000 0.00000 -0.06990 -0.07014 -1.23492 D50 1.21769 -0.00001 0.00000 -0.06271 -0.06305 1.15464 D51 -0.95710 -0.00001 0.00000 -0.06561 -0.06566 -1.02276 D52 -2.95667 0.00000 0.00000 -0.06870 -0.06912 -3.02578 D53 0.99932 0.00000 0.00000 -0.04359 -0.04412 0.95521 D54 -3.03713 -0.00001 0.00000 -0.03593 -0.03560 -3.07273 D55 -0.99889 -0.00002 0.00000 -0.03416 -0.03366 -1.03255 D56 -1.12472 0.00001 0.00000 -0.03550 -0.03585 -1.16057 D57 1.12202 0.00000 0.00000 -0.02784 -0.02734 1.09468 D58 -3.12293 -0.00001 0.00000 -0.02607 -0.02539 3.13486 D59 3.11340 0.00001 0.00000 -0.04026 -0.04080 3.07260 D60 -0.92304 0.00000 0.00000 -0.03260 -0.03229 -0.95533 D61 1.11519 -0.00001 0.00000 -0.03083 -0.03035 1.08485 D62 -2.37474 -0.00001 0.00000 -0.11711 -0.11664 -2.49138 D63 1.78453 -0.00001 0.00000 -0.13336 -0.13395 1.65058 D64 -0.30013 -0.00001 0.00000 -0.12667 -0.12675 -0.42688 D65 2.37423 0.00000 0.00000 0.16267 0.16205 2.53628 D66 -1.78530 -0.00002 0.00000 0.16250 0.16279 -1.62251 D67 0.29939 0.00001 0.00000 0.15431 0.15392 0.45330 D68 -0.00327 0.00000 0.00000 0.05125 0.05116 0.04790 D69 1.77003 0.00001 0.00000 -0.01353 -0.01395 1.75607 D70 -1.92044 0.00000 0.00000 0.05149 0.05136 -1.86908 D71 -1.77526 0.00000 0.00000 -0.00589 -0.00546 -1.78072 D72 -0.00196 0.00001 0.00000 -0.07067 -0.07058 -0.07254 D73 2.59075 0.00000 0.00000 -0.00564 -0.00526 2.58549 D74 1.91606 -0.00002 0.00000 0.04902 0.04957 1.96563 D75 -2.59383 0.00000 0.00000 -0.01575 -0.01555 -2.60938 D76 -0.00111 -0.00001 0.00000 0.04927 0.04977 0.04865 D77 2.16116 -0.00001 0.00000 0.07080 0.07019 2.23135 D78 0.18707 0.00000 0.00000 0.04947 0.04957 0.23664 D79 -2.47148 -0.00001 0.00000 0.09866 0.09914 -2.37234 D80 -2.15834 -0.00001 0.00000 -0.09871 -0.09723 -2.25557 D81 -0.18522 0.00000 0.00000 -0.12353 -0.12275 -0.30797 D82 2.47401 -0.00001 0.00000 -0.06512 -0.06459 2.40942 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.309759 0.001800 NO RMS Displacement 0.067311 0.001200 NO Predicted change in Energy=-8.571046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084223 0.836589 -0.615558 2 6 0 1.142451 1.383276 0.435000 3 6 0 0.838683 0.665152 1.573431 4 6 0 0.815209 -0.744868 1.507653 5 6 0 1.104289 -1.345849 0.294521 6 6 0 2.135830 -0.720480 -0.623493 7 1 0 1.813547 1.229031 -1.605531 8 1 0 1.004467 2.463225 0.438159 9 1 0 0.413544 1.171342 2.436538 10 1 0 0.357977 -1.316887 2.310482 11 1 0 0.962606 -2.420493 0.190734 12 1 0 2.028205 -1.111833 -1.643425 13 6 0 -2.611426 -0.099287 0.131967 14 6 0 -0.692192 -0.654549 -0.869995 15 6 0 -0.762387 0.724383 -0.793292 16 1 0 -3.038008 -0.168570 1.135199 17 1 0 -0.370116 -1.240335 -1.721422 18 1 0 -0.455035 1.449100 -1.533864 19 1 0 -3.408356 -0.069765 -0.634110 20 8 0 -1.751122 -1.185904 -0.116365 21 8 0 -1.810562 1.081669 0.048184 22 1 0 3.091102 1.230090 -0.418093 23 1 0 3.126787 -1.050903 -0.283611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513102 0.000000 3 C 2.524368 1.379855 0.000000 4 C 2.935887 2.405550 1.411749 0.000000 5 C 2.559600 2.733005 2.397975 1.384354 0.000000 6 C 1.557945 2.555974 2.903282 2.507273 1.515887 7 H 1.098782 2.153586 3.372554 3.819015 3.277690 8 H 2.218589 1.088732 2.132930 3.386960 3.813088 9 H 3.495500 2.140648 1.087164 2.167031 3.376628 10 H 4.022325 3.379899 2.168595 1.086647 2.149866 11 H 3.537897 3.815845 3.383550 2.136287 1.088901 12 H 2.203633 3.366004 3.862745 3.396368 2.159634 13 C 4.846007 4.047396 3.816469 3.748482 3.922611 14 C 3.161759 3.036719 3.171044 2.816670 2.249742 15 C 2.854360 2.360349 2.858025 3.153071 2.992269 16 H 5.505701 4.513838 3.989470 3.913837 4.387636 17 H 3.400048 3.717708 3.993511 3.475257 2.499806 18 H 2.768806 2.536281 3.455946 3.959526 3.685950 19 H 5.566888 4.895320 4.842589 4.783452 4.780660 20 O 4.364578 3.908638 3.604012 3.068876 2.889252 21 O 3.958532 2.993473 3.085184 3.515816 3.801301 22 H 1.098927 2.132716 3.059202 3.576122 3.330271 23 H 2.181686 3.221680 3.410113 2.940353 2.124082 6 7 8 9 10 6 C 0.000000 7 H 2.206549 0.000000 8 H 3.541619 2.520816 0.000000 9 H 3.988615 4.278044 2.451871 0.000000 10 H 3.482051 4.892397 4.267645 2.492039 0.000000 11 H 2.220239 4.155682 4.890161 4.271578 2.465128 12 H 1.097725 2.350991 4.261698 4.946323 4.297103 13 C 4.846963 4.935962 4.442399 4.009487 3.878895 14 C 2.839511 3.219879 3.782914 3.935694 3.414232 15 C 3.242857 2.747697 2.767999 3.466177 3.880130 16 H 5.492377 5.744778 4.873789 3.924545 3.772616 17 H 2.784863 3.298420 4.502180 4.870209 4.097833 18 H 3.499777 2.280358 2.654707 4.073778 4.805275 19 H 5.582253 5.467979 5.199885 5.057285 4.940769 20 O 3.947429 4.555918 4.606182 4.093861 3.217925 21 O 4.390092 3.986309 3.159932 3.264800 3.946343 22 H 2.181618 1.744178 2.570571 3.914293 4.626250 23 H 1.098496 2.944515 4.168247 4.438386 3.803469 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 C 4.262060 5.069856 0.000000 14 C 2.642358 2.864937 2.235107 0.000000 15 C 3.719428 3.447001 2.225642 1.382847 0.000000 16 H 4.687012 5.854657 1.092358 3.124073 3.113662 17 H 2.612520 2.403027 3.124182 1.082500 2.208035 18 H 4.467403 3.568874 3.134090 2.218627 1.080800 19 H 5.031063 5.626794 1.105822 2.788397 2.767157 20 O 2.997138 4.076850 1.408023 1.404147 2.254999 21 O 4.469443 4.733828 1.429357 2.260146 1.390829 22 H 4.269417 2.848823 5.881211 4.250812 3.904599 23 H 2.604699 1.749197 5.831412 3.884011 4.305471 16 17 18 19 20 16 H 0.000000 17 H 4.052976 0.000000 18 H 4.051235 2.697304 0.000000 19 H 1.810352 3.432693 3.440728 0.000000 20 O 2.063361 2.118101 3.260735 2.064038 0.000000 21 O 2.061874 3.255472 2.115499 2.084291 2.274313 22 H 6.475720 4.447662 3.723977 6.631684 5.419889 23 H 6.387192 3.785698 4.543412 6.617671 4.882641 21 22 23 21 O 0.000000 22 H 4.926029 0.000000 23 H 5.388447 2.285232 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 2.073790 0.712777 -0.788581 2 6 0 1.182482 1.372628 0.240809 3 6 0 0.888872 0.756372 1.439985 4 6 0 0.816330 -0.652763 1.485958 5 6 0 1.048948 -1.356064 0.316474 6 6 0 2.073057 -0.841053 -0.675432 7 1 0 1.787059 1.036553 -1.798669 8 1 0 1.080833 2.453791 0.162757 9 1 0 0.506752 1.342896 2.271789 10 1 0 0.364312 -1.144040 2.343353 11 1 0 0.868394 -2.429785 0.301390 12 1 0 1.922121 -1.306345 -1.658144 13 6 0 -2.626209 0.005790 0.156916 14 6 0 -0.757261 -0.693680 -0.849801 15 6 0 -0.779007 0.688668 -0.879908 16 1 0 -3.024840 0.029880 1.173656 17 1 0 -0.480413 -1.354927 -1.660919 18 1 0 -0.469763 1.342264 -1.683219 19 1 0 -3.444139 0.004124 -0.587282 20 8 0 -1.810477 -1.126810 -0.028362 21 8 0 -1.789160 1.147367 -0.041104 22 1 0 3.098688 1.084276 -0.649970 23 1 0 3.062084 -1.179202 -0.337535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9634780 0.9903151 0.9197164 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 648.5218566847 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.017274 -0.003881 0.006951 Ang= 2.18 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) = -500.490001000 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000420963 -0.000489100 -0.000274384 2 6 -0.000516135 0.000390955 -0.000761670 3 6 0.000097387 -0.000270880 0.001117994 4 6 -0.000195298 0.000178761 -0.000377368 5 6 0.000318927 -0.000557565 0.000548096 6 6 -0.000570349 0.000524182 -0.000295275 7 1 0.000049060 -0.000077828 -0.000062936 8 1 0.000239565 0.000125046 0.000064895 9 1 -0.000485811 -0.000063078 -0.000170342 10 1 -0.000353718 0.000102055 -0.000076342 11 1 0.000119939 -0.000053324 0.000183019 12 1 -0.000141118 0.000257784 -0.000135542 13 6 0.000729522 0.006007699 0.000720706 14 6 -0.003617560 -0.000919721 0.000452916 15 6 0.001984247 0.002171735 0.001140747 16 1 0.000570599 -0.001040872 0.000298330 17 1 0.000339028 0.000106770 0.000165267 18 1 0.000129851 0.000104059 0.000110217 19 1 0.000038833 0.001271766 0.000536304 20 8 0.004027734 -0.004847690 -0.000721180 21 8 -0.003216766 -0.002759081 -0.002504397 22 1 -0.000002573 -0.000181667 0.000155590 23 1 0.000033672 0.000019994 -0.000114645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006007699 RMS 0.001396028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004066364 RMS 0.000601594 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 0.00071 0.00351 0.00412 0.00462 Eigenvalues --- 0.01337 0.01433 0.01492 0.01606 0.02272 Eigenvalues --- 0.02433 0.02515 0.02857 0.03196 0.03508 Eigenvalues --- 0.03608 0.04077 0.04361 0.04634 0.05085 Eigenvalues --- 0.05267 0.05483 0.07111 0.07240 0.07494 Eigenvalues --- 0.07595 0.07935 0.08519 0.09167 0.09479 Eigenvalues --- 0.09701 0.10231 0.10657 0.11022 0.11800 Eigenvalues --- 0.11877 0.12599 0.14547 0.18487 0.18985 Eigenvalues --- 0.23007 0.25418 0.25512 0.25812 0.28603 Eigenvalues --- 0.28661 0.29880 0.30412 0.31502 0.31823 Eigenvalues --- 0.31913 0.32776 0.33998 0.34982 0.35521 Eigenvalues --- 0.35898 0.36136 0.37423 0.38421 0.39475 Eigenvalues --- 0.41267 0.41428 0.43850 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56618 0.55818 0.17811 -0.17037 -0.15985 D82 R21 D19 D38 D44 1 0.14990 -0.12374 0.11789 -0.11776 0.11226 RFO step: Lambda0=9.464985405D-07 Lambda=-1.02637556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03914772 RMS(Int)= 0.00135621 Iteration 2 RMS(Cart)= 0.00166849 RMS(Int)= 0.00035665 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00035665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85935 0.00040 0.00000 0.00270 0.00272 2.86206 R2 2.94409 -0.00034 0.00000 -0.00154 -0.00146 2.94263 R3 2.07640 0.00002 0.00000 -0.00021 -0.00021 2.07619 R4 2.07667 -0.00004 0.00000 -0.00044 -0.00044 2.07623 R5 2.60755 0.00095 0.00000 0.00490 0.00495 2.61250 R6 2.05741 0.00009 0.00000 0.00047 0.00047 2.05787 R7 4.46041 -0.00068 0.00000 -0.07173 -0.07184 4.38857 R8 2.66782 0.00012 0.00000 -0.00063 -0.00058 2.66724 R9 2.05444 0.00003 0.00000 -0.00009 -0.00009 2.05436 R10 2.61605 0.00005 0.00000 -0.00211 -0.00211 2.61394 R11 2.05347 0.00004 0.00000 0.00061 0.00061 2.05408 R12 2.86461 0.00025 0.00000 -0.00171 -0.00166 2.86295 R13 2.05772 0.00002 0.00000 -0.00008 -0.00008 2.05765 R14 4.25140 -0.00038 0.00000 0.06152 0.06155 4.31295 R15 2.07440 0.00005 0.00000 0.00046 0.00046 2.07486 R16 2.07586 -0.00001 0.00000 0.00048 0.00048 2.07634 R17 2.06426 0.00012 0.00000 0.00156 0.00156 2.06581 R18 2.08970 -0.00036 0.00000 -0.00219 -0.00219 2.08751 R19 2.66078 0.00407 0.00000 0.02577 0.02588 2.68666 R20 2.70109 -0.00337 0.00000 -0.01923 -0.01952 2.68157 R21 2.61320 0.00135 0.00000 0.00246 0.00244 2.61564 R22 2.04563 -0.00009 0.00000 -0.00137 -0.00137 2.04426 R23 2.65345 -0.00175 0.00000 -0.01791 -0.01766 2.63579 R24 2.04242 0.00003 0.00000 0.00065 0.00065 2.04306 R25 2.62829 -0.00068 0.00000 0.00300 0.00282 2.63111 A1 1.96628 -0.00003 0.00000 0.00216 0.00179 1.96807 A2 1.92110 0.00002 0.00000 -0.00121 -0.00108 1.92002 A3 1.89246 0.00008 0.00000 -0.00164 -0.00155 1.89091 A4 1.93963 -0.00002 0.00000 -0.00194 -0.00186 1.93778 A5 1.90545 -0.00010 0.00000 0.00005 0.00019 1.90564 A6 1.83352 0.00005 0.00000 0.00261 0.00255 1.83607 A7 2.11977 -0.00005 0.00000 -0.00507 -0.00538 2.11439 A8 2.02560 0.00009 0.00000 -0.00301 -0.00294 2.02266 A9 1.61094 0.00014 0.00000 0.01585 0.01576 1.62669 A10 2.07824 0.00000 0.00000 -0.00081 -0.00090 2.07734 A11 1.67740 -0.00030 0.00000 0.01184 0.01191 1.68931 A12 1.74785 0.00009 0.00000 -0.00390 -0.00381 1.74404 A13 2.07718 -0.00013 0.00000 -0.00562 -0.00561 2.07157 A14 2.09298 0.00006 0.00000 0.00147 0.00141 2.09439 A15 2.08923 0.00005 0.00000 0.00083 0.00076 2.09000 A16 2.06116 0.00016 0.00000 0.00522 0.00521 2.06637 A17 2.09247 -0.00010 0.00000 -0.00214 -0.00212 2.09035 A18 2.10223 -0.00005 0.00000 -0.00329 -0.00329 2.09895 A19 2.08713 0.00002 0.00000 0.00974 0.00936 2.09649 A20 2.07692 0.00003 0.00000 0.00018 0.00014 2.07707 A21 1.72486 -0.00027 0.00000 -0.01680 -0.01665 1.70821 A22 2.02413 0.00006 0.00000 0.00089 0.00096 2.02509 A23 1.67413 0.00003 0.00000 -0.01388 -0.01388 1.66026 A24 1.72138 0.00001 0.00000 0.00751 0.00751 1.72889 A25 1.96783 0.00033 0.00000 0.00167 0.00134 1.96917 A26 1.93670 -0.00019 0.00000 -0.00071 -0.00060 1.93610 A27 1.90597 -0.00020 0.00000 -0.00139 -0.00130 1.90467 A28 1.92718 0.00005 0.00000 -0.00046 -0.00036 1.92682 A29 1.87801 -0.00010 0.00000 0.00262 0.00273 1.88074 A30 1.84283 0.00009 0.00000 -0.00189 -0.00194 1.84089 A31 1.93532 0.00020 0.00000 -0.00298 -0.00305 1.93227 A32 1.93012 -0.00119 0.00000 -0.01976 -0.01924 1.91087 A33 1.90185 0.00051 0.00000 0.01253 0.01297 1.91482 A34 1.91638 0.00084 0.00000 0.00252 0.00282 1.91921 A35 1.91891 -0.00135 0.00000 -0.00454 -0.00405 1.91485 A36 1.85974 0.00102 0.00000 0.01288 0.01107 1.87081 A37 1.89466 -0.00019 0.00000 -0.01771 -0.01792 1.87674 A38 1.57406 0.00029 0.00000 -0.01673 -0.01672 1.55734 A39 1.78044 -0.00106 0.00000 -0.00713 -0.00628 1.77415 A40 2.21222 -0.00041 0.00000 0.00428 0.00400 2.21622 A41 1.88525 0.00100 0.00000 0.01644 0.01570 1.90095 A42 2.02835 -0.00013 0.00000 0.00386 0.00366 2.03201 A43 1.84031 0.00010 0.00000 0.01874 0.01878 1.85909 A44 1.51066 0.00018 0.00000 0.02027 0.02037 1.53102 A45 1.79429 -0.00005 0.00000 0.00278 0.00294 1.79723 A46 2.23470 0.00003 0.00000 -0.00679 -0.00724 2.22747 A47 1.90495 -0.00035 0.00000 -0.00424 -0.00506 1.89990 A48 2.04499 0.00021 0.00000 -0.00966 -0.00953 2.03546 A49 1.83735 -0.00186 0.00000 0.00547 0.00366 1.84101 A50 1.81881 0.00048 0.00000 0.02738 0.02490 1.84371 D1 0.44755 -0.00014 0.00000 0.04225 0.04224 0.48979 D2 -3.06156 -0.00004 0.00000 0.01580 0.01586 -3.04570 D3 -1.27320 0.00014 0.00000 0.01905 0.01915 -1.25405 D4 2.62301 -0.00017 0.00000 0.04037 0.04030 2.66331 D5 -0.88611 -0.00008 0.00000 0.01393 0.01393 -0.87218 D6 0.90226 0.00010 0.00000 0.01718 0.01722 0.91948 D7 -1.66341 -0.00005 0.00000 0.04193 0.04191 -1.62149 D8 1.11067 0.00004 0.00000 0.01548 0.01554 1.12620 D9 2.89903 0.00023 0.00000 0.01873 0.01883 2.91786 D10 0.12922 -0.00016 0.00000 -0.05196 -0.05194 0.07727 D11 2.30141 0.00001 0.00000 -0.05185 -0.05188 2.24953 D12 -1.95744 -0.00011 0.00000 -0.05538 -0.05535 -2.01279 D13 -2.03605 -0.00015 0.00000 -0.05050 -0.05045 -2.08650 D14 0.13614 0.00002 0.00000 -0.05039 -0.05038 0.08576 D15 2.16048 -0.00010 0.00000 -0.05392 -0.05385 2.10663 D16 2.23273 -0.00015 0.00000 -0.05260 -0.05260 2.18013 D17 -1.87826 0.00003 0.00000 -0.05249 -0.05254 -1.93080 D18 0.14608 -0.00009 0.00000 -0.05601 -0.05601 0.09007 D19 -0.55009 0.00023 0.00000 -0.01683 -0.01674 -0.56684 D20 2.82475 0.00031 0.00000 -0.00096 -0.00088 2.82386 D21 2.96977 0.00011 0.00000 0.01087 0.01089 2.98066 D22 0.06143 0.00020 0.00000 0.02674 0.02675 0.08818 D23 1.13371 0.00019 0.00000 0.00849 0.00838 1.14209 D24 -1.77464 0.00028 0.00000 0.02436 0.02425 -1.75039 D25 1.09510 -0.00003 0.00000 0.01242 0.01268 1.10778 D26 -1.14929 -0.00014 0.00000 0.01066 0.01055 -1.13875 D27 3.09024 -0.00040 0.00000 0.01588 0.01546 3.10570 D28 -1.03373 0.00003 0.00000 0.01380 0.01405 -1.01967 D29 3.00507 -0.00007 0.00000 0.01204 0.01192 3.01699 D30 0.96141 -0.00033 0.00000 0.01726 0.01683 0.97825 D31 3.13693 0.00010 0.00000 0.01232 0.01262 -3.13363 D32 0.89254 -0.00001 0.00000 0.01055 0.01049 0.90303 D33 -1.15112 -0.00027 0.00000 0.01578 0.01540 -1.13571 D34 0.00317 0.00002 0.00000 0.00600 0.00598 0.00915 D35 -2.89067 -0.00001 0.00000 0.00738 0.00735 -2.88332 D36 2.91203 -0.00006 0.00000 -0.00975 -0.00975 2.90228 D37 0.01819 -0.00009 0.00000 -0.00837 -0.00839 0.00980 D38 0.61262 -0.00040 0.00000 -0.01891 -0.01901 0.59361 D39 -3.00137 -0.00013 0.00000 0.00650 0.00646 -2.99491 D40 -1.16791 -0.00028 0.00000 0.00510 0.00516 -1.16275 D41 -2.77816 -0.00038 0.00000 -0.02011 -0.02020 -2.79837 D42 -0.10897 -0.00011 0.00000 0.00529 0.00526 -0.10371 D43 1.72449 -0.00025 0.00000 0.00390 0.00397 1.72846 D44 -0.65469 0.00036 0.00000 0.04456 0.04459 -0.61010 D45 -2.83209 0.00032 0.00000 0.04459 0.04466 -2.78743 D46 1.44807 0.00024 0.00000 0.04562 0.04563 1.49370 D47 2.94550 0.00011 0.00000 0.02018 0.02015 2.96566 D48 0.76810 0.00007 0.00000 0.02021 0.02022 0.78832 D49 -1.23492 -0.00001 0.00000 0.02124 0.02120 -1.21372 D50 1.15464 0.00007 0.00000 0.01873 0.01869 1.17334 D51 -1.02276 0.00003 0.00000 0.01876 0.01877 -1.00400 D52 -3.02578 -0.00005 0.00000 0.01978 0.01974 -3.00604 D53 0.95521 0.00030 0.00000 0.01783 0.01764 0.97285 D54 -3.07273 -0.00008 0.00000 0.01028 0.01042 -3.06231 D55 -1.03255 -0.00026 0.00000 0.00943 0.00966 -1.02288 D56 -1.16057 0.00032 0.00000 0.01477 0.01456 -1.14601 D57 1.09468 -0.00006 0.00000 0.00722 0.00734 1.10202 D58 3.13486 -0.00024 0.00000 0.00637 0.00659 3.14145 D59 3.07260 0.00025 0.00000 0.01550 0.01527 3.08787 D60 -0.95533 -0.00013 0.00000 0.00795 0.00805 -0.94728 D61 1.08485 -0.00031 0.00000 0.00710 0.00730 1.09214 D62 -2.49138 -0.00020 0.00000 0.08169 0.08194 -2.40944 D63 1.65058 -0.00022 0.00000 0.09695 0.09655 1.74713 D64 -0.42688 0.00036 0.00000 0.09357 0.09340 -0.33348 D65 2.53628 -0.00105 0.00000 -0.12218 -0.12255 2.41372 D66 -1.62251 -0.00133 0.00000 -0.12071 -0.12059 -1.74310 D67 0.45330 -0.00048 0.00000 -0.11270 -0.11299 0.34031 D68 0.04790 -0.00009 0.00000 -0.01971 -0.01972 0.02818 D69 1.75607 0.00026 0.00000 0.02009 0.02003 1.77611 D70 -1.86908 0.00007 0.00000 -0.02988 -0.02975 -1.89883 D71 -1.78072 -0.00009 0.00000 0.01598 0.01610 -1.76462 D72 -0.07254 0.00025 0.00000 0.05577 0.05585 -0.01669 D73 2.58549 0.00006 0.00000 0.00581 0.00607 2.59156 D74 1.96563 -0.00093 0.00000 -0.02841 -0.02810 1.93753 D75 -2.60938 -0.00059 0.00000 0.01139 0.01166 -2.59772 D76 0.04865 -0.00078 0.00000 -0.03858 -0.03813 0.01053 D77 2.23135 -0.00056 0.00000 -0.05335 -0.05339 2.17797 D78 0.23664 -0.00025 0.00000 -0.03657 -0.03636 0.20028 D79 -2.37234 -0.00082 0.00000 -0.07519 -0.07484 -2.44718 D80 -2.25557 0.00062 0.00000 0.06932 0.06996 -2.18561 D81 -0.30797 0.00058 0.00000 0.09007 0.09052 -0.21745 D82 2.40942 0.00038 0.00000 0.04694 0.04746 2.45688 Item Value Threshold Converged? Maximum Force 0.004066 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.228720 0.001800 NO RMS Displacement 0.039130 0.001200 NO Predicted change in Energy=-5.948081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089990 0.837050 -0.597646 2 6 0 1.108175 1.375692 0.422027 3 6 0 0.797820 0.659943 1.563353 4 6 0 0.796286 -0.750056 1.499519 5 6 0 1.117007 -1.354437 0.297351 6 6 0 2.137743 -0.719160 -0.624477 7 1 0 1.858525 1.241548 -1.592574 8 1 0 0.964934 2.455208 0.420107 9 1 0 0.340403 1.161979 2.412208 10 1 0 0.329784 -1.325779 2.294771 11 1 0 0.985959 -2.430611 0.195892 12 1 0 2.016966 -1.097694 -1.648028 13 6 0 -2.586470 -0.077321 0.163139 14 6 0 -0.698413 -0.657195 -0.897243 15 6 0 -0.741435 0.724228 -0.822064 16 1 0 -2.916975 -0.149462 1.202661 17 1 0 -0.358571 -1.253096 -1.733690 18 1 0 -0.432022 1.436133 -1.574609 19 1 0 -3.452938 -0.057052 -0.521774 20 8 0 -1.749084 -1.183859 -0.146119 21 8 0 -1.810398 1.097717 -0.011886 22 1 0 3.088774 1.224782 -0.354286 23 1 0 3.133656 -1.054425 -0.303524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514539 0.000000 3 C 2.524081 1.382476 0.000000 4 C 2.930985 2.403553 1.411444 0.000000 5 C 2.559361 2.732988 2.400493 1.383237 0.000000 6 C 1.557174 2.558044 2.912717 2.512334 1.515007 7 H 1.098671 2.153982 3.379828 3.828300 3.295574 8 H 2.218109 1.088980 2.134927 3.386339 3.814655 9 H 3.496549 2.143821 1.087119 2.167189 3.377586 10 H 4.017739 3.378018 2.167285 1.086972 2.147144 11 H 3.539236 3.814972 3.384800 2.135342 1.088861 12 H 2.202695 3.350920 3.858571 3.393812 2.158782 13 C 4.825365 3.978527 3.735984 3.698854 3.919794 14 C 3.177690 3.022724 3.166717 2.826166 2.282312 15 C 2.842544 2.322331 2.839656 3.150848 3.004620 16 H 5.411470 4.374621 3.819023 3.773213 4.306339 17 H 3.413906 3.702565 3.983397 3.469926 2.512515 18 H 2.770181 2.522383 3.458581 3.967168 3.700136 19 H 5.615089 4.873117 4.788610 4.756236 4.820641 20 O 4.361931 3.877889 3.578914 3.061898 2.905210 21 O 3.952731 2.963717 3.078283 3.534602 3.831238 22 H 1.098695 2.132653 3.040534 3.548531 3.311324 23 H 2.180234 3.245684 3.446798 2.967643 2.125542 6 7 8 9 10 6 C 0.000000 7 H 2.204439 0.000000 8 H 3.541646 2.514431 0.000000 9 H 3.998822 4.283610 2.455799 0.000000 10 H 3.486935 4.903027 4.267745 2.490551 0.000000 11 H 2.220062 4.176690 4.891006 4.270305 2.460998 12 H 1.097967 2.345257 4.243473 4.939889 4.294679 13 C 4.832234 4.957815 4.369464 3.893683 3.821916 14 C 2.849916 3.259853 3.766854 3.916758 3.419524 15 C 3.226775 2.760634 2.729648 3.438388 3.881327 16 H 5.404920 5.705581 4.739822 3.713945 3.621860 17 H 2.783348 3.340461 4.487987 4.848672 4.087495 18 H 3.485934 2.298868 2.639866 4.070198 4.814624 19 H 5.630689 5.571770 5.168770 4.948103 4.883809 20 O 3.943628 4.581450 4.574858 4.051414 3.209327 21 O 4.389092 3.997532 3.119595 3.241343 3.971698 22 H 2.180911 1.745609 2.573777 3.900125 4.597270 23 H 1.098752 2.925594 4.188618 4.482177 3.832293 11 12 13 14 15 11 H 0.000000 12 H 2.497936 0.000000 13 C 4.278001 5.051050 0.000000 14 C 2.679003 2.851490 2.241746 0.000000 15 C 3.738065 3.407402 2.239925 1.384136 0.000000 16 H 4.631427 5.776620 1.093181 3.096677 3.097712 17 H 2.630131 2.382155 3.153402 1.081774 2.210759 18 H 4.482974 3.524658 3.154672 2.216260 1.081142 19 H 5.084549 5.680777 1.104664 2.844039 2.837750 20 O 3.025198 4.055402 1.421718 1.394802 2.261207 21 O 4.506870 4.705900 1.419027 2.258336 1.392323 22 H 4.252813 2.866432 5.845648 4.263733 3.890998 23 H 2.599213 1.748302 5.821714 3.898082 4.295208 16 17 18 19 20 16 H 0.000000 17 H 4.047912 0.000000 18 H 4.049979 2.694931 0.000000 19 H 1.808169 3.531907 3.530438 0.000000 20 O 2.062317 2.111564 3.261839 2.077000 0.000000 21 O 2.062788 3.255569 2.111053 2.071573 2.286344 22 H 6.354655 4.463947 3.732273 6.668219 5.408304 23 H 6.300610 3.778954 4.531291 6.665254 4.886991 21 22 23 21 O 0.000000 22 H 4.912766 0.000000 23 H 5.400040 2.280214 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 2.075858 0.749815 -0.743741 2 6 0 1.136984 1.369694 0.270209 3 6 0 0.842152 0.727003 1.458175 4 6 0 0.804591 -0.683850 1.474176 5 6 0 1.076019 -1.362454 0.299796 6 6 0 2.085062 -0.806181 -0.683890 7 1 0 1.825892 1.104006 -1.753267 8 1 0 1.019974 2.450760 0.211196 9 1 0 0.421529 1.287270 2.289442 10 1 0 0.347214 -1.202060 2.313088 11 1 0 0.916056 -2.438869 0.262909 12 1 0 1.925893 -1.237996 -1.680751 13 6 0 -2.597714 0.000399 0.194472 14 6 0 -0.755400 -0.686309 -0.882438 15 6 0 -0.762733 0.697806 -0.884290 16 1 0 -2.899984 -0.005062 1.245019 17 1 0 -0.454192 -1.336534 -1.692818 18 1 0 -0.457809 1.358380 -1.683998 19 1 0 -3.482683 0.004788 -0.466659 20 8 0 -1.796609 -1.142928 -0.074443 21 8 0 -1.798696 1.143405 -0.067720 22 1 0 3.090309 1.124599 -0.549947 23 1 0 3.081328 -1.148621 -0.371727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555744 0.9968086 0.9253187 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 648.9472301945 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010311 0.002947 -0.004282 Ang= -1.32 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) = -500.490520642 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000073604 0.000076837 0.000025157 2 6 -0.000165021 -0.000139732 0.000092036 3 6 -0.000006482 0.000219040 -0.000308486 4 6 -0.000147161 -0.000059059 -0.000038797 5 6 0.000263280 -0.000099545 0.000176176 6 6 0.000014512 0.000011326 0.000057863 7 1 0.000120980 0.000022003 -0.000017126 8 1 -0.000040083 -0.000016062 0.000022794 9 1 -0.000014039 -0.000003983 -0.000004778 10 1 0.000004808 0.000002596 0.000002257 11 1 0.000011822 -0.000007569 0.000021725 12 1 -0.000156915 0.000029502 0.000012469 13 6 0.000225972 -0.001300237 -0.000130009 14 6 0.000409376 0.000258174 -0.000191486 15 6 -0.000460179 -0.000671686 0.000128075 16 1 0.000082093 0.000232985 0.000068025 17 1 0.000128410 0.000005450 0.000053166 18 1 -0.000032258 -0.000087781 -0.000043891 19 1 -0.000120896 -0.000339465 0.000096812 20 8 -0.000885051 0.001122749 -0.000216516 21 8 0.000837788 0.000811721 0.000230396 22 1 -0.000019111 -0.000007735 0.000123809 23 1 0.000021758 -0.000059528 -0.000159670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300237 RMS 0.000315974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983984 RMS 0.000140163 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03912 0.00068 0.00340 0.00433 0.00512 Eigenvalues --- 0.01337 0.01435 0.01493 0.01609 0.02279 Eigenvalues --- 0.02452 0.02517 0.02862 0.03204 0.03527 Eigenvalues --- 0.03617 0.04079 0.04362 0.04645 0.05092 Eigenvalues --- 0.05275 0.05494 0.07122 0.07240 0.07495 Eigenvalues --- 0.07598 0.07942 0.08522 0.09185 0.09526 Eigenvalues --- 0.09792 0.10273 0.10659 0.11078 0.11801 Eigenvalues --- 0.11872 0.12663 0.14564 0.18567 0.19008 Eigenvalues --- 0.23323 0.25499 0.25730 0.25853 0.28637 Eigenvalues --- 0.29075 0.29884 0.30416 0.31506 0.31915 Eigenvalues --- 0.31947 0.32776 0.34004 0.34984 0.35523 Eigenvalues --- 0.35899 0.36138 0.37559 0.38450 0.39494 Eigenvalues --- 0.41284 0.41521 0.43865 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56574 0.55825 0.17875 -0.16955 -0.16128 D82 R21 D38 D19 D71 1 0.15211 -0.12387 -0.11839 0.11724 0.11376 RFO step: Lambda0=3.384696567D-07 Lambda=-1.83881267D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03445976 RMS(Int)= 0.00072696 Iteration 2 RMS(Cart)= 0.00091800 RMS(Int)= 0.00018467 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00018467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86206 -0.00005 0.00000 -0.00059 -0.00061 2.86146 R2 2.94263 0.00006 0.00000 0.00136 0.00136 2.94399 R3 2.07619 0.00000 0.00000 -0.00070 -0.00070 2.07549 R4 2.07623 0.00001 0.00000 0.00022 0.00022 2.07645 R5 2.61250 -0.00030 0.00000 -0.00054 -0.00051 2.61199 R6 2.05787 -0.00001 0.00000 -0.00020 -0.00020 2.05767 R7 4.38857 -0.00016 0.00000 -0.03738 -0.03740 4.35118 R8 2.66724 0.00007 0.00000 0.00000 0.00007 2.66731 R9 2.05436 0.00000 0.00000 -0.00004 -0.00004 2.05431 R10 2.61394 -0.00002 0.00000 -0.00019 -0.00016 2.61378 R11 2.05408 0.00000 0.00000 0.00023 0.00023 2.05431 R12 2.86295 -0.00005 0.00000 -0.00032 -0.00030 2.86265 R13 2.05765 0.00000 0.00000 0.00017 0.00017 2.05782 R14 4.31295 0.00004 0.00000 0.02730 0.02728 4.34022 R15 2.07486 -0.00001 0.00000 0.00074 0.00074 2.07559 R16 2.07634 -0.00001 0.00000 -0.00019 -0.00019 2.07615 R17 2.06581 0.00002 0.00000 0.00082 0.00082 2.06663 R18 2.08751 0.00003 0.00000 -0.00005 -0.00005 2.08746 R19 2.68666 -0.00098 0.00000 -0.00901 -0.00897 2.67769 R20 2.68157 0.00069 0.00000 0.00820 0.00827 2.68985 R21 2.61564 -0.00047 0.00000 -0.00285 -0.00300 2.61264 R22 2.04426 0.00000 0.00000 -0.00071 -0.00071 2.04355 R23 2.63579 0.00005 0.00000 -0.00250 -0.00253 2.63326 R24 2.04306 -0.00004 0.00000 0.00039 0.00039 2.04345 R25 2.63111 -0.00017 0.00000 -0.00271 -0.00272 2.62839 A1 1.96807 0.00002 0.00000 0.00205 0.00103 1.96910 A2 1.92002 0.00000 0.00000 0.00306 0.00339 1.92341 A3 1.89091 -0.00002 0.00000 -0.00577 -0.00547 1.88544 A4 1.93778 -0.00002 0.00000 -0.00137 -0.00108 1.93670 A5 1.90564 0.00002 0.00000 -0.00043 -0.00012 1.90552 A6 1.83607 0.00000 0.00000 0.00229 0.00214 1.83821 A7 2.11439 0.00003 0.00000 -0.00827 -0.00871 2.10568 A8 2.02266 -0.00001 0.00000 0.00166 0.00190 2.02456 A9 1.62669 0.00005 0.00000 0.01998 0.01986 1.64656 A10 2.07734 -0.00002 0.00000 -0.00028 -0.00027 2.07707 A11 1.68931 -0.00008 0.00000 0.00659 0.00677 1.69608 A12 1.74404 0.00001 0.00000 -0.00940 -0.00939 1.73465 A13 2.07157 0.00004 0.00000 -0.00205 -0.00222 2.06935 A14 2.09439 -0.00002 0.00000 0.00255 0.00263 2.09702 A15 2.09000 -0.00002 0.00000 -0.00010 -0.00001 2.08999 A16 2.06637 -0.00003 0.00000 0.00213 0.00195 2.06832 A17 2.09035 0.00001 0.00000 0.00019 0.00029 2.09065 A18 2.09895 0.00002 0.00000 -0.00203 -0.00195 2.09700 A19 2.09649 0.00003 0.00000 0.00999 0.00958 2.10608 A20 2.07707 -0.00001 0.00000 -0.00012 -0.00011 2.07696 A21 1.70821 -0.00013 0.00000 -0.00816 -0.00798 1.70024 A22 2.02509 0.00001 0.00000 -0.00200 -0.00179 2.02330 A23 1.66026 0.00000 0.00000 -0.01713 -0.01725 1.64301 A24 1.72889 0.00006 0.00000 0.00739 0.00740 1.73629 A25 1.96917 -0.00005 0.00000 0.00075 -0.00024 1.96893 A26 1.93610 0.00001 0.00000 0.00010 0.00037 1.93647 A27 1.90467 0.00004 0.00000 0.00147 0.00176 1.90643 A28 1.92682 0.00000 0.00000 -0.00559 -0.00527 1.92154 A29 1.88074 0.00002 0.00000 0.00604 0.00633 1.88707 A30 1.84089 -0.00001 0.00000 -0.00270 -0.00284 1.83805 A31 1.93227 -0.00004 0.00000 -0.00385 -0.00385 1.92843 A32 1.91087 0.00019 0.00000 0.00560 0.00565 1.91652 A33 1.91482 -0.00020 0.00000 -0.00909 -0.00900 1.90583 A34 1.91921 -0.00021 0.00000 -0.00231 -0.00220 1.91701 A35 1.91485 0.00035 0.00000 0.00691 0.00698 1.92184 A36 1.87081 -0.00011 0.00000 0.00294 0.00259 1.87340 A37 1.87674 0.00005 0.00000 -0.00617 -0.00636 1.87038 A38 1.55734 0.00001 0.00000 -0.00793 -0.00786 1.54948 A39 1.77415 -0.00003 0.00000 0.01466 0.01484 1.78900 A40 2.21622 0.00003 0.00000 0.00369 0.00363 2.21985 A41 1.90095 -0.00017 0.00000 -0.00150 -0.00156 1.89939 A42 2.03201 0.00012 0.00000 -0.00139 -0.00126 2.03075 A43 1.85909 0.00005 0.00000 0.00812 0.00792 1.86701 A44 1.53102 0.00005 0.00000 0.01418 0.01431 1.54534 A45 1.79723 -0.00031 0.00000 -0.01835 -0.01812 1.77911 A46 2.22747 -0.00011 0.00000 -0.00730 -0.00744 2.22003 A47 1.89990 0.00021 0.00000 0.00491 0.00486 1.90476 A48 2.03546 -0.00002 0.00000 -0.00144 -0.00132 2.03414 A49 1.84101 0.00034 0.00000 0.01107 0.01054 1.85155 A50 1.84371 -0.00025 0.00000 0.00268 0.00213 1.84584 D1 0.48979 0.00002 0.00000 0.06556 0.06554 0.55532 D2 -3.04570 0.00003 0.00000 0.04677 0.04681 -2.99890 D3 -1.25405 0.00007 0.00000 0.04667 0.04677 -1.20728 D4 2.66331 0.00000 0.00000 0.06759 0.06747 2.73078 D5 -0.87218 0.00002 0.00000 0.04880 0.04874 -0.82344 D6 0.91948 0.00006 0.00000 0.04870 0.04870 0.96817 D7 -1.62149 -0.00001 0.00000 0.06875 0.06878 -1.55271 D8 1.12620 0.00001 0.00000 0.04997 0.05005 1.17625 D9 2.91786 0.00005 0.00000 0.04987 0.05001 2.96787 D10 0.07727 -0.00005 0.00000 -0.08324 -0.08323 -0.00596 D11 2.24953 -0.00008 0.00000 -0.08999 -0.09008 2.15945 D12 -2.01279 -0.00007 0.00000 -0.09233 -0.09227 -2.10506 D13 -2.08650 -0.00005 0.00000 -0.08775 -0.08764 -2.17414 D14 0.08576 -0.00008 0.00000 -0.09449 -0.09449 -0.00873 D15 2.10663 -0.00007 0.00000 -0.09684 -0.09668 2.00995 D16 2.18013 -0.00005 0.00000 -0.08950 -0.08956 2.09057 D17 -1.93080 -0.00008 0.00000 -0.09624 -0.09640 -2.02720 D18 0.09007 -0.00007 0.00000 -0.09859 -0.09859 -0.00852 D19 -0.56684 0.00002 0.00000 -0.01416 -0.01397 -0.58081 D20 2.82386 0.00001 0.00000 -0.01592 -0.01578 2.80809 D21 2.98066 0.00001 0.00000 0.00485 0.00492 2.98558 D22 0.08818 0.00000 0.00000 0.00309 0.00311 0.09129 D23 1.14209 0.00004 0.00000 0.01198 0.01193 1.15402 D24 -1.75039 0.00003 0.00000 0.01022 0.01012 -1.74027 D25 1.10778 -0.00005 0.00000 0.01553 0.01539 1.12316 D26 -1.13875 0.00005 0.00000 0.01681 0.01658 -1.12217 D27 3.10570 0.00008 0.00000 0.01624 0.01599 3.12169 D28 -1.01967 -0.00008 0.00000 0.01952 0.01955 -1.00012 D29 3.01699 0.00002 0.00000 0.02080 0.02074 3.03773 D30 0.97825 0.00005 0.00000 0.02023 0.02016 0.99840 D31 -3.13363 -0.00004 0.00000 0.02029 0.02030 -3.11334 D32 0.90303 0.00005 0.00000 0.02158 0.02149 0.92452 D33 -1.13571 0.00008 0.00000 0.02100 0.02090 -1.11481 D34 0.00915 -0.00001 0.00000 -0.01279 -0.01279 -0.00364 D35 -2.88332 0.00000 0.00000 -0.01379 -0.01384 -2.89716 D36 2.90228 0.00000 0.00000 -0.01064 -0.01060 2.89167 D37 0.00980 0.00001 0.00000 -0.01164 -0.01165 -0.00185 D38 0.59361 -0.00003 0.00000 -0.01053 -0.01073 0.58288 D39 -2.99491 0.00005 0.00000 0.00857 0.00850 -2.98641 D40 -1.16275 0.00004 0.00000 0.01226 0.01233 -1.15042 D41 -2.79837 -0.00004 0.00000 -0.00920 -0.00935 -2.80772 D42 -0.10371 0.00004 0.00000 0.00991 0.00988 -0.09382 D43 1.72846 0.00003 0.00000 0.01360 0.01371 1.74217 D44 -0.61010 0.00008 0.00000 0.06282 0.06284 -0.54727 D45 -2.78743 0.00011 0.00000 0.06644 0.06657 -2.72087 D46 1.49370 0.00011 0.00000 0.06921 0.06920 1.56291 D47 2.96566 0.00001 0.00000 0.04391 0.04386 3.00952 D48 0.78832 0.00003 0.00000 0.04754 0.04759 0.83591 D49 -1.21372 0.00004 0.00000 0.05031 0.05023 -1.16350 D50 1.17334 -0.00006 0.00000 0.04489 0.04478 1.21812 D51 -1.00400 -0.00004 0.00000 0.04851 0.04851 -0.95548 D52 -3.00604 -0.00003 0.00000 0.05128 0.05115 -2.95490 D53 0.97285 -0.00003 0.00000 0.02036 0.02033 0.99318 D54 -3.06231 0.00002 0.00000 0.01974 0.01973 -3.04258 D55 -1.02288 0.00015 0.00000 0.01784 0.01793 -1.00495 D56 -1.14601 -0.00004 0.00000 0.01535 0.01550 -1.13050 D57 1.10202 0.00001 0.00000 0.01474 0.01490 1.11692 D58 3.14145 0.00014 0.00000 0.01284 0.01310 -3.12863 D59 3.08787 -0.00006 0.00000 0.01993 0.01994 3.10782 D60 -0.94728 -0.00001 0.00000 0.01931 0.01933 -0.92795 D61 1.09214 0.00012 0.00000 0.01742 0.01754 1.10968 D62 -2.40944 0.00027 0.00000 0.05571 0.05579 -2.35366 D63 1.74713 0.00033 0.00000 0.05835 0.05833 1.80546 D64 -0.33348 0.00008 0.00000 0.04961 0.04963 -0.28385 D65 2.41372 0.00001 0.00000 -0.04545 -0.04546 2.36826 D66 -1.74310 0.00006 0.00000 -0.05164 -0.05156 -1.79466 D67 0.34031 -0.00005 0.00000 -0.04884 -0.04875 0.29156 D68 0.02818 0.00002 0.00000 -0.02469 -0.02472 0.00346 D69 1.77611 0.00009 0.00000 -0.00216 -0.00231 1.77380 D70 -1.89883 0.00026 0.00000 -0.00969 -0.00987 -1.90870 D71 -1.76462 -0.00005 0.00000 -0.01064 -0.01056 -1.77518 D72 -0.01669 0.00001 0.00000 0.01189 0.01185 -0.00484 D73 2.59156 0.00018 0.00000 0.00436 0.00430 2.59586 D74 1.93753 -0.00006 0.00000 -0.01142 -0.01138 1.92616 D75 -2.59772 0.00001 0.00000 0.01111 0.01103 -2.58669 D76 0.01053 0.00018 0.00000 0.00358 0.00348 0.01400 D77 2.17797 -0.00010 0.00000 -0.03264 -0.03289 2.14508 D78 0.20028 -0.00008 0.00000 -0.03195 -0.03204 0.16824 D79 -2.44718 -0.00007 0.00000 -0.03448 -0.03455 -2.48173 D80 -2.18561 -0.00003 0.00000 0.02571 0.02588 -2.15973 D81 -0.21745 -0.00003 0.00000 0.02822 0.02822 -0.18924 D82 2.45688 0.00007 0.00000 0.01931 0.01918 2.47606 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.171467 0.001800 NO RMS Displacement 0.034394 0.001200 NO Predicted change in Energy=-1.069013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102305 0.843599 -0.572211 2 6 0 1.080013 1.372078 0.411906 3 6 0 0.767216 0.659071 1.553956 4 6 0 0.795747 -0.751020 1.498254 5 6 0 1.131394 -1.357713 0.301434 6 6 0 2.128604 -0.712643 -0.638897 7 1 0 1.930575 1.276699 -1.566797 8 1 0 0.919459 2.448998 0.401224 9 1 0 0.288784 1.156133 2.394081 10 1 0 0.340822 -1.332298 2.296337 11 1 0 1.015241 -2.436185 0.205414 12 1 0 1.961283 -1.064637 -1.665780 13 6 0 -2.572818 -0.063479 0.177324 14 6 0 -0.699913 -0.671228 -0.902769 15 6 0 -0.731338 0.709794 -0.845906 16 1 0 -2.855233 -0.111267 1.232764 17 1 0 -0.359246 -1.283927 -1.726157 18 1 0 -0.416596 1.403049 -1.613790 19 1 0 -3.472456 -0.052542 -0.463577 20 8 0 -1.760455 -1.176405 -0.153248 21 8 0 -1.797669 1.109064 -0.047110 22 1 0 3.091748 1.208449 -0.263549 23 1 0 3.132252 -1.069456 -0.369794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514218 0.000000 3 C 2.517359 1.382208 0.000000 4 C 2.921768 2.401772 1.411480 0.000000 5 C 2.559628 2.732508 2.401844 1.383153 0.000000 6 C 1.557892 2.559256 2.922940 2.519006 1.514848 7 H 1.098303 2.155880 3.387324 3.846299 3.327026 8 H 2.219010 1.088874 2.134434 3.385099 3.813911 9 H 3.490763 2.145156 1.087097 2.167200 3.377660 10 H 4.008231 3.378037 2.167601 1.087096 2.145994 11 H 3.541665 3.814407 3.385364 2.135273 1.088951 12 H 2.203893 3.321295 3.842351 3.386435 2.155119 13 C 4.820930 3.931797 3.684158 3.683042 3.925765 14 C 3.202560 3.011910 3.155576 2.829890 2.296747 15 C 2.849973 2.302543 2.829766 3.156114 3.010107 16 H 5.361612 4.284890 3.717354 3.716104 4.279509 17 H 3.452128 3.700965 3.975336 3.466240 2.517652 18 H 2.782577 2.518778 3.462590 3.974244 3.699481 19 H 5.647374 4.849844 4.748858 4.749128 4.846045 20 O 4.379139 3.857774 3.559865 3.072878 2.932985 21 O 3.944109 2.925906 3.056884 3.545965 3.845241 22 H 1.098811 2.128401 3.001431 3.495009 3.278319 23 H 2.182096 3.283874 3.504570 3.008364 2.130040 6 7 8 9 10 6 C 0.000000 7 H 2.204018 0.000000 8 H 3.541166 2.503946 0.000000 9 H 4.009516 4.289356 2.457790 0.000000 10 H 3.492239 4.925240 4.269013 2.490894 0.000000 11 H 2.218791 4.214745 4.890044 4.268812 2.458733 12 H 1.098356 2.343628 4.207556 4.920523 4.289045 13 C 4.815703 5.011844 4.307977 3.819716 3.819609 14 C 2.841100 3.339883 3.749476 3.896920 3.428472 15 C 3.200852 2.815465 2.702831 3.425987 3.897867 16 H 5.357555 5.715588 4.636239 3.583267 3.582858 17 H 2.774508 3.438819 4.482807 4.832204 4.083246 18 H 3.450307 2.351039 2.634262 4.076955 4.831656 19 H 5.642548 5.672453 5.127817 4.875863 4.878114 20 O 3.946608 4.651832 4.542348 4.016092 3.231120 21 O 4.368575 4.029560 3.062550 3.211684 4.003141 22 H 2.181542 1.746836 2.588382 3.862945 4.536078 23 H 1.098654 2.895045 4.227344 4.547259 3.869034 11 12 13 14 15 11 H 0.000000 12 H 2.505495 0.000000 13 C 4.301707 4.995740 0.000000 14 C 2.699054 2.796234 2.245825 0.000000 15 C 3.748733 3.327313 2.244103 1.382550 0.000000 16 H 4.630471 5.701693 1.093615 3.085362 3.083170 17 H 2.635883 2.331649 3.164274 1.081398 2.210931 18 H 4.483233 3.427315 3.163556 2.210983 1.081347 19 H 5.125303 5.656426 1.104638 2.874484 2.870725 20 O 3.069230 4.018903 1.416974 1.393462 2.257566 21 O 4.532661 4.634090 1.423405 2.259792 1.390882 22 H 4.220801 2.900193 5.822325 4.280009 3.899203 23 H 2.584676 1.746645 5.818861 3.889490 4.280157 16 17 18 19 20 16 H 0.000000 17 H 4.044786 0.000000 18 H 4.042644 2.689936 0.000000 19 H 1.806097 3.578057 3.574915 0.000000 20 O 2.062543 2.109263 3.254647 2.071309 0.000000 21 O 2.060516 3.258015 2.109094 2.080309 2.288234 22 H 6.272733 4.501168 3.764239 6.687218 5.407732 23 H 6.271865 3.751836 4.500570 6.683194 4.898664 21 22 23 21 O 0.000000 22 H 4.895214 0.000000 23 H 5.399462 2.280741 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 2.087468 0.768747 -0.709402 2 6 0 1.104652 1.367897 0.274441 3 6 0 0.809793 0.719642 1.459061 4 6 0 0.807664 -0.691761 1.473656 5 6 0 1.096604 -1.364479 0.300167 6 6 0 2.079784 -0.789087 -0.698354 7 1 0 1.896519 1.155507 -1.719464 8 1 0 0.966088 2.446223 0.213952 9 1 0 0.365764 1.268290 2.285863 10 1 0 0.363709 -1.222464 2.312129 11 1 0 0.955569 -2.443575 0.261773 12 1 0 1.876143 -1.187962 -1.701257 13 6 0 -2.582178 0.003177 0.212374 14 6 0 -0.753632 -0.698617 -0.886552 15 6 0 -0.754961 0.683880 -0.898446 16 1 0 -2.835424 0.014179 1.276207 17 1 0 -0.449191 -1.358867 -1.687057 18 1 0 -0.447937 1.330983 -1.708573 19 1 0 -3.499242 0.002012 -0.403431 20 8 0 -1.802642 -1.142422 -0.083837 21 8 0 -1.789716 1.145761 -0.091910 22 1 0 3.092589 1.126638 -0.446664 23 1 0 3.083104 -1.154070 -0.439169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534814 1.0006059 0.9288241 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 649.3776001974 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002013 0.001388 -0.001680 Ang= -0.34 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) = -500.490554841 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 0.000167236 -0.000122532 -0.000088378 2 6 -0.000060374 0.000206085 -0.000291713 3 6 0.000107372 -0.000306278 0.000548178 4 6 0.000064802 0.000104486 -0.000049227 5 6 -0.000055532 0.000077037 -0.000014276 6 6 -0.000154437 0.000030176 -0.000103466 7 1 -0.000046497 -0.000022180 0.000001566 8 1 0.000089422 0.000034799 0.000019507 9 1 -0.000032638 -0.000001942 -0.000024184 10 1 -0.000065873 0.000008482 -0.000039704 11 1 0.000022468 -0.000001348 0.000023795 12 1 0.000071910 0.000017263 -0.000032236 13 6 -0.000495685 0.002045089 0.000630408 14 6 -0.000874317 -0.000470085 -0.000116966 15 6 0.001528171 0.001073973 -0.000210240 16 1 -0.000135217 -0.000405799 0.000057658 17 1 -0.000084196 -0.000017069 -0.000038541 18 1 0.000055329 0.000093917 0.000021712 19 1 0.000206163 0.000532050 -0.000108614 20 8 0.001392747 -0.001716788 0.000202407 21 8 -0.001699561 -0.001169966 -0.000433451 22 1 -0.000003743 -0.000032311 -0.000034008 23 1 0.000002450 0.000042940 0.000079774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045089 RMS 0.000537892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001701537 RMS 0.000221166 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 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03912 -0.00031 0.00084 0.00367 0.00433 Eigenvalues --- 0.01337 0.01439 0.01493 0.01613 0.02277 Eigenvalues --- 0.02480 0.02522 0.02852 0.03204 0.03499 Eigenvalues --- 0.03623 0.04079 0.04362 0.04649 0.05094 Eigenvalues --- 0.05276 0.05497 0.07099 0.07188 0.07494 Eigenvalues --- 0.07560 0.07942 0.08520 0.09168 0.09576 Eigenvalues --- 0.09915 0.10243 0.10658 0.11137 0.11803 Eigenvalues --- 0.11874 0.12717 0.14577 0.18614 0.18995 Eigenvalues --- 0.23516 0.25498 0.25809 0.25890 0.28653 Eigenvalues --- 0.29296 0.29888 0.30419 0.31509 0.31910 Eigenvalues --- 0.31932 0.32772 0.34002 0.34984 0.35524 Eigenvalues --- 0.35899 0.36137 0.37608 0.38466 0.39500 Eigenvalues --- 0.41284 0.41543 0.43864 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56672 0.55732 0.18091 -0.16833 -0.15726 D82 R21 D38 D19 D71 1 0.14842 -0.12426 -0.11900 0.11650 0.11602 RFO step: Lambda0=7.196478536D-07 Lambda=-3.09811782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06690423 RMS(Int)= 0.00507437 Iteration 2 RMS(Cart)= 0.00603415 RMS(Int)= 0.00135102 Iteration 3 RMS(Cart)= 0.00004401 RMS(Int)= 0.00135057 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86146 0.00013 0.00000 -0.00032 -0.00004 2.86142 R2 2.94399 -0.00006 0.00000 -0.00015 0.00050 2.94449 