Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.c hk 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 = 2 C 0.67198 -0.68062 1.47321 C 0.78179 -1.2773 0.05345 C 0.72487 1.3381 -0.06481 C 0.64435 0.86076 1.40738 H -0.24177 -1.0662 1.96214 H 1.52016 -1.02431 2.09036 H -0.27943 1.25687 1.86645 H 1.48659 1.28741 1.97933 C -0.41756 -0.81147 -0.80679 C -0.45649 0.74152 -0.87612 H 0.69267 2.44695 -0.10951 H 0.805 -2.38498 0.10357 C 1.9665 0.76342 -0.66204 C 2.05998 -0.71794 -0.62411 H 2.18654 -1.13341 -1.64324 H 2.96118 -1.03422 -0.05977 H 2.74902 1.37245 -1.05689 O -1.67767 -1.19568 -0.21024 O -1.73225 1.11598 -0.31057 C -2.32997 -0.02965 0.32132 H -0.49255 1.1465 -1.90585 H -0.43425 -1.30398 -1.79853 H -3.38137 -0.06822 0.0027 H -2.16508 0.02178 1.40675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 estimate D2E/DX2 ! ! R2 R(1,4) 1.543 estimate D2E/DX2 ! ! R3 R(1,5) 1.1057 estimate D2E/DX2 ! ! R4 R(1,6) 1.1038 estimate D2E/DX2 ! ! R5 R(2,9) 1.5477 estimate D2E/DX2 ! ! R6 R(2,12) 1.1091 estimate D2E/DX2 ! ! R7 R(2,14) 1.551 estimate D2E/DX2 ! ! R8 R(3,4) 1.5497 estimate D2E/DX2 ! ! R9 R(3,10) 1.5523 estimate D2E/DX2 ! ! R10 R(3,11) 1.1102 estimate D2E/DX2 ! ! R11 R(3,13) 1.4928 estimate D2E/DX2 ! ! R12 R(4,7) 1.105 estimate D2E/DX2 ! ! R13 R(4,8) 1.1039 estimate D2E/DX2 ! ! R14 R(9,10) 1.555 estimate D2E/DX2 ! ! R15 R(9,18) 1.4461 estimate D2E/DX2 ! ! R16 R(9,22) 1.1074 estimate D2E/DX2 ! ! R17 R(10,19) 1.4449 estimate D2E/DX2 ! ! R18 R(10,21) 1.1071 estimate D2E/DX2 ! ! R19 R(13,14) 1.4848 estimate D2E/DX2 ! ! R20 R(13,17) 1.0673 estimate D2E/DX2 ! ! R21 R(14,15) 1.1078 estimate D2E/DX2 ! ! R22 R(14,16) 1.1094 estimate D2E/DX2 ! ! R23 R(18,20) 1.4379 estimate D2E/DX2 ! ! R24 R(19,20) 1.4384 estimate D2E/DX2 ! ! R25 R(20,23) 1.0993 estimate D2E/DX2 ! ! R26 R(20,24) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.3708 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.3065 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.825 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.6341 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.4045 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.2116 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.8564 estimate D2E/DX2 ! ! A8 A(1,2,12) 110.2375 estimate D2E/DX2 ! ! A9 A(1,2,14) 108.7198 estimate D2E/DX2 ! ! A10 A(9,2,12) 109.9948 estimate D2E/DX2 ! ! A11 A(9,2,14) 106.6935 estimate D2E/DX2 ! ! A12 A(12,2,14) 111.2655 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.7902 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.1434 estimate D2E/DX2 ! ! A15 A(4,3,13) 107.7395 estimate D2E/DX2 ! ! A16 A(10,3,11) 109.9211 estimate D2E/DX2 ! ! A17 A(10,3,13) 106.0172 estimate D2E/DX2 ! ! A18 A(11,3,13) 113.1095 estimate D2E/DX2 ! ! A19 A(1,4,3) 110.3208 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.8139 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.507 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.1284 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4824 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.5023 estimate D2E/DX2 ! ! A25 A(2,9,10) 110.167 estimate D2E/DX2 ! ! A26 A(2,9,18) 111.4681 estimate D2E/DX2 ! ! A27 A(2,9,22) 112.0593 estimate D2E/DX2 ! ! A28 A(10,9,18) 105.1831 estimate D2E/DX2 ! ! A29 A(10,9,22) 113.8192 estimate D2E/DX2 ! ! A30 A(18,9,22) 103.7765 estimate D2E/DX2 ! ! A31 A(3,10,9) 109.9658 estimate D2E/DX2 ! ! A32 A(3,10,19) 111.5789 estimate D2E/DX2 ! ! A33 A(3,10,21) 111.7361 estimate D2E/DX2 ! ! A34 A(9,10,19) 105.2766 estimate D2E/DX2 ! ! A35 A(9,10,21) 114.0545 estimate D2E/DX2 ! ! A36 A(19,10,21) 103.9158 estimate D2E/DX2 ! ! A37 A(3,13,14) 115.2269 estimate D2E/DX2 ! ! A38 A(3,13,17) 122.5565 estimate D2E/DX2 ! ! A39 A(14,13,17) 122.181 estimate D2E/DX2 ! ! A40 A(2,14,13) 108.6075 estimate D2E/DX2 ! ! A41 A(2,14,15) 111.147 estimate D2E/DX2 ! ! A42 A(2,14,16) 110.1459 estimate D2E/DX2 ! ! A43 A(13,14,15) 110.9686 estimate D2E/DX2 ! ! A44 A(13,14,16) 110.4006 estimate D2E/DX2 ! ! A45 A(15,14,16) 105.5605 estimate D2E/DX2 ! ! A46 A(9,18,20) 109.4106 estimate D2E/DX2 ! ! A47 A(10,19,20) 109.4172 estimate D2E/DX2 ! ! A48 A(18,20,19) 107.1542 estimate D2E/DX2 ! ! A49 A(18,20,23) 107.3542 estimate D2E/DX2 ! ! A50 A(18,20,24) 109.5696 estimate D2E/DX2 ! ! A51 A(19,20,23) 107.3409 estimate D2E/DX2 ! ! A52 A(19,20,24) 109.5259 estimate D2E/DX2 ! ! A53 A(23,20,24) 115.555 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -58.8214 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8055 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.592 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 63.0752 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.2979 estimate D2E/DX2 ! ! D6 D(5,1,2,14) 179.4886 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.2272 estimate D2E/DX2 ! ! D8 D(6,1,2,12) 57.8541 estimate D2E/DX2 ! ! D9 D(6,1,2,14) -64.3593 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.4127 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.3838 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.8005 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.6967 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.2744 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.0901 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 122.0214 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.0075 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.8082 estimate D2E/DX2 ! ! D19 D(1,2,9,10) 58.3066 estimate D2E/DX2 ! ! D20 D(1,2,9,18) -58.0687 estimate D2E/DX2 ! ! D21 D(1,2,9,22) -173.8836 estimate D2E/DX2 ! ! D22 D(12,2,9,10) 179.8251 estimate D2E/DX2 ! ! D23 