Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4720. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo\exo-opt2 .chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02121 -0.67155 -0.65902 C -0.79266 -1.30238 -0.02905 C -0.79306 1.30235 -0.03032 C -2.02134 0.67047 -0.65966 H -2.80118 -1.30962 -1.04231 H -2.80153 1.30788 -1.04375 C 0.41797 -0.77904 -0.85026 H 0.45588 -1.23124 -1.85984 C 0.41797 0.77865 -0.85073 H 0.45641 1.23054 -1.86043 H -0.81926 2.40913 -0.04212 H -0.81819 -2.40918 -0.03974 C -0.69417 0.7728 1.42377 H 0.2244 1.16783 1.89368 H -1.5408 1.16036 2.01613 C -0.69429 -0.77132 1.42452 H 0.22378 -1.16583 1.8955 H -1.54168 -1.15819 2.01654 O 1.67554 1.15762 -0.25136 O 1.67575 -1.1578 -0.25121 C 2.29473 -0.00002 0.33696 H 3.34982 0.00014 0.02791 H 2.11843 -0.00002 1.4217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5179 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0781 estimate D2E/DX2 ! ! R4 R(2,7) 1.5537 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5179 estimate D2E/DX2 ! ! R8 R(3,9) 1.5537 estimate D2E/DX2 ! ! R9 R(3,11) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1069 estimate D2E/DX2 ! ! R13 R(7,9) 1.5577 estimate D2E/DX2 ! ! R14 R(7,20) 1.4437 estimate D2E/DX2 ! ! R15 R(9,10) 1.1069 estimate D2E/DX2 ! ! R16 R(9,19) 1.4437 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5441 estimate D2E/DX2 ! ! R20 R(16,17) 1.1047 estimate D2E/DX2 ! ! R21 R(16,18) 1.1037 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0994 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5735 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1508 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2691 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7417 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1278 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3405 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4628 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.3098 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6636 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7521 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1149 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3514 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4734 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2895 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6645 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.583 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2582 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1522 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7881 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6943 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.7872 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.0958 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.9713 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2173 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6889 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7863 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.7927 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.113 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2106 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9624 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.254 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5412 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9958 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.4968 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9412 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5404 estimate D2E/DX2 ! ! A37 A(2,16,13) 110.0001 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2732 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5151 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9325 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5381 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5103 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4788 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4724 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.171 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3361 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5491 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3436 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.544 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5572 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0749 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9038 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5361 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.8034 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7821 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.5856 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0018 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.057 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0469 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0083 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6252 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9693 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.2843 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.1097 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7042 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -64.9807 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.1046 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3009 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 57.0142 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7522 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7603 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9226 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4882 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.5199 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.837 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6378 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3541 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.963 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0712 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.8012 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.895 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7674 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5268 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6009 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9315 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6801 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.2383 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.6634 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0518 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 65.0298 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3471 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0414 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9597 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7179 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9775 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7142 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4698 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.7743 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5339 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.4047 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.8998 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.5916 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0242 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.3261 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.3675 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.2714 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0305 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.3369 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.416 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.2821 estimate D2E/DX2 ! ! D61 D(20,7,9,19) -0.0243 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.7244 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.521 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.2776 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.757 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2376 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.4933 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0235 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.041 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0397 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9728 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0448 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9641 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.1179 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.8646 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0547 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.4941 estimate D2E/DX2 ! ! D78 D(9,19,21,22) 133.538 estimate D2E/DX2 ! ! D79 D(9,19,21,23) -100.2745 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.5098 estimate D2E/DX2 ! ! D81 D(7,20,21,22) -133.5486 estimate D2E/DX2 ! ! D82 D(7,20,21,23) 100.2622 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021205 -0.671554 -0.659016 2 6 0 -0.792662 -1.302382 -0.029045 3 6 0 -0.793058 1.302350 -0.030315 4 6 0 -2.021336 0.670465 -0.659658 5 1 0 -2.801178 -1.309621 -1.042307 6 1 0 -2.801528 1.307883 -1.043746 7 6 0 0.417968 -0.779040 -0.850259 8 1 0 0.455880 -1.231243 -1.859835 9 6 0 0.417966 0.778647 -0.850732 10 1 0 0.456410 1.230541 -1.860429 11 1 0 -0.819260 2.409127 -0.042124 12 1 0 -0.818191 -2.409178 -0.039736 13 6 0 -0.694171 0.772799 1.423766 14 1 0 0.224400 1.167832 1.893684 15 1 0 -1.540798 1.160362 2.016132 16 6 0 -0.694291 -0.771323 1.424517 17 1 0 0.223775 -1.165829 1.895498 18 1 0 -1.541678 -1.158192 2.016545 19 8 0 1.675537 1.157619 -0.251362 20 8 0 1.675749 -1.157804 -0.251214 21 6 0 2.294726 -0.000015 0.336961 22 1 0 3.349822 0.000144 0.027909 23 1 0 2.118431 -0.000023 1.421704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517935 0.000000 3 C 2.408300 2.604732 0.000000 4 C 1.342019 2.408202 1.517899 0.000000 5 H 1.078146 2.249642 3.446602 2.162248 0.000000 6 H 2.162196 3.446541 2.249672 1.078204 2.617504 7 C 2.449019 1.553674 2.543831 2.843870 3.268226 8 H 2.809122 2.217140 3.365425 3.345671 3.359006 9 C 2.844186 2.543909 1.553682 2.449165 3.841933 10 H 3.346630 3.365984 2.217125 2.809762 4.211131 11 H 3.363900 3.711627 1.107150 2.202108 4.330987 12 H 2.202291 1.107142 3.711625 3.363936 2.479196 13 C 2.860971 2.535101 1.550663 2.472346 3.854539 14 H 3.865535 3.291392 2.180616 3.436606 4.889984 15 H 3.277671 3.287486 2.183397 2.762384 4.128368 16 C 2.472198 1.550659 2.535037 2.860697 3.288458 17 H 3.436537 2.180747 3.291597 3.865401 4.219208 18 H 2.761411 2.183175 3.286995 3.276602 3.311472 19 O 4.144630 3.491853 2.482694 3.751119 5.172412 20 O 3.751028 2.482602 3.492300 4.144615 4.548819 21 C 4.479977 3.370769 3.371269 4.480088 5.439273 22 H 5.456279 4.342809 4.343108 5.456319 6.379314 23 H 4.681553 3.503609 3.504469 4.681804 5.655877 6 7 8 9 10 6 H 0.000000 7 C 3.841593 0.000000 8 H 4.209973 1.106873 0.000000 9 C 3.268407 1.557687 2.249307 0.000000 10 H 3.359630 2.249519 2.461784 1.106876 0.000000 11 H 2.478986 3.514004 4.264077 2.200691 2.514484 12 H 4.331074 2.200542 2.514667 3.513976 4.264632 13 C 3.288751 2.969217 4.015076 2.531842 3.509886 14 H 4.219520 3.370015 4.460723 2.778624 3.761798 15 H 3.312711 3.976712 4.972888 3.493046 4.361363 16 C 3.854331 2.532150 3.510183 2.969222 4.015276 17 H 4.889874 2.779658 3.763068 3.370531 4.461356 18 H 4.127242 3.493213 4.361410 3.976535 4.972859 19 O 4.549128 2.385541 3.127525 1.443727 2.020071 20 O 5.172401 1.443721 2.020182 2.385641 3.127387 21 C 5.439555 2.353421 3.118203 2.353541 3.118044 22 H 6.379477 3.158176 3.668077 3.158141 3.667633 23 H 5.656417 2.942832 3.879237 2.943106 3.879304 11 12 13 14 15 11 H 0.000000 12 H 4.818306 0.000000 13 C 2.200466 3.504597 0.000000 14 H 2.525350 4.197631 1.104829 0.000000 15 H 2.513255 4.182149 1.103576 1.769456 0.000000 16 C 3.504556 2.200445 1.544122 2.196459 2.190431 17 H 4.197929 2.525221 2.196232 2.333662 2.922231 18 H 4.181599 2.513303 2.190521 2.923100 2.318554 19 O 2.798940 4.357236 2.927398 2.589812 3.935270 20 O 4.357957 2.798285 3.485586 3.480745 4.567376 21 C 3.955323 3.954266 3.272903 2.841391 4.344805 22 H 4.815532 4.814742 4.347332 3.822679 5.405303 23 H 4.071465 4.069838 2.916846 2.274644 3.884559 16 17 18 19 20 16 C 0.000000 17 H 1.104673 0.000000 18 H 1.103734 1.769614 0.000000 19 O 3.485035 3.480665 4.566931 0.000000 20 O 2.928230 2.591653 3.936314 2.315423 0.000000 21 C 3.272906 2.842006 4.345155 1.438623 1.438596 22 H 4.347473 3.823552 5.405848 2.054500 2.054574 23 H 2.916559 2.274490 3.884789 2.082172 2.082085 21 22 23 21 C 0.000000 22 H 1.099427 0.000000 23 H 1.098976 1.859836 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 2.021205 0.671554 -0.659016 2 6 0 0.792662 1.302382 -0.029045 3 6 0 0.793058 -1.302350 -0.030315 4 6 0 2.021336 -0.670465 -0.659658 5 1 0 2.801178 1.309621 -1.042307 6 1 0 2.801528 -1.307883 -1.043746 7 6 0 -0.417968 0.779040 -0.850259 8 1 0 -0.455880 1.231243 -1.859835 9 6 0 -0.417966 -0.778647 -0.850732 10 1 0 -0.456410 -1.230541 -1.860429 11 1 0 0.819260 -2.409127 -0.042124 12 1 0 0.818191 2.409178 -0.039736 13 6 0 0.694171 -0.772799 1.423766 14 1 0 -0.224400 -1.167832 1.893684 15 1 0 1.540798 -1.160362 2.016132 16 6 0 0.694291 0.771323 1.424517 17 1 0 -0.223775 1.165829 1.895498 18 1 0 1.541678 1.158192 2.016545 19 8 0 -1.675537 -1.157619 -0.251362 20 8 0 -1.675749 1.157804 -0.251214 21 6 0 -2.294726 0.000015 0.336961 22 1 0 -3.349822 -0.000144 0.027909 23 1 0 -2.118431 0.000023 1.421704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949101 1.1847266 1.0820220 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1185618980 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= 7.05D-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) = -500.580161775 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14762 -19.14762 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18547 -10.18464 -10.18386 Alpha occ. eigenvalues -- -10.18366 -1.06640 -0.98005 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74031 -0.63810 -0.61420 -0.59069 Alpha occ. eigenvalues -- -0.58675 -0.52511 -0.50803 -0.49505 -0.47925 Alpha occ. eigenvalues -- -0.44844 -0.43072 -0.42884 -0.40661 -0.40356 Alpha occ. eigenvalues -- -0.39715 -0.38515 -0.37260 -0.35263 -0.32933 Alpha occ. eigenvalues -- -0.32198 -0.30263 -0.30189 -0.26084 -0.25981 Alpha occ. eigenvalues -- -0.23699 Alpha virt. eigenvalues -- 0.01186 0.07738 0.09619 0.10963 0.12293 Alpha virt. eigenvalues -- 0.13059 0.13838 0.14126 0.15497 0.17102 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19826 0.20076 0.21005 Alpha virt. eigenvalues -- 0.21293 0.22472 0.22573 0.24147 0.24394 Alpha virt. eigenvalues -- 0.25300 0.27982 0.31421 0.34453 0.39521 Alpha virt. eigenvalues -- 0.42255 0.48619 0.49994 0.51479 0.53130 Alpha virt. eigenvalues -- 0.54806 0.55667 0.56266 0.59282 0.59885 Alpha virt. eigenvalues -- 0.60433 0.62279 0.63959 0.64064 0.66153 Alpha virt. eigenvalues -- 0.67635 0.67874 0.71032 0.71286 0.76818 Alpha virt. eigenvalues -- 0.79120 0.80528 0.80978 0.82928 0.83009 Alpha virt. eigenvalues -- 0.83964 0.84419 0.85294 0.85980 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91345 0.91363 0.93356 Alpha virt. eigenvalues -- 0.93760 0.94212 0.96159 1.03111 1.03657 Alpha virt. eigenvalues -- 1.07394 1.10337 1.11330 1.16180 1.17363 Alpha virt. eigenvalues -- 1.20401 1.22210 1.25952 1.30547 1.33190 Alpha virt. eigenvalues -- 1.37724 1.39366 1.48999 1.49420 1.53740 Alpha virt. eigenvalues -- 1.58188 1.58979 1.63612 1.64043 1.67744 Alpha virt. eigenvalues -- 1.69811 1.71823 1.73126 1.76144 1.77608 Alpha virt. eigenvalues -- 1.79272 1.82330 1.82688 1.86575 1.89711 Alpha virt. eigenvalues -- 1.92387 1.93213 1.96640 1.99080 2.00914 Alpha virt. eigenvalues -- 2.02536 2.04858 2.05071 2.07254 2.10160 Alpha virt. eigenvalues -- 2.11856 2.12465 2.18822 2.19880 2.20259 Alpha virt. eigenvalues -- 2.23605 2.25149 2.30637 2.35100 2.37156 Alpha virt. eigenvalues -- 2.38494 2.40622 2.42823 2.43779 2.44706 Alpha virt. eigenvalues -- 2.47299 2.53456 2.57480 2.60861 2.66170 Alpha virt. eigenvalues -- 2.66676 2.69721 2.69739 2.73112 2.77443 Alpha virt. eigenvalues -- 2.78647 2.82344 2.87186 2.89515 2.91334 Alpha virt. eigenvalues -- 2.99825 3.15187 3.99730 4.17098 4.18454 Alpha virt. eigenvalues -- 4.26441 4.28151 4.41673 4.42831 4.55713 Alpha virt. eigenvalues -- 4.56499 4.70941 5.02838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984072 0.342937 -0.049382 0.652713 0.367384 -0.047089 2 C 0.342937 5.068249 0.008565 -0.049398 -0.044075 0.005329 3 C -0.049382 0.008565 5.068231 0.343019 0.005328 -0.044074 4 C 0.652713 -0.049398 0.343019 4.984014 -0.047084 0.367383 5 H 0.367384 -0.044075 0.005328 -0.047084 0.592849 -0.006078 6 H -0.047089 0.005329 -0.044074 0.367383 -0.006078 0.592862 7 C -0.036237 0.344431 -0.046641 -0.016822 0.002528 -0.000007 8 H 0.001917 -0.057195 0.003151 0.001161 0.000257 0.000006 9 C -0.016813 -0.046626 0.344390 -0.036239 -0.000007 0.002529 10 H 0.001161 0.003153 -0.057199 0.001913 0.000006 0.000256 11 H 0.006467 -0.000038 0.369546 -0.033918 -0.000115 -0.006165 12 H -0.033901 0.369549 -0.000038 0.006466 -0.006163 -0.000115 13 C -0.034165 -0.039866 0.345106 -0.027309 -0.000177 0.003725 14 H 0.000926 0.001508 -0.033175 0.005234 0.000021 -0.000205 15 H 0.002031 0.001722 -0.030114 -0.004721 -0.000009 0.000542 16 C -0.027309 0.345124 -0.039876 -0.034170 0.003724 -0.000178 17 H 0.005235 -0.033150 0.001515 0.000927 -0.000205 0.000021 18 H -0.004733 -0.030144 0.001717 0.002035 0.000544 -0.000009 19 O 0.000857 -0.001106 -0.046704 0.002645 0.000003 -0.000059 20 O 0.002648 -0.046716 -0.001098 0.000857 -0.000059 0.000003 21 C -0.000136 0.000725 0.000732 -0.000136 0.000001 0.000001 22 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 23 H -0.000114 0.002597 0.002596 -0.000114 0.000001 0.000001 7 8 9 10 11 12 1 C -0.036237 0.001917 -0.016813 0.001161 0.006467 -0.033901 2 C 0.344431 -0.057195 -0.046626 0.003153 -0.000038 0.369549 3 C -0.046641 0.003151 0.344390 -0.057199 0.369546 -0.000038 4 C -0.016822 0.001161 -0.036239 0.001913 -0.033918 0.006466 5 H 0.002528 0.000257 -0.000007 0.000006 -0.000115 -0.006163 6 H -0.000007 0.000006 0.002529 0.000256 -0.006165 -0.000115 7 C 4.901006 0.374877 0.326131 -0.034062 0.005106 -0.035575 8 H 0.374877 0.607893 -0.034075 -0.005356 -0.000130 -0.004827 9 C 0.326131 -0.034075 4.901023 0.374899 -0.035563 0.005106 10 H -0.034062 -0.005356 0.374899 0.607888 -0.004831 -0.000130 11 H 0.005106 -0.000130 -0.035563 -0.004831 0.608562 0.000001 12 H -0.035575 -0.004827 0.005106 -0.000130 0.000001 0.608532 13 C -0.024019 0.000035 -0.025009 0.005564 -0.040283 0.005117 14 H 0.002705 -0.000033 -0.010020 0.000240 -0.001189 -0.000133 15 H 0.000179 0.000008 0.004389 -0.000132 -0.002434 -0.000147 16 C -0.024995 0.005564 -0.024019 0.000034 0.005118 -0.040285 17 H -0.009991 0.000239 0.002700 -0.000033 -0.000133 -0.001195 18 H 0.004390 -0.000132 0.000179 0.000008 -0.000147 -0.002429 19 O -0.031257 0.002537 0.219283 -0.044339 0.000919 -0.000068 20 O 0.219282 -0.044324 -0.031251 0.002534 -0.000068 0.000921 21 C -0.053692 0.005787 -0.053709 0.005784 -0.000360 -0.000361 22 H 0.002744 0.000196 0.002740 0.000197 -0.000002 -0.000002 23 H 0.002387 -0.000563 0.002397 -0.000563 0.000075 0.000075 13 14 15 16 17 18 1 C -0.034165 0.000926 0.002031 -0.027309 0.005235 -0.004733 2 C -0.039866 0.001508 0.001722 0.345124 -0.033150 -0.030144 3 C 0.345106 -0.033175 -0.030114 -0.039876 0.001515 0.001717 4 C -0.027309 0.005234 -0.004721 -0.034170 0.000927 0.002035 5 H -0.000177 0.000021 -0.000009 0.003724 -0.000205 0.000544 6 H 0.003725 -0.000205 0.000542 -0.000178 0.000021 -0.000009 7 C -0.024019 0.002705 0.000179 -0.024995 -0.009991 0.004390 8 H 0.000035 -0.000033 0.000008 0.005564 0.000239 -0.000132 9 C -0.025009 -0.010020 0.004389 -0.024019 0.002700 0.000179 10 H 0.005564 0.000240 -0.000132 0.000034 -0.000033 0.000008 11 H -0.040283 -0.001189 -0.002434 0.005118 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040285 -0.001195 -0.002429 13 C 5.092659 0.360270 0.368153 0.356041 -0.034284 -0.031222 14 H 0.360270 0.592757 -0.035520 -0.034267 -0.010888 0.004336 15 H 0.368153 -0.035520 0.593558 -0.031223 0.004335 -0.011336 16 C 0.356041 -0.034267 -0.031223 5.092566 0.360275 0.368148 17 H -0.034284 -0.010888 0.004335 0.360275 0.592751 -0.035503 18 H -0.031222 0.004336 -0.011336 0.368148 -0.035503 0.593603 19 O -0.002137 0.010292 0.000184 0.000940 -0.000406 -0.000018 20 O 0.000937 -0.000405 -0.000018 -0.002107 0.010249 0.000182 21 C 0.000532 -0.000875 0.000028 0.000537 -0.000871 0.000028 22 H 0.000143 0.000142 -0.000002 0.000143 0.000141 -0.000002 23 H -0.000996 0.000131 0.000003 -0.001002 0.000136 0.000004 19 20 21 22 23 1 C 0.000857 0.002648 -0.000136 0.000015 -0.000114 2 C -0.001106 -0.046716 0.000725 -0.000398 0.002597 3 C -0.046704 -0.001098 0.000732 -0.000398 0.002596 4 C 0.002645 0.000857 -0.000136 0.000015 -0.000114 5 H 0.000003 -0.000059 0.000001 0.000000 0.000001 6 H -0.000059 0.000003 0.000001 0.000000 0.000001 7 C -0.031257 0.219282 -0.053692 0.002744 0.002387 8 H 0.002537 -0.044324 0.005787 0.000196 -0.000563 9 C 0.219283 -0.031251 -0.053709 0.002740 0.002397 10 H -0.044339 0.002534 0.005784 0.000197 -0.000563 11 H 0.000919 -0.000068 -0.000360 -0.000002 0.000075 12 H -0.000068 0.000921 -0.000361 -0.000002 0.000075 13 C -0.002137 0.000937 0.000532 0.000143 -0.000996 14 H 0.010292 -0.000405 -0.000875 0.000142 0.000131 15 H 0.000184 -0.000018 0.000028 -0.000002 0.000003 16 C 0.000940 -0.002107 0.000537 0.000143 -0.001002 17 H -0.000406 0.010249 -0.000871 0.000141 0.000136 18 H -0.000018 0.000182 0.000028 -0.000002 0.000004 19 O 8.286390 -0.046067 0.254745 -0.034346 -0.052593 20 O -0.046067 8.286361 0.254751 -0.034343 -0.052596 21 C 0.254745 0.254751 4.661015 0.371807 0.347650 22 H -0.034346 -0.034343 0.371807 0.604483 -0.062475 23 H -0.052593 -0.052596 0.347650 -0.062475 0.684151 Mulliken charges: 1 1 C -0.118483 2 C -0.145178 3 C -0.145198 4 C -0.118471 5 H 0.131328 6 H 0.131322 7 C 0.127533 8 H 0.143009 9 C 0.127565 10 H 0.143008 11 H 0.129585 12 H 0.129604 13 C -0.278814 14 H 0.148148 15 H 0.140525 16 C -0.278785 17 H 0.148136 18 H 0.140503 19 O -0.519695 20 O -0.519671 21 C 0.206018 22 H 0.149201 23 H 0.128813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012845 2 C -0.015574 3 C -0.015613 4 C 0.012851 7 C 0.270542 9 C 0.270573 13 C 0.009858 16 C 0.009853 19 O -0.519695 20 O -0.519671 21 C 0.484031 Electronic spatial extent (au): = 1324.7695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3632 Y= 0.0000 Z= 0.1197 Tot= 1.3684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5427 YY= -66.7321 ZZ= -63.3268 XY= 0.0013 XZ= -2.0299 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3245 YY= -1.8649 ZZ= 1.5404 XY= 0.0013 XZ= -2.0299 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3060 YYY= 0.0038 ZZZ= -2.6920 XYY= 9.5818 XXY= -0.0013 XXZ= 1.7974 XZZ= -6.5569 YZZ= -0.0033 YYZ= -2.7142 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9156 YYYY= -450.9294 ZZZZ= -383.5095 XXXY= 0.0142 XXXZ= -15.5605 YYYX= 0.0060 YYYZ= 0.0028 ZZZX= 8.5319 ZZZY= 0.0024 XXYY= -233.9910 XXZZ= -209.4282 YYZZ= -136.5674 XXYZ= 0.0038 YYXZ= -4.0969 ZZXY= -0.0081 N-N= 6.751185618980D+02 E-N=-2.515401451994D+03 KE= 4.958032312685D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004670530 0.001246279 0.002565218 2 6 -0.002826578 -0.001809270 -0.004887144 3 6 -0.002827092 0.001829808 -0.004845609 4 6 0.004604634 -0.001237195 0.002522938 5 1 -0.007000700 0.000419260 -0.003554984 6 1 -0.006967880 -0.000437378 -0.003530409 7 6 0.012769901 -0.007385440 0.002718409 8 1 -0.006815071 0.006244873 0.006299589 9 6 0.012772246 0.007389404 0.002726552 10 1 -0.006828581 -0.006274226 0.006283740 11 1 0.000259320 -0.008652675 -0.000985085 12 1 0.000231870 0.008648650 -0.000995946 13 6 0.003438354 0.007597433 0.007624611 14 1 -0.005277218 -0.001242934 -0.002955610 15 1 0.003963352 -0.000770600 -0.004273989 16 6 0.003299225 -0.007571635 0.007636490 17 1 -0.005206279 0.001181712 -0.002923966 18 1 0.004061909 0.000799499 -0.004291371 19 8 0.003191359 -0.013043486 0.004490423 20 8 0.003187403 0.013061952 0.004463444 21 6 -0.018856112 0.000003821 -0.023711244 22 1 -0.001369830 -0.000007951 0.009556178 23 1 0.007525238 0.000010097 0.000067765 ------------------------------------------------------------------- Cartesian Forces: Max 0.023711244 RMS 0.006563926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013093905 RMS 0.003042344 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01170 0.01259 0.01615 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04366 0.04909 0.04953 Eigenvalues --- 0.05169 0.05229 0.05501 0.06856 0.07170 Eigenvalues --- 0.07701 0.07766 0.07851 0.07851 0.08372 Eigenvalues --- 0.08435 0.08736 0.09518 0.10109 0.10363 Eigenvalues --- 0.11509 0.11976 0.12058 0.15986 0.15998 Eigenvalues --- 0.16294 0.18920 0.20779 0.23744 0.24155 Eigenvalues --- 0.25431 0.25789 0.27150 0.27716 0.27795 Eigenvalues --- 0.29920 0.32904 0.32904 0.32933 0.32933 Eigenvalues --- 0.33154 0.33171 0.33273 0.33290 0.33746 Eigenvalues --- 0.33796 0.36139 0.36212 0.36219 0.36259 Eigenvalues --- 0.39158 0.39354 0.50946 RFO step: Lambda=-7.83816060D-03 EMin= 3.62611777D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02370147 RMS(Int)= 0.00060424 Iteration 2 RMS(Cart)= 0.00054346 RMS(Int)= 0.00029566 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86848 0.00112 0.00000 0.00178 0.00174 2.87022 R2 2.53605 -0.00451 0.00000 -0.01022 -0.01032 2.52573 R3 2.03740 0.00608 0.00000 0.01643 0.01643 2.05383 R4 2.93602 -0.00192 0.00000 -0.00698 -0.00687 2.92915 R5 2.09220 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R6 2.93032 -0.00014 0.00000 0.00128 0.00120 2.93152 R7 2.86841 0.00114 0.00000 0.00181 0.00177 2.87018 R8 2.93603 -0.00192 0.00000 -0.00695 -0.00683 2.92920 R9 2.09221 -0.00865 0.00000 -0.02566 -0.02566 2.06655 R10 2.93033 -0.00015 0.00000 0.00127 0.00119 2.93152 R11 2.03751 0.00604 0.00000 0.01633 0.01633 2.05384 R12 2.09169 -0.00853 0.00000 -0.02530 -0.02530 2.06639 R13 2.94360 -0.00468 0.00000 -0.01556 -0.01539 2.92822 R14 2.72824 -0.00481 0.00000 -0.01176 -0.01181 2.71643 R15 2.09169 -0.00853 0.00000 -0.02530 -0.02530 2.06639 R16 2.72825 -0.00480 0.00000 -0.01174 -0.01179 2.71646 R17 2.08782 -0.00609 0.00000 -0.01794 -0.01794 2.06989 R18 2.08546 -0.00561 0.00000 -0.01645 -0.01645 2.06900 R19 2.91797 0.00364 0.00000 0.01770 0.01746 2.93543 R20 2.08753 -0.00599 0.00000 -0.01765 -0.01765 2.06988 R21 2.08576 -0.00570 0.00000 -0.01674 -0.01674 2.06902 R22 2.71860 -0.01309 0.00000 -0.03322 -0.03308 2.68552 R23 2.71855 -0.01308 0.00000 -0.03318 -0.03304 2.68551 R24 2.07762 -0.00400 0.00000 -0.01158 -0.01158 2.06603 R25 2.07676 -0.00114 0.00000 -0.00330 -0.00330 2.07346 A1 1.99969 -0.00017 0.00000 -0.00576 -0.00582 1.99387 A2 2.07957 0.00516 0.00000 0.03316 0.03319 2.11276 A3 2.20381 -0.00498 0.00000 -0.02733 -0.02731 2.17650 A4 1.84554 0.00089 0.00000 0.01519 0.01521 1.86075 A5 1.97445 -0.00101 0.00000 -0.01260 -0.01258 1.96188 A6 1.87344 0.00152 0.00000 0.01279 0.01283 1.88627 A7 1.92794 -0.00020 0.00000 -0.01013 -0.01016 1.91778 A8 1.90782 -0.00102 0.00000 -0.00752 -0.00754 1.90027 A9 1.93144 -0.00013 0.00000 0.00314 0.00303 1.93448 A10 1.84572 0.00088 0.00000 0.01510 0.01512 1.86084 A11 1.97423 -0.00100 0.00000 -0.01249 -0.01247 1.96176 A12 1.87364 0.00152 0.00000 0.01274 0.01277 1.88640 A13 1.92813 -0.00021 0.00000 -0.01021 -0.01025 1.91787 A14 1.90746 -0.00102 0.00000 -0.00741 -0.00743 1.90003 A15 1.93146 -0.00012 0.00000 0.00316 0.00305 1.93451 A16 1.99985 -0.00017 0.00000 -0.00583 -0.00589 1.99396 A17 2.20362 -0.00496 0.00000 -0.02721 -0.02719 2.17643 A18 2.07960 0.00515 0.00000 0.03311 0.03314 2.11274 A19 1.95107 -0.00291 0.00000 -0.03700 -0.03840 1.91267 A20 1.91453 0.00027 0.00000 -0.00341 -0.00355 1.91098 A21 1.95105 0.00333 0.00000 0.03579 0.03569 1.98675 A22 1.99135 -0.00098 0.00000 -0.03031 -0.03144 1.95991 A23 1.81464 0.00221 0.00000 0.04218 0.04286 1.85750 A24 1.83639 -0.00156 0.00000 -0.00050 -0.00067 1.83572 A25 1.91443 0.00028 0.00000 -0.00336 -0.00350 1.91093 A26 1.95104 -0.00290 0.00000 -0.03688 -0.03829 1.91275 A27 1.95115 0.00332 0.00000 0.03564 0.03555 1.98670 A28 1.99165 -0.00100 0.00000 -0.03055 -0.03167 1.95998 A29 1.83627 -0.00154 0.00000 -0.00040 -0.00056 1.83571 A30 1.81449 0.00221 0.00000 0.04229 0.04297 1.85745 A31 1.90684 0.00013 0.00000 -0.00065 -0.00059 1.90626 A32 1.91185 -0.00083 0.00000 -0.01325 -0.01321 1.89864 A33 1.91979 -0.00145 0.00000 -0.01042 -0.01044 1.90935 A34 1.85872 -0.00022 0.00000 0.00206 0.00193 1.86065 A35 1.93629 0.00125 0.00000 0.01231 0.01221 1.94850 A36 1.92929 0.00113 0.00000 0.01001 0.00993 1.93922 A37 1.91986 -0.00145 0.00000 -0.01047 -0.01048 1.90938 A38 1.90718 0.00013 0.00000 -0.00075 -0.00068 1.90649 A39 1.91140 -0.00081 0.00000 -0.01305 -0.01302 1.89838 A40 1.93614 0.00127 0.00000 0.01250 0.01240 1.94854 A41 1.92925 0.00113 0.00000 0.00996 0.00988 1.93914 A42 1.85896 -0.00024 0.00000 0.00186 0.00172 1.86068 A43 1.91077 -0.00022 0.00000 -0.00813 -0.00787 1.90289 A44 1.91065 -0.00021 0.00000 -0.00805 -0.00779 1.90286 A45 1.87049 0.00353 0.00000 0.01818 0.01793 1.88841 A46 1.87337 0.00159 0.00000 0.02228 0.02158 1.89495 A47 1.91199 0.00108 0.00000 0.00974 0.00958 1.92157 A48 1.87350 0.00158 0.00000 0.02217 0.02147 1.89497 A49 1.91190 0.00110 0.00000 0.00986 0.00971 1.92161 A50 2.01685 -0.00806 0.00000 -0.07572 -0.07565 1.94120 D1 -1.03105 0.00086 0.00000 0.00289 0.00266 -1.02839 D2 3.13991 0.00111 0.00000 0.01264 0.01252 -3.13075 D3 1.00419 0.00084 0.00000 0.00774 0.00782 1.01202 D4 2.12587 0.00019 0.00000 -0.00157 -0.00179 2.12408 D5 0.01365 0.00044 0.00000 0.00817 0.00807 0.02172 D6 -2.12207 0.00017 0.00000 0.00328 0.00338 -2.11869 D7 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D8 -3.12513 -0.00083 0.00000 -0.00540 -0.00519 -3.13033 D9 3.12496 0.00083 0.00000 0.00551 0.00530 3.13026 D10 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00007 D11 -1.25010 0.00278 0.00000 0.07012 0.06962 -1.18047 D12 0.97685 -0.00051 0.00000 -0.00059 -0.00045 0.97640 D13 3.00693 -0.00026 0.00000 0.01803 0.01825 3.02518 D14 0.89203 0.00200 0.00000 0.05851 0.05794 0.94998 D15 3.11898 -0.00129 0.00000 -0.01221 -0.01213 3.10685 D16 -1.13413 -0.00104 0.00000 0.00642 0.00657 -1.12756 D17 3.02125 0.00103 0.00000 0.05093 0.05038 3.07162 D18 -1.03500 -0.00225 0.00000 -0.01978 -0.01969 -1.05469 D19 0.99509 -0.00201 0.00000 -0.00115 -0.00100 0.99409 D20 -0.95561 -0.00012 0.00000 -0.00528 -0.00542 -0.96102 D21 -3.08505 -0.00085 0.00000 -0.01362 -0.01366 -3.09870 D22 1.16802 -0.00018 0.00000 -0.00805 -0.00805 1.15997 D23 1.03826 0.00121 0.00000 0.01547 0.01539 1.05365 D24 -1.09118 0.00048 0.00000 0.00713 0.00715 -1.08403 D25 -3.12129 0.00115 0.00000 0.01270 0.01275 -3.10854 D26 -3.11782 0.00019 0.00000 -0.00012 -0.00027 -3.11809 D27 1.03592 -0.00054 0.00000 -0.00846 -0.00851 1.02741 D28 -0.99419 0.00014 0.00000 -0.00289 -0.00291 -0.99710 D29 1.03099 -0.00087 0.00000 -0.00291 -0.00267 1.02831 D30 -2.12583 -0.00020 0.00000 0.00153 0.00175 -2.12409 D31 -3.13976 -0.00112 0.00000 -0.01276 -0.01265 3.13078 D32 -0.01339 -0.00045 0.00000 -0.00833 -0.00823 -0.02162 D33 -1.00403 -0.00084 0.00000 -0.00781 -0.00790 -1.01193 D34 2.12234 -0.00017 0.00000 -0.00338 -0.00348 2.11885 D35 -0.97619 0.00050 0.00000 0.00029 0.00014 -0.97605 D36 1.25105 -0.00279 0.00000 -0.07061 -0.07012 1.18094 D37 -3.00612 0.00025 0.00000 -0.01841 -0.01862 -3.02475 D38 -3.11826 0.00129 0.00000 0.01187 0.01180 -3.10647 D39 -0.89102 -0.00201 0.00000 -0.05902 -0.05846 -0.94949 D40 1.13498 0.00103 0.00000 -0.00682 -0.00697 1.12802 D41 1.03580 0.00225 0.00000 0.01941 0.01932 1.05513 D42 -3.02014 -0.00105 0.00000 -0.05149 -0.05094 -3.07108 D43 -0.99413 0.00199 0.00000 0.00072 0.00056 -0.99358 D44 3.08431 0.00084 0.00000 0.01366 0.01369 3.09800 D45 -1.16898 0.00018 0.00000 0.00828 0.00828 -1.16070 D46 0.95494 0.00012 0.00000 0.00546 0.00560 0.96054 D47 1.09030 -0.00049 0.00000 -0.00701 -0.00703 1.08327 D48 3.12020 -0.00115 0.00000 -0.01239 -0.01244 3.10776 D49 -1.03906 -0.00120 0.00000 -0.01521 -0.01512 -1.05419 D50 -1.03681 0.00053 0.00000 0.00861 0.00866 -1.02815 D51 0.99309 -0.00013 0.00000 0.00323 0.00325 0.99634 D52 3.11701 -0.00018 0.00000 0.00041 0.00056 3.11757 D53 -0.00042 0.00000 0.00000 0.00020 0.00020 -0.00022 D54 -2.20481 0.00443 0.00000 0.07601 0.07568 -2.12913 D55 2.10081 0.00320 0.00000 0.04044 0.04028 2.14109 D56 2.20385 -0.00443 0.00000 -0.07560 -0.07528 2.12857 D57 -0.00053 0.00000 0.00000 0.00020 0.00020 -0.00034 D58 -1.97810 -0.00123 0.00000 -0.03536 -0.03520 -2.01330 D59 -2.10166 -0.00319 0.00000 -0.04012 -0.03996 -2.14162 D60 1.97714 0.00123 0.00000 0.03568 0.03551 2.01265 D61 -0.00042 0.00000 0.00000 0.00012 0.00012 -0.00031 D62 -1.88015 -0.00144 0.00000 -0.01807 -0.01813 -1.89828 D63 2.29547 -0.00106 0.00000 -0.01844 -0.01926 2.27621 D64 0.19683 -0.00028 0.00000 -0.00340 -0.00327 0.19356 D65 1.88071 0.00144 0.00000 0.01792 0.01798 1.89870 D66 -0.19613 0.00028 0.00000 0.00321 0.00308 -0.19305 D67 -2.29499 0.00108 0.00000 0.01842 0.01924 -2.27575 D68 0.00041 0.00000 0.00000 -0.00010 -0.00010 0.00031 D69 2.11256 0.00002 0.00000 0.00018 0.00010 2.11267 D70 -2.11254 0.00124 0.00000 0.01661 0.01664 -2.09590 D71 -2.11137 -0.00002 0.00000 -0.00042 -0.00034 -2.11171 D72 0.00078 0.00000 0.00000 -0.00013 -0.00013 0.00065 D73 2.05886 0.00121 0.00000 0.01630 0.01641 2.07527 D74 2.11391 -0.00125 0.00000 -0.01701 -0.01704 2.09686 D75 -2.05712 -0.00122 0.00000 -0.01672 -0.01683 -2.07396 D76 0.00095 -0.00001 0.00000 -0.00029 -0.00029 0.00066 D77 0.32278 0.00047 0.00000 -0.00137 -0.00119 0.32160 D78 2.33068 0.00480 0.00000 0.04398 0.04442 2.37510 D79 -1.75012 -0.00346 0.00000 -0.02893 -0.02905 -1.77917 D80 -0.32306 -0.00048 0.00000 0.00143 0.00125 -0.32181 D81 -2.33086 -0.00481 0.00000 -0.04400 -0.04444 -2.37530 D82 1.74991 0.00344 0.00000 0.02890 0.02903 1.77893 Item Value Threshold Converged? Maximum Force 0.013094 0.000450 NO RMS Force 0.003042 0.000300 NO Maximum Displacement 0.131777 0.001800 NO RMS Displacement 0.023746 0.001200 NO Predicted change in Energy=-4.222197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021876 -0.668739 -0.665398 2 6 0 -0.793649 -1.291943 -0.025093 3 6 0 -0.793924 1.291908 -0.026275 4 6 0 -2.021985 0.667818 -0.665987 5 1 0 -2.818816 -1.287765 -1.069030 6 1 0 -2.819037 1.286298 -1.070244 7 6 0 0.431727 -0.775022 -0.821252 8 1 0 0.413451 -1.190224 -1.832679 9 6 0 0.431691 0.774523 -0.821817 10 1 0 0.413736 1.189054 -1.833527 11 1 0 -0.820161 2.384843 -0.052713 12 1 0 -0.819493 -2.384911 -0.050486 13 6 0 -0.697599 0.777357 1.434020 14 1 0 0.207695 1.181460 1.899752 15 1 0 -1.545347 1.171994 2.003515 16 6 0 -0.697702 -0.776005 1.434741 17 1 0 0.207216 -1.179835 1.901427 18 1 0 -1.545913 -1.169914 2.004063 19 8 0 1.695933 1.151129 -0.250646 20 8 0 1.696144 -1.151165 -0.250205 21 6 0 2.311889 0.000142 0.310955 22 1 0 3.369166 0.000195 0.032631 23 1 0 2.188165 0.000365 1.401185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518854 0.000000 3 C 2.400101 2.583852 0.000000 4 C 1.336557 2.400046 1.518834 0.000000 5 H 1.086842 2.278403 3.441255 2.149810 0.000000 6 H 2.149776 3.441201 2.278374 1.086845 2.574063 7 C 2.460845 1.550040 2.531089 2.850719 3.300049 8 H 2.750511 2.175961 3.298762 3.277932 3.322683 9 C 2.850871 2.531109 1.550067 2.460934 3.857452 10 H 3.278433 3.299024 2.176047 2.750922 4.143486 11 H 3.338243 3.676986 1.093570 2.183727 4.302972 12 H 2.183824 1.093568 3.676988 3.338260 2.497689 13 C 2.872710 2.533819 1.551291 2.485162 3.876796 14 H 3.869653 3.290204 2.173711 3.437778 4.906170 15 H 3.276961 3.278915 2.167732 2.758192 4.136746 16 C 2.485060 1.551294 2.533790 2.872527 3.321128 17 H 3.437827 2.173885 3.290566 3.869725 4.241713 18 H 2.757487 2.167548 3.278464 3.276136 3.328373 19 O 4.160053 3.495353 2.503906 3.772136 5.196240 20 O 3.772107 2.503910 3.495596 4.160055 4.590642 21 C 4.492459 3.380352 3.380600 4.492513 5.466918 22 H 5.477048 4.359126 4.359278 5.477070 6.415887 23 H 4.737395 3.549020 3.549447 4.737516 5.729842 6 7 8 9 10 6 H 0.000000 7 C 3.857267 0.000000 8 H 4.142879 1.093486 0.000000 9 C 3.300131 1.549545 2.209616 0.000000 10 H 3.323083 2.209665 2.379278 1.093488 0.000000 11 H 2.497534 3.484627 4.179854 2.179860 2.474614 12 H 4.303006 2.179764 2.474598 3.484599 4.180109 13 C 3.321274 2.961673 3.972043 2.522718 3.475835 14 H 4.241812 3.358850 4.426992 2.760926 3.738968 15 H 3.329166 3.959672 4.912570 3.471190 4.308270 16 C 3.876610 2.522918 3.475956 2.961709 3.972194 17 H 4.906204 2.761749 3.739811 3.359458 4.427659 18 H 4.135841 3.471225 4.308144 3.959463 4.912438 19 O 4.590747 2.373577 3.103146 1.437489 2.037395 20 O 5.196205 1.437472 2.037412 2.373574 3.102918 21 C 5.467020 2.327613 3.101000 2.327656 3.100854 22 H 6.415937 3.155729 3.692252 3.155697 3.691950 23 H 