R3 2.07549 0.00000 0.00000 0.00060 0.00060 2.07609 R4 2.07645 -0.00002 0.00000 0.00021 0.00021 2.07666 R5 2.61199 0.00046 0.00000 -0.00199 -0.00202 2.60998 R6 2.05767 0.00002 0.00000 -0.00010 -0.00010 2.05758 R7 4.35118 0.00005 0.00000 0.09670 0.09647 4.44764 R8 2.66731 -0.00010 0.00000 0.00017 0.00015 2.66746 R9 2.05431 0.00000 0.00000 0.00065 0.00065 2.05496 R10 2.61378 -0.00001 0.00000 0.00341 0.00341 2.61719 R11 2.05431 -0.00001 0.00000 0.00006 0.00006 2.05438 R12 2.86265 0.00006 0.00000 0.00098 0.00121 2.86386 R13 2.05782 0.00000 0.00000 0.00003 0.00003 2.05785 R14 4.34022 -0.00002 0.00000 -0.07832 -0.07845 4.26177 R15 2.07559 0.00001 0.00000 -0.00083 -0.00083 2.07476 R16 2.07615 0.00001 0.00000 -0.00017 -0.00017 2.07598 R17 2.06663 0.00011 0.00000 0.00478 0.00478 2.07142 R18 2.08746 -0.00010 0.00000 -0.00412 -0.00412 2.08334 R19 2.67769 0.00170 0.00000 0.02828 0.02789 2.70559 R20 2.68985 -0.00093 0.00000 -0.01140 -0.01146 2.67839 R21 2.61264 0.00071 0.00000 0.00062 0.00027 2.61291 R22 2.04355 0.00001 0.00000 0.00130 0.00130 2.04484 R23 2.63326 0.00005 0.00000 -0.00038 -0.00056 2.63270 R24 2.04345 0.00006 0.00000 -0.00268 -0.00268 2.04077 R25 2.62839 0.00072 0.00000 -0.00177 -0.00139 2.62700 A1 1.96910 -0.00003 0.00000 0.00151 0.00051 1.96961 A2 1.92341 0.00001 0.00000 -0.00333 -0.00298 1.92043 A3 1.88544 0.00002 0.00000 0.00457 0.00485 1.89029 A4 1.93670 0.00003 0.00000 0.00215 0.00249 1.93919 A5 1.90552 -0.00003 0.00000 -0.00191 -0.00165 1.90387 A6 1.83821 0.00001 0.00000 -0.00324 -0.00338 1.83483 A7 2.10568 -0.00005 0.00000 0.01122 0.01024 2.11592 A8 2.02456 0.00004 0.00000 0.00056 0.00087 2.02543 A9 1.64656 -0.00007 0.00000 -0.02663 -0.02699 1.61957 A10 2.07707 0.00000 0.00000 0.00509 0.00480 2.08186 A11 1.69608 0.00007 0.00000 -0.01878 -0.01836 1.67772 A12 1.73465 0.00002 0.00000 0.00482 0.00497 1.73962 A13 2.06935 -0.00006 0.00000 0.00294 0.00305 2.07241 A14 2.09702 0.00002 0.00000 -0.00287 -0.00293 2.09409 A15 2.08999 0.00004 0.00000 0.00150 0.00141 2.09140 A16 2.06832 0.00008 0.00000 -0.00347 -0.00333 2.06499 A17 2.09065 -0.00002 0.00000 0.00021 0.00009 2.09073 A18 2.09700 -0.00005 0.00000 0.00112 0.00103 2.09803 A19 2.10608 -0.00001 0.00000 -0.01259 -0.01367 2.09241 A20 2.07696 -0.00001 0.00000 -0.00589 -0.00624 2.07072 A21 1.70024 0.00012 0.00000 0.02854 0.02907 1.72931 A22 2.02330 0.00000 0.00000 0.00053 0.00086 2.02416 A23 1.64301 -0.00002 0.00000 0.02174 0.02140 1.66441 A24 1.73629 -0.00007 0.00000 -0.00772 -0.00761 1.72868 A25 1.96893 0.00009 0.00000 -0.00141 -0.00244 1.96649 A26 1.93647 -0.00002 0.00000 -0.00146 -0.00106 1.93541 A27 1.90643 -0.00008 0.00000 -0.00090 -0.00071 1.90572 A28 1.92154 0.00001 0.00000 0.00534 0.00565 1.92719 A29 1.88707 -0.00003 0.00000 -0.00533 -0.00501 1.88206 A30 1.83805 0.00002 0.00000 0.00394 0.00379 1.84184 A31 1.92843 0.00006 0.00000 -0.00522 -0.00533 1.92310 A32 1.91652 -0.00021 0.00000 -0.00635 -0.00472 1.91181 A33 1.90583 0.00042 0.00000 0.01304 0.01429 1.92012 A34 1.91701 0.00030 0.00000 -0.00071 0.00115 1.91816 A35 1.92184 -0.00055 0.00000 -0.00919 -0.00690 1.91494 A36 1.87340 -0.00002 0.00000 0.00886 0.00174 1.87514 A37 1.87038 -0.00013 0.00000 0.01293 0.01247 1.88286 A38 1.54948 0.00001 0.00000 0.03665 0.03698 1.58646 A39 1.78900 -0.00006 0.00000 -0.00260 -0.00040 1.78859 A40 2.21985 -0.00005 0.00000 -0.02109 -0.02109 2.19876 A41 1.89939 0.00025 0.00000 0.01106 0.00829 1.90768 A42 2.03075 -0.00012 0.00000 -0.01831 -0.01773 2.01303 A43 1.86701 -0.00001 0.00000 -0.01459 -0.01481 1.85219 A44 1.54534 -0.00004 0.00000 -0.03197 -0.03167 1.51367 A45 1.77911 0.00039 0.00000 0.02596 0.02718 1.80630 A46 2.22003 0.00014 0.00000 0.01981 0.01974 2.23977 A47 1.90476 -0.00040 0.00000 -0.00011 -0.00206 1.90270 A48 2.03414 0.00012 0.00000 -0.00659 -0.00518 2.02896 A49 1.85155 -0.00031 0.00000 0.01998 0.01031 1.86186 A50 1.84584 0.00051 0.00000 0.03613 0.02795 1.87378 D1 0.55532 -0.00002 0.00000 -0.06983 -0.06997 0.48536 D2 -2.99890 -0.00005 0.00000 -0.02517 -0.02521 -3.02411 D3 -1.20728 -0.00006 0.00000 -0.03340 -0.03333 -1.24062 D4 2.73078 0.00000 0.00000 -0.06844 -0.06862 2.66216 D5 -0.82344 -0.00003 0.00000 -0.02379 -0.02387 -0.84730 D6 0.96817 -0.00004 0.00000 -0.03201 -0.03199 0.93619 D7 -1.55271 0.00003 0.00000 -0.07150 -0.07154 -1.62425 D8 1.17625 -0.00001 0.00000 -0.02685 -0.02678 1.14947 D9 2.96787 -0.00001 0.00000 -0.03507 -0.03491 2.93296 D10 -0.00596 0.00000 0.00000 0.08697 0.08699 0.08103 D11 2.15945 0.00007 0.00000 0.09183 0.09180 2.25124 D12 -2.10506 0.00004 0.00000 0.09524 0.09537 -2.00969 D13 -2.17414 -0.00002 0.00000 0.08857 0.08864 -2.08550 D14 -0.00873 0.00005 0.00000 0.09343 0.09344 0.08471 D15 2.00995 0.00002 0.00000 0.09684 0.09702 2.10696 D16 2.09057 -0.00002 0.00000 0.09240 0.09231 2.18288 D17 -2.02720 0.00005 0.00000 0.09726 0.09711 -1.93009 D18 -0.00852 0.00002 0.00000 0.10067 0.10069 0.09216 D19 -0.58081 -0.00001 0.00000 0.02741 0.02758 -0.55322 D20 2.80809 0.00003 0.00000 0.02007 0.02035 2.82844 D21 2.98558 0.00001 0.00000 -0.01758 -0.01774 2.96785 D22 0.09129 0.00005 0.00000 -0.02492 -0.02497 0.06632 D23 1.15402 -0.00005 0.00000 -0.01326 -0.01371 1.14031 D24 -1.74027 -0.00002 0.00000 -0.02060 -0.02094 -1.76121 D25 1.12316 0.00007 0.00000 -0.02822 -0.02779 1.09538 D26 -1.12217 -0.00006 0.00000 -0.03444 -0.03493 -1.15710 D27 3.12169 -0.00021 0.00000 -0.02256 -0.02408 3.09760 D28 -1.00012 0.00013 0.00000 -0.03137 -0.03079 -1.03091 D29 3.03773 -0.00001 0.00000 -0.03758 -0.03793 2.99980 D30 0.99840 -0.00015 0.00000 -0.02571 -0.02709 0.97131 D31 -3.11334 0.00010 0.00000 -0.03282 -0.03208 3.13777 D32 0.92452 -0.00003 0.00000 -0.03903 -0.03921 0.88530 D33 -1.11481 -0.00018 0.00000 -0.02716 -0.02837 -1.14318 D34 -0.00364 0.00003 0.00000 -0.00854 -0.00855 -0.01218 D35 -2.89716 0.00002 0.00000 0.00089 0.00098 -2.89617 D36 2.89167 0.00000 0.00000 -0.00187 -0.00196 2.88972 D37 -0.00185 -0.00002 0.00000 0.00757 0.00757 0.00573 D38 0.58288 -0.00004 0.00000 0.03174 0.03150 0.61438 D39 -2.98641 -0.00007 0.00000 -0.01552 -0.01532 -3.00173 D40 -1.15042 -0.00008 0.00000 -0.00890 -0.00843 -1.15885 D41 -2.80772 -0.00002 0.00000 0.02213 0.02179 -2.78593 D42 -0.09382 -0.00005 0.00000 -0.02513 -0.02503 -0.11885 D43 1.74217 -0.00006 0.00000 -0.01851 -0.01815 1.72403 D44 -0.54727 0.00000 0.00000 -0.07397 -0.07378 -0.62104 D45 -2.72087 -0.00005 0.00000 -0.07509 -0.07490 -2.79577 D46 1.56291 -0.00007 0.00000 -0.07965 -0.07960 1.48331 D47 3.00952 0.00004 0.00000 -0.02672 -0.02662 2.98290 D48 0.83591 -0.00001 0.00000 -0.02784 -0.02774 0.80817 D49 -1.16350 -0.00003 0.00000 -0.03240 -0.03244 -1.19594 D50 1.21812 0.00012 0.00000 -0.02930 -0.02927 1.18884 D51 -0.95548 0.00007 0.00000 -0.03042 -0.03040 -0.98588 D52 -2.95490 0.00006 0.00000 -0.03498 -0.03510 -2.98999 D53 0.99318 0.00007 0.00000 -0.03475 -0.03537 0.95781 D54 -3.04258 -0.00001 0.00000 -0.04056 -0.04014 -3.08272 D55 -1.00495 -0.00013 0.00000 -0.05091 -0.04934 -1.05429 D56 -1.13050 0.00007 0.00000 -0.03090 -0.03148 -1.16198 D57 1.11692 -0.00001 0.00000 -0.03671 -0.03625 1.08067 D58 -3.12863 -0.00014 0.00000 -0.04705 -0.04545 3.10910 D59 3.10782 0.00008 0.00000 -0.03504 -0.03586 3.07196 D60 -0.92795 0.00000 0.00000 -0.04085 -0.04063 -0.96858 D61 1.10968 -0.00012 0.00000 -0.05120 -0.04983 1.05986 D62 -2.35366 -0.00037 0.00000 0.21039 0.21096 -2.14269 D63 1.80546 -0.00050 0.00000 0.22144 0.21987 2.02533 D64 -0.28385 0.00001 0.00000 0.22764 0.22649 -0.05736 D65 2.36826 -0.00016 0.00000 -0.20642 -0.20759 2.16068 D66 -1.79466 -0.00016 0.00000 -0.21031 -0.20942 -2.00408 D67 0.29156 -0.00013 0.00000 -0.21107 -0.21090 0.08066 D68 0.00346 -0.00006 0.00000 0.03825 0.03827 0.04173 D69 1.77380 -0.00005 0.00000 -0.00752 -0.00790 1.76589 D70 -1.90870 -0.00033 0.00000 0.01543 0.01508 -1.89362 D71 -1.77518 0.00006 0.00000 -0.01178 -0.01127 -1.78644 D72 -0.00484 0.00006 0.00000 -0.05755 -0.05744 -0.06228 D73 2.59586 -0.00021 0.00000 -0.03460 -0.03446 2.56140 D74 1.92616 -0.00007 0.00000 0.04644 0.04773 1.97389 D75 -2.58669 -0.00007 0.00000 0.00067 0.00156 -2.58513 D76 0.01400 -0.00034 0.00000 0.02362 0.02454 0.03854 D77 2.14508 0.00004 0.00000 -0.13787 -0.13867 2.00640 D78 0.16824 0.00011 0.00000 -0.15550 -0.15583 0.01240 D79 -2.48173 -0.00001 0.00000 -0.10203 -0.10140 -2.58314 D80 -2.15973 0.00018 0.00000 0.11813 0.11993 -2.03980 D81 -0.18924 0.00020 0.00000 0.11380 0.11519 -0.07405 D82 2.47606 -0.00001 0.00000 0.14296 0.14364 2.61970 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.428453 0.001800 NO RMS Displacement 0.069342 0.001200 NO Predicted change in Energy=-1.175188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103289 0.835389 -0.573048 2 6 0 1.102409 1.386836 0.420398 3 6 0 0.745295 0.673726 1.548002 4 6 0 0.734964 -0.736356 1.484318 5 6 0 1.070572 -1.342258 0.285000 6 6 0 2.129954 -0.722235 -0.603808 7 1 0 1.907712 1.247543 -1.572471 8 1 0 0.958207 2.465957 0.404883 9 1 0 0.268420 1.180953 2.383368 10 1 0 0.245488 -1.308852 2.268227 11 1 0 0.937709 -2.418810 0.188894 12 1 0 2.033658 -1.095220 -1.631925 13 6 0 -2.531267 -0.096988 0.217265 14 6 0 -0.678784 -0.656348 -0.962137 15 6 0 -0.736951 0.723206 -0.889465 16 1 0 -2.628505 -0.180132 1.305920 17 1 0 -0.325529 -1.234163 -1.806085 18 1 0 -0.400978 1.446976 -1.617147 19 1 0 -3.527816 -0.088706 -0.254145 20 8 0 -1.765697 -1.199626 -0.280688 21 8 0 -1.833700 1.090331 -0.118188 22 1 0 3.100963 1.206491 -0.299988 23 1 0 3.110303 -1.073579 -0.254074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514197 0.000000 3 C 2.523715 1.381140 0.000000 4 C 2.928387 2.403100 1.411558 0.000000 5 C 2.558300 2.732637 2.401078 1.384960 0.000000 6 C 1.558155 2.559888 2.914837 2.511269 1.515487 7 H 1.098620 2.153937 3.379028 3.828205 3.295159 8 H 2.219530 1.088823 2.136386 3.386713 3.811758 9 H 3.496649 2.142703 1.087439 2.168416 3.378341 10 H 4.015226 3.378687 2.167752 1.087130 2.148271 11 H 3.539625 3.816237 3.383486 2.133045 1.088969 12 H 2.203026 3.352590 3.860180 3.395050 2.159437 13 C 4.793019 3.930216 3.619492 3.561247 3.811631 14 C 3.180660 3.042803 3.177719 2.826698 2.255231 15 C 2.860012 2.353592 2.853200 3.151460 2.985406 16 H 5.191501 4.142373 3.488582 3.413815 4.009487 17 H 3.420904 3.723691 4.004573 3.492737 2.516629 18 H 2.781283 2.532860 3.453987 3.959342 3.682860 19 H 5.715330 4.906243 4.699842 4.648978 4.796587 20 O 4.381303 3.925219 3.627484 3.095670 2.895647 21 O 3.971369 2.999787 3.098542 3.535936 3.809835 22 H 1.098923 2.132065 3.041066 3.543495 3.310713 23 H 2.181738 3.246567 3.448742 2.962763 2.126804 6 7 8 9 10 6 C 0.000000 7 H 2.206291 0.000000 8 H 3.543306 2.509187 0.000000 9 H 4.001332 4.282566 2.457935 0.000000 10 H 3.484813 4.903989 4.269568 2.492572 0.000000 11 H 2.219954 4.181561 4.889583 4.268719 2.456583 12 H 1.097914 2.346899 4.241128 4.941621 4.295856 13 C 4.774105 4.971464 4.333626 3.763427 3.658610 14 C 2.832269 3.269139 3.781173 3.932591 3.422761 15 C 3.223359 2.781308 2.754284 3.454235 3.881426 16 H 5.155955 5.558836 4.547324 3.377221 3.234174 17 H 2.781536 3.346761 4.497471 4.872072 4.114810 18 H 3.483956 2.317719 2.640892 4.064847 4.807145 19 H 5.703858 5.750523 5.204328 4.793738 4.699888 20 O 3.938072 4.599051 4.618025 4.111202 3.248656 21 O 4.385405 4.017190 3.156057 3.268777 3.971659 22 H 2.180630 1.744919 2.583506 3.901840 4.590906 23 H 1.098563 2.927798 4.194528 4.485011 3.824203 11 12 13 14 15 11 H 0.000000 12 H 2.503673 0.000000 13 C 4.174381 5.025387 0.000000 14 C 2.654089 2.828173 2.266179 0.000000 15 C 3.720162 3.396203 2.262109 1.382691 0.000000 16 H 4.356295 5.586062 1.096147 3.028577 3.035409 17 H 2.641799 2.369684 3.201936 1.082085 2.200171 18 H 4.471932 3.520005 3.207339 2.220403 1.079927 19 H 5.056341 5.817332 1.102455 2.990060 2.975191 20 O 3.002553 4.033837 1.431735 1.393163 2.264113 21 O 4.482084 4.693026 1.417340 2.257647 1.390146 22 H 4.249880 2.865497 5.804190 4.265571 3.912881 23 H 2.593460 1.748744 5.744842 3.877191 4.293428 16 17 18 19 20 16 H 0.000000 17 H 4.012388 0.000000 18 H 4.019164 2.688847 0.000000 19 H 1.803031 3.738346 3.740750 0.000000 20 O 2.073917 2.098121 3.263906 2.083245 0.000000 21 O 2.067335 3.244510 2.103988 2.068488 2.296722 22 H 6.109703 4.468329 3.749177 6.754284 5.429010 23 H 6.013797 3.773522 4.532137 6.710783 4.877702 21 22 23 21 O 0.000000 22 H 4.939377 0.000000 23 H 5.398531 2.280552 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 2.101628 0.696195 -0.741470 2 6 0 1.160691 1.377658 0.229631 3 6 0 0.821792 0.788005 1.431714 4 6 0 0.757701 -0.620311 1.502660 5 6 0 1.024353 -1.348681 0.355278 6 6 0 2.070387 -0.857291 -0.625053 7 1 0 1.882630 1.020488 -1.768037 8 1 0 1.055358 2.455480 0.116755 9 1 0 0.396390 1.389788 2.231349 10 1 0 0.278436 -1.096964 2.354106 11 1 0 0.848784 -2.423344 0.366590 12 1 0 1.920849 -1.320709 -1.609074 13 6 0 -2.529709 0.027425 0.296072 14 6 0 -0.745859 -0.713271 -0.889178 15 6 0 -0.750933 0.668247 -0.945878 16 1 0 -2.587685 0.050462 1.390442 17 1 0 -0.446805 -1.381149 -1.686305 18 1 0 -0.417273 1.306773 -1.750365 19 1 0 -3.542801 0.031292 -0.138711 20 8 0 -1.824622 -1.146619 -0.121464 21 8 0 -1.802912 1.149377 -0.174930 22 1 0 3.121969 1.051139 -0.540094 23 1 0 3.050108 -1.213181 -0.278165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9377754 1.0032486 0.9337629 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 649.1113370192 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 0.021261 0.001010 0.006966 Ang= 2.57 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) = -500.490145018 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0094 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 0.000301513 0.000056725 0.000122769 2 6 -0.001043675 -0.000344941 -0.001155634 3 6 0.000550507 -0.000237001 0.000220332 4 6 -0.000616216 0.000379467 0.000160075 5 6 0.000988754 -0.000667025 0.000400071 6 6 -0.000147442 0.000529758 -0.000040343 7 1 0.000038297 -0.000078178 -0.000084459 8 1 0.000369520 0.000033892 0.000372477 9 1 0.000067237 -0.000071020 0.000081335 10 1 -0.000007438 -0.000032397 0.000086606 11 1 -0.000150706 0.000033381 -0.000465261 12 1 -0.000064969 -0.000015705 -0.000017205 13 6 0.001865158 -0.005199049 -0.002242797 14 6 -0.000674025 -0.000200020 -0.000951030 15 6 -0.001828930 -0.000644283 0.002983728 16 1 0.000168617 0.000392158 -0.000311493 17 1 0.000636235 -0.000360969 0.000546563 18 1 -0.000707342 -0.000211185 -0.000406104 19 1 0.000313284 -0.000780026 -0.000108963 20 8 -0.002688237 0.003661260 0.001524971 21 8 0.002582493 0.003659382 -0.000705370 22 1 0.000007679 0.000013451 0.000045927 23 1 0.000039689 0.000082322 -0.000056193 ------------------------------------------------------------------- Cartesian Forces: Max 0.005199049 RMS 0.001214217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004608318 RMS 0.000531332 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 4 5 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 -0.00125 0.00056 0.00376 0.00494 Eigenvalues --- 0.01337 0.01439 0.01493 0.01612 0.02275 Eigenvalues --- 0.02481 0.02526 0.02850 0.03200 0.03497 Eigenvalues --- 0.03621 0.04078 0.04362 0.04651 0.05087 Eigenvalues --- 0.05267 0.05488 0.07092 0.07187 0.07493 Eigenvalues --- 0.07559 0.07946 0.08517 0.09153 0.09575 Eigenvalues --- 0.09989 0.10270 0.10658 0.11166 0.11799 Eigenvalues --- 0.11869 0.12768 0.14569 0.18600 0.18992 Eigenvalues --- 0.23883 0.25493 0.25838 0.26165 0.28636 Eigenvalues --- 0.29794 0.29950 0.30419 0.31509 0.31914 Eigenvalues --- 0.32037 0.32773 0.34000 0.34985 0.35525 Eigenvalues --- 0.35899 0.36137 0.37774 0.38532 0.39529 Eigenvalues --- 0.41281 0.41648 0.43852 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56630 0.55782 0.17924 -0.16926 -0.15853 D82 R21 D38 D19 D71 1 0.14562 -0.12463 -0.11814 0.11721 0.11325 RFO step: Lambda0=5.754155956D-08 Lambda=-1.30642867D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06978231 RMS(Int)= 0.00314836 Iteration 2 RMS(Cart)= 0.00425100 RMS(Int)= 0.00084768 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00084766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86142 0.00000 0.00000 0.00068 0.00087 2.86229 R2 2.94449 -0.00038 0.00000 -0.00441 -0.00390 2.94059 R3 2.07609 0.00004 0.00000 0.00186 0.00186 2.07795 R4 2.07666 0.00002 0.00000 -0.00082 -0.00082 2.07585 R5 2.60998 0.00025 0.00000 0.00503 0.00487 2.61485 R6 2.05758 -0.00002 0.00000 0.00091 0.00091 2.05849 R7 4.44764 -0.00001 0.00000 -0.02361 -0.02375 4.42390 R8 2.66746 -0.00016 0.00000 -0.00179 -0.00203 2.66543 R9 2.05496 0.00000 0.00000 -0.00036 -0.00036 2.05461 R10 2.61719 0.00036 0.00000 -0.00044 -0.00051 2.61669 R11 2.05438 0.00008 0.00000 0.00013 0.00013 2.05451 R12 2.86386 0.00007 0.00000 -0.00016 0.00005 2.86390 R13 2.05785 0.00003 0.00000 -0.00026 -0.00026 2.05759 R14 4.26177 0.00013 0.00000 0.00851 0.00849 4.27026 R15 2.07476 0.00003 0.00000 -0.00101 -0.00101 2.07374 R16 2.07598 -0.00001 0.00000 0.00070 0.00070 2.07668 R17 2.07142 -0.00035 0.00000 -0.00374 -0.00374 2.06768 R18 2.08334 -0.00024 0.00000 0.00228 0.00228 2.08562 R19 2.70559 -0.00461 0.00000 -0.04717 -0.04688 2.65870 R20 2.67839 0.00223 0.00000 0.02954 0.02950 2.70789 R21 2.61291 0.00026 0.00000 0.00348 0.00303 2.61594 R22 2.04484 -0.00003 0.00000 -0.00149 -0.00149 2.04335 R23 2.63270 -0.00063 0.00000 0.00118 0.00122 2.63391 R24 2.04077 -0.00009 0.00000 0.00196 0.00196 2.04273 R25 2.62700 -0.00206 0.00000 -0.01430 -0.01442 2.61257 A1 1.96961 0.00002 0.00000 -0.00732 -0.01032 1.95929 A2 1.92043 0.00000 0.00000 -0.00507 -0.00424 1.91619 A3 1.89029 0.00003 0.00000 0.01189 0.01290 1.90319 A4 1.93919 -0.00003 0.00000 -0.00004 0.00069 1.93988 A5 1.90387 -0.00004 0.00000 0.00436 0.00538 1.90925 A6 1.83483 0.00001 0.00000 -0.00298 -0.00343 1.83140 A7 2.11592 -0.00003 0.00000 0.01332 0.01242 2.12834 A8 2.02543 -0.00012 0.00000 -0.00792 -0.00686 2.01857 A9 1.61957 0.00014 0.00000 -0.01466 -0.01554 1.60403 A10 2.08186 0.00003 0.00000 -0.00855 -0.00867 2.07320 A11 1.67772 0.00014 0.00000 -0.00327 -0.00284 1.67488 A12 1.73962 0.00003 0.00000 0.02769 0.02808 1.76770 A13 2.07241 0.00000 0.00000 0.00224 0.00148 2.07389 A14 2.09409 0.00006 0.00000 -0.00361 -0.00326 2.09083 A15 2.09140 -0.00007 0.00000 -0.00080 -0.00046 2.09094 A16 2.06499 -0.00010 0.00000 -0.00454 -0.00522 2.05978 A17 2.09073 0.00002 0.00000 0.00169 0.00200 2.09273 A18 2.09803 0.00011 0.00000 0.00615 0.00643 2.10447 A19 2.09241 0.00000 0.00000 -0.01162 -0.01242 2.07998 A20 2.07072 0.00011 0.00000 0.00842 0.00826 2.07897 A21 1.72931 -0.00003 0.00000 -0.00627 -0.00568 1.72362 A22 2.02416 -0.00002 0.00000 0.00397 0.00502 2.02917 A23 1.66441 -0.00012 0.00000 0.02029 0.01944 1.68385 A24 1.72868 -0.00005 0.00000 -0.01581 -0.01559 1.71309 A25 1.96649 0.00009 0.00000 0.00102 -0.00211 1.96437 A26 1.93541 -0.00006 0.00000 -0.00046 0.00042 1.93583 A27 1.90572 -0.00004 0.00000 -0.00110 -0.00017 1.90555 A28 1.92719 0.00000 0.00000 0.00658 0.00770 1.93489 A29 1.88206 -0.00001 0.00000 -0.00896 -0.00816 1.87389 A30 1.84184 0.00002 0.00000 0.00266 0.00220 1.84404 A31 1.92310 0.00018 0.00000 0.00127 0.00117 1.92427 A32 1.91181 -0.00017 0.00000 0.01202 0.01280 1.92461 A33 1.92012 -0.00081 0.00000 -0.02384 -0.02338 1.89674 A34 1.91816 -0.00099 0.00000 -0.00112 -0.00042 1.91774 A35 1.91494 0.00041 0.00000 0.00340 0.00442 1.91936 A36 1.87514 0.00140 0.00000 0.00840 0.00538 1.88052 A37 1.88286 0.00019 0.00000 0.00135 0.00019 1.88304 A38 1.58646 -0.00051 0.00000 -0.01736 -0.01689 1.56957 A39 1.78859 0.00026 0.00000 -0.02645 -0.02472 1.76388 A40 2.19876 0.00035 0.00000 0.02184 0.02175 2.22051 A41 1.90768 -0.00037 0.00000 -0.00852 -0.00956 1.89812 A42 2.01303 0.00009 0.00000 0.01188 0.01162 2.02465 A43 1.85219 -0.00028 0.00000 -0.00420 -0.00495 1.84725 A44 1.51367 0.00022 0.00000 -0.00284 -0.00271 1.51096 A45 1.80630 0.00017 0.00000 0.01900 0.01947 1.82576 A46 2.23977 -0.00030 0.00000 -0.01809 -0.01838 2.22139 A47 1.90270 0.00074 0.00000 0.00839 0.00785 1.91055 A48 2.02896 -0.00053 0.00000 0.00435 0.00512 2.03408 A49 1.86186 0.00006 0.00000 0.00308 -0.00099 1.86087 A50 1.87378 -0.00185 0.00000 -0.02339 -0.02737 1.84641 D1 0.48536 0.00015 0.00000 -0.10364 -0.10358 0.38177 D2 -3.02411 -0.00018 0.00000 -0.11500 -0.11473 -3.13884 D3 -1.24062 -0.00009 0.00000 -0.09259 -0.09214 -1.33276 D4 2.66216 0.00013 0.00000 -0.11296 -0.11335 2.54881 D5 -0.84730 -0.00020 0.00000 -0.12433 -0.12449 -0.97180 D6 0.93619 -0.00012 0.00000 -0.10192 -0.10190 0.83428 D7 -1.62425 0.00016 0.00000 -0.11265 -0.11259 -1.73684 D8 1.14947 -0.00017 0.00000 -0.12401 -0.12374 1.02573 D9 2.93296 -0.00008 0.00000 -0.10160 -0.10115 2.83181 D10 0.08103 -0.00008 0.00000 0.13976 0.13947 0.22050 D11 2.25124 -0.00006 0.00000 0.14882 0.14836 2.39960 D12 -2.00969 -0.00009 0.00000 0.15113 0.15117 -1.85852 D13 -2.08550 -0.00008 0.00000 0.15200 0.15218 -1.93332 D14 0.08471 -0.00006 0.00000 0.16106 0.16107 0.24577 D15 2.10696 -0.00009 0.00000 0.16337 0.16388 2.27084 D16 2.18288 -0.00005 0.00000 0.15306 0.15276 2.33564 D17 -1.93009 -0.00003 0.00000 0.16212 0.16164 -1.76845 D18 0.09216 -0.00006 0.00000 0.16443 0.16446 0.25662 D19 -0.55322 -0.00019 0.00000 0.00111 0.00165 -0.55158 D20 2.82844 -0.00017 0.00000 0.01135 0.01188 2.84032 D21 2.96785 0.00018 0.00000 0.01250 0.01257 2.98041 D22 0.06632 0.00020 0.00000 0.02274 0.02280 0.08912 D23 1.14031 0.00006 0.00000 -0.01585 -0.01639 1.12392 D24 -1.76121 0.00007 0.00000 -0.00561 -0.00616 -1.76737 D25 1.09538 -0.00015 0.00000 -0.04130 -0.04224 1.05314 D26 -1.15710 0.00014 0.00000 -0.02064 -0.02129 -1.17839 D27 3.09760 0.00063 0.00000 -0.02548 -0.02704 3.07056 D28 -1.03091 -0.00016 0.00000 -0.05209 -0.05214 -1.08305 D29 2.99980 0.00013 0.00000 -0.03143 -0.03119 2.96861 D30 0.97131 0.00062 0.00000 -0.03627 -0.03695 0.93437 D31 3.13777 -0.00024 0.00000 -0.04866 -0.04890 3.08888 D32 0.88530 0.00005 0.00000 -0.02800 -0.02795 0.85735 D33 -1.14318 0.00054 0.00000 -0.03284 -0.03371 -1.17689 D34 -0.01218 0.00019 0.00000 0.05160 0.05158 0.03940 D35 -2.89617 0.00007 0.00000 0.03651 0.03649 -2.85969 D36 2.88972 0.00019 0.00000 0.04097 0.04096 2.93067 D37 0.00573 0.00007 0.00000 0.02589 0.02586 0.03159 D38 0.61438 -0.00017 0.00000 -0.00586 -0.00639 0.60799 D39 -3.00173 0.00004 0.00000 -0.00294 -0.00305 -3.00478 D40 -1.15885 -0.00001 0.00000 -0.02280 -0.02242 -1.18127 D41 -2.78593 -0.00006 0.00000 0.00860 0.00812 -2.77781 D42 -0.11885 0.00015 0.00000 0.01152 0.01146 -0.10739 D43 1.72403 0.00010 0.00000 -0.00834 -0.00791 1.71612 D44 -0.62104 0.00007 0.00000 -0.09873 -0.09873 -0.71977 D45 -2.79577 0.00009 0.00000 -0.10390 -0.10361 -2.89938 D46 1.48331 0.00007 0.00000 -0.10553 -0.10569 1.37762 D47 2.98290 -0.00016 0.00000 -0.10289 -0.10301 2.87989 D48 0.80817 -0.00015 0.00000 -0.10806 -0.10790 0.70028 D49 -1.19594 -0.00017 0.00000 -0.10969 -0.10997 -1.30590 D50 1.18884 -0.00004 0.00000 -0.09640 -0.09662 1.09222 D51 -0.98588 -0.00002 0.00000 -0.10157 -0.10151 -1.08739 D52 -2.98999 -0.00004 0.00000 -0.10319 -0.10358 -3.09358 D53 0.95781 -0.00009 0.00000 -0.04686 -0.04681 0.91100 D54 -3.08272 0.00012 0.00000 -0.03012 -0.03027 -3.11300 D55 -1.05429 0.00012 0.00000 -0.02563 -0.02507 -1.07936 D56 -1.16198 -0.00006 0.00000 -0.03851 -0.03751 -1.19949 D57 1.08067 0.00015 0.00000 -0.02178 -0.02097 1.05970 D58 3.10910 0.00015 0.00000 -0.01728 -0.01576 3.09334 D59 3.07196 0.00000 0.00000 -0.04425 -0.04399 3.02796 D60 -0.96858 0.00021 0.00000 -0.02751 -0.02745 -0.99603 D61 1.05986 0.00021 0.00000 -0.02302 -0.02225 1.03761 D62 -2.14269 -0.00003 0.00000 -0.12715 -0.12700 -2.26969 D63 2.02533 0.00048 0.00000 -0.13568 -0.13645 1.88887 D64 -0.05736 -0.00027 0.00000 -0.14411 -0.14475 -0.20211 D65 2.16068 0.00039 0.00000 0.15155 0.15089 2.31156 D66 -2.00408 0.00036 0.00000 0.14001 0.14031 -1.86377 D67 0.08066 0.00022 0.00000 0.14552 0.14552 0.22618 D68 0.04173 0.00015 0.00000 0.05977 0.05975 0.10148 D69 1.76589 0.00008 0.00000 0.04491 0.04465 1.81055 D70 -1.89362 -0.00023 0.00000 0.03631 0.03630 -1.85732 D71 -1.78644 0.00049 0.00000 0.07048 0.07102 -1.71542 D72 -0.06228 0.00042 0.00000 0.05563 0.05592 -0.00636 D73 2.56140 0.00011 0.00000 0.04703 0.04757 2.60896 D74 1.97389 0.00037 0.00000 0.02564 0.02680 2.00069 D75 -2.58513 0.00030 0.00000 0.01078 0.01170 -2.57343 D76 0.03854 -0.00001 0.00000 0.00218 0.00335 0.04189 D77 2.00640 0.00041 0.00000 0.07432 0.07418 2.08058 D78 0.01240 0.00022 0.00000 0.08899 0.08919 0.10159 D79 -2.58314 -0.00002 0.00000 0.04450 0.04545 -2.53769 D80 -2.03980 -0.00007 0.00000 -0.09943 -0.09759 -2.13739 D81 -0.07405 -0.00002 0.00000 -0.09181 -0.09052 -0.16457 D82 2.61970 -0.00027 0.00000 -0.10696 -0.10587 2.51384 Item Value Threshold Converged? Maximum Force 0.004608 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.333889 0.001800 NO RMS Displacement 0.070003 0.001200 NO Predicted change in Energy=-8.335022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072321 0.818756 -0.628204 2 6 0 1.135386 1.380332 0.421068 3 6 0 0.800486 0.668888 1.559647 4 6 0 0.739663 -0.738503 1.488808 5 6 0 1.066612 -1.344007 0.287210 6 6 0 2.153109 -0.734351 -0.575704 7 1 0 1.765937 1.166567 -1.625341 8 1 0 1.035108 2.464959 0.431837 9 1 0 0.367058 1.186274 2.412034 10 1 0 0.234261 -1.299262 2.271192 11 1 0 0.903267 -2.414283 0.171554 12 1 0 2.135555 -1.161922 -1.586205 13 6 0 -2.557530 -0.127503 0.179161 14 6 0 -0.679209 -0.617827 -0.950174 15 6 0 -0.750894 0.758281 -0.818044 16 1 0 -2.780325 -0.239954 1.244486 17 1 0 -0.307557 -1.174985 -1.799083 18 1 0 -0.442331 1.502175 -1.539084 19 1 0 -3.492995 -0.097837 -0.405732 20 8 0 -1.749334 -1.190182 -0.264653 21 8 0 -1.823173 1.088319 -0.010182 22 1 0 3.074841 1.241457 -0.476675 23 1 0 3.119459 -1.031256 -0.144808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514657 0.000000 3 C 2.535096 1.383717 0.000000 4 C 2.946655 2.405437 1.410485 0.000000 5 C 2.554795 2.728492 2.396177 1.384691 0.000000 6 C 1.556093 2.549745 2.891088 2.502010 1.515512 7 H 1.099602 2.151994 3.365104 3.792157 3.232629 8 H 2.215735 1.089306 2.133746 3.386243 3.811840 9 H 3.505144 2.142879 1.087250 2.167014 3.377362 10 H 4.033728 3.378640 2.168069 1.087201 2.151974 11 H 3.529708 3.809887 3.382795 2.137793 1.088829 12 H 2.201103 3.390065 3.876939 3.403455 2.164597 13 C 4.794035 3.996213 3.717022 3.599998 3.824391 14 C 3.120633 3.027490 3.185017 2.824251 2.259723 15 C 2.830237 2.341025 2.840454 3.127889 2.990740 16 H 5.308108 4.316959 3.707766 3.563504 4.115123 17 H 3.318099 3.679783 3.988570 3.478134 2.503903 18 H 2.760478 2.519173 3.441089 3.947895 3.703108 19 H 5.644677 4.928539 4.783781 4.681360 4.777356 20 O 4.332788 3.924203 3.644968 3.077946 2.873633 21 O 3.953414 3.004050 3.086077 3.486027 3.788866 22 H 1.098491 2.141661 3.105982 3.638189 3.361715 23 H 2.180072 3.173723 3.342647 2.901350 2.120998 6 7 8 9 10 6 C 0.000000 7 H 2.205704 0.000000 8 H 3.535625 2.540061 0.000000 9 H 3.975595 4.272896 2.450001 0.000000 10 H 3.479356 4.858941 4.265436 2.493063 0.000000 11 H 2.223211 4.098233 4.887957 4.274492 2.469679 12 H 1.097378 2.357968 4.293919 4.962613 4.302707 13 C 4.809179 4.860372 4.437539 3.907039 3.680178 14 C 2.859340 3.101395 3.788456 3.956501 3.417013 15 C 3.274127 2.674484 2.768529 3.444764 3.840233 16 H 5.281694 5.557221 4.747049 3.647371 3.356187 17 H 2.783108 3.132480 4.475370 4.874850 4.108059 18 H 3.558997 2.235290 2.644675 4.045520 4.777450 19 H 5.684411 5.544595 5.270025 4.948612 4.743604 20 O 3.941268 4.445545 4.647394 4.158283 3.221344 21 O 4.410528 3.936568 3.203168 3.267084 3.890790 22 H 2.182479 1.743064 2.546146 3.959769 4.698395 23 H 1.098934 2.975639 4.111029 4.362407 3.772698 11 12 13 14 15 11 H 0.000000 12 H 2.485288 0.000000 13 C 4.148076 5.119726 0.000000 14 C 2.643815 2.936574 2.245864 0.000000 15 C 3.712238 3.550893 2.245655 1.384294 0.000000 16 H 4.409959 5.747061 1.094167 3.061701 3.060897 17 H 2.623998 2.452404 3.173806 1.081294 2.212804 18 H 4.480575 3.707443 3.175261 2.212992 1.080966 19 H 5.002629 5.848621 1.103664 2.912765 2.902078 20 O 2.953810 4.103616 1.406925 1.393807 2.258236 21 O 4.442378 4.818606 1.432954 2.259020 1.382515 22 H 4.301205 2.808834 5.833333 4.215925 3.871206 23 H 2.631417 1.750076 5.757598 3.905050 4.316864 16 17 18 19 20 16 H 0.000000 17 H 4.031399 0.000000 18 H 4.031065 2.693130 0.000000 19 H 1.803141 3.639875 3.626441 0.000000 20 O 2.059946 2.105571 3.252878 2.062395 0.000000 21 O 2.062679 3.258804 2.101318 2.086081 2.293856 22 H 6.280122 4.362175 3.683366 6.703373 5.406523 23 H 6.112589 3.808113 4.587878 6.683106 4.872861 21 22 23 21 O 0.000000 22 H 4.922560 0.000000 23 H 5.379622 2.297249 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 2.064750 0.674854 -0.800343 2 6 0 1.184755 1.371324 0.216870 3 6 0 0.864625 0.787470 1.429843 4 6 0 0.752212 -0.616775 1.500029 5 6 0 1.016170 -1.348476 0.354469 6 6 0 2.092933 -0.867702 -0.597484 7 1 0 1.736528 0.935334 -1.816978 8 1 0 1.122902 2.454877 0.123734 9 1 0 0.479197 1.401591 2.240036 10 1 0 0.254777 -1.078954 2.349119 11 1 0 0.811603 -2.417906 0.350003 12 1 0 2.025614 -1.390680 -1.559877 13 6 0 -2.564779 -0.010783 0.238946 14 6 0 -0.744801 -0.680138 -0.893992 15 6 0 -0.763718 0.704025 -0.896038 16 1 0 -2.754516 -0.010347 1.316537 17 1 0 -0.422346 -1.331114 -1.694897 18 1 0 -0.454365 1.361825 -1.696093 19 1 0 -3.518240 -0.002528 -0.316859 20 8 0 -1.810023 -1.141720 -0.122666 21 8 0 -1.795313 1.151883 -0.091935 22 1 0 3.086067 1.071713 -0.722256 23 1 0 3.062586 -1.157909 -0.169456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517618 1.0014933 0.9309761 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 649.6522870116 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001512 -0.001522 0.000230 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) = -500.489970999 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.000321865 -0.000947145 -0.000042386 2 6 0.000143963 0.000515339 0.000952934 3 6 0.000241662 0.000608317 -0.000779469 4 6 0.000081198 -0.000334320 -0.000124153 5 6 -0.000069706 -0.000887716 0.000269749 6 6 0.000141090 0.000860706 -0.000211277 7 1 0.000455582 -0.000083364 -0.000079540 8 1 -0.000614553 -0.000098920 -0.000237874 9 1 -0.000031172 0.000061810 -0.000044973 10 1 0.000167738 -0.000020003 -0.000044603 11 1 0.000191177 -0.000014611 0.000304184 12 1 -0.000425926 0.000179501 -0.000085053 13 6 -0.003285502 0.007012997 0.002797848 14 6 0.001351630 0.001170670 0.000836347 15 6 0.002851765 0.000380889 -0.003691975 16 1 -0.000258470 -0.000603759 0.000175043 17 1 -0.000644448 0.000435591 -0.000504163 18 1 0.000076853 0.000138605 0.000189414 19 1 -0.000033020 0.001230641 -0.000275348 20 8 0.002809624 -0.005039354 -0.000771649 21 8 -0.003167152 -0.004441067 0.000932001 22 1 0.000148626 -0.000364603 0.000683619 23 1 0.000190907 0.000239795 -0.000248678 ------------------------------------------------------------------- Cartesian Forces: Max 0.007012997 RMS 0.001560187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006183396 RMS 0.000718654 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 -0.00006 0.00085 0.00376 0.00516 Eigenvalues --- 0.01337 0.01440 0.01494 0.01612 0.02276 Eigenvalues --- 0.02482 0.02528 0.02852 0.03204 0.03497 Eigenvalues --- 0.03614 0.04074 0.04363 0.04668 0.05087 Eigenvalues --- 0.05267 0.05487 0.07087 0.07183 0.07493 Eigenvalues --- 0.07558 0.07944 0.08516 0.09129 0.09579 Eigenvalues --- 0.10040 0.10254 0.10657 0.11197 0.11796 Eigenvalues --- 0.11869 0.12736 0.14535 0.18457 0.18976 Eigenvalues --- 0.23832 0.25464 0.25716 0.25967 0.28569 Eigenvalues --- 0.29570 0.29891 0.30410 0.31498 0.31907 Eigenvalues --- 0.31959 0.32773 0.33999 0.34984 0.35524 Eigenvalues --- 0.35899 0.36136 0.37738 0.38519 0.39520 Eigenvalues --- 0.41241 0.41545 0.43843 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56551 0.55827 0.18097 -0.16885 -0.15695 D82 R21 D19 D38 D71 1 0.14605 -0.12412 0.11825 -0.11705 0.11316 RFO step: Lambda0=1.130135590D-06 Lambda=-9.16246329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04740230 RMS(Int)= 0.00192426 Iteration 2 RMS(Cart)= 0.00245502 RMS(Int)= 0.00057965 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00057965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86229 0.00013 0.00000 0.00019 0.00027 2.86256 R2 2.94059 -0.00084 0.00000 -0.00104 -0.00080 2.93979 R3 2.07795 -0.00008 0.00000 -0.00113 -0.00113 2.07682 R4 2.07585 0.00009 0.00000 0.00045 0.00045 2.07630 R5 2.61485 -0.00074 0.00000 -0.00271 -0.00273 2.61211 R6 2.05849 -0.00004 0.00000 -0.00058 -0.00058 2.05790 R7 4.42390 0.00003 0.00000 -0.02657 -0.02651 4.39739 R8 2.66543 0.00045 0.00000 0.00156 0.00147 2.66690 R9 2.05461 0.00001 0.00000 -0.00032 -0.00032 2.05428 R10 2.61669 -0.00026 0.00000 -0.00145 -0.00151 2.61517 R11 2.05451 -0.00010 0.00000 -0.00048 -0.00048 2.05403 R12 2.86390 0.00036 0.00000 0.00035 0.00044 2.86434 R13 2.05759 -0.00005 0.00000 -0.00020 -0.00020 2.05738 R14 4.27026 0.00048 0.00000 0.02103 0.02088 4.29113 R15 2.07374 0.00001 0.00000 0.00055 0.00055 2.07429 R16 2.07668 0.00001 0.00000 -0.00023 -0.00023 2.07646 R17 2.06768 0.00028 0.00000 -0.00193 -0.00193 2.06575 R18 2.08562 0.00021 0.00000 0.00295 0.00295 2.08857 R19 2.65870 0.00618 0.00000 0.03116 0.03096 2.68966 R20 2.70789 -0.00319 0.00000 -0.02783 -0.02771 2.68018 R21 2.61594 -0.00056 0.00000 -0.00126 -0.00133 2.61461 R22 2.04335 -0.00005 0.00000 0.00110 0.00110 2.04445 R23 2.63391 0.00204 0.00000 0.00523 0.00521 2.63912 R24 2.04273 -0.00001 0.00000 0.00015 0.00015 2.04288 R25 2.61257 0.00270 0.00000 0.01671 0.01676 2.62933 A1 1.95929 0.00032 0.00000 0.00869 0.00768 1.96697 A2 1.91619 0.00006 0.00000 0.00288 0.00313 1.91931 A3 1.90319 -0.00009 0.00000 -0.00889 -0.00849 1.89470 A4 1.93988 -0.00027 0.00000 -0.00303 -0.00274 1.93714 A5 1.90925 -0.00020 0.00000 -0.00443 -0.00413 1.90512 A6 1.83140 0.00017 0.00000 0.00417 0.00402 1.83542 A7 2.12834 -0.00031 0.00000 -0.00905 -0.00938 2.11896 A8 2.01857 0.00033 0.00000 0.00410 0.00453 2.02310 A9 1.60403 -0.00004 0.00000 0.01693 0.01661 1.62064 A10 2.07320 0.00003 0.00000 0.00286 0.00278 2.07597 A11 1.67488 0.00006 0.00000 0.00237 0.00267 1.67755 A12 1.76770 -0.00015 0.00000 -0.01462 -0.01458 1.75312 A13 2.07389 0.00021 0.00000 0.00004 -0.00007 2.07382 A14 2.09083 -0.00015 0.00000 0.00170 0.00176 2.09259 A15 2.09094 -0.00005 0.00000 -0.00162 -0.00156 2.08938 A16 2.05978 -0.00004 0.00000 0.00526 0.00511 2.06488 A17 2.09273 0.00007 0.00000 -0.00209 -0.00201 2.09072 A18 2.10447 -0.00005 0.00000 -0.00362 -0.00354 2.10093 A19 2.07998 -0.00025 0.00000 0.00842 0.00799 2.08797 A20 2.07897 0.00001 0.00000 -0.00114 -0.00118 2.07779 A21 1.72362 -0.00012 0.00000 -0.01267 -0.01248 1.71115 A22 2.02917 0.00021 0.00000 -0.00046 -0.00010 2.02907 A23 1.68385 -0.00006 0.00000 -0.01239 -0.01265 1.67120 A24 1.71309 0.00023 0.00000 0.01043 0.01055 1.72364 A25 1.96437 0.00007 0.00000 0.00499 0.00397 1.96834 A26 1.93583 -0.00009 0.00000 -0.00026 0.00000 1.93584 A27 1.90555 -0.00022 0.00000 -0.00356 -0.00322 1.90233 A28 1.93489 0.00004 0.00000 -0.00525 -0.00484 1.93005 A29 1.87389 0.00009 0.00000 0.00409 0.00431 1.87820 A30 1.84404 0.00010 0.00000 -0.00020 -0.00036 1.84369 A31 1.92427 0.00003 0.00000 0.00725 0.00717 1.93144 A32 1.92461 0.00004 0.00000 -0.01270 -0.01194 1.91267 A33 1.89674 0.00115 0.00000 0.01568 0.01650 1.91324 A34 1.91774 0.00125 0.00000 0.00142 0.00205 1.91979 A35 1.91936 -0.00092 0.00000 -0.00142 -0.00094 1.91841 A36 1.88052 -0.00160 0.00000 -0.01051 -0.01331 1.86721 A37 1.88304 0.00009 0.00000 -0.00225 -0.00227 1.88077 A38 1.56957 0.00025 0.00000 0.00336 0.00328 1.57285 A39 1.76388 0.00008 0.00000 -0.00114 -0.00089 1.76299 A40 2.22051 -0.00047 0.00000 -0.00912 -0.00901 2.21150 A41 1.89812 0.00016 0.00000 0.00322 0.00242 1.90054 A42 2.02465 0.00007 0.00000 0.00603 0.00673 2.03137 A43 1.84725 0.00012 0.00000 0.00856 0.00797 1.85521 A44 1.51096 -0.00006 0.00000 0.01362 0.01359 1.52456 A45 1.82576 0.00000 0.00000 -0.02782 -0.02674 1.79902 A46 2.22139 0.00038 0.00000 0.00954 0.00967 2.23105 A47 1.91055 -0.00063 0.00000 -0.01132 -0.01220 1.89834 A48 2.03408 0.00026 0.00000 0.00385 0.00429 2.03837 A49 1.86087 -0.00029 0.00000 -0.01734 -0.02086 1.84001 A50 1.84641 0.00238 0.00000 0.00050 -0.00321 1.84320 D1 0.38177 0.00012 0.00000 0.05923 0.05920 0.44098 D2 -3.13884 0.00025 0.00000 0.05404 0.05407 -3.08477 D3 -1.33276 0.00011 0.00000 0.04679 0.04684 -1.28592 D4 2.54881 0.00004 0.00000 0.06364 0.06351 2.61232 D5 -0.97180 0.00017 0.00000 0.05845 0.05838 -0.91342 D6 0.83428 0.00003 0.00000 0.05119 0.05114 0.88543 D7 -1.73684 0.00022 0.00000 0.06527 0.06529 -1.67155 D8 1.02573 0.00035 0.00000 0.06008 0.06016 1.08589 D9 2.83181 0.00021 0.00000 0.05283 0.05292 2.88474 D10 0.22050 -0.00018 0.00000 -0.08037 -0.08053 0.13997 D11 2.39960 -0.00013 0.00000 -0.08373 -0.08392 2.31567 D12 -1.85852 -0.00019 0.00000 -0.08624 -0.08627 -1.94478 D13 -1.93332 -0.00029 0.00000 -0.08825 -0.08823 -2.02155 D14 0.24577 -0.00024 0.00000 -0.09161 -0.09162 0.15415 D15 2.27084 -0.00030 0.00000 -0.09413 -0.09397 2.17688 D16 2.33564 -0.00022 0.00000 -0.08895 -0.08910 2.24654 D17 -1.76845 -0.00017 0.00000 -0.09231 -0.09249 -1.86094 D18 0.25662 -0.00023 0.00000 -0.09482 -0.09483 0.16179 D19 -0.55158 0.00006 0.00000 -0.00702 -0.00683 -0.55841 D20 2.84032 0.00004 0.00000 -0.00734 -0.00715 2.83316 D21 2.98041 -0.00013 0.00000 -0.00182 -0.00181 2.97861 D22 0.08912 -0.00015 0.00000 -0.00215 -0.00213 0.08699 D23 1.12392 0.00000 0.00000 0.01312 0.01294 1.13686 D24 -1.76737 -0.00002 0.00000 0.01279 0.01261 -1.75476 D25 1.05314 0.00005 0.00000 0.02250 0.02247 1.07561 D26 -1.17839 -0.00035 0.00000 0.00699 0.00660 -1.17179 D27 3.07056 -0.00061 0.00000 0.00120 0.00051 3.07107 D28 -1.08305 0.00037 0.00000 0.02894 0.02915 -1.05391 D29 2.96861 -0.00003 0.00000 0.01343 0.01327 2.98188 D30 0.93437 -0.00029 0.00000 0.00765 0.00719 0.94155 D31 3.08888 0.00036 0.00000 0.02877 0.02896 3.11783 D32 0.85735 -0.00004 0.00000 0.01326 0.01308 0.87043 D33 -1.17689 -0.00030 0.00000 0.00748 0.00699 -1.16990 D34 0.03940 -0.00014 0.00000 -0.01715 -0.01713 0.02226 D35 -2.85969 -0.00006 0.00000 -0.01466 -0.01465 -2.87434 D36 2.93067 -0.00013 0.00000 -0.01634 -0.01633 2.91434 D37 0.03159 -0.00006 0.00000 -0.01385 -0.01384 0.01775 D38 0.60799 0.00003 0.00000 -0.00938 -0.00957 0.59842 D39 -3.00478 0.00003 0.00000 0.00634 0.00630 -2.99847 D40 -1.18127 0.00024 0.00000 0.01055 0.01077 -1.17049 D41 -2.77781 -0.00003 0.00000 -0.01165 -0.01184 -2.78965 D42 -0.10739 -0.00003 0.00000 0.00407 0.00403 -0.10336 D43 1.71612 0.00018 0.00000 0.00827 0.00850 1.72462 D44 -0.71977 0.00015 0.00000 0.06367 0.06366 -0.65611 D45 -2.89938 0.00018 0.00000 0.06430 0.06440 -2.83498 D46 1.37762 -0.00002 0.00000 0.06497 0.06493 1.44255 D47 2.87989 0.00020 0.00000 0.04866 0.04858 2.92847 D48 0.70028 0.00022 0.00000 0.04929 0.04933 0.74961 D49 -1.30590 0.00003 0.00000 0.04996 0.04986 -1.25605 D50 1.09222 -0.00009 0.00000 0.04347 0.04331 1.13553 D51 -1.08739 -0.00006 0.00000 0.04410 0.04406 -1.04334 D52 -3.09358 -0.00025 0.00000 0.04477 0.04458 -3.04899 D53 0.91100 0.00017 0.00000 0.02909 0.02895 0.93994 D54 -3.11300 -0.00021 0.00000 0.02002 0.01995 -3.09304 D55 -1.07936 -0.00008 0.00000 0.02682 0.02747 -1.05189 D56 -1.19949 0.00046 0.00000 0.02628 0.02635 -1.17314 D57 1.05970 0.00008 0.00000 0.01721 0.01736 1.07706 D58 3.09334 0.00021 0.00000 0.02401 0.02488 3.11821 D59 3.02796 0.00021 0.00000 0.02738 0.02720 3.05516 D60 -0.99603 -0.00017 0.00000 0.01831 0.01820 -0.97783 D61 1.03761 -0.00004 0.00000 0.02510 0.02572 1.06333 D62 -2.26969 -0.00015 0.00000 -0.14380 -0.14325 -2.41294 D63 1.88887 -0.00104 0.00000 -0.14550 -0.14574 1.74313 D64 -0.20211 0.00031 0.00000 -0.13829 -0.13785 -0.33995 D65 2.31156 -0.00028 0.00000 0.12522 0.12476 2.43632 D66 -1.86377 -0.00008 0.00000 0.14303 0.14351 -1.72027 D67 0.22618 -0.00006 0.00000 0.13761 0.13752 0.36371 D68 0.10148 -0.00032 0.00000 -0.03476 -0.03487 0.06661 D69 1.81055 -0.00015 0.00000 -0.00617 -0.00633 1.80421 D70 -1.85732 -0.00010 0.00000 -0.00185 -0.00261 -1.85994 D71 -1.71542 -0.00050 0.00000 -0.03262 -0.03269 -1.74812 D72 -0.00636 -0.00032 0.00000 -0.00403 -0.00415 -0.01051 D73 2.60896 -0.00028 0.00000 0.00029 -0.00043 2.60853 D74 2.00069 -0.00011 0.00000 -0.03565 -0.03586 1.96483 D75 -2.57343 0.00006 0.00000 -0.00706 -0.00732 -2.58075 D76 0.04189 0.00011 0.00000 -0.00274 -0.00361 0.03829 D77 2.08058 -0.00018 0.00000 0.08493 0.08399 2.16457 D78 0.10159 -0.00038 0.00000 0.08680 0.08607 0.18766 D79 -2.53769 0.00016 0.00000 0.08965 0.08892 -2.44877 D80 -2.13739 -0.00029 0.00000 -0.07550 -0.07573 -2.21313 D81 -0.16457 -0.00043 0.00000 -0.08436 -0.08454 -0.24911 D82 2.51384 -0.00031 0.00000 -0.07798 -0.07874 2.43510 Item Value Threshold Converged? Maximum Force 0.006183 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.264310 0.001800 NO RMS Displacement 0.047445 0.001200 NO Predicted change in Energy=-5.985307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083294 0.827193 -0.616543 2 6 0 1.124354 1.380249 0.417471 3 6 0 0.806555 0.668239 1.558836 4 6 0 0.779429 -0.741356 1.495873 5 6 0 1.099818 -1.350961 0.295505 6 6 0 2.146634 -0.727150 -0.605892 7 1 0 1.817360 1.203521 -1.614276 8 1 0 0.997578 2.461840 0.418622 9 1 0 0.360918 1.178284 2.409132 10 1 0 0.298879 -1.308186 2.289109 11 1 0 0.953604 -2.424882 0.192417 12 1 0 2.068382 -1.129506 -1.624156 13 6 0 -2.583591 -0.098997 0.164850 14 6 0 -0.689690 -0.641221 -0.908791 15 6 0 -0.748155 0.737256 -0.805310 16 1 0 -2.920192 -0.202941 1.199677 17 1 0 -0.345238 -1.211733 -1.761041 18 1 0 -0.455643 1.470584 -1.543771 19 1 0 -3.447022 -0.057962 -0.523864 20 8 0 -1.741346 -1.194768 -0.175311 21 8 0 -1.804410 1.078785 0.033517 22 1 0 3.085374 1.230245 -0.415078 23 1 0 3.132823 -1.042400 -0.237869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514800 0.000000 3 C 2.527371 1.382270 0.000000 4 C 2.936445 2.404815 1.411262 0.000000 5 C 2.558009 2.734042 2.399829 1.383889 0.000000 6 C 1.555670 2.556063 2.903269 2.507363 1.515744 7 H 1.099007 2.153947 3.372966 3.812201 3.269176 8 H 2.218652 1.088996 2.133913 3.386522 3.816158 9 H 3.499221 2.142507 1.087079 2.166613 3.377939 10 H 4.023282 3.378184 2.167323 1.086945 2.148905 11 H 3.536468 3.815604 3.384690 2.136257 1.088721 12 H 2.200950 3.370208 3.867239 3.398035 2.161541 13 C 4.821640 4.000105 3.744988 3.673439 3.892555 14 C 3.151363 3.022593 3.169009 2.819707 2.270771 15 C 2.839158 2.326998 2.830384 3.132929 2.997906 16 H 5.421688 4.413240 3.844033 3.750309 4.277377 17 H 3.371181 3.691068 3.985286 3.477588 2.517330 18 H 2.778471 2.520123 3.444281 3.956958 3.709921 19 H 5.601471 4.883855 4.791443 4.733841 4.797600 20 O 4.348664 3.897992 3.601369 3.058226 2.884142 21 O 3.949698 2.969169 3.051604 3.482474 3.795635 22 H 1.098728 2.135706 3.066791 3.585572 3.333164 23 H 2.177220 3.214444 3.400877 2.938529 2.124337 6 7 8 9 10 6 C 0.000000 7 H 2.202896 0.000000 8 H 3.541132 2.527466 0.000000 9 H 3.988713 4.278980 2.452546 0.000000 10 H 3.483222 4.883736 4.266146 2.490138 0.000000 11 H 2.223266 4.144337 4.892153 4.271757 2.464101 12 H 1.097668 2.346514 4.268177 4.950630 4.298455 13 C 4.833596 4.922419 4.409882 3.916425 3.779319 14 C 2.853746 3.191564 3.773313 3.927212 3.413016 15 C 3.250239 2.730145 2.742222 3.428875 3.854289 16 H 5.404406 5.686903 4.802085 3.759820 3.573632 17 H 2.789017 3.245276 4.477636 4.858105 4.102184 18 H 3.532916 2.289724 2.635417 4.046931 4.793938 19 H 5.634139 5.522142 5.195397 4.962981 4.848469 20 O 3.939600 4.526234 4.607086 4.090261 3.201367 21 O 4.391013 3.980955 3.148378 3.215913 3.899891 22 H 2.179228 1.745466 2.563353 3.924477 4.639053 23 H 1.098815 2.944335 4.155714 4.429617 3.806245 11 12 13 14 15 11 H 0.000000 12 H 2.494127 0.000000 13 C 4.233468 5.089533 0.000000 14 C 2.663554 2.890871 2.243563 0.000000 15 C 3.727003 3.476807 2.238159 1.383591 0.000000 16 H 4.577979 5.806757 1.093148 3.100462 3.101884 17 H 2.640969 2.418896 3.155545 1.081878 2.207786 18 H 4.491657 3.624588 3.148195 2.217589 1.081045 19 H 5.047858 5.725254 1.105226 2.844510 2.827626 20 O 2.985156 4.076449 1.423306 1.396562 2.261867 21 O 4.461790 4.756359 1.418288 2.255874 1.391384 22 H 4.274745 2.839818 5.851526 4.242316 3.884747 23 H 2.616371 1.749976 5.807718 3.901627 4.307105 16 17 18 19 20 16 H 0.000000 17 H 4.051408 0.000000 18 H 4.049839 2.693366 0.000000 19 H 1.808083 3.533109 3.510700 0.000000 20 O 2.064944 2.112805 3.260340 2.079218 0.000000 21 O 2.060999 3.255165 2.111994 2.073895 2.283994 22 H 6.381871 4.420856 3.724314 6.659092 5.406977 23 H 6.277756 3.800742 4.571385 6.659225 4.876951 21 22 23 21 O 0.000000 22 H 4.912654 0.000000 23 H 5.380460 2.280037 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 2.074622 0.704956 -0.776867 2 6 0 1.160340 1.374685 0.228206 3 6 0 0.850175 0.772366 1.433062 4 6 0 0.777686 -0.635844 1.490934 5 6 0 1.047886 -1.354766 0.339720 6 6 0 2.089933 -0.844196 -0.635440 7 1 0 1.794819 1.004418 -1.796597 8 1 0 1.067274 2.456125 0.140233 9 1 0 0.442697 1.366769 2.246934 10 1 0 0.300418 -1.117543 2.340422 11 1 0 0.865789 -2.428121 0.331807 12 1 0 1.972955 -1.328164 -1.613687 13 6 0 -2.597027 0.003033 0.188127 14 6 0 -0.749233 -0.690218 -0.878942 15 6 0 -0.762184 0.693253 -0.891827 16 1 0 -2.909853 -0.002081 1.235545 17 1 0 -0.444784 -1.341652 -1.687277 18 1 0 -0.466218 1.351613 -1.696579 19 1 0 -3.476267 0.014425 -0.481448 20 8 0 -1.798271 -1.144811 -0.076913 21 8 0 -1.785310 1.139090 -0.060930 22 1 0 3.093601 1.090147 -0.633640 23 1 0 3.075036 -1.159783 -0.264805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9601801 0.9996000 0.9273905 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 649.4390971652 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005014 0.000309 -0.002556 Ang= -0.65 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) = -500.490394260 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 -0.000108114 0.000428028 -0.000144358 2 6 -0.000127849 -0.000440883 -0.000089385 3 6 0.000174510 -0.000015436 0.000279877 4 6 0.000024701 0.000008765 0.000000932 5 6 0.000096608 0.000385120 -0.000064739 6 6 -0.000008737 -0.000326816 0.000321861 7 1 0.000168594 0.000230007 0.000041122 8 1 -0.000106014 -0.000009371 -0.000149763 9 1 -0.000032306 0.000006175 0.000006439 10 1 -0.000018319 0.000017742 -0.000015229 11 1 0.000168517 -0.000026279 0.000024224 12 1 -0.000201481 0.000064055 0.000031677 13 6 0.001135824 -0.002068117 -0.000322390 14 6 -0.000289335 -0.000564902 -0.000120040 15 6 0.000212660 0.000341648 0.000535979 16 1 0.000225452 0.000080210 0.000047328 17 1 -0.000033646 -0.000194940 0.000038707 18 1 0.000128606 -0.000099593 -0.000059770 19 1 0.000327943 -0.000321403 0.000075623 20 8 -0.001503951 0.001366549 -0.000031509 21 8 -0.000160296 0.001412058 -0.000279533 22 1 -0.000081618 0.000011842 0.000145242 23 1 0.000008250 -0.000284459 -0.000272297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068117 RMS 0.000456928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933970 RMS 0.000220006 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 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00062 0.00225 0.00352 0.00514 Eigenvalues --- 0.01338 0.01440 0.01494 0.01611 0.02278 Eigenvalues --- 0.02481 0.02521 0.02844 0.03207 0.03507 Eigenvalues --- 0.03623 0.04077 0.04363 0.04671 0.05090 Eigenvalues --- 0.05273 0.05492 0.07064 0.07177 0.07492 Eigenvalues --- 0.07540 0.07944 0.08518 0.09141 0.09580 Eigenvalues --- 0.10090 0.10230 0.10658 0.11249 0.11801 Eigenvalues --- 0.11873 0.12707 0.14555 0.18531 0.18976 Eigenvalues --- 0.23655 0.25485 0.25683 0.25811 0.28615 Eigenvalues --- 0.29171 0.29883 0.30413 0.31503 0.31896 Eigenvalues --- 0.31914 0.32775 0.33999 0.34984 0.35523 Eigenvalues --- 0.35899 0.36137 0.37621 0.38475 0.39498 Eigenvalues --- 0.41269 0.41493 0.43857 Eigenvectors required to have negative eigenvalues: R14 R7 D73 D75 D79 1 0.56369 0.56047 0.18214 -0.16536 -0.16349 D82 R21 D38 D71 D19 1 0.14642 -0.12385 -0.11951 0.11720 0.11581 RFO step: Lambda0=3.865826851D-07 Lambda=-3.01193045D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03982824 RMS(Int)= 0.00086678 Iteration 2 RMS(Cart)= 0.00108017 RMS(Int)= 0.00023453 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00023453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86256 -0.00016 0.00000 -0.00052 -0.00056 2.86200 R2 2.93979 0.00039 0.00000 0.00401 0.00390 2.94369 R3 2.07682 0.00000 0.00000 -0.00086 -0.00086 2.07596 R4 2.07630 -0.00004 0.00000 -0.00010 -0.00010 2.07620 R5 2.61211 0.00012 0.00000 0.00022 0.00033 2.61245 R6 2.05790 0.00000 0.00000 -0.00002 -0.00002 2.05788 R7 4.39739 -0.00014 0.00000 -0.04353 -0.04353 4.35386 R8 2.66690 -0.00004 0.00000 -0.00031 -0.00011 2.66679 R9 2.05428 0.00002 0.00000 0.00001 0.00001 2.05429 R10 2.61517 0.00005 0.00000 -0.00172 -0.00164 2.61353 R11 2.05403 -0.00001 0.00000 0.00007 0.00007 2.05409 R12 2.86434 -0.00023 0.00000 -0.00211 -0.00215 2.86219 R13 2.05738 0.00000 0.00000 0.00037 0.00037 2.05775 R14 4.29113 0.00007 0.00000 0.04218 0.04212 4.33326 R15 2.07429 -0.00004 0.00000 0.00076 0.00076 2.07506 R16 2.07646 0.00000 0.00000 -0.00009 -0.00009 2.07637 R17 2.06575 -0.00003 0.00000 0.00025 0.00025 2.06600 R18 2.08857 -0.00031 0.00000 -0.00080 -0.00080 2.08777 R19 2.68966 -0.00193 0.00000 -0.01486 -0.01471 2.67495 R20 2.68018 0.00082 0.00000 0.00915 0.00927 2.68944 R21 2.61461 0.00045 0.00000 0.00042 0.00016 2.61477 R22 2.04445 0.00006 0.00000 -0.00059 -0.00059 2.04386 R23 2.63912 -0.00023 0.00000 -0.00543 -0.00545 2.63367 R24 2.04288 0.00001 0.00000 0.00060 0.00060 2.04348 R25 2.62933 -0.00004 0.00000 0.00196 0.00186 2.63120 A1 1.96697 -0.00007 0.00000 0.00220 0.00100 1.96797 A2 1.91931 -0.00006 0.00000 0.00038 0.00078 1.92010 A3 1.89470 -0.00003 0.00000 -0.00532 -0.00498 1.88972 A4 1.93714 0.00014 0.00000 -0.00002 0.00027 1.93740 A5 1.90512 0.00006 0.00000 0.00093 0.00137 1.90649 A6 1.83542 -0.00005 0.00000 0.00164 0.00145 1.83687 A7 2.11896 0.00009 0.00000 -0.00633 -0.00690 2.11206 A8 2.02310 -0.00012 0.00000 -0.00111 -0.00085 2.02225 A9 1.62064 -0.00007 0.00000 0.01566 0.01551 1.63615 A10 2.07597 0.00002 0.00000 0.00040 0.00051 2.07648 A11 1.67755 0.00014 0.00000 0.01610 0.01618 1.69373 A12 1.75312 -0.00007 0.00000 -0.01424 -0.01410 1.73902 A13 2.07382 -0.00010 0.00000 -0.00353 -0.00378 2.07004 A14 2.09259 0.00005 0.00000 0.00262 0.00274 2.09533 A15 2.08938 0.00004 0.00000 0.00081 0.00094 2.09032 A16 2.06488 0.00005 0.00000 0.00266 0.00237 2.06726 A17 2.09072 -0.00003 0.00000 -0.00055 -0.00041 2.09031 A18 2.10093 -0.00002 0.00000 -0.00292 -0.00279 2.09813 A19 2.08797 0.00006 0.00000 0.01353 0.01309 2.10106 A20 2.07779 -0.00002 0.00000 -0.00124 -0.00116 2.07663 A21 1.71115 0.00013 0.00000 -0.01059 -0.01050 1.70065 A22 2.02907 -0.00006 0.00000 -0.00464 -0.00442 2.02465 A23 1.67120 -0.00004 0.00000 -0.01691 -0.01703 1.65417 A24 1.72364 -0.00005 0.00000 0.01048 0.01059 1.73424 A25 1.96834 -0.00004 0.00000 0.00200 0.00077 1.96911 A26 1.93584 0.00003 0.00000 -0.00027 0.00005 1.93589 A27 1.90233 0.00012 0.00000 0.00358 0.00397 1.90630 A28 1.93005 -0.00003 0.00000 -0.00581 -0.00541 1.92464 A29 1.87820 -0.00003 0.00000 0.00453 0.00488 1.88309 A30 1.84369 -0.00005 0.00000 -0.00410 -0.00428 1.83940 A31 1.93144 0.00018 0.00000 -0.00100 -0.00100 1.93044 A32 1.91267 -0.00011 0.00000 0.00278 0.00277 1.91544 A33 1.91324 -0.00030 0.00000 -0.00567 -0.00567 1.90757 A34 1.91979 -0.00055 0.00000 -0.00198 -0.00191 1.91787 A35 1.91841 0.00006 0.00000 0.00155 0.00159 1.92000 A36 1.86721 0.00074 0.00000 0.00446 0.00437 1.87158 A37 1.88077 -0.00016 0.00000 -0.00914 -0.00974 1.87103 A38 1.57285 0.00001 0.00000 -0.01907 -0.01874 1.55411 A39 1.76299 0.00013 0.00000 0.01327 0.01361 1.77660 A40 2.21150 0.00011 0.00000 0.00967 0.00953 2.22102 A41 1.90054 -0.00002 0.00000 -0.00180 -0.00185 1.89869 A42 2.03137 -0.00007 0.00000 0.00204 0.00209 2.03347 A43 1.85521 0.00004 0.00000 0.01109 0.01052 1.86574 A44 1.52456 0.00002 0.00000 0.01543 0.01575 1.54030 A45 1.79902 0.00005 0.00000 -0.01377 -0.01339 1.78563 A46 2.23105 -0.00008 0.00000 -0.00994 -0.01003 2.22102 A47 1.89834 -0.00001 0.00000 0.00379 0.00370 1.90205 A48 2.03837 0.00003 0.00000 -0.00198 -0.00193 2.03644 A49 1.84001 0.00008 0.00000 0.00654 0.00632 1.84634 A50 1.84320 -0.00071 0.00000 -0.00198 -0.00242 1.84078 D1 0.44098 0.00007 0.00000 0.07273 0.07276 0.51374 D2 -3.08477 0.00007 0.00000 0.05304 0.05317 -3.03160 D3 -1.28592 -0.00007 0.00000 0.04485 0.04510 -1.24082 D4 2.61232 0.00016 0.00000 0.07459 0.07443 2.68675 D5 -0.91342 0.00016 0.00000 0.05490 0.05484 -0.85858 D6 0.88543 0.00002 0.00000 0.04671 0.04677 0.93219 D7 -1.67155 0.00006 0.00000 0.07380 0.07383 -1.59773 D8 1.08589 0.00006 0.00000 0.05411 0.05424 1.14013 D9 2.88474 -0.00008 0.00000 0.04592 0.04616 2.93090 D10 0.13997 -0.00004 0.00000 -0.09231 -0.09229 0.04768 D11 2.31567 -0.00008 0.00000 -0.09869 -0.09882 2.21685 D12 -1.94478 -0.00006 0.00000 -0.10169 -0.10164 -2.04642 D13 -2.02155 -0.00002 0.00000 -0.09443 -0.09427 -2.11582 D14 0.15415 -0.00006 0.00000 -0.10080 -0.10080 0.05335 D15 2.17688 -0.00004 0.00000 -0.10381 -0.10361 2.07326 D16 2.24654 -0.00008 0.00000 -0.09696 -0.09699 2.14955 D17 -1.86094 -0.00012 0.00000 -0.10333 -0.10352 -1.96446 D18 0.16179 -0.00010 0.00000 -0.10634 -0.10634 0.05545 D19 -0.55841 -0.00004 0.00000 -0.01564 -0.01545 -0.57386 D20 2.83316 -0.00002 0.00000 -0.01529 -0.01513 2.81803 D21 2.97861 0.00000 0.00000 0.00501 0.00509 2.98369 D22 0.08699 0.00002 0.00000 0.00536 0.00541 0.09240 D23 1.13686 -0.00001 0.00000 0.01189 0.01172 1.14857 D24 -1.75476 0.00001 0.00000 0.01223 0.01204 -1.74272 D25 1.07561 0.00013 0.00000 0.04026 0.04027 1.11589 D26 -1.17179 0.00019 0.00000 0.04360 0.04339 -1.12839 D27 3.07107 0.00015 0.00000 0.04290 0.04267 3.11374 D28 -1.05391 0.00003 0.00000 0.04219 0.04235 -1.01155 D29 2.98188 0.00010 0.00000 0.04553 0.04547 3.02735 D30 0.94155 0.00005 0.00000 0.04482 0.04474 0.98630 D31 3.11783 -0.00002 0.00000 0.04063 0.04076 -3.12460 D32 0.87043 0.00005 0.00000 0.04397 0.04388 0.91431 D33 -1.16990 0.00001 0.00000 0.04326 0.04315 -1.12675 D34 0.02226 -0.00001 0.00000 -0.01493 -0.01496 0.00730 D35 -2.87434 0.00001 0.00000 -0.01082 -0.01084 -2.88518 D36 2.91434 -0.00003 0.00000 -0.01501 -0.01501 2.89933 D37 0.01775 -0.00001 0.00000 -0.01090 -0.01090 0.00685 D38 0.59842 0.00004 0.00000 -0.01041 -0.01064 0.58778 D39 -2.99847 -0.00002 0.00000 0.00695 0.00693 -2.99154 D40 -1.17049 0.00000 0.00000 0.01248 0.01268 -1.15781 D41 -2.78965 0.00002 0.00000 -0.01420 -0.01442 -2.80408 D42 -0.10336 -0.00004 0.00000 0.00316 0.00314 -0.10022 D43 1.72462 -0.00002 0.00000 0.00870 0.00890 1.73352 D44 -0.65611 0.00001 0.00000 0.06900 0.06905 -0.58706 D45 -2.83498 0.00002 0.00000 0.07235 0.07258 -2.76240 D46 1.44255 0.00012 0.00000 0.07773 0.07779 1.52034 D47 2.92847 0.00005 0.00000 0.05142 0.05133 2.97980 D48 0.74961 0.00006 0.00000 0.05477 0.05486 0.80447 D49 -1.25605 0.00016 0.00000 0.06015 0.06007 -1.19598 D50 1.13553 0.00015 0.00000 0.04946 0.04917 1.18470 D51 -1.04334 0.00015 0.00000 0.05281 0.05270 -0.99064 D52 -3.04899 0.00025 0.00000 0.05819 0.05790 -2.99109 D53 0.93994 0.00001 0.00000 0.04336 0.04318 0.98313 D54 -3.09304 0.00009 0.00000 0.04355 0.04358 -3.04946 D55 -1.05189 0.00004 0.00000 0.04280 0.04283 -1.00906 D56 -1.17314 -0.00006 0.00000 0.03538 0.03540 -1.13773 D57 1.07706 0.00002 0.00000 0.03558 0.03580 1.11286 D58 3.11821 -0.00004 0.00000 0.03483 0.03505 -3.12992 D59 3.05516 0.00002 0.00000 0.04196 0.04186 3.09702 D60 -0.97783 0.00010 0.00000 0.04215 0.04225 -0.93557 D61 1.06333 0.00004 0.00000 0.04140 0.04151 1.10483 D62 -2.41294 0.00004 0.00000 0.01510 0.01510 -2.39783 D63 1.74313 0.00024 0.00000 0.01581 0.01579 1.75892 D64 -0.33995 0.00004 0.00000 0.01242 0.01236 -0.32759 D65 2.43632 -0.00004 0.00000 -0.02966 -0.02965 2.40667 D66 -1.72027 0.00003 0.00000 -0.03357 -0.03353 -1.75380 D67 0.36371 -0.00017 0.00000 -0.03246 -0.03236 0.33134 D68 0.06661 -0.00005 0.00000 -0.04982 -0.04983 0.01678 D69 1.80421 -0.00001 0.00000 -0.02418 -0.02443 1.77978 D70 -1.85994 -0.00011 0.00000 -0.04096 -0.04110 -1.90104 D71 -1.74812 0.00002 0.00000 -0.02132 -0.02107 -1.76918 D72 -0.01051 0.00006 0.00000 0.00433 0.00433 -0.00618 D73 2.60853 -0.00005 0.00000 -0.01245 -0.01235 2.59618 D74 1.96483 0.00002 0.00000 -0.03967 -0.03960 1.92523 D75 -2.58075 0.00006 0.00000 -0.01403 -0.01420 -2.59495 D76 0.03829 -0.00005 0.00000 -0.03080 -0.03088 0.00741 D77 2.16457 -0.00012 0.00000 0.00662 0.00612 2.17070 D78 0.18766 0.00000 0.00000 0.01142 0.01147 0.19913 D79 -2.44877 -0.00006 0.00000 -0.00780 -0.00775 -2.45652 D80 -2.21313 0.00029 0.00000 0.03224 0.03267 -2.18045 D81 -0.24911 0.00036 0.00000 0.03983 0.03973 -0.20938 D82 2.43510 0.00023 0.00000 0.02219 0.02204 2.45714 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.172653 0.001800 NO RMS Displacement 0.039826 0.001200 NO Predicted change in Energy=-1.820512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091782 0.839778 -0.589919 2 6 0 1.091589 1.371826 0.415199 3 6 0 0.781707 0.658096 1.557881 4 6 0 0.795032 -0.751786 1.498262 5 6 0 1.126560 -1.357350 0.299878 6 6 0 2.137800 -0.716808 -0.628091 7 1 0 1.879533 1.251990 -1.585833 8 1 0 0.940084 2.450204 0.409479 9 1 0 0.313425 1.158187 2.401902 10 1 0 0.331364 -1.329935 2.293423 11 1 0 1.003652 -2.434817 0.201426 12 1 0 2.002637 -1.088021 -1.652638 13 6 0 -2.577990 -0.070348 0.169684 14 6 0 -0.700162 -0.662319 -0.899351 15 6 0 -0.734147 0.719167 -0.829380 16 1 0 -2.895720 -0.128969 1.214135 17 1 0 -0.362767 -1.267748 -1.729657 18 1 0 -0.424042 1.421042 -1.591320 19 1 0 -3.454231 -0.055563 -0.503046 20 8 0 -1.750777 -1.176101 -0.141343 21 8 0 -1.798879 1.105511 -0.019577 22 1 0 3.085743 1.224832 -0.323714 23 1 0 3.137523 -1.056731 -0.324291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514505 0.000000 3 C 2.522370 1.382447 0.000000 4 C 2.928334 2.402228 1.411204 0.000000 5 C 2.559445 2.731834 2.400732 1.383020 0.000000 6 C 1.557733 2.558398 2.916817 2.515080 1.514604 7 H 1.098551 2.153914 3.382435 3.834437 3.306286 8 H 2.217809 1.088984 2.134376 3.385148 3.813693 9 H 3.494987 2.144335 1.087084 2.167142 3.377516 10 H 4.015020 3.377155 2.167048 1.086980 2.146464 11 H 3.540229 3.813654 3.384573 2.134924 1.088915 12 H 2.203117 3.340180 3.853183 3.391096 2.156934 13 C 4.817894 3.950437 3.707463 3.688734 3.923903 14 C 3.185435 3.012666 3.158705 2.827041 2.293061 15 C 2.838620 2.303964 2.828525 3.149605 3.008218 16 H 5.391499 4.334664 3.776387 3.753702 4.303896 17 H 3.430084 3.699041 3.978265 3.467878 2.518955 18 H 2.769484 2.515090 3.457366 3.968985 3.701412 19 H 5.618491 4.852328 4.764441 4.748284 4.829387 20 O 4.362368 3.857553 3.558808 3.057694 2.916607 21 O 3.941211 2.935090 3.057446 3.532953 3.837437 22 H 1.098677 2.131725 3.028229 3.531851 3.300746 23 H 2.181943 3.260457 3.468871 2.983615 2.126953 6 7 8 9 10 6 C 0.000000 7 H 2.204572 0.000000 8 H 3.541333 2.509891 0.000000 9 H 4.003099 4.285269 2.455964 0.000000 10 H 3.489180 4.910376 4.267228 2.490550 0.000000 11 H 2.219447 4.189750 4.889863 4.269447 2.459509 12 H 1.098073 2.344198 4.230884 4.933374 4.292210 13 C 4.826285 4.969902 4.334459 3.853878 3.815910 14 C 2.851417 3.284914 3.753831 3.903828 3.421047 15 C 3.217238 2.772623 2.708193 3.425103 3.884074 16 H 5.392186 5.705252 4.691801 3.655977 3.608497 17 H 2.787439 3.376043 4.482911 4.838613 4.082996 18 H 3.472930 2.309776 2.631200 4.069247 4.819724 19 H 5.632379 5.597424 5.140192 4.909902 4.875961 20 O 3.945745 4.600144 4.549091 4.022179 3.207345 21 O 4.380476 4.000665 3.081267 3.213746 3.977348 22 H 2.182019 1.746032 2.577394 3.888338 4.578520 23 H 1.098767 2.916200 4.203064 4.507052 3.847283 11 12 13 14 15 11 H 0.000000 12 H 2.499877 0.000000 13 C 4.291839 5.033752 0.000000 14 C 2.693778 2.837919 2.240426 0.000000 15 C 3.745680 3.381370 2.240809 1.383675 0.000000 16 H 4.641941 5.756046 1.093282 3.093827 3.093168 17 H 2.637846 2.373472 3.154121 1.081567 2.212748 18 H 4.485520 3.491121 3.156718 2.212568 1.081362 19 H 5.101946 5.671414 1.104800 2.847825 2.847027 20 O 3.047743 4.047208 1.415524 1.393679 2.258091 21 O 4.520723 4.682946 1.423193 2.259735 1.392371 22 H 4.243101 2.878966 5.830850 4.269165 3.886252 23 H 2.594013 1.747413 5.821001 3.900523 4.289377 16 17 18 19 20 16 H 0.000000 17 H 4.047046 0.000000 18 H 4.047506 2.693043 0.000000 19 H 1.807217 3.539932 3.542139 0.000000 20 O 2.060267 2.111330 3.256963 2.070794 0.000000 21 O 2.061322 3.258703 2.111897 2.078948 2.285365 22 H 6.322630 4.481278 3.736832 6.666546 5.402747 23 H 6.295039 3.777779 4.519896 6.669746 4.893179 21 22 23 21 O 0.000000 22 H 4.895535 0.000000 23 H 5.397796 2.282150 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 2.076215 0.766397 -0.724540 2 6 0 1.114058 1.367021 0.279068 3 6 0 0.819839 0.715009 1.462062 4 6 0 0.802590 -0.696069 1.469591 5 6 0 1.089843 -1.364668 0.293494 6 6 0 2.089190 -0.790886 -0.689413 7 1 0 1.846269 1.135614 -1.733310 8 1 0 0.984662 2.446970 0.225653 9 1 0 0.384385 1.264513 2.292831 10 1 0 0.348286 -1.225754 2.302997 11 1 0 0.942248 -2.442649 0.249814 12 1 0 1.919421 -1.207065 -1.691280 13 6 0 -2.589604 -0.004820 0.196034 14 6 0 -0.753223 -0.687435 -0.890818 15 6 0 -0.756933 0.696227 -0.886127 16 1 0 -2.880788 -0.007081 1.249824 17 1 0 -0.450387 -1.338633 -1.699531 18 1 0 -0.452684 1.354386 -1.688376 19 1 0 -3.482810 -0.002747 -0.454166 20 8 0 -1.793804 -1.141803 -0.082682 21 8 0 -1.791746 1.143520 -0.068944 22 1 0 3.084565 1.141845 -0.502371 23 1 0 3.089383 -1.137782 -0.395194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565418 1.0005704 0.9285214 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 649.4920340130 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.016730 0.000088 -0.004563 Ang= -1.99 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) = -500.490545587 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000076338 -0.000133963 0.000059596 2 6 -0.000045890 0.000248014 -0.000383062 3 6 0.000106383 -0.000113671 0.000255989 4 6 -0.000069943 0.000062761 0.000015614 5 6 -0.000026393 -0.000145169 0.000087516 6 6 -0.000052293 0.000147746 -0.000139373 7 1 0.000126707 -0.000032996 -0.000026722 8 1 -0.000009761 0.000004368 0.000024515 9 1 0.000009890 -0.000013699 -0.000009947 10 1 0.000042483 -0.000032199 0.000033019 11 1 -0.000005349 0.000005304 -0.000035368 12 1 -0.000088874 0.000005762 -0.000020903 13 6 -0.000705469 0.002248009 0.000831950 14 6 0.000387761 0.000116285 0.000184106 15 6 0.000485369 0.000428809 -0.000048239 16 1 -0.000060385 -0.000220383 0.000063972 17 1 -0.000023212 0.000069295 -0.000019858 18 1 -0.000122455 0.000102381 -0.000009222 19 1 0.000063595 0.000501534 -0.000043712 20 8 0.000783943 -0.002051798 -0.000266143 21 8 -0.000908337 -0.001194874 -0.000624571 22 1 0.000009017 -0.000070058 0.000113126 23 1 0.000026878 0.000068542 -0.000042283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248009 RMS 0.000469562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015065 RMS 0.000217611 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 9 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00065 0.00353 0.00433 0.00509 Eigenvalues --- 0.01338 0.01437 0.01493 0.01610 0.02282 Eigenvalues --- 0.02482 0.02513 0.02844 0.03202 0.03491 Eigenvalues --- 0.03623 0.04078 0.04363 0.04676 0.05094 Eigenvalues --- 0.05277 0.05493 0.07008 0.07165 0.07490 Eigenvalues --- 0.07529 0.07949 0.08518 0.09153 0.09573 Eigenvalues --- 0.10116 0.10286 0.10660 0.11294 0.11803 Eigenvalues --- 0.11872 0.12730 0.14573 0.18607 0.18984 Eigenvalues --- 0.23799 0.25510 0.25740 0.25867 0.28646 Eigenvalues --- 0.29255 0.29886 0.30417 0.31507 0.31915 Eigenvalues --- 0.31933 0.32783 0.34006 0.34984 0.35524 Eigenvalues --- 0.35900 0.36138 0.37691 0.38500 0.39511 Eigenvalues --- 0.41288 0.41534 0.43870 Eigenvectors required to have negative eigenvalues: R14 R7 D73 D75 D79 1 0.56366 0.56047 0.18245 -0.16468 -0.16392 D82 R21 D38 D71 D19 1 0.14940 -0.12360 -0.12012 0.11983 0.11515 RFO step: Lambda0=4.821520142D-07 Lambda=-8.56526330D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01822420 RMS(Int)= 0.00021634 Iteration 2 RMS(Cart)= 0.00027246 RMS(Int)= 0.00006050 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86200 0.00005 0.00000 -0.00008 -0.00009 2.86191 R2 2.94369 -0.00015 0.00000 0.00066 0.00065 2.94434 R3 2.07596 -0.00001 0.00000 -0.00047 -0.00047 2.07549 R4 2.07620 0.00001 0.00000 0.00008 0.00008 2.07628 R5 2.61245 0.00029 0.00000 0.00064 0.00065 2.61310 R6 2.05788 0.00001 0.00000 -0.00006 -0.00006 2.05782 R7 4.35386 0.00011 0.00000 -0.01097 -0.01098 4.34288 R8 2.66679 0.00004 0.00000 0.00054 0.00056 2.66735 R9 2.05429 -0.00002 0.00000 -0.00006 -0.00006 2.05423 R10 2.61353 0.00005 0.00000 -0.00078 -0.00076 2.61277 R11 2.05409 0.00002 0.00000 0.00018 0.00018 2.05427 R12 2.86219 0.00010 0.00000 -0.00022 -0.00023 2.86196 R13 2.05775 0.00000 0.00000 0.00004 0.00004 2.05779 R14 4.33326 -0.00006 0.00000 0.01759 0.01759 4.35084 R15 2.07506 0.00003 0.00000 0.00049 0.00049 2.07554 R16 2.07637 -0.00001 0.00000 -0.00010 -0.00010 2.07627 R17 2.06600 0.00009 0.00000 0.00038 0.00038 2.06638 R18 2.08777 -0.00002 0.00000 -0.00033 -0.00033 2.08744 R19 2.67495 0.00202 0.00000 0.01201 0.01204 2.68700 R20 2.68944 -0.00098 0.00000 -0.00705 -0.00704 2.68241 R21 2.61477 0.00027 0.00000 -0.00071 -0.00076 2.61401 R22 2.04386 -0.00003 0.00000 -0.00028 -0.00028 2.04359 R23 2.63367 0.00056 0.00000 -0.00090 -0.00090 2.63277 R24 2.04348 0.00004 0.00000 0.00022 0.00022 2.04369 R25 2.63120 0.00014 0.00000 0.00068 0.00066 2.63186 A1 1.96797 0.00002 0.00000 0.00124 0.00088 1.96885 A2 1.92010 0.00003 0.00000 0.00239 0.00250 1.92260 A3 1.88972 0.00001 0.00000 -0.00371 -0.00360 1.88612 A4 1.93740 -0.00005 0.00000 -0.00086 -0.00076 1.93664 A5 1.90649 -0.00003 0.00000 -0.00031 -0.00020 1.90629 A6 1.83687 0.00001 0.00000 0.00112 0.00107 1.83794 A7 2.11206 -0.00010 0.00000 -0.00566 -0.00580 2.10627 A8 2.02225 0.00006 0.00000 0.00137 0.00144 2.02369 A9 1.63615 0.00002 0.00000 0.00868 0.00863 1.64479 A10 2.07648 0.00001 0.00000 0.00011 0.00011 2.07659 A11 1.69373 0.00003 0.00000 0.00515 0.00521 1.69894 A12 1.73902 0.00000 0.00000 -0.00370 -0.00369 1.73534 A13 2.07004 0.00002 0.00000 -0.00119 -0.00126 2.06878 A14 2.09533 0.00000 0.00000 0.00133 0.00136 2.09669 A15 2.09032 -0.00002 0.00000 -0.00018 -0.00014 2.09018 A16 2.06726 -0.00003 0.00000 0.00165 0.00158 2.06884 A17 2.09031 0.00003 0.00000 -0.00001 0.00003 2.09034 A18 2.09813 0.00000 0.00000 -0.00150 -0.00147 2.09666 A19 2.10106 -0.00003 0.00000 0.00582 0.00568 2.10673 A20 2.07663 0.00003 0.00000 0.00042 0.00042 2.07705 A21 1.70065 0.00006 0.00000 -0.00337 -0.00330 1.69734 A22 2.02465 0.00000 0.00000 -0.00137 -0.00131 2.02334 A23 1.65417 -0.00005 0.00000 -0.01065 -0.01070 1.64347 A24 1.73424 -0.00001 0.00000 0.00266 0.00266 1.73690 A25 1.96911 0.00009 0.00000 0.00032 -0.00004 1.96907 A26 1.93589 -0.00003 0.00000 0.00065 0.00075 1.93664 A27 1.90630 -0.00007 0.00000 0.00000 0.00011 1.90640 A28 1.92464 -0.00001 0.00000 -0.00251 -0.00240 1.92224 A29 1.88309 -0.00002 0.00000 0.00301 0.00311 1.88620 A30 1.83940 0.00003 0.00000 -0.00147 -0.00153 1.83788 A31 1.93044 0.00003 0.00000 0.00027 0.00027 1.93070 A32 1.91544 -0.00005 0.00000 -0.00419 -0.00418 1.91126 A33 1.90757 0.00037 0.00000 0.00564 0.00564 1.91320 A34 1.91787 0.00038 0.00000 0.00053 0.00054 1.91841 A35 1.92000 -0.00052 0.00000 -0.00249 -0.00247 1.91754 A36 1.87158 -0.00021 0.00000 0.00025 0.00022 1.87180 A37 1.87103 0.00007 0.00000 -0.00335 -0.00346 1.86757 A38 1.55411 -0.00002 0.00000 -0.00763 -0.00760 1.54651 A39 1.77660 0.00002 0.00000 0.00689 0.00697 1.78357 A40 2.22102 -0.00011 0.00000 -0.00035 -0.00039 2.22063 A41 1.89869 0.00010 0.00000 0.00308 0.00308 1.90177 A42 2.03347 -0.00004 0.00000 0.00003 0.00005 2.03351 A43 1.86574 -0.00010 0.00000 0.00365 0.00358 1.86931 A44 1.54030 0.00001 0.00000 0.00698 0.00701 1.54731 A45 1.78563 0.00022 0.00000 -0.00339 -0.00335 1.78229 A46 2.22102 0.00009 0.00000 -0.00053 -0.00058 2.22044 A47 1.90205 -0.00010 0.00000 -0.00098 -0.00098 1.90107 A48 2.03644 -0.00005 0.00000 -0.00282 -0.00280 2.03364 A49 1.84634 -0.00041 0.00000 -0.00158 -0.00166 1.84467 A50 1.84078 0.00068 0.00000 0.00598 0.00589 1.84667 D1 0.51374 0.00006 0.00000 0.03797 0.03796 0.55169 D2 -3.03160 0.00001 0.00000 0.02697 0.02698 -3.00461 D3 -1.24082 0.00003 0.00000 0.02748 0.02752 -1.21330 D4 2.68675 0.00003 0.00000 0.03956 0.03951 2.72626 D5 -0.85858 -0.00002 0.00000 0.02856 0.02854 -0.83004 D6 0.93219 0.00000 0.00000 0.02908 0.02908 0.96127 D7 -1.59773 0.00007 0.00000 0.04012 0.04012 -1.55760 D8 1.14013 0.00002 0.00000 0.02912 0.02915 1.16928 D9 2.93090 0.00004 0.00000 0.02964 0.02969 2.96059 D10 0.04768 -0.00007 0.00000 -0.04923 -0.04923 -0.00156 D11 2.21685 -0.00004 0.00000 -0.05181 -0.05185 2.16501 D12 -2.04642 -0.00006 0.00000 -0.05322 -0.05321 -2.09963 D13 -2.11582 -0.00009 0.00000 -0.05264 -0.05261 -2.16843 D14 0.05335 -0.00006 0.00000 -0.05522 -0.05522 -0.00187 D15 2.07326 -0.00008 0.00000 -0.05664 -0.05658 2.01668 D16 2.14955 -0.00006 0.00000 -0.05333 -0.05335 2.09620 D17 -1.96446 -0.00003 0.00000 -0.05591 -0.05596 -2.02042 D18 0.05545 -0.00005 0.00000 -0.05732 -0.05732 -0.00187 D19 -0.57386 -0.00004 0.00000 -0.00777 -0.00771 -0.58157 D20 2.81803 -0.00003 0.00000 -0.00758 -0.00753 2.81051 D21 2.98369 0.00001 0.00000 0.00333 0.00335 2.98705 D22 0.09240 0.00002 0.00000 0.00353 0.00353 0.09594 D23 1.14857 -0.00002 0.00000 0.00452 0.00449 1.15307 D24 -1.74272 -0.00001 0.00000 0.00472 0.00468 -1.73804 D25 1.11589 -0.00002 0.00000 0.01218 0.01212 1.12800 D26 -1.12839 -0.00010 0.00000 0.00945 0.00939 -1.11900 D27 3.11374 -0.00007 0.00000 0.01101 0.01093 3.12466 D28 -1.01155 0.00007 0.00000 0.01554 0.01554 -0.99601 D29 3.02735 -0.00001 0.00000 0.01282 0.01282 3.04017 D30 0.98630 0.00002 0.00000 0.01437 0.01435 1.00065 D31 -3.12460 0.00005 0.00000 0.01494 0.01493 -3.10967 D32 0.91431 -0.00003 0.00000 0.01221 0.01220 0.92651 D33 -1.12675 0.00000 0.00000 0.01377 0.01374 -1.11301 D34 0.00730 0.00001 0.00000 -0.00694 -0.00694 0.00037 D35 -2.88518 -0.00002 0.00000 -0.00733 -0.00734 -2.89252 D36 2.89933 0.00000 0.00000 -0.00691 -0.00690 2.89243 D37 0.00685 -0.00002 0.00000 -0.00730 -0.00730 -0.00046 D38 0.58778 -0.00002 0.00000 -0.00755 -0.00762 0.58016 D39 -2.99154 -0.00002 0.00000 0.00456 0.00454 -2.98701 D40 -1.15781 0.00001 0.00000 0.00576 0.00578 -1.15203 D41 -2.80408 0.00001 0.00000 -0.00694 -0.00699 -2.81107 D42 -0.10022 0.00001 0.00000 0.00518 0.00517 -0.09505 D43 1.73352 0.00004 0.00000 0.00638 0.00641 1.73993 D44 -0.58706 0.00001 0.00000 0.03800 0.03801 -0.54906 D45 -2.76240 -0.00001 0.00000 0.03884 0.03889 -2.72351 D46 1.52034 -0.00003 0.00000 0.04025 0.04024 1.56058 D47 2.97980 0.00001 0.00000 0.02588 0.02586 3.00566 D48 0.80447 -0.00001 0.00000 0.02671 0.02674 0.83120 D49 -1.19598 -0.00004 0.00000 0.02812 0.02809 -1.16789 D50 1.18470 0.00004 0.00000 0.02868 0.02863 1.21333 D51 -0.99064 0.00002 0.00000 0.02951 0.02951 -0.96113 D52 -2.99109 0.00000 0.00000 0.03092 0.03086 -2.96023 D53 0.98313 0.00004 0.00000 0.01444 0.01444 0.99756 D54 -3.04946 -0.00007 0.00000 0.01037 0.01037 -3.03909 D55 -1.00906 -0.00011 0.00000 0.00928 0.00928 -0.99978 D56 -1.13773 0.00007 0.00000 0.01126 0.01133 -1.12640 D57 1.11286 -0.00003 0.00000 0.00719 0.00727 1.12013 D58 -3.12992 -0.00008 0.00000 0.00610 0.00617 -3.12374 D59 3.09702 0.00009 0.00000 0.01464 0.01465 3.11166 D60 -0.93557 -0.00002 0.00000 0.01056 0.01058 -0.92499 D61 1.10483 -0.00006 0.00000 0.00947 0.00949 1.11432 D62 -2.39783 -0.00005 0.00000 0.01060 0.01060 -2.38723 D63 1.75892 -0.00030 0.00000 0.01264 0.01263 1.77155 D64 -0.32759 0.00024 0.00000 0.01519 0.01516 -0.31242 D65 2.40667 -0.00011 0.00000 -0.02036 -0.02037 2.38630 D66 -1.75380 -0.00017 0.00000 -0.01799 -0.01799 -1.77178 D67 0.33134 -0.00013 0.00000 -0.01860 -0.01860 0.31275 D68 0.01678 0.00000 0.00000 -0.01766 -0.01766 -0.00088 D69 1.77978 -0.00003 0.00000 -0.00552 -0.00555 1.77423 D70 -1.90104 -0.00017 0.00000 -0.01507 -0.01508 -1.91612 D71 -1.76918 0.00002 0.00000 -0.00439 -0.00435 -1.77354 D72 -0.00618 -0.00001 0.00000 0.00775 0.00776 0.00158 D73 2.59618 -0.00015 0.00000 -0.00180 -0.00177 2.59441 D74 1.92523 0.00010 0.00000 -0.00995 -0.00991 1.91532 D75 -2.59495 0.00008 0.00000 0.00219 0.00220 -2.59275 D76 0.00741 -0.00006 0.00000 -0.00736 -0.00732 0.00008 D77 2.17070 -0.00005 0.00000 -0.00484 -0.00487 2.16583 D78 0.19913 -0.00018 0.00000 -0.00538 -0.00537 0.19376 D79 -2.45652 -0.00008 0.00000 -0.01000 -0.00996 -2.46647 D80 -2.18045 0.00003 0.00000 0.01286 0.01295 -2.16750 D81 -0.20938 -0.00002 0.00000 0.01502 0.01504 -0.19434 D82 2.45714 -0.00009 0.00000 0.00733 0.00736 2.46451 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.091282 0.001800 NO RMS Displacement 0.018222 0.001200 NO Predicted change in Energy=-4.477113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098682 0.844164 -0.576289 2 6 0 1.079454 1.370780 0.412364 3 6 0 0.772319 0.657490 1.556478 4 6 0 0.802265 -0.752574 1.500279 5 6 0 1.137804 -1.358919 0.303872 6 6 0 2.131053 -0.712312 -0.639006 7 1 0 1.918296 1.273793 -1.570848 8 1 0 0.918861 2.447784 0.403037 9 1 0 0.294433 1.153935 2.397219 10 1 0 0.347683 -1.334293 2.298206 11 1 0 1.023131 -2.437561 0.208155 12 1 0 1.965103 -1.067742 -1.664900 13 6 0 -2.578231 -0.058390 0.172343 14 6 0 -0.703233 -0.672394 -0.896196 15 6 0 -0.730042 0.709502 -0.840613 16 1 0 -2.884222 -0.107343 1.220996 17 1 0 -0.363993 -1.287718 -1.718245 18 1 0 -0.417354 1.401384 -1.610754 19 1 0 -3.461721 -0.047830 -0.490629 20 8 0 -1.755449 -1.176621 -0.134874 21 8 0 -1.799607 1.108780 -0.042943 22 1 0 3.088295 1.214726 -0.275409 23 1 0 3.136189 -1.064507 -0.369133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514458 0.000000 3 C 2.518488 1.382791 0.000000 4 C 2.922739 2.401879 1.411501 0.000000 5 C 2.559598 2.732477 2.401772 1.382617 0.000000 6 C 1.558075 2.559396 2.922784 2.518697 1.514485 7 H 1.098302 2.155503 3.387220 3.844933 3.324893 8 H 2.218705 1.088951 2.134726 3.385237 3.814283 9 H 3.491851 2.145444 1.087050 2.167297 3.377546 10 H 4.009288 3.377766 2.167412 1.087074 2.145289 11 H 3.541452 3.814228 3.385295 2.134841 1.088935 12 H 2.204156 3.323520 3.844013 3.386721 2.155289 13 C 4.821676 3.934310 3.695200 3.697710 3.939238 14 C 3.202033 3.010791 3.156178 2.831262 2.302368 15 C 2.844236 2.298155 2.829460 3.156803 3.012816 16 H 5.381907 4.306909 3.750708 3.752934 4.310946 17 H 3.451630 3.700087 3.974777 3.464886 2.519806 18 H 2.776877 2.516819 3.464110 3.975617 3.701834 19 H 5.632146 4.842533 4.755547 4.758357 4.848280 20 O 4.374099 3.850376 3.551654 3.065198 2.932003 21 O 3.943493 2.926593 3.062126 3.551889 3.852039 22 H 1.098718 2.129044 3.005008 3.499896 3.280797 23 H 2.182283 3.281998 3.501590 3.006526 2.129121 6 7 8 9 10 6 C 0.000000 7 H 2.204134 0.000000 8 H 3.541393 2.504664 0.000000 9 H 4.009328 4.289155 2.457787 0.000000 10 H 3.492060 4.923263 4.268725 2.490767 0.000000 11 H 2.218481 4.211926 4.890342 4.268706 2.457995 12 H 1.098330 2.343891 4.210690 4.922174 4.288741 13 C 4.823200 5.003217 4.308570 3.830406 3.835126 14 C 2.846212 3.333949 3.748961 3.895819 3.427351 15 C 3.201260 2.804526 2.699476 3.425000 3.897534 16 H 5.383176 5.724169 4.654156 3.616376 3.620911 17 H 2.778688 3.433935 4.483249 4.830346 4.079280 18 H 3.450562 2.339472 2.633586 4.078200 4.832098 19 H 5.634064 5.644302 5.120179 4.888007 4.893276 20 O 3.946471 4.643593 4.536253 4.005622 3.219922 21 O 4.372843 4.023000 3.062989 3.215811 4.007548 22 H 2.182198 1.746582 2.585955 3.866821 4.542241 23 H 1.098713 2.897418 4.224804 4.544201 3.868235 11 12 13 14 15 11 H 0.000000 12 H 2.504406 0.000000 13 C 4.316427 5.003612 0.000000 14 C 2.704762 2.804857 2.243745 0.000000 15 C 3.752005 3.331945 2.243109 1.383274 0.000000 16 H 4.660812 5.724222 1.093481 3.091682 3.091595 17 H 2.637664 2.340069 3.160446 1.081421 2.212039 18 H 4.485635 3.431561 3.159076 2.211984 1.081476 19 H 5.129621 5.645312 1.104626 2.857240 2.856241 20 O 3.070528 4.024343 1.421898 1.393203 2.259864 21 O 4.539541 4.641232 1.419468 2.258906 1.392720 22 H 4.223499 2.898605 5.825017 4.280454 3.892866 23 H 2.585257 1.746558 5.827526 3.895216 4.279853 16 17 18 19 20 16 H 0.000000 17 H 4.047712 0.000000 18 H 4.047283 2.691778 0.000000 19 H 1.807404 3.555317 3.552897 0.000000 20 O 2.062976 2.110818 3.258040 2.076559 0.000000 21 O 2.062253 3.257426 2.110514 2.073835 2.287676 22 H 6.297465 4.501366 3.756003 6.674061 5.403716 23 H 6.300002 3.757819 4.499989 6.676886 4.898527 21 22 23 21 O 0.000000 22 H 4.894574 0.000000 23 H 5.402930 2.281662 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 2.081636 0.781344 -0.706291 2 6 0 1.100125 1.365952 0.287919 3 6 0 0.811678 0.703954 1.467185 4 6 0 0.813959 -0.707545 1.465944 5 6 0 1.104928 -1.366520 0.285809 6 6 0 2.083452 -0.776728 -0.708323 7 1 0 1.881731 1.175326 -1.711818 8 1 0 0.959290 2.444711 0.240388 9 1 0 0.366549 1.242057 2.300242 10 1 0 0.370984 -1.248705 2.298199 11 1 0 0.967707 -2.445621 0.235905 12 1 0 1.882579 -1.168564 -1.714526 13 6 0 -2.588625 0.000392 0.203286 14 6 0 -0.755651 -0.691388 -0.890347 15 6 0 -0.755335 0.691884 -0.888694 16 1 0 -2.866284 -0.001644 1.260927 17 1 0 -0.450772 -1.344813 -1.696298 18 1 0 -0.451366 1.346964 -1.693719 19 1 0 -3.489807 0.002393 -0.435514 20 8 0 -1.795507 -1.144858 -0.081597 21 8 0 -1.794806 1.142816 -0.078862 22 1 0 3.085897 1.143909 -0.447087 23 1 0 3.088993 -1.137746 -0.451957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541445 0.9996669 0.9278533 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 649.2463953406 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003174 -0.000251 -0.001134 Ang= -0.39 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) = -500.490582657 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000085430 -0.000195307 -0.000046820 2 6 -0.000035583 0.000098801 0.000020315 3 6 0.000005929 -0.000090759 0.000034881 4 6 -0.000005667 0.000116261 0.000026884 5 6 -0.000001332 -0.000102278 -0.000067282 6 6 -0.000017849 0.000177849 -0.000079499 7 1 -0.000008482 -0.000025967 -0.000022735 8 1 0.000025318 -0.000002565 -0.000000820 9 1 0.000017584 0.000006482 0.000010206 10 1 0.000007698 0.000010720 0.000000687 11 1 -0.000020559 0.000000398 0.000011974 12 1 0.000011752 0.000031435 -0.000014058 13 6 0.000190608 -0.000744965 -0.000045463 14 6 -0.000043012 -0.000332535 0.000056373 15 6 0.000233220 0.000043180 -0.000003308 16 1 0.000027472 0.000048006 -0.000013262 17 1 -0.000001511 -0.000044392 0.000027322 18 1 -0.000025205 0.000012506 0.000017532 19 1 0.000028204 -0.000176836 0.000027382 20 8 -0.000371390 0.000708614 -0.000106980 21 8 -0.000154642 0.000457067 0.000093605 22 1 0.000023780 -0.000073292 0.000031264 23 1 0.000028236 0.000077576 0.000041800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744965 RMS 0.000163929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624537 RMS 0.000081922 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 9 11 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03840 -0.00016 0.00168 0.00301 0.00558 Eigenvalues --- 0.01338 0.01437 0.01497 0.01611 0.02281 Eigenvalues --- 0.02417 0.02490 0.02840 0.03179 0.03354 Eigenvalues --- 0.03619 0.04076 0.04364 0.04644 0.05082 Eigenvalues --- 0.05278 0.05489 0.06719 0.07139 0.07476 Eigenvalues --- 0.07504 0.07950 0.08505 0.09118 0.09529 Eigenvalues --- 0.10137 0.10347 0.10661 0.11375 0.11804 Eigenvalues --- 0.11873 0.12745 0.14578 0.18620 0.18964 Eigenvalues --- 0.24034 0.25497 0.25779 0.25878 0.28653 Eigenvalues --- 0.29315 0.29888 0.30417 0.31508 0.31875 Eigenvalues --- 0.31919 0.32791 0.34010 0.34984 0.35524 Eigenvalues --- 0.35900 0.36137 0.37682 0.38496 0.39512 Eigenvalues --- 0.41285 0.41541 0.43869 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56582 0.55900 0.18305 -0.16598 -0.16033 D82 R21 D71 D38 D19 1 0.14684 -0.12296 0.12101 -0.11803 0.11447 RFO step: Lambda0=5.495553960D-08 Lambda=-1.64961329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06528095 RMS(Int)= 0.00262105 Iteration 2 RMS(Cart)= 0.00347079 RMS(Int)= 0.00069691 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00069689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 0.00011 0.00000 0.00019 0.00019 2.86210 R2 2.94434 -0.00021 0.00000 -0.00300 -0.00299 2.94135 R3 2.07549 0.00001 0.00000 0.00134 0.00134 2.07683 R4 2.07628 0.00001 0.00000 -0.00014 -0.00014 2.07614 R5 2.61310 0.00002 0.00000 0.00055 0.00069 2.61379 R6 2.05782 -0.00001 0.00000 0.00035 0.00035 2.05817 R7 4.34288 0.00007 0.00000 0.05605 0.05601 4.39889 R8 2.66735 -0.00008 0.00000 -0.00105 -0.00077 2.66658 R9 2.05423 0.00000 0.00000 0.00035 0.00035 2.05458 R10 2.61277 0.00006 0.00000 0.00189 0.00201 2.61478 R11 2.05427 -0.00001 0.00000 0.00017 0.00017 2.05444 R12 2.86196 0.00009 0.00000 0.00171 0.00170 2.86366 R13 2.05779 0.00000 0.00000 -0.00046 -0.00046 2.05733 R14 4.35084 0.00000 0.00000 -0.04834 -0.04847 4.30238 R15 2.07554 0.00000 0.00000 -0.00114 -0.00114 2.07440 R16 2.07627 0.00001 0.00000 0.00016 0.00016 2.07643 R17 2.06638 -0.00002 0.00000 0.00188 0.00188 2.06826 R18 2.08744 -0.00004 0.00000 -0.00158 -0.00158 2.08586 R19 2.68700 -0.00062 0.00000 0.01257 0.01264 2.69964 R20 2.68241 0.00037 0.00000 -0.00390 -0.00353 2.67888 R21 2.61401 0.00016 0.00000 0.00004 -0.00052 2.61349 R22 2.04359 0.00000 0.00000 -0.00013 -0.00013 2.04346 R23 2.63277 -0.00015 0.00000 0.00177 0.00144 2.63421 R24 2.04369 -0.00001 0.00000 -0.00076 -0.00076 2.04294 R25 2.63186 0.00030 0.00000 -0.00963 -0.00948 2.62238 A1 1.96885 0.00003 0.00000 -0.00084 -0.00353 1.96532 A2 1.92260 0.00001 0.00000 -0.00417 -0.00332 1.91928 A3 1.88612 0.00001 0.00000 0.00711 0.00794 1.89406 A4 1.93664 -0.00003 0.00000 0.00142 0.00207 1.93871 A5 1.90629 -0.00005 0.00000 -0.00067 0.00028 1.90656 A6 1.83794 0.00003 0.00000 -0.00277 -0.00318 1.83476 A7 2.10627 -0.00004 0.00000 0.01320 0.01215 2.11842 A8 2.02369 0.00003 0.00000 -0.00439 -0.00362 2.02007 A9 1.64479 -0.00001 0.00000 -0.02335 -0.02382 1.62097 A10 2.07659 0.00000 0.00000 -0.00248 -0.00231 2.07428 A11 1.69894 0.00001 0.00000 -0.01460 -0.01433 1.68460 A12 1.73534 0.00001 0.00000 0.02354 0.02385 1.75919 A13 2.06878 0.00000 0.00000 0.00374 0.00318 2.07196 A14 2.09669 0.00000 0.00000 -0.00381 -0.00352 2.09317 A15 2.09018 0.00001 0.00000 0.00001 0.00028 2.09046 A16 2.06884 0.00003 0.00000 -0.00382 -0.00441 2.06443 A17 2.09034 -0.00002 0.00000 0.00149 0.00178 2.09211 A18 2.09666 0.00000 0.00000 0.00409 0.00436 2.10102 A19 2.10673 -0.00005 0.00000 -0.01638 -0.01745 2.08929 A20 2.07705 0.00000 0.00000 0.00243 0.00253 2.07959 A21 1.69734 0.00002 0.00000 0.01979 0.02008 1.71742 A22 2.02334 0.00004 0.00000 0.00347 0.00411 2.02745 A23 1.64347 0.00001 0.00000 0.02276 0.02233 1.66580 A24 1.73690 -0.00002 0.00000 -0.01816 -0.01784 1.71906 A25 1.96907 0.00002 0.00000 0.00179 -0.00105 1.96802 