D(12,2,9,18) 63.4498 estimate D2E/DX2 ! ! D24 D(12,2,9,22) -52.3651 estimate D2E/DX2 ! ! D25 D(14,2,9,10) -59.3739 estimate D2E/DX2 ! ! D26 D(14,2,9,18) -175.7492 estimate D2E/DX2 ! ! D27 D(14,2,9,22) 68.4359 estimate D2E/DX2 ! ! D28 D(1,2,14,13) -58.5021 estimate D2E/DX2 ! ! D29 D(1,2,14,15) 179.1478 estimate D2E/DX2 ! ! D30 D(1,2,14,16) 62.5149 estimate D2E/DX2 ! ! D31 D(9,2,14,13) 59.9249 estimate D2E/DX2 ! ! D32 D(9,2,14,15) -62.4252 estimate D2E/DX2 ! ! D33 D(9,2,14,16) -179.0582 estimate D2E/DX2 ! ! D34 D(12,2,14,13) 179.9102 estimate D2E/DX2 ! ! D35 D(12,2,14,15) 57.5601 estimate D2E/DX2 ! ! D36 D(12,2,14,16) -59.0728 estimate D2E/DX2 ! ! D37 D(10,3,4,1) 58.1556 estimate D2E/DX2 ! ! D38 D(10,3,4,7) -63.8162 estimate D2E/DX2 ! ! D39 D(10,3,4,8) 179.9768 estimate D2E/DX2 ! ! D40 D(11,3,4,1) 179.3332 estimate D2E/DX2 ! ! D41 D(11,3,4,7) 57.3614 estimate D2E/DX2 ! ! D42 D(11,3,4,8) -58.8456 estimate D2E/DX2 ! ! D43 D(13,3,4,1) -56.8682 estimate D2E/DX2 ! ! D44 D(13,3,4,7) -178.8401 estimate D2E/DX2 ! ! D45 D(13,3,4,8) 64.953 estimate D2E/DX2 ! ! D46 D(4,3,10,9) -58.3343 estimate D2E/DX2 ! ! D47 D(4,3,10,19) 58.098 estimate D2E/DX2 ! ! D48 D(4,3,10,21) 173.953 estimate D2E/DX2 ! ! D49 D(11,3,10,9) -179.6456 estimate D2E/DX2 ! ! D50 D(11,3,10,19) -63.2133 estimate D2E/DX2 ! ! D51 D(11,3,10,21) 52.6417 estimate D2E/DX2 ! ! D52 D(13,3,10,9) 57.7817 estimate D2E/DX2 ! ! D53 D(13,3,10,19) 174.214 estimate D2E/DX2 ! ! D54 D(13,3,10,21) -69.931 estimate D2E/DX2 ! ! D55 D(4,3,13,14) 57.8767 estimate D2E/DX2 ! ! D56 D(4,3,13,17) -119.9944 estimate D2E/DX2 ! ! D57 D(10,3,13,14) -59.6183 estimate D2E/DX2 ! ! D58 D(10,3,13,17) 122.5105 estimate D2E/DX2 ! ! D59 D(11,3,13,14) 179.8565 estimate D2E/DX2 ! ! D60 D(11,3,13,17) 1.9854 estimate D2E/DX2 ! ! D61 D(2,9,10,3) 0.2435 estimate D2E/DX2 ! ! D62 D(2,9,10,19) -120.0786 estimate D2E/DX2 ! ! D63 D(2,9,10,21) 126.6598 estimate D2E/DX2 ! ! D64 D(18,9,10,3) 120.4859 estimate D2E/DX2 ! ! D65 D(18,9,10,19) 0.1638 estimate D2E/DX2 ! ! D66 D(18,9,10,21) -113.0979 estimate D2E/DX2 ! ! D67 D(22,9,10,3) -126.5893 estimate D2E/DX2 ! ! D68 D(22,9,10,19) 113.0886 estimate D2E/DX2 ! ! D69 D(22,9,10,21) -0.1731 estimate D2E/DX2 ! ! D70 D(2,9,18,20) 107.8127 estimate D2E/DX2 ! ! D71 D(10,9,18,20) -11.5662 estimate D2E/DX2 ! ! D72 D(22,9,18,20) -131.3939 estimate D2E/DX2 ! ! D73 D(3,10,19,20) -107.9618 estimate D2E/DX2 ! ! D74 D(9,10,19,20) 11.2913 estimate D2E/DX2 ! ! D75 D(21,10,19,20) 131.4889 estimate D2E/DX2 ! ! D76 D(3,13,14,2) 0.1251 estimate D2E/DX2 ! ! D77 D(3,13,14,15) 122.5834 estimate D2E/DX2 ! ! D78 D(3,13,14,16) -120.7349 estimate D2E/DX2 ! ! D79 D(17,13,14,2) 178.0051 estimate D2E/DX2 ! ! D80 D(17,13,14,15) -59.5366 estimate D2E/DX2 ! ! D81 D(17,13,14,16) 57.1451 estimate D2E/DX2 ! ! D82 D(9,18,20,19) 18.8407 estimate D2E/DX2 ! ! D83 D(9,18,20,23) 133.882 estimate D2E/DX2 ! ! D84 D(9,18,20,24) -99.9079 estimate D2E/DX2 ! ! D85 D(10,19,20,18) -18.7285 estimate D2E/DX2 ! ! D86 D(10,19,20,23) -133.7787 estimate D2E/DX2 ! ! D87 D(10,19,20,24) 100.0484 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671975 -0.680619 1.473209 2 6 0 0.781792 -1.277303 0.053445 3 6 0 0.724866 1.338096 -0.064807 4 6 0 0.644345 0.860762 1.407383 5 1 0 -0.241774 -1.066197 1.962140 6 1 0 1.520155 -1.024312 2.090364 7 1 0 -0.279429 1.256869 1.866451 8 1 0 1.486585 1.287408 1.979332 9 6 0 -0.417563 -0.811474 -0.806791 10 6 0 -0.456486 0.741521 -0.876117 11 1 0 0.692671 2.446954 -0.109507 12 1 0 0.804996 -2.384978 0.103568 13 6 0 1.966501 0.763419 -0.662041 14 6 0 2.059977 -0.717940 -0.624109 15 1 0 2.186537 -1.133409 -1.643243 16 1 0 2.961175 -1.034219 -0.059770 17 1 0 2.749020 1.372450 -1.056893 18 8 0 -1.677665 -1.195675 -0.210236 19 8 0 -1.732248 1.115983 -0.310574 20 6 0 -2.329972 -0.029645 0.321321 21 1 0 -0.492553 1.146497 -1.905848 22 1 0 -0.434251 -1.303983 -1.798525 23 1 0 -3.381366 -0.068215 0.002700 24 1 0 -2.165076 0.021779 1.406745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543963 0.000000 3 C 2.538405 2.618690 0.000000 4 C 1.543033 2.534435 1.549734 0.000000 5 H 1.105740 2.176090 3.289914 2.192289 0.000000 6 H 1.103818 2.181335 3.295181 2.187924 1.767085 7 H 2.194007 3.291688 2.178294 1.104990 2.325341 8 H 2.189265 3.283826 2.182038 1.103866 2.920099 9 C 2.530339 1.547726 2.544865 2.970957 2.786174 10 C 2.969047 2.544223 1.552327 2.537798 3.371891 11 H 3.505300 3.728885 1.110226 2.195289 4.184153 12 H 2.190537 1.109051 3.727741 3.501510 2.507828 13 C 2.884499 2.465766 1.492849 2.457659 3.887197 14 C 2.515290 1.551039 2.514483 2.936541 3.479659 15 H 3.494451 2.207434 3.276626 3.957448 4.347413 16 H 2.777678 2.195818 3.260212 3.333345 3.787879 17 H 3.864017 3.481957 2.254465 3.280875 4.899633 18 O 2.935997 2.474898 3.494753 3.498193 2.607252 19 O 3.491411 3.490090 2.479344 2.943588 3.485492 20 C 3.280594 3.363255 3.369250 3.289212 2.850842 21 H 4.014038 3.367134 2.215457 3.514496 4.463209 22 H 3.509496 2.215686 3.365993 4.015886 3.773088 23 H 4.355113 4.335476 4.340900 4.363769 3.833068 24 H 2.923463 3.493289 3.499989 2.932020 2.278431 6 7 8 9 10 6 H 0.000000 7 H 2.914177 0.000000 8 H 2.314628 1.769881 0.000000 9 C 3.491928 3.382802 3.974112 0.000000 10 C 3.978101 2.796178 3.496728 1.555029 0.000000 11 H 4.192118 2.503136 2.517557 3.512290 2.194711 12 H 2.512016 4.188888 4.179650 2.190735 3.510857 13 C 3.312241 3.417743 2.735276 2.860944 2.432524 14 C 2.784535 3.946591 3.335881 2.486026 2.919952 15 H 3.794178 4.910435 4.412860 2.754021 3.330077 16 H 2.588380 4.411454 3.423785 3.467496 3.937014 17 H 4.142439 4.210796 3.289322 3.854779 3.272006 18 O 3.943118 3.504663 4.579562 1.446148 2.384828 