5.730065 2.936924 3.876207 2.937049 3.876201 11 12 13 14 15 11 H 0.000000 12 H 4.769755 0.000000 13 C 2.193037 3.495505 0.000000 14 H 2.513313 4.192558 1.095336 0.000000 15 H 2.494989 4.171014 1.094870 1.756135 0.000000 16 C 3.495494 2.193014 1.553362 2.206275 2.199251 17 H 4.192982 2.513225 2.206299 2.361295 2.934791 18 H 4.170532 2.495010 2.199193 2.935128 2.341908 19 O 2.809263 4.344077 2.950729 2.615337 3.948110 20 O 4.344439 2.808994 3.505113 3.504131 4.580784 21 C 3.953326 3.952805 3.304898 2.889190 4.372215 22 H 4.821233 4.820840 4.371092 3.856997 5.423092 23 H 4.104824 4.104009 2.988716 2.359198 3.959119 16 17 18 19 20 16 C 0.000000 17 H 1.095331 0.000000 18 H 1.094876 1.756158 0.000000 19 O 3.504834 3.504438 4.580449 0.000000 20 O 2.951320 2.616725 3.948798 2.302294 0.000000 21 C 3.304987 2.889912 4.372445 1.421115 1.421109 22 H 4.371248 3.857823 5.423439 2.050513 2.050519 23 H 2.988663 2.359507 3.959337 2.072461 2.072485 21 22 23 21 C 0.000000 22 H 1.093297 0.000000 23 H 1.097227 1.807678 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 2.027596 0.668590 -0.668237 2 6 0 0.799296 1.291928 -0.028202 3 6 0 0.799474 -1.291924 -0.029032 4 6 0 2.027655 -0.667966 -0.668645 5 1 0 2.824620 1.287531 -1.071833 6 1 0 2.824745 -1.286532 -1.072696 7 6 0 -0.425979 0.774944 -0.824476 8 1 0 -0.407535 1.190007 -1.835957 9 6 0 -0.426001 -0.774601 -0.824830 10 1 0 -0.407909 -1.189270 -1.836481 11 1 0 0.825674 -2.384863 -0.055318 12 1 0 0.825184 2.384891 -0.053741 13 6 0 0.702947 -0.777170 1.431178 14 1 0 -0.202432 -1.181176 1.896828 15 1 0 1.550595 -1.171761 2.000854 16 6 0 0.703109 0.776192 1.431687 17 1 0 -0.201864 1.180119 1.898181 18 1 0 1.551248 1.170146 2.001083 19 8 0 -1.690344 -1.151082 -0.253799 20 8 0 -1.690469 1.151212 -0.253672 21 6 0 -2.306341 0.000004 0.307553 22 1 0 -3.363576 -0.000047 0.029069 23 1 0 -2.182782 -0.000075 1.397801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131480 1.1750605 1.0761695 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8708664366 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo\exo-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000072 0.000016 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584500598 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.002372788 -0.003928852 0.000540245 2 6 -0.000895578 -0.000365770 -0.001064741 3 6 -0.000892540 0.000365772 -0.001058764 4 6 0.002352740 0.003925758 0.000520517 5 1 -0.000601642 0.000896426 -0.000165616 6 1 -0.000600467 -0.000894519 -0.000160160 7 6 0.004580415 -0.002745864 0.001397514 8 1 -0.000654698 0.000466089 -0.000630416 9 6 0.004576421 0.002754707 0.001399204 10 1 -0.000663338 -0.000472818 -0.000632085 11 1 0.000162031 0.000325480 0.000216145 12 1 0.000149342 -0.000326509 0.000213655 13 6 -0.000458321 0.000860187 0.001484360 14 1 0.000172833 -0.000446275 -0.000580171 15 1 -0.000103624 -0.000528563 0.000113312 16 6 -0.000482721 -0.000854376 0.001483284 17 1 0.000181382 0.000443414 -0.000587790 18 1 -0.000091993 0.000526296 0.000124689 19 8 -0.002361769 -0.005044251 0.000440298 20 8 -0.002357559 0.005047137 0.000443906 21 6 -0.008424763 -0.000000688 -0.007990847 22 1 0.002144541 -0.000002084 0.001971537 23 1 0.001896521 -0.000000696 0.002521922 ------------------------------------------------------------------- Cartesian Forces: Max 0.008424763 RMS 0.002207622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005072942 RMS 0.000930907 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6672D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01135 0.01261 0.01605 Eigenvalues --- 0.01844 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05459 0.06579 0.06942 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08425 0.08832 0.09158 0.10043 0.10239 Eigenvalues --- 0.11749 0.12066 0.12162 0.15540 0.15994 Eigenvalues --- 0.16328 0.19020 0.20793 0.23698 0.24196 Eigenvalues --- 0.25244 0.25778 0.27150 0.27764 0.27782 Eigenvalues --- 0.29938 0.32063 0.32904 0.32919 0.32933 Eigenvalues --- 0.33109 0.33163 0.33244 0.33283 0.33751 Eigenvalues --- 0.34383 0.35003 0.36136 0.36215 0.36268 Eigenvalues --- 0.39354 0.39451 0.51671 RFO step: Lambda=-5.91107194D-04 EMin= 3.65450111D-03 Quartic linear search produced a step of 0.10789. Iteration 1 RMS(Cart)= 0.00879654 RMS(Int)= 0.00008947 Iteration 2 RMS(Cart)= 0.00007318 RMS(Int)= 0.00004061 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87022 -0.00173 0.00019 -0.00635 -0.00617 2.86405 R2 2.52573 0.00267 -0.00111 0.00548 0.00437 2.53009 R3 2.05383 -0.00001 0.00177 -0.00056 0.00121 2.05504 R4 2.92915 -0.00009 -0.00074 0.00012 -0.00060 2.92855 R5 2.06654 0.00032 -0.00277 0.00192 -0.00085 2.06570 R6 2.93152 0.00116 0.00013 0.00437 0.00448 2.93601 R7 2.87018 -0.00172 0.00019 -0.00635 -0.00616 2.86402 R8 2.92920 -0.00010 -0.00074 0.00011 -0.00061 2.92859 R9 2.06655 0.00032 -0.00277 0.00192 -0.00085 2.06569 R10 2.93152 0.00116 0.00013 0.00438 0.00449 2.93601 R11 2.05384 -0.00001 0.00176 -0.00057 0.00120 2.05504 R12 2.06639 0.00042 -0.00273 0.00224 -0.00049 2.06590 R13 2.92822 0.00056 -0.00166 0.00638 0.00472 2.93293 R14 2.71643 -0.00507 -0.00127 -0.01347 -0.01476 2.70167 R15 2.06639 0.00042 -0.00273 0.00224 -0.00049 2.06590 R16 2.71646 -0.00507 -0.00127 -0.01349 -0.01477 2.70169 R17 2.06989 -0.00027 -0.00194 -0.00030 -0.00224 2.06765 R18 2.06900 -0.00005 -0.00177 0.00037 -0.00140 2.06760 R19 2.93543 0.00056 0.00188 0.00091 0.00275 2.93818 R20 2.06988 -0.00026 -0.00190 -0.00029 -0.00220 2.06768 R21 2.06902 -0.00005 -0.00181 0.00038 -0.00143 2.06759 R22 2.68552 -0.00403 -0.00357 -0.01162 -0.01515 2.67037 R23 2.68551 -0.00403 -0.00357 -0.01163 -0.01516 2.67035 R24 2.06603 0.00157 -0.00125 0.00554 0.00429 2.07032 R25 2.07346 0.00229 -0.00036 0.00761 0.00725 2.08071 A1 1.99387 0.00014 -0.00063 0.00303 0.00239 1.99626 A2 2.11276 0.00104 0.00358 0.00503 0.00861 2.12137 A3 2.17650 -0.00118 -0.00295 -0.00812 -0.01107 2.16543 A4 1.86075 -0.00065 0.00164 -0.00659 -0.00496 1.85579 A5 1.96188 0.00034 -0.00136 0.00457 0.00322 1.96509 A6 1.88627 0.00004 0.00138 -0.00066 0.00072 1.88699 A7 1.91778 0.00023 -0.00110 0.00238 0.00129 1.91906 A8 1.90027 0.00008 -0.00081 0.00006 -0.00075 1.89952 A9 1.93448 -0.00007 0.00033 -0.00012 0.00019 1.93466 A10 1.86084 -0.00065 0.00163 -0.00665 -0.00502 1.85582 A11 1.96176 0.00034 -0.00134 0.00465 0.00331 1.96507 A12 1.88640 0.00004 0.00138 -0.00073 0.00064 1.88705 A13 1.91787 0.00023 -0.00111 0.00232 0.00121 1.91909 A14 1.90003 0.00008 -0.00080 0.00019 -0.00061 1.89942 A15 1.93451 -0.00007 0.00033 -0.00014 0.00016 1.93467 A16 1.99396 0.00013 -0.00064 0.00295 0.00231 1.99627 A17 2.17643 -0.00118 -0.00293 -0.00806 -0.01100 2.16543 A18 2.11274 0.00104 0.00358 0.00505 0.00862 2.12135 A19 1.91267 0.00002 -0.00414 0.00252 -0.00179 1.91088 A20 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91227 A21 1.98675 -0.00026 0.00385 -0.00707 -0.00322 1.98353 A22 1.95991 -0.00019 -0.00339 -0.00296 -0.00646 1.95345 A23 1.85750 0.00068 0.00462 0.00803 0.01274 1.87023 A24 1.83572 -0.00053 -0.00007 -0.00253 -0.00264 1.83308 A25 1.91093 0.00027 -0.00038 0.00173 0.00134 1.91227 A26 1.91275 0.00002 -0.00413 0.00249 -0.00181 1.91095 A27 1.98670 -0.00026 0.00384 -0.00708 -0.00325 1.98345 A28 1.95998 -0.00020 -0.00342 -0.00302 -0.00655 1.95343 A29 1.83571 -0.00053 -0.00006 -0.00253 -0.00263 1.83308 A30 1.85745 0.00068 0.00464 0.00809 0.01281 1.87026 A31 1.90626 -0.00026 -0.00006 -0.00453 -0.00460 1.90166 A32 1.89864 0.00036 -0.00143 0.00603 0.00461 1.90325 A33 1.90935 0.00011 -0.00113 0.00220 0.00107 1.91042 A34 1.86065 0.00028 0.00021 0.00477 0.00497 1.86562 A35 1.94850 -0.00018 0.00132 -0.00532 -0.00402 1.94448 A36 1.93922 -0.00030 0.00107 -0.00291 -0.00186 1.93737 A37 1.90938 0.00011 -0.00113 0.00218 0.00104 1.91043 A38 1.90649 -0.00026 -0.00007 -0.00466 -0.00473 1.90176 A39 1.89838 0.00036 -0.00140 0.00617 0.00478 1.90316 A40 1.94854 -0.00018 0.00134 -0.00537 -0.00406 1.94449 A41 1.93914 -0.00030 0.00107 -0.00283 -0.00178 1.93736 A42 1.86068 0.00028 0.00019 0.00475 0.00493 1.86561 A43 1.90289 -0.00002 -0.00085 -0.00113 -0.00195 1.90095 A44 1.90286 -0.00002 -0.00084 -0.00112 -0.00192 1.90094 A45 1.88841 0.00106 0.00193 0.00312 0.00498 1.89340 A46 1.89495 0.00031 0.00233 0.00487 0.00706 1.90201 A47 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A48 1.89497 0.00031 0.00232 0.00483 0.00700 1.90197 A49 1.92161 0.00034 0.00105 0.00506 0.00605 1.92766 A50 1.94120 -0.00227 -0.00816 -0.02231 -0.03045 1.91076 D1 -1.02839 -0.00004 0.00029 -0.00063 -0.00038 -1.02877 D2 -3.13075 -0.00010 0.00135 -0.00194 -0.00060 -3.13135 D3 1.01202 -0.00027 0.00084 -0.00430 -0.00345 1.00857 D4 2.12408 0.00012 -0.00019 0.00536 0.00516 2.12924 D5 0.02172 0.00006 0.00087 0.00405 0.00493 0.02666 D6 -2.11869 -0.00011 0.00036 0.00169 0.00208 -2.11661 D7 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 D8 -3.13033 0.00015 -0.00056 0.00621 0.00562 -3.12470 D9 3.13026 -0.00015 0.00057 -0.00617 -0.00557 3.12469 D10 -0.00007 0.00000 0.00001 0.00006 0.00007 0.00000 D11 -1.18047 0.00014 0.00751 0.00030 0.00776 -1.17271 D12 0.97640 0.00008 -0.00005 -0.00061 -0.00063 0.97577 D13 3.02518 -0.00057 0.00197 -0.00707 -0.00509 3.02009 D14 0.94998 0.00028 0.00625 0.00317 0.00935 0.95933 D15 3.10685 0.00023 -0.00131 0.00226 0.00096 3.10781 D16 -1.12756 -0.00042 0.00071 -0.00421 -0.00350 -1.13106 D17 3.07162 0.00040 0.00544 0.00454 0.00991 3.08153 D18 -1.05469 0.00034 -0.00212 0.00363 0.00152 -1.05317 D19 0.99409 -0.00031 -0.00011 -0.00284 -0.00295 0.99114 D20 -0.96102 0.00027 -0.00058 0.00482 0.00422 -0.95680 D21 -3.09870 0.00058 -0.00147 0.01305 0.01158 -3.08713 D22 1.15997 0.00019 -0.00087 0.00652 0.00566 1.16563 D23 1.05365 -0.00043 0.00166 -0.00328 -0.00163 1.05202 D24 -1.08403 -0.00012 0.00077 0.00495 0.00572 -1.07831 D25 -3.10854 -0.00051 0.00138 -0.00158 -0.00019 -3.10874 D26 -3.11809 -0.00014 -0.00003 -0.00037 -0.00041 -3.11850 D27 1.02741 0.00018 -0.00092 0.00787 0.00694 1.03436 D28 -0.99710 -0.00022 -0.00031 0.00134 0.00103 -0.99607 D29 1.02831 0.00004 -0.00029 0.00069 0.00044 1.02876 D30 -2.12409 -0.00012 0.00019 -0.00538 -0.00518 -2.12927 D31 3.13078 0.00010 -0.00136 0.00194 0.00059 3.13137 D32 -0.02162 -0.00006 -0.00089 -0.00414 -0.00503 -0.02666 D33 -1.01193 0.00027 -0.00085 0.00428 0.00342 -1.00851 D34 2.11885 0.00010 -0.00038 -0.00180 -0.00221 2.11665 D35 -0.97605 -0.00009 0.00002 0.00041 0.00040 -0.97565 D36 1.18094 -0.00014 -0.00756 -0.00057 -0.00808 1.17285 D37 -3.02475 0.00057 -0.00201 0.00685 0.00483 -3.01992 D38 -3.10647 -0.00023 0.00127 -0.00248 -0.00123 -3.10769 D39 -0.94949 -0.00029 -0.00631 -0.00346 -0.00971 -0.95919 D40 1.12802 0.00042 -0.00075 0.00396 0.00321 1.13122 D41 1.05513 -0.00034 0.00208 -0.00387 -0.00180 1.05333 D42 -3.07108 -0.00040 -0.00550 -0.00485 -0.01028 -3.08136 D43 -0.99358 0.00031 0.00006 0.00257 0.00263 -0.99094 D44 3.09800 -0.00058 0.00148 -0.01258 -0.01110 3.08690 D45 -1.16070 -0.00019 0.00089 -0.00604 -0.00515 -1.16585 D46 0.96054 -0.00027 0.00060 -0.00450 -0.00389 0.95665 D47 1.08327 0.00012 -0.00076 -0.00445 -0.00521 1.07807 D48 3.10776 0.00051 -0.00134 0.00209 0.00074 3.10850 D49 -1.05419 0.00043 -0.00163 0.00363 0.00200 -1.05218 D50 -1.02815 -0.00017 0.00093 -0.00736 -0.00642 -1.03457 D51 0.99634 0.00022 0.00035 -0.00082 -0.00047 0.99587 D52 3.11757 0.00014 0.00006 0.00072 0.00079 3.11837 D53 -0.00022 0.00000 0.00002 0.00011 0.00013 -0.00009 D54 -2.12913 -0.00008 0.00816 -0.00225 0.00588 -2.12325 D55 2.14109 -0.00048 0.00435 -0.00890 -0.00457 2.13653 D56 2.12857 0.00008 -0.00812 0.00252 -0.00556 2.12302 D57 -0.00034 0.00000 0.00002 0.00016 0.00019 -0.00015 D58 -2.01330 -0.00040 -0.00380 -0.00648 -0.01026 -2.02356 D59 -2.14162 0.00048 -0.00431 0.00913 0.00484 -2.13678 D60 2.01265 0.00041 0.00383 0.00677 0.01058 2.02323 D61 -0.00031 0.00000 0.00001 0.00012 0.00013 -0.00017 D62 -1.89828 0.00015 -0.00196 0.00990 0.00791 -1.89037 D63 2.27621 -0.00018 -0.00208 0.00550 0.00330 2.27951 D64 0.19356 -0.00002 -0.00035 0.00630 0.00595 0.19951 D65 1.89870 -0.00015 0.00194 -0.01006 -0.00809 1.89061 D66 -0.19305 0.00002 0.00033 -0.00650 -0.00617 -0.19922 D67 -2.27575 0.00018 0.00208 -0.00566 -0.00347 -2.27922 D68 0.00031 0.00000 -0.00001 -0.00019 -0.00020 0.00010 D69 2.11267 -0.00037 0.00001 -0.00807 -0.00806 2.10461 D70 -2.09590 -0.00033 0.00180 -0.00750 -0.00570 -2.10160 D71 -2.11171 0.00036 -0.00004 0.00748 0.00744 -2.10427 D72 0.00065 0.00000 -0.00001 -0.00040 -0.00041 0.00024 D73 2.07527 0.00003 0.00177 0.00017 0.00195 2.07722 D74 2.09686 0.00033 -0.00184 0.00690 0.00505 2.10191 D75 -2.07396 -0.00004 -0.00182 -0.00098 -0.00280 -2.07676 D76 0.00066 0.00000 -0.00003 -0.00041 -0.00044 0.00022 D77 0.32160 0.00025 -0.00013 0.01189 0.01181 0.33340 D78 2.37510 0.00137 0.00479 0.02201 0.02690 2.40200 D79 -1.77917 -0.00102 -0.00313 0.00077 -0.00240 -1.78157 D80 -0.32181 -0.00025 0.00014 -0.01181 -0.01172 -0.33352 D81 -2.37530 -0.00137 -0.00479 -0.02196 -0.02684 -2.40214 D82 1.77893 0.00102 0.00313 -0.00068 0.00250 1.78143 Item Value Threshold Converged? Maximum Force 0.005073 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.058561 0.001800 NO RMS Displacement 0.008811 0.001200 NO Predicted change in Energy=-3.417972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014005 -0.669811 -0.666399 2 6 0 -0.790724 -1.295005 -0.026296 3 6 0 -0.790901 1.294975 -0.027446 4 6 0 -2.014081 0.669055 -0.666999 5 1 0 -2.819130 -1.279250 -1.070099 6 1 0 -2.819273 1.278039 -1.071243 7 6 0 0.431999 -0.776319 -0.824761 8 1 0 0.405585 -1.184924 -1.838413 9 6 0 0.431945 0.775721 -0.825395 10 1 0 0.405655 1.183479 -1.839392 11 1 0 -0.816380 2.387500 -0.052874 12 1 0 -0.816036 -2.387558 -0.050742 13 6 0 -0.692000 0.778052 1.434365 14 1 0 0.218018 1.177685 1.891893 15 1 0 -1.535852 1.170455 2.009737 16 6 0 -0.691982 -0.776767 1.435059 17 1 0 0.217946 -1.175980 1.893166 18 1 0 -1.535948 -1.168658 2.010596 19 8 0 1.688906 1.146694 -0.254086 20 8 0 1.689076 -1.146731 -0.253372 21 6 0 2.291513 0.000196 0.310941 22 1 0 3.358798 0.000171 0.063621 23 1 0 2.168178 0.000546 1.405077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515590 0.000000 3 C 2.400964 2.589980 0.000000 4 C 1.338867 2.400965 1.515576 0.000000 5 H 1.087481 2.281272 3.439108 2.146272 0.000000 6 H 2.146271 3.439110 2.281247 1.087478 2.557289 7 C 2.453438 1.549720 2.534059 2.845576 3.298934 8 H 2.737402 2.174176 3.295615 3.265614 3.316322 9 C 2.845613 2.534045 1.549742 2.453469 3.853864 10 H 3.265785 3.295682 2.174242 2.737564 4.129901 11 H 3.340340 3.682690 1.093118 2.182817 4.300093 12 H 2.182846 1.093119 3.682692 3.340354 2.505957 13 C 2.873537 2.537882 1.553668 2.485057 3.876791 14 H 3.865233 3.288040 2.171530 3.433497 4.902468 15 H 3.282821 3.283160 2.172688 2.764963 4.139232 16 C 2.485017 1.553667 2.537877 2.873499 3.324614 17 H 3.433538 2.171617 3.288183 3.865300 4.244459 18 H 2.764723 2.172614 3.283017 3.282578 3.339082 19 O 4.145026 3.487455 2.494554 3.756428 5.183962 20 O 3.756441 2.494585 3.487586 4.145061 4.583505 21 C 4.465601 3.360277 3.360393 4.465633 5.446368 22 H 5.463407 4.347884 4.347967 5.463427 6.410072 23 H 4.714981 3.533042 3.533245 4.715049 5.712933 6 7 8 9 10 6 H 0.000000 7 C 3.853818 0.000000 8 H 4.129703 1.093227 0.000000 9 C 3.298967 1.552040 2.207041 0.000000 10 H 3.316497 2.207029 2.368403 1.093228 0.000000 11 H 2.505904 3.487694 4.176549 2.180123 2.476830 12 H 4.300114 2.180088 2.476783 3.487675 4.176613 13 C 3.324658 2.963629 3.971026 2.523841 3.476594 14 H 4.244453 3.353227 4.419534 2.755176 3.736005 15 H 3.339339 3.961911 4.911745 3.473617 4.311080 16 C 3.876744 2.523910 3.476617 2.963627 3.971071 17 H 4.902513 2.755481 3.736304 3.353433 4.419760 18 H 4.138960 3.473614 4.310996 3.961825 4.911698 19 O 4.583522 2.367164 3.097329 1.429673 2.039922 20 O 5.183978 1.429661 2.039892 2.367152 3.097177 21 C 5.446416 2.313134 3.095312 2.313156 3.095247 22 H 6.410103 3.155679 3.707242 3.155676 3.707119 23 H 5.713039 2.930872 3.877151 2.930939 3.877164 11 12 13 14 15 11 H 0.000000 12 H 4.775058 0.000000 13 C 2.194920 3.498859 0.000000 14 H 2.513116 4.189756 1.094153 0.000000 15 H 2.500640 4.174106 1.094129 1.757839 0.000000 16 C 3.498858 2.194913 1.554819 2.203787 2.198645 17 H 4.189904 2.513129 2.203802 2.353666 2.931749 18 H 4.173960 2.500621 2.198629 2.931861 2.339113 19 O 2.802953 4.336705 2.942019 2.601864 3.940117 20 O 4.336853 2.802908 3.496108 3.488421 4.570686 21 C 3.935808 3.935612 3.281538 2.860991 4.347889 22 H 4.810928 4.810776 4.346609 3.820160 5.395788 23 H 4.090325 4.089985 2.964117 2.329328 3.931175 16 17 18 19 20 16 C 0.000000 17 H 1.094168 0.000000 18 H 1.094120 1.757835 0.000000 19 O 3.495932 3.488443 4.570483 0.000000 20 O 2.942297 2.602442 3.940407 2.293425 0.000000 21 C 3.281548 2.861208 4.347931 1.413099 1.413089 22 H 4.346642 3.820409 5.395869 2.050364 2.050327 23 H 2.964056 2.329345 3.931187 2.072722 2.072737 21 22 23 21 C 0.000000 22 H 1.095566 0.000000 23 H 1.101066 1.793623 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 2.020011 0.669586 -0.666021 2 6 0 0.795986 1.294998 -0.027558 3 6 0 0.796097 -1.294982 -0.027950 4 6 0 2.020053 -0.669281 -0.666229 5 1 0 2.825632 1.278885 -1.068940 6 1 0 2.825710 -1.278405 -1.069336 7 6 0 -0.425799 0.776110 -0.827325 8 1 0 -0.398168 1.184418 -1.841065 9 6 0 -0.425785 -0.775930 -0.827506 10 1 0 -0.398299 -1.183985 -1.841352 11 1 0 0.821578 -2.387515 -0.053028 12 1 0 0.821356 2.387543 -0.052292 13 6 0 0.695469 -0.777630 1.433591 14 1 0 -0.215104 -1.177104 1.890153 15 1 0 1.538625 -1.169885 2.010082 16 6 0 0.695491 0.777190 1.433831 17 1 0 -0.214971 1.176561 1.890737 18 1 0 1.538781 1.169227 2.010258 19 8 0 -1.683435 -1.146703 -0.257585 20 8 0 -1.683546 1.146721 -0.257542 21 6 0 -2.286685 -0.000025 0.306389 22 1 0 -3.353674 -0.000044 0.057798 23 1 0 -2.164652 -0.000058 1.400671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115439 1.1829930 1.0837190 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 677.1176586027 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo\exo-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 0.000692 -0.000003 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584850831 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016872 -0.001078322 0.000236196 2 6 -0.001126451 0.000592567 -0.000410635 3 6 -0.001119131 -0.000596228 -0.000414237 4 6 -0.000020955 0.001075240 0.000235939 5 1 0.000184590 0.000438420 0.000042487 6 1 0.000182539 -0.000438402 0.000042415 7 6 0.000813492 -0.001256591 0.000967914 8 1 0.000130997 -0.000281298 -0.000622231 9 6 0.000812032 0.001260676 0.000974022 10 1 0.000128874 0.000283926 -0.000620812 11 1 0.000153377 0.000600518 0.000172275 12 1 0.000150039 -0.000599642 0.000172002 13 6 -0.000135511 -0.000263249 -0.000115727 14 1 0.000335390 0.000113581 0.000197223 15 1 -0.000315732 -0.000006812 0.000054929 16 6 -0.000129952 0.000263511 -0.000114590 17 1 0.000331040 -0.000111323 0.000188511 18 1 -0.000318275 0.000005528 0.000062277 19 8 -0.000548119 -0.001251263 -0.000651067 20 8 -0.000549694 0.001247201 -0.000644235 21 6 0.000263095 0.000000201 -0.000580361 22 1 0.000831507 0.000001964 0.000007847 23 1 -0.000036280 -0.000000203 0.000819857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260676 RMS 0.000560606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830723 RMS 0.000280061 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.50D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 8.4853D-01 2.5426D-01 Trust test= 1.02D+00 RLast= 8.