A26 1.93664 -0.00002 0.00000 -0.00219 -0.00146 1.93518 A27 1.90640 -0.00007 0.00000 -0.00158 -0.00065 1.90576 A28 1.92224 0.00002 0.00000 0.00553 0.00649 1.92873 A29 1.88620 0.00002 0.00000 -0.00767 -0.00687 1.87932 A30 1.83788 0.00002 0.00000 0.00402 0.00360 1.84147 A31 1.93070 0.00001 0.00000 -0.00398 -0.00402 1.92668 A32 1.91126 0.00004 0.00000 -0.00135 -0.00086 1.91040 A33 1.91320 -0.00008 0.00000 0.00131 0.00158 1.91478 A34 1.91841 -0.00019 0.00000 0.00118 0.00178 1.92018 A35 1.91754 0.00014 0.00000 -0.00314 -0.00233 1.91521 A36 1.87180 0.00008 0.00000 0.00630 0.00410 1.87590 A37 1.86757 -0.00002 0.00000 0.01134 0.01009 1.87766 A38 1.54651 -0.00004 0.00000 0.01540 0.01586 1.56237 A39 1.78357 0.00010 0.00000 -0.00586 -0.00452 1.77905 A40 2.22063 0.00005 0.00000 -0.00677 -0.00668 2.21395 A41 1.90177 -0.00006 0.00000 0.00709 0.00614 1.90791 A42 2.03351 0.00000 0.00000 -0.01325 -0.01286 2.02065 A43 1.86931 -0.00002 0.00000 -0.01184 -0.01317 1.85614 A44 1.54731 -0.00001 0.00000 -0.01867 -0.01813 1.52918 A45 1.78229 0.00010 0.00000 0.03577 0.03681 1.81910 A46 2.22044 0.00000 0.00000 0.00366 0.00358 2.22401 A47 1.90107 -0.00005 0.00000 0.00074 0.00022 1.90129 A48 2.03364 0.00001 0.00000 -0.00483 -0.00428 2.02936 A49 1.84467 0.00025 0.00000 0.01161 0.00779 1.85246 A50 1.84667 -0.00021 0.00000 0.02018 0.01767 1.86434 D1 0.55169 0.00001 0.00000 -0.10201 -0.10194 0.44975 D2 -3.00461 -0.00001 0.00000 -0.08658 -0.08631 -3.09092 D3 -1.21330 0.00000 0.00000 -0.07288 -0.07229 -1.28559 D4 2.72626 0.00000 0.00000 -0.10396 -0.10433 2.62193 D5 -0.83004 -0.00002 0.00000 -0.08852 -0.08870 -0.91874 D6 0.96127 0.00000 0.00000 -0.07482 -0.07468 0.88659 D7 -1.55760 0.00004 0.00000 -0.10551 -0.10549 -1.66309 D8 1.16928 0.00002 0.00000 -0.09007 -0.08985 1.07942 D9 2.96059 0.00004 0.00000 -0.07638 -0.07584 2.88475 D10 -0.00156 0.00000 0.00000 0.13754 0.13745 0.13590 D11 2.16501 0.00003 0.00000 0.14448 0.14410 2.30910 D12 -2.09963 0.00001 0.00000 0.14717 0.14724 -1.95239 D13 -2.16843 -0.00002 0.00000 0.14257 0.14287 -2.02556 D14 -0.00187 0.00001 0.00000 0.14951 0.14951 0.14764 D15 2.01668 -0.00001 0.00000 0.15220 0.15266 2.16934 D16 2.09620 -0.00001 0.00000 0.14553 0.14538 2.24158 D17 -2.02042 0.00002 0.00000 0.15246 0.15202 -1.86840 D18 -0.00187 0.00000 0.00000 0.15515 0.15517 0.15330 D19 -0.58157 0.00000 0.00000 0.01242 0.01285 -0.56872 D20 2.81051 -0.00001 0.00000 0.01266 0.01308 2.82358 D21 2.98705 0.00002 0.00000 -0.00319 -0.00309 2.98395 D22 0.09594 0.00001 0.00000 -0.00295 -0.00287 0.09307 D23 1.15307 0.00000 0.00000 -0.02132 -0.02180 1.13127 D24 -1.73804 -0.00002 0.00000 -0.02108 -0.02157 -1.75961 D25 1.12800 -0.00004 0.00000 -0.05615 -0.05631 1.07169 D26 -1.11900 -0.00003 0.00000 -0.05048 -0.05101 -1.17001 D27 3.12466 -0.00005 0.00000 -0.04420 -0.04514 3.07953 D28 -0.99601 0.00000 0.00000 -0.06260 -0.06223 -1.05824 D29 3.04017 0.00000 0.00000 -0.05693 -0.05692 2.98325 D30 1.00065 -0.00002 0.00000 -0.05065 -0.05105 0.94960 D31 -3.10967 -0.00001 0.00000 -0.06194 -0.06173 3.11179 D32 0.92651 -0.00001 0.00000 -0.05627 -0.05642 0.87009 D33 -1.11301 -0.00003 0.00000 -0.04999 -0.05055 -1.16356 D34 0.00037 0.00000 0.00000 0.02843 0.02836 0.02873 D35 -2.89252 -0.00001 0.00000 0.01997 0.01993 -2.87260 D36 2.89243 0.00001 0.00000 0.02763 0.02758 2.92001 D37 -0.00046 0.00000 0.00000 0.01916 0.01914 0.01869 D38 0.58016 -0.00001 0.00000 0.01693 0.01640 0.59656 D39 -2.98701 -0.00001 0.00000 -0.01001 -0.01008 -2.99709 D40 -1.15203 -0.00002 0.00000 -0.01866 -0.01812 -1.17015 D41 -2.81107 0.00000 0.00000 0.02504 0.02449 -2.78657 D42 -0.09505 0.00000 0.00000 -0.00190 -0.00199 -0.09704 D43 1.73993 -0.00001 0.00000 -0.01055 -0.01003 1.72991 D44 -0.54906 0.00001 0.00000 -0.10646 -0.10637 -0.65543 D45 -2.72351 0.00000 0.00000 -0.10912 -0.10866 -2.83217 D46 1.56058 -0.00004 0.00000 -0.11257 -0.11251 1.44806 D47 3.00566 0.00002 0.00000 -0.08026 -0.08049 2.92517 D48 0.83120 0.00001 0.00000 -0.08293 -0.08277 0.74843 D49 -1.16789 -0.00004 0.00000 -0.08637 -0.08663 -1.25453 D50 1.21333 0.00003 0.00000 -0.07215 -0.07272 1.14061 D51 -0.96113 0.00002 0.00000 -0.07481 -0.07500 -1.03613 D52 -2.96023 -0.00003 0.00000 -0.07826 -0.07886 -3.03909 D53 0.99756 -0.00003 0.00000 -0.06456 -0.06491 0.93265 D54 -3.03909 0.00001 0.00000 -0.06363 -0.06363 -3.10273 D55 -0.99978 0.00001 0.00000 -0.07416 -0.07357 -1.07335 D56 -1.12640 0.00001 0.00000 -0.05550 -0.05542 -1.18182 D57 1.12013 0.00005 0.00000 -0.05457 -0.05414 1.06599 D58 -3.12374 0.00005 0.00000 -0.06510 -0.06408 3.09536 D59 3.11166 -0.00003 0.00000 -0.06116 -0.06145 3.05021 D60 -0.92499 0.00001 0.00000 -0.06023 -0.06017 -0.98516 D61 1.11432 0.00001 0.00000 -0.07076 -0.07011 1.04421 D62 -2.38723 0.00001 0.00000 0.12963 0.12970 -2.25753 D63 1.77155 0.00010 0.00000 0.13469 0.13411 1.90566 D64 -0.31242 -0.00001 0.00000 0.13408 0.13348 -0.17894 D65 2.38630 -0.00001 0.00000 -0.10579 -0.10620 2.28010 D66 -1.77178 0.00004 0.00000 -0.11192 -0.11167 -1.88345 D67 0.31275 -0.00006 0.00000 -0.10854 -0.10842 0.20433 D68 -0.00088 0.00000 0.00000 0.07424 0.07414 0.07327 D69 1.77423 -0.00002 0.00000 0.04098 0.04056 1.81480 D70 -1.91612 -0.00009 0.00000 0.03843 0.03806 -1.87806 D71 -1.77354 0.00005 0.00000 0.04726 0.04758 -1.72595 D72 0.00158 0.00002 0.00000 0.01400 0.01400 0.01558 D73 2.59441 -0.00004 0.00000 0.01146 0.01150 2.60591 D74 1.91532 0.00008 0.00000 0.07608 0.07659 1.99191 D75 -2.59275 0.00005 0.00000 0.04282 0.04301 -2.54974 D76 0.00008 -0.00001 0.00000 0.04027 0.04050 0.04059 D77 2.16583 0.00003 0.00000 -0.09416 -0.09538 2.07045 D78 0.19376 0.00003 0.00000 -0.10688 -0.10695 0.08680 D79 -2.46647 0.00003 0.00000 -0.08294 -0.08286 -2.54933 D80 -2.16750 0.00007 0.00000 0.03823 0.03948 -2.12803 D81 -0.19434 0.00008 0.00000 0.04180 0.04208 -0.15226 D82 2.46451 0.00003 0.00000 0.04234 0.04248 2.50699 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.283714 0.001800 NO RMS Displacement 0.065321 0.001200 NO Predicted change in Energy=-5.905280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086468 0.826323 -0.605690 2 6 0 1.113961 1.380370 0.414678 3 6 0 0.786344 0.671479 1.556284 4 6 0 0.754137 -0.737844 1.493314 5 6 0 1.086700 -1.348445 0.297008 6 6 0 2.144769 -0.729030 -0.593615 7 1 0 1.836250 1.204743 -1.606694 8 1 0 0.996027 2.463102 0.416490 9 1 0 0.337362 1.184483 2.403232 10 1 0 0.265659 -1.304055 2.282441 11 1 0 0.936909 -2.421423 0.189631 12 1 0 2.073270 -1.131109 -1.612546 13 6 0 -2.564339 -0.104607 0.184939 14 6 0 -0.684207 -0.635812 -0.943757 15 6 0 -0.743081 0.741658 -0.835150 16 1 0 -2.772226 -0.215669 1.253737 17 1 0 -0.312195 -1.204720 -1.784752 18 1 0 -0.441644 1.472349 -1.572680 19 1 0 -3.506772 -0.070539 -0.388656 20 8 0 -1.760494 -1.198674 -0.259707 21 8 0 -1.825478 1.084625 -0.037331 22 1 0 3.085953 1.227730 -0.389068 23 1 0 3.126341 -1.050802 -0.218998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514559 0.000000 3 C 2.527535 1.383157 0.000000 4 C 2.937267 2.404113 1.411096 0.000000 5 C 2.558127 2.731487 2.399183 1.383683 0.000000 6 C 1.556493 2.555150 2.903242 2.507829 1.515386 7 H 1.099009 2.153716 3.375072 3.815057 3.271800 8 H 2.216519 1.089137 2.133779 3.385870 3.814497 9 H 3.498752 2.143787 1.087235 2.167255 3.378374 10 H 4.024321 3.378504 2.168213 1.087165 2.148958 11 H 3.535799 3.812561 3.384738 2.137155 1.088691 12 H 2.201244 3.367111 3.866133 3.397224 2.160313 13 C 4.808506 3.973389 3.702698 3.622860 3.858727 14 C 3.150995 3.023863 3.181468 2.831706 2.276721 15 C 2.840100 2.327795 2.839546 3.138842 2.999735 16 H 5.305669 4.284135 3.679944 3.572857 4.133984 17 H 3.356919 3.681590 3.986155 3.478614 2.512228 18 H 2.782762 2.525462 3.455397 3.964235 3.713280 19 H 5.668844 4.909344 4.771187 4.705577 4.816966 20 O 4.361128 3.920301 3.644404 3.099810 2.904975 21 O 3.961448 2.988658 3.087380 3.509798 3.809513 22 H 1.098646 2.134962 3.063007 3.583881 3.332325 23 H 2.180474 3.218978 3.404918 2.942330 2.124850 6 7 8 9 10 6 C 0.000000 7 H 2.204766 0.000000 8 H 3.539722 2.526404 0.000000 9 H 3.988653 4.280956 2.452723 0.000000 10 H 3.483304 4.887351 4.266929 2.492499 0.000000 11 H 2.221845 4.145440 4.890147 4.273411 2.465551 12 H 1.097725 2.347853 4.265653 4.949931 4.297475 13 C 4.813704 4.928441 4.395788 3.873298 3.721165 14 C 2.852086 3.190585 3.778456 3.944542 3.428870 15 C 3.249760 2.731790 2.748539 3.442465 3.862883 16 H 5.277603 5.606932 4.698567 3.598792 3.386969 17 H 2.771598 3.233114 4.473235 4.865124 4.109239 18 H 3.534709 2.293811 2.646751 4.061724 4.803192 19 H 5.693464 5.626530 5.229034 4.913968 4.784094 20 O 3.947549 4.530712 4.632953 4.143873 3.252525 21 O 4.400188 3.985672 3.172861 3.262545 3.931918 22 H 2.180958 1.744964 2.557901 3.918363 4.636912 23 H 1.098799 2.945763 4.158077 4.432945 3.808522 11 12 13 14 15 11 H 0.000000 12 H 2.490797 0.000000 13 C 4.198379 5.078590 0.000000 14 C 2.664769 2.880326 2.256331 0.000000 15 C 3.725268 3.470365 2.252493 1.382998 0.000000 16 H 4.444700 5.703722 1.094477 3.060281 3.065510 17 H 2.634163 2.392805 3.187803 1.081352 2.208120 18 H 4.490835 3.619996 3.175193 2.213306 1.081076 19 H 5.060372 5.810299 1.103790 2.931644 2.914963 20 O 2.995497 4.066016 1.428586 1.393963 2.265205 21 O 4.469302 4.753000 1.417600 2.254774 1.387705 22 H 4.274295 2.843685 5.833558 4.242001 3.885454 23 H 2.615185 1.748538 5.782931 3.900997 4.308711 16 17 18 19 20 16 H 0.000000 17 H 4.032666 0.000000 18 H 4.033566 2.688573 0.000000 19 H 1.805014 3.666166 3.630072 0.000000 20 O 2.068916 2.103181 3.255400 2.082979 0.000000 21 O 2.062511 3.253399 2.103004 2.069923 2.295022 22 H 6.253037 4.405922 3.728903 6.719340 5.421459 23 H 6.136733 3.781376 4.574851 6.707301 4.889242 21 22 23 21 O 0.000000 22 H 4.926089 0.000000 23 H 5.395699 2.285227 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 2.078268 0.694009 -0.777421 2 6 0 1.161698 1.374063 0.218226 3 6 0 0.852402 0.785399 1.431047 4 6 0 0.771975 -0.621677 1.500760 5 6 0 1.041182 -1.351268 0.356294 6 6 0 2.086176 -0.854724 -0.622392 7 1 0 1.804684 0.987453 -1.800584 8 1 0 1.079303 2.455897 0.123009 9 1 0 0.451160 1.389901 2.240776 10 1 0 0.293983 -1.095022 2.354807 11 1 0 0.852687 -2.423516 0.354333 12 1 0 1.964984 -1.346017 -1.596529 13 6 0 -2.568987 0.006989 0.248615 14 6 0 -0.749015 -0.692819 -0.886726 15 6 0 -0.758959 0.690022 -0.905070 16 1 0 -2.741804 0.002246 1.329352 17 1 0 -0.426263 -1.349646 -1.682798 18 1 0 -0.460564 1.338491 -1.716965 19 1 0 -3.529831 0.021885 -0.294441 20 8 0 -1.817792 -1.151439 -0.118276 21 8 0 -1.800184 1.143491 -0.107612 22 1 0 3.097466 1.077574 -0.632041 23 1 0 3.069566 -1.175627 -0.251816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477221 0.9981414 0.9278470 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 648.8678685820 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.023710 -0.000478 0.006612 Ang= 2.82 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) = -500.490306384 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.000193254 -0.000141681 -0.000055064 2 6 -0.000008603 0.000157490 0.000549374 3 6 -0.000101072 -0.000033712 -0.000091808 4 6 0.000172891 0.000085524 0.000253753 5 6 -0.000196592 -0.000092388 -0.000389944 6 6 -0.000013395 -0.000029235 -0.000225947 7 1 0.000147037 0.000047499 -0.000046968 8 1 -0.000434115 -0.000046967 -0.000265759 9 1 -0.000070235 0.000013669 -0.000040976 10 1 -0.000015265 0.000023747 0.000012871 11 1 0.000180620 -0.000067629 0.000247530 12 1 -0.000174973 0.000073414 -0.000034820 13 6 0.000839189 -0.003750729 -0.001001264 14 6 -0.000225256 -0.001241199 -0.000233801 15 6 0.000424511 -0.000347893 -0.000896359 16 1 -0.000113554 0.000196157 0.000013878 17 1 -0.000245089 0.000133161 -0.000276745 18 1 0.000408031 0.000010375 0.000219949 19 1 0.000271222 -0.000927092 -0.000082712 20 8 -0.001428694 0.003520118 0.001098870 21 8 0.000693496 0.002487231 0.001086287 22 1 0.000014629 -0.000127129 0.000213794 23 1 0.000068470 0.000057269 -0.000054139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003750729 RMS 0.000804310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003277551 RMS 0.000379282 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 11 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 --- -0.03839 0.00072 0.00128 0.00360 0.00557 Eigenvalues --- 0.01338 0.01438 0.01500 0.01610 0.02283 Eigenvalues --- 0.02427 0.02489 0.02840 0.03185 0.03353 Eigenvalues --- 0.03615 0.04073 0.04364 0.04639 0.05078 Eigenvalues --- 0.05273 0.05485 0.06702 0.07131 0.07474 Eigenvalues --- 0.07503 0.07957 0.08503 0.09102 0.09527 Eigenvalues --- 0.10186 0.10360 0.10663 0.11406 0.11803 Eigenvalues --- 0.11875 0.12765 0.14562 0.18566 0.18954 Eigenvalues --- 0.24450 0.25499 0.25802 0.26033 0.28618 Eigenvalues --- 0.29660 0.29903 0.30415 0.31504 0.31913 Eigenvalues --- 0.31963 0.32792 0.34009 0.34985 0.35525 Eigenvalues --- 0.35900 0.36137 0.37785 0.38544 0.39533 Eigenvalues --- 0.41270 0.41597 0.43859 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56416 0.56037 0.18247 -0.16672 -0.15891 D82 R21 D71 D38 D19 1 0.14423 -0.12313 0.11804 -0.11716 0.11532 RFO step: Lambda0=1.163329592D-06 Lambda=-4.02749844D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04056763 RMS(Int)= 0.00097935 Iteration 2 RMS(Cart)= 0.00128770 RMS(Int)= 0.00026427 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00026427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86210 0.00012 0.00000 0.00013 0.00013 2.86223 R2 2.94135 -0.00002 0.00000 0.00153 0.00154 2.94288 R3 2.07683 0.00003 0.00000 -0.00080 -0.00080 2.07603 R4 2.07614 0.00001 0.00000 0.00013 0.00013 2.07627 R5 2.61379 -0.00012 0.00000 -0.00113 -0.00107 2.61272 R6 2.05817 0.00000 0.00000 -0.00035 -0.00035 2.05782 R7 4.39889 -0.00053 0.00000 -0.02966 -0.02969 4.36921 R8 2.66658 -0.00002 0.00000 0.00046 0.00056 2.66715 R9 2.05458 0.00000 0.00000 -0.00018 -0.00018 2.05440 R10 2.61478 0.00029 0.00000 -0.00086 -0.00083 2.61395 R11 2.05444 0.00000 0.00000 -0.00012 -0.00012 2.05433 R12 2.86366 0.00003 0.00000 -0.00090 -0.00090 2.86276 R13 2.05733 0.00002 0.00000 0.00034 0.00034 2.05767 R14 4.30238 0.00003 0.00000 0.02703 0.02700 4.32938 R15 2.07440 0.00002 0.00000 0.00067 0.00067 2.07507 R16 2.07643 0.00003 0.00000 -0.00007 -0.00007 2.07636 R17 2.06826 0.00001 0.00000 -0.00100 -0.00100 2.06726 R18 2.08586 -0.00022 0.00000 0.00072 0.00072 2.08658 R19 2.69964 -0.00328 0.00000 -0.01586 -0.01580 2.68384 R20 2.67888 0.00206 0.00000 0.00748 0.00763 2.68651 R21 2.61349 0.00012 0.00000 0.00078 0.00055 2.61404 R22 2.04346 0.00006 0.00000 0.00021 0.00021 2.04367 R23 2.63421 -0.00062 0.00000 -0.00130 -0.00142 2.63278 R24 2.04294 -0.00003 0.00000 0.00017 0.00017 2.04310 R25 2.62238 0.00079 0.00000 0.00716 0.00720 2.62958 A1 1.96532 0.00016 0.00000 0.00456 0.00351 1.96883 A2 1.91928 -0.00001 0.00000 0.00149 0.00182 1.92110 A3 1.89406 -0.00006 0.00000 -0.00537 -0.00504 1.88901 A4 1.93871 -0.00008 0.00000 -0.00178 -0.00153 1.93718 A5 1.90656 -0.00006 0.00000 -0.00161 -0.00123 1.90533 A6 1.83476 0.00005 0.00000 0.00239 0.00223 1.83699 A7 2.11842 -0.00003 0.00000 -0.00687 -0.00722 2.11119 A8 2.02007 0.00008 0.00000 0.00248 0.00279 2.02286 A9 1.62097 -0.00017 0.00000 0.01358 0.01336 1.63433 A10 2.07428 0.00003 0.00000 0.00273 0.00279 2.07707 A11 1.68460 0.00011 0.00000 0.00807 0.00814 1.69275 A12 1.75919 -0.00012 0.00000 -0.01833 -0.01817 1.74102 A13 2.07196 -0.00001 0.00000 -0.00135 -0.00158 2.07038 A14 2.09317 -0.00001 0.00000 0.00200 0.00211 2.09528 A15 2.09046 0.00002 0.00000 -0.00031 -0.00020 2.09026 A16 2.06443 0.00006 0.00000 0.00328 0.00302 2.06745 A17 2.09211 -0.00006 0.00000 -0.00172 -0.00159 2.09052 A18 2.10102 -0.00002 0.00000 -0.00297 -0.00286 2.09815 A19 2.08929 -0.00003 0.00000 0.01071 0.01031 2.09960 A20 2.07959 -0.00009 0.00000 -0.00274 -0.00268 2.07691 A21 1.71742 0.00003 0.00000 -0.01174 -0.01165 1.70578 A22 2.02745 0.00010 0.00000 -0.00241 -0.00215 2.02530 A23 1.66580 -0.00009 0.00000 -0.01269 -0.01285 1.65295 A24 1.71906 0.00012 0.00000 0.01215 0.01228 1.73134 A25 1.96802 -0.00010 0.00000 0.00212 0.00105 1.96907 A26 1.93518 0.00007 0.00000 0.00078 0.00104 1.93622 A27 1.90576 -0.00009 0.00000 -0.00140 -0.00103 1.90473 A28 1.92873 0.00003 0.00000 -0.00377 -0.00340 1.92533 A29 1.87932 0.00007 0.00000 0.00338 0.00367 1.88300 A30 1.84147 0.00003 0.00000 -0.00123 -0.00139 1.84008 A31 1.92668 0.00001 0.00000 0.00192 0.00191 1.92859 A32 1.91040 0.00011 0.00000 0.00300 0.00320 1.91359 A33 1.91478 -0.00032 0.00000 -0.00379 -0.00372 1.91106 A34 1.92018 -0.00094 0.00000 -0.00296 -0.00278 1.91740 A35 1.91521 0.00077 0.00000 0.00235 0.00266 1.91787 A36 1.87590 0.00037 0.00000 -0.00061 -0.00136 1.87454 A37 1.87766 -0.00018 0.00000 -0.00444 -0.00499 1.87267 A38 1.56237 0.00019 0.00000 -0.00749 -0.00729 1.55508 A39 1.77905 -0.00001 0.00000 0.00129 0.00188 1.78093 A40 2.21395 0.00000 0.00000 0.00352 0.00361 2.21756 A41 1.90791 -0.00019 0.00000 -0.00494 -0.00529 1.90263 A42 2.02065 0.00021 0.00000 0.00830 0.00840 2.02906 A43 1.85614 0.00023 0.00000 0.00816 0.00763 1.86377 A44 1.52918 -0.00009 0.00000 0.00755 0.00776 1.53694 A45 1.81910 -0.00032 0.00000 -0.02505 -0.02472 1.79438 A46 2.22401 0.00002 0.00000 -0.00033 -0.00036 2.22366 A47 1.90129 -0.00003 0.00000 0.00137 0.00121 1.90250 A48 2.02936 0.00010 0.00000 0.00238 0.00257 2.03193 A49 1.85246 0.00098 0.00000 0.00100 -0.00037 1.85209 A50 1.86434 -0.00115 0.00000 -0.01196 -0.01278 1.85156 D1 0.44975 0.00001 0.00000 0.06165 0.06167 0.51142 D2 -3.09092 0.00021 0.00000 0.05793 0.05804 -3.03288 D3 -1.28559 0.00000 0.00000 0.04466 0.04490 -1.24069 D4 2.62193 0.00000 0.00000 0.06377 0.06361 2.68554 D5 -0.91874 0.00021 0.00000 0.06005 0.05998 -0.85876 D6 0.88659 -0.00001 0.00000 0.04678 0.04684 0.93344 D7 -1.66309 0.00002 0.00000 0.06444 0.06444 -1.59865 D8 1.07942 0.00023 0.00000 0.06072 0.06082 1.14024 D9 2.88475 0.00001 0.00000 0.04746 0.04768 2.93243 D10 0.13590 -0.00006 0.00000 -0.08453 -0.08457 0.05133 D11 2.30910 -0.00004 0.00000 -0.08731 -0.08747 2.22163 D12 -1.95239 -0.00002 0.00000 -0.08919 -0.08917 -2.04156 D13 -2.02556 -0.00010 0.00000 -0.08853 -0.08841 -2.11397 D14 0.14764 -0.00008 0.00000 -0.09131 -0.09131 0.05634 D15 2.16934 -0.00006 0.00000 -0.09318 -0.09301 2.07633 D16 2.24158 -0.00008 0.00000 -0.08946 -0.08951 2.15207 D17 -1.86840 -0.00006 0.00000 -0.09224 -0.09241 -1.96081 D18 0.15330 -0.00004 0.00000 -0.09412 -0.09412 0.05918 D19 -0.56872 0.00013 0.00000 -0.00504 -0.00487 -0.57359 D20 2.82358 0.00013 0.00000 -0.00650 -0.00632 2.81726 D21 2.98395 -0.00009 0.00000 -0.00107 -0.00104 2.98291 D22 0.09307 -0.00009 0.00000 -0.00252 -0.00249 0.09058 D23 1.13127 -0.00002 0.00000 0.01482 0.01461 1.14588 D24 -1.75961 -0.00002 0.00000 0.01337 0.01316 -1.74646 D25 1.07169 0.00003 0.00000 0.03680 0.03672 1.10841 D26 -1.17001 0.00000 0.00000 0.03310 0.03294 -1.13707 D27 3.07953 -0.00005 0.00000 0.03066 0.03028 3.10981 D28 -1.05824 0.00008 0.00000 0.04046 0.04058 -1.01766 D29 2.98325 0.00005 0.00000 0.03676 0.03680 3.02005 D30 0.94960 0.00000 0.00000 0.03432 0.03414 0.98374 D31 3.11179 0.00005 0.00000 0.03981 0.03986 -3.13154 D32 0.87009 0.00002 0.00000 0.03611 0.03608 0.90617 D33 -1.16356 -0.00003 0.00000 0.03366 0.03342 -1.13014 D34 0.02873 -0.00010 0.00000 -0.02115 -0.02117 0.00755 D35 -2.87260 -0.00002 0.00000 -0.01423 -0.01424 -2.88683 D36 2.92001 -0.00011 0.00000 -0.01936 -0.01939 2.90062 D37 0.01869 -0.00003 0.00000 -0.01244 -0.01245 0.00623 D38 0.59656 0.00005 0.00000 -0.00713 -0.00732 0.58924 D39 -2.99709 0.00001 0.00000 0.00587 0.00583 -2.99126 D40 -1.17015 0.00015 0.00000 0.01221 0.01241 -1.15773 D41 -2.78657 -0.00004 0.00000 -0.01390 -0.01410 -2.80067 D42 -0.09704 -0.00007 0.00000 -0.00090 -0.00095 -0.09799 D43 1.72991 0.00006 0.00000 0.00543 0.00563 1.73554 D44 -0.65543 0.00011 0.00000 0.06490 0.06489 -0.59054 D45 -2.83217 0.00007 0.00000 0.06519 0.06536 -2.76681 D46 1.44806 -0.00002 0.00000 0.06674 0.06675 1.51481 D47 2.92517 0.00018 0.00000 0.05249 0.05237 2.97754 D48 0.74843 0.00015 0.00000 0.05278 0.05284 0.80127 D49 -1.25453 0.00006 0.00000 0.05433 0.05423 -1.20029 D50 1.14061 0.00008 0.00000 0.04586 0.04560 1.18621 D51 -1.03613 0.00004 0.00000 0.04615 0.04607 -0.99006 D52 -3.03909 -0.00005 0.00000 0.04770 0.04746 -2.99163 D53 0.93265 -0.00003 0.00000 0.04202 0.04187 0.97453 D54 -3.10273 0.00000 0.00000 0.04173 0.04171 -3.06102 D55 -1.07335 0.00025 0.00000 0.04864 0.04882 -1.02453 D56 -1.18182 0.00001 0.00000 0.03626 0.03631 -1.14551 D57 1.06599 0.00005 0.00000 0.03597 0.03615 1.10213 D58 3.09536 0.00030 0.00000 0.04288 0.04326 3.13862 D59 3.05021 -0.00009 0.00000 0.03925 0.03915 3.08936 D60 -0.98516 -0.00006 0.00000 0.03897 0.03898 -0.94618 D61 1.04421 0.00020 0.00000 0.04587 0.04609 1.09031 D62 -2.25753 -0.00015 0.00000 -0.07593 -0.07596 -2.33349 D63 1.90566 0.00037 0.00000 -0.07835 -0.07861 1.82705 D64 -0.17894 -0.00025 0.00000 -0.07915 -0.07943 -0.25838 D65 2.28010 0.00023 0.00000 0.06351 0.06333 2.34343 D66 -1.88345 0.00054 0.00000 0.06497 0.06501 -1.81844 D67 0.20433 0.00006 0.00000 0.06238 0.06236 0.26669 D68 0.07327 -0.00012 0.00000 -0.04824 -0.04828 0.02499 D69 1.81480 -0.00004 0.00000 -0.03159 -0.03174 1.78306 D70 -1.87806 0.00015 0.00000 -0.02401 -0.02408 -1.90214 D71 -1.72595 -0.00023 0.00000 -0.03617 -0.03605 -1.76200 D72 0.01558 -0.00015 0.00000 -0.01952 -0.01951 -0.00393 D73 2.60591 0.00004 0.00000 -0.01195 -0.01186 2.59406 D74 1.99191 -0.00031 0.00000 -0.05120 -0.05094 1.94097 D75 -2.54974 -0.00023 0.00000 -0.03455 -0.03440 -2.58415 D76 0.04059 -0.00004 0.00000 -0.02698 -0.02675 0.01384 D77 2.07045 -0.00004 0.00000 0.05927 0.05883 2.12928 D78 0.08680 0.00024 0.00000 0.06555 0.06558 0.15239 D79 -2.54933 0.00023 0.00000 0.05351 0.05363 -2.49570 D80 -2.12803 0.00004 0.00000 -0.01975 -0.01916 -2.14719 D81 -0.15226 0.00014 0.00000 -0.02196 -0.02180 -0.17406 D82 2.50699 0.00028 0.00000 -0.01626 -0.01608 2.49091 Item Value Threshold Converged? Maximum Force 0.003278 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.171064 0.001800 NO RMS Displacement 0.040483 0.001200 NO Predicted change in Energy=-2.443931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094540 0.837711 -0.586354 2 6 0 1.092582 1.375008 0.414391 3 6 0 0.775278 0.662367 1.555890 4 6 0 0.782980 -0.747761 1.496632 5 6 0 1.117008 -1.355325 0.299696 6 6 0 2.136662 -0.718614 -0.622180 7 1 0 1.888503 1.248913 -1.584029 8 1 0 0.945008 2.453892 0.407336 9 1 0 0.306579 1.164556 2.398508 10 1 0 0.315152 -1.324077 2.290857 11 1 0 0.989825 -2.432210 0.200802 12 1 0 2.008877 -1.091118 -1.647212 13 6 0 -2.571362 -0.076589 0.179517 14 6 0 -0.695919 -0.659277 -0.915843 15 6 0 -0.734865 0.721505 -0.842234 16 1 0 -2.835942 -0.144194 1.238832 17 1 0 -0.347534 -1.258065 -1.746293 18 1 0 -0.421821 1.428577 -1.597858 19 1 0 -3.481104 -0.060899 -0.446039 20 8 0 -1.757163 -1.183094 -0.180718 21 8 0 -1.809757 1.102656 -0.044959 22 1 0 3.088767 1.219365 -0.316111 23 1 0 3.133419 -1.059193 -0.309521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.521984 1.382591 0.000000 4 C 2.927925 2.402759 1.411394 0.000000 5 C 2.559308 2.732850 2.401225 1.383244 0.000000 6 C 1.557307 2.558874 2.916241 2.514492 1.514909 7 H 1.098588 2.154780 3.382661 3.833975 3.305402 8 H 2.218307 1.088952 2.134841 3.385764 3.814617 9 H 3.494715 2.144483 1.087142 2.167324 3.378106 10 H 4.014709 3.377955 2.167453 1.087104 2.146782 11 H 3.540112 3.814589 3.385070 2.135258 1.088870 12 H 2.202985 3.342392 3.854392 3.391825 2.157704 13 C 4.815926 3.948010 3.693298 3.665634 3.905596 14 C 3.183740 3.017710 3.165537 2.831079 2.291009 15 C 2.843328 2.312084 2.834612 3.151649 3.007767 16 H 5.348373 4.291967 3.713755 3.677954 4.239650 17 H 3.420740 3.698049 3.981605 3.472036 2.518018 18 H 2.775669 2.519014 3.459226 3.970373 3.703892 19 H 5.649336 4.870397 4.758951 4.735838 4.834697 20 O 4.368503 3.875447 3.582568 3.074955 2.919131 21 O 3.950549 2.951058 3.072292 3.538761 3.837501 22 H 1.098716 2.131341 3.027683 3.531611 3.300921 23 H 2.180401 3.257975 3.464730 2.980561 2.127146 6 7 8 9 10 6 C 0.000000 7 H 2.204064 0.000000 8 H 3.541855 2.511512 0.000000 9 H 4.002509 4.286047 2.456571 0.000000 10 H 3.488591 4.910240 4.268186 2.490974 0.000000 11 H 2.220123 4.188545 4.890670 4.270065 2.459974 12 H 1.098080 2.343977 4.233212 4.934950 4.293176 13 C 4.818755 4.975686 4.338213 3.840170 3.787603 14 C 2.848380 3.281295 3.759689 3.913603 3.427411 15 C 3.219943 2.776775 2.717455 3.432682 3.886283 16 H 5.340422 5.677118 4.662298 3.596264 3.525375 17 H 2.779544 3.363202 4.481898 4.845238 4.091710 18 H 3.479685 2.317340 2.634444 4.070775 4.821030 19 H 5.658878 5.642987 5.161675 4.892824 4.847450 20 O 3.946201 4.601611 4.568939 4.052518 3.228475 21 O 4.384567 4.008397 3.101473 3.233147 3.982500 22 H 2.180813 1.746174 2.577428 3.887509 4.578026 23 H 1.098760 2.915740 4.200571 4.502166 3.843795 11 12 13 14 15 11 H 0.000000 12 H 2.500430 0.000000 13 C 4.269830 5.034362 0.000000 14 C 2.689223 2.835015 2.248694 0.000000 15 C 3.742779 3.385515 2.248033 1.383291 0.000000 16 H 4.577009 5.718233 1.093947 3.080200 3.081362 17 H 2.637864 2.364394 3.170180 1.081465 2.210440 18 H 4.487048 3.501370 3.169403 2.213460 1.081164 19 H 5.102031 5.713498 1.104173 2.887218 2.882873 20 O 3.041676 4.042539 1.420226 1.393210 2.260574 21 O 4.515898 4.686344 1.421637 2.259089 1.391515 22 H 4.243437 2.876861 5.827710 4.267648 3.891636 23 H 2.596266 1.747865 5.809405 3.897613 4.291653 16 17 18 19 20 16 H 0.000000 17 H 4.042753 0.000000 18 H 4.043315 2.691765 0.000000 19 H 1.806090 3.597656 3.592275 0.000000 20 O 2.063540 2.108009 3.257645 2.074051 0.000000 21 O 2.062962 3.256630 2.108099 2.075603 2.290382 22 H 6.275294 4.471157 3.743110 6.694711 5.410470 23 H 6.234411 3.771060 4.526427 6.690825 4.893847 21 22 23 21 O 0.000000 22 H 4.907411 0.000000 23 H 5.401719 2.279006 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 2.081181 0.751146 -0.730362 2 6 0 1.123110 1.369889 0.266311 3 6 0 0.824064 0.731896 1.455888 4 6 0 0.796772 -0.679058 1.478156 5 6 0 1.079774 -1.362281 0.309191 6 6 0 2.085557 -0.805249 -0.677251 7 1 0 1.854565 1.109722 -1.743754 8 1 0 1.000819 2.449987 0.201111 9 1 0 0.393212 1.293098 2.281295 10 1 0 0.339936 -1.197040 2.317674 11 1 0 0.924330 -2.439503 0.276537 12 1 0 1.917859 -1.232388 -1.674853 13 6 0 -2.579433 0.000204 0.222482 14 6 0 -0.752477 -0.691300 -0.891377 15 6 0 -0.756659 0.691973 -0.896716 16 1 0 -2.813121 -0.000041 1.291177 17 1 0 -0.443752 -1.345181 -1.695551 18 1 0 -0.450240 1.346571 -1.700783 19 1 0 -3.507197 0.003076 -0.376219 20 8 0 -1.802855 -1.145284 -0.096620 21 8 0 -1.797485 1.145087 -0.091927 22 1 0 3.091888 1.122400 -0.511685 23 1 0 3.083090 -1.152456 -0.374514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509798 0.9994295 0.9281257 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 649.1059030015 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.015654 0.000527 -0.004213 Ang= -1.86 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) = -500.490556257 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000013076 0.000135308 -0.000013766 2 6 -0.000072742 -0.000097114 -0.000085030 3 6 0.000068736 0.000023629 0.000031616 4 6 -0.000032874 -0.000023006 -0.000017991 5 6 0.000054234 0.000034019 0.000050852 6 6 -0.000000066 -0.000068403 0.000077737 7 1 0.000071194 0.000047069 0.000010464 8 1 -0.000020579 0.000000714 0.000003619 9 1 -0.000012990 -0.000003771 -0.000002213 10 1 -0.000005162 0.000000653 -0.000005167 11 1 0.000046544 -0.000004057 -0.000017483 12 1 -0.000073015 0.000006266 0.000008486 13 6 -0.000046469 0.000249520 -0.000193188 14 6 -0.000115042 0.000096264 -0.000058486 15 6 -0.000176501 -0.000024498 0.000099604 16 1 -0.000041941 -0.000019176 -0.000024929 17 1 -0.000035930 -0.000020029 0.000000173 18 1 0.000012921 -0.000031894 -0.000025630 19 1 -0.000042016 0.000076634 -0.000021237 20 8 0.000300877 -0.000154220 0.000195359 21 8 0.000156688 -0.000166550 0.000040618 22 1 -0.000021133 0.000011472 0.000044017 23 1 -0.000001656 -0.000068828 -0.000097425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300877 RMS 0.000084194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195447 RMS 0.000039363 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 7 8 9 11 12 13 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 --- -0.03840 0.00064 0.00168 0.00362 0.00554 Eigenvalues --- 0.01338 0.01438 0.01500 0.01610 0.02282 Eigenvalues --- 0.02425 0.02490 0.02838 0.03178 0.03353 Eigenvalues --- 0.03618 0.04075 0.04364 0.04643 0.05080 Eigenvalues --- 0.05276 0.05487 0.06707 0.07137 0.07476 Eigenvalues --- 0.07504 0.07957 0.08505 0.09116 0.09527 Eigenvalues --- 0.10186 0.10360 0.10663 0.11418 0.11804 Eigenvalues --- 0.11874 0.12757 0.14575 0.18614 0.18974 Eigenvalues --- 0.24381 0.25506 0.25842 0.25917 0.28647 Eigenvalues --- 0.29486 0.29892 0.30417 0.31508 0.31912 Eigenvalues --- 0.31923 0.32793 0.34011 0.34985 0.35524 Eigenvalues --- 0.35900 0.36137 0.37736 0.38521 0.39523 Eigenvalues --- 0.41284 0.41577 0.43867 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56397 0.56095 0.18291 -0.16632 -0.15963 D82 R21 D71 D38 D19 1 0.14495 -0.12305 0.11997 -0.11800 0.11440 RFO step: Lambda0=4.160821764D-09 Lambda=-7.62407409D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02782182 RMS(Int)= 0.00052977 Iteration 2 RMS(Cart)= 0.00070874 RMS(Int)= 0.00014080 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00014080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 -0.00004 0.00000 -0.00016 -0.00015 2.86209 R2 2.94288 0.00010 0.00000 0.00129 0.00131 2.94420 R3 2.07603 -0.00001 0.00000 -0.00056 -0.00056 2.07547 R4 2.07627 0.00000 0.00000 -0.00003 -0.00003 2.07625 R5 2.61272 0.00001 0.00000 0.00047 0.00050 2.61322 R6 2.05782 0.00000 0.00000 0.00003 0.00003 2.05785 R7 4.36921 -0.00002 0.00000 -0.02815 -0.02815 4.34106 R8 2.66715 0.00001 0.00000 0.00007 0.00011 2.66726 R9 2.05440 0.00000 0.00000 -0.00018 -0.00018 2.05422 R10 2.61395 -0.00002 0.00000 -0.00135 -0.00133 2.61262 R11 2.05433 0.00000 0.00000 -0.00011 -0.00011 2.05422 R12 2.86276 -0.00005 0.00000 -0.00084 -0.00083 2.86193 R13 2.05767 0.00000 0.00000 0.00012 0.00012 2.05778 R14 4.32938 0.00002 0.00000 0.02424 0.02420 4.35358 R15 2.07507 0.00000 0.00000 0.00048 0.00048 2.07555 R16 2.07636 -0.00001 0.00000 -0.00008 -0.00008 2.07628 R17 2.06726 -0.00001 0.00000 -0.00116 -0.00116 2.06610 R18 2.08658 0.00005 0.00000 0.00117 0.00117 2.08775 R19 2.68384 0.00017 0.00000 0.00152 0.00150 2.68534 R20 2.68651 -0.00017 0.00000 -0.00380 -0.00373 2.68277 R21 2.61404 -0.00005 0.00000 0.00029 0.00019 2.61423 R22 2.04367 0.00000 0.00000 -0.00010 -0.00010 2.04357 R23 2.63278 -0.00006 0.00000 -0.00039 -0.00045 2.63233 R24 2.04310 0.00000 0.00000 0.00068 0.00068 2.04379 R25 2.62958 -0.00020 0.00000 0.00252 0.00257 2.63215 A1 1.96883 -0.00003 0.00000 0.00031 -0.00011 1.96873 A2 1.92110 0.00000 0.00000 0.00129 0.00143 1.92253 A3 1.88901 0.00000 0.00000 -0.00307 -0.00296 1.88606 A4 1.93718 0.00003 0.00000 -0.00055 -0.00044 1.93674 A5 1.90533 0.00003 0.00000 0.00090 0.00103 1.90636 A6 1.83699 -0.00002 0.00000 0.00111 0.00105 1.83804 A7 2.11119 0.00002 0.00000 -0.00484 -0.00504 2.10616 A8 2.02286 -0.00003 0.00000 0.00032 0.00041 2.02328 A9 1.63433 0.00001 0.00000 0.01073 0.01066 1.64499 A10 2.07707 0.00000 0.00000 -0.00068 -0.00068 2.07639 A11 1.69275 0.00001 0.00000 0.00689 0.00695 1.69969 A12 1.74102 -0.00001 0.00000 -0.00493 -0.00489 1.73612 A13 2.07038 -0.00001 0.00000 -0.00166 -0.00172 2.06866 A14 2.09528 0.00001 0.00000 0.00143 0.00146 2.09674 A15 2.09026 0.00000 0.00000 -0.00011 -0.00008 2.09018 A16 2.06745 -0.00001 0.00000 0.00161 0.00154 2.06899 A17 2.09052 0.00000 0.00000 -0.00031 -0.00027 2.09025 A18 2.09815 0.00000 0.00000 -0.00155 -0.00152 2.09664 A19 2.09960 0.00003 0.00000 0.00759 0.00740 2.10700 A20 2.07691 0.00000 0.00000 0.00039 0.00039 2.07730 A21 1.70578 0.00000 0.00000 -0.00945 -0.00939 1.69639 A22 2.02530 -0.00003 0.00000 -0.00211 -0.00202 2.02329 A23 1.65295 -0.00001 0.00000 -0.00967 -0.00974 1.64321 A24 1.73134 0.00000 0.00000 0.00564 0.00568 1.73702 A25 1.96907 -0.00001 0.00000 0.00057 0.00015 1.96922 A26 1.93622 0.00001 0.00000 0.00025 0.00036 1.93658 A27 1.90473 0.00004 0.00000 0.00161 0.00174 1.90647 A28 1.92533 -0.00001 0.00000 -0.00322 -0.00308 1.92224 A29 1.88300 -0.00001 0.00000 0.00304 0.00317 1.88616 A30 1.84008 -0.00001 0.00000 -0.00229 -0.00235 1.83773 A31 1.92859 -0.00002 0.00000 0.00209 0.00208 1.93067 A32 1.91359 -0.00004 0.00000 -0.00228 -0.00214 1.91145 A33 1.91106 0.00000 0.00000 0.00165 0.00178 1.91284 A34 1.91740 0.00010 0.00000 0.00125 0.00141 1.91881 A35 1.91787 -0.00003 0.00000 -0.00004 0.00012 1.91799 A36 1.87454 -0.00001 0.00000 -0.00281 -0.00341 1.87112 A37 1.87267 0.00001 0.00000 -0.00534 -0.00550 1.86718 A38 1.55508 -0.00001 0.00000 -0.01054 -0.01047 1.54461 A39 1.78093 -0.00002 0.00000 0.00244 0.00265 1.78358 A40 2.21756 0.00001 0.00000 0.00447 0.00445 2.22201 A41 1.90263 0.00001 0.00000 -0.00133 -0.00156 1.90106 A42 2.02906 -0.00001 0.00000 0.00501 0.00512 2.03417 A43 1.86377 0.00000 0.00000 0.00600 0.00581 1.86958 A44 1.53694 0.00000 0.00000 0.01094 0.01102 1.54796 A45 1.79438 -0.00002 0.00000 -0.01178 -0.01152 1.78285 A46 2.22366 -0.00001 0.00000 -0.00400 -0.00402 2.21964 A47 1.90250 0.00004 0.00000 -0.00148 -0.00164 1.90085 A48 2.03193 -0.00002 0.00000 0.00183 0.00195 2.03387 A49 1.85209 -0.00010 0.00000 -0.00771 -0.00862 1.84347 A50 1.85156 0.00003 0.00000 -0.00627 -0.00694 1.84462 D1 0.51142 0.00003 0.00000 0.04103 0.04102 0.55244 D2 -3.03288 0.00001 0.00000 0.02708 0.02710 -3.00577 D3 -1.24069 0.00001 0.00000 0.02708 0.02714 -1.21354 D4 2.68554 0.00004 0.00000 0.04151 0.04146 2.72700 D5 -0.85876 0.00002 0.00000 0.02756 0.02754 -0.83122 D6 0.93344 0.00002 0.00000 0.02757 0.02758 0.96101 D7 -1.59865 0.00001 0.00000 0.04182 0.04182 -1.55682 D8 1.14024 0.00000 0.00000 0.02787 0.02791 1.16815 D9 2.93243 -0.00001 0.00000 0.02787 0.02794 2.96038 D10 0.05133 -0.00003 0.00000 -0.05376 -0.05376 -0.00243 D11 2.22163 -0.00004 0.00000 -0.05739 -0.05743 2.16420 D12 -2.04156 -0.00004 0.00000 -0.05907 -0.05904 -2.10060 D13 -2.11397 -0.00002 0.00000 -0.05527 -0.05522 -2.16919 D14 0.05634 -0.00003 0.00000 -0.05889 -0.05889 -0.00256 D15 2.07633 -0.00003 0.00000 -0.06057 -0.06051 2.01582 D16 2.15207 -0.00003 0.00000 -0.05683 -0.05685 2.09522 D17 -1.96081 -0.00004 0.00000 -0.06046 -0.06052 -2.02134 D18 0.05918 -0.00004 0.00000 -0.06214 -0.06214 -0.00296 D19 -0.57359 -0.00002 0.00000 -0.00884 -0.00878 -0.58237 D20 2.81726 -0.00001 0.00000 -0.00724 -0.00718 2.81008 D21 2.98291 0.00000 0.00000 0.00535 0.00535 2.98826 D22 0.09058 0.00001 0.00000 0.00695 0.00695 0.09753 D23 1.14588 0.00000 0.00000 0.00715 0.00708 1.15296 D24 -1.74646 0.00001 0.00000 0.00875 0.00868 -1.73778 D25 1.10841 0.00003 0.00000 0.02083 0.02083 1.12924 D26 -1.13707 0.00004 0.00000 0.01996 0.01985 -1.11721 D27 3.10981 0.00006 0.00000 0.01638 0.01620 3.12601 D28 -1.01766 0.00000 0.00000 0.02275 0.02283 -0.99483 D29 3.02005 0.00001 0.00000 0.02188 0.02185 3.04190 D30 0.98374 0.00004 0.00000 0.01830 0.01820 1.00194 D31 -3.13154 0.00001 0.00000 0.02279 0.02286 -3.10868 D32 0.90617 0.00002 0.00000 0.02192 0.02188 0.92805 D33 -1.13014 0.00004 0.00000 0.01834 0.01823 -1.11191 D34 0.00755 0.00000 0.00000 -0.00618 -0.00618 0.00137 D35 -2.88683 0.00001 0.00000 -0.00486 -0.00486 -2.89169 D36 2.90062 -0.00001 0.00000 -0.00754 -0.00755 2.89307 D37 0.00623 0.00000 0.00000 -0.00622 -0.00622 0.00001 D38 0.58924 0.00000 0.00000 -0.01021 -0.01029 0.57895 D39 -2.99126 0.00000 0.00000 0.00424 0.00425 -2.98701 D40 -1.15773 0.00001 0.00000 0.00523 0.00533 -1.15240 D41 -2.80067 -0.00001 0.00000 -0.01135 -0.01144 -2.81212 D42 -0.09799 0.00000 0.00000 0.00310 0.00310 -0.09489 D43 1.73554 0.00000 0.00000 0.00409 0.00418 1.73972 D44 -0.59054 0.00001 0.00000 0.04261 0.04263 -0.54791 D45 -2.76681 0.00002 0.00000 0.04433 0.04441 -2.72240 D46 1.51481 0.00005 0.00000 0.04705 0.04707 1.56188 D47 2.97754 0.00000 0.00000 0.02805 0.02803 3.00557 D48 0.80127 0.00001 0.00000 0.02977 0.02980 0.83107 D49 -1.20029 0.00004 0.00000 0.03249 0.03246 -1.16783 D50 1.18621 0.00001 0.00000 0.02711 0.02703 1.21324 D51 -0.99006 0.00001 0.00000 0.02884 0.02881 -0.96126 D52 -2.99163 0.00004 0.00000 0.03155 0.03147 -2.96016 D53 0.97453 0.00002 0.00000 0.02439 0.02431 0.99884 D54 -3.06102 0.00003 0.00000 0.02388 0.02389 -3.03713 D55 -1.02453 0.00001 0.00000 0.02681 0.02696 -0.99757 D56 -1.14551 -0.00001 0.00000 0.02033 0.02031 -1.12519 D57 1.10213 0.00000 0.00000 0.01982 0.01989 1.12202 D58 3.13862 -0.00002 0.00000 0.02275 0.02296 -3.12160 D59 3.08936 0.00002 0.00000 0.02368 0.02360 3.11296 D60 -0.94618 0.00003 0.00000 0.02316 0.02318 -0.92301 D61 1.09031 0.00001 0.00000 0.02610 0.02625 1.11655 D62 -2.33349 -0.00006 0.00000 -0.06646 -0.06638 -2.39987 D63 1.82705 -0.00007 0.00000 -0.06839 -0.06849 1.75857 D64 -0.25838 -0.00009 0.00000 -0.06738 -0.06740 -0.32578 D65 2.34343 0.00004 0.00000 0.05433 0.05424 2.39768 D66 -1.81844 -0.00001 0.00000 0.05796 0.05805 -1.76039 D67 0.26669 0.00010 0.00000 0.05777 0.05779 0.32448 D68 0.02499 -0.00001 0.00000 -0.02718 -0.02719 -0.00220 D69 1.78306 -0.00001 0.00000 -0.00934 -0.00942 1.77364 D70 -1.90214 0.00000 0.00000 -0.01586 -0.01598 -1.91812 D71 -1.76200 -0.00001 0.00000 -0.01069 -0.01063 -1.77263 D72 -0.00393 -0.00001 0.00000 0.00715 0.00714 0.00321 D73 2.59406 0.00000 0.00000 0.00063 0.00058 2.59464 D74 1.94097 -0.00002 0.00000 -0.02753 -0.02746 1.91351 D75 -2.58415 -0.00002 0.00000 -0.00969 -0.00969 -2.59384 D76 0.01384 -0.00001 0.00000 -0.01621 -0.01625 -0.00241 D77 2.12928 0.00006 0.00000 0.04584 0.04557 2.17486 D78 0.15239 0.00006 0.00000 0.05122 0.05111 0.20350 D79 -2.49570 0.00004 0.00000 0.03633 0.03626 -2.45944 D80 -2.14719 -0.00006 0.00000 -0.02659 -0.02641 -2.17360 D81 -0.17406 -0.00006 0.00000 -0.02594 -0.02589 -0.19995 D82 2.49091 -0.00005 0.00000 -0.03356 -0.03360 2.45731 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.119679 0.001800 NO RMS Displacement 0.027833 0.001200 NO Predicted change in Energy=-4.192113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098129 0.844393 -0.577297 2 6 0 1.079882 1.370256 0.412909 3 6 0 0.775341 0.656781 1.557677 4 6 0 0.805754 -0.753212 1.501209 5 6 0 1.140232 -1.359390 0.304509 6 6 0 2.131048 -0.711985 -0.640352 7 1 0 1.916148 1.274237 -1.571462 8 1 0 0.919863 2.447371 0.404542 9 1 0 0.298670 1.152899 2.399299 10 1 0 0.352345 -1.335138 2.299617 11 1 0 1.025912 -2.438054 0.208644 12 1 0 1.963069 -1.067253 -1.665974 13 6 0 -2.581103 -0.057391 0.168792 14 6 0 -0.704620 -0.672674 -0.892369 15 6 0 -0.730465 0.709378 -0.837277 16 1 0 -2.898399 -0.104753 1.214000 17 1 0 -0.366266 -1.289750 -1.713454 18 1 0 -0.418502 1.400130 -1.608793 19 1 0 -3.457514 -0.047690 -0.503796 20 8 0 -1.755029 -1.174970 -0.127708 21 8 0 -1.799637 1.109437 -0.039203 22 1 0 3.087918 1.215363 -0.277553 23 1 0 3.136941 -1.063850 -0.372853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514552 0.000000 3 C 2.518547 1.382854 0.000000 4 C 2.922800 2.401804 1.411451 0.000000 5 C 2.559650 2.732465 2.401775 1.382540 0.000000 6 C 1.558003 2.559304 2.922806 2.518806 1.514468 7 H 1.098293 2.155525 3.387360 3.845105 3.325253 8 H 2.218526 1.088968 2.134670 3.385178 3.814446 9 H 3.491898 2.145526 1.087049 2.167247 3.377568 10 H 4.009333 3.377593 2.167290 1.087048 2.145182 11 H 3.541442 3.814166 3.385363 2.134920 1.088933 12 H 2.204053 3.323135 3.843816 3.386598 2.155275 13 C 4.823389 3.937078 3.701995 3.705443 3.944865 14 C 3.202525 3.010276 3.156020 2.831419 2.303817 15 C 2.843723 2.297189 2.829491 3.157159 3.013799 16 H 5.392116 4.317884 3.767548 3.771438 4.325717 17 H 3.452341 3.699783 3.973984 3.463461 2.519238 18 H 2.776014 2.516609 3.464731 3.975902 3.702071 19 H 5.627289 4.841372 4.760569 4.763745 4.849039 20 O 4.373418 3.848008 3.549453 3.064125 2.933148 21 O 3.943649 2.926441 3.063566 3.553926 3.854357 22 H 1.098703 2.129070 3.004679 3.499650 3.280493 23 H 2.182273 3.282344 3.502095 3.007164 2.129087 6 7 8 9 10 6 C 0.000000 7 H 2.204139 0.000000 8 H 3.541229 2.504680 0.000000 9 H 4.009348 4.289277 2.457761 0.000000 10 H 3.492208 4.923370 4.268578 2.490612 0.000000 11 H 2.218430 4.212173 4.890501 4.268816 2.458105 12 H 1.098332 2.343867 4.210452 4.921965 4.288602 13 C 4.825720 5.002698 4.311169 3.838366 3.844239 14 C 2.847116 3.334675 3.749080 3.895431 3.427070 15 C 3.201142 2.804042 2.699317 3.425091 3.897772 16 H 5.394691 5.730644 4.663442 3.634264 3.641394 17 H 2.778837 3.435637 4.483983 4.829431 4.077156 18 H 3.449509 2.338339 2.634663 4.079247 4.832345 19 H 5.629561 5.635925 5.119750 4.896764 4.902211 20 O 3.946993 4.643338 4.534280 4.002802 3.218476 21 O 4.373698 4.022690 3.063112 3.217308 4.009620 22 H 2.182177 1.746629 2.585258 3.866437 4.542050 23 H 1.098720 2.897179 4.224742 4.544731 3.869065 11 12 13 14 15 11 H 0.000000 12 H 2.504307 0.000000 13 C 4.322002 5.003568 0.000000 14 C 2.706203 2.805481 2.241835 0.000000 15 C 3.753017 3.331409 2.241645 1.383391 0.000000 16 H 4.674960 5.731887 1.093333 3.093863 3.093620 17 H 2.636517 2.340419 3.157066 1.081410 2.212881 18 H 4.485651 3.429742 3.156109 2.211706 1.081525 19 H 5.130548 5.636745 1.104792 2.849564 2.849765 20 O 3.072807 4.025186 1.421019 1.392970 2.259201 21 O 4.542008 4.641370 1.419662 2.258953 1.392873 22 H 4.223235 2.898851 5.827257 4.280891 3.892218 23 H 2.585154 1.746468 5.831155 3.896217 4.279819 