19 O 4.574220 2.621063 3.953978 2.385313 1.444863 20 C 4.352281 2.871806 4.364600 2.353976 2.353403 21 H 4.973240 3.779926 4.362507 2.246597 1.107092 22 H 4.361350 4.473699 4.967607 1.107420 2.243974 23 H 5.412705 3.853755 5.426024 3.160987 3.159575 24 H 3.891345 2.300531 3.906955 2.940723 2.940879 11 12 13 14 15 11 H 0.000000 12 H 4.837932 0.000000 13 C 2.182253 3.442042 0.000000 14 C 3.485813 2.209866 1.484790 0.000000 15 H 4.171688 2.554688 2.146888 1.107820 0.000000 16 H 4.155376 2.549576 2.140937 1.109355 1.765585 17 H 2.506127 4.386817 1.067316 2.243170 2.634297 18 O 4.347112 2.770653 4.161985 3.790711 4.121825 19 O 2.773471 4.343483 3.732101 4.224044 4.710907 20 C 3.931352 3.927217 4.478351 4.543043 5.047441 21 H 2.514515 4.265290 2.782221 3.410922 3.527670 22 H 4.265239 2.514407 3.365911 2.818488 2.630920 23 H 4.789201 4.785728 5.452814 5.515727 5.902992 24 H 4.043169 4.038821 4.679726 4.745801 5.438145 16 17 18 19 20 16 H 0.000000 17 H 2.613679 0.000000 18 O 4.644087 5.187257 0.000000 19 O 5.168606 4.550223 2.314478 0.000000 20 C 5.399133 5.446238 1.437944 1.438412 0.000000 21 H 4.482384 3.358508 3.124958 2.020563 3.117643 22 H 3.824259 4.224515 2.020018 3.123304 3.116319 23 H 6.415987 6.385913 2.054046 2.054277 1.099289 24 H 5.435462 5.660580 2.081920 2.081780 1.099082 21 22 23 24 21 H 0.000000 22 H 2.453522 0.000000 23 H 3.669240 3.668381 0.000000 24 H 3.877576 3.876488 1.859786 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671975 -0.680619 1.473209 2 6 0 0.781792 -1.277303 0.053445 3 6 0 0.724866 1.338096 -0.064807 4 6 0 0.644345 0.860762 1.407383 5 1 0 -0.241774 -1.066197 1.962140 6 1 0 1.520155 -1.024312 2.090364 7 1 0 -0.279429 1.256869 1.866451 8 1 0 1.486585 1.287408 1.979332 9 6 0 -0.417563 -0.811474 -0.806791 10 6 0 -0.456486 0.741521 -0.876117 11 1 0 0.692671 2.446954 -0.109507 12 1 0 0.804996 -2.384978 0.103568 13 6 0 1.966501 0.763419 -0.662041 14 6 0 2.059977 -0.717940 -0.624109 15 1 0 2.186537 -1.133409 -1.643243 16 1 0 2.961175 -1.034219 -0.059770 17 1 0 2.749020 1.372450 -1.056893 18 8 0 -1.677665 -1.195675 -0.210236 19 8 0 -1.732248 1.115983 -0.310574 20 6 0 -2.329972 -0.029645 0.321321 21 1 0 -0.492553 1.146497 -1.905848 22 1 0 -0.434251 -1.303983 -1.798525 23 1 0 -3.381366 -0.068215 0.002700 24 1 0 -2.165076 0.021779 1.406745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9489318 1.1576993 1.0566048 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 687.4124984677 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 9.28D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.149426796 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0095 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (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) (A) Beta Orbitals: 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) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.14731 -19.14692 -10.27686 -10.23961 -10.23918 Alpha occ. eigenvalues -- -10.19239 -10.19096 -10.18939 -10.18440 -10.18300 Alpha occ. eigenvalues -- -10.18227 -1.06582 -0.97928 -0.85951 -0.75210 Alpha occ. eigenvalues -- -0.74973 -0.74172 -0.63872 -0.61510 -0.60182 Alpha occ. eigenvalues -- -0.58812 -0.52273 -0.50640 -0.50319 -0.47503 Alpha occ. eigenvalues -- -0.45391 -0.44054 -0.43123 -0.40591 -0.40180 Alpha occ. eigenvalues -- -0.39165 -0.38542 -0.37708 -0.36586 -0.34823 Alpha occ. eigenvalues -- -0.32887 -0.32299 -0.30511 -0.29711 -0.26168 Alpha occ. eigenvalues -- -0.24713 -0.18004 Alpha virt. eigenvalues -- 0.07193 0.09386 0.10551 0.11743 0.12457 Alpha virt. eigenvalues -- 0.13416 0.14157 0.15526 0.15828 0.16718 Alpha virt. eigenvalues -- 0.17571 0.17965 0.18958 0.20065 0.20493 Alpha virt. eigenvalues -- 0.20792 0.22334 0.22602 0.23892 0.24039 Alpha virt. eigenvalues -- 0.25315 0.26306 0.29719 0.33227 0.36261 Alpha virt. eigenvalues -- 0.38866 0.49811 0.50216 0.52053 0.53286 Alpha virt. eigenvalues -- 0.54704 0.54822 0.55808 0.58335 0.59116 Alpha virt. eigenvalues -- 0.61330 0.63009 0.64380 0.65094 0.66545 Alpha virt. eigenvalues -- 0.66756 0.67610 0.69637 0.71568 0.75056 Alpha virt. eigenvalues -- 0.78153 0.79900 0.80855 0.81504 0.82807 Alpha virt. eigenvalues -- 0.83814 0.84330 0.85742 0.86494 0.87357 Alpha virt. eigenvalues -- 0.87991 0.89899 0.90411 0.92220 0.93402 Alpha virt. eigenvalues -- 0.93947 0.94625 0.95504 0.97083 0.97955 Alpha virt. eigenvalues -- 1.02864 1.04370 1.09817 1.12132 1.12939 Alpha virt. eigenvalues -- 1.18928 1.20934 1.24296 1.28297 1.33237 Alpha virt. eigenvalues -- 1.36240 1.36993 1.43701 1.48530 1.50891 Alpha virt. eigenvalues -- 1.54002 1.57628 1.61221 1.62171 1.65475 Alpha virt. eigenvalues -- 1.66005 1.70124 1.72068 1.74090 1.76315 Alpha virt. eigenvalues -- 1.78685 1.80863 1.83783 1.86060 1.87930 Alpha virt. eigenvalues -- 1.89590 1.93305 1.93943 1.95695 1.96865 Alpha virt. eigenvalues -- 1.98845 2.00479 2.03480 2.05548 2.07596 Alpha virt. eigenvalues -- 2.08462 2.10352 2.14790 2.16034 2.19332 Alpha virt. eigenvalues -- 2.20101 2.22647 2.24696 2.30499 2.31519 Alpha virt. eigenvalues -- 2.33095 2.37880 2.39494 2.41721 2.43880 Alpha virt. eigenvalues -- 2.44395 2.46552 2.49174 2.53814 2.60889 Alpha virt. eigenvalues -- 2.62061 2.66425 2.68240 2.70511 2.71852 Alpha virt. eigenvalues -- 2.73066 2.78719 2.79134 2.82392 2.86787 Alpha virt. eigenvalues -- 2.90520 2.91854 3.13275 4.00288 4.15626 Alpha virt. eigenvalues -- 4.16511 4.26231 4.29024 4.41785 4.44072 Alpha virt. eigenvalues -- 4.54739 4.57800 4.71655 4.99675 Beta occ. eigenvalues -- -19.14731 -19.14657 -10.27685 -10.23926 -10.23854 Beta occ. eigenvalues -- -10.19234 -10.19177 -10.19031 -10.18235 -10.18187 Beta