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01126 0.01278 0.01608 Eigenvalues --- 0.01830 0.01969 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04971 Eigenvalues --- 0.05200 0.05205 0.05542 0.06555 0.06885 Eigenvalues --- 0.07449 0.07644 0.07760 0.07799 0.08197 Eigenvalues --- 0.08447 0.08772 0.08869 0.10194 0.10268 Eigenvalues --- 0.11830 0.12031 0.12237 0.14954 0.15985 Eigenvalues --- 0.16310 0.19024 0.20778 0.23675 0.24190 Eigenvalues --- 0.25480 0.25788 0.27268 0.27768 0.27794 Eigenvalues --- 0.30053 0.32626 0.32904 0.32933 0.32936 Eigenvalues --- 0.33111 0.33163 0.33249 0.33283 0.33746 Eigenvalues --- 0.34294 0.35730 0.36100 0.36216 0.36763 Eigenvalues --- 0.38188 0.39335 0.51240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60543749D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03190 -0.03190 Iteration 1 RMS(Cart)= 0.00475829 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86405 -0.00030 -0.00020 -0.00111 -0.00131 2.86274 R2 2.53009 0.00053 0.00014 0.00126 0.00140 2.53149 R3 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R4 2.92855 0.00082 -0.00002 0.00296 0.00294 2.93149 R5 2.06570 0.00059 -0.00003 0.00158 0.00155 2.06725 R6 2.93601 0.00016 0.00014 0.00070 0.00084 2.93685 R7 2.86402 -0.00029 -0.00020 -0.00109 -0.00129 2.86274 R8 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93150 R9 2.06569 0.00059 -0.00003 0.00158 0.00156 2.06725 R10 2.93601 0.00016 0.00014 0.00070 0.00084 2.93685 R11 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R12 2.06590 0.00068 -0.00002 0.00187 0.00185 2.06775 R13 2.93293 0.00082 0.00015 0.00304 0.00319 2.93612 R14 2.70167 -0.00041 -0.00047 -0.00186 -0.00233 2.69934 R15 2.06590 0.00068 -0.00002 0.00187 0.00185 2.06776 R16 2.70169 -0.00042 -0.00047 -0.00187 -0.00234 2.69935 R17 2.06765 0.00040 -0.00007 0.00099 0.00092 2.06857 R18 2.06760 0.00027 -0.00004 0.00062 0.00058 2.06818 R19 2.93818 -0.00005 0.00009 -0.00018 -0.00010 2.93809 R20 2.06768 0.00040 -0.00007 0.00097 0.00090 2.06858 R21 2.06759 0.00028 -0.00005 0.00064 0.00059 2.06818 R22 2.67037 -0.00015 -0.00048 -0.00134 -0.00182 2.66855 R23 2.67035 -0.00015 -0.00048 -0.00133 -0.00182 2.66854 R24 2.07032 0.00081 0.00014 0.00255 0.00268 2.07300 R25 2.08071 0.00082 0.00023 0.00278 0.00301 2.08372 A1 1.99626 0.00005 0.00008 0.00037 0.00045 1.99671 A2 2.12137 0.00024 0.00027 0.00225 0.00252 2.12389 A3 2.16543 -0.00029 -0.00035 -0.00260 -0.00295 2.16248 A4 1.85579 0.00005 -0.00016 0.00015 -0.00001 1.85579 A5 1.96509 0.00014 0.00010 0.00200 0.00210 1.96720 A6 1.88699 -0.00025 0.00002 -0.00160 -0.00158 1.88541 A7 1.91906 -0.00010 0.00004 -0.00033 -0.00029 1.91877 A8 1.89952 0.00021 -0.00002 0.00128 0.00126 1.90078 A9 1.93466 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A10 1.85582 0.00006 -0.00016 0.00014 -0.00002 1.85580 A11 1.96507 0.00014 0.00011 0.00203 0.00213 1.96721 A12 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A13 1.91909 -0.00010 0.00004 -0.00036 -0.00032 1.91877 A14 1.89942 0.00021 -0.00002 0.00134 0.00132 1.90075 A15 1.93467 -0.00004 0.00001 -0.00146 -0.00145 1.93322 A16 1.99627 0.00005 0.00007 0.00036 0.00043 1.99671 A17 2.16543 -0.00030 -0.00035 -0.00260 -0.00295 2.16248 A18 2.12135 0.00024 0.00027 0.00226 0.00253 2.12389 A19 1.91088 -0.00011 -0.00006 -0.00090 -0.00096 1.90993 A20 1.91227 -0.00015 0.00004 -0.00050 -0.00046 1.91181 A21 1.98353 0.00069 -0.00010 0.00570 0.00560 1.98913 A22 1.95345 0.00017 -0.00021 -0.00112 -0.00133 1.95212 A23 1.87023 -0.00019 0.00041 -0.00147 -0.00107 1.86917 A24 1.83308 -0.00040 -0.00008 -0.00171 -0.00180 1.83128 A25 1.91227 -0.00015 0.00004 -0.00050 -0.00045 1.91181 A26 1.91095 -0.00011 -0.00006 -0.00093 -0.00099 1.90995 A27 1.98345 0.00069 -0.00010 0.00573 0.00563 1.98908 A28 1.95343 0.00017 -0.00021 -0.00111 -0.00132 1.95211 A29 1.83308 -0.00040 -0.00008 -0.00170 -0.00179 1.83129 A30 1.87026 -0.00019 0.00041 -0.00148 -0.00107 1.86919 A31 1.90166 0.00003 -0.00015 0.00086 0.00071 1.90237 A32 1.90325 -0.00006 0.00015 -0.00104 -0.00090 1.90235 A33 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A34 1.86562 0.00006 0.00016 0.00102 0.00118 1.86680 A35 1.94448 -0.00007 -0.00013 0.00033 0.00020 1.94468 A36 1.93737 -0.00005 -0.00006 -0.00151 -0.00157 1.93580 A37 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A38 1.90176 0.00002 -0.00015 0.00078 0.00063 1.90239 A39 1.90316 -0.00006 0.00015 -0.00097 -0.00082 1.90234 A40 1.94449 -0.00007 -0.00013 0.00032 0.00019 1.94467 A41 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93580 A42 1.86561 0.00006 0.00016 0.00103 0.00118 1.86679 A43 1.90095 0.00083 -0.00006 0.00364 0.00358 1.90453 A44 1.90094 0.00083 -0.00006 0.00365 0.00359 1.90453 A45 1.89340 -0.00081 0.00016 -0.00299 -0.00284 1.89056 A46 1.90201 0.00032 0.00023 0.00253 0.00275 1.90476 A47 1.92763 0.00015 0.00019 0.00035 0.00054 1.92817 A48 1.90197 0.00033 0.00022 0.00255 0.00277 1.90474 A49 1.92766 0.00015 0.00019 0.00035 0.00054 1.92820 A50 1.91076 -0.00014 -0.00097 -0.00270 -0.00367 1.90708 D1 -1.02877 -0.00011 -0.00001 -0.00030 -0.00032 -1.02909 D2 -3.13135 -0.00010 -0.00002 -0.00117 -0.00119 -3.13254 D3 1.00857 0.00003 -0.00011 0.00048 0.00037 1.00894 D4 2.12924 -0.00008 0.00016 -0.00154 -0.00138 2.12786 D5 0.02666 -0.00007 0.00016 -0.00241 -0.00225 0.02441 D6 -2.11661 0.00006 0.00007 -0.00076 -0.00070 -2.11730 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.12470 0.00003 0.00018 -0.00132 -0.00114 -3.12584 D9 3.12469 -0.00002 -0.00018 0.00134 0.00116 3.12585 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -1.17271 -0.00005 0.00025 0.00205 0.00229 -1.17042 D12 0.97577 -0.00001 -0.00002 -0.00027 -0.00029 0.97548 D13 3.02009 -0.00018 -0.00016 0.00080 0.00064 3.02072 D14 0.95933 0.00010 0.00030 0.00437 0.00467 0.96400 D15 3.10781 0.00013 0.00003 0.00206 0.00209 3.10990 D16 -1.13106 -0.00004 -0.00011 0.00312 0.00301 -1.12804 D17 3.08153 0.00011 0.00032 0.00320 0.00351 3.08505 D18 -1.05317 0.00015 0.00005 0.00089 0.00093 -1.05224 D19 0.99114 -0.00002 -0.00009 0.00195 0.00186 0.99300 D20 -0.95680 -0.00004 0.00013 -0.00033 -0.00020 -0.95700 D21 -3.08713 -0.00003 0.00037 -0.00144 -0.00107 -3.08820 D22 1.16563 -0.00009 0.00018 -0.00256 -0.00238 1.16325 D23 1.05202 0.00000 -0.00005 -0.00033 -0.00039 1.05163 D24 -1.07831 0.00001 0.00018 -0.00144 -0.00126 -1.07957 D25 -3.10874 -0.00005 -0.00001 -0.00256 -0.00257 -3.11131 D26 -3.11850 -0.00002 -0.00001 -0.00082 -0.00083 -3.11933 D27 1.03436 -0.00001 0.00022 -0.00192 -0.00170 1.03265 D28 -0.99607 -0.00007 0.00003 -0.00305 -0.00301 -0.99909 D29 1.02876 0.00011 0.00001 0.00030 0.00032 1.02907 D30 -2.12927 0.00008 -0.00017 0.00155 0.00138 -2.12788 D31 3.13137 0.00010 0.00002 0.00114 0.00116 3.13253 D32 -0.02666 0.00008 -0.00016 0.00239 0.00223 -0.02442 D33 -1.00851 -0.00003 0.00011 -0.00052 -0.00041 -1.00893 D34 2.11665 -0.00006 -0.00007 0.00072 0.00065 2.11730 D35 -0.97565 0.00001 0.00001 0.00021 0.00022 -0.97543 D36 1.17285 0.00005 -0.00026 -0.00212 -0.00237 1.17048 D37 -3.01992 0.00018 0.00015 -0.00089 -0.00074 -3.02065 D38 -3.10769 -0.00013 -0.00004 -0.00213 -0.00217 -3.10986 D39 -0.95919 -0.00010 -0.00031 -0.00445 -0.00476 -0.96395 D40 1.13122 0.00004 0.00010 -0.00323 -0.00312 1.12810 D41 1.05333 -0.00015 -0.00006 -0.00097 -0.00102 1.05230 D42 -3.08136 -0.00011 -0.00033 -0.00329 -0.00362 -3.08498 D43 -0.99094 0.00002 0.00008 -0.00206 -0.00198 -0.99292 D44 3.08690 0.00003 -0.00035 0.00162 0.00126 3.08816 D45 -1.16585 0.00009 -0.00016 0.00274 0.00257 -1.16327 D46 0.95665 0.00004 -0.00012 0.00045 0.00032 0.95697 D47 1.07807 -0.00001 -0.00017 0.00162 0.00145 1.07952 D48 3.10850 0.00005 0.00002 0.00274 0.00277 3.11127 D49 -1.05218 0.00000 0.00006 0.00045 0.00052 -1.05167 D50 -1.03457 0.00001 -0.00020 0.00210 0.00190 -1.03267 D51 0.99587 0.00007 -0.00001 0.00322 0.00321 0.99908 D52 3.11837 0.00002 0.00003 0.00093 0.00096 3.11932 D53 -0.00009 0.00000 0.00000 0.00004 0.00005 -0.00004 D54 -2.12325 0.00013 0.00019 0.00231 0.00249 -2.12076 D55 2.13653 0.00051 -0.00015 0.00560 0.00545 2.14197 D56 2.12302 -0.00013 -0.00018 -0.00219 -0.00236 2.12065 D57 -0.00015 0.00000 0.00001 0.00008 0.00008 -0.00007 D58 -2.02356 0.00038 -0.00033 0.00337 0.00304 -2.02052 D59 -2.13678 -0.00051 0.00015 -0.00547 -0.00531 -2.14210 D60 2.02323 -0.00038 0.00034 -0.00321 -0.00287 2.02037 D61 -0.00017 0.00000 0.00000 0.00008 0.00009 -0.00009 D62 -1.89037 0.00006 0.00025 -0.00259 -0.00234 -1.89270 D63 2.27951 -0.00010 0.00011 -0.00400 -0.00389 2.27562 D64 0.19951 0.00000 0.00019 -0.00114 -0.00096 0.19855 D65 1.89061 -0.00006 -0.00026 0.00248 0.00222 1.89283 D66 -0.19922 0.00000 -0.00020 0.00101 0.00081 -0.19841 D67 -2.27922 0.00010 -0.00011 0.00385 0.00374 -2.27547 D68 0.00010 0.00000 -0.00001 -0.00007 -0.00008 0.00002 D69 2.10461 0.00005 -0.00026 0.00135 0.00109 2.10570 D70 -2.10160 0.00005 -0.00018 0.00186 0.00167 -2.09992 D71 -2.10427 -0.00005 0.00024 -0.00159 -0.00136 -2.10563 D72 0.00024 0.00000 -0.00001 -0.00017 -0.00019 0.00005 D73 2.07722 0.00000 0.00006 0.00034 0.00040 2.07762 D74 2.10191 -0.00005 0.00016 -0.00210 -0.00194 2.09998 D75 -2.07676 0.00000 -0.00009 -0.00068 -0.00077 -2.07753 D76 0.00022 0.00000 -0.00001 -0.00017 -0.00018 0.00003 D77 0.33340 -0.00015 0.00038 -0.00238 -0.00200 0.33140 D78 2.40200 -0.00004 0.00086 0.00041 0.00127 2.40326 D79 -1.78157 0.00009 -0.00008 -0.00111 -0.00119 -1.78276 D80 -0.33352 0.00015 -0.00037 0.00243 0.00206 -0.33147 D81 -2.40214 0.00004 -0.00086 -0.00034 -0.00119 -2.40334 D82 1.78143 -0.00009 0.00008 0.00117 0.00125 1.78268 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.027378 0.001800 NO RMS Displacement 0.004755 0.001200 NO Predicted change in Energy=-3.075806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013390 -0.670158 -0.665998 2 6 0 -0.791780 -1.295699 -0.024682 3 6 0 -0.791904 1.295664 -0.025821 4 6 0 -2.013451 0.669449 -0.666588 5 1 0 -2.818765 -1.276662 -1.072340 6 1 0 -2.818882 1.275525 -1.073455 7 6 0 0.433412 -0.777181 -0.822492 8 1 0 0.405834 -1.184818 -1.837561 9 6 0 0.433360 0.776547 -0.823149 10 1 0 0.405822 1.183313 -1.838568 11 1 0 -0.816261 2.389080 -0.049382 12 1 0 -0.816049 -2.389138 -0.047279 13 6 0 -0.697148 0.778015 1.436482 14 1 0 0.211294 1.178048 1.897937 15 1 0 -1.544458 1.168896 2.008379 16 6 0 -0.697093 -0.776753 1.437166 17 1 0 0.211361 -1.176308 1.899021 18 1 0 -1.544392 -1.167197 2.009376 19 8 0 1.692191 1.144730 -0.257280 20 8 0 1.692316 -1.144790 -0.256423 21 6 0 2.299303 0.000210 0.304514 22 1 0 3.367324 0.000160 0.054096 23 1 0 2.182666 0.000630 1.400985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514899 0.000000 3 C 2.401314 2.591364 0.000000 4 C 1.339607 2.401319 1.514894 0.000000 5 H 1.087010 2.281801 3.438056 2.144881 0.000000 6 H 2.144883 3.438061 2.281794 1.087009 2.552188 7 C 2.454136 1.551277 2.536291 2.846785 3.299782 8 H 2.736801 2.175570 3.296933 3.265337 3.315424 9 C 2.846794 2.536281 1.551285 2.454153 3.854099 10 H 3.265403 3.296958 2.175597 2.736873 4.127534 11 H 3.342495 3.684944 1.093941 2.184339 4.300480 12 H 2.184338 1.093942 3.684944 3.342495 2.509824 13 C 2.872302 2.538552 1.554114 2.483414 3.875196 14 H 3.865081 3.289688 2.172807 3.432923 4.901980 15 H 3.279376 3.282391 2.172644 2.761314 4.134663 16 C 2.483404 1.554114 2.538549 2.872295 3.324006 17 H 3.432933 2.172827 3.289712 3.865095 4.245081 18 H 2.761274 2.172631 3.282370 3.279340 3.336612 19 O 4.146348 3.489973 2.499417 3.758352 5.184225 20 O 3.758362 2.499442 3.490035 4.146373 4.586170 21 C 4.471086 3.367870 3.367920 4.471104 5.451673 22 H 5.469912 4.357018 4.357051 5.469924 6.416137 23 H 4.725384 3.544055 3.544143 4.725418 5.723907 6 7 8 9 10 6 H 0.000000 7 C 3.854089 0.000000 8 H 4.127462 1.094209 0.000000 9 C 3.299805 1.553727 2.208334 0.000000 10 H 3.315512 2.208326 2.368130 1.094209 0.000000 11 H 2.509825 3.490644 4.178977 2.181865 2.479627 12 H 4.300481 2.181861 2.479616 3.490638 4.179006 13 C 3.324012 2.966440 3.973492 2.526655 3.479477 14 H 4.245073 3.357528 4.424356 2.759497 3.741569 15 H 3.336649 3.963965 4.912725 3.476097 4.313097 16 C 3.875184 2.526677 3.479483 2.966426 3.973501 17 H 4.901987 2.759574 3.741649 3.357549 4.424387 18 H 4.134617 3.476104 4.313075 3.963942 4.912728 19 O 4.586179 2.365953 3.094963 1.428434 2.038801 20 O 5.184243 1.428429 2.038783 2.365942 3.094885 21 C 5.451702 2.314309 3.094834 2.314318 3.094803 22 H 6.416157 3.159193 3.708498 3.159189 3.708439 23 H 5.723958 2.934063 3.879510 2.934090 3.879512 11 12 13 14 15 11 H 0.000000 12 H 4.778219 0.000000 13 C 2.194883 3.499507 0.000000 14 H 2.512871 4.190957 1.094639 0.000000 15 H 2.500700 4.173238 1.094435 1.759247 0.000000 16 C 3.499503 2.194884 1.554768 2.204251 2.197694 17 H 4.190976 2.512889 2.204248 2.354357 2.931696 18 H 4.173220 2.500691 2.197698 2.931728 2.336093 19 O 2.807840 4.338617 2.951653 2.615173 3.950911 20 O 4.338671 2.807853 3.503234 3.497180 4.578119 21 C 3.941914 3.941848 3.296218 2.878556 4.363884 22 H 4.818717 4.818676 4.363024 3.840272 5.413942 23 H 4.099002 4.098872 2.983105 2.349379 3.952875 16 17 18 19 20 16 C 0.000000 17 H 1.094643 0.000000 18 H 1.094434 1.759241 0.000000 19 O 3.503131 3.497101 4.578014 0.000000 20 O 2.951774 2.615370 3.951028 2.289521 0.000000 21 C 3.296204 2.878568 4.363873 1.412135 1.412129 22 H 4.363022 3.840304 5.413944 2.052575 2.052555 23 H 2.983059 2.349312 3.952837 2.073492 2.073507 21 22 23 21 C 0.000000 22 H 1.096985 0.000000 23 H 1.102657 1.793746 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 2.017712 0.669882 -0.672203 2 6 0 0.797481 1.295688 -0.028526 3 6 0 0.797535 -1.295676 -0.028728 4 6 0 2.017737 -0.669725 -0.672309 5 1 0 2.822240 1.276218 -1.080470 6 1 0 2.822289 -1.275970 -1.080662 7 6 0 -0.429413 0.776914 -0.823551 8 1 0 -0.403976 1.184183 -1.838823 9 6 0 -0.429403 -0.776814 -0.823645 10 1 0 -0.404027 -1.183948 -1.838973 11 1 0 0.821814 -2.389101 -0.051944 12 1 0 0.821731 2.389118 -0.051571 13 6 0 0.705891 -0.777495 1.433586 14 1 0 -0.201582 -1.177337 1.897110 15 1 0 1.554401 -1.168191 2.003827 16 6 0 0.705878 0.777273 1.433707 17 1 0 -0.201584 1.177020 1.897342 18 1 0 1.554398 1.167901 2.003979 19 8 0 -1.687042 -1.144759 -0.254976 20 8 0 -1.687105 1.144761 -0.254947 21 6 0 -2.292932 -0.000019 0.307689 22 1 0 -3.361480 -0.000032 0.059534 23 1 0 -2.173971 -0.000046 1.403910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116130 1.1797090 1.0812281 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 676.7341239382 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo\exo-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000031 -0.001483 0.000003 Ang= 0.17 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407097 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876218 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082826 -0.000000873 0.000006544 2 6 -0.000167782 0.000125890 -0.000052833 3 6 -0.000163411 -0.000127807 -0.000054412 4 6 0.000082830 0.000000452 0.000007320 5 1 0.000060012 0.000054179 0.000022436 6 1 0.000059491 -0.000054366 0.000021816 7 6 0.000178851 -0.000349754 0.000052699 8 1 0.000001160 -0.000107081 -0.000044081 9 6 0.000177309 0.000352095 0.000055596 10 1 0.000000716 0.000108749 -0.000043562 11 1 0.000027410 0.000068877 0.000037409 12 1 0.000027944 -0.000068517 0.000037579 13 6 0.000077957 -0.000175757 -0.000139556 14 1 0.000133087 0.000009042 0.000078611 15 1 -0.000027652 0.000071655 0.000016372 16 6 0.000081748 0.000175169 -0.000138240 17 1 0.000132146 -0.000009226 0.000076298 18 1 -0.000028188 -0.000070846 0.000017163 19 8 -0.000259522 0.000253151 -0.000146531 20 8 -0.000260418 -0.000256347 -0.000141602 21 6 0.000045740 0.000001625 0.000587555 22 1 -0.000116581 0.000000686 -0.000263780 23 1 -0.000145673 -0.000000997 0.000007197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587555 RMS 0.000142845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325570 RMS 0.000089103 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-05 DEPred=-3.08D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5935D-02 Trust test= 8.25D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01121 0.01282 0.01608 Eigenvalues --- 0.01827 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04516 0.04925 0.04931 Eigenvalues --- 0.05186 0.05197 0.05723 0.06549 0.06889 Eigenvalues --- 0.07444 0.07643 0.07762 0.07814 0.08115 Eigenvalues --- 0.08172 0.08873 0.09504 0.10261 0.10296 Eigenvalues --- 0.11818 0.11994 0.12223 0.14543 0.15987 Eigenvalues --- 0.16330 0.19028 0.21064 0.23993 0.24203 Eigenvalues --- 0.25500 0.25790 0.27743 0.27796 0.28294 Eigenvalues --- 0.30255 0.32554 0.32904 0.32933 0.32941 Eigenvalues --- 0.33054 0.33145 0.33164 0.33281 0.33477 Eigenvalues --- 0.33882 0.35268 0.36092 0.36215 0.36236 Eigenvalues --- 0.38337 0.39338 0.51066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81071743D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84483 0.16879 -0.01363 Iteration 1 RMS(Cart)= 0.00205588 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86274 -0.00010 0.00012 -0.00054 -0.00043 2.86232 R2 2.53149 0.00002 -0.00016 0.00000 -0.00016 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93149 -0.00021 -0.00046 0.00022 -0.00025 2.93124 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.86274 -0.00010 0.00012 -0.00054 -0.00042 2.86231 R8 2.93150 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R12 2.06775 0.00008 -0.00029 0.00060 0.00030 2.06806 R13 2.93612 0.00033 -0.00043 0.00216 0.00173 2.93784 R14 2.69934 -0.00032 0.00016 -0.00078 -0.00062 2.69872 R15 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R16 2.69935 -0.00032 0.00016 -0.00079 -0.00062 2.69872 R17 2.06857 0.00015 -0.00017 0.00061 0.00043 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93809 -0.00009 0.00005 -0.00035 -0.00030 2.93779 R20 2.06858 0.00015 -0.00017 