16 17 18 19 20 16 H 0.000000 17 H 4.047950 0.000000 18 H 4.047558 2.692422 0.000000 19 H 1.807398 3.544263 3.542993 0.000000 20 O 2.062242 2.111025 3.257462 2.076213 0.000000 21 O 2.062051 3.257877 2.110841 2.074451 2.286556 22 H 6.308996 4.502087 3.755172 6.670020 5.402803 23 H 6.313739 3.757752 4.498879 6.673572 4.899369 21 22 23 21 O 0.000000 22 H 4.894509 0.000000 23 H 5.404100 2.281731 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 2.080309 0.784311 -0.706509 2 6 0 1.099319 1.365345 0.290448 3 6 0 0.813781 0.700316 1.468791 4 6 0 0.817440 -0.711123 1.464112 5 6 0 1.107899 -1.367094 0.282269 6 6 0 2.083676 -0.773677 -0.712380 7 1 0 1.878677 1.180668 -1.710747 8 1 0 0.958391 2.444251 0.246254 9 1 0 0.369444 1.235948 2.303859 10 1 0 0.375908 -1.254642 2.295563 11 1 0 0.971733 -2.446204 0.229781 12 1 0 1.881151 -1.163182 -1.719158 13 6 0 -2.591919 -0.000985 0.198298 14 6 0 -0.756710 -0.690163 -0.889299 15 6 0 -0.756340 0.693222 -0.885077 16 1 0 -2.881056 -0.003891 1.252703 17 1 0 -0.452209 -1.343285 -1.695623 18 1 0 -0.453493 1.349131 -1.689914 19 1 0 -3.486237 0.000514 -0.450360 20 8 0 -1.794428 -1.144097 -0.078465 21 8 0 -1.795774 1.142454 -0.073989 22 1 0 3.084457 1.147311 -0.447539 23 1 0 3.090122 -1.134384 -0.459114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550569 0.9990340 0.9272366 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 649.2167791715 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009130 -0.000308 -0.002674 Ang= -1.09 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) = -500.490579667 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000031465 -0.000195512 -0.000003842 2 6 0.000048086 0.000145331 0.000075916 3 6 -0.000047985 -0.000044957 -0.000020097 4 6 0.000016287 0.000054689 0.000014414 5 6 -0.000032724 -0.000083721 -0.000044662 6 6 -0.000015733 0.000152439 -0.000105591 7 1 -0.000002213 -0.000035281 -0.000026867 8 1 -0.000025113 -0.000011551 -0.000020865 9 1 0.000014511 0.000004872 -0.000001477 10 1 0.000017045 -0.000001804 0.000012589 11 1 -0.000021702 -0.000000355 0.000030377 12 1 0.000000673 0.000022597 -0.000013663 13 6 0.000022426 -0.000404768 0.000222075 14 6 0.000178213 -0.000229000 0.000033695 15 6 0.000323852 0.000054347 -0.000242915 16 1 0.000038249 0.000029520 0.000037355 17 1 0.000010326 0.000014402 -0.000004028 18 1 0.000005841 0.000037146 0.000036270 19 1 0.000098226 -0.000117849 0.000002270 20 8 -0.000438349 0.000289083 -0.000133347 21 8 -0.000270207 0.000308966 0.000071039 22 1 0.000021202 -0.000067204 0.000035755 23 1 0.000027623 0.000078609 0.000045600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438349 RMS 0.000126590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390605 RMS 0.000061614 Search for a saddle point. Step number 20 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 9 11 12 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03833 0.00069 0.00213 0.00354 0.00557 Eigenvalues --- 0.01338 0.01436 0.01500 0.01609 0.02280 Eigenvalues --- 0.02412 0.02489 0.02833 0.03174 0.03340 Eigenvalues --- 0.03618 0.04075 0.04364 0.04639 0.05081 Eigenvalues --- 0.05277 0.05488 0.06693 0.07136 0.07475 Eigenvalues --- 0.07503 0.07957 0.08504 0.09119 0.09526 Eigenvalues --- 0.10194 0.10348 0.10662 0.11442 0.11805 Eigenvalues --- 0.11874 0.12742 0.14578 0.18626 0.18977 Eigenvalues --- 0.24333 0.25501 0.25777 0.25877 0.28655 Eigenvalues --- 0.29302 0.29888 0.30417 0.31508 0.31861 Eigenvalues --- 0.31919 0.32794 0.34017 0.34984 0.35524 Eigenvalues --- 0.35900 0.36137 0.37738 0.38523 0.39526 Eigenvalues --- 0.41284 0.41542 0.43867 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56565 0.55938 0.18235 -0.16702 -0.15952 D82 R21 D71 D38 D19 1 0.14759 -0.12289 0.12002 -0.11778 0.11435 RFO step: Lambda0=3.365509925D-08 Lambda=-1.54788049D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00768939 RMS(Int)= 0.00006641 Iteration 2 RMS(Cart)= 0.00008128 RMS(Int)= 0.00001951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86209 0.00008 0.00000 0.00016 0.00016 2.86225 R2 2.94420 -0.00018 0.00000 -0.00064 -0.00063 2.94357 R3 2.07547 0.00001 0.00000 0.00007 0.00007 2.07555 R4 2.07625 0.00001 0.00000 0.00004 0.00004 2.07629 R5 2.61322 0.00000 0.00000 -0.00018 -0.00018 2.61304 R6 2.05785 -0.00001 0.00000 -0.00007 -0.00007 2.05778 R7 4.34106 0.00002 0.00000 0.00756 0.00756 4.34862 R8 2.66726 -0.00002 0.00000 -0.00001 -0.00001 2.66724 R9 2.05422 0.00000 0.00000 0.00006 0.00006 2.05428 R10 2.61262 0.00003 0.00000 0.00047 0.00047 2.61309 R11 2.05422 0.00000 0.00000 0.00006 0.00006 2.05429 R12 2.86193 0.00008 0.00000 0.00029 0.00030 2.86223 R13 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R14 4.35358 -0.00002 0.00000 -0.00533 -0.00534 4.34825 R15 2.07555 0.00000 0.00000 -0.00004 -0.00004 2.07550 R16 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 R17 2.06610 0.00002 0.00000 0.00050 0.00050 2.06660 R18 2.08775 -0.00008 0.00000 -0.00056 -0.00056 2.08719 R19 2.68534 -0.00029 0.00000 -0.00121 -0.00122 2.68412 R20 2.68277 0.00027 0.00000 0.00187 0.00187 2.68464 R21 2.61423 0.00013 0.00000 0.00002 0.00001 2.61424 R22 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R23 2.63233 0.00013 0.00000 -0.00034 -0.00035 2.63198 R24 2.04379 0.00000 0.00000 -0.00025 -0.00025 2.04354 R25 2.63215 0.00039 0.00000 -0.00003 -0.00002 2.63213 A1 1.96873 0.00005 0.00000 0.00049 0.00048 1.96921 A2 1.92253 0.00001 0.00000 0.00013 0.00013 1.92266 A3 1.88606 0.00000 0.00000 0.00002 0.00002 1.88608 A4 1.93674 -0.00004 0.00000 -0.00007 -0.00007 1.93668 A5 1.90636 -0.00005 0.00000 -0.00075 -0.00075 1.90561 A6 1.83804 0.00003 0.00000 0.00015 0.00015 1.83819 A7 2.10616 -0.00005 0.00000 0.00013 0.00012 2.10628 A8 2.02328 0.00005 0.00000 0.00035 0.00035 2.02363 A9 1.64499 -0.00001 0.00000 -0.00137 -0.00137 1.64362 A10 2.07639 0.00001 0.00000 0.00063 0.00062 2.07701 A11 1.69969 0.00000 0.00000 -0.00139 -0.00139 1.69831 A12 1.73612 0.00000 0.00000 0.00012 0.00012 1.73624 A13 2.06866 0.00001 0.00000 0.00029 0.00029 2.06895 A14 2.09674 -0.00001 0.00000 -0.00009 -0.00010 2.09664 A15 2.09018 0.00000 0.00000 0.00008 0.00008 2.09025 A16 2.06899 0.00001 0.00000 -0.00007 -0.00006 2.06893 A17 2.09025 -0.00001 0.00000 -0.00002 -0.00002 2.09022 A18 2.09664 0.00000 0.00000 0.00007 0.00007 2.09671 A19 2.10700 -0.00004 0.00000 -0.00115 -0.00115 2.10585 A20 2.07730 0.00000 0.00000 -0.00041 -0.00041 2.07689 A21 1.69639 0.00001 0.00000 0.00234 0.00234 1.69873 A22 2.02329 0.00004 0.00000 0.00050 0.00051 2.02380 A23 1.64321 0.00000 0.00000 0.00098 0.00098 1.64419 A24 1.73702 0.00000 0.00000 -0.00084 -0.00084 1.73618 A25 1.96922 0.00002 0.00000 -0.00007 -0.00007 1.96915 A26 1.93658 -0.00001 0.00000 0.00006 0.00007 1.93665 A27 1.90647 -0.00006 0.00000 -0.00090 -0.00090 1.90557 A28 1.92224 0.00001 0.00000 0.00061 0.00061 1.92285 A29 1.88616 0.00001 0.00000 -0.00030 -0.00030 1.88587 A30 1.83773 0.00003 0.00000 0.00060 0.00060 1.83833 A31 1.93067 0.00005 0.00000 -0.00075 -0.00075 1.92992 A32 1.91145 0.00005 0.00000 0.00090 0.00093 1.91238 A33 1.91284 -0.00001 0.00000 -0.00082 -0.00079 1.91205 A34 1.91881 -0.00017 0.00000 -0.00109 -0.00106 1.91775 A35 1.91799 0.00004 0.00000 0.00003 0.00006 1.91804 A36 1.87112 0.00004 0.00000 0.00180 0.00169 1.87282 A37 1.86718 -0.00001 0.00000 0.00115 0.00115 1.86833 A38 1.54461 0.00000 0.00000 0.00198 0.00198 1.54659 A39 1.78358 0.00006 0.00000 0.00102 0.00103 1.78461 A40 2.22201 0.00000 0.00000 -0.00128 -0.00128 2.22073 A41 1.90106 -0.00004 0.00000 0.00063 0.00059 1.90166 A42 2.03417 0.00002 0.00000 -0.00167 -0.00166 2.03252 A43 1.86958 0.00000 0.00000 -0.00115 -0.00116 1.86843 A44 1.54796 -0.00001 0.00000 -0.00227 -0.00227 1.54570 A45 1.78285 0.00004 0.00000 0.00210 0.00213 1.78498 A46 2.21964 0.00002 0.00000 0.00134 0.00135 2.22099 A47 1.90085 -0.00006 0.00000 0.00078 0.00075 1.90160 A48 2.03387 0.00003 0.00000 -0.00130 -0.00129 2.03259 A49 1.84347 0.00017 0.00000 0.00429 0.00415 1.84762 A50 1.84462 -0.00007 0.00000 0.00289 0.00276 1.84738 D1 0.55244 0.00000 0.00000 -0.00347 -0.00347 0.54897 D2 -3.00577 0.00001 0.00000 -0.00050 -0.00050 -3.00627 D3 -1.21354 0.00001 0.00000 -0.00100 -0.00101 -1.21455 D4 2.72700 -0.00002 0.00000 -0.00310 -0.00310 2.72390 D5 -0.83122 -0.00001 0.00000 -0.00013 -0.00013 -0.83135 D6 0.96101 0.00000 0.00000 -0.00064 -0.00064 0.96037 D7 -1.55682 0.00002 0.00000 -0.00285 -0.00285 -1.55967 D8 1.16815 0.00004 0.00000 0.00012 0.00012 1.16827 D9 2.96038 0.00004 0.00000 -0.00038 -0.00039 2.95999 D10 -0.00243 -0.00001 0.00000 0.00439 0.00439 0.00196 D11 2.16420 0.00002 0.00000 0.00519 0.00519 2.16939 D12 -2.10060 0.00000 0.00000 0.00542 0.00542 -2.09518 D13 -2.16919 -0.00002 0.00000 0.00390 0.00390 -2.16529 D14 -0.00256 0.00000 0.00000 0.00471 0.00471 0.00215 D15 2.01582 -0.00001 0.00000 0.00494 0.00494 2.02076 D16 2.09522 -0.00001 0.00000 0.00421 0.00421 2.09942 D17 -2.02134 0.00002 0.00000 0.00501 0.00501 -2.01633 D18 -0.00296 0.00000 0.00000 0.00524 0.00524 0.00229 D19 -0.58237 0.00003 0.00000 0.00171 0.00171 -0.58066 D20 2.81008 0.00001 0.00000 0.00048 0.00048 2.81056 D21 2.98826 0.00000 0.00000 -0.00128 -0.00128 2.98698 D22 0.09753 -0.00002 0.00000 -0.00251 -0.00251 0.09502 D23 1.15296 0.00000 0.00000 -0.00075 -0.00075 1.15220 D24 -1.73778 -0.00002 0.00000 -0.00198 -0.00198 -1.73976 D25 1.12924 -0.00003 0.00000 -0.00305 -0.00305 1.12619 D26 -1.11721 -0.00005 0.00000 -0.00338 -0.00339 -1.12060 D27 3.12601 -0.00009 0.00000 -0.00170 -0.00172 3.12429 D28 -0.99483 0.00002 0.00000 -0.00268 -0.00267 -0.99750 D29 3.04190 0.00000 0.00000 -0.00301 -0.00301 3.03889 D30 1.00194 -0.00004 0.00000 -0.00133 -0.00135 1.00059 D31 -3.10868 0.00001 0.00000 -0.00298 -0.00297 -3.11165 D32 0.92805 -0.00001 0.00000 -0.00331 -0.00331 0.92474 D33 -1.11191 -0.00004 0.00000 -0.00163 -0.00165 -1.11356 D34 0.00137 -0.00001 0.00000 -0.00107 -0.00107 0.00030 D35 -2.89169 -0.00002 0.00000 -0.00102 -0.00102 -2.89271 D36 2.89307 0.00000 0.00000 0.00013 0.00013 2.89320 D37 0.00001 0.00000 0.00000 0.00018 0.00018 0.00019 D38 0.57895 0.00000 0.00000 0.00231 0.00231 0.58126 D39 -2.98701 0.00000 0.00000 -0.00037 -0.00037 -2.98738 D40 -1.15240 0.00000 0.00000 -0.00006 -0.00005 -1.15245 D41 -2.81212 0.00000 0.00000 0.00225 0.00225 -2.80987 D42 -0.09489 0.00000 0.00000 -0.00043 -0.00043 -0.09532 D43 1.73972 0.00000 0.00000 -0.00011 -0.00011 1.73961 D44 -0.54791 0.00001 0.00000 -0.00406 -0.00406 -0.55197 D45 -2.72240 0.00000 0.00000 -0.00456 -0.00456 -2.72697 D46 1.56188 -0.00004 0.00000 -0.00543 -0.00543 1.55644 D47 3.00557 0.00002 0.00000 -0.00126 -0.00126 3.00431 D48 0.83107 0.00001 0.00000 -0.00176 -0.00176 0.82931 D49 -1.16783 -0.00003 0.00000 -0.00263 -0.00263 -1.17047 D50 1.21324 0.00002 0.00000 -0.00091 -0.00091 1.21233 D51 -0.96126 0.00001 0.00000 -0.00141 -0.00141 -0.96267 D52 -2.96016 -0.00004 0.00000 -0.00228 -0.00228 -2.96244 D53 0.99884 -0.00001 0.00000 -0.00334 -0.00335 0.99549 D54 -3.03713 -0.00002 0.00000 -0.00373 -0.00373 -3.04086 D55 -0.99757 0.00001 0.00000 -0.00491 -0.00489 -1.00246 D56 -1.12519 0.00003 0.00000 -0.00274 -0.00275 -1.12794 D57 1.12202 0.00002 0.00000 -0.00313 -0.00313 1.11889 D58 -3.12160 0.00005 0.00000 -0.00431 -0.00429 -3.12589 D59 3.11296 -0.00002 0.00000 -0.00334 -0.00335 3.10962 D60 -0.92301 -0.00002 0.00000 -0.00373 -0.00373 -0.92674 D61 1.11655 0.00001 0.00000 -0.00491 -0.00489 1.11166 D62 -2.39987 0.00004 0.00000 0.02654 0.02656 -2.37331 D63 1.75857 0.00006 0.00000 0.02759 0.02757 1.78614 D64 -0.32578 0.00008 0.00000 0.02710 0.02710 -0.29868 D65 2.39768 -0.00003 0.00000 -0.02377 -0.02378 2.37389 D66 -1.76039 0.00006 0.00000 -0.02521 -0.02519 -1.78558 D67 0.32448 -0.00010 0.00000 -0.02544 -0.02543 0.29905 D68 -0.00220 -0.00001 0.00000 0.00331 0.00331 0.00111 D69 1.77364 -0.00001 0.00000 -0.00006 -0.00006 1.77357 D70 -1.91812 -0.00003 0.00000 0.00109 0.00107 -1.91705 D71 -1.77263 0.00000 0.00000 0.00029 0.00029 -1.77234 D72 0.00321 0.00000 0.00000 -0.00309 -0.00309 0.00012 D73 2.59464 -0.00002 0.00000 -0.00194 -0.00195 2.59268 D74 1.91351 0.00003 0.00000 0.00531 0.00531 1.91882 D75 -2.59384 0.00003 0.00000 0.00193 0.00194 -2.59190 D76 -0.00241 0.00001 0.00000 0.00308 0.00307 0.00066 D77 2.17486 -0.00005 0.00000 -0.01639 -0.01642 2.15844 D78 0.20350 -0.00005 0.00000 -0.01840 -0.01842 0.18508 D79 -2.45944 -0.00001 0.00000 -0.01403 -0.01404 -2.47348 D80 -2.17360 0.00009 0.00000 0.01389 0.01390 -2.15970 D81 -0.19995 0.00008 0.00000 0.01387 0.01388 -0.18607 D82 2.45731 0.00007 0.00000 0.01573 0.01573 2.47304 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.049147 0.001800 NO RMS Displacement 0.007688 0.001200 NO Predicted change in Energy=-7.770783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099147 0.843469 -0.576118 2 6 0 1.080775 1.371730 0.412813 3 6 0 0.771758 0.658327 1.556313 4 6 0 0.799534 -0.751705 1.499627 5 6 0 1.134916 -1.358335 0.303124 6 6 0 2.131095 -0.712662 -0.637527 7 1 0 1.918520 1.272360 -1.570984 8 1 0 0.921926 2.448970 0.403488 9 1 0 0.294747 1.155299 2.397276 10 1 0 0.343598 -1.332899 2.297175 11 1 0 1.018865 -2.436813 0.207332 12 1 0 1.968762 -1.068803 -1.663730 13 6 0 -2.577138 -0.061102 0.173861 14 6 0 -0.702530 -0.671308 -0.899521 15 6 0 -0.730679 0.710648 -0.843002 16 1 0 -2.872392 -0.110261 1.225701 17 1 0 -0.361563 -1.285826 -1.721434 18 1 0 -0.416509 1.403764 -1.611313 19 1 0 -3.467752 -0.052377 -0.479316 20 8 0 -1.756916 -1.176662 -0.142725 21 8 0 -1.803040 1.109192 -0.048479 22 1 0 3.089235 1.213340 -0.275932 23 1 0 3.135355 -1.064211 -0.363522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514636 0.000000 3 C 2.518630 1.382761 0.000000 4 C 2.922719 2.401924 1.411444 0.000000 5 C 2.559443 2.732804 2.401935 1.382788 0.000000 6 C 1.557670 2.559507 2.922386 2.518334 1.514626 7 H 1.098331 2.155723 3.387047 3.844167 3.323684 8 H 2.218808 1.088929 2.134938 3.385383 3.814579 9 H 3.492015 2.145408 1.087078 2.167313 3.377827 10 H 4.009282 3.377761 2.167297 1.087082 2.145477 11 H 3.541335 3.814585 3.385366 2.134882 1.088926 12 H 2.203789 3.325170 3.845058 3.387400 2.155839 13 C 4.821655 3.935790 3.693759 3.692764 3.934319 14 C 3.201332 3.012706 3.157938 2.831708 2.300992 15 C 2.845485 2.301189 2.831390 3.157205 3.012431 16 H 5.373299 4.299374 3.738965 3.737583 4.297366 17 H 3.449745 3.701075 3.975899 3.465353 2.518639 18 H 2.777424 2.517930 3.464319 3.975268 3.701510 19 H 5.639350 4.849028 4.756293 4.755523 4.847916 20 O 4.374697 3.854273 3.556418 3.068118 2.931634 21 O 3.946653 2.932253 3.067282 3.554287 3.852778 22 H 1.098723 2.129171 3.005971 3.500963 3.281491 23 H 2.181323 3.279909 3.498499 3.004171 2.129010 6 7 8 9 10 6 C 0.000000 7 H 2.203825 0.000000 8 H 3.541429 2.505224 0.000000 9 H 4.008925 4.289222 2.458075 0.000000 10 H 3.491750 4.922439 4.268846 2.490689 0.000000 11 H 2.218905 4.210672 4.890680 4.268896 2.458059 12 H 1.098309 2.343538 4.212361 4.923487 4.289484 13 C 4.821861 5.003354 4.312383 3.830265 3.828398 14 C 2.846012 3.331457 3.751376 3.898708 3.427966 15 C 3.202778 2.804235 2.703073 3.427625 3.897547 16 H 5.373024 5.717161 4.650005 3.606244 3.603538 17 H 2.777898 3.430121 4.484566 4.832557 4.080281 18 H 3.452218 2.339071 2.635012 4.078775 4.831497 19 H 5.639867 5.653193 5.128874 4.887705 4.886208 20 O 3.946740 4.641817 4.540898 4.012352 3.223303 21 O 4.375334 4.024258 3.069970 3.222507 4.009234 22 H 2.181345 1.746773 2.585657 3.867632 4.543428 23 H 1.098728 2.897968 4.222560 4.540626 3.865929 11 12 13 14 15 11 H 0.000000 12 H 2.504922 0.000000 13 C 4.310030 5.005738 0.000000 14 C 2.702838 2.806745 2.244695 0.000000 15 C 3.751083 3.335720 2.244776 1.383398 0.000000 16 H 4.646697 5.718775 1.093599 3.088631 3.088747 17 H 2.636379 2.341120 3.162415 1.081403 2.212193 18 H 4.485287 3.435965 3.162435 2.212324 1.081394 19 H 5.127060 5.656115 1.104495 2.864629 2.864619 20 O 3.068465 4.025639 1.420375 1.392786 2.259533 21 O 4.539024 4.645341 1.420652 2.259552 1.392861 22 H 4.224168 2.896484 5.825316 4.279981 3.894357 23 H 2.586396 1.746855 5.824739 3.895000 4.280917 16 17 18 19 20 16 H 0.000000 17 H 4.046211 0.000000 18 H 4.046267 2.692404 0.000000 19 H 1.806900 3.565482 3.565367 0.000000 20 O 2.062544 2.109799 3.257612 2.074673 0.000000 21 O 2.062551 3.257721 2.109903 2.075122 2.288261 22 H 6.288706 4.499257 3.756295 6.681129 5.405094 23 H 6.287183 3.757855 4.501513 6.681185 4.898542 21 22 23 21 O 0.000000 22 H 4.898667 0.000000 23 H 5.404690 2.279701 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 2.082666 0.777582 -0.708249 2 6 0 1.103368 1.366601 0.285812 3 6 0 0.813607 0.707165 1.466155 4 6 0 0.812689 -0.704278 1.467421 5 6 0 1.101953 -1.366202 0.288317 6 6 0 2.082979 -0.780086 -0.705739 7 1 0 1.881874 1.168871 -1.714681 8 1 0 0.965015 2.445561 0.236109 9 1 0 0.370508 1.247836 2.298667 10 1 0 0.368722 -1.242852 2.300835 11 1 0 0.962534 -2.445116 0.240737 12 1 0 1.884509 -1.174663 -1.711323 13 6 0 -2.586707 -0.000078 0.208568 14 6 0 -0.755673 -0.691850 -0.890259 15 6 0 -0.755672 0.691548 -0.890514 16 1 0 -2.852594 -0.000010 1.269353 17 1 0 -0.450247 -1.346394 -1.695070 18 1 0 -0.450401 1.346010 -1.695437 19 1 0 -3.495337 -0.000040 -0.419366 20 8 0 -1.797447 -1.144154 -0.084045 21 8 0 -1.796985 1.144107 -0.083719 22 1 0 3.087863 1.139231 -0.451381 23 1 0 3.087747 -1.140462 -0.445404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532177 0.9991809 0.9275632 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 649.1539401918 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002052 0.000168 0.000608 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) = -500.490586407 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 0.000007297 0.000005246 -0.000000368 2 6 0.000000530 -0.000008851 -0.000015769 3 6 0.000010864 -0.000000580 -0.000003000 4 6 -0.000008308 -0.000003141 -0.000008513 5 6 0.000006974 -0.000002084 0.000014663 6 6 -0.000001902 0.000008710 0.000006113 7 1 0.000001356 0.000001918 -0.000000279 8 1 0.000003241 -0.000000388 0.000006408 9 1 0.000003365 0.000000001 0.000001481 10 1 0.000002610 -0.000000589 0.000000077 11 1 0.000000778 0.000000920 -0.000008594 12 1 -0.000002826 -0.000000547 -0.000000862 13 6 -0.000047553 0.000085799 0.000000944 14 6 0.000013338 0.000050168 -0.000013798 15 6 -0.000032834 0.000004534 0.000027048 16 1 0.000000121 -0.000007530 -0.000001674 17 1 0.000000049 -0.000007254 0.000007333 18 1 -0.000004144 -0.000003260 -0.000002253 19 1 -0.000013030 0.000028956 -0.000002489 20 8 0.000052697 -0.000080720 0.000029413 21 8 0.000007990 -0.000068119 -0.000028777 22 1 0.000000279 -0.000000589 -0.000000350 23 1 -0.000000893 -0.000002601 -0.000006753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085799 RMS 0.000021713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081965 RMS 0.000010760 Search for a saddle point. Step number 21 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 9 11 12 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03831 0.00076 0.00224 0.00334 0.00538 Eigenvalues --- 0.01338 0.01434 0.01508 0.01606 0.02279 Eigenvalues --- 0.02396 0.02489 0.02825 0.03179 0.03348 Eigenvalues --- 0.03617 0.04075 0.04364 0.04640 0.05079 Eigenvalues --- 0.05276 0.05489 0.06656 0.07135 0.07474 Eigenvalues --- 0.07503 0.07961 0.08504 0.09122 0.09515 Eigenvalues --- 0.10236 0.10406 0.10668 0.11476 0.11806 Eigenvalues --- 0.11874 0.12760 0.14579 0.18632 0.18979 Eigenvalues --- 0.24469 0.25509 0.25833 0.25890 0.28654 Eigenvalues --- 0.29409 0.29890 0.30418 0.31508 0.31887 Eigenvalues --- 0.31920 0.32807 0.34024 0.34984 0.35524 Eigenvalues --- 0.35900 0.36137 0.37807 0.38563 0.39546 Eigenvalues --- 0.41285 0.41570 0.43866 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56455 0.56016 0.18254 -0.16693 -0.16020 D82 R21 D71 D38 D19 1 0.14797 -0.12278 0.11992 -0.11764 0.11444 RFO step: Lambda0=2.166665736D-09 Lambda=-2.68019250D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107944 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86223 R2 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94356 R3 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34862 0.00002 0.00000 -0.00022 -0.00022 4.34840 R8 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66723 R9 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R10 2.61309 -0.00001 0.00000 -0.00003 -0.00003 2.61306 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 4.34825 0.00000 0.00000 0.00007 0.00007 4.34831 R15 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R16 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R17 2.06660 0.00000 0.00000 -0.00005 -0.00005 2.06655 R18 2.08719 0.00001 0.00000 0.00006 0.00006 2.08725 R19 2.68412 0.00008 0.00000 0.00031 0.00031 2.68443 R20 2.68464 -0.00004 0.00000 -0.00025 -0.00025 2.68440 R21 2.61424 -0.00001 0.00000 0.00000 0.00000 2.61424 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63198 0.00003 0.00000 0.00018 0.00018 2.63216 R24 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R25 2.63213 -0.00003 0.00000 -0.00004 -0.00004 2.63209 A1 1.96921 -0.00001 0.00000 -0.00004 -0.00004 1.96917 A2 1.92266 0.00000 0.00000 0.00007 0.00007 1.92273 A3 1.88608 0.00000 0.00000 -0.00009 -0.00009 1.88599 A4 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A5 1.90561 0.00000 0.00000 0.00002 0.00002 1.90563 A6 1.83819 0.00000 0.00000 0.00005 0.00005 1.83824 A7 2.10628 0.00000 0.00000 -0.00018 -0.00018 2.10610 A8 2.02363 0.00000 0.00000 0.00006 0.00006 2.02369 A9 1.64362 0.00001 0.00000 0.00026 0.00026 1.64388 A10 2.07701 0.00000 0.00000 -0.00007 -0.00007 2.07694 A11 1.69831 0.00000 0.00000 0.00017 0.00018 1.69848 A12 1.73624 0.00000 0.00000 0.00003 0.00003 1.73627 A13 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A14 2.09664 0.00000 0.00000 0.00003 0.00003 2.09667 A15 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09025 A16 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A17 2.09022 0.00000 0.00000 0.00002 0.00002 2.09025 A18 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09669 A19 2.10585 0.00000 0.00000 0.00020 0.00020 2.10605 A20 2.07689 0.00000 0.00000 0.00006 0.00006 2.07695 A21 1.69873 0.00000 0.00000 -0.00021 -0.00021 1.69852 A22 2.02380 0.00000 0.00000 -0.00011 -0.00011 2.02368 A23 1.64419 0.00000 0.00000 -0.00023 -0.00023 1.64396 A24 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A25 1.96915 0.00000 0.00000 0.00003 0.00003 1.96918 A26 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A27 1.90557 0.00000 0.00000 0.00005 0.00005 1.90563 A28 1.92285 0.00000 0.00000 -0.00011 -0.00011 1.92274 A29 1.88587 0.00000 0.00000 0.00009 0.00009 1.88595 A30 1.83833 0.00000 0.00000 -0.00008 -0.00008 1.83825 A31 1.92992 0.00000 0.00000 0.00013 0.00013 1.93005 A32 1.91238 0.00000 0.00000 -0.00016 -0.00016 1.91222 A33 1.91205 0.00001 0.00000 0.00017 0.00017 1.91222 A34 1.91775 0.00004 0.00000 0.00019 0.00019 1.91794 A35 1.91804 -0.00002 0.00000 -0.00014 -0.00014 1.91791 A36 1.87282 -0.00002 0.00000 -0.00020 -0.00020 1.87262 A37 1.86833 0.00001 0.00000 0.00005 0.00005 1.86838 A38 1.54659 -0.00001 0.00000 -0.00045 -0.00045 1.54614 A39 1.78461 0.00000 0.00000 0.00021 0.00021 1.78483 A40 2.22073 0.00000 0.00000 0.00014 0.00014 2.22087 A41 1.90166 0.00000 0.00000 -0.00010 -0.00010 1.90155 A42 2.03252 0.00000 0.00000 0.00009 0.00009 2.03261 A43 1.86843 -0.00001 0.00000 -0.00005 -0.00005 1.86838 A44 1.54570 0.00000 0.00000 0.00027 0.00027 1.54597 A45 1.78498 0.00001 0.00000 -0.00013 -0.00013 1.78486 A46 2.22099 0.00000 0.00000 -0.00009 -0.00009 2.22090 A47 1.90160 0.00000 0.00000 -0.00002 -0.00002 1.90158 A48 2.03259 0.00000 0.00000 0.00005 0.00006 2.03264 A49 1.84762 -0.00002 0.00000 -0.00038 -0.00038 1.84724 A50 1.84738 0.00004 0.00000 -0.00012 -0.00012 1.84726 D1 0.54897 0.00000 0.00000 0.00134 0.00134 0.55031 D2 -3.00627 0.00000 0.00000 0.00082 0.00082 -3.00545 D3 -1.21455 0.00000 0.00000 0.00100 0.00100 -1.21355 D4 2.72390 0.00000 0.00000 0.00135 0.00135 2.72525 D5 -0.83135 0.00000 0.00000 0.00084 0.00084 -0.83051 D6 0.96037 0.00000 0.00000 0.00101 0.00101 0.96139 D7 -1.55967 0.00000 0.00000 0.00140 0.00140 -1.55827 D8 1.16827 0.00000 0.00000 0.00088 0.00088 1.16916 D9 2.95999 0.00000 0.00000 0.00106 0.00106 2.96106 D10 0.00196 0.00000 0.00000 -0.00175 -0.00175 0.00020 D11 2.16939 0.00000 0.00000 -0.00186 -0.00186 2.16753 D12 -2.09518 0.00000 0.00000 -0.00192 -0.00192 -2.09710 D13 -2.16529 0.00000 0.00000 -0.00181 -0.00181 -2.16710 D14 0.00215 0.00000 0.00000 -0.00192 -0.00192 0.00023 D15 2.02076 0.00000 0.00000 -0.00198 -0.00198 2.01878 D16 2.09942 0.00000 0.00000 -0.00188 -0.00188 2.09754 D17 -2.01633 0.00000 0.00000 -0.00199 -0.00199 -2.01832 D18 0.00229 0.00000 0.00000 -0.00205 -0.00205 0.00024 D19 -0.58066 -0.00001 0.00000 -0.00026 -0.00026 -0.58091 D20 2.81056 0.00000 0.00000 -0.00038 -0.00038 2.81018 D21 2.98698 0.00000 0.00000 0.00024 0.00024 2.98722 D22 0.09502 0.00000 0.00000 0.00012 0.00012 0.09514 D23 1.15220 0.00000 0.00000 0.00012 0.00012 1.15233 D24 -1.73976 0.00000 0.00000 0.00000 0.00000 -1.73976 D25 1.12619 0.00000 0.00000 0.00083 0.00083 1.12702 D26 -1.12060 0.00000 0.00000 0.00084 0.00084 -1.11976 D27 3.12429 0.00001 0.00000 0.00073 0.00073 3.12502 D28 -0.99750 0.00000 0.00000 0.00094 0.00094 -0.99656 D29 3.03889 0.00000 0.00000 0.00095 0.00095 3.03984 D30 1.00059 0.00000 0.00000 0.00084 0.00084 1.00143 D31 -3.11165 0.00000 0.00000 0.00095 0.00095 -3.11070 D32 0.92474 0.00000 0.00000 0.00096 0.00096 0.92570 D33 -1.11356 0.00001 0.00000 0.00085 0.00085 -1.11271 D34 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00002 D35 -2.89271 0.00000 0.00000 -0.00027 -0.00027 -2.89298 D36 2.89320 0.00000 0.00000 -0.00016 -0.00016 2.89304 D37 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00005 D38 0.58126 0.00000 0.00000 -0.00026 -0.00026 0.58100 D39 -2.98738 0.00000 0.00000 0.00011 0.00011 -2.98727 D40 -1.15245 0.00000 0.00000 0.00010 0.00010 -1.15235 D41 -2.80987 0.00000 0.00000 -0.00027 -0.00027 -2.81014 D42 -0.09532 0.00000 0.00000 0.00010 0.00010 -0.09522 D43 1.73961 0.00000 0.00000 0.00009 0.00009 1.73969 D44 -0.55197 0.00000 0.00000 0.00134 0.00134 -0.55063 D45 -2.72697 0.00000 0.00000 0.00138 0.00138 -2.72559 D46 1.55644 0.00000 0.00000 0.00148 0.00148 1.55793 D47 3.00431 0.00000 0.00000 0.00094 0.00094 3.00524 D48 0.82931 0.00000 0.00000 0.00098 0.00098 0.83029 D49 -1.17047 0.00000 0.00000 0.00108 0.00108 -1.16938 D50 1.21233 0.00000 0.00000 0.00099 0.00099 1.21331 D51 -0.96267 0.00000 0.00000 0.00103 0.00103 -0.96164 D52 -2.96244 0.00000 0.00000 0.00113 0.00113 -2.96131 D53 0.99549 0.00000 0.00000 0.00096 0.00096 0.99645 D54 -3.04086 0.00000 0.00000 0.00095 0.00095 -3.03991 D55 -1.00246 0.00000 0.00000 0.00096 0.00096 -1.00150 D56 -1.12794 0.00000 0.00000 0.00083 0.00083 -1.12711 D57 1.11889 0.00000 0.00000 0.00083 0.00083 1.11972 D58 -3.12589 0.00000 0.00000 0.00083 0.00083 -3.12506 D59 3.10962 0.00000 0.00000 0.00099 0.00099 3.11060 D60 -0.92674 0.00001 0.00000 0.00098 0.00098 -0.92575 D61 1.11166 0.00000 0.00000 0.00099 0.00099 1.11265 D62 -2.37331 0.00000 0.00000 -0.00245 -0.00245 -2.37576 D63 1.78614 -0.00002 0.00000 -0.00262 -0.00262 1.78352 D64 -0.29868 0.00000 0.00000 -0.00244 -0.00244 -0.30112 D65 2.37389 0.00000 0.00000 0.00188 0.00188 2.37577 D66 -1.78558 -0.00001 0.00000 0.00206 0.00206 -1.78352 D67 0.29905 0.00001 0.00000 0.00209 0.00209 0.30114 D68 0.00111 0.00000 0.00000 -0.00104 -0.00104 0.00007 D69 1.77357 0.00000 0.00000 -0.00077 -0.00077 1.77281 D70 -1.91705 -0.00001 0.00000 -0.00086 -0.00086 -1.91791 D71 -1.77234 0.00001 0.00000 -0.00055 -0.00055 -1.77290 D72 0.00012 0.00000 0.00000 -0.00028 -0.00028 -0.00016 D73 2.59268 0.00000 0.00000 -0.00037 -0.00037 2.59231 D74 1.91882 0.00001 0.00000 -0.00082 -0.00082 1.91800 D75 -2.59190 0.00000 0.00000 -0.00054 -0.00054 -2.59245 D76 0.00066 0.00000 0.00000 -0.00064 -0.00064 0.00002 D77 2.15844 0.00002 0.00000 0.00200 0.00200 2.16044 D78 0.18508 0.00001 0.00000 0.00188 0.00188 0.18696 D79 -2.47348 0.00000 0.00000 0.00162 0.00162 -2.47186 D80 -2.15970 -0.00001 0.00000 -0.00080 -0.00080 -2.16050 D81 -0.18607 -0.00001 0.00000 -0.00093 -0.00093 -0.18700 D82 2.47304 -0.00001 0.00000 -0.00106 -0.00106 2.47198 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005084 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-1.329266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099321 0.843766 -0.575817 2 6 0 1.080544 1.371634 0.412894 3 6 0 0.772004 0.658112 1.556460 4 6 0 0.800440 -0.751899 1.499814 5 6 0 1.135626 -1.358394 0.303203 6 6 0 2.130828 -0.712330 -0.638222 7 1 0 1.919445 1.273347 -1.570510 8 1 0 0.921375 2.448826 0.403706 9 1 0 0.294965 1.154875 2.397531 10 1 0 0.345104 -1.333304 2.297545 11 1 0 1.019982 -2.436915 0.207386 12 1 0 1.967078 -1.067822 -1.664437 13 6 0 -2.577756 -0.060442 0.173302 14 6 0 -0.702728 -0.671867 -0.898407 15 6 0 -0.730675 0.710131 -0.842829 16 1 0 -2.875082 -0.108724 1.224572 17 1 0 -0.362148 -1.287122 -1.719932 18 1 0 -0.416420 1.402606 -1.611692 19 1 0 -3.467019 -0.052033 -0.481766 20 8 0 -1.756836 -1.176472 -0.140551 21 8 0 -1.803001 1.109337 -0.048629 22 1 0 3.089311 1.213154 -0.274709 23 1 0 3.135357 -1.064329 -0.365805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.518500 1.382770 0.000000 4 C 2.922582 2.401926 1.411435 0.000000 5 C 2.559471 2.732786 2.401910 1.382774 0.000000 6 C 1.557665 2.559462 2.922523 2.518471 1.514630 7 H 1.098321 2.155761 3.387193 3.844566 3.324339 8 H 2.218837 1.088927 2.134904 3.385369 3.814568 9 H 3.491889 2.145438 1.087079 2.167300 3.377787 10 H 4.009130 3.377791 2.167300 1.087077 2.145450 11 H 3.541362 3.814570 3.385363 2.134911 1.088927 12 H 2.203803 3.324484 3.844636 3.387231 2.155771 13 C 4.822221 3.935913 3.694636 3.694585 3.935830 14 C 3.201981 3.012552 3.157539 2.831499 2.301028 15 C 2.845704 2.301074 2.831490 3.157503 3.012518 16 H 5.375251 4.300845 3.741580 3.741510 4.300741 17 H 3.450871 3.701255 3.975547 3.464800 2.518229 18 H 2.777461 2.518097 3.464651 3.975439 3.701187 19 H 5.638745 4.848461 4.756888 4.756856 4.848411 20 O 4.375015 3.853553 3.555358 3.067690 2.931953 21 O 3.946717 2.932003 3.067664 3.555247 3.853441 22 H 1.098724 2.129098 3.005190 3.499900 3.280812 23 H 2.181353 3.280631 3.499620 3.004993 2.129077 6 7 8 9 10 6 C 0.000000 7 H 2.203805 0.000000 8 H 3.541369 2.505079 0.000000 9 H 4.009070 4.289326 2.458056 0.000000 10 H 3.491869 4.922909 4.268867 2.490692 0.000000 11 H 2.218834 4.211412 4.890678 4.268880 2.458085 12 H 1.098320 2.343537 4.211594 4.923000 4.289357 13 C 4.822270 5.004467 4.312010 3.831020 3.830888 14 C 2.845764 3.333372 3.751258 3.898152 3.427764 15 C 3.202102 2.805328 2.702995 3.427778 3.898061 16 H 5.375265 5.719274 4.650589 3.608561 3.608389 17 H 2.777663 3.432782 4.484928 4.832044 4.079517 18 H 3.450952 2.339801 2.635546 4.079376 4.831901 19 H 5.638826 5.652963 5.127998 4.888712 4.888611 20 O 3.946775 4.643429 4.540024 4.010851 3.222897 21 O 4.375054 4.024876 3.069376 3.222923 4.010659 22 H 2.181357 1.746800 2.585939 3.866864 4.542203 23 H 1.098723 2.897324 4.223283 4.541885 3.866690 11 12 13 14 15 11 H 0.000000 12 H 2.505021 0.000000 13 C 4.311903 5.004759 0.000000 14 C 2.702943 2.805610 2.244579 0.000000 15 C 3.751220 3.333771 2.244552 1.383398 0.000000 16 H 4.650448 5.719507 1.093574 3.089223 3.089200 17 H 2.635691 2.340185 3.161961 1.081404 2.212271 18 H 4.484888 3.433199 3.161976 2.212281 1.081401 19 H 5.127940 5.653313 1.104524 2.863405 2.863362 20 O 3.069283 4.025117 1.420541 1.392880 2.259529 21 O 4.539899 4.643744 1.420521 2.259516 1.392840 22 H 4.223451 2.897171 5.825668 4.280404 3.894623 23 H 2.585991 1.746806 5.825640 3.894687 4.280475 16 17 18 19 20 16 H 0.000000 17 H 4.046426 0.000000 18 H 4.046423 2.692452 0.000000 19 H 1.806985 3.563526 3.563547 0.000000 20 O 2.062553 2.109938 3.257701 2.074974 0.000000 21 O 2.062540 3.257656 2.109925 2.074932 2.288122 22 H 6.290405 4.500291 3.756802 6.680497 5.404947 23 H 6.290299 3.757105 4.500347 6.680535 4.898659 21 22 23 21 O 0.000000 22 H 4.898634 0.000000 23 H 5.404887 2.279769 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 2.082716 0.778794 -0.707401 2 6 0 1.102874 1.366397 0.286949 3 6 0 0.813629 0.705742 1.466748 4 6 0 0.813570 -0.705693 1.466776 5 6 0 1.102781 -1.366389 0.286987 6 6 0 2.082777 -0.778871 -0.707264 7 1 0 1.882681 1.171634 -1.713370 8 1 0 0.964055 2.445346 0.238349 9 1 0 0.370390 1.245405 2.299840 10 1 0 0.370243 -1.245287 2.299865 11 1 0 0.963921 -2.445333 0.238405 12 1 0 1.883003 -1.171903 -1.713208 13 6 0 -2.587398 0.000009 0.207666 14 6 0 -0.755776 -0.691687 -0.889990 15 6 0 -0.755791 0.691711 -0.889957 16 1 0 -2.855402 -0.000010 1.267891 17 1 0 -0.450613 -1.346182 -1.694941 18 1 0 -0.450520 1.346270 -1.694812 19 1 0 -3.494711 0.000061 -0.422221 20 8 0 -1.797198 -1.144070 -0.083204 21 8 0 -1.797165 1.144053 -0.083155 22 1 0 3.087770 1.139911 -0.449224 23 1 0 3.087799 -1.139858 -0.448782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533891 0.9990716 0.9274495 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 649.1463097945 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000389 -0.000038 -0.000072 Ang= -0.05 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) = -500.490586539 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000000073 -0.000001987 -0.000001027 2 6 0.000000044 -0.000000272 0.000000703 3 6 0.000003236 0.000001253 0.000000882 4 6 0.000000842 -0.000000582 -0.000003710 5 6 0.000000616 -0.000001113 0.000001325 6 6 -0.000001119 0.000002074 -0.000001489 7 1 -0.000000358 0.000000354 -0.000001379 8 1 0.000000737 -0.000000069 -0.000000801 9 1 0.000000284 -0.000000321 -0.000000851 10 1 0.000001126 -0.000000085 -0.000000141 11 1 -0.000000601 0.000000190 -0.000000530 12 1 -0.000001068 0.000000371 -0.000001115 13 6 0.000003750 -0.000007880 -0.000011474 14 6 -0.000012727 -0.000001579 0.000007467 15 6 0.000001282 -0.000004419 -0.000001315 16 1 0.000002501 -0.000000039 0.000000727 17 1 0.000001915 -0.000000398 0.000002206 18 1 -0.000003680 0.000000104 -0.000000627 19 1 -0.000002794 -0.000003028 0.000004391 20 8 0.000004219 0.000012466 0.000000571 21 8 0.000000992 0.000005258 0.000008895 22 1 0.000000216 -0.000000764 -0.000001146 23 1 0.000000661 0.000000466 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012727 RMS 0.000003522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011767 RMS 0.000001681 Search for a saddle point. Step number 22 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 9 11 12 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03830 0.00070 0.00210 0.00333 0.00525 Eigenvalues --- 0.01338 0.01431 0.01514 0.01606 0.02275 Eigenvalues --- 0.02382 0.02489 0.02816 0.03179 0.03341 Eigenvalues --- 0.03617 0.04075 0.04364 0.04637 0.05078 Eigenvalues --- 0.05275 0.05488 0.06627 0.07131 0.07473 Eigenvalues --- 0.07503 0.07964 0.08503 0.09124 0.09508 Eigenvalues --- 0.10260 0.10437 0.10673 0.11500 0.11807 Eigenvalues --- 0.11874 0.12761 0.14579 0.18634 0.18979 Eigenvalues --- 0.24530 0.25511 0.25829 0.25891 0.28654 Eigenvalues --- 0.29411 0.29890 0.30417 0.31508 0.31884 Eigenvalues --- 0.31920 0.32817 0.34029 0.34984 0.35524 Eigenvalues --- 0.35900 0.36138 0.37847 0.38593 0.39561 Eigenvalues --- 0.41285 0.41581 0.43865 Eigenvectors required to have negative eigenvalues: R7 R14 D73 D75 D79 1 0.56390 0.56086 0.18212 -0.16722 -0.15965 D82 R21 D71 D38 D19 1 0.14803 -0.12259 0.11960 -0.11778 0.11429 RFO step: Lambda0=7.689402934D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013822 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R2 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34840 0.00000 0.00000 -0.00020 -0.00020 4.34820 R8 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R9 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R10 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61306 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 4.34831 0.00000 0.00000 0.00013 0.00013 4.34844 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 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R19 2.68443 -0.00001 0.00000 -0.00005 -0.00005 2.68439 R20 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63216 -0.00001 0.00000 -0.00006 -0.00006 2.63211 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63209 0.00000 0.00000 0.00005 0.00005 2.63214 A1 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A2 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A3 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88596 A4 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A5 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A6 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A7 2.10610 0.00000 0.00000 -0.00004 -0.00004 2.10606 A8 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A9 1.64388 0.00000 0.00000 0.00008 0.00008 1.64396 A10 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A11 1.69848 0.00000 0.00000 0.00004 0.00004 1.69852 A12 1.73627 0.00000 0.00000 -0.00002 -0.00002 1.73625 A13 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A14 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A15 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A16 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 2.10605 0.00000 0.00000 0.00003 0.00003 2.10608 A20 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A21 1.69852 0.00000 0.00000 -0.00006 -0.00006 1.69847 A22 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A23 1.64396 0.00000 0.00000 -0.00005 -0.00005 1.64391 A24 1.73626 0.00000 0.00000 0.00001 0.00001 1.73628 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A27 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A28 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A29 1.88595 0.00000 0.00000 0.00002 0.00002 1.88598 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A31 1.93005 0.00000 0.00000 0.00000 0.00000 1.93004 A32 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A33 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A34 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91791 0.00000 0.00000 0.00005 0.00005 1.91796 A36 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A37 1.86838 0.00000 0.00000 -0.00004 -0.00004 1.86835 A38 1.54614 0.00000 0.00000 -0.00012 -0.00012 1.54602 A39 1.78483 0.00000 0.00000 0.00002 0.00002 1.78485 A40 2.22087 0.00000 0.00000 0.00002 0.00002 2.22090 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03261 0.00000 0.00000 0.00005 0.00005 2.03265 A43 1.86838 0.00000 0.00000 0.00004 0.00004 1.86842 A44 1.54597 0.00000 0.00000 0.00011 0.00011 1.54608 A45 1.78486 0.00000 0.00000 -0.00004 -0.00004 1.78482 A46 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22087 A47 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90155 A48 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03263 A49 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A50 1.84726 -0.00001 0.00000 -0.00006 -0.00006 1.84720 D1 0.55031 0.00000 0.00000 0.00025 0.00025 0.55056 D2 -3.00545 0.00000 0.00000 0.00014 0.00014 -3.00531 D3 -1.21355 0.00000 0.00000 0.00016 0.00016 -1.21338 D4 2.72525 0.00000 0.00000 0.00026 0.00026 2.72551 D5 -0.83051 0.00000 0.00000 0.00015 0.00015 -0.83036 D6 0.96139 0.00000 0.00000 0.00018 0.00018 0.96157 D7 -1.55827 0.00000 0.00000 0.00027 0.00027 -1.55800 D8 1.16916 0.00000 0.00000 0.00016 0.00016 1.16932 D9 2.96106 0.00000 0.00000 0.00018 0.00018 2.96124 D10 0.00020 0.00000 0.00000 -0.00030 -0.00030 -0.00010 D11 2.16753 0.00000 0.00000 -0.00031 -0.00031 2.16722 D12 -2.09710 0.00000 0.00000 -0.00032 -0.00032 -2.09742 D13 -2.16710 0.00000 0.00000 -0.00032 -0.00032 -2.16742 D14 0.00023 0.00000 0.00000 -0.00033 -0.00033 -0.00011 D15 2.01878 0.00000 0.00000 -0.00034 -0.00034 2.01844 D16 2.09754 0.00000 0.00000 -0.00033 -0.00033 2.09721 D17 -2.01832 0.00000 0.00000 -0.00034 -0.00034 -2.01866 D18 0.00024 0.00000 0.00000 -0.00035 -0.00035 -0.00011 D19 -0.58091 0.00000 0.00000 -0.00008 -0.00008 -0.58099 D20 2.81018 0.00000 0.00000 -0.00002 -0.00002 2.81017 D21 2.98722 0.00000 0.00000 0.00004 0.00004 2.98726 D22 0.09514 0.00000 0.00000 0.00010 0.00010 0.09524 D23 1.15233 0.00000 0.00000 0.00003 0.00003 1.15236 D24 -1.73976 0.00000 0.00000 0.00009 0.00009 -1.73967 D25 1.12702 0.00000 0.00000 0.00007 0.00007 1.12709 D26 -1.11976 0.00000 0.00000 0.00004 0.00004 -1.11972 D27 3.12502 0.00000 0.00000 0.00003 0.00003 3.12505 D28 -0.99656 0.00000 0.00000 0.00009 0.00009 -0.99647 D29 3.03984 0.00000 0.00000 0.00006 0.00006 3.03990 D30 1.00143 0.00000 0.00000 0.00005 0.00005 1.00148 D31 -3.11070 0.00000 0.00000 0.00008 0.00008 -3.11062 D32 0.92570 0.00000 0.00000 0.00005 0.00005 0.92575 D33 -1.11271 0.00000 0.00000 0.00004 0.00004 -1.11267 D34 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D35 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D36 2.89304 0.00000 0.00000 -0.00007 -0.00007 2.89298 D37 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D38 0.58100 0.00000 0.00000 -0.00007 -0.00007 0.58093 D39 -2.98727 0.00000 0.00000 0.00004 0.00004 -2.98723 D40 -1.15235 0.00000 0.00000 0.00002 0.00002 -1.15233 D41 -2.81014 0.00000 0.00000 -0.00007 -0.00007 -2.81021 D42 -0.09522 0.00000 0.00000 0.00004 0.00004 -0.09518 D43 1.73969 0.00000 0.00000 0.00002 0.00002 1.73972 D44 -0.55063 0.00000 0.00000 0.00024 0.00024 -0.55040 D45 -2.72559 0.00000 0.00000 0.00024 0.00024 -2.72535 D46 1.55793 0.00000 0.00000 0.00025 0.00025 1.55817 D47 3.00524 0.00000 0.00000 0.00014 0.00014 3.00538 D48 