occ. eigenvalues -- -10.17099 -1.06542 -0.97878 -0.85387 -0.75018 Beta occ. eigenvalues -- -0.74838 -0.72960 -0.63709 -0.61363 -0.59416 Beta occ. eigenvalues -- -0.58115 -0.52204 -0.50446 -0.49705 -0.47273 Beta occ. eigenvalues -- -0.45002 -0.43738 -0.42868 -0.40440 -0.39890 Beta occ. eigenvalues -- -0.38846 -0.38193 -0.37302 -0.36127 -0.34636 Beta occ. eigenvalues -- -0.32841 -0.32033 -0.30172 -0.29581 -0.25806 Beta occ. eigenvalues -- -0.24634 Beta virt. eigenvalues -- -0.03757 0.07277 0.09458 0.10723 0.12007 Beta virt. eigenvalues -- 0.12605 0.13639 0.14320 0.15908 0.16158 Beta virt. eigenvalues -- 0.16890 0.17813 0.18268 0.19012 0.20198 Beta virt. eigenvalues -- 0.20751 0.21040 0.22426 0.22738 0.24032 Beta virt. eigenvalues -- 0.24248 0.25401 0.26818 0.30030 0.33612 Beta virt. eigenvalues -- 0.37111 0.39091 0.49971 0.50405 0.52401 Beta virt. eigenvalues -- 0.53471 0.54780 0.55463 0.56544 0.58770 Beta virt. eigenvalues -- 0.60907 0.61569 0.63557 0.64747 0.65682 Beta virt. eigenvalues -- 0.67136 0.67692 0.68440 0.70078 0.72220 Beta virt. eigenvalues -- 0.75513 0.78433 0.80101 0.81071 0.81782 Beta virt. eigenvalues -- 0.82950 0.83868 0.84626 0.85919 0.86595 Beta virt. eigenvalues -- 0.87791 0.88206 0.90389 0.90802 0.92558 Beta virt. eigenvalues -- 0.93574 0.94133 0.94839 0.95742 0.97347 Beta virt. eigenvalues -- 0.98315 1.03009 1.04509 1.10124 1.12389 Beta virt. eigenvalues -- 1.13141 1.19310 1.21291 1.24832 1.28653 Beta virt. eigenvalues -- 1.33446 1.36437 1.37132 1.43792 1.48703 Beta virt. eigenvalues -- 1.51414 1.54267 1.58012 1.61631 1.62686 Beta virt. eigenvalues -- 1.65941 1.66950 1.70410 1.72454 1.74371 Beta virt. eigenvalues -- 1.76446 1.78795 1.81403 1.84581 1.86228 Beta virt. eigenvalues -- 1.89054 1.90440 1.93538 1.94549 1.95863 Beta virt. eigenvalues -- 1.96962 1.99419 2.00607 2.03738 2.06100 Beta virt. eigenvalues -- 2.08378 2.08536 2.10735 2.15513 2.16475 Beta virt. eigenvalues -- 2.20212 2.20551 2.22978 2.25195 2.31611 Beta virt. eigenvalues -- 2.32069 2.33374 2.38637 2.39797 2.42394 Beta virt. eigenvalues -- 2.43956 2.44742 2.46688 2.50536 2.54333 Beta virt. eigenvalues -- 2.60929 2.62478 2.66493 2.68525 2.70842 Beta virt. eigenvalues -- 2.72215 2.73455 2.78768 2.79651 2.82505 Beta virt. eigenvalues -- 2.86964 2.90768 2.91962 3.13339 4.00408 Beta virt. eigenvalues -- 4.16070 4.16573 4.26830 4.29741 4.41849 Beta virt. eigenvalues -- 4.44882 4.55232 4.58067 4.71743 4.99739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087071 0.355567 -0.041147 0.347493 0.368204 0.367118 2 C 0.355567 5.045860 0.014574 -0.042746 -0.033562 -0.031081 3 C -0.041147 0.014574 5.008819 0.348665 0.001986 0.001959 4 C 0.347493 -0.042746 0.348665 5.119090 -0.034576 -0.032259 5 H 0.368204 -0.033562 0.001986 -0.034576 0.586372 -0.034869 6 H 0.367118 -0.031081 0.001959 -0.032259 -0.034869 0.599670 7 H -0.034152 0.002028 -0.033263 0.357691 -0.012563 0.004014 8 H -0.031476 0.001883 -0.030699 0.366181 0.004189 -0.011795 9 C -0.028738 0.350705 -0.049838 -0.020392 -0.009534 0.004563 10 C -0.020632 -0.046764 0.349030 -0.031942 0.002014 0.000089 11 H 0.005149 -0.000201 0.370716 -0.041157 -0.000128 -0.000149 12 H -0.040412 0.371608 0.000095 0.005141 -0.001943 -0.002527 13 C -0.020525 -0.049216 0.360123 -0.048194 0.000172 0.000364 14 C -0.031858 0.327600 -0.052031 -0.021063 0.005394 -0.006060 15 H 0.005381 -0.033754 0.002193 -0.000090 -0.000161 -0.000026 16 H -0.006358 -0.025568 0.001744 0.001003 -0.000089 0.004603 17 H -0.000020 0.003878 -0.033450 0.003307 0.000015 -0.000005 18 O -0.000975 -0.048696 -0.000322 0.000323 0.009711 0.000167 19 O 0.000397 -0.000409 -0.046891 -0.000659 -0.000244 -0.000012 20 C 0.000614 0.000728 0.000671 0.000457 -0.000646 0.000032 21 H -0.000050 0.003252 -0.057045 0.005851 -0.000024 0.000010 22 H 0.005781 -0.057038 0.003479 -0.000108 0.000217 -0.000138 23 H 0.000134 -0.000393 -0.000382 0.000119 0.000151 -0.000001 24 H -0.001075 0.002642 0.002407 -0.000766 0.000185 -0.000005 7 8 9 10 11 12 1 C -0.034152 -0.031476 -0.028738 -0.020632 0.005149 -0.040412 2 C 0.002028 0.001883 0.350705 -0.046764 -0.000201 0.371608 3 C -0.033263 -0.030699 -0.049838 0.349030 0.370716 0.000095 4 C 0.357691 0.366181 -0.020392 -0.031942 -0.041157 0.005141 5 H -0.012563 0.004189 -0.009534 0.002014 -0.000128 -0.001943 6 H 0.004014 -0.011795 0.004563 0.000089 -0.000149 -0.002527 7 H 0.596207 -0.034334 0.001901 -0.007987 -0.001633 -0.000127 8 H -0.034334 0.596215 0.000122 0.004553 -0.002354 -0.000151 9 C 0.001901 0.000122 4.892637 0.323368 0.005182 -0.035583 10 C -0.007987 0.004553 0.323368 4.924690 -0.036332 0.005102 11 H -0.001633 -0.002354 0.005182 -0.036332 0.612052 0.000005 12 H -0.000127 -0.000151 -0.035583 0.005102 0.000005 0.609511 13 C 0.006669 -0.002628 -0.009400 -0.048313 -0.034858 0.005080 14 C 0.000064 0.000788 -0.035769 -0.013387 0.005985 -0.035920 15 H 0.000019 0.000013 -0.004743 0.000346 -0.000137 -0.002645 16 H -0.000012 -0.000168 0.003993 0.000163 -0.000144 -0.002464 17 H -0.000185 0.000600 0.000099 0.002388 -0.006272 -0.000119 18 O -0.000178 -0.000015 0.230725 -0.032619 -0.000066 0.000460 19 O 0.009252 0.000147 -0.032346 0.215637 0.000841 -0.000062 20 C -0.000507 0.000029 -0.054433 -0.053374 -0.000367 -0.000370 21 H 0.000178 -0.000138 -0.034116 0.369960 -0.004905 -0.000138 22 H -0.000013 0.000010 0.370599 -0.035410 -0.000130 -0.004793 23 H 0.000151 -0.000001 0.002971 0.002763 -0.000002 -0.000004 24 H -0.000068 0.000005 0.002080 0.002537 0.000074 0.000085 13 14 15 16 17 18 1 C -0.020525 -0.031858 0.005381 -0.006358 -0.000020 -0.000975 2 C -0.049216 0.327600 -0.033754 -0.025568 0.003878 -0.048696 3 C 0.360123 -0.052031 0.002193 