0.00060 0.00043 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66855 0.00022 0.00008 0.00034 0.00042 2.66896 R23 2.66854 0.00023 0.00008 0.00034 0.00042 2.66896 R24 2.07300 -0.00005 -0.00036 0.00035 -0.00001 2.07299 R25 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12389 0.00000 -0.00027 0.00041 0.00013 2.12402 A3 2.16248 -0.00002 0.00031 -0.00056 -0.00025 2.16223 A4 1.85579 0.00003 -0.00007 0.00049 0.00042 1.85620 A5 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88541 0.00005 0.00025 0.00042 0.00067 1.88609 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90078 -0.00011 -0.00021 -0.00090 -0.00110 1.89967 A9 1.93323 0.00000 0.00023 -0.00060 -0.00038 1.93285 A10 1.85580 0.00003 -0.00007 0.00048 0.00041 1.85621 A11 1.96721 0.00003 -0.00029 0.00076 0.00047 1.96768 A12 1.88543 0.00005 0.00026 0.00040 0.00066 1.88609 A13 1.91877 0.00000 0.00007 -0.00017 -0.00010 1.91867 A14 1.90075 -0.00011 -0.00021 -0.00087 -0.00109 1.89966 A15 1.93322 0.00000 0.00023 -0.00060 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16248 -0.00002 0.00031 -0.00056 -0.00025 2.16223 A18 2.12389 0.00000 -0.00028 0.00041 0.00014 2.12402 A19 1.90993 0.00006 0.00012 0.00027 0.00039 1.91032 A20 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98913 -0.00018 -0.00091 -0.00033 -0.00124 1.98788 A22 1.95212 0.00000 0.00012 0.00084 0.00095 1.95307 A23 1.86917 0.00005 0.00034 -0.00001 0.00032 1.86949 A24 1.83128 0.00009 0.00024 -0.00039 -0.00015 1.83113 A25 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A26 1.90995 0.00006 0.00013 0.00025 0.00038 1.91033 A27 1.98908 -0.00018 -0.00092 -0.00031 -0.00122 1.98786 A28 1.95211 0.00000 0.00012 0.00085 0.00096 1.95307 A29 1.83129 0.00009 0.00024 -0.00039 -0.00015 1.83114 A30 1.86919 0.00004 0.00034 -0.00003 0.00032 1.86950 A31 1.90237 0.00002 -0.00017 0.00038 0.00021 1.90258 A32 1.90235 -0.00004 0.00020 -0.00052 -0.00031 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A35 1.94468 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A36 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93618 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90239 0.00002 -0.00016 0.00036 0.00019 1.90259 A39 1.90234 -0.00004 0.00019 -0.00050 -0.00030 1.90203 A40 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A41 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A42 1.86679 0.00000 -0.00012 0.00008 -0.00003 1.86676 A43 1.90453 -0.00019 -0.00058 0.00033 -0.00026 1.90427 A44 1.90453 -0.00019 -0.00058 0.00033 -0.00026 1.90427 A45 1.89056 0.00017 0.00051 -0.00055 -0.00004 1.89052 A46 1.90476 -0.00016 -0.00033 -0.00085 -0.00119 1.90358 A47 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A48 1.90474 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A49 1.92820 -0.00003 0.00000 0.00034 0.00034 1.92854 A50 1.90708 0.00022 0.00016 0.00149 0.00164 1.90873 D1 -1.02909 0.00000 0.00004 0.00000 0.00005 -1.02904 D2 -3.13254 -0.00003 0.00018 -0.00056 -0.00038 -3.13292 D3 1.00894 -0.00009 -0.00010 -0.00059 -0.00069 1.00824 D4 2.12786 0.00003 0.00028 -0.00050 -0.00021 2.12764 D5 0.02441 -0.00001 0.00042 -0.00106 -0.00064 0.02376 D6 -2.11730 -0.00006 0.00014 -0.00109 -0.00095 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12584 0.00003 0.00025 -0.00053 -0.00027 -3.12612 D9 3.12585 -0.00003 -0.00026 0.00053 0.00027 3.12612 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -1.17042 -0.00006 -0.00025 -0.00129 -0.00154 -1.17196 D12 0.97548 -0.00003 0.00004 -0.00030 -0.00027 0.97522 D13 3.02072 -0.00004 -0.00017 -0.00124 -0.00141 3.01932 D14 0.96400 0.00000 -0.00060 -0.00017 -0.00077 0.96323 D15 3.10990 0.00003 -0.00031 0.00082 0.00050 3.11041 D16 -1.12804 0.00001 -0.00052 -0.00012 -0.00064 -1.12868 D17 3.08505 -0.00008 -0.00041 -0.00159 -0.00200 3.08305 D18 -1.05224 -0.00005 -0.00012 -0.00060 -0.00072 -1.05296 D19 0.99300 -0.00006 -0.00033 -0.00154 -0.00187 0.99114 D20 -0.95700 0.00008 0.00009 0.00057 0.00066 -0.95634 D21 -3.08820 0.00005 0.00032 0.00057 0.00089 -3.08731 D22 1.16325 0.00006 0.00045 0.00055 0.00099 1.16424 D23 1.05163 0.00008 0.00004 0.00090 0.00094 1.05257 D24 -1.07957 0.00005 0.00027 0.00090 0.00117 -1.07840 D25 -3.11131 0.00006 0.00040 0.00087 0.00127 -3.11004 D26 -3.11933 0.00000 0.00012 -0.00026 -0.00014 -3.11947 D27 1.03265 -0.00002 0.00036 -0.00027 0.00009 1.03275 D28 -0.99909 -0.00001 0.00048 -0.00029 0.00019 -0.99889 D29 1.02907 0.00000 -0.00004 0.00000 -0.00004 1.02904 D30 -2.12788 -0.00003 -0.00029 0.00051 0.00023 -2.12766 D31 3.13253 0.00003 -0.00017 0.00056 0.00039 3.13292 D32 -0.02442 0.00001 -0.00041 0.00107 0.00065 -0.02377 D33 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D34 2.11730 0.00006 -0.00013 0.00108 0.00095 2.11825 D35 -0.97543 0.00003 -0.00003 0.00027 0.00024 -0.97518 D36 1.17048 0.00006 0.00026 0.00126 0.00152 1.17200 D37 -3.02065 0.00005 0.00018 0.00120 0.00138 -3.01927 D38 -3.10986 -0.00003 0.00032 -0.00084 -0.00052 -3.11038 D39 -0.96395 0.00000 0.00061 0.00015 0.00075 -0.96320 D40 1.12810 -0.00001 0.00053 0.00009 0.00062 1.12872 D41 1.05230 0.00005 0.00013 0.00056 0.00070 1.05300 D42 -3.08498 0.00008 0.00042 0.00155 0.00197 -3.08301 D43 -0.99292 0.00006 0.00034 0.00149 0.00183 -0.99109 D44 3.08816 -0.00005 -0.00035 -0.00052 -0.00087 3.08730 D45 -1.16327 -0.00006 -0.00047 -0.00050 -0.00097 -1.16424 D46 0.95697 -0.00008 -0.00010 -0.00053 -0.00064 0.95633 D47 1.07952 -0.00006 -0.00030 -0.00084 -0.00114 1.07838 D48 3.11127 -0.00006 -0.00042 -0.00082 -0.00124 3.11003 D49 -1.05167 -0.00008 -0.00005 -0.00086 -0.00091 -1.05258 D50 -1.03267 0.00002 -0.00038 0.00031 -0.00008 -1.03275 D51 0.99908 0.00001 -0.00050 0.00033 -0.00018 0.99890 D52 3.11932 0.00000 -0.00014 0.00029 0.00015 3.11948 D53 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00002 D54 -2.12076 -0.00007 -0.00031 -0.00061 -0.00092 -2.12168 D55 2.14197 -0.00017 -0.00091 -0.00077 -0.00168 2.14030 D56 2.12065 0.00007 0.00029 0.00067 0.00096 2.12161 D57 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D58 -2.02052 -0.00011 -0.00061 -0.00012 -0.00073 -2.02125 D59 -2.14210 0.00017 0.00089 0.00084 0.00173 -2.14037 D60 2.02037 0.00011 0.00059 0.00020 0.00079 2.02116 D61 -0.00009 0.00000 -0.00001 0.00005 0.00004 -0.00005 D62 -1.89270 0.00010 0.00047 0.00193 0.00240 -1.89030 D63 2.27562 0.00010 0.00065 0.00182 0.00247 2.27808 D64 0.19855 0.00003 0.00023 0.00106 0.00129 0.19984 D65 1.89283 -0.00010 -0.00046 -0.00200 -0.00246 1.89038 D66 -0.19841 -0.00003 -0.00021 -0.00114 -0.00135 -0.19976 D67 -2.27547 -0.00010 -0.00063 -0.00190 -0.00253 -2.27800 D68 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D69 2.10570 0.00004 -0.00028 0.00035 0.00007 2.10577 D70 -2.09992 0.00003 -0.00034 0.00040 0.00006 -2.09986 D71 -2.10563 -0.00004 0.00031 -0.00043 -0.00012 -2.10575 D72 0.00005 0.00000 0.00002 -0.00006 -0.00004 0.00002 D73 2.07762 -0.00001 -0.00004 -0.00001 -0.00004 2.07757 D74 2.09998 -0.00003 0.00037 -0.00048 -0.00011 2.09987 D75 -2.07753 0.00001 0.00008 -0.00010 -0.00002 -2.07755 D76 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00001 D77 0.33140 0.00008 0.00047 0.00180 0.00227 0.33368 D78 2.40326 -0.00011 0.00017 0.00000 0.00017 2.40343 D79 -1.78276 0.00003 0.00015 0.00151 0.00166 -1.78110 D80 -0.33147 -0.00008 -0.00048 -0.00177 -0.00225 -0.33371 D81 -2.40334 0.00011 -0.00018 0.00005 -0.00014 -2.40347 D82 1.78268 -0.00003 -0.00016 -0.00147 -0.00163 1.78105 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012533 0.001800 NO RMS Displacement 0.002057 0.001200 NO Predicted change in Energy=-3.849582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013750 -0.670110 -0.665802 2 6 0 -0.791945 -1.295733 -0.025472 3 6 0 -0.792053 1.295695 -0.026608 4 6 0 -2.013805 0.669412 -0.666390 5 1 0 -2.819344 -1.276312 -1.071818 6 1 0 -2.819450 1.275191 -1.072933 7 6 0 0.433045 -0.777641 -0.823616 8 1 0 0.406164 -1.186310 -1.838459 9 6 0 0.432992 0.777000 -0.824280 10 1 0 0.406124 1.184797 -1.839475 11 1 0 -0.816270 2.389257 -0.049629 12 1 0 -0.816080 -2.389317 -0.047535 13 6 0 -0.694805 0.777931 1.435438 14 1 0 0.214687 1.177704 1.895596 15 1 0 -1.541133 1.169234 2.008667 16 6 0 -0.694744 -0.776680 1.436118 17 1 0 0.214773 -1.175978 1.896640 18 1 0 -1.541046 -1.167549 2.009684 19 8 0 1.690784 1.144890 -0.256747 20 8 0 1.690891 -1.144955 -0.255833 21 6 0 2.295945 0.000218 0.307392 22 1 0 3.364294 0.000162 0.058399 23 1 0 2.176033 0.000660 1.403600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401146 2.591428 0.000000 4 C 1.339521 2.401148 1.514671 0.000000 5 H 1.086881 2.281571 3.437672 2.144552 0.000000 6 H 2.144552 3.437674 2.281569 1.086881 2.551503 7 C 2.454236 1.551145 2.536692 2.847060 3.299743 8 H 2.738170 2.175859 3.298315 3.267063 3.316586 9 C 2.847067 2.536688 1.551148 2.454245 3.854225 10 H 3.267106 3.298334 2.175871 2.738212 4.129164 11 H 3.342656 3.685149 1.094072 2.184571 4.300414 12 H 2.184569 1.094073 3.685149 3.342655 2.510180 13 C 2.872568 2.538459 1.554064 2.483791 3.875553 14 H 3.865372 3.289635 2.173088 3.433410 4.902354 15 H 3.280143 3.282540 2.172432 2.762096 4.135687 16 C 2.483788 1.554063 2.538459 2.872567 3.324650 17 H 3.433413 2.173094 3.289642 3.865377 4.245901 18 H 2.762086 2.172428 3.282537 3.280137 3.337893 19 O 4.145495 3.489137 2.498037 3.757375 5.183417 20 O 3.757382 2.498054 3.489172 4.145510 4.585336 21 C 4.468772 3.365316 3.365345 4.468782 5.449581 22 H 5.467823 4.354388 4.354406 5.467829 6.414370 23 H 4.720873 3.540025 3.540077 4.720893 5.719453 6 7 8 9 10 6 H 0.000000 7 C 3.854218 0.000000 8 H 4.129117 1.094368 0.000000 9 C 3.299758 1.554640 2.209947 0.000000 10 H 3.316637 2.209945 2.371108 1.094368 0.000000 11 H 2.510184 3.491287 4.180782 2.181768 2.479620 12 H 4.300413 2.181768 2.479620 3.491285 4.180804 13 C 3.324652 2.965665 3.973510 2.525520 3.478885 14 H 4.245899 3.356362 4.423618 2.757888 3.739980 15 H 3.337901 3.963525 4.913343 3.475142 4.312801 16 C 3.875550 2.525531 3.478887 2.965655 3.973514 17 H 4.902357 2.757917 3.740014 3.356359 4.423622 18 H 4.135677 3.475148 4.312793 3.963515 4.913352 19 O 4.585341 2.366300 3.096217 1.428103 2.038866 20 O 5.183429 1.428102 2.038858 2.366295 3.096174 21 C 5.449598 2.314010 3.095772 2.314015 3.095754 22 H 6.414382 3.158346 3.708951 3.158342 3.708916 23 H 5.719484 2.933301 3.879728 2.933317 3.879729 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194664 3.499339 0.000000 14 H 2.512893 4.190689 1.094869 0.000000 15 H 2.500093 4.173363 1.094524 1.759478 0.000000 16 C 3.499338 2.194664 1.554611 2.204042 2.197901 17 H 4.190693 2.512900 2.204041 2.353682 2.931855 18 H 4.173361 2.500089 2.197903 2.931864 2.336784 19 O 2.806540 4.338059 2.947742 2.610080 3.946896 20 O 4.338090 2.806551 3.499918 3.493217 4.574868 21 C 3.939652 3.939613 3.289667 2.870627 4.357076 22 H 4.816280 4.816260 4.356310 3.831699 5.406800 23 H 4.095260 4.095183 2.974370 2.339737 3.943222 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759475 0.000000 19 O 3.499853 3.493152 4.574802 0.000000 20 O 2.947809 2.610177 3.946960 2.289845 0.000000 21 C 3.289653 2.870614 4.357061 1.412355 1.412351 22 H 4.356304 3.831699 5.406794 2.051914 2.051904 23 H 2.974337 2.339681 3.943188 2.074002 2.074009 21 22 23 21 C 0.000000 22 H 1.096980 0.000000 23 H 1.102748 1.794862 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 2.018623 0.669806 -0.669508 2 6 0 0.797414 1.295718 -0.028321 3 6 0 0.797446 -1.295710 -0.028437 4 6 0 2.018638 -0.669715 -0.669569 5 1 0 2.823867 1.275824 -1.076489 6 1 0 2.823898 -1.275679 -1.076601 7 6 0 -0.428310 0.777348 -0.825155 8 1 0 -0.402334 1.185617 -1.840183 9 6 0 -0.428304 -0.777293 -0.825207 10 1 0 -0.402364 -1.185491 -1.840266 11 1 0 0.821610 -2.389282 -0.051050 12 1 0 0.821562 2.389292 -0.050837 13 6 0 0.701533 -0.777368 1.433492 14 1 0 -0.207555 -1.176933 1.894628 15 1 0 1.548367 -1.168471 2.006111 16 6 0 0.701518 0.777243 1.433560 17 1 0 -0.207571 1.176749 1.894746 18 1 0 1.548350 1.168313 2.006208 19 8 0 -1.685594 -1.144923 -0.256394 20 8 0 -1.685632 1.144923 -0.256381 21 6 0 -2.290212 -0.000011 0.307841 22 1 0 -3.358784 -0.000021 0.059812 23 1 0 -2.169310 -0.000025 1.403940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114922 1.1809947 1.0821867 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 676.8659689114 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo\exo-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000584 0.000002 Ang= 0.07 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) = -500.584879996 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069578 -0.000047056 0.000038543 2 6 -0.000073065 0.000031681 -0.000026203 3 6 -0.000071138 -0.000032460 -0.000026309 4 6 0.000069332 0.000046889 0.000038653 5 1 0.000000498 -0.000008855 -0.000004381 6 1 0.000000506 0.000008810 -0.000004631 7 6 0.000054034 -0.000084879 -0.000021937 8 1 0.000019492 0.000014537 0.000027364 9 6 0.000053232 0.000086049 -0.000020301 10 1 0.000019202 -0.000014040 0.000027639 11 1 0.000000031 -0.000013324 0.000003500 12 1 0.000000525 0.000013385 0.000003500 13 6 -0.000003276 -0.000060155 0.000021687 14 1 -0.000043696 0.000008892 -0.000009890 15 1 0.000010311 0.000010972 0.000020380 16 6 -0.000002619 0.000060057 0.000022497 17 1 -0.000043552 -0.000009043 -0.000010376 18 1 0.000010421 -0.000010557 0.000020255 19 8 -0.000073003 0.000087966 -0.000083247 20 8 -0.000074242 -0.000089993 -0.000080987 21 6 0.000229869 0.000001463 0.000206895 22 1 -0.000093335 0.000000288 -0.000026498 23 1 -0.000059103 -0.000000626 -0.000116153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229869 RMS 0.000057893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109826 RMS 0.000024750 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.78D-06 DEPred=-3.85D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2538D-02 Trust test= 9.81D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01116 0.01263 0.01608 Eigenvalues --- 0.01826 0.01994 0.02974 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04566 0.04931 0.05030 Eigenvalues --- 0.05184 0.05195 0.05822 0.06551 0.06912 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08771 0.08874 0.09272 0.10261 0.10341 Eigenvalues --- 0.11814 0.11990 0.12223 0.14530 0.15988 Eigenvalues --- 0.16321 0.19027 0.20687 0.23378 0.24200 Eigenvalues --- 0.25474 0.25790 0.27740 0.27797 0.28749 Eigenvalues --- 0.29780 0.32403 0.32904 0.32931 0.32933 Eigenvalues --- 0.33150 0.33163 0.33281 0.33353 0.33852 Eigenvalues --- 0.34715 0.35316 0.36088 0.36216 0.36707 Eigenvalues --- 0.37110 0.39334 0.51066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99541200D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01099 -0.01121 -0.00783 0.00806 Iteration 1 RMS(Cart)= 0.00021343 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00005 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93124 0.00005 0.00000 0.00016 0.00017 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86231 -0.00009 0.00005 -0.00034 -0.00030 2.86202 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93784 0.00007 -0.00002 0.00034 0.00032 2.93816 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00016 2.69856 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00032 2.66927 R24 2.07299 -0.00008 -0.00004 -0.00022 -0.00025 2.07274 R25 2.08389 -0.00011 -0.00006 -0.00026 -0.00032 2.08357 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00009 -0.00004 0.00005 2.16227 A4 1.85620 0.00000 0.00004 -0.00012 -0.00007 1.85613 A5 1.96767 0.00000 -0.00002 0.00003 0.00001 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88606 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89967 0.00004 -0.00001 0.00024 0.00024 1.89991 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A10 1.85621 0.00000 0.00005 -0.00012 -0.00008 1.85614 A11 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88606 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00009 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A21 1.98788 0.00001 0.00001 0.00010 0.00011 1.98799 A22 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A23 1.86949 -0.00002 -0.00010 -0.00007 -0.00017 1.86932 A24 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A25 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A26 1.91033 0.00001 0.00002 0.00009 0.00011 1.91044 A27 1.98786 0.00001 0.00001 0.00011 0.00012 1.98798 A28 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A29 1.83114 0.00002 0.00002 0.00003 0.00005 1.83118 A30 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00024 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90259 -0.00001 0.00004 -0.00011 -0.00007 1.90252 A39 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00013 1.94447 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93626 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90427 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A44 1.90427 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A45 1.89052 0.00000 -0.00004 0.00003 -0.00001 1.89051 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.92852 -0.00002 -0.00005 -0.00018 -0.00023 1.92830 A48 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A49 1.92854 -0.00002 -0.00005 -0.00019 -0.00024 1.92830 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.02904 -0.00002 0.00000 -0.00020 -0.00019 -1.02924 D2 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00824 0.00001 0.00002 0.00001 0.00003 1.00828 D4 2.12764 -0.00002 -0.00004 -0.00027 -0.00031 2.12733 D5 0.02376 0.00000 -0.00005 -0.00017 -0.00022 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12612 0.00000 -0.00005 -0.00008 -0.00012 -3.12624 D9 3.12612 0.00000 0.00005 0.00007 0.00012 3.12624 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17196 0.00001 -0.00008 0.00018 0.00010 -1.17186 D12 0.97522 0.00000 0.00000 0.00010 0.00010 0.97532 D13 3.01932 0.00002 0.00003 0.00013 0.00016 3.01947 D14 0.96323 0.00000 -0.00008 0.00012 0.00004 0.96327 D15 3.11041 0.00000 0.00000 0.00005 0.00004 3.11045 D16 -1.12868 0.00001 0.00002 0.00008 0.00010 -1.12859 D17 3.08305 0.00001 -0.00010 0.00015 0.00005 3.08310 D18 -1.05296 0.00001 -0.00002 0.00007 0.00005 -1.05291 D19 0.99114 0.00002 0.00000 0.00010 0.00011 0.99124 D20 -0.95634 0.00000 -0.00003 0.00001 -0.00002 -0.95636 D21 -3.08731 -0.00001 -0.00008 -0.00004 -0.00013 -3.08743 D22 1.16424 0.00000 -0.00003 0.00017 0.00013 1.16437 D23 1.05257 0.00001 0.00002 -0.00002 0.00001 1.05257 D24 -1.07840 -0.00001 -0.00003 -0.00007 -0.00010 -1.07850 D25 -3.11004 0.00001 0.00002 0.00014 0.00016 -3.10988 D26 -3.11947 0.00001 0.00000 0.00005 0.00005 -3.11942 D27 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D28 -0.99889 0.00001 -0.00001 0.00021 0.00020 -0.99869 D29 1.02904 0.00002 0.00000 0.00020 0.00020 1.02923 D30 -2.12766 0.00002 0.00004 0.00028 0.00032 -2.12734 D31 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02377 0.00000 0.00005 0.00018 0.00022 -0.02355 D33 -1.00824 -0.00001 -0.00002 -0.00002 -0.00004 -1.00828 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97518 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D36 1.17200 -0.00001 0.00008 -0.00020 -0.00012 1.17188 D37 -3.01927 -0.00002 -0.00002 -0.00016 -0.00018 -3.01945 D38 -3.11038 0.00000 0.00000 -0.00006 -0.00005 -3.11044 D39 -0.96320 0.00000 0.00009 -0.00014 -0.00005 -0.96325 D40 1.12872 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D41 1.05300 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D42 -3.08301 -0.00001 0.00011 -0.00017 -0.00007 -3.08308 D43 -0.99109 -0.00002 0.00000 -0.00013 -0.00013 -0.99122 D44 3.08730 0.00001 0.00008 0.00005 0.00013 3.08743 D45 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D46 0.95633 0.00000 0.00002 0.00000 0.00003 0.95636 D47 1.07838 0.00001 0.00003 0.00008 0.00011 1.07849 D48 3.11003 -0.00001 -0.00002 -0.00013 -0.00015 3.10988 D49 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05258 D50 -1.03275 0.00000 0.00005 0.00001 0.00006 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.12168 0.00000 -0.00006 0.00000 -0.00005 -2.12173 D55 2.14030 0.00001 0.00002 0.00010 0.00012 2.14042 D56 2.12161 0.00000 0.00006 0.00003 0.00009 2.12170 D57 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D58 -2.02125 0.00001 0.00007 0.00012 0.00020 -2.02105 D59 -2.14037 -0.00001 -0.00002 -0.00007 -0.00008 -2.14046 D60 2.02116 -0.00001 -0.00008 -0.00007 -0.00015 2.02101 D61 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D62 -1.89030 0.00001 -0.00004 0.00028 0.00024 -1.89006 D63 2.27808 0.00000 0.00000 0.00014 0.00014 2.27823 D64 0.19984 0.00000 -0.00003 0.00023 0.00020 0.20004 D65 1.89038 -0.00001 0.00004 -0.00032 -0.00028 1.89010 D66 -0.19976 0.00000 0.00003 -0.00027 -0.00024 -0.19999 D67 -2.27800 0.00000 0.00000 -0.00018 -0.00018 -2.27818 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10577 0.00000 0.00007 -0.00008 -0.00002 2.10575 D70 -2.09986 -0.00001 0.00005 -0.00022 -0.00017 -2.10003 D71 -2.10575 0.00000 -0.00006 0.00006 0.00000 -2.10575 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.07757 -0.00001 -0.00002 -0.00015 -0.00017 2.07741 D74 2.09987 0.00001 -0.00004 0.00020 0.00016 2.10003 D75 -2.07755 0.00001 0.00002 0.00013 0.00015 -2.07740 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.33368 -0.00001 -0.00007 0.00044 0.00037 0.33405 D78 2.40343 -0.00002 -0.00022 0.00035 0.00013 2.40356 D79 -1.78110 0.00004 0.00004 0.00077 0.00081 -1.78029 D80 -0.33371 0.00001 0.00007 -0.00042 -0.00036 -0.33407 D81 -2.40347 0.00002 0.00022 -0.00033 -0.00011 -2.40358 D82 1.78105 -0.00004 -0.00004 -0.00075 -0.00079 1.78026 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001177 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.313279D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6976 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8865 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3527 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7392 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0649 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9318 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8433 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7441 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3532 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7396 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0651 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9317 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8424 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.744 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8865 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6976 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4531 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5239 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8973 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9028 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.114 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9161 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.524 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4538 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.8959 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9026 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9163 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1146 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0099 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9787 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4863 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9577 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4025 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9351 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0103 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9785 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4024 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9353 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9573 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1068 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.1068 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3188 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0669 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4962 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0664 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4972 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.362 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9598 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5032 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7682 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.905 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3616 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.367 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1133 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1135 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1481 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8759 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.994 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1891 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2131 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6687 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6457 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3303 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7879 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7943 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8896 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.706 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3077 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7876 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.192 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7327 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.172 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2324 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9594 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9059 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5032 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3622 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7679 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3668 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8739 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1504 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9915 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2118 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1874 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6706 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3324 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6432 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.7852 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.889 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7063 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7939 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7867 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1914 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3083 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.172 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2326 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7329 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0014 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5632 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.63 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5595 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0023 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.8091 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6344 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.8039 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0029 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.3062 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5246 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.4501 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3106 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.4452 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5199 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0003 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6516 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3131 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6505 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0009 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0362 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3138 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0349 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0004 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.1184 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 137.7064 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -102.0493 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.1204 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) -137.7088 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) 102.0466 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013750 -0.670110 -0.665802 2 6 0 -0.791945 -1.295733 -0.025472 3 6 0 -0.792053 1.295695 -0.026608 4 6 0 -2.013805 0.669412 -0.666390 5 1 0 -2.819344 -1.276312 -1.071818 6 1 0 -2.819450 1.275191 -1.072933 7 6 0 0.433045 -0.777641 -0.823616 8 1 0 0.406164 -1.186310 -1.838459 9 6 0 0.432992 0.777000 -0.824280 10 1 0 0.406124 1.184797 -1.839475 11 1 0 -0.816270 2.389257 -0.049629 12 1 0 -0.816080 -2.389317 -0.047535 13 6 0 -0.694805 0.777931 1.435438 14 1 0 0.214687 1.177704 1.895596 15 1 0 -1.541133 1.169234 2.008667 16 6 0 -0.694744 -0.776680 1.436118 17 1 0 0.214773 -1.175978 1.896640 18 1 0 -1.541046 -1.167549 2.009684 19 8 0 1.690784 1.144890 -0.256747 20 8 0 1.690891 -1.144955 -0.255833 21 6 0 2.295945 0.000218 0.307392 22 1 0 3.364294 0.000162 0.058399 23 1 0 2.176033 0.000660 1.403600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401146 2.591428 0.000000 4 C 1.339521 2.401148 1.514671 0.000000 5 H 1.086881 2.281571 3.437672 2.144552 0.000000 6 H 2.144552 3.437674 2.281569 1.086881 2.551503 7 C 2.454236 1.551145 2.536692 2.847060 3.299743 8 H 2.738170 2.175859 3.298315 3.267063 3.316586 9 C 2.847067 2.536688 1.551148 2.454245 3.854225 10 H 3.267106 3.298334 2.175871 2.738212 4.129164 11 H 3.342656 3.685149 1.094072 2.184571 4.300414 12 H 2.184569 1.094073 3.685149 3.342655 2.510180 13 C 2.872568 2.538459 1.554064 2.483791 3.875553 14 H 3.865372 3.289635 2.173088 3.433410 4.902354 15 H 3.280143 3.282540 2.172432 2.762096 4.135687 16 C 2.483788 1.554063 2.538459 2.872567 3.324650 17 H 3.433413 2.173094 3.289642 3.865377 4.245901 18 H 2.762086 2.172428 3.282537 3.280137 3.337893 19 O 4.145495 3.489137 2.498037 3.757375 5.183417 20 O 3.757382 2.498054 3.489172 4.145510 4.585336 21 C 4.468772 3.365316 3.365345 4.468782 5.449581 22 H 5.467823 4.354388 4.354406 5.467829 6.414370 23 H 4.720873 3.540025 3.540077 4.720893 5.719453 6 7 8 9 10 6 H 0.000000 7 C 3.854218 0.000000 8 H 4.129117 1.094368 0.000000 9 C 3.299758 1.554640 2.209947 0.000000 10 H 3.316637 2.209945 2.371108 1.094368 0.000000 11 H 2.510184 3.491287 4.180782 2.181768 2.479620 12 H 4.300413 2.181768 2.479620 3.491285 4.180804 13 C 3.324652 2.965665 3.973510 2.525520 3.478885 14 H 4.245899 3.356362 4.423618 2.757888 3.739980 15 H 3.337901 3.963525 4.913343 3.475142 4.312801 16 C 3.875550 2.525531 3.478887 2.965655 3.973514 17 H 4.902357 2.757917 3.740014 3.356359 4.423622 18 H 4.135677 3.475148 4.312793 3.963515 4.913352 19 O 4.585341 2.366300 3.096217 1.428103 2.038866 20 O 5.183429 1.428102 2.038858 2.366295 3.096174 21 C 5.449598 2.314010 3.095772 2.314015 3.095754 22 H 6.414382 3.158346 3.708951 3.158342 3.708916 23 H 5.719484 2.933301 3.879728 2.933317 3.879729 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194664 3.499339 0.000000 14 H 2.512893 4.190689 1.094869 0.000000 15 H 2.500093 4.173363 1.094524 1.759478 0.000000 16 C 3.499338 2.194664 1.554611 2.204042 2.197901 17 H 4.190693 2.512900 2.204041 2.353682 2.931855 18 H 4.173361 2.500089 2.197903 2.931864 2.336784 19 O 2.806540 4.338059 2.947742 2.610080 3.946896 20 O 4.338090 2.806551 3.499918 3.493217 4.574868 21 C 3.939652 3.939613 3.289667 2.870627 4.357076 22 H 4.816280 4.816260 4.356310 3.831699 5.406800 23 H 4.095260 4.095183 2.974370 2.339737 3.943222 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759475 0.000000 19 O 3.499853 3.493152 4.574802 0.000000 20 O 2.947809 2.610177 3.946960 2.289845 0.000000 21 C 3.289653 2.870614 4.357061 1.412355 1.412351 22 H 4.356304 3.831699 5.406794 2.051914 2.051904 23 H 2.974337 2.339681 3.943188 2.074002 2.074009 21 22 23 21 C 0.000000 22 H 1.096980 0.000000 23 H 1.102748 1.794862 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 2.018623 0.669806 -0.669508 2 6 0 0.797414 1.295718 -0.028321 3 6 0 0.797446 -1.295710 -0.028437 4 6 0 2.018638 -0.669715 -0.669569 5 1 0 2.823867 1.275824 -1.076489 6 1 0 2.823898 -1.275679 -1.076601 7 6 0 -0.428310 0.777348 -0.825155 8 1 0 -0.402334 1.185617 -1.840183 9 6 0 -0.428304 -0.777293 -0.825207 10 1 0 -0.402364 -1.185491 -1.840266 11 1 0 0.821610 -2.389282 -0.051050 12 1 0 0.821562 2.389292 -0.050837 13 6 0 0.701533 -0.777368 1.433492 14 1 0 -0.207555 -1.176933 1.894628 15 1 0 1.548367 -1.168471 2.006111 16 6 0 0.701518 0.777243 1.433560 17 1 0 -0.207571 1.176749 1.894746 18 1 0 1.548350 1.168313 2.006208 19 8 0 -1.685594 -1.144923 -0.256394 20 8 0 -1.685632 1.144923 -0.256381 21 6 0 -2.290212 -0.000011 0.307841 22 1 0 -3.358784 -0.000021 0.059812 23 1 0 -2.169310 -0.000025 1.403940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114922 1.1809947 1.0821867 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37308 1.39220 1.48521 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01136 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41232 2.44113 2.46302 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82171 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15593 4.01864 4.17456 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42804 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978405 0.345811 -0.051473 0.654521 0.366283 -0.047069 2 C 0.345811 5.070555 0.009579 -0.051473 -0.041981 0.005506 3 C -0.051473 0.009579 5.070549 0.345816 0.005506 -0.041981 4 C 0.654521 -0.051473 0.345816 4.978395 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347109 -0.048205 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063393 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048205 0.347110 -0.033692 0.000008 0.002220 10 H 0.001583 0.003266 -0.063391 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039854 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345634 -0.039855 -0.033367 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045175 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045173 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001074 0.001075 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 23 H -0.000110 0.002676 0.002676 -0.000110 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033692 0.002430 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347109 -0.063393 -0.048205 0.003266 -0.000011 0.370090 3 C -0.048205 0.003266 0.347110 -0.063391 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033692 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895968 0.375351 0.330849 -0.036494 0.005516 -0.036974 8 H 0.375351 0.614999 -0.036493 -0.006017 -0.000168 -0.004994 9 C 0.330849 -0.036493 4.895975 0.375350 -0.036973 0.005517 10 H -0.036494 -0.006017 0.375350 0.615000 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024580 0.000110 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025784 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032041 0.002697 0.227053 -0.042460 0.000839 -0.000074 20 O 0.227054 -0.042461 -0.032042 0.002697 -0.000074 0.000839 21 C -0.057774 0.005695 -0.057774 0.005694 -0.000360 -0.000360 22 H 0.002832 0.000247 0.002831 0.000247 -0.000002 -0.000002 23 H 0.002009 -0.000609 0.002011 -0.000609 0.000073 0.000073 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345634 -0.033510 -0.030499 3 C 0.345634 -0.033510 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005133 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025784 -0.009893 0.004510 8 H 0.000110 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025785 -0.009894 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086304 0.362106 0.368588 0.357691 -0.032810 -0.030335 14 H 0.362106 0.587264 -0.035695 -0.032810 -0.009997 0.004162 15 H 0.368588 -0.035695 0.591209 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032810 -0.030335 5.086303 0.362106 0.368588 17 H -0.032810 -0.009997 0.004162 0.362106 0.587269 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591209 19 O -0.001633 0.009462 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 21 C 0.000600 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001134 0.000190 0.000022 -0.001135 0.000191 0.000022 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 2 C -0.001099 -0.045173 0.001074 -0.000426 0.002676 3 C -0.045175 -0.001098 0.001075 -0.000426 0.002676 4 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032041 