0.83029 0.00000 0.00000 0.00014 0.00014 0.83043 D49 -1.16938 0.00000 0.00000 0.00014 0.00014 -1.16924 D50 1.21331 0.00000 0.00000 0.00015 0.00015 1.21346 D51 -0.96164 0.00000 0.00000 0.00015 0.00015 -0.96149 D52 -2.96131 0.00000 0.00000 0.00015 0.00015 -2.96116 D53 0.99645 0.00000 0.00000 0.00009 0.00009 0.99654 D54 -3.03991 0.00000 0.00000 0.00007 0.00007 -3.03984 D55 -1.00150 0.00000 0.00000 0.00009 0.00009 -1.00141 D56 -1.12711 0.00000 0.00000 0.00008 0.00008 -1.12703 D57 1.11972 0.00000 0.00000 0.00005 0.00005 1.11977 D58 -3.12506 0.00000 0.00000 0.00008 0.00008 -3.12499 D59 3.11060 0.00000 0.00000 0.00008 0.00008 3.11069 D60 -0.92575 0.00000 0.00000 0.00006 0.00006 -0.92569 D61 1.11265 0.00000 0.00000 0.00008 0.00008 1.11273 D62 -2.37576 0.00000 0.00000 -0.00032 -0.00032 -2.37608 D63 1.78352 0.00000 0.00000 -0.00031 -0.00031 1.78321 D64 -0.30112 0.00000 0.00000 -0.00037 -0.00037 -0.30149 D65 2.37577 0.00000 0.00000 0.00029 0.00029 2.37606 D66 -1.78352 0.00000 0.00000 0.00030 0.00030 -1.78322 D67 0.30114 0.00000 0.00000 0.00033 0.00033 0.30147 D68 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D69 1.77281 0.00000 0.00000 0.00006 0.00006 1.77287 D70 -1.91791 0.00000 0.00000 -0.00007 -0.00007 -1.91798 D71 -1.77290 0.00000 0.00000 0.00007 0.00007 -1.77283 D72 -0.00016 0.00000 0.00000 0.00024 0.00024 0.00008 D73 2.59231 0.00000 0.00000 0.00011 0.00011 2.59242 D74 1.91800 0.00000 0.00000 -0.00010 -0.00010 1.91790 D75 -2.59245 0.00000 0.00000 0.00007 0.00007 -2.59237 D76 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D77 2.16044 0.00000 0.00000 0.00023 0.00023 2.16067 D78 0.18696 0.00000 0.00000 0.00026 0.00026 0.18722 D79 -2.47186 0.00000 0.00000 0.00012 0.00012 -2.47174 D80 -2.16050 0.00000 0.00000 -0.00018 -0.00018 -2.16068 D81 -0.18700 0.00000 0.00000 -0.00016 -0.00016 -0.18716 D82 2.47198 0.00000 0.00000 -0.00028 -0.00028 2.47169 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-2.913109D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,15) 2.3011 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4114 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0871 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(5,14) 2.301 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0983 -DE/DX = 0.0 ! ! R16 R(6,23) 1.0987 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0936 -DE/DX = 0.0 ! ! R18 R(13,19) 1.1045 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4205 -DE/DX = 0.0 ! ! R20 R(13,21) 1.4205 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3834 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0814 -DE/DX = 0.0 ! ! R23 R(14,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R25 R(15,21) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8251 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.1643 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.059 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.9627 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.1846 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.3233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6705 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.9488 -DE/DX = 0.0 ! ! A9 A(1,2,15) 94.1875 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.0001 -DE/DX = 0.0 ! ! A11 A(3,2,15) 97.3158 -DE/DX = 0.0 ! ! A12 A(8,2,15) 99.4809 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.542 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.1305 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.7622 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.5404 -DE/DX = 0.0 ! ! A17 A(3,4,10) 119.7623 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.1315 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6677 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.0005 -DE/DX = 0.0 ! ! A21 A(4,5,14) 97.3182 -DE/DX = 0.0 ! ! A22 A(6,5,11) 115.9484 -DE/DX = 0.0 ! ! A23 A(6,5,14) 94.1921 -DE/DX = 0.0 ! ! A24 A(11,5,14) 99.4804 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8256 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.9627 -DE/DX = 0.0 ! ! A27 A(1,6,23) 109.1843 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.1651 -DE/DX = 0.0 ! ! A29 A(5,6,23) 108.0573 -DE/DX = 0.0 ! ! A30 A(12,6,23) 105.324 -DE/DX = 0.0 ! ! A31 A(16,13,19) 110.5836 -DE/DX = 0.0 ! ! A32 A(16,13,20) 109.562 -DE/DX = 0.0 ! ! A33 A(16,13,21) 109.5624 -DE/DX = 0.0 ! ! A34 A(19,13,20) 109.8899 -DE/DX = 0.0 ! ! A35 A(19,13,21) 109.8879 -DE/DX = 0.0 ! ! A36 A(20,13,21) 107.2931 -DE/DX = 0.0 ! ! A37 A(5,14,15) 107.0505 -DE/DX = 0.0 ! ! A38 A(5,14,17) 88.5874 -DE/DX = 0.0 ! ! A39 A(5,14,20) 102.263 -DE/DX = 0.0 ! ! A40 A(15,14,17) 127.2467 -DE/DX = 0.0 ! ! A41 A(15,14,20) 108.9511 -DE/DX = 0.0 ! ! A42 A(17,14,20) 116.4597 -DE/DX = 0.0 ! ! A43 A(2,15,14) 107.0501 -DE/DX = 0.0 ! ! A44 A(2,15,18) 88.5773 -DE/DX = 0.0 ! ! A45 A(2,15,21) 102.2649 -DE/DX = 0.0 ! ! A46 A(14,15,18) 127.2481 -DE/DX = 0.0 ! ! A47 A(14,15,21) 108.9525 -DE/DX = 0.0 ! ! A48 A(18,15,21) 116.4619 -DE/DX = 0.0 ! ! A49 A(13,20,14) 105.839 -DE/DX = 0.0 ! ! A50 A(13,21,15) 105.8404 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 31.5304 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.1994 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -69.5312 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 156.1452 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -47.5847 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 55.0836 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -89.2824 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 66.9877 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 169.656 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0117 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 124.1903 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -120.1549 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -124.1656 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.013 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 115.6678 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 120.1804 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -115.641 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.0137 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -33.284 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 161.0117 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 171.1553 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) 5.451 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 66.0234 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -99.6809 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 64.5736 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -64.1578 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) 179.0502 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -57.0988 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) 174.1698 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) 57.3778 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -178.23 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) 53.0386 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) -63.7534 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0009 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -165.7554 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 165.7591 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0029 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.2888 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -171.1578 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -66.0249 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -161.0091 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) -5.4557 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 99.6772 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.549 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -156.1647 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 89.2626 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 172.1877 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5721 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -67.0006 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 69.5178 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -55.0979 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -169.6706 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 57.0923 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) -174.1739 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) -57.382 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -64.5786 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 64.1552 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) -179.0529 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 178.2245 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) -53.0417 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) 63.7502 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -136.121 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 102.1881 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) -17.2529 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 136.1218 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -102.1883 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) 17.254 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) 0.004 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) 101.5743 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) -109.8881 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) -101.5795 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) -0.0092 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) 148.5284 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) 109.8934 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) -148.5362 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0014 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) 123.7841 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) 10.7118 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) -141.6272 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) -123.7875 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) -10.7142 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) 141.6339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099321 0.843766 -0.575817 2 6 0 1.080544 1.371634 0.412894 3 6 0 0.772004 0.658112 1.556460 4 6 0 0.800440 -0.751899 1.499814 5 6 0 1.135626 -1.358394 0.303203 6 6 0 2.130828 -0.712330 -0.638222 7 1 0 1.919445 1.273347 -1.570510 8 1 0 0.921375 2.448826 0.403706 9 1 0 0.294965 1.154875 2.397531 10 1 0 0.345104 -1.333304 2.297545 11 1 0 1.019982 -2.436915 0.207386 12 1 0 1.967078 -1.067822 -1.664437 13 6 0 -2.577756 -0.060442 0.173302 14 6 0 -0.702728 -0.671867 -0.898407 15 6 0 -0.730675 0.710131 -0.842829 16 1 0 -2.875082 -0.108724 1.224572 17 1 0 -0.362148 -1.287122 -1.719932 18 1 0 -0.416420 1.402606 -1.611692 19 1 0 -3.467019 -0.052033 -0.481766 20 8 0 -1.756836 -1.176472 -0.140551 21 8 0 -1.803001 1.109337 -0.048629 22 1 0 3.089311 1.213154 -0.274709 23 1 0 3.135357 -1.064329 -0.365805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.518500 1.382770 0.000000 4 C 2.922582 2.401926 1.411435 0.000000 5 C 2.559471 2.732786 2.401910 1.382774 0.000000 6 C 1.557665 2.559462 2.922523 2.518471 1.514630 7 H 1.098321 2.155761 3.387193 3.844566 3.324339 8 H 2.218837 1.088927 2.134904 3.385369 3.814568 9 H 3.491889 2.145438 1.087079 2.167300 3.377787 10 H 4.009130 3.377791 2.167300 1.087077 2.145450 11 H 3.541362 3.814570 3.385363 2.134911 1.088927 12 H 2.203803 3.324484 3.844636 3.387231 2.155771 13 C 4.822221 3.935913 3.694636 3.694585 3.935830 14 C 3.201981 3.012552 3.157539 2.831499 2.301028 15 C 2.845704 2.301074 2.831490 3.157503 3.012518 16 H 5.375251 4.300845 3.741580 3.741510 4.300741 17 H 3.450871 3.701255 3.975547 3.464800 2.518229 18 H 2.777461 2.518097 3.464651 3.975439 3.701187 19 H 5.638745 4.848461 4.756888 4.756856 4.848411 20 O 4.375015 3.853553 3.555358 3.067690 2.931953 21 O 3.946717 2.932003 3.067664 3.555247 3.853441 22 H 1.098724 2.129098 3.005190 3.499900 3.280812 23 H 2.181353 3.280631 3.499620 3.004993 2.129077 6 7 8 9 10 6 C 0.000000 7 H 2.203805 0.000000 8 H 3.541369 2.505079 0.000000 9 H 4.009070 4.289326 2.458056 0.000000 10 H 3.491869 4.922909 4.268867 2.490692 0.000000 11 H 2.218834 4.211412 4.890678 4.268880 2.458085 12 H 1.098320 2.343537 4.211594 4.923000 4.289357 13 C 4.822270 5.004467 4.312010 3.831020 3.830888 14 C 2.845764 3.333372 3.751258 3.898152 3.427764 15 C 3.202102 2.805328 2.702995 3.427778 3.898061 16 H 5.375265 5.719274 4.650589 3.608561 3.608389 17 H 2.777663 3.432782 4.484928 4.832044 4.079517 18 H 3.450952 2.339801 2.635546 4.079376 4.831901 19 H 5.638826 5.652963 5.127998 4.888712 4.888611 20 O 3.946775 4.643429 4.540024 4.010851 3.222897 21 O 4.375054 4.024876 3.069376 3.222923 4.010659 22 H 2.181357 1.746800 2.585939 3.866864 4.542203 23 H 1.098723 2.897324 4.223283 4.541885 3.866690 11 12 13 14 15 11 H 0.000000 12 H 2.505021 0.000000 13 C 4.311903 5.004759 0.000000 14 C 2.702943 2.805610 2.244579 0.000000 15 C 3.751220 3.333771 2.244552 1.383398 0.000000 16 H 4.650448 5.719507 1.093574 3.089223 3.089200 17 H 2.635691 2.340185 3.161961 1.081404 2.212271 18 H 4.484888 3.433199 3.161976 2.212281 1.081401 19 H 5.127940 5.653313 1.104524 2.863405 2.863362 20 O 3.069283 4.025117 1.420541 1.392880 2.259529 21 O 4.539899 4.643744 1.420521 2.259516 1.392840 22 H 4.223451 2.897171 5.825668 4.280404 3.894623 23 H 2.585991 1.746806 5.825640 3.894687 4.280475 16 17 18 19 20 16 H 0.000000 17 H 4.046426 0.000000 18 H 4.046423 2.692452 0.000000 19 H 1.806985 3.563526 3.563547 0.000000 20 O 2.062553 2.109938 3.257701 2.074974 0.000000 21 O 2.062540 3.257656 2.109925 2.074932 2.288122 22 H 6.290405 4.500291 3.756802 6.680497 5.404947 23 H 6.290299 3.757105 4.500347 6.680535 4.898659 21 22 23 21 O 0.000000 22 H 4.898634 0.000000 23 H 5.404887 2.279769 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 2.082716 0.778794 -0.707401 2 6 0 1.102874 1.366397 0.286949 3 6 0 0.813629 0.705742 1.466748 4 6 0 0.813570 -0.705693 1.466776 5 6 0 1.102781 -1.366389 0.286987 6 6 0 2.082777 -0.778871 -0.707264 7 1 0 1.882681 1.171634 -1.713370 8 1 0 0.964055 2.445346 0.238349 9 1 0 0.370390 1.245405 2.299840 10 1 0 0.370243 -1.245287 2.299865 11 1 0 0.963921 -2.445333 0.238405 12 1 0 1.883003 -1.171903 -1.713208 13 6 0 -2.587398 0.000009 0.207666 14 6 0 -0.755776 -0.691687 -0.889990 15 6 0 -0.755791 0.691711 -0.889957 16 1 0 -2.855402 -0.000010 1.267891 17 1 0 -0.450613 -1.346182 -1.694941 18 1 0 -0.450520 1.346270 -1.694812 19 1 0 -3.494711 0.000061 -0.422221 20 8 0 -1.797198 -1.144070 -0.083204 21 8 0 -1.797165 1.144053 -0.083155 22 1 0 3.087770 1.139911 -0.449224 23 1 0 3.087799 -1.139858 -0.448782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533891 0.9990716 0.9274495 ********************************************************************** 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 -19.16814 -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 -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -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 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05343 1.07609 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20298 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39993 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56382 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67988 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01313 2.01545 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27818 2.27961 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88867 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01190 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075083 0.371244 -0.024796 -0.030119 -0.035089 0.329148 2 C 0.371244 4.996742 0.567572 -0.040452 -0.023077 -0.035092 3 C -0.024796 0.567572 4.863724 0.513837 -0.040452 -0.030116 4 C -0.030119 -0.040452 0.513837 4.863767 0.567553 -0.024796 5 C -0.035089 -0.023077 -0.040452 0.567553 4.996747 0.371233 6 C 0.329148 -0.035092 -0.030116 -0.024796 0.371233 5.075085 7 H 0.356908 -0.037713 0.003489 0.000899 0.001628 -0.028744 8 H -0.053192 0.361727 -0.038390 0.007059 0.000197 0.005215 9 H 0.005622 -0.049077 0.366953 -0.050072 0.005863 -0.000116 10 H -0.000116 0.005863 -0.050071 0.366954 -0.049076 0.005622 11 H 0.005215 0.000197 0.007059 -0.038391 0.361728 -0.053191 12 H -0.028744 0.001630 0.000899 0.003490 -0.037706 0.356913 13 C 0.000003 0.001062 0.002093 0.002094 0.001062 0.000003 14 C -0.008676 -0.005100 -0.027134 -0.014279 0.108680 -0.016334 15 C -0.016328 0.108677 -0.014273 -0.027141 -0.005098 -0.008678 16 H -0.000003 0.000223 -0.000027 -0.000027 0.000223 -0.000003 17 H 0.000177 0.001566 0.001155 -0.000241 -0.025381 -0.002064 18 H -0.002068 -0.025386 -0.000242 0.001156 0.001566 0.000178 19 H 0.000003 -0.000104 0.000173 0.000173 -0.000104 0.000003 20 O 0.000172 -0.000063 0.002493 0.001625 -0.020446 0.000367 21 O 0.000367 -0.020445 0.001624 0.002496 -0.000064 0.000172 22 H 0.368639 -0.034288 -0.005804 0.001826 0.002207 -0.035153 23 H -0.035154 0.002204 0.001828 -0.005808 -0.034291 0.368640 7 8 9 10 11 12 1 C 0.356908 -0.053192 0.005622 -0.000116 0.005215 -0.028744 2 C -0.037713 0.361727 -0.049077 0.005863 0.000197 0.001630 3 C 0.003489 -0.038390 0.366953 -0.050071 0.007059 0.000899 4 C 0.000899 0.007059 -0.050072 0.366954 -0.038391 0.003490 5 C 0.001628 0.000197 0.005863 -0.049076 0.361728 -0.037706 6 C -0.028744 0.005215 -0.000116 0.005622 -0.053191 0.356913 7 H 0.625258 -0.001210 -0.000185 0.000016 -0.000165 -0.011487 8 H -0.001210 0.610159 -0.007911 -0.000146 -0.000003 -0.000165 9 H -0.000185 -0.007911 0.612041 -0.007056 -0.000146 0.000016 10 H 0.000016 -0.000146 -0.007056 0.612037 -0.007911 -0.000185 11 H -0.000165 -0.000003 -0.000146 -0.007911 0.610156 -0.001212 12 H -0.011487 -0.000165 0.000016 -0.000185 -0.001212 0.625240 13 C -0.000011 -0.000074 0.000109 0.000109 -0.000074 -0.000011 14 C 0.000464 0.000944 0.000247 0.000046 -0.008925 -0.005286 15 C -0.005291 -0.008925 0.000047 0.000247 0.000944 0.000464 16 H -0.000001 0.000003 0.000088 0.000088 0.000003 -0.000001 17 H -0.000511 -0.000045 0.000012 -0.000105 0.000007 0.007909 18 H 0.007915 0.000007 -0.000105 0.000012 -0.000045 -0.000510 19 H 0.000001 0.000000 0.000002 0.000002 0.000000 0.000001 20 O -0.000004 -0.000014 -0.000013 0.000455 0.000695 0.000142 21 O 0.000142 0.000695 0.000454 -0.000013 -0.000014 -0.000004 22 H -0.043452 -0.000543 -0.000064 -0.000002 -0.000109 0.004710 23 H 0.004712 -0.000109 -0.000002 -0.000064 -0.000542 -0.043448 13 14 15 16 17 18 1 C 0.000003 -0.008676 -0.016328 -0.000003 0.000177 -0.002068 2 C 0.001062 -0.005100 0.108677 0.000223 0.001566 -0.025386 3 C 0.002093 -0.027134 -0.014273 -0.000027 0.001155 -0.000242 4 C 0.002094 -0.014279 -0.027141 -0.000027 -0.000241 0.001156 5 C 0.001062 0.108680 -0.005098 0.000223 -0.025381 0.001566 6 C 0.000003 -0.016334 -0.008678 -0.000003 -0.002064 0.000178 7 H -0.000011 0.000464 -0.005291 -0.000001 -0.000511 0.007915 8 H -0.000074 0.000944 -0.008925 0.000003 -0.000045 0.000007 9 H 0.000109 0.000247 0.000047 0.000088 0.000012 -0.000105 10 H 0.000109 0.000046 0.000247 0.000088 -0.000105 0.000012 11 H -0.000074 -0.008925 0.000944 0.000003 0.000007 -0.000045 12 H -0.000011 -0.005286 0.000464 -0.000001 0.007909 -0.000510 13 C 4.653390 -0.062510 -0.062509 0.370045 0.005511 0.005511 14 C -0.062510 4.925812 0.511391 0.005084 0.363414 -0.045550 15 C -0.062509 0.511391 4.925786 0.005085 -0.045548 0.363413 16 H 0.370045 0.005084 0.005085 0.603099 -0.000316 -0.000316 17 H 0.005511 0.363414 -0.045548 -0.000316 0.566942 -0.000242 18 H 0.005511 -0.045550 0.363413 -0.000316 -0.000242 0.566940 19 H 0.344931 0.005054 0.005053 -0.067653 0.000721 0.000721 20 O 0.265665 0.232650 -0.040892 -0.034086 -0.034866 0.002095 21 O 0.265666 -0.040897 0.232659 -0.034085 0.002095 -0.034864 22 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 23 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 19 20 21 22 23 1 C 0.000003 0.000172 0.000367 0.368639 -0.035154 2 C -0.000104 -0.000063 -0.020445 -0.034288 0.002204 3 C 0.000173 0.002493 0.001624 -0.005804 0.001828 4 C 0.000173 0.001625 0.002496 0.001826 -0.005808 5 C -0.000104 -0.020446 -0.000064 0.002207 -0.034291 6 C 0.000003 0.000367 0.000172 -0.035153 0.368640 7 H 0.000001 -0.000004 0.000142 -0.043452 0.004712 8 H 0.000000 -0.000014 0.000695 -0.000543 -0.000109 9 H 0.000002 -0.000013 0.000454 -0.000064 -0.000002 10 H 0.000002 0.000455 -0.000013 -0.000002 -0.000064 11 H 0.000000 0.000695 -0.000014 -0.000109 -0.000542 12 H 0.000001 0.000142 -0.000004 0.004710 -0.043448 13 C 0.344931 0.265665 0.265666 0.000000 0.000000 14 C 0.005054 0.232650 -0.040897 0.000388 0.002106 15 C 0.005053 -0.040892 0.232659 0.002106 0.000388 16 H -0.067653 -0.034086 -0.034085 0.000000 0.000000 17 H 0.000721 -0.034866 0.002095 0.000014 -0.000275 18 H 0.000721 0.002095 -0.034864 -0.000275 0.000014 19 H 0.685936 -0.050464 -0.050468 0.000000 0.000000 20 O -0.050464 8.198880 -0.046009 -0.000001 -0.000024 21 O -0.050468 -0.046009 8.198853 -0.000024 -0.000001 22 H 0.000000 -0.000001 -0.000024 0.601477 -0.010678 23 H 0.000000 -0.000024 -0.000001 -0.010678 0.601474 Mulliken charges: 1 1 C -0.278296 2 C -0.147909 3 C -0.101593 4 C -0.101603 5 C -0.147904 6 C -0.278292 7 H 0.127342 8 H 0.124722 9 H 0.123295 10 H 0.123296 11 H 0.124724 12 H 0.127347 13 C 0.207934 14 C 0.078409 15 C 0.078423 16 H 0.152576 17 H 0.160071 18 H 0.160075 19 H 0.126023 20 O -0.478356 21 O -0.478334 22 H 0.149024 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001930 2 C -0.023187 3 C 0.021701 4 C 0.021693 5 C -0.023181 6 C -0.001918 13 C 0.486534 14 C 0.238479 15 C 0.238498 20 O -0.478356 21 O -0.478334 Electronic spatial extent (au): = 1485.1503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0002 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5583 YY= -66.3032 ZZ= -62.1435 XY= -0.0003 XZ= -2.8250 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3015 ZZ= 1.8582 XY= -0.0003 XZ= -2.8250 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7672 YYY= 0.0007 ZZZ= -0.9053 XYY= 4.0794 XXY= 0.0010 XXZ= 0.4511 XZZ= -11.0208 YZZ= -0.0002 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8740 YYYY= -453.5220 ZZZZ= -374.8282 XXXY= -0.0022 XXXZ= -18.8565 YYYX= -0.0001 YYYZ= 0.0004 ZZZX= -10.3950 ZZZY= 0.0028 XXYY= -281.2169 XXZZ= -255.2240 YYZZ= -134.5017 XXYZ= -0.0011 YYXZ= -1.1869 ZZXY= 0.0004 N-N= 6.491463097945D+02 E-N=-2.463400322463D+03 KE= 4.958692252280D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C9H12O2|TW2115|14-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,2.0993208104, 0.8437659074,-0.5758168107|C,1.0805444701,1.3716339911,0.4128941811|C, 0.7720036552,0.6581117767,1.556460025|C,0.8004401469,-0.7518992592,1.4 998143387|C,1.1356258261,-1.3583938712,0.3032025452|C,2.1308277614,-0. 7123298807,-0.6382217482|H,1.9194449872,1.2733471211,-1.5705100927|H,0 .9213753153,2.4488264849,0.4037057257|H,0.2949647924,1.1548750083,2.39 75309157|H,0.3451043754,-1.3333041415,2.2975454691|H,1.0199822869,-2.4 369149899,0.2073864066|H,1.9670780846,-1.0678219652,-1.6644367717|C,-2 .5777560949,-0.0604419351,0.1733022142|C,-0.7027278471,-0.6718673282,- 0.8984074428|C,-0.7306749982,0.7101313539,-0.8428288593|H,-2.875082392 6,-0.1087240438,1.2245723691|H,-0.3621483498,-1.2871217148,-1.71993180 63|H,-0.4164195612,1.4026061577,-1.611692151|H,-3.4670189985,-0.052033 0718,-0.4817662241|O,-1.7568357192,-1.1764719788,-0.1405513652|O,-1.80 30012895,1.1093368727,-0.0486289278|H,3.089311093,1.2131536192,-0.2747 093752|H,3.1353566462,-1.0643291129,-0.3658046152||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.4905865|RMSD=4.883e-009|RMSF=3.522e-006|Dipole =0.0620869,0.0183929,-0.424432|Quadrupole=0.4463787,-1.7020323,1.25565 36,0.1286685,-2.1224015,-0.1621422|PG=C01 [X(C9H12O2)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 46 minutes 39.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:59:36 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0993208104,0.8437659074,-0.5758168107 C,0,1.0805444701,1.3716339911,0.4128941811 C,0,0.7720036552,0.6581117767,1.556460025 C,0,0.8004401469,-0.7518992592,1.4998143387 C,0,1.1356258261,-1.3583938712,0.3032025452 C,0,2.1308277614,-0.7123298807,-0.6382217482 H,0,1.9194449872,1.2733471211,-1.5705100927 H,0,0.9213753153,2.4488264849,0.4037057257 H,0,0.2949647924,1.1548750083,2.3975309157 H,0,0.3451043754,-1.3333041415,2.2975454691 H,0,1.0199822869,-2.4369149899,0.2073864066 H,0,1.9670780846,-1.0678219652,-1.6644367717 C,0,-2.5777560949,-0.0604419351,0.1733022142 C,0,-0.7027278471,-0.6718673282,-0.8984074428 C,0,-0.7306749982,0.7101313539,-0.8428288593 H,0,-2.8750823926,-0.1087240438,1.2245723691 H,0,-0.3621483498,-1.2871217148,-1.7199318063 H,0,-0.4164195612,1.4026061577,-1.611692151 H,0,-3.4670189985,-0.0520330718,-0.4817662241 O,0,-1.7568357192,-1.1764719788,-0.1405513652 O,0,-1.8030012895,1.1093368727,-0.0486289278 H,0,3.089311093,1.2131536192,-0.2747093752 H,0,3.1353566462,-1.0643291129,-0.3658046152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5577 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.3011 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4114 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0871 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.301 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8251 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.1643 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.059 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.9627 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.1846 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.3233 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6705 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.9488 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 94.1875 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 119.0001 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 97.3158 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 99.4809 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.542 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.1305 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 119.7622 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.5404 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 119.7623 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.1315 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6677 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 119.0005 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 97.3182 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 115.9484 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 94.1921 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 99.4804 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8256 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.9627 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 109.1843 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.1651 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 108.0573 calculate D2E/DX2 analytically ! ! A30 A(12,6,23) 105.324 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 110.5836 calculate D2E/DX2 analytically ! ! A32 A(16,13,20) 109.562 calculate D2E/DX2 analytically ! ! A33 A(16,13,21) 109.5624 calculate D2E/DX2 analytically ! ! A34 A(19,13,20) 109.8899 calculate D2E/DX2 analytically ! ! A35 A(19,13,21) 109.8879 calculate D2E/DX2 analytically ! ! A36 A(20,13,21) 107.2931 calculate D2E/DX2 analytically ! ! A37 A(5,14,15) 107.0505 calculate D2E/DX2 analytically ! ! A38 A(5,14,17) 88.5874 calculate D2E/DX2 analytically ! ! A39 A(5,14,20) 102.263 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 127.2467 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 108.9511 calculate D2E/DX2 analytically ! ! A42 A(17,14,20) 116.4597 calculate D2E/DX2 analytically ! ! A43 A(2,15,14) 107.0501 calculate D2E/DX2 analytically ! ! A44 A(2,15,18) 88.5773 calculate D2E/DX2 analytically ! ! A45 A(2,15,21) 102.2649 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 127.2481 calculate D2E/DX2 analytically ! ! A47 A(14,15,21) 108.9525 calculate D2E/DX2 analytically ! ! A48 A(18,15,21) 116.4619 calculate D2E/DX2 analytically ! ! A49 A(13,20,14) 105.839 calculate D2E/DX2 analytically ! ! A50 A(13,21,15) 105.8404 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 31.5304 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.1994 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -69.5312 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 156.1452 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -47.5847 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 55.0836 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -89.2824 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) 66.9877 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 169.656 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0117 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 124.1903 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -120.1549 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -124.1656 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 0.013 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 115.6678 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 120.1804 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,12) -115.641 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 0.0137 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -33.284 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 161.0117 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 171.1553 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 5.451 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,4) 66.0234 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,9) -99.6809 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,14) 64.5736 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) -64.1578 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,21) 179.0502 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,14) -57.0988 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,18) 174.1698 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,21) 57.3778 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,14) -178.23 calculate D2E/DX2 analytically ! ! D32 D(8,2,15,18) 53.0386 calculate D2E/DX2 analytically ! ! D33 D(8,2,15,21) -63.7534 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.0009 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -165.7554 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 165.7591 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.0029 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 33.2888 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -171.1578 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,14) -66.0249 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -161.0091 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) -5.4557 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,14) 99.6772 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.549 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -156.1647 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) 89.2626 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 172.1877 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5721 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,23) -67.0006 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 69.5178 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -55.0979 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,23) -169.6706 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,15) 57.0923 calculate D2E/DX2 analytically ! ! D54 D(4,5,14,17) -174.1739 calculate D2E/DX2 analytically ! ! D55 D(4,5,14,20) -57.382 calculate D2E/DX2 analytically ! ! D56 D(6,5,14,15) -64.5786 calculate D2E/DX2 analytically ! ! D57 D(6,5,14,17) 64.1552 calculate D2E/DX2 analytically ! ! D58 D(6,5,14,20) -179.0529 calculate D2E/DX2 analytically ! ! D59 D(11,5,14,15) 178.2245 calculate D2E/DX2 analytically ! ! D60 D(11,5,14,17) -53.0417 calculate D2E/DX2 analytically ! ! D61 D(11,5,14,20) 63.7502 calculate D2E/DX2 analytically ! ! D62 D(16,13,20,14) -136.121 calculate D2E/DX2 analytically ! ! D63 D(19,13,20,14) 102.1881 calculate D2E/DX2 analytically ! ! D64 D(21,13,20,14) -17.2529 calculate D2E/DX2 analytically ! ! D65 D(16,13,21,15) 136.1218 calculate D2E/DX2 analytically ! ! D66 D(19,13,21,15) -102.1883 calculate D2E/DX2 analytically ! ! D67 D(20,13,21,15) 17.254 calculate D2E/DX2 analytically ! ! D68 D(5,14,15,2) 0.004 calculate D2E/DX2 analytically ! ! D69 D(5,14,15,18) 101.5743 calculate D2E/DX2 analytically ! ! D70 D(5,14,15,21) -109.8881 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,2) -101.5795 calculate D2E/DX2 analytically ! ! D72 D(17,14,15,18) -0.0092 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,21) 148.5284 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,2) 109.8934 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,18) -148.5362 calculate D2E/DX2 analytically ! ! D76 D(20,14,15,21) 0.0014 calculate D2E/DX2 analytically ! ! D77 D(5,14,20,13) 123.7841 calculate D2E/DX2 analytically ! ! D78 D(15,14,20,13) 10.7118 calculate D2E/DX2 analytically ! ! D79 D(17,14,20,13) -141.6272 calculate D2E/DX2 analytically ! ! D80 D(2,15,21,13) -123.7875 calculate D2E/DX2 analytically ! ! D81 D(14,15,21,13) -10.7142 calculate D2E/DX2 analytically ! ! D82 D(18,15,21,13) 141.6339 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 2.099321 0.843766 -0.575817 2 6 0 1.080544 1.371634 0.412894 3 6 0 0.772004 0.658112 1.556460 4 6 0 0.800440 -0.751899 1.499814 5 6 0 1.135626 -1.358394 0.303203 6 6 0 2.130828 -0.712330 -0.638222 7 1 0 1.919445 1.273347 -1.570510 8 1 0 0.921375 2.448826 0.403706 9 1 0 0.294965 1.154875 2.397531 10 1 0 0.345104 -1.333304 2.297545 11 1 0 1.019982 -2.436915 0.207386 12 1 0 1.967078 -1.067822 -1.664437 13 6 0 -2.577756 -0.060442 0.173302 14 6 0 -0.702728 -0.671867 -0.898407 15 6 0 -0.730675 0.710131 -0.842829 16 1 0 -2.875082 -0.108724 1.224572 17 1 0 -0.362148 -1.287122 -1.719932 18 1 0 -0.416420 1.402606 -1.611692 19 1 0 -3.467019 -0.052033 -0.481766 20 8 0 -1.756836 -1.176472 -0.140551 21 8 0 -1.803001 1.109337 -0.048629 22 1 0 3.089311 1.213154 -0.274709 23 1 0 3.135357 -1.064329 -0.365805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.518500 1.382770 0.000000 4 C 2.922582 2.401926 1.411435 0.000000 5 C 2.559471 2.732786 2.401910 1.382774 0.000000 6 C 1.557665 2.559462 2.922523 2.518471 1.514630 7 H 1.098321 2.155761 3.387193 3.844566 3.324339 8 H 2.218837 1.088927 2.134904 3.385369 3.814568 9 H 3.491889 2.145438 1.087079 2.167300 3.377787 10 H 4.009130 3.377791 2.167300 1.087077 2.145450 11 H 3.541362 3.814570 3.385363 2.134911 1.088927 12 H 2.203803 3.324484 3.844636 3.387231 2.155771 13 C 4.822221 3.935913 3.694636 3.694585 3.935830 14 C 3.201981 3.012552 3.157539 2.831499 2.301028 15 C 2.845704 2.301074 2.831490 3.157503 3.012518 16 H 5.375251 4.300845 3.741580 3.741510 4.300741 17 H 3.450871 3.701255 3.975547 3.464800 2.518229 18 H 2.777461 2.518097 3.464651 3.975439 3.701187 19 H 5.638745 4.848461 4.756888 4.756856 4.848411 20 O 4.375015 3.853553 3.555358 3.067690 2.931953 21 O 3.946717 2.932003 3.067664 3.555247 3.853441 22 H 1.098724 2.129098 3.005190 3.499900 3.280812 23 H 2.181353 3.280631 3.499620 3.004993 2.129077 6 7 8 9 10 6 C 0.000000 7 H 2.203805 0.000000 8 H 3.541369 2.505079 0.000000 9 H 4.009070 4.289326 2.458056 0.000000 10 H 3.491869 4.922909 4.268867 2.490692 0.000000 11 H 2.218834 4.211412 4.890678 4.268880 2.458085 12 H 1.098320 2.343537 4.211594 4.923000 4.289357 13 C 4.822270 5.004467 4.312010 3.831020 3.830888 14 C 2.845764 3.333372 3.751258 3.898152 3.427764 15 C 3.202102 2.805328 2.702995 3.427778 3.898061 16 H 5.375265 5.719274 4.650589 3.608561 3.608389 17 H 2.777663 3.432782 4.484928 4.832044 4.079517 18 H 3.450952 2.339801 2.635546 4.079376 4.831901 19 H 5.638826 5.652963 5.127998 4.888712 4.888611 20 O 3.946775 4.643429 4.540024 4.010851 3.222897 21 O 4.375054 4.024876 3.069376 3.222923 4.010659 22 H 2.181357 1.746800 2.585939 3.866864 4.542203 23 H 1.098723 2.897324 4.223283 4.541885 3.866690 11 12 13 14 15 11 H 0.000000 12 H 2.505021 0.000000 13 C 4.311903 5.004759 0.000000 14 C 2.702943 2.805610 2.244579 0.000000 15 C 3.751220 3.333771 2.244552 1.383398 0.000000 16 H 4.650448 5.719507 1.093574 3.089223 3.089200 17 H 2.635691 2.340185 3.161961 1.081404 2.212271 18 H 4.484888 3.433199 3.161976 2.212281 1.081401 19 H 5.127940 5.653313 1.104524 2.863405 2.863362 20 O 3.069283 4.025117 1.420541 1.392880 2.259529 21 O 4.539899 4.643744 1.420521 2.259516 1.392840 22 H 4.223451 2.897171 5.825668 4.280404 3.894623 23 H 2.585991 1.746806 5.825640 3.894687 4.280475 16 17 18 19 20 16 H 0.000000 17 H 4.046426 0.000000 18 H 4.046423 2.692452 0.000000 19 H 1.806985 3.563526 3.563547 0.000000 20 O 2.062553 2.109938 3.257701 2.074974 0.000000 21 O 2.062540 3.257656 2.109925 2.074932 2.288122 22 H 6.290405 4.500291 3.756802 6.680497 5.404947 23 H 6.290299 3.757105 4.500347 6.680535 4.898659 21 22 23 21 O 0.000000 22 H 4.898634 0.000000 23 H 5.404887 2.279769 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 2.082716 0.778794 -0.707401 2 6 0 1.102874 1.366397 0.286949 3 6 0 0.813629 0.705742 1.466748 4 6 0 0.813570 -0.705693 1.466776 5 6 0 1.102781 -1.366389 0.286987 6 6 0 2.082777 -0.778871 -0.707264 7 1 0 1.882681 1.171634 -1.713370 8 1 0 0.964055 2.445346 0.238349 9 1 0 0.370390 1.245405 2.299840 10 1 0 0.370243 -1.245287 2.299865 11 1 0 0.963921 -2.445333 0.238405 12 1 0 1.883003 -1.171903 -1.713208 13 6 0 -2.587398 0.000009 0.207666 14 6 0 -0.755776 -0.691687 -0.889990 15 6 0 -0.755791 0.691711 -0.889957 16 1 0 -2.855402 -0.000010 1.267891 17 1 0 -0.450613 -1.346182 -1.694941 18 1 0 -0.450520 1.346270 -1.694812 19 1 0 -3.494711 0.000061 -0.422221 20 8 0 -1.797198 -1.144070 -0.083204 21 8 0 -1.797165 1.144053 -0.083155 22 1 0 3.087770 1.139911 -0.449224 23 1 0 3.087799 -1.139858 -0.448782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533891 0.9990716 0.9274495 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 649.1463097945 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\to berry\to berry on BLY.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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.25D-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. 