0.001744 -0.033450 -0.000322 4 C -0.048194 -0.021063 -0.000090 0.001003 0.003307 0.000323 5 H 0.000172 0.005394 -0.000161 -0.000089 0.000015 0.009711 6 H 0.000364 -0.006060 -0.000026 0.004603 -0.000005 0.000167 7 H 0.006669 0.000064 0.000019 -0.000012 -0.000185 -0.000178 8 H -0.002628 0.000788 0.000013 -0.000168 0.000600 -0.000015 9 C -0.009400 -0.035769 -0.004743 0.003993 0.000099 0.230725 10 C -0.048313 -0.013387 0.000346 0.000163 0.002388 -0.032619 11 H -0.034858 0.005985 -0.000137 -0.000144 -0.006272 -0.000066 12 H 0.005080 -0.035920 -0.002645 -0.002464 -0.000119 0.000460 13 C 5.305821 0.376287 -0.044772 -0.043292 0.366625 0.000382 14 C 0.376287 5.100692 0.360079 0.355481 -0.044789 0.002816 15 H -0.044772 0.360079 0.613867 -0.041810 -0.001007 0.000015 16 H -0.043292 0.355481 -0.041810 0.609699 -0.001103 -0.000058 17 H 0.366625 -0.044789 -0.001007 -0.001103 0.578861 0.000002 18 O 0.000382 0.002816 0.000015 -0.000058 0.000002 8.278033 19 O 0.003434 0.000362 -0.000005 0.000002 -0.000054 -0.046618 20 C -0.000139 -0.000119 0.000002 0.000003 0.000001 0.255207 21 H 0.005052 -0.000222 -0.000059 0.000031 0.000211 0.002370 22 H -0.000864 0.000971 0.004936 -0.000254 0.000010 -0.043167 23 H 0.000013 0.000013 0.000000 0.000000 0.000000 -0.034350 24 H -0.000097 -0.000129 -0.000002 0.000002 0.000001 -0.052452 19 20 21 22 23 24 1 C 0.000397 0.000614 -0.000050 0.005781 0.000134 -0.001075 2 C -0.000409 0.000728 0.003252 -0.057038 -0.000393 0.002642 3 C -0.046891 0.000671 -0.057045 0.003479 -0.000382 0.002407 4 C -0.000659 0.000457 0.005851 -0.000108 0.000119 -0.000766 5 H -0.000244 -0.000646 -0.000024 0.000217 0.000151 0.000185 6 H -0.000012 0.000032 0.000010 -0.000138 -0.000001 -0.000005 7 H 0.009252 -0.000507 0.000178 -0.000013 0.000151 -0.000068 8 H 0.000147 0.000029 -0.000138 0.000010 -0.000001 0.000005 9 C -0.032346 -0.054433 -0.034116 0.370599 0.002971 0.002080 10 C 0.215637 -0.053374 0.369960 -0.035410 0.002763 0.002537 11 H 0.000841 -0.000367 -0.004905 -0.000130 -0.000002 0.000074 12 H -0.000062 -0.000370 -0.000138 -0.004793 -0.000004 0.000085 13 C 0.003434 -0.000139 0.005052 -0.000864 0.000013 -0.000097 14 C 0.000362 -0.000119 -0.000222 0.000971 0.000013 -0.000129 15 H -0.000005 0.000002 -0.000059 0.004936 0.000000 -0.000002 16 H 0.000002 0.000003 0.000031 -0.000254 0.000000 0.000002 17 H -0.000054 0.000001 0.000211 0.000010 0.000000 0.000001 18 O -0.046618 0.255207 0.002370 -0.043167 -0.034350 -0.052452 19 O 8.288471 0.255008 -0.042786 0.002239 -0.034157 -0.052529 20 C 0.255008 4.660528 0.005795 0.005863 0.371386 0.347873 21 H -0.042786 0.005795 0.611839 -0.006164 0.000182 -0.000554 22 H 0.002239 0.005863 -0.006164 0.616506 0.000183 -0.000560 23 H -0.034157 0.371386 0.000182 0.000183 0.604492 -0.062445 24 H -0.052529 0.347873 -0.000554 -0.000560 -0.062445 0.684237 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000721 -0.000287 0.001691 -0.003569 0.000283 -0.000523 2 C -0.000287 0.000541 0.001340 0.000197 0.000144 0.000214 3 C 0.001691 0.001340 -0.058943 0.007767 -0.000041 -0.000050 4 C -0.003569 0.000197 0.007767 0.091181 0.000096 0.000426 5 H 0.000283 0.000144 -0.000041 0.000096 -0.000441 -0.000008 6 H -0.000523 0.000214 -0.000050 0.000426 -0.000008 0.000668 7 H -0.000408 -0.000090 -0.000823 -0.013018 -0.000145 -0.000209 8 H 0.000537 -0.000039 -0.000077 -0.005091 -0.000039 -0.000176 9 C -0.000831 -0.000613 0.000468 0.000730 0.000009 0.000040 10 C 0.000419 0.000446 0.016281 -0.016051 -0.000025 -0.000038 11 H 0.000010 -0.000001 0.002346 -0.000612 0.000000 0.000000 12 H 0.000283 -0.000062 -0.000091 0.000023 -0.000021 0.000015 13 C 0.002799 -0.005321 -0.037992 -0.031976 -0.000031 -0.000726 14 C 0.000243 0.005399 -0.003113 0.001149 -0.000025 0.000074 15 H 0.000663 0.000388 0.000987 -0.000579 -0.000002 -0.000062 16 H -0.002312 0.000381 -0.000435 0.001663 0.000001 0.000651 17 H -0.000020 0.000000 0.000201 -0.000065 0.000000 -0.000002 18 O -0.000011 0.000060 -0.000044 0.000002 0.000019 -0.000001 19 O -0.000023 -0.000102 -0.001512 0.003201 0.000005 0.000003 20 C 0.000020 0.000018 -0.000043 -0.000079 0.000021 0.000003 21 H -0.000037 -0.000138 -0.001151 0.000659 0.000000 0.000001 22 H 0.000078 0.000502 0.000129 -0.000097 0.000001 -0.000003 23 H 0.000002 -0.000005 0.000002 0.000015 0.000001 0.000000 24 H -0.000041 0.000008 0.000001 -0.000195 0.000007 -0.000005 7 8 9 10 11 12 1 C -0.000408 0.000537 -0.000831 0.000419 0.000010 0.000283 2 C -0.000090 -0.000039 -0.000613 0.000446 -0.000001 -0.000062 3 C -0.000823 -0.000077 0.000468 0.016281 0.002346 -0.000091 4 C -0.013018 -0.005091 0.000730 -0.016051 -0.000612 0.000023 5 H -0.000145 -0.000039 0.000009 -0.000025 0.000000 -0.000021 6 H -0.000209 -0.000176 0.000040 -0.000038 0.000000 0.000015 7 H 0.020668 0.002015 -0.000073 0.003425 0.000080 -0.000002 8 H 0.002015 -0.001595 -0.000025 0.000324 0.000027 0.000002 9 C -0.000073 -0.000025 -0.000917 -0.002151 0.000000 0.000233 10 C 0.003425 0.000324 -0.002151 0.081379 -0.000241 0.000039 11 H 0.000080 0.000027 0.000000 -0.000241 0.001393 0.000000 12 H -0.000002 0.000002 0.000233 0.000039 0.000000 -0.001989 13 C 0.001894 0.004016 0.002219 -0.021854 -0.001787 0.000177 14 C -0.000068 -0.000066 0.000125 0.000831 -0.000040 0.000237 15 H 0.000017 0.000026 -0.001926 0.000488 0.000002 0.000101 16 H -0.000064 -0.000254 0.000531 -0.000243 -0.000003 0.000063 17 H 0.000004 -0.000032 -0.000019 0.000034 0.000388 0.000005 18 O 0.000019 0.000000 0.000305 0.000018 0.000000 -0.000016 19 O -0.001887 -0.000041 0.000385 -0.018945 0.000012 -0.000001 20 C -0.000011 -0.000001 0.000127 0.001361 -0.000002 -0.000002 21 H -0.000109 -0.000011 0.000704 -0.008968 