0.227054 -0.057774 0.002832 0.002009 8 H 0.002697 -0.042461 0.005695 0.000247 -0.000609 9 C 0.227053 -0.032042 -0.057774 0.002831 0.002011 10 H -0.042460 0.002697 0.005694 0.000247 -0.000609 11 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 12 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 13 C -0.001633 0.000883 0.000600 0.000148 -0.001134 14 H 0.009462 -0.000389 -0.000480 0.000119 0.000190 15 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 16 C 0.000883 -0.001632 0.000601 0.000148 -0.001135 17 H -0.000389 0.009460 -0.000480 0.000119 0.000191 18 H -0.000019 0.000158 0.000015 -0.000002 0.000022 19 O 8.257472 -0.048513 0.264208 -0.033595 -0.053412 20 O -0.048513 8.257463 0.264212 -0.033596 -0.053410 21 C 0.264208 0.264212 4.641979 0.373225 0.352784 22 H -0.033595 -0.033596 0.373225 0.617860 -0.073476 23 H -0.053412 -0.053410 0.352784 -0.073476 0.701801 Mulliken charges: 1 1 C -0.118216 2 C -0.148795 3 C -0.148794 4 C -0.118212 5 H 0.130735 6 H 0.130735 7 C 0.126683 8 H 0.141229 9 C 0.126680 10 H 0.141228 11 H 0.129801 12 H 0.129801 13 C -0.280861 14 H 0.150712 15 H 0.141596 16 C -0.280862 17 H 0.150709 18 H 0.141597 19 O -0.507633 20 O -0.507630 21 C 0.206303 22 H 0.143718 23 H 0.119476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012519 2 C -0.018994 3 C -0.018993 4 C 0.012523 7 C 0.267912 9 C 0.267908 13 C 0.011447 16 C 0.011444 19 O -0.507633 20 O -0.507630 21 C 0.469497 Electronic spatial extent (au): = 1323.8279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3959 Y= 0.0000 Z= 0.1072 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4605 YY= -66.6802 ZZ= -63.5026 XY= 0.0001 XZ= -2.2505 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4206 YY= -1.7991 ZZ= 1.3785 XY= 0.0001 XZ= -2.2505 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0213 YYY= 0.0004 ZZZ= -2.8521 XYY= 8.7964 XXY= -0.0004 XXZ= 1.5964 XZZ= -5.9701 YZZ= -0.0001 YYZ= -2.2181 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6796 YYYY= -446.1375 ZZZZ= -383.2182 XXXY= 0.0013 XXXZ= -18.3505 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 7.7482 ZZZY= 0.0005 XXYY= -234.1599 XXZZ= -209.5999 YYZZ= -135.8005 XXYZ= 0.0001 YYXZ= -4.0968 ZZXY= -0.0004 N-N= 6.768659689114D+02 E-N=-2.518924119900D+03 KE= 4.960157521565D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C9H12O2|WL5015|09- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-2.0137502069,-0.6701098268,-0.6 658016065|C,-0.7919446904,-1.2957332243,-0.0254719615|C,-0.7920528038, 1.2956947299,-0.0266077903|C,-2.0138046205,0.6694115315,-0.666389876|H ,-2.8193438017,-1.2763115069,-1.071817835|H,-2.8194497015,1.2751911361 ,-1.0729333529|C,0.4330446206,-0.7776408282,-0.8236157764|H,0.40616399 16,-1.1863103698,-1.8384593405|C,0.4329922086,0.7769995218,-0.82427998 24|H,0.4061239526,1.1847972272,-1.8394750497|H,-0.816270046,2.38925668 04,-0.0496293958|H,-0.8160800222,-2.3893169673,-0.0475353962|C,-0.6948 046942,0.7779308396,1.4354379588|H,0.2146871605,1.1777037697,1.8955956 197|H,-1.5411334194,1.1692341811,2.0086673406|C,-0.6947442286,-0.77667 99021,1.4361182979|H,0.2147728316,-1.1759778336,1.8966399067|H,-1.5410 463014,-1.1675493554,2.0096840464|O,1.6907844122,1.1448903751,-0.25674 65014|O,1.6908908732,-1.1449549338,-0.255832706|C,2.2959454543,0.00021 79986,0.3073919248|H,3.364293698,0.0001620192,0.0583990005|H,2.1760333 333,0.0006597379,1.4036004754||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.58488|RMSD=8.106e-009|RMSF=5.789e-005|Dipole=-0.5491535,-0.0000113 ,0.0426843|Quadrupole=0.3157228,-1.3375993,1.0218765,0.000791,1.673855 2,0.0009537|PG=C01 [X(C9H12O2)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 7 minutes 42.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:14:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo\exo-opt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0137502069,-0.6701098268,-0.6658016065 C,0,-0.7919446904,-1.2957332243,-0.0254719615 C,0,-0.7920528038,1.2956947299,-0.0266077903 C,0,-2.0138046205,0.6694115315,-0.666389876 H,0,-2.8193438017,-1.2763115069,-1.071817835 H,0,-2.8194497015,1.2751911361,-1.0729333529 C,0,0.4330446206,-0.7776408282,-0.8236157764 H,0,0.4061639916,-1.1863103698,-1.8384593405 C,0,0.4329922086,0.7769995218,-0.8242799824 H,0,0.4061239526,1.1847972272,-1.8394750497 H,0,-0.816270046,2.3892566804,-0.0496293958 H,0,-0.8160800222,-2.3893169673,-0.0475353962 C,0,-0.6948046942,0.7779308396,1.4354379588 H,0,0.2146871605,1.1777037697,1.8955956197 H,0,-1.5411334194,1.1692341811,2.0086673406 C,0,-0.6947442286,-0.7766799021,1.4361182979 H,0,0.2147728316,-1.1759778336,1.8966399067 H,0,-1.5410463014,-1.1675493554,2.0096840464 O,0,1.6907844122,1.1448903751,-0.2567465014 O,0,1.6908908732,-1.1449549338,-0.255832706 C,0,2.2959454543,0.0002179986,0.3073919248 H,0,3.364293698,0.0001620192,0.0583990005 H,0,2.1760333333,0.0006597379,1.4036004754 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8865 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3527 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7392 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0649 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9318 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8433 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7441 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3532 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7396 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0651 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9317 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8424 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.744 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8865 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6976 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4531 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5239 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8973 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9028 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.114 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9161 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.524 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4538 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.8959 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9026 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9163 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1146 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0099 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9787 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4863 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9577 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4025 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9351 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0103 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9785 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4024 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9353 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9573 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1068 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.1068 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3188 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0669 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4962 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0664 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4972 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.362 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9598 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5032 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7682 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.905 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3616 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.367 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1133 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1135 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1481 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8759 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.994 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1891 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2131 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6687 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6457 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3303 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.7879 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7943 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8896 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.706 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3077 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7876 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.192 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7327 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.172 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2324 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9594 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9059 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5032 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3622 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7679 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3668 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8739 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1504 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9915 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2118 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1874 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6706 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3324 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6432 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.7852 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.889 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7063 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7939 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7867 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1914 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3083 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.172 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2326 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7329 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0014 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5632 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.63 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5595 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0023 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.8091 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6344 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.8039 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0029 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.3062 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5246 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.4501 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3106 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.4452 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5199 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0003 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6516 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3131 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6505 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0009 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0362 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3138 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0349 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0004 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.1184 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) 137.7064 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) -102.0493 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.1204 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) -137.7088 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) 102.0466 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013750 -0.670110 -0.665802 2 6 0 -0.791945 -1.295733 -0.025472 3 6 0 -0.792053 1.295695 -0.026608 4 6 0 -2.013805 0.669412 -0.666390 5 1 0 -2.819344 -1.276312 -1.071818 6 1 0 -2.819450 1.275191 -1.072933 7 6 0 0.433045 -0.777641 -0.823616 8 1 0 0.406164 -1.186310 -1.838459 9 6 0 0.432992 0.777000 -0.824280 10 1 0 0.406124 1.184797 -1.839475 11 1 0 -0.816270 2.389257 -0.049629 12 1 0 -0.816080 -2.389317 -0.047535 13 6 0 -0.694805 0.777931 1.435438 14 1 0 0.214687 1.177704 1.895596 15 1 0 -1.541133 1.169234 2.008667 16 6 0 -0.694744 -0.776680 1.436118 17 1 0 0.214773 -1.175978 1.896640 18 1 0 -1.541046 -1.167549 2.009684 19 8 0 1.690784 1.144890 -0.256747 20 8 0 1.690891 -1.144955 -0.255833 21 6 0 2.295945 0.000218 0.307392 22 1 0 3.364294 0.000162 0.058399 23 1 0 2.176033 0.000660 1.403600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401146 2.591428 0.000000 4 C 1.339521 2.401148 1.514671 0.000000 5 H 1.086881 2.281571 3.437672 2.144552 0.000000 6 H 2.144552 3.437674 2.281569 1.086881 2.551503 7 C 2.454236 1.551145 2.536692 2.847060 3.299743 8 H 2.738170 2.175859 3.298315 3.267063 3.316586 9 C 2.847067 2.536688 1.551148 2.454245 3.854225 10 H 3.267106 3.298334 2.175871 2.738212 4.129164 11 H 3.342656 3.685149 1.094072 2.184571 4.300414 12 H 2.184569 1.094073 3.685149 3.342655 2.510180 13 C 2.872568 2.538459 1.554064 2.483791 3.875553 14 H 3.865372 3.289635 2.173088 3.433410 4.902354 15 H 3.280143 3.282540 2.172432 2.762096 4.135687 16 C 2.483788 1.554063 2.538459 2.872567 3.324650 17 H 3.433413 2.173094 3.289642 3.865377 4.245901 18 H 2.762086 2.172428 3.282537 3.280137 3.337893 19 O 4.145495 3.489137 2.498037 3.757375 5.183417 20 O 3.757382 2.498054 3.489172 4.145510 4.585336 21 C 4.468772 3.365316 3.365345 4.468782 5.449581 22 H 5.467823 4.354388 4.354406 5.467829 6.414370 23 H 4.720873 3.540025 3.540077 4.720893 5.719453 6 7 8 9 10 6 H 0.000000 7 C 3.854218 0.000000 8 H 4.129117 1.094368 0.000000 9 C 3.299758 1.554640 2.209947 0.000000 10 H 3.316637 2.209945 2.371108 1.094368 0.000000 11 H 2.510184 3.491287 4.180782 2.181768 2.479620 12 H 4.300413 2.181768 2.479620 3.491285 4.180804 13 C 3.324652 2.965665 3.973510 2.525520 3.478885 14 H 4.245899 3.356362 4.423618 2.757888 3.739980 15 H 3.337901 3.963525 4.913343 3.475142 4.312801 16 C 3.875550 2.525531 3.478887 2.965655 3.973514 17 H 4.902357 2.757917 3.740014 3.356359 4.423622 18 H 4.135677 3.475148 4.312793 3.963515 4.913352 19 O 4.585341 2.366300 3.096217 1.428103 2.038866 20 O 5.183429 1.428102 2.038858 2.366295 3.096174 21 C 5.449598 2.314010 3.095772 2.314015 3.095754 22 H 6.414382 3.158346 3.708951 3.158342 3.708916 23 H 5.719484 2.933301 3.879728 2.933317 3.879729 11 12 13 14 15 11 H 0.000000 12 H 4.778574 0.000000 13 C 2.194664 3.499339 0.000000 14 H 2.512893 4.190689 1.094869 0.000000 15 H 2.500093 4.173363 1.094524 1.759478 0.000000 16 C 3.499338 2.194664 1.554611 2.204042 2.197901 17 H 4.190693 2.512900 2.204041 2.353682 2.931855 18 H 4.173361 2.500089 2.197903 2.931864 2.336784 19 O 2.806540 4.338059 2.947742 2.610080 3.946896 20 O 4.338090 2.806551 3.499918 3.493217 4.574868 21 C 3.939652 3.939613 3.289667 2.870627 4.357076 22 H 4.816280 4.816260 4.356310 3.831699 5.406800 23 H 4.095260 4.095183 2.974370 2.339737 3.943222 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759475 0.000000 19 O 3.499853 3.493152 4.574802 0.000000 20 O 2.947809 2.610177 3.946960 2.289845 0.000000 21 C 3.289653 2.870614 4.357061 1.412355 1.412351 22 H 4.356304 3.831699 5.406794 2.051914 2.051904 23 H 2.974337 2.339681 3.943188 2.074002 2.074009 21 22 23 21 C 0.000000 22 H 1.096980 0.000000 23 H 1.102748 1.794862 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 2.018623 0.669806 -0.669508 2 6 0 0.797414 1.295718 -0.028321 3 6 0 0.797446 -1.295710 -0.028437 4 6 0 2.018638 -0.669715 -0.669569 5 1 0 2.823867 1.275824 -1.076489 6 1 0 2.823898 -1.275679 -1.076601 7 6 0 -0.428310 0.777348 -0.825155 8 1 0 -0.402334 1.185617 -1.840183 9 6 0 -0.428304 -0.777293 -0.825207 10 1 0 -0.402364 -1.185491 -1.840266 11 1 0 0.821610 -2.389282 -0.051050 12 1 0 0.821562 2.389292 -0.050837 13 6 0 0.701533 -0.777368 1.433492 14 1 0 -0.207555 -1.176933 1.894628 15 1 0 1.548367 -1.168471 2.006111 16 6 0 0.701518 0.777243 1.433560 17 1 0 -0.207571 1.176749 1.894746 18 1 0 1.548350 1.168313 2.006208 19 8 0 -1.685594 -1.144923 -0.256394 20 8 0 -1.685632 1.144923 -0.256381 21 6 0 -2.290212 -0.000011 0.307841 22 1 0 -3.358784 -0.000021 0.059812 23 1 0 -2.169310 -0.000025 1.403940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114922 1.1809947 1.0821867 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 676.8659689114 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\exo\exo-opt2.