53 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= 6.74D-13 9.53D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 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 -19.16814 -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 -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -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 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05343 1.07609 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20298 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39993 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56382 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67988 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01313 2.01545 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27818 2.27961 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88867 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01190 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075082 0.371244 -0.024796 -0.030119 -0.035089 0.329148 2 C 0.371244 4.996742 0.567572 -0.040452 -0.023077 -0.035092 3 C -0.024796 0.567572 4.863725 0.513836 -0.040452 -0.030116 4 C -0.030119 -0.040452 0.513836 4.863767 0.567553 -0.024796 5 C -0.035089 -0.023077 -0.040452 0.567553 4.996746 0.371233 6 C 0.329148 -0.035092 -0.030116 -0.024796 0.371233 5.075084 7 H 0.356908 -0.037713 0.003489 0.000899 0.001628 -0.028744 8 H -0.053192 0.361727 -0.038390 0.007059 0.000197 0.005215 9 H 0.005622 -0.049077 0.366953 -0.050072 0.005863 -0.000116 10 H -0.000116 0.005863 -0.050071 0.366954 -0.049076 0.005622 11 H 0.005215 0.000197 0.007059 -0.038391 0.361728 -0.053191 12 H -0.028744 0.001630 0.000899 0.003490 -0.037706 0.356913 13 C 0.000003 0.001062 0.002093 0.002094 0.001062 0.000003 14 C -0.008676 -0.005100 -0.027134 -0.014279 0.108681 -0.016334 15 C -0.016328 0.108677 -0.014273 -0.027141 -0.005098 -0.008678 16 H -0.000003 0.000223 -0.000027 -0.000027 0.000223 -0.000003 17 H 0.000177 0.001566 0.001155 -0.000241 -0.025381 -0.002064 18 H -0.002068 -0.025386 -0.000242 0.001156 0.001566 0.000178 19 H 0.000003 -0.000104 0.000173 0.000173 -0.000104 0.000003 20 O 0.000172 -0.000063 0.002493 0.001625 -0.020446 0.000367 21 O 0.000367 -0.020445 0.001624 0.002496 -0.000064 0.000172 22 H 0.368639 -0.034288 -0.005804 0.001826 0.002207 -0.035153 23 H -0.035154 0.002204 0.001828 -0.005808 -0.034291 0.368640 7 8 9 10 11 12 1 C 0.356908 -0.053192 0.005622 -0.000116 0.005215 -0.028744 2 C -0.037713 0.361727 -0.049077 0.005863 0.000197 0.001630 3 C 0.003489 -0.038390 0.366953 -0.050071 0.007059 0.000899 4 C 0.000899 0.007059 -0.050072 0.366954 -0.038391 0.003490 5 C 0.001628 0.000197 0.005863 -0.049076 0.361728 -0.037706 6 C -0.028744 0.005215 -0.000116 0.005622 -0.053191 0.356913 7 H 0.625258 -0.001210 -0.000185 0.000016 -0.000165 -0.011487 8 H -0.001210 0.610159 -0.007911 -0.000146 -0.000003 -0.000165 9 H -0.000185 -0.007911 0.612041 -0.007056 -0.000146 0.000016 10 H 0.000016 -0.000146 -0.007056 0.612037 -0.007911 -0.000185 11 H -0.000165 -0.000003 -0.000146 -0.007911 0.610156 -0.001212 12 H -0.011487 -0.000165 0.000016 -0.000185 -0.001212 0.625240 13 C -0.000011 -0.000074 0.000109 0.000109 -0.000074 -0.000011 14 C 0.000464 0.000944 0.000247 0.000046 -0.008925 -0.005286 15 C -0.005291 -0.008925 0.000047 0.000247 0.000944 0.000464 16 H -0.000001 0.000003 0.000088 0.000088 0.000003 -0.000001 17 H -0.000511 -0.000045 0.000012 -0.000105 0.000007 0.007909 18 H 0.007915 0.000007 -0.000105 0.000012 -0.000045 -0.000510 19 H 0.000001 0.000000 0.000002 0.000002 0.000000 0.000001 20 O -0.000004 -0.000014 -0.000013 0.000455 0.000695 0.000142 21 O 0.000142 0.000695 0.000454 -0.000013 -0.000014 -0.000004 22 H -0.043452 -0.000543 -0.000064 -0.000002 -0.000109 0.004710 23 H 0.004712 -0.000109 -0.000002 -0.000064 -0.000542 -0.043448 13 14 15 16 17 18 1 C 0.000003 -0.008676 -0.016328 -0.000003 0.000177 -0.002068 2 C 0.001062 -0.005100 0.108677 0.000223 0.001566 -0.025386 3 C 0.002093 -0.027134 -0.014273 -0.000027 0.001155 -0.000242 4 C 0.002094 -0.014279 -0.027141 -0.000027 -0.000241 0.001156 5 C 0.001062 0.108681 -0.005098 0.000223 -0.025381 0.001566 6 C 0.000003 -0.016334 -0.008678 -0.000003 -0.002064 0.000178 7 H -0.000011 0.000464 -0.005291 -0.000001 -0.000511 0.007915 8 H -0.000074 0.000944 -0.008925 0.000003 -0.000045 0.000007 9 H 0.000109 0.000247 0.000047 0.000088 0.000012 -0.000105 10 H 0.000109 0.000046 0.000247 0.000088 -0.000105 0.000012 11 H -0.000074 -0.008925 0.000944 0.000003 0.000007 -0.000045 12 H -0.000011 -0.005286 0.000464 -0.000001 0.007909 -0.000510 13 C 4.653390 -0.062510 -0.062509 0.370045 0.005511 0.005511 14 C -0.062510 4.925812 0.511391 0.005084 0.363414 -0.045550 15 C -0.062509 0.511391 4.925786 0.005085 -0.045548 0.363413 16 H 0.370045 0.005084 0.005085 0.603098 -0.000316 -0.000316 17 H 0.005511 0.363414 -0.045548 -0.000316 0.566942 -0.000242 18 H 0.005511 -0.045550 0.363413 -0.000316 -0.000242 0.566940 19 H 0.344931 0.005054 0.005053 -0.067653 0.000721 0.000721 20 O 0.265665 0.232650 -0.040892 -0.034086 -0.034866 0.002095 21 O 0.265666 -0.040897 0.232659 -0.034085 0.002095 -0.034864 22 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 23 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 19 20 21 22 23 1 C 0.000003 0.000172 0.000367 0.368639 -0.035154 2 C -0.000104 -0.000063 -0.020445 -0.034288 0.002204 3 C 0.000173 0.002493 0.001624 -0.005804 0.001828 4 C 0.000173 0.001625 0.002496 0.001826 -0.005808 5 C -0.000104 -0.020446 -0.000064 0.002207 -0.034291 6 C 0.000003 0.000367 0.000172 -0.035153 0.368640 7 H 0.000001 -0.000004 0.000142 -0.043452 0.004712 8 H 0.000000 -0.000014 0.000695 -0.000543 -0.000109 9 H 0.000002 -0.000013 0.000454 -0.000064 -0.000002 10 H 0.000002 0.000455 -0.000013 -0.000002 -0.000064 11 H 0.000000 0.000695 -0.000014 -0.000109 -0.000542 12 H 0.000001 0.000142 -0.000004 0.004710 -0.043448 13 C 0.344931 0.265665 0.265666 0.000000 0.000000 14 C 0.005054 0.232650 -0.040897 0.000388 0.002106 15 C 0.005053 -0.040892 0.232659 0.002106 0.000388 16 H -0.067653 -0.034086 -0.034085 0.000000 0.000000 17 H 0.000721 -0.034866 0.002095 0.000014 -0.000275 18 H 0.000721 0.002095 -0.034864 -0.000275 0.000014 19 H 0.685936 -0.050464 -0.050468 0.000000 0.000000 20 O -0.050464 8.198880 -0.046009 -0.000001 -0.000024 21 O -0.050468 -0.046009 8.198853 -0.000024 -0.000001 22 H 0.000000 -0.000001 -0.000024 0.601477 -0.010678 23 H 0.000000 -0.000024 -0.000001 -0.010678 0.601474 Mulliken charges: 1 1 C -0.278296 2 C -0.147908 3 C -0.101594 4 C -0.101603 5 C -0.147904 6 C -0.278292 7 H 0.127342 8 H 0.124721 9 H 0.123295 10 H 0.123296 11 H 0.124724 12 H 0.127347 13 C 0.207934 14 C 0.078409 15 C 0.078423 16 H 0.152576 17 H 0.160071 18 H 0.160075 19 H 0.126023 20 O -0.478356 21 O -0.478334 22 H 0.149024 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001930 2 C -0.023187 3 C 0.021701 4 C 0.021693 5 C -0.023180 6 C -0.001918 13 C 0.486534 14 C 0.238479 15 C 0.238498 20 O -0.478356 21 O -0.478334 APT charges: 1 1 C 0.094293 2 C 0.096330 3 C -0.068010 4 C -0.068095 5 C 0.096396 6 C 0.094282 7 H -0.045917 8 H -0.023350 9 H 0.007981 10 H 0.007985 11 H -0.023346 12 H -0.045911 13 C 0.812925 14 C 0.311530 15 C 0.311585 16 H -0.052757 17 H 0.010290 18 H 0.010286 19 H -0.128389 20 O -0.647118 21 O -0.647153 22 H -0.051918 23 H -0.051920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003542 2 C 0.072981 3 C -0.060030 4 C -0.060110 5 C 0.073050 6 C -0.003549 13 C 0.631780 14 C 0.321820 15 C 0.321871 20 O -0.647118 21 O -0.647153 Electronic spatial extent (au): = 1485.1503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0002 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5583 YY= -66.3032 ZZ= -62.1435 XY= -0.0003 XZ= -2.8250 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3015 ZZ= 1.8581 XY= -0.0003 XZ= -2.8250 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7672 YYY= 0.0007 ZZZ= -0.9053 XYY= 4.0794 XXY= 0.0009 XXZ= 0.4511 XZZ= -11.0208 YZZ= -0.0002 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8740 YYYY= -453.5220 ZZZZ= -374.8282 XXXY= -0.0022 XXXZ= -18.8565 YYYX= -0.0001 YYYZ= 0.0003 ZZZX= -10.3950 ZZZY= 0.0028 XXYY= -281.2169 XXZZ= -255.2240 YYZZ= -134.5017 XXYZ= -0.0011 YYXZ= -1.1869 ZZXY= 0.0004 N-N= 6.491463097945D+02 E-N=-2.463400323462D+03 KE= 4.958692255761D+02 Exact polarizability: 113.354 0.000 96.188 1.769 0.000 95.222 Approx polarizability: 162.473 0.000 176.003 16.888 -0.002 166.128 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 --- -520.9239 -6.3325 -4.6297 -4.4693 -0.0010 0.0006 Low frequencies --- 0.0007 65.8932 111.0418 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1852903 6.7606808 5.4607741 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 -- -520.9239 65.8828 111.0411 Red. masses -- 7.0577 3.4204 2.2866 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5117 0.3407 1.2895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 3 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 4 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 5 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 6 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 7 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 9 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 10 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 11 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 12 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 13 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 14 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 16 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 17 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 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 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 20 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 21 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 22 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 23 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8518 162.6297 167.5874 Red. masses -- 4.4020 2.6031 4.6610 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0815 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 2 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 0.08 0.04 0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 4 6 -0.08 0.04 -0.04 0.03 0.09 0.03 0.22 0.00 0.13 5 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 6 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 7 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 8 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 10 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 11 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 12 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 13 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 14 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 15 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 17 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 18 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 19 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 20 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 21 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 22 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 23 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 7 8 9 A A A Frequencies -- 232.5642 264.5644 391.1377 Red. masses -- 4.1729 4.1080 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7800 3.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 2 6 -0.07 -0.06 -0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 3 6 -0.05 0.01 -0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 4 6 0.05 0.01 0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 5 6 0.07 -0.06 0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 6 6 -0.05 -0.12 -0.06 0.24 0.00 0.07 0.01 0.01 -0.10 7 1 0.28 -0.05 0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 8 1 -0.01 -0.05 -0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 9 1 -0.08 0.02 -0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 10 1 0.08 0.02 0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 11 1 0.01 -0.05 0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 12 1 -0.28 -0.05 -0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 13 6 0.00 -0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 14 6 0.08 0.18 -0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 15 6 -0.08 0.18 0.03 -0.08 0.01 0.07 0.11 0.00 0.17 16 1 0.00 -0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 17 1 0.15 0.25 -0.05 -0.13 0.03 0.02 0.16 0.03 0.17 18 1 -0.15 0.25 0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 19 1 0.00 -0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 20 8 0.20 0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 21 8 -0.20 0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 22 1 0.02 -0.21 0.29 0.18 0.01 0.29 0.05 0.02 -0.30 23 1 -0.02 -0.21 -0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5233 549.2869 582.5695 Red. masses -- 3.2831 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0236 0.0082 1.1347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 2 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 3 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 4 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 5 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 6 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 7 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 8 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 9 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 10 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 11 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 12 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 13 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 14 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 15 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 16 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 17 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 18 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 19 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 20 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 21 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 22 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 23 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 13 14 15 A A A Frequencies -- 597.3777 700.9914 744.6209 Red. masses -- 5.4916 1.1696 6.5808 Frc consts -- 1.1546 0.3386 2.1498 IR Inten -- 2.4058 19.8430 1.5301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 2 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 3 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 4 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 5 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 6 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 7 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 8 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 9 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 10 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 11 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 12 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 13 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 14 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 15 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 16 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 17 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 18 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 19 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 20 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 21 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 22 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 23 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.1939 817.5835 818.3677 Red. masses -- 1.1467 1.6026 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4387 0.9741 26.6021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 -0.04 0.00 0.01 2 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 3 6 -0.04 0.00 -0.02 0.07 0.04 0.08 0.01 0.00 -0.03 4 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 5 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 6 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 7 1 0.19 0.10 -0.02 -0.10 0.02 0.04 0.06 0.02 0.00 8 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 9 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 0.13 0.05 0.00 10 1 0.27 -0.08 0.09 0.28 -0.01 0.07 -0.13 0.05 0.00 11 1 0.12 0.02 0.03 0.49 -0.14 0.29 0.02 0.00 0.02 12 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 15 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 16 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 17 1 0.38 -0.18 0.33 0.00 -0.02 -0.04 -0.40 0.20 -0.48 18 1 0.38 0.18 0.33 0.00 -0.02 0.04 0.40 0.20 0.48 19 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 20 8 0.00 0.01 0.00 0.03 0.03 -0.02 -0.01 0.03 0.01 21 8 0.00 -0.01 0.00 -0.03 0.03 0.02 0.01 0.03 -0.01 22 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 23 1 -0.05 0.10 0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 19 20 21 A A A Frequencies -- 837.5964 849.3846 866.8377 Red. masses -- 1.9909 1.6201 3.8486 Frc consts -- 0.8229 0.6886 1.7039 IR Inten -- 0.6362 1.7941 11.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 2 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 3 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 4 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 5 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 6 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 7 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 8 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 9 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 10 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 11 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 12 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 14 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 17 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 18 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 19 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 23 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8631 961.4534 961.7331 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1787 0.7945 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 3 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.13 0.04 0.03 4 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 5 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 6 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 7 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 8 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.12 9 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 0.54 0.12 0.32 10 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 -0.53 0.12 -0.32 11 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.11 12 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 13 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 14 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 16 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 17 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 -0.04 0.01 0.01 18 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 19 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 22 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 23 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.08 0.11 25 26 27 A A A Frequencies -- 972.0975 1008.1346 1016.8692 Red. masses -- 3.5436 1.7772 5.8230 Frc consts -- 1.9729 1.0642 3.5475 IR Inten -- 62.0269 6.3545 2.3051 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 2 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 3 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 4 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 5 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 6 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 7 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 8 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 9 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 10 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 11 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 12 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 13 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 14 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 15 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 16 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 17 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 18 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 19 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 20 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 21 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 22 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 23 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 28 29 30 A A A Frequencies -- 1024.9446 1051.8546 1072.3437 Red. masses -- 2.8536 2.0157 1.8903 Frc consts -- 1.7662 1.3140 1.2807 IR Inten -- 4.6126 5.3951 82.5855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 4 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 5 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 6 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 7 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 8 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 9 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 10 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 11 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 12 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 13 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 14 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 15 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 16 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 17 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 18 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 19 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 20 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 21 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 22 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 23 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 31 32 33 A A A Frequencies -- 1080.2073 1111.3717 1163.9574 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0758 1.2707 1.2019 IR Inten -- 1.4110 4.7908 9.4264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.03 0.11 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 0.00 -0.01 -0.01 0.10 0.04 0.00 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 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 6 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 7 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 8 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 9 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 10 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 11 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 12 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 13 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 14 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 15 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 16 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 17 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 18 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 19 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 20 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 21 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 22 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 23 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6584 1191.3276 1198.8562 Red. masses -- 1.1790 1.1627 1.9780 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2779 0.0073 235.7225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 3 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 4 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 8 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 9 1 0.06 0.37 -0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 10 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 -0.03 0.21 0.12 11 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 12 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 13 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 14 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 15 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 16 1 0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 17 1 0.03 0.06 -0.07 0.03 0.00 0.01 0.37 0.35 -0.20 18 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 19 1 -0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 0.05 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 0.08 21 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 22 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 23 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 37 38 39 A A A Frequencies -- 1212.5504 1233.9214 1290.5927 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3205 4.8103 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 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 -0.01 -0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 7 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 9 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 10 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 13 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -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 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 18 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 19 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 20 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 23 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0111 1324.0156 1370.2908 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8604 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 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 -0.02 -0.05 0.06 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 6 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 7 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 8 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 9 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 10 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 11 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 12 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 15 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 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 1 0.00 0.40 0.00 0.01 0.00 -0.01 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 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.02 -0.06 -0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 23 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1406 1459.6455 1461.2593 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8408 1.6901 3.5773 IR Inten -- 2.7883 5.4406 58.7587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 3 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 5 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 6 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 7 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 8 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 9 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 10 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 11 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 12 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 13 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 14 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 15 6 0.00 0.00 0.00 0.04 -0.03 -0.04 0.07 -0.23 -0.01 16 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.01 -0.03 17 1 0.00 0.00 0.00 0.11 0.15 -0.05 -0.41 -0.16 0.17 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.18 19 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.01 0.07 20 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 21 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 22 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 23 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 46 47 48 A A A Frequencies -- 1483.5667 1518.1606 1539.0061 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7058 0.8048 9.8844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 2 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 3 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 4 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 5 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 6 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 7 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 8 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 9 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 10 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 11 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 12 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 17 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 18 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 19 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 23 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 49 50 51 A A A Frequencies -- 1568.9772 1573.4779 1613.1435 Red. masses -- 2.6992 1.2335 3.8024 Frc consts -- 3.9149 1.7993 5.8299 IR Inten -- 18.6306 1.2145 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 2 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 3 6 0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 4 6 0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 0.12 0.21 5 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 6 6 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 0.01 0.03 7 1 0.31 0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 9 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 10 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 11 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 12 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 13 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 14 6 0.00 -0.13 0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 15 6 0.00 0.13 0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 16 1 0.38 0.00 0.12 0.66 0.00 0.19 0.00 0.00 0.00 17 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 18 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 19 1 0.23 0.00 -0.35 0.38 0.00 -0.57 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 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.06 0.04 -0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 23 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 52 53 54 A A A Frequencies -- 2966.7475 3016.5052 3032.3321 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7451 IR Inten -- 203.6958 36.2177 76.5004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.03 -0.02 0.03 0.03 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.03 -0.03 -0.02 7 1 0.00 0.00 -0.01 0.09 -0.13 0.36 0.10 -0.16 0.42 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 0.10 0.15 0.41 13 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 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 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 -0.49 -0.16 -0.14 23 1 0.01 0.00 0.00 0.53 -0.18 0.15 -0.49 0.16 -0.14 55 56 57 A A A Frequencies -- 3033.4211 3058.2869 3111.4285 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2502 IR Inten -- 3.7250 54.7761 40.9706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.01 0.05 0.04 0.00 0.05 0.00 0.00 0.00 7 1 0.11 -0.20 0.53 -0.10 0.19 -0.49 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.11 -0.21 -0.54 -0.10 -0.19 -0.49 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.36 0.13 0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 23 1 -0.35 0.13 -0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3497 3163.3276 3182.8000 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0036 2.4068 29.6890 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 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 4 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 5 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 8 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 -0.04 0.31 -0.02 9 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 10 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 0.26 0.31 -0.49 11 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 12 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6324 3240.2421 3259.6240 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7380 6.9028 IR Inten -- 25.2853 0.3583 8.2264 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 -0.05 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 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 -0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 18 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 923.902551806.418291945.91862 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): 1.95339 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507884.9 (Joules/Mol) 121.38740 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.76 189.71 233.99 241.12 (Kelvin) 334.61 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.96 1176.32 1177.45 1205.11 1222.07 1247.18 1332.11 1383.32 1383.72 1398.63 1450.48 1463.05 1474.66 1513.38 1542.86 1554.18 1599.01 1674.67 1708.77 1714.05 1724.88 1744.59 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.41 2263.88 2320.95 4268.48 4340.07 4362.84 4364.41 4400.19 4476.65 4547.03 4551.32 4579.33 4602.11 4661.98 4689.87 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158436 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 95.635 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 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.921 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 0.133217D-72 -72.875441 -167.801904 Total V=0 0.126484D+17 16.102034 37.076304 Vib (Bot) 0.280123D-86 -86.552651 -199.294845 Vib (Bot) 1 0.313215D+01 0.495842 1.141720 Vib (Bot) 2 0.184406D+01 0.265775 0.611969 Vib (Bot) 3 0.154545D+01 0.189055 0.435314 Vib (Bot) 4 0.124209D+01 0.094154 0.216797 Vib (Bot) 5 0.120345D+01 0.080429 0.185196 Vib (Bot) 6 0.845945D+00 -0.072658 -0.167301 Vib (Bot) 7 0.732497D+00 -0.135194 -0.311296 Vib (Bot) 8 0.458623D+00 -0.338544 -0.779526 Vib (Bot) 9 0.303868D+00 -0.517314 -1.191161 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260896D+00 -0.583533 -1.343635 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265965D+03 2.424824 5.583363 Vib (V=0) 1 0.367181D+01 0.564880 1.300684 Vib (V=0) 2 0.241064D+01 0.382133 0.879893 Vib (V=0) 3 0.212432D+01 0.327220 0.753451 Vib (V=0) 4 0.183895D+01 0.264570 0.609196 Vib (V=0) 5 0.180319D+01 0.256041 0.589557 Vib (V=0) 6 0.148266D+01 0.171042 0.393838 Vib (V=0) 7 0.138688D+01 0.142038 0.327055 Vib (V=0) 8 0.117848D+01 0.071322 0.164226 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645106D+06 5.809631 13.377170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000084 -0.000001984 -0.000001000 2 6 0.000000089 -0.000000255 0.000000646 3 6 0.000003241 0.000001276 0.000000880 4 6 0.000000849 -0.000000654 -0.000003778 5 6 0.000000641 -0.000001104 0.000001330 6 6 -0.000001137 0.000002064 -0.000001446 7 1 -0.000000358 0.000000355 -0.000001378 8 1 0.000000728 -0.000000073 -0.000000792 9 1 0.000000270 -0.000000313 -0.000000829 10 1 0.000001121 -0.000000077 -0.000000126 11 1 -0.000000603 0.000000209 -0.000000523 12 1 -0.000001066 0.000000371 -0.000001121 13 6 0.000003735 -0.000007917 -0.000011474 14 6 -0.000012709 -0.000001642 0.000007480 15 6 0.000001345 -0.000004397 -0.000001327 16 1 0.000002505 -0.000000034 0.000000732 17 1 0.000001912 -0.000000388 0.000002206 18 1 -0.000003684 0.000000113 -0.000000638 19 1 -0.000002795 -0.000003019 0.000004386 20 8 0.000004211 0.000012461 0.000000571 21 8 0.000000946 0.000005303 0.000008922 22 1 0.000000200 -0.000000766 -0.000001150 23 1 0.000000643 0.000000471 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012709 RMS 0.000003525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011756 RMS 0.000001681 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 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01925 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 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19475 Eigenvalues --- 0.24538 0.25586 0.26775 0.27963 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: R14 R7 D75 D73 D82 1 0.56948 0.56941 -0.17308 0.17306 0.15253 D79 D38 D19 D1 D44 1 -0.15253 -0.12041 0.12040 -0.11463 0.11463 Angle between quadratic step and forces= 79.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010758 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34840 0.00000 0.00000 -0.00008 -0.00008 4.34832 R8 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R9 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R10 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 4.34831 0.00000 0.00000 0.00001 0.00001 4.34832 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 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R19 2.68443 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R20 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63209 0.00000 0.00000 0.00004 0.00004 2.63212 A1 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A2 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A3 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A4 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A5 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A6 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A7 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A8 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A9 1.64388 0.00000 0.00000 0.00005 0.00005 1.64394 A10 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A11 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A12 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A13 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A14 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A15 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A16 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A20 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A21 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A22 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A23 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64394 A24 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A27 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A28 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A29 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A33 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A34 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A35 1.91791 0.00000 0.00000 0.00004 0.00004 1.91795 A36 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87260 A37 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A38 1.54614 0.00000 0.00000 -0.00009 -0.00009 1.54605 A39 1.78483 0.00000 0.00000 0.00001 0.00001 1.78483 A40 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03261 0.00000 0.00000 0.00004 0.00004 2.03264 A43 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A44 1.54597 0.00000 0.00000 0.00008 0.00008 1.54605 A45 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A46 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A47 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A48 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A49 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A50 1.84726 -0.00001 0.00000 -0.00005 -0.00005 1.84721 D1 0.55031 0.00000 0.00000 0.00017 0.00017 0.55048 D2 -3.00545 0.00000 0.00000 0.00011 0.00011 -3.00534 D3 -1.21355 0.00000 0.00000 0.00013 0.00013 -1.21342 D4 2.72525 0.00000 0.00000 0.00018 0.00018 2.72543 D5 -0.83051 0.00000 0.00000 0.00012 0.00012 -0.83039 D6 0.96139 0.00000 0.00000 0.00014 0.00014 0.96153 D7 -1.55827 0.00000 0.00000 0.00018 0.00018 -1.55809 D8 1.16916 0.00000 0.00000 0.00012 0.00012 1.16928 D9 2.96106 0.00000 0.00000 0.00014 0.00014 2.96120 D10 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D11 2.16753 0.00000 0.00000 -0.00021 -0.00021 2.16732 D12 -2.09710 0.00000 0.00000 -0.00022 -0.00022 -2.09732 D13 -2.16710 0.00000 0.00000 -0.00022 -0.00022 -2.16732 D14 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D15 2.01878 0.00000 0.00000 -0.00023 -0.00023 2.01855 D16 2.09754 0.00000 0.00000 -0.00022 -0.00022 2.09732 D17 -2.01832 0.00000 0.00000 -0.00023 -0.00023 -2.01855 D18 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D19 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D20 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D21 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D22 0.09514 0.00000 0.00000 0.00006 0.00006 0.09520 D23 1.15233 0.00000 0.00000 0.00002 0.00002 1.15234 D24 -1.73976 0.00000 0.00000 0.00006 0.00006 -1.73970 D25 1.12702 0.00000 0.00000 0.00004 0.00004 1.12706 D26 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D27 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D28 -0.99656 0.00000 0.00000 0.00005 0.00005 -0.99651 D29 3.03984 0.00000 0.00000 0.00003 0.00003 3.03987 D30 1.00143 0.00000 0.00000 0.00002 0.00002 1.00145 D31 -3.11070 0.00000 0.00000 0.00004 0.00004 -3.11066 D32 0.92570 0.00000 0.00000 0.00002 0.00002 0.92572 D33 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D34 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D36 2.89304 0.00000 0.00000 -0.00006 -0.00006 2.89298 D37 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 0.58100 0.00000 0.00000 -0.00004 -0.00004 0.58096 D39 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D40 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D41 -2.81014 0.00000 0.00000 -0.00004 -0.00004 -2.81018 D42 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D43 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D44 -0.55063 0.00000 0.00000 0.00016 0.00016 -0.55048 D45 -2.72559 0.00000 0.00000 0.00016 0.00016 -2.72543 D46 1.55793 0.00000 0.00000 0.00016 0.00016 1.55809 D47 3.00524 0.00000 0.00000 0.00010 0.00010 3.00534 D48 0.83029 0.00000 0.00000 0.00010 0.00010 0.83039 D49 -1.16938 0.00000 0.00000 0.00010 0.00010 -1.16928 D50 1.21331 0.00000 0.00000 0.00011 0.00011 1.21342 D51 -0.96164 0.00000 0.00000 0.00011 0.00011 -0.96153 D52 -2.96131 0.00000 0.00000 0.00011 0.00011 -2.96120 D53 0.99645 0.00000 0.00000 0.00006 0.00006 0.99651 D54 -3.03991 0.00000 0.00000 0.00004 0.00004 -3.03987 D55 -1.00150 0.00000 0.00000 0.00006 0.00006 -1.00145 D56 -1.12711 0.00000 0.00000 0.00005 0.00005 -1.12706 D57 1.11972 0.00000 0.00000 0.00003 0.00003 1.11975 D58 -3.12506 0.00000 0.00000 0.00005 0.00005 -3.12502 D59 3.11060 0.00000 0.00000 0.00005 0.00005 3.11066 D60 -0.92575 0.00000 0.00000 0.00003 0.00003 -0.92572 D61 1.11265 0.00000 0.00000 0.00005 0.00005 1.11270 D62 -2.37576 0.00000 0.00000 -0.00028 -0.00028 -2.37604 D63 1.78352 0.00000 0.00000 -0.00027 -0.00027 1.78325 D64 -0.30112 0.00000 0.00000 -0.00032 -0.00032 -0.30144 D65 2.37577 0.00000 0.00000 0.00026 0.00026 2.37604 D66 -1.78352 0.00000 0.00000 0.00028 0.00028 -1.78325 D67 0.30114 0.00000 0.00000 0.00030 0.00030 0.30144 D68 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D69 1.77281 0.00000 0.00000 0.00004 0.00004 1.77285 D70 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D71 -1.77290 0.00000 0.00000 0.00005 0.00005 -1.77285 D72 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D73 2.59231 0.00000 0.00000 0.00009 0.00009 2.59239 D74 1.91800 0.00000 0.00000 -0.00006 -0.00006 1.91794 D75 -2.59245 0.00000 0.00000 0.00005 0.00005 -2.59239 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 2.16044 0.00000 0.00000 0.00021 0.00021 2.16065 D78 0.18696 0.00000 0.00000 0.00021 0.00021 0.18717 D79 -2.47186 0.00000 0.00000 0.00012 0.00012 -2.47174 