0.000000 0.000001 22 H 0.000013 0.000001 -0.001330 0.000340 0.000001 0.000023 23 H -0.000034 0.000000 0.000004 -0.000225 0.000000 0.000000 24 H 0.000446 0.000008 -0.000039 0.000349 0.000000 0.000001 13 14 15 16 17 18 1 C 0.002799 0.000243 0.000663 -0.002312 -0.000020 -0.000011 2 C -0.005321 0.005399 0.000388 0.000381 0.000000 0.000060 3 C -0.037992 -0.003113 0.000987 -0.000435 0.000201 -0.000044 4 C -0.031976 0.001149 -0.000579 0.001663 -0.000065 0.000002 5 H -0.000031 -0.000025 -0.000002 0.000001 0.000000 0.000019 6 H -0.000726 0.000074 -0.000062 0.000651 -0.000002 -0.000001 7 H 0.001894 -0.000068 0.000017 -0.000064 0.000004 0.000019 8 H 0.004016 -0.000066 0.000026 -0.000254 -0.000032 0.000000 9 C 0.002219 0.000125 -0.001926 0.000531 -0.000019 0.000305 10 C -0.021854 0.000831 0.000488 -0.000243 0.000034 0.000018 11 H -0.001787 -0.000040 0.000002 -0.000003 0.000388 0.000000 12 H 0.000177 0.000237 0.000101 0.000063 0.000005 -0.000016 13 C 1.180503 -0.030601 -0.025724 -0.025290 -0.001768 0.000021 14 C -0.030601 -0.075812 0.009073 0.010269 0.000962 -0.000025 15 H -0.025724 0.009073 0.081760 -0.019348 0.000156 -0.000007 16 H -0.025290 0.010269 -0.019348 0.081056 0.000053 0.000000 17 H -0.001768 0.000962 0.000156 0.000053 -0.049473 0.000000 18 O 0.000021 -0.000025 -0.000007 0.000000 0.000000 -0.000003 19 O 0.001152 -0.000034 -0.000017 0.000004 0.000000 0.000010 20 C -0.000047 -0.000004 0.000001 0.000000 0.000000 -0.000221 21 H 0.006578 -0.000079 -0.000318 0.000034 -0.000038 0.000022 22 H -0.001229 0.000070 0.001074 -0.000104 -0.000002 -0.000208 23 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000082 24 H -0.000006 0.000002 0.000001 -0.000001 0.000000 0.000102 19 20 21 22 23 24 1 C -0.000023 0.000020 -0.000037 0.000078 0.000002 -0.000041 2 C -0.000102 0.000018 -0.000138 0.000502 -0.000005 0.000008 3 C -0.001512 -0.000043 -0.001151 0.000129 0.000002 0.000001 4 C 0.003201 -0.000079 0.000659 -0.000097 0.000015 -0.000195 5 H 0.000005 0.000021 0.000000 0.000001 0.000001 0.000007 6 H 0.000003 0.000003 0.000001 -0.000003 0.000000 -0.000005 7 H -0.001887 -0.000011 -0.000109 0.000013 -0.000034 0.000446 8 H -0.000041 -0.000001 -0.000011 0.000001 0.000000 0.000008 9 C 0.000385 0.000127 0.000704 -0.001330 0.000004 -0.000039 10 C -0.018945 0.001361 -0.008968 0.000340 -0.000225 0.000349 11 H 0.000012 -0.000002 0.000000 0.000001 0.000000 0.000000 12 H -0.000001 -0.000002 0.000001 0.000023 0.000000 0.000001 13 C 0.001152 -0.000047 0.006578 -0.001229 0.000003 -0.000006 14 C -0.000034 -0.000004 -0.000079 0.000070 0.000000 0.000002 15 H -0.000017 0.000001 -0.000318 0.001074 0.000000 0.000001 16 H 0.000004 0.000000 0.000034 -0.000104 0.000000 -0.000001 17 H 0.000000 0.000000 -0.000038 -0.000002 0.000000 0.000000 18 O 0.000010 -0.000221 0.000022 -0.000208 -0.000082 0.000102 19 O 0.025436 -0.001184 0.002458 -0.000194 0.000055 -0.000284 20 C -0.001184 0.001389 -0.000217 0.000025 0.000038 -0.000169 21 H 0.002458 -0.000217 0.001827 -0.000487 0.000029 -0.000013 22 H -0.000194 0.000025 -0.000487 0.002716 -0.000018 0.000009 23 H 0.000055 0.000038 0.000029 -0.000018 0.000705 -0.000117 24 H -0.000284 -0.000169 -0.000013 0.000009 -0.000117 -0.000019 Mulliken charges and spin densities: 1 2 1 C -0.285492 -0.001757 2 C -0.110895 0.002980 3 C -0.121391 -0.073103 4 C -0.281370 0.035777 5 H 0.149728 -0.000193 6 H 0.136336 0.000292 7 H 0.146846 0.011638 8 H 0.139023 -0.000491 9 C 0.125948 -0.002044 10 C 0.124120 0.036992 11 H 0.128830 0.001570 12 H 0.130170 -0.000979 13 C -0.127723 1.015011 14 C -0.295183 -0.081436 15 H 0.142358 0.046754 16 H 0.144597 0.046653 17 H 0.131008 -0.049616 18 O -0.520697 -0.000043 19 O -0.519019 0.008497 20 C 0.205761 0.001025 21 H 0.141469 0.000747 22 H 0.137847 0.001309 23 H 0.149178 0.000372 24 H 0.128552 0.000047 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000572 -0.001659 2 C 0.019275 0.002001 3 C 0.007439 -0.071533 4 C 0.004499 0.046924 9 C 0.263795 -0.000735 10 C 0.265589 0.037739 13 C 0.003285 0.965395 14 C -0.008228 0.011971 18 O -0.520697 -0.000043 19 O -0.519019 0.008497 20 C 0.483490 0.001443 Electronic spatial extent (au): = 1366.1560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4541 Y= -0.0597 Z= 0.1222 Tot= 1.4605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3323 YY= -68.7799 ZZ= -63.7940 XY= -0.1079 XZ= -1.7406 YZ= 0.2158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6364 YY= -2.8112 ZZ= 2.1748 XY= -0.1079 XZ= -1.7406 YZ= 0.2158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7584 YYY= 1.1700 ZZZ= -4.2045 XYY= 6.6751 XXY= -0.4912 XXZ= 4.0265 XZZ= -5.9441 YZZ= -0.8109 YYZ= -1.7299 XYZ= -0.8363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.2230 YYYY= -467.4652 ZZZZ= -391.9770 XXXY= 3.7108 XXXZ= -6.6010 YYYX= 1.3543 YYYZ= -1.1693 ZZZX= 5.5019 ZZZY= 1.0972 XXYY= -249.5556 XXZZ= -216.7997 YYZZ= -141.7503 XXYZ= -2.0023 YYXZ= -1.7081 ZZXY= -0.3069 N-N= 6.874124984677D+02 E-N=-2.541171148001D+03 KE= 4.964143652974D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00202 -2.27164 -0.81058 -0.75774 2 C(13) 0.00093 1.04098 0.37145 0.34723 3 C(13) -0.02333 -26.22380 -9.35730 -8.74732 4 C(13) 0.04743 53.31715 19.02488 17.78469 5 H(1) 0.00001 0.05544 0.01978 0.01849 6 H(1) 0.00010 0.44593 0.15912 0.14875 7 H(1) 0.00417 18.66030 6.65846 6.22441 8 H(1) -0.00055 -2.46669 -0.88018 -0.82280 9 C(13) -0.00175 -1.96433 -0.70092 -0.65523 10 C(13) 0.05747 64.61130 23.05492 21.55201 11 H(1) 0.00049 2.20460 0.78666 0.73538 12 H(1) -0.00045 -1.99003 -0.71009 -0.66380 13 C(13) 0.11094 124.71533 44.50153 41.60056 14 C(13) -0.02651 -29.80245 -10.63425 -9.94103 15 H(1) 0.02432 108.71871 38.79354 