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) = -500.584879996 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37308 1.39220 1.48521 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01136 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41232 2.44113 2.46302 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82171 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15593 4.01864 4.17456 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42804 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978404 0.345811 -0.051473 0.654521 0.366283 -0.047069 2 C 0.345811 5.070556 0.009579 -0.051473 -0.041981 0.005506 3 C -0.051473 0.009579 5.070550 0.345816 0.005506 -0.041981 4 C 0.654521 -0.051473 0.345816 4.978394 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347109 -0.048205 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063393 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048205 0.347110 -0.033692 0.000008 0.002220 10 H 0.001583 0.003266 -0.063391 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039854 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345634 -0.039855 -0.033367 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045175 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045173 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001074 0.001075 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 23 H -0.000110 0.002676 0.002676 -0.000110 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033692 0.002430 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347109 -0.063393 -0.048205 0.003266 -0.000011 0.370090 3 C -0.048205 0.003266 0.347110 -0.063391 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033692 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895967 0.375351 0.330849 -0.036494 0.005516 -0.036974 8 H 0.375351 0.614999 -0.036493 -0.006017 -0.000168 -0.004994 9 C 0.330849 -0.036493 4.895975 0.375350 -0.036973 0.005517 10 H -0.036494 -0.006017 0.375350 0.615000 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024580 0.000110 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025784 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032041 0.002697 0.227053 -0.042460 0.000839 -0.000074 20 O 0.227054 -0.042461 -0.032042 0.002697 -0.000074 0.000839 21 C -0.057774 0.005695 -0.057774 0.005694 -0.000360 -0.000360 22 H 0.002832 0.000247 0.002831 0.000247 -0.000002 -0.000002 23 H 0.002009 -0.000609 0.002011 -0.000609 0.000073 0.000073 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345634 -0.033510 -0.030499 3 C 0.345634 -0.033510 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005133 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025784 -0.009893 0.004510 8 H 0.000110 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025785 -0.009894 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086304 0.362106 0.368588 0.357691 -0.032810 -0.030335 14 H 0.362106 0.587264 -0.035695 -0.032810 -0.009997 0.004162 15 H 0.368588 -0.035695 0.591209 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032810 -0.030335 5.086303 0.362106 0.368588 17 H -0.032810 -0.009997 0.004162 0.362106 0.587269 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591208 19 O -0.001633 0.009462 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000883 -0.000389 -0.000019 -0.001632 0.009460 0.000158 21 C 0.000600 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001134 0.000190 0.000022 -0.001135 0.000191 0.000022 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 2 C -0.001099 -0.045173 0.001074 -0.000426 0.002676 3 C -0.045175 -0.001098 0.001075 -0.000426 0.002676 4 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032041 0.227054 -0.057774 0.002832 0.002009 8 H 0.002697 -0.042461 0.005695 0.000247 -0.000609 9 C 0.227053 -0.032042 -0.057774 0.002831 0.002011 10 H -0.042460 0.002697 0.005694 0.000247 -0.000609 11 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 12 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 13 C -0.001633 0.000883 0.000600 0.000148 -0.001134 14 H 0.009462 -0.000389 -0.000480 0.000119 0.000190 15 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 16 C 0.000883 -0.001632 0.000601 0.000148 -0.001135 17 H -0.000389 0.009460 -0.000480 0.000119 0.000191 18 H -0.000019 0.000158 0.000015 -0.000002 0.000022 19 O 8.257472 -0.048513 0.264208 -0.033595 -0.053412 20 O -0.048513 8.257463 0.264212 -0.033596 -0.053410 21 C 0.264208 0.264212 4.641979 0.373225 0.352784 22 H -0.033595 -0.033596 0.373225 0.617861 -0.073476 23 H -0.053412 -0.053410 0.352784 -0.073476 0.701801 Mulliken charges: 1 1 C -0.118216 2 C -0.148795 3 C -0.148795 4 C -0.118212 5 H 0.130735 6 H 0.130735 7 C 0.126683 8 H 0.141229 9 C 0.126680 10 H 0.141228 11 H 0.129801 12 H 0.129801 13 C -0.280861 14 H 0.150712 15 H 0.141597 16 C -0.280863 17 H 0.150709 18 H 0.141597 19 O -0.507633 20 O -0.507630 21 C 0.206304 22 H 0.143718 23 H 0.119476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012519 2 C -0.018994 3 C -0.018994 4 C 0.012523 7 C 0.267912 9 C 0.267908 13 C 0.011447 16 C 0.011444 19 O -0.507633 20 O -0.507630 21 C 0.469497 APT charges: 1 1 C -0.029109 2 C 0.045594 3 C 0.045597 4 C -0.029106 5 H 0.006839 6 H 0.006840 7 C 0.439897 8 H -0.066539 9 C 0.439891 10 H -0.066543 11 H -0.046242 12 H -0.046242 13 C 0.072400 14 H -0.023015 15 H -0.039032 16 C 0.072401 17 H -0.023020 18 H -0.039032 19 O -0.690632 20 O -0.690634 21 C 0.841361 22 H -0.075956 23 H -0.105718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022269 2 C -0.000648 3 C -0.000645 4 C -0.022266 7 C 0.373358 9 C 0.373347 13 C 0.010353 16 C 0.010350 19 O -0.690632 20 O -0.690634 21 C 0.659687 Electronic spatial extent (au): = 1323.8279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3959 Y= 0.0000 Z= 0.1072 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4605 YY= -66.6802 ZZ= -63.5025 XY= 0.0001 XZ= -2.2505 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4206 YY= -1.7991 ZZ= 1.3785 XY= 0.0001 XZ= -2.2505 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0213 YYY= 0.0004 ZZZ= -2.8521 XYY= 8.7964 XXY= -0.0004 XXZ= 1.5964 XZZ= -5.9701 YZZ= -0.0001 YYZ= -2.2181 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6796 YYYY= -446.1374 ZZZZ= -383.2182 XXXY= 0.0013 XXXZ= -18.3505 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 7.7483 ZZZY= 0.0005 XXYY= -234.1599 XXZZ= -209.5999 YYZZ= -135.8005 XXYZ= 0.0001 YYXZ= -4.0968 ZZXY= -0.0004 N-N= 6.768659689114D+02 E-N=-2.518924119890D+03 KE= 4.960157518338D+02 Exact polarizability: 96.226 0.000 87.400 -6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.570 -10.746 0.001 114.203 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 --- -9.1012 -1.8186 0.0007 0.0011 0.0012 6.7064 Low frequencies --- 109.3310 159.7681 236.6410 Diagonal vibrational polarizability: 12.0871163 3.4691804 9.7849908 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 -- 109.3292 159.7661 236.6403 Red. masses -- 5.2679 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8240 4.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.4003 349.9565 366.8685 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3641 0.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2796 489.1227 584.4411 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9190 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.1103 638.8537 717.0281 Red. masses -- 3.7256 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3725 4.0469 37.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.9922 793.4609 797.3703 Red. masses -- 9.8939 5.1446 3.9113 Frc consts -- 3.2267 1.9083 1.4652 IR Inten -- 0.2184 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.01 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 16 17 18 A A A Frequencies -- 832.7690 835.2457 870.3089 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4233 4.5313 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.4136 962.5312 964.1258 Red. masses -- 2.2595 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9697 0.2373 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 0.03 0.06 0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 -0.08 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 987.5888 999.4966 1025.1726 Red. masses -- 2.7316 4.8967 4.5446 Frc consts -- 1.5697 2.8821 2.8141 IR Inten -- 37.0473 16.5894 10.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 0.27 0.01 -0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8022 1052.1555 1066.6657 Red. masses -- 2.4746 2.1469 3.1895 Frc consts -- 1.5462 1.4003 2.1381 IR Inten -- 8.0644 1.0832 11.8163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.05 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 20 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5876 1117.5017 1138.1543 Red. masses -- 2.8446 2.7900 2.1723 Frc consts -- 2.0007 2.0528 1.6580 IR Inten -- 24.3403 12.5977 130.3333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0840 1169.3513 1191.2147 Red. masses -- 1.2971 1.0812 2.0007 Frc consts -- 1.0197 0.8711 1.6727 IR Inten -- 26.5009 8.3685 110.9360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 23 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3859 1219.2708 1268.6847 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3806 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1729 1303.4505 1326.1221 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0143 0.5972 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.2078 1348.1807 1372.8810 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6327 1394.4742 1397.2957 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2731 0.2831 1.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 19 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5429 1458.0921 1523.1328 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5991 1.4687 IR Inten -- 0.5753 9.2597 1.1224 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9172 1590.5895 1688.6094 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6111 IR Inten -- 6.4814 4.9282 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.05 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3949 3066.3893 3068.2885 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0788 IR Inten -- 101.8114 16.5011 90.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.5027 3076.0700 3087.1003 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7463 33.7163 75.0008 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8718 3099.6136 3100.3865 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2368 0.1998 5.4924 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0261 3183.2220 3205.5126 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4635 8.3746 31.6057 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 -0.05 -0.04 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 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.215101528.153461667.68012 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01149 1.18099 1.08219 Zero-point vibrational energy 525835.4 (Joules/Mol) 125.67767 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.30 229.87 340.47 360.27 503.51 (Kelvin) 527.84 571.60 703.74 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.17 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.05 1474.99 1481.65 1513.82 1534.69 1571.99 1607.83 1637.55 1661.91 1682.43 1713.89 1738.60 1754.26 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.87 2191.45 2217.03 2288.50 2429.53 4291.00 4411.84 4414.58 4422.08 4425.77 4441.64 4454.26 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167560 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.601 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.553 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.847351D-77 -77.071936 -177.464692 Total V=0 0.112286D+16 15.050326 34.654657 Vib (Bot) 0.212349D-90 -90.672950 -208.782184 Vib (Bot) 1 0.187362D+01 0.272681 0.627870 Vib (Bot) 2 0.126548D+01 0.102254 0.235448 Vib (Bot) 3 0.829864D+00 -0.080993 -0.186494 Vib (Bot) 4 0.779291D+00 -0.108300 -0.249371 Vib (Bot) 5 0.527222D+00 -0.278006 -0.640134 Vib (Bot) 6 0.497309D+00 -0.303373 -0.698543 Vib (Bot) 7 0.449534D+00 -0.347238 -0.799545 Vib (Bot) 8 0.339246D+00 -0.469485 -1.081030 Vib (Bot) 9 0.259571D+00 -0.585744 -1.348726 Vib (V=0) 0.281392D+02 1.449312 3.337165 Vib (V=0) 1 0.243918D+01 0.387245 0.891664 Vib (V=0) 2 0.186067D+01 0.269670 0.620938 Vib (V=0) 3 0.146885D+01 0.166978 0.384481 Vib (V=0) 4 0.142590D+01 0.154090 0.354805 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081062 0.186651 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110422D+01 0.043058 0.099144 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541296D+06 5.733435 13.201721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069550 -0.000046973 0.000038534 2 6 -0.000073071 0.000031681 -0.000026255 3 6 -0.000071159 -0.000032465 -0.000026372 4 6 0.000069312 0.000046826 0.000038650 5 1 0.000000508 -0.000008862 -0.000004372 6 1 0.000000523 0.000008806 -0.000004619 7 6 0.000054064 -0.000084835 -0.000021961 8 1 0.000019479 0.000014532 0.000027375 9 6 0.000053239 0.000086007 -0.000020330 10 1 0.000019194 -0.000014037 0.000027653 11 1 0.000000033 -0.000013312 0.000003514 12 1 0.000000525 0.000013367 0.000003513 13 6 -0.000003268 -0.000060127 0.000021724 14 1 -0.000043697 0.000008886 -0.000009894 15 1 0.000010305 0.000010970 0.000020379 16 6 -0.000002606 0.000060033 0.000022539 17 1 -0.000043553 -0.000009038 -0.000010382 18 1 0.000010413 -0.000010557 0.000020255 19 8 -0.000072976 0.000087913 -0.000083217 20 8 -0.000074216 -0.000089931 -0.000080955 21 6 0.000229860 0.000001447 0.000206874 22 1 -0.000093355 0.000000290 -0.000026493 23 1 -0.000059103 -0.000000623 -0.000116160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229860 RMS 0.000057884 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109834 RMS 0.000024746 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31822 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 70.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047999 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93124 0.00005 0.00000 0.00022 0.00022 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93784 0.00007 0.00000 0.00038 0.00038 2.93822 R14 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R15 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R16 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00041 0.00041 2.66936 R24 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85620 0.00000 0.00000 -0.00010 -0.00010 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89967 0.00004 0.00000 0.00027 0.00027 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A11 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98788 0.00001 0.00000 0.00037 0.00037 1.98825 A22 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A23 1.86949 -0.00002 0.00000 -0.00017 -0.00017 1.86932 A24 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A25 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A26 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A27 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A28 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83114 0.00002 0.00000 0.00000 0.00000 1.83113 A30 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A31 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A38 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A39 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90427 -0.00002 0.00000 -0.00026 -0.00026 1.90401 A44 1.90427 -0.00002 0.00000 -0.00026 -0.00026 1.90401 A45 1.89052 0.00000 0.00000 -0.00025 -0.00025 1.89027 A46 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A47 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A48 1.90357 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A49 1.92854 -0.00002 0.00000 -0.00016 -0.00016 1.92838 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.02904 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D2 -3.13292 0.00000 0.00000 -0.00012 -0.00012 -3.13305 D3 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D4 2.12764 -0.00002 0.00000 -0.00040 -0.00040 2.12724 D5 0.02376 0.00000 0.00000 -0.00029 -0.00029 0.02348 D6 -2.11825 0.00001 0.00000 -0.00014 -0.00014 -2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12612 0.00000 0.00000 -0.00017 -0.00017 -3.12629 D9 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.17196 0.00001 0.00000 0.00028 0.00028 -1.17167 D12 0.97522 0.00000 0.00000 0.00013 0.00013 0.97534 D13 3.01932 0.00002 0.00000 0.00027 0.00027 3.01958 D14 0.96323 0.00000 0.00000 0.00023 0.00023 0.96346 D15 3.11041 0.00000 0.00000 0.00007 0.00007 3.11048 D16 -1.12868 0.00001 0.00000 0.00022 0.00022 -1.12847 D17 3.08305 0.00001 0.00000 0.00022 0.00022 3.08327 D18 -1.05296 0.00001 0.00000 0.00007 0.00007 -1.05290 D19 0.99114 0.00002 0.00000 0.00021 0.00021 0.99134 D20 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D21 -3.08731 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D22 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D23 1.05257 0.00001 0.00000 0.00000 0.00000 1.05257 D24 -1.07840 -0.00001 0.00000 -0.00022 -0.00022 -1.07862 D25 -3.11004 0.00001 0.00000 0.00016 0.00016 -3.10988 D26 -3.11947 0.00001 0.00000 0.00003 0.00003 -3.11944 D27 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D28 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D29 1.02904 0.00002 0.00000 0.00024 0.00024 1.02928 D30 -2.12766 0.00002 0.00000 0.00041 0.00041 -2.12724 D31 3.13292 0.00000 0.00000 0.00012 0.00012 3.13305 D32 -0.02377 0.00000 0.00000 0.00030 0.00030 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D34 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D35 -0.97518 0.00000 0.00000 -0.00016 -0.00016 -0.97534 D36 1.17200 -0.00001 0.00000 -0.00032 -0.00032 1.17167 D37 -3.01927 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D38 -3.11038 0.00000 0.00000 -0.00010 -0.00010 -3.11048 D39 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D40 1.12872 -0.00001 0.00000 -0.00025 -0.00025 1.12847 D41 1.05300 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D42 -3.08301 -0.00001 0.00000 -0.00027 -0.00027 -3.08327 D43 -0.99109 -0.00002 0.00000 -0.00026 -0.00026 -0.99134 D44 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D45 -1.16424 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D46 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D47 1.07838 0.00001 0.00000 0.00023 0.00023 1.07862 D48 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D49 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D50 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -2.12168 0.00000 0.00000 0.00018 0.00018 -2.12149 D55 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D56 2.12161 0.00000 0.00000 -0.00012 -0.00012 2.12149 D57 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D58 -2.02125 0.00001 0.00000 0.00028 0.00028 -2.02097 D59 -2.14037 -0.00001 0.00000 -0.00035 -0.00035 -2.14072 D60 2.02116 -0.00001 0.00000 -0.00019 -0.00019 2.02097 D61 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D62 -1.89030 0.00001 0.00000 0.00112 0.00112 -1.88918 D63 2.27808 0.00000 0.00000 0.00103 0.00103 2.27911 D64 0.19984 0.00000 0.00000 0.00116 0.00116 0.20101 D65 1.89038 -0.00001 0.00000 -0.00119 -0.00119 1.88918 D66 -0.19976 0.00000 0.00000 -0.00125 -0.00125 -0.20101 D67 -2.27800 0.00000 0.00000 -0.00111 -0.00111 -2.27911 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10577 0.00000 0.00000 0.00003 0.00003 2.10580 D70 -2.09986 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D71 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D74 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D75 -2.07755 0.00001 0.00000 0.00015 0.00015 -2.07740 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.33368 -0.00001 0.00000 0.00203 0.00203 0.33570 D78 2.40343 -0.00002 0.00000 0.00161 0.00161 2.40504 D79 -1.78110 0.00004 0.00000 0.00247 0.00247 -1.77862 D80 -0.33371 0.00001 0.00000 -0.00199 -0.00199 -0.33570 D81 -2.40347 0.00002 0.00000 -0.00157 -0.00157 -2.40504 D82 1.78105 -0.00004 0.00000 -0.00243 -0.00243 1.77862 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:25:16 2018.