D80 -2.16050 0.00000 0.00000 -0.00015 -0.00015 -2.16065 D81 -0.18700 0.00000 0.00000 -0.00017 -0.00017 -0.18717 D82 2.47198 0.00000 0.00000 -0.00024 -0.00024 2.47174 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.487644D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,15) 2.3011 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4114 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0871 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(5,14) 2.301 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0983 -DE/DX = 0.0 ! ! R16 R(6,23) 1.0987 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0936 -DE/DX = 0.0 ! ! R18 R(13,19) 1.1045 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4205 -DE/DX = 0.0 ! ! R20 R(13,21) 1.4205 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3834 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0814 -DE/DX = 0.0 ! ! R23 R(14,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R25 R(15,21) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8251 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.1643 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.059 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.9627 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.1846 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.3233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6705 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.9488 -DE/DX = 0.0 ! ! A9 A(1,2,15) 94.1875 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.0001 -DE/DX = 0.0 ! ! A11 A(3,2,15) 97.3158 -DE/DX = 0.0 ! ! A12 A(8,2,15) 99.4809 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.542 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.1305 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.7622 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.5404 -DE/DX = 0.0 ! ! A17 A(3,4,10) 119.7623 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.1315 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6677 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.0005 -DE/DX = 0.0 ! ! A21 A(4,5,14) 97.3182 -DE/DX = 0.0 ! ! A22 A(6,5,11) 115.9484 -DE/DX = 0.0 ! ! A23 A(6,5,14) 94.1921 -DE/DX = 0.0 ! ! A24 A(11,5,14) 99.4804 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8256 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.9627 -DE/DX = 0.0 ! ! A27 A(1,6,23) 109.1843 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.1651 -DE/DX = 0.0 ! ! A29 A(5,6,23) 108.0573 -DE/DX = 0.0 ! ! A30 A(12,6,23) 105.324 -DE/DX = 0.0 ! ! A31 A(16,13,19) 110.5836 -DE/DX = 0.0 ! ! A32 A(16,13,20) 109.562 -DE/DX = 0.0 ! ! A33 A(16,13,21) 109.5624 -DE/DX = 0.0 ! ! A34 A(19,13,20) 109.8899 -DE/DX = 0.0 ! ! A35 A(19,13,21) 109.8879 -DE/DX = 0.0 ! ! A36 A(20,13,21) 107.2931 -DE/DX = 0.0 ! ! A37 A(5,14,15) 107.0505 -DE/DX = 0.0 ! ! A38 A(5,14,17) 88.5874 -DE/DX = 0.0 ! ! A39 A(5,14,20) 102.263 -DE/DX = 0.0 ! ! A40 A(15,14,17) 127.2467 -DE/DX = 0.0 ! ! A41 A(15,14,20) 108.9511 -DE/DX = 0.0 ! ! A42 A(17,14,20) 116.4597 -DE/DX = 0.0 ! ! A43 A(2,15,14) 107.0501 -DE/DX = 0.0 ! ! A44 A(2,15,18) 88.5773 -DE/DX = 0.0 ! ! A45 A(2,15,21) 102.2649 -DE/DX = 0.0 ! ! A46 A(14,15,18) 127.2481 -DE/DX = 0.0 ! ! A47 A(14,15,21) 108.9525 -DE/DX = 0.0 ! ! A48 A(18,15,21) 116.4619 -DE/DX = 0.0 ! ! A49 A(13,20,14) 105.839 -DE/DX = 0.0 ! ! A50 A(13,21,15) 105.8404 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 31.5304 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.1994 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -69.5312 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 156.1452 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -47.5847 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 55.0836 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -89.2824 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 66.9877 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 169.656 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0117 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 124.1903 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -120.1549 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -124.1656 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.013 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 115.6678 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 120.1804 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -115.641 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.0137 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -33.284 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 161.0117 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 171.1553 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) 5.451 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 66.0234 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -99.6809 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 64.5736 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -64.1578 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) 179.0502 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -57.0988 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) 174.1698 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) 57.3778 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -178.23 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) 53.0386 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) -63.7534 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0009 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -165.7554 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 165.7591 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0029 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.2888 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -171.1578 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -66.0249 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -161.0091 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) -5.4557 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 99.6772 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.549 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -156.1647 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 89.2626 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 172.1877 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5721 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -67.0006 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 69.5178 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -55.0979 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -169.6706 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 57.0923 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) -174.1739 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) -57.382 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -64.5786 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 64.1552 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) -179.0529 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 178.2245 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) -53.0417 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) 63.7502 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -136.121 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 102.1881 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) -17.2529 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 136.1218 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -102.1883 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) 17.254 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) 0.004 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) 101.5743 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) -109.8881 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) -101.5795 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) -0.0092 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) 148.5284 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) 109.8934 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) -148.5362 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0014 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) 123.7841 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) 10.7118 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) -141.6272 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) -123.7875 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) -10.7142 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) 141.6339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|TW2115|14- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.0993208104,0.8437659074,-0.57 58168107|C,1.0805444701,1.3716339911,0.4128941811|C,0.7720036552,0.658 1117767,1.556460025|C,0.8004401469,-0.7518992592,1.4998143387|C,1.1356 258261,-1.3583938712,0.3032025452|C,2.1308277614,-0.7123298807,-0.6382 217482|H,1.9194449872,1.2733471211,-1.5705100927|H,0.9213753153,2.4488 264849,0.4037057257|H,0.2949647924,1.1548750083,2.3975309157|H,0.34510 43754,-1.3333041415,2.2975454691|H,1.0199822869,-2.4369149899,0.207386 4066|H,1.9670780846,-1.0678219652,-1.6644367717|C,-2.5777560949,-0.060 4419351,0.1733022142|C,-0.7027278471,-0.6718673282,-0.8984074428|C,-0. 7306749982,0.7101313539,-0.8428288593|H,-2.8750823926,-0.1087240438,1. 2245723691|H,-0.3621483498,-1.2871217148,-1.7199318063|H,-0.4164195612 ,1.4026061577,-1.611692151|H,-3.4670189985,-0.0520330718,-0.4817662241 |O,-1.7568357192,-1.1764719788,-0.1405513652|O,-1.8030012895,1.1093368 727,-0.0486289278|H,3.089311093,1.2131536192,-0.2747093752|H,3.1353566 462,-1.0643291129,-0.3658046152||Version=EM64W-G09RevD.01|State=1-A|HF =-500.4905865|RMSD=2.486e-009|RMSF=3.525e-006|ZeroPoint=0.1934431|Ther mal=0.2029311|Dipole=0.0620884,0.0183918,-0.4244324|DipoleDeriv=0.0991 497,0.0052454,0.0610266,0.0102209,0.0025119,-0.0190053,-0.0188411,-0.1 096854,0.1812186,0.1613106,0.1566029,-0.0364302,0.00733,0.1195115,-0.0 128878,0.0364271,0.013358,0.0081689,-0.146435,-0.2042481,-0.1277798,0. 0385535,-0.014909,0.0152366,-0.1833117,0.0244298,-0.0426869,-0.1534311 ,0.2082169,-0.1105773,-0.0293797,-0.004598,-0.0172622,-0.1850271,-0.02 91121,-0.0462561,0.1679705,-0.1512207,-0.0494221,-0.0083409,0.1123329, 0.0197667,0.0362214,-0.0032359,0.0088849,0.0996331,-0.0059846,0.060027 7,-0.0044038,-0.0072119,0.0063219,-0.0235589,0.0936954,0.1904239,0.030 2289,0.0417322,-0.0635147,0.0056137,-0.0255957,0.0638039,0.0380928,0.1 127721,-0.1423854,0.0274981,-0.0086454,0.0270155,0.0174185,-0.1366173, -0.0082745,0.0351154,-0.0231859,0.0390702,0.0579766,0.0475259,0.124632 6,0.0181501,0.0169566,-0.0581575,0.0578987,-0.0557579,-0.0509911,0.060 8338,-0.0553285,0.1179646,-0.0206863,0.0042701,0.0676133,0.053948,0.06 25724,-0.0411484,0.0276802,0.0131298,0.0278265,-0.0134886,-0.1382823,- 0.0048919,0.0331955,0.0103005,0.0405635,0.0320211,-0.0345266,-0.064078 2,-0.0067398,-0.0139824,-0.0560033,0.0419548,-0.1007622,-0.1557716,1.3 266462,0.0144566,-0.0029538,0.0234615,0.6172885,0.0048727,-0.2260049,0 .000344,0.4948406,0.706577,0.2669983,-0.0056365,0.5652726,0.1528427,0. 047675,-0.3907941,-0.1038939,0.0751706,0.7387036,-0.2420066,-0.0242732 ,-0.5081484,0.1166819,-0.0436735,-0.4380238,0.0917705,0.0793692,-0.055 1629,-0.0019079,0.0044144,-0.0063107,0.0301864,0.0066739,0.1138798,0.0 088907,-0.1332936,0.0044581,-0.0407688,0.0180096,-0.0024222,0.0661012, -0.0340428,0.0311322,-0.0909878,-0.0396894,0.0028883,0.0368782,0.01959 88,-0.0022945,0.0568876,0.0425274,0.0272502,0.0998775,-0.0289172,-0.30 91727,-0.0033848,-0.0794113,0.0013956,0.016602,0.0027922,-0.1982914,0. 000391,-0.0925955,-1.2376971,-0.044347,0.0572647,-0.070118,-0.5132468, -0.0764849,0.5807955,0.1041198,-0.1904095,-1.2402299,0.0102949,0.05682 62,-0.0063193,-0.5076229,0.0531924,0.5877554,-0.1061284,-0.193607,-0.1 981163,-0.1189524,-0.0095481,-0.0189314,0.0227029,-0.0148413,-0.005574 ,0.0056869,0.0196602,-0.2033307,0.1102404,-0.0009822,0.010167,0.02719, 0.0150492,-0.0042399,-0.0054591,0.0203812|Polar=113.2344419,0.2530245, 96.1895539,2.2816105,0.0799019,95.3389494|PG=C01 [X(C9H12O2)]|NImag=1| |0.52208011,0.02505514,0.46249079,0.03176441,-0.03720485,0.55046646,-0 .11870601,0.02873378,0.06061646,0.25297771,0.03116496,-0.10506401,-0.0 2463336,-0.05462638,0.67545385,0.07043557,-0.01622893,-0.12242395,-0.2 1472476,-0.13100208,0.47468172,-0.00327092,-0.01086753,0.02208687,-0.0 8329489,-0.02812542,0.07945367,0.23598276,0.00409277,0.01829640,-0.001 34578,-0.04350551,-0.18316828,0.08216037,-0.04357838,0.64884816,0.0041 7298,0.00382674,-0.02588816,0.09843583,0.13944321,-0.27771493,-0.21456 210,0.00114395,0.64416019,-0.00020646,-0.00040222,-0.00246396,0.002135 89,-0.00661839,-0.01439619,-0.07126554,-0.01819329,0.03164191,0.232467 60,-0.00097583,-0.00413631,-0.00705682,0.01260462,-0.03880447,0.066393 63,0.02501912,-0.30382217,-0.03583402,0.04387254,0.65320283,-0.0036837 1,-0.00492227,-0.00431311,0.00324503,0.02315808,0.02749067,0.03222371, 0.02138128,-0.10829677,-0.21084911,-0.00915529,0.64331208,0.00339041,- 0.01036653,-0.00442820,-0.00927816,-0.00133587,-0.01437682,0.00229744, -0.01135691,0.00331583,-0.08604188,0.03881526,0.10712045,0.24857856,-0 .02134108,-0.01857833,0.01950396,0.00233223,-0.00526350,-0.00578914,0. 00914759,-0.03136347,-0.02775875,0.02509903,-0.16361125,-0.12620719,0. 05512179,0.65832187,-0.00012213,0.00972124,0.00829957,-0.01451563,0.00 832709,-0.04406541,-0.01097244,-0.07164176,0.01989021,0.08467066,-0.06 975726,-0.29451346,-0.21574129,0.13690845,0.49619440,-0.07265168,0.005 98597,0.00187847,0.00206991,0.02204348,0.00205221,-0.00027860,0.001449 24,-0.00378090,-0.00347124,-0.00529540,0.00387796,-0.11607646,-0.03706 449,0.06696026,0.52407897,-0.00253980,-0.16100334,-0.00029408,0.011436 13,-0.01474877,-0.01159130,0.00078584,-0.00501228,0.00471160,0.0081879 5,0.01836253,-0.00010737,-0.03383745,-0.11128614,0.02000653,-0.0248619 2,0.45499391,0.00165555,-0.00602508,-0.08144377,-0.00271881,-0.0215632 4,0.00579134,-0.00269855,0.00689380,-0.00336523,0.02271192,0.00580482, -0.02575902,0.05703457,0.02801577,-0.11882735,0.02837615,0.03083146,0. 55597135,-0.05674448,0.01707255,-0.04310594,0.00161510,-0.01117202,0.0 2339481,-0.00150881,0.00286048,0.00298028,0.00014717,0.00025803,-0.000 16482,-0.00022336,-0.00068455,-0.00004023,-0.00096328,-0.00027102,0.00 126157,0.06287535,0.01743368,-0.08714709,0.08705140,-0.00434056,0.0060 1006,-0.00892980,0.00220834,0.00108529,-0.00164907,-0.00004763,-0.0009 4135,-0.00071143,0.00182177,-0.00319766,-0.00066994,0.00550261,-0.0125 5280,0.02608946,-0.01971767,0.09479305,-0.04122102,0.08842070,-0.25540 893,-0.00193679,0.00893887,-0.01981521,0.00198737,-0.00356898,-0.00257 172,-0.00025972,-0.00115585,0.00042517,0.00073783,-0.00004300,0.000639 15,-0.00013074,-0.00300662,0.00372072,0.04315501,-0.09319741,0.2794195 9,-0.00120220,0.02272693,0.00048224,-0.04433792,0.04193147,0.00981369, 0.00297176,-0.00529277,0.00004520,0.00667418,-0.00185180,0.00158230,0. 00001435,-0.00197101,0.00094161,-0.00310195,-0.00231655,0.00384617,0.0 0049288,-0.00056319,0.00031508,0.04288779,-0.00072050,-0.00711930,0.00 139533,0.04588573,-0.32674149,0.00686794,0.00265208,-0.01272165,-0.002 89690,0.00056732,0.00041753,0.00348341,0.00017715,0.00044998,-0.000048 10,0.00089485,0.00076718,-0.00098377,0.00003851,0.00039472,-0.00041710 ,-0.04877744,0.34555825,0.00103532,-0.01980731,0.00183076,0.01024719,0 .00007667,-0.05062736,-0.00341067,0.03026176,0.00438384,0.00471379,0.0 0102661,-0.00423876,0.00071365,-0.00065727,-0.00077554,0.00289858,-0.0 0146554,-0.00153296,-0.00103991,0.00032155,0.00060938,-0.01222161,-0.0 0637384,0.05047646,0.00475262,0.00096129,0.00478089,0.00080183,0.00341 525,0.00757444,-0.09159155,0.06420153,0.10526477,0.00116803,-0.0043177 0,0.00036583,0.00564751,0.00063529,0.00259833,-0.00081187,-0.00071664, -0.00039027,-0.00074260,0.00041324,0.00119159,-0.00355127,-0.00112603, -0.00248367,0.08780009,0.00096817,-0.00113138,0.00337691,-0.01020671,0 .01066906,0.01394418,0.05971599,-0.11629413,-0.09636943,0.01446092,-0. 01011079,-0.02681473,-0.00054012,-0.00573816,0.00195806,-0.00019964,-0 .00031806,0.00033949,-0.00070369,0.00027244,0.00085912,-0.00074709,0.0 0085642,-0.00074186,-0.06311588,0.12100228,-0.00012116,0.00376145,-0.0 0090881,0.01487295,-0.01364641,-0.01431470,0.10163940,-0.09469341,-0.2 2098828,-0.00048154,-0.00034955,0.00249924,0.00289776,0.00045473,0.003 16755,-0.00067442,0.00033893,0.00007806,0.00089675,-0.00025818,-0.0004 8461,-0.00194247,-0.00014975,0.00010273,-0.11474924,0.10470283,0.23153 667,-0.00085007,0.00072256,-0.00031764,0.00564198,-0.00039137,0.002647 88,0.00155549,0.00483105,-0.00032680,-0.08633315,-0.07075897,0.0957256 4,0.00058131,-0.00443787,0.00777481,0.00482728,-0.00111847,0.00482971, 0.00001699,-0.00011271,-0.00011997,0.00032088,0.00016073,0.00009126,-0 .00222855,-0.00035048,-0.00180923,0.08242891,0.00023007,-0.00022197,-0 .00037951,0.00075850,-0.00549082,-0.00254957,-0.01386393,-0.01258787,0 .02561588,-0.06599844,-0.13782223,0.10733712,0.00859958,0.01071623,-0. 01162618,-0.00073261,-0.00064258,-0.00315870,-0.00003997,0.00011228,0. 00012556,-0.00001431,-0.00070741,0.00172072,0.00035437,0.00126423,-0.0 0026567,0.07004551,0.14418492,-0.00064246,-0.00039120,0.00001983,0.002 98042,-0.00103343,0.00292615,-0.00161088,-0.00089142,0.00458766,0.0925 4079,0.10552362,-0.20471791,0.01502646,0.01625707,-0.01413892,-0.00003 803,-0.00374019,-0.00147414,-0.00004270,0.00002026,-0.00005072,0.00014 964,-0.00013688,0.00024133,-0.00179259,0.00030858,-0.00017205,-0.10492 937,-0.11639037,0.21372532,-0.00314359,0.00184828,0.00396521,-0.000054 62,0.00187009,0.00109202,0.00662257,0.00195737,0.00186674,0.00283672,0 .00585689,0.00040067,-0.04122959,-0.03112583,0.00759767,-0.00032294,-0 .02239339,-0.00125781,-0.00013631,-0.00059214,-0.00030963,-0.00030440, -0.00019783,-0.00032984,0.00032554,0.00004161,0.00014761,-0.00362651,0 .00072157,-0.00188928,0.03941314,-0.00127614,0.00058601,0.00131013,-0. 00025163,0.00045170,0.00018518,-0.00070172,0.00078886,-0.00301106,-0.0 0183821,-0.01028247,0.00171966,-0.03509244,-0.32754274,-0.02869295,0.0 0097016,-0.00941057,-0.00228001,-0.00009550,-0.00061927,0.00001111,0.0 0021096,0.00000618,0.00011615,-0.00013134,-0.00057980,0.00007701,0.001 14354,0.00086254,0.00013046,0.03732296,0.34614531,0.00274701,0.0017488 6,-0.00131028,0.00066733,0.00078146,-0.00070791,0.00469282,-0.00043377 ,-0.00455931,-0.00234115,-0.03156483,0.00208115,0.00743668,-0.02189505 ,-0.05293509,0.00031853,0.01896326,0.00324319,-0.00000210,0.00087617,- 0.00018119,-0.00030841,-0.00013248,0.00004855,0.00015018,-0.00178179,0 .00010892,-0.00242169,0.00070113,0.00017186,-0.00948763,0.02960651,0.0 5336576,-0.00076731,0.00056570,0.00237459,-0.00018182,0.00080973,-0.00 000092,0.00015305,-0.00019555,-0.00020963,-0.00129305,-0.00317618,0.00 266335,0.00102699,0.00908185,0.02378962,-0.05551065,-0.01267610,-0.040 97766,0.00139122,-0.00030091,0.00026718,-0.00016525,0.00011086,0.00004 243,0.00001072,0.00003893,-0.00003895,-0.00074912,0.00058805,0.0009364 3,0.00047066,0.00004776,-0.00102559,0.06144123,-0.00502255,-0.01080310 ,-0.02717735,-0.00175297,-0.00327608,0.00035711,0.00011682,-0.00108668 ,0.00058264,-0.00244244,0.00042117,0.00201287,0.00426580,0.00639161,0. 01197152,-0.01318847,-0.07530138,-0.07424912,0.00027643,0.00146369,-0. 00023778,0.00063236,-0.00051636,-0.00090411,0.00011746,0.00012938,-0.0 0000771,-0.00055080,0.00031884,0.00035993,0.00054020,0.00041238,-0.000 37967,0.01526069,0.08237253,-0.00065003,0.00183201,0.00177657,0.000597 89,-0.00024228,0.00067316,-0.00029700,0.00102396,0.00056420,0.00165095 ,0.00389055,-0.00212352,-0.00126906,-0.00691811,-0.01960766,-0.0390725 6,-0.07553916,-0.26849760,0.00028183,0.00017823,0.00234242,-0.00025918 ,-0.00005054,-0.00025512,-0.00010596,-0.00011588,-0.00006161,0.0011848 8,-0.00074657,-0.00052438,0.00034226,0.00041358,0.00061455,0.04101081, 0.07902646,0.29327906,-0.00040181,-0.00018422,0.00061775,-0.00256565,- 0.00031512,-0.00132786,0.00019872,-0.00223357,0.00118644,0.00010290,0. 00214282,0.00121618,-0.00245175,0.00033743,-0.00129144,-0.00039398,0.0 0009897,0.00065816,-0.00026140,0.00006608,-0.00030843,0.00029321,0.000 01031,0.00005808,-0.00007747,0.00010167,-0.00003858,-0.00008469,-0.000 09214,-0.00006052,0.00027592,0.00001120,0.00005349,-0.00025773,-0.0000 4586,-0.00031660,0.59686339,0.00032340,0.00041990,0.00078234,0.0031680 1,-0.00041471,0.00022580,-0.00016952,0.00010762,-0.00360222,0.00021573 ,-0.00010204,0.00365225,-0.00316564,-0.00048694,-0.00031093,-0.0003462 7,0.00046459,-0.00067249,0.00002821,-0.00012721,-0.00011646,-0.0004221 3,-0.00036468,-0.00013325,-0.00026705,-0.00019052,-0.00034562,0.000283 69,-0.00024358,0.00034983,0.00043657,-0.00035176,0.00009885,-0.0000251 7,-0.00014839,0.00006992,0.00593974,0.36797765,-0.00012794,-0.00003344 ,-0.00057871,-0.00093520,0.00022274,-0.00001409,-0.00050558,-0.0001686 8,-0.00017328,-0.00049683,0.00015028,0.00013099,-0.00117908,-0.0002992 6,-0.00005606,-0.00015785,0.00011201,-0.00063143,-0.00009272,-0.000145 70,0.00027111,0.00012669,0.00004643,0.00009523,-0.00014289,-0.00040017 ,-0.00032408,-0.00013699,0.00040073,-0.00026390,0.00016383,-0.00007735 ,0.00009965,-0.00010001,0.00010820,0.00028859,-0.03208051,-0.01256269, 0.66341343,-0.00303669,0.00011030,-0.00147270,0.00942490,-0.00514880,0 .02290590,0.00361591,0.02988319,-0.00880691,0.00149355,-0.03055912,-0. 03289537,0.02963691,-0.00734050,0.04783733,-0.01786639,0.00181603,-0.0 0310838,-0.00009235,0.00012457,-0.00063519,-0.00127073,0.00036471,-0.0 0064056,-0.00096163,0.00059813,-0.00052062,-0.00171294,-0.00059172,0.0 0008058,-0.00144893,-0.00061242,-0.00082780,-0.00014156,0.00013624,-0. 00208524,-0.03699580,0.04268704,0.03148530,0.29988051,0.00586671,0.000 52527,0.00330322,-0.03092671,-0.00293499,-0.05323566,-0.00794193,-0.04 610570,0.02334863,-0.00582791,0.04005341,0.03516938,-0.03771717,-0.008 30310,-0.05582052,0.00524457,0.00072355,0.00331362,-0.00039175,0.00002 940,0.00069813,0.00213396,0.00020858,0.00075705,0.00238091,-0.00016934 ,0.00174810,0.00265159,0.00019284,0.00169578,0.00811393,-0.00178509,0. 00433161,-0.00022663,-0.00012808,-0.00031332,0.01557651,0.01084848,-0. 01227826,0.00091805,0.67616383,-0.00152747,-0.00071069,-0.00124945,0.0 0823065,-0.00142930,0.01338843,-0.00252746,0.01700658,-0.01528665,-0.0 0258833,-0.02644978,-0.02857883,0.02415304,-0.00544417,0.02176495,-0.0 0189797,-0.00073102,-0.00094957,-0.00040375,0.00039633,-0.00004673,-0. 00110680,-0.00025389,-0.00038103,-0.00079337,0.00032668,-0.00043719,-0 .00155630,0.00034558,-0.00132344,-0.00149173,0.00008334,-0.00039142,0. 00285761,0.00048873,-0.00024452,0.02659752,-0.03146327,-0.02146317,-0. 24807709,0.19016756,0.42374479,-0.01756144,-0.00230825,-0.00313695,0.0 2787283,0.00512585,0.04609078,0.00003445,0.03142202,-0.02907003,0.0044 0088,-0.02714897,-0.01009911,0.00799635,0.00390918,0.02113031,-0.00279 353,-0.00013448,-0.00135100,-0.00014607,0.00003104,-0.00210171,-0.0011 4959,0.00068832,-0.00059727,-0.00162876,0.00050426,0.00019057,-0.00084 269,-0.00058775,-0.00049791,-0.00117058,-0.00036974,-0.00064011,-0.000 10424,-0.00008162,-0.00061498,-0.03448377,-0.04681284,0.02732071,-0.05 821429,0.05845872,-0.00029674,0.29985278,-0.00581545,0.00062275,-0.003 30055,0.03722000,-0.01136467,0.05497493,0.00444180,0.04182152,-0.03081 085,0.01005811,-0.04344790,-0.02596988,0.03069908,-0.00583129,0.052529 69,-0.00586217,0.00048549,-0.00321183,-0.00000484,-0.00011308,0.000240 08,-0.00794884,-0.00171609,-0.00445402,-0.00259482,0.00026532,-0.00155 882,-0.00234119,-0.00012184,-0.00173881,-0.00209468,0.00014793,-0.0007 3670,0.00041532,0.00013026,-0.00070984,-0.01936675,0.00454032,0.015669 38,-0.04662558,-0.34482765,-0.03285233,0.00292132,0.70588503,-0.002373 69,0.00078449,-0.00115673,0.02697303,0.00374136,0.02658992,-0.00335081 ,0.03193940,-0.02888530,-0.00107129,-0.01931676,-0.01873498,0.01067230 ,0.00020783,0.01771158,-0.00202904,0.00078825,-0.00145174,0.00288584,- 0.00036282,-0.00025660,-0.00212967,-0.00025098,-0.00075749,-0.00175421 ,-0.00028125,-0.00147939,-0.00097022,-0.00033200,-0.00060408,-0.001287 16,0.00025210,-0.00042076,-0.00035477,-0.00039769,-0.00013518,0.023853 35,0.03468583,-0.01767023,-0.00541895,0.01140113,-0.08019951,-0.240597 51,-0.17731094,0.39414130,-0.00003855,0.00000284,-0.00000953,0.0001493 1,-0.00002974,0.00019110,0.00009108,0.00002244,-0.00006086,0.00009021, -0.00001624,-0.00004852,0.00014470,0.00002190,0.00018821,-0.00003818,- 0.00000191,-0.00000821,0.00003148,0.00001760,-0.00003486,-0.00000299,0 .00001333,0.00000317,-0.00004600,-0.00012462,-0.00013411,-0.00005119,0 .00013348,-0.00012519,-0.00000158,-0.00001495,0.00000321,0.00003238,-0 .00001423,-0.00003824,-0.06759347,-0.00224061,0.04655389,0.00025130,0. 00308697,0.00194793,0.00023423,-0.00299521,0.00161364,0.07944215,0.000 00786,-0.00004567,0.00003316,-0.00008543,-0.00003094,-0.00011952,-0.00 003468,0.00003014,0.00034252,0.00004226,0.00006008,-0.00034747,0.00009 658,-0.00004329,0.00013163,-0.00000759,-0.00004236,-0.00004333,0.00000 755,0.00002424,-0.00005219,0.00001907,0.00003058,0.00003024,-0.0000005 7,-0.00001229,-0.00003930,-0.00000325,-0.00000570,0.00003017,-0.000021 96,0.00003172,-0.00002757,-0.00000498,0.00001887,0.00005316,-0.0026813 4,-0.04987252,0.01135993,-0.00324103,-0.00542328,-0.00242493,0.0036937 2,-0.00570397,0.00200786,0.00320997,0.05957346,-0.00000031,0.00000294, 0.00007985,-0.00004822,-0.00008510,-0.00010072,-0.00007285,0.00001410, 0.00009330,-0.00006907,-0.00001967,0.00006432,-0.00004454,0.00008770,- 0.00008382,-0.00000059,-0.00001277,0.00007616,-0.00002660,-0.00000247, -0.00001153,0.00001987,0.00000430,0.00000081,0.00002673,0.00005086,0.0 0004005,0.00002874,-0.00005364,0.00003863,0.00001833,-0.00000097,-0.00 000173,-0.00002724,0.00000385,-0.00000703,0.05751598,0.01158253,-0.308 48297,-0.00281340,-0.00177510,0.00035151,-0.00259475,0.00117717,0.0006 4921,-0.06956106,-0.01198323,0.32205933,0.00078036,-0.00028068,0.00035 225,-0.00260536,0.00053052,-0.00628406,-0.00174419,-0.00593766,0.00110 077,-0.00100479,0.00393273,0.00408458,-0.00652708,-0.00128014,-0.01198 795,0.00075420,-0.00056988,-0.00279349,-0.00019284,-0.00002147,0.00002 954,0.00018221,0.00003287,0.00022793,0.00026282,-0.00001430,0.00021246 ,0.00020912,0.00017520,0.00006316,0.00040367,0.00029047,0.00015079,-0. 00041959,0.00029203,0.00150386,-0.00066326,-0.00621827,0.00463885,-0.0 5335823,0.03616486,0.07770948,0.00282716,0.00892383,0.00196952,-0.0009 5960,0.00140107,0.00033783,0.07492510,-0.00031035,-0.00009386,-0.00021 920,0.00110211,-0.00060832,0.00170378,0.00032263,0.00177213,0.00007911 ,0.00065695,-0.00156189,-0.00159499,0.00322113,0.00162783,0.00455243,- 0.00028686,-0.00009503,0.00008524,-0.00005934,-0.00009478,0.00003989,- 0.00026375,-0.00005770,-0.00015598,-0.00011274,-0.00001026,-0.00008047 ,-0.00007108,-0.00001495,0.00001396,-0.00028146,0.00005933,0.00005139, -0.00039090,0.00011277,-0.00008820,-0.00176783,-0.00241340,0.00212080, 0.04758005,-0.15695415,-0.14122714,0.01029372,-0.00557683,-0.02151941, -0.00043543,0.00081382,0.00008468,-0.05335146,0.15616408,0.00052278,-0 .00041719,0.00027795,-0.00176680,0.00053045,-0.00509102,-0.00147219,-0 .00508493,0.00108029,-0.00091259,0.00433069,0.00427864,-0.00682736,-0. 00076167,-0.01223601,0.00169011,-0.00033552,0.00028513,-0.00002341,-0. 00002154,0.00023264,0.00005434,0.00000963,0.00011027,0.00019512,0.0000 2069,0.00018494,0.00034013,0.00006731,0.00014558,0.00027207,0.00060217 ,0.00003958,-0.00058522,0.00001389,0.00091449,-0.00172955,0.00112513,- 0.00223171,0.09484755,-0.15049051,-0.20734359,-0.00271728,0.00940798,0 .00741152,0.00069237,-0.00080272,-0.00010784,-0.09000304,0.14381402,0. 21826679,0.00071470,0.00082498,-0.00273366,-0.00646852,0.00189912,-0.0 1168907,-0.00081547,-0.00422006,0.00369870,-0.00196521,0.00568743,0.00 156928,-0.00254960,-0.00010861,-0.00624329,0.00075669,0.00028697,0.000 36659,-0.00042149,-0.00043277,0.00147223,0.00040413,-0.00028880,0.0001 2925,0.00021350,-0.00017070,0.00005006,0.00025796,0.00000821,0.0002102 7,0.00017302,-0.00004129,0.00021879,-0.00019588,0.00001464,0.00003314, -0.00098214,0.00587440,0.00520668,0.00358804,-0.00862626,0.00041385,-0 .04990874,-0.03728344,0.06894618,-0.00091621,-0.00149220,0.00022324,-0 .00130311,0.00029559,-0.00095953,0.07050515,0.00018355,-0.00007351,-0. 00022730,-0.00299287,0.00181155,-0.00389713,-0.00056378,-0.00149939,0. 00129445,-0.00033762,0.00158846,0.00000719,-0.00103907,-0.00050124,-0. 00158549,0.00030344,-0.00012003,0.00020073,0.00041536,0.00011209,0.000 08336,0.00027051,0.00011025,-0.00004017,0.00005251,-0.00001254,-0.0000 2422,0.00010762,-0.00000955,0.00007316,0.00026801,-0.00005953,0.000150 95,0.00005693,-0.00008806,-0.00006446,0.00195193,-0.00183893,-0.001903 25,-0.00967112,-0.00721537,0.02041682,-0.05001812,-0.18437343,0.146185 05,0.00031120,0.00070547,-0.00000594,-0.00026280,-0.00014679,-0.000821 28,0.05626179,0.18431072,0.00169587,0.00037345,0.00030102,-0.00712867, 0.00161201,-0.01248352,-0.00077693,-0.00482363,0.00402790,-0.00170373, 0.00505444,0.00148566,-0.00183765,-0.00023179,-0.00525578,0.00053058,0 .00040534,0.00032820,-0.00054990,-0.00010119,0.00091759,0.00031820,-0. 00058466,-0.00001192,0.00034788,-0.00006601,0.00013873,0.00020510,-0.0 0002848,0.00018919,0.00007637,-0.00002101,0.00012140,-0.00001918,-0.00 000539,0.00022895,-0.00153298,-0.00117223,-0.00248685,-0.00311446,-0.0 1067226,0.00829290,0.08472281,0.15610958,-0.18338083,0.00068791,0.0008 9794,-0.00004285,-0.00101558,0.00082933,-0.00074094,-0.07964827,-0.150 15974,0.19454771,-0.00019747,-0.00005200,-0.00028099,0.00021655,0.0002 8859,0.00092722,0.00021483,0.00024172,-0.00019067,0.00022938,-0.000222 53,-0.00017655,0.00019256,-0.00035874,0.00090494,-0.00020699,0.0000714 0,-0.00028406,0.00001888,-0.00001158,0.00004154,0.00002380,-0.00001456 ,0.00000782,-0.00001870,-0.00003523,-0.00003369,-0.00001844,0.00003607 ,-0.00003056,0.00002777,0.00001272,0.00001079,0.00001761,0.00000799,0. 00004306,-0.19056472,0.00138730,-0.10748129,0.00120783,0.00103699,-0.0 0143638,0.00105107,-0.00078772,-0.00122175,0.00869554,-0.00009203,0.00 339982,-0.00038597,0.00009757,-0.00009213,-0.00034694,-0.00009816,-0.0 0007591,0.21958118,-0.00017374,-0.00011670,-0.00020321,-0.00094261,0.0 0009464,0.00008197,0.00013635,0.00006355,0.00083364,-0.00012510,0.0001 5934,-0.00079588,0.00090208,0.00013793,-0.00008513,0.00017414,-0.00012 453,0.00018965,-0.00002270,0.00002277,0.00001856,0.00011284,0.00005398 ,0.00004884,0.00004007,0.00002204,0.00000568,-0.00004383,0.00002711,-0 .00000664,-0.00011014,0.00005060,-0.00004359,0.00002070,0.00002498,-0. 00001833,0.00160212,-0.04509997,0.00249136,-0.00464594,-0.00271872,0.0 0701328,0.00497316,-0.00206333,-0.00723797,0.00103093,0.00645706,0.001 06498,0.00086353,-0.00018579,0.00057723,-0.00087450,-0.00018295,-0.000 61996,-0.00173339,0.06205938,-0.00005167,-0.00002159,-0.00010122,0.000 50653,0.00014335,0.00062126,-0.00009080,0.00057463,-0.00039305,-0.0000 7898,-0.00053293,-0.00050328,0.00058693,-0.00016108,0.00060223,-0.0000 3847,0.00001748,-0.00008379,0.00002053,-0.00000701,0.00004350,-0.00004 230,-0.00003792,-0.00000820,0.00002566,0.00006059,0.00002303,0.0000247 1,-0.00005924,0.00001773,-0.00005286,0.00004089,-0.00000876,0.00002197 ,0.00000634,0.00004253,-0.11279033,0.00238321,-0.16087779,-0.00247017, -0.00107132,-0.00003188,-0.00212073,0.00080825,-0.00053057,-0.02452281 ,0.00050140,-0.01829375,0.00008403,-0.00009827,0.00032570,0.00001087,0 .00006073,0.00028390,0.12216557,-0.00114433,0.15177993,0.00053465,0.00 081247,0.00028474,-0.00015452,0.00078987,-0.00295916,0.00116098,-0.005 06619,-0.00127556,-0.00252999,0.00676356,0.00837060,-0.01335746,-0.004 28057,-0.00361658,-0.00247133,0.00165428,-0.00195191,0.00018090,-0.000 19183,0.00007793,-0.00002715,-0.00033581,-0.00000473,0.00001565,-0.000 44441,-0.00020744,0.00021644,-0.00006037,-0.00042450,0.00070093,0.0004 9354,0.00055952,0.00009805,-0.00022820,0.00039331,-0.13208918,0.052056 03,0.01639935,-0.14009703,-0.07469788,0.08911998,-0.03052923,-0.022987 06,0.03028652,-0.01026485,0.01986258,0.00770313,-0.01651993,-0.0068180 8,0.00703174,0.00470128,-0.00053399,0.00102840,-0.02072093,0.03510706, 0.01086271,0.34037824,-0.00054940,-0.00021068,-0.00039607,0.00221478,0 .00003481,0.00467206,0.00189736,0.00356769,-0.00164118,0.00099061,-0.0 0235049,-0.00250277,0.00413674,0.00156790,0.00292675,0.00046420,-0.000 30087,-0.00081442,0.00005193,0.00000971,-0.00011471,-0.00016152,0.0003 0497,-0.00005261,-0.00020566,0.00002609,-0.00007208,-0.00047525,0.0001 6319,-0.00071636,-0.00144195,0.00087191,-0.00055582,0.00019036,0.00021 458,0.00092945,0.03458394,-0.13925151,0.00007951,-0.03636819,-0.112415 86,0.02045327,-0.02381560,-0.04498958,0.01328054,0.00600076,-0.0014497 2,-0.00506015,0.01476599,0.01130803,-0.00451180,0.00023927,-0.00386870 ,-0.00286344,0.01787879,-0.00861846,0.00065269,-0.01237489,0.35554265, 0.00047592,0.00036744,0.00015537,-0.00357560,-0.00135250,-0.00313620,0 .00171832,-0.00141425,0.00647695,-0.00226770,0.00502796,0.00103014,-0. 00259541,-0.00053964,-0.00256864,-0.00025489,-0.00000606,0.00060980,-0 .00005068,0.00003732,0.00001017,0.00021887,-0.00002696,-0.00004871,0.0 0034266,0.00018371,0.00029223,0.00023133,-0.00073472,0.00119502,0.0005 1100,-0.00053162,-0.00004683,-0.00027387,0.00002840,-0.00025647,0.0214 9478,-0.00515611,-0.07479631,0.07578317,0.04135299,-0.09600236,0.03632 039,0.02889381,-0.00990446,0.02218049,-0.02725081,0.00054559,0.0188403 3,0.01203831,-0.00781057,0.00028326,0.00026483,0.00139150,-0.00756944, 0.00446282,0.01379599,-0.15410875,-0.03714608,0.16291548,-0.00238539,- 0.00157458,-0.00210989,-0.01334834,0.00394616,-0.00317432,-0.00220849, -0.00740944,0.00770029,0.00103917,0.00505784,-0.00092982,-0.00004307,- 0.00056618,-0.00282819,0.00054531,-0.00080152,0.00020455,0.00009665,0. 00018826,0.00044672,0.00066426,-0.00054260,0.00049337,0.00019446,0.000 09874,-0.00044500,-0.00001018,0.00045810,-0.00017346,-0.00004627,0.000 32126,0.00001903,0.00017474,0.00019214,0.00008882,-0.12856134,-0.05278 842,0.01228189,-0.03232864,0.02090298,0.03261863,-0.14429509,0.0658954 2,0.09558232,-0.00916288,-0.02066809,0.00586904,0.00467814,0.00080239, 0.00097450,-0.01611321,0.00512353,0.00729225,-0.01856555,-0.03628266,0 .00804641,0.02261901,-0.00766330,-0.00841076,0.33895840,-0.00052555,-0 .00044229,0.00065187,-0.00451946,0.00173366,-0.00271648,-0.00081245,-0 .00245889,0.00255988,-0.00212473,0.00346503,0.00134961,-0.00192739,0.0 0017999,-0.00451949,0.00053955,-0.00022246,0.00037610,-0.00017464,0.00 028897,-0.00086921,0.00139065,0.00081332,0.00064482,0.00045978,0.00007 615,0.00060772,0.00017569,0.00006235,0.00004491,0.00012948,0.00031511, 0.00008144,-0.00004100,0.00000942,0.00011785,-0.03577519,-0.14285172,- 0.00483295,0.02121742,-0.03970553,-0.01448103,0.02872734,-0.10349481,- 0.01749265,-0.00797667,-0.00516939,0.00492025,0.00008689,-0.00402118,0 .00246617,-0.01736653,0.01134026,0.00636424,-0.01763488,-0.01022222,-0 .00211810,0.01169683,-0.06048635,-0.01852945,0.02424498,0.35035377,-0. 00029353,-0.00008638,0.00066634,-0.00296855,0.00077465,-0.00274247,-0. 00213104,-0.00538500,0.00081471,0.00150412,0.00123166,0.00670522,-0.00 379968,0.00147498,-0.00339285,0.00053482,-0.00037706,0.00015669,-0.000 28831,0.00000410,-0.00033026,0.00060161,0.00062205,0.00004788,0.000240 87,0.00065339,0.00130412,0.00036557,-0.00018906,0.00028195,0.00022876, 0.00006456,-0.00003970,-0.00005286,-0.00003975,0.00001628,0.01854921,0 .00063076,-0.07475429,0.03932579,-0.02983805,-0.01338922,0.08006629,-0 .03897468,-0.10079528,0.02050698,0.02770024,0.00316254,0.00029565,-0.0 0068954,0.00156655,0.01798626,-0.00973252,-0.00824884,-0.00877542,-0.0 0664015,0.01324123,-0.00826638,0.01281659,0.00621270,-0.15435949,0.045 94286,0.16962566,-0.25216362,-0.07781574,-0.06883608,-0.02252948,-0.00 559849,0.00111197,0.00079116,0.00373572,-0.00219914,0.00036669,-0.0022 3422,-0.00114921,0.00055508,0.00050319,0.00139115,0.00208165,0.0022778 3,0.00016607,-0.00569356,-0.00135865,-0.00335303,0.00034999,0.00047708 ,0.00017126,0.00059542,0.00012257,0.00032847,-0.00012910,-0.00000606,- 0.00004413,-0.00010821,0.00008093,-0.00011714,0.00027749,0.00023240,0. 00070165,0.00033597,0.00056007,-0.00035139,-0.00050697,0.00247259,-0.0 0075311,-0.00105660,-0.00148241,0.00070697,-0.00004357,-0.00001093,0.0 0005791,0.00011887,-0.00010641,0.00016296,0.00055214,0.00011568,0.0003 2595,-0.00022414,-0.00015498,-0.00005479,-0.00001320,-0.00040371,0.000 34412,-0.00186501,-0.00015646,0.00035970,0.27556392,-0.07316825,-0.071 32038,-0.02228500,0.00973911,0.00501524,0.00181140,0.00054556,-0.00133 925,0.00081085,0.00031542,0.00087629,0.00097510,0.00119387,-0.00311551 ,-0.00279592,-0.02642908,-0.01594806,-0.00855663,0.01163005,0.00417868 ,0.00354095,-0.00059391,0.00010076,0.00024615,-0.00044667,-0.00007892, -0.00010028,-0.00001860,0.00005215,0.00010440,-0.00150420,-0.00022311, 0.00043610,-0.00055221,-0.00397392,-0.00013271,0.00003279,-0.00027927, 0.00010206,0.00058006,-0.00086873,0.00038029,0.00111007,0.00074746,-0. 00027104,0.00001303,0.00002816,-0.00000907,0.00013085,0.00005200,0.000 02588,-0.00036528,-0.00005199,-0.00027925,0.00006743,0.00007377,0.0000 1670,-0.00019411,0.00017965,-0.00012057,0.00085702,0.00023240,-0.00010 790,0.07788948,0.08440829,-0.06523114,-0.02256805,-0.06919287,0.022906 84,0.00774339,0.00214585,0.00082511,-0.00240095,0.00110020,-0.00014438 ,0.00054061,0.00106801,0.00011222,0.00034234,-0.00125812,-0.00067945,0 .00119182,-0.00038874,-0.02939306,-0.00934741,-0.00995521,-0.00068459, -0.00006328,0.00058066,-0.00098896,-0.00019634,-0.00034475,0.00009466, 0.00002255,0.00004930,0.00005885,0.00000243,0.00014658,0.00032163,-0.0 0077256,0.00043481,-0.00015389,-0.00040714,0.00024293,0.00030954,-0.00 086255,0.00010763,0.00036500,0.00103146,-0.00027891,-0.00001185,-0.000 01615,-0.00001573,-0.00007938,0.00012972,0.00004126,0.00053943,-0.0001 4457,0.00036786,0.00007523,0.00009679,0.00003202,-0.00029319,0.0001432 1,0.00007751,0.00108432,-0.00042308,-0.00018563,0.07059961,0.02609967, 0.07335026,0.00107483,-0.00157104,-0.00030833,0.00061929,-0.00045350,0 .00124189,0.00028825,0.00229183,-0.00092715,0.00095894,-0.00345387,-0. 00244935,-0.02228379,0.00437010,0.00157430,-0.25815497,0.07562375,-0.0 6357085,0.00025994,-0.00011607,0.00068904,-0.00016599,-0.00007032,-0.0 0010486,-0.00012978,0.00000187,-0.00003956,0.00058027,-0.00012141,0.00 031384,0.00034358,-0.00048014,0.00014344,-0.00530794,0.00124194,-0.003 12363,0.00035802,-0.00050427,-0.00038893,-0.00106678,0.00134690,0.0008 0783,-0.00038517,-0.00238472,-0.00093060,-0.00004330,0.00000342,0.0000 5801,0.00054230,-0.00011645,0.00030544,0.00011991,0.00009548,0.0001719 6,-0.00022714,0.00014659,-0.00004201,-0.00183132,0.00004476,0.00036247 ,-0.00003669,0.00036634,0.00036963,0.00274505,-0.00083241,0.00036744,0 .28174248,0.02709233,-0.01543321,0.00731475,-0.00104415,-0.00336354,0. 00268125,-0.00033015,0.00107841,-0.00101962,-0.00051085,-0.00161330,-0 .00111666,-0.01267224,0.00546928,-0.00147972,0.07070229,-0.06866798,0. 01941848,0.00069861,-0.00400415,-0.00019704,0.00149555,-0.00012803,-0. 00046461,0.00000339,0.00006279,-0.00010498,0.00055190,-0.00008817,0.00 013316,0.00065660,0.00012479,-0.00027647,-0.00959727,0.00330157,-0.002 59578,0.00000651,-0.00032142,-0.00016166,-0.00121136,0.00081023,0.0003 8908,-0.00058136,-0.00102160,-0.00050033,-0.00001485,0.00002552,0.0000 1475,0.00034582,-0.00007504,0.00025588,-0.00012194,0.00006323,-0.00001 730,-0.00008573,0.00008553,-0.00001445,-0.00102282,0.00015104,0.000151 20,0.00020797,0.00020442,0.00014426,0.00086052,0.00125430,-0.00014191, -0.07542878,0.08208535,0.00154083,-0.00242234,0.00010227,0.00003891,-0 .00050563,-0.00107103,-0.00014798,-0.00054727,0.00094323,0.00069043,0. 00221788,0.00120833,0.02229138,-0.00654672,0.00144507,-0.06036274,0.01 984000,-0.06585530,0.00034752,0.00042913,0.00048126,0.00017952,-0.0000 2203,0.00010919,0.00009623,-0.00001765,0.00003919,-0.00095620,0.000177 13,-0.00032002,-0.00063543,-0.00000032,0.00056178,-0.03061972,0.009211 19,-0.00946253,-0.00017025,0.00035598,0.00026294,0.00031168,-0.0009296 4,-0.00033164,0.00022921,0.00078691,0.00013850,-0.00001368,0.00001896, -0.00001335,0.00056247,0.00013054,0.00040036,-0.00008426,-0.00013119,0 .00002901,0.00007284,-0.00008959,0.00002322,0.00099027,0.00049342,-0.0 0013793,-0.00027121,-0.00014530,0.00007666,0.00043021,0.00010881,0.001 87506,0.06547999,-0.02241225,0.06949571||0.00000008,0.00000198,0.00000 100,-0.00000009,0.00000026,-0.00000065,-0.00000324,-0.00000128,-0.0000 0088,-0.00000085,0.00000065,0.00000378,-0.00000064,0.00000110,-0.00000 133,0.00000114,-0.00000206,0.00000145,0.00000036,-0.00000035,0.0000013 8,-0.00000073,0.00000007,0.00000079,-0.00000027,0.00000031,0.00000083, -0.00000112,0.00000008,0.00000013,0.00000060,-0.00000021,0.00000052,0. 00000107,-0.00000037,0.00000112,-0.00000374,0.00000792,0.00001147,0.00 001271,0.00000164,-0.00000748,-0.00000135,0.00000440,0.00000133,-0.000 00250,0.00000003,-0.00000073,-0.00000191,0.00000039,-0.00000221,0.0000 0368,-0.00000011,0.00000064,0.00000279,0.00000302,-0.00000439,-0.00000 421,-0.00001246,-0.00000057,-0.00000095,-0.00000530,-0.00000892,-0.000 00020,0.00000077,0.00000115,-0.00000064,-0.00000047,0.00000157|||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 9 minutes 39.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:09:16 2017.