36.26466 16 H(1) 0.02413 107.84105 38.48037 35.97190 17 H(1) -0.01504 -67.22593 -23.98788 -22.42416 18 O(17) 0.00006 -0.03426 -0.01222 -0.01143 19 O(17) 0.01249 -7.57143 -2.70167 -2.52556 20 C(13) -0.00014 -0.15328 -0.05470 -0.05113 21 H(1) -0.00076 -3.41529 -1.21866 -1.13922 22 H(1) 0.00046 2.06375 0.73640 0.68839 23 H(1) 0.00020 0.89285 0.31859 0.29782 24 H(1) -0.00006 -0.27665 -0.09872 -0.09228 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000951 -0.000618 0.001570 2 Atom -0.001968 0.006049 -0.004081 3 Atom 0.003755 -0.011903 0.008149 4 Atom -0.019507 -0.026123 0.045630 5 Atom -0.000248 -0.000104 0.000352 6 Atom -0.003239 -0.000026 0.003265 7 Atom 0.002936 -0.004391 0.001455 8 Atom -0.004186 -0.009084 0.013270 9 Atom 0.005184 -0.000115 -0.005069 10 Atom 0.020262 -0.011012 -0.009250 11 Atom 0.000150 0.005202 -0.005352 12 Atom -0.001592 0.004050 -0.002459 13 Atom -0.233895 -0.522325 0.756221 14 Atom -0.012611 0.014636 -0.002026 15 Atom -0.009063 0.012961 -0.003898 16 Atom -0.002864 0.011096 -0.008232 17 Atom 0.020114 -0.023654 0.003540 18 Atom 0.000465 -0.000610 0.000145 19 Atom 0.051700 -0.026090 -0.025610 20 Atom 0.002293 -0.000734 -0.001559 21 Atom 0.008087 -0.008560 0.000474 22 Atom 0.002207 0.000814 -0.003021 23 Atom 0.001912 -0.000906 -0.001006 24 Atom 0.001891 -0.001453 -0.000438 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003065 -0.005481 -0.005161 2 Atom 0.007747 -0.002899 -0.004235 3 Atom -0.008197 -0.000968 0.006129 4 Atom 0.007620 -0.028711 -0.020322 5 Atom 0.001958 -0.002456 -0.002294 6 Atom 0.000600 -0.001865 -0.004985 7 Atom -0.003036 -0.005851 0.001209 8 Atom -0.000108 -0.000557 0.004921 9 Atom 0.006830 -0.000696 -0.000098 10 Atom 0.021917 0.023120 0.014440 11 Atom -0.011551 -0.003045 0.005004 12 Atom 0.003034 -0.000868 -0.001909 13 Atom 0.027780 0.610495 0.059151 14 Atom -0.002054 0.005985 -0.001128 15 Atom -0.003535 -0.001740 0.009056 16 Atom -0.009582 0.003265 -0.004516 17 Atom 0.061415 -0.013672 -0.028124 18 Atom 0.002119 -0.001560 -0.000448 19 Atom -0.003597 0.016033 -0.002957 20 Atom 0.002255 -0.001826 -0.001655 21 Atom -0.003141 0.007535 -0.001147 22 Atom 0.004548 0.001950 0.002094 23 Atom 0.000642 -0.000241 -0.000190 24 Atom 0.001003 -0.001499 -0.000434 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -0.758 -0.271 -0.253 0.5903 0.3740 0.7153 1 C(13) Bbb -0.0038 -0.511 -0.182 -0.170 -0.6227 0.7748 0.1089 Bcc 0.0095 1.269 0.453 0.423 -0.5135 -0.5097 0.6903 Baa -0.0067 -0.905 -0.323 -0.302 0.8644 -0.4474 0.2294 2 C(13) Bbb -0.0056 -0.753 -0.269 -0.251 -0.0534 0.3720 0.9267 Bcc 0.0124 1.659 0.592 0.553 0.4999 0.8133 -0.2976 Baa -0.0165 -2.221 -0.792 -0.741 0.3572 0.9097 -0.2117 3 C(13) Bbb 0.0049 0.657 0.235 0.219 0.7978 -0.1793 0.5756 Bcc 0.0117 1.563 0.558 0.521 -0.4857 0.3745 0.7898 Baa -0.0315 -4.224 -1.507 -1.409 -0.0406 0.9698 0.2405 4 C(13) Bbb -0.0304 -4.073 -1.453 -1.359 0.9384 -0.0457 0.3424 Bcc 0.0618 8.297 2.961 2.768 -0.3430 -0.2396 0.9083 Baa -0.0024 -1.296 -0.462 -0.432 0.6977 0.1108 0.7077 5 H(1) Bbb -0.0021 -1.106 -0.395 -0.369 -0.4575 0.8292 0.3212 Bcc 0.0045 2.401 0.857 0.801 -0.5513 -0.5479 0.6292 Baa -0.0042 -2.241 -0.800 -0.747 0.6795 0.5203 0.5173 6 H(1) Bbb -0.0030 -1.602 -0.572 -0.534 0.7122 -0.6371 -0.2948 Bcc 0.0072 3.843 1.371 1.282 -0.1762 -0.5687 0.8034 Baa -0.0057 -3.035 -1.083 -1.012 0.4585 0.8583 0.2303 7 H(1) Bbb -0.0031 -1.669 -0.595 -0.557 0.4869 -0.4594 0.7429 Bcc 0.0088 4.703 1.678 1.569 0.7435 -0.2285 -0.6285 Baa -0.0101 -5.399 -1.927 -1.801 -0.0016 0.9786 -0.2059 8 H(1) Bbb -0.0042 -2.242 -0.800 -0.748 0.9995 0.0078 0.0297 Bcc 0.0143 7.642 2.727 2.549 -0.0307 0.2058 0.9781 Baa -0.0053 -0.710 -0.253 -0.237 0.3283 -0.4172 0.8474 9 C(13) Bbb -0.0046 -0.617 -0.220 -0.206 -0.4602 0.7129 0.5292 Bcc 0.0099 1.327 0.473 0.443 0.8249 0.5637 -0.0421 Baa -0.0246 -3.301 -1.178 -1.101 -0.0122 0.7374 -0.6753 10 C(13) Bbb -0.0205 -2.756 -0.983 -0.919 0.6153 -0.5268 -0.5864 Bcc 0.0451 6.057 2.161 2.020 0.7882 0.4227 0.4473 Baa -0.0094 -5.001 -1.784 -1.668 0.7028 0.6535 -0.2811 11 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 0.3838 -0.0157 0.9233 Bcc 0.0161 8.577 3.060 2.861 -0.5989 0.7568 0.2619 Baa -0.0030 -1.599 -0.571 -0.533 0.4217 0.0634 0.9045 12 H(1) Bbb -0.0029 -1.548 -0.552 -0.516 0.8194 -0.4538 -0.3502 Bcc 0.0059 3.147 1.123 1.050 0.3882 0.8889 -0.2433 Baa -0.5253 -70.493 -25.154 -23.514 0.5296 0.7974 -0.2891 13 C(13) Bbb -0.5246 -70.390 -25.117 -23.480 0.7313 -0.6020 -0.3208 Bcc 1.0499 140.883 50.271 46.993 0.4298 0.0415 0.9020 Baa -0.0154 -2.063 -0.736 -0.688 0.9129 0.0472 -0.4053 14 C(13) Bbb 0.0004 0.057 0.020 0.019 0.3968 0.1295 0.9087 Bcc 0.0149 2.006 0.716 0.669 -0.0954 0.9905 -0.0995 Baa -0.0097 -5.156 -1.840 -1.720 0.9843 0.0940 0.1494 15 H(1) Bbb -0.0078 -4.174 -1.489 -1.392 -0.0982 -0.4115 0.9061 Bcc 0.0175 9.330 3.329 3.112 -0.1466 0.9065 0.3958 Baa -0.0098 -5.216 -1.861 -1.740 -0.4286 -0.0013 0.9035 16 H(1) Bbb -0.0074 -3.943 -1.407 -1.315 0.7837 0.4972 0.3725 Bcc 0.0172 9.159 3.268 3.055 -0.4497 0.8677 -0.2121 Baa -0.0703 -37.514 -13.386 -12.513 -0.5261 0.8226 0.2159 17 H(1) Bbb -0.0040 -2.115 -0.755 -0.706 0.4253 0.0346 0.9044 Bcc 0.0743 39.629 14.141 13.219 0.7365 0.5676 -0.3680 Baa -0.0024 0.176 0.063 0.059 -0.6597 0.6983 -0.2776 18 O(17) Bbb -0.0005 0.037 0.013 0.012 0.2001 0.5193 0.8308 Bcc 0.0029 -0.213 -0.076 -0.071 0.7244 0.4926 -0.4823 Baa -0.0301 2.176 0.777 0.726 -0.1451 0.5016 0.8529 19 O(17) Bbb -0.0250 1.811 0.646 0.604 0.1416 0.8636 -0.4838 Bcc 0.0551 -3.987 -1.423 -1.330 0.9792 -0.0505 0.1964 Baa -0.0029 -0.383 -0.137 -0.128 0.0189 0.6028 0.7977 20 C(13) Bbb -0.0016 -0.215 -0.077 -0.072 -0.5971 0.6468 -0.4745 Bcc 0.0045 0.598 0.213 0.199 0.8019 0.4673 -0.3722 Baa -0.0091 -4.877 -1.740 -1.627 0.1941 0.9804 -0.0352 21 H(1) Bbb -0.0041 -2.174 -0.776 -0.725 -0.4979 0.1293 0.8575 Bcc 0.0132 7.051 2.516 2.352 0.8452 -0.1489 0.5132 Baa -0.0039 -2.104 -0.751 -0.702 0.0257 -0.4232 0.9057 22 H(1) Bbb -0.0030 -1.590 -0.568 -0.531 0.6896 -0.6484 -0.3226 Bcc 0.0069 3.695 1.318 1.232 0.7237 0.6329 0.2752 Baa -0.0012 -0.626 -0.223 -0.209 -0.0969 0.7221 0.6850 23 H(1) Bbb -0.0009 -0.482 -0.172 -0.161 0.2118 -0.6575 0.7231 Bcc 0.0021 1.107 0.395 0.369 0.9725 0.2151 -0.0893 Baa -0.0017 -0.924 -0.330 -0.308 -0.2563 0.9662 0.0272 24 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.4159 0.0848 0.9055 Bcc 0.0029 1.547 0.552 0.516 0.8726 0.2433 -0.4236 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003203868 -0.008918218 0.005441532 2 6 0.003269141 -0.003903235 -0.005125248 3 6 0.000991015 0.007731064 -0.003570872 4 6 -0.005037420 0.009658306 0.007737089 5 1 0.006263627 0.000999918 -0.003352988 6 1 -0.003207085 -0.000015725 -0.004040046 7 1 0.004983005 -0.001000502 -0.002329480 8 1 -0.004146718 -0.000611883 -0.004286597 9 6 -0.011267271 -0.008872020 0.004139984 10 6 -0.014061187 0.008847143 0.002633730 11 1 0.000417019 -0.010051601 -0.000782370 12 1 -0.000539657 0.008746751 -0.001439635 13 6 -0.006778321 0.002686427 0.001957759 14 6 0.005054342 -0.009522557 0.001058423 15 1 -0.000289330 -0.001227164 0.002560811 16 1 -0.002940844 -0.001624028 -0.002314977 17 1 0.010077163 0.006792006 -0.005097213 18 8 -0.002852294 0.012749845 0.003764967 19 8 -0.003924130 -0.013074865 0.005500446 20 6 0.019438583 -0.000136795 -0.023621001 21 1 0.007104826 -0.005573124 0.006534087 22 1 0.006891394 0.006157107 0.005263932 23 1 0.001276150 0.000380503 0.009366065 24 1 -0.007518139 -0.000217353 0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.023621001 RMS 0.006819943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013470019 RMS 0.003124842 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00346 0.00594 0.00911 0.00923 0.01259 Eigenvalues --- 0.01870 0.02684 0.03049 0.03458 0.03506 Eigenvalues --- 0.03943 0.04122 0.04391 0.04690 0.04807 Eigenvalues --- 0.04910 0.05303 0.05447 0.05698 0.06851 Eigenvalues --- 0.07073 0.07548 0.07722 0.07902 0.07920 Eigenvalues --- 0.08108 0.08249 0.08636 0.08962 0.09062 Eigenvalues --- 0.09946 0.10110 0.10510 0.11507 0.11961 Eigenvalues --- 0.12131 0.15977 0.16615 0.18627 0.20795 Eigenvalues --- 0.23776 0.24367 0.25214 0.26041 0.26427 Eigenvalues --- 0.27435 0.28010 0.30684 0.32576 0.32645 Eigenvalues --- 0.32668 0.32701 0.32832 0.32875 0.32910 Eigenvalues --- 0.33055 0.33136 0.33258 0.33263 0.33761 Eigenvalues --- 0.33784 0.35974 0.36298 0.37571 0.38959 Eigenvalues --- 0.39354 RFO step: Lambda=-8.31529962D-03 EMin= 3.46125299D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02567890 RMS(Int)= 0.00063863 Iteration 2 RMS(Cart)= 0.00059904 RMS(Int)= 0.00028641 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00028641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91767 -0.00147 0.00000 -0.00417 -0.00424 2.91343 R2 2.91591 0.00726 0.00000 0.02739 0.02715 2.94306 R3 2.08955 -0.00701 0.00000 -0.02068 -0.02068 2.06887 R4 2.08591 -0.00472 0.00000 -0.01384 -0.01384 2.07207 R5 2.92478 -0.00289 0.00000 -0.01133 -0.01119 2.91359 R6 2.09580 -0.00881 0.00000 -0.02628 -0.02628 2.06952 R7 2.93104 -0.00106 0.00000 -0.00799 -0.00800 2.92304 R8 2.92857 0.00049 0.00000 0.00249 0.00240 2.93097 R9 2.93347 -0.00113 0.00000 -0.00508 -0.00498 2.92849 R10 2.09802 -0.01002 0.00000 -0.02999 -0.02999 2.06803 R11 2.82108 0.00440 0.00000 0.01706 0.01700 2.83807 R12 2.08813 -0.00549 0.00000 -0.01617 -0.01617 2.07196 R13 2.08600 -0.00562 0.00000 -0.01649 -0.01649 2.06951 R14 2.93858 -0.00127 0.00000 -0.00691 -0.00669 2.93188 R15 2.73282 -0.00537 0.00000 -0.01357 -0.01360 2.71923 R16 2.09272 -0.00756 0.00000 -0.02242 -0.02242 2.07030 R17 2.73040 -0.00417 0.00000 -0.01008 -0.01014 2.72026 R18 2.09210 -0.00835 0.00000 -0.02474 -0.02474 2.06736 R19 2.80585 0.00876 0.00000 0.02611 0.02599 2.83184 R20 2.01693 0.01315 0.00000 0.03424 0.03424 2.05118 R21 2.09348 -0.00193 0.00000 -0.00573 -0.00573 2.08775 R22 2.09638 -0.00310 0.00000 -0.00926 -0.00926 2.08711 R23 2.71732 -0.01299 0.00000 -0.03252 -0.03240 2.68492 R24 2.71820 -0.01347 0.00000 -0.03374 -0.03364 2.68456 R25 2.07736 -0.00395 0.00000 -0.01141 -0.01141 2.06594 R26 2.07696 -0.00114 0.00000 -0.00329 -0.00329 2.07368 A1 1.92633 0.00033 0.00000 -0.00231 -0.00233 1.92400 A2 1.90776 -0.00047 0.00000 -0.00572 -0.00568 1.90207 A3 1.91681 -0.00169 0.00000 -0.01561 -0.01562 1.90119 A4 1.93093 0.00028 0.00000 0.01162 0.01154 1.94247 A5 1.92692 0.00153 0.00000 0.01236 0.01238 1.93930 A6 1.85374 -0.00003 0.00000 -0.00060 -0.00080 1.85294 A7 1.91736 -0.00201 0.00000 -0.00280 -0.00278 1.91457 A8 1.92401 0.00041 0.00000 0.00411 0.00406 1.92807 A9 1.89752 0.00191 0.00000 0.00857 0.00849 1.90601 A10 1.91977 0.00009 0.00000 -0.01031 -0.01033 1.90944 A11 1.86215 0.00172 0.00000 0.01405 0.01406 1.87622 A12 1.94195 -0.00209 0.00000 -0.01320 -0.01316 1.92879 A13 1.91620 -0.00196 0.00000 -0.01285 -0.01288 1.90332 A14 1.92237 0.00031 0.00000 0.00577 0.00564 1.92800 A15 1.88041 0.00164 0.00000 0.01315 0.01329 1.89370 A16 1.91848 0.00030 0.00000 -0.00783 -0.00785 1.91064 A17 1.85035 0.00076 0.00000 0.01198 0.01200 1.86235 A18 1.97413 -0.00108 0.00000 -0.01017 -0.01019 1.96394 A19 1.92546 -0.00174 0.00000 -0.01221 -0.01229 1.91317 A20 1.93407 0.00112 0.00000 0.01519 0.01514 1.94920 A21 1.92871 0.00163 0.00000 0.01038 0.01021 1.93892 A22 1.90465 0.00044 0.00000 0.00491 0.00498 1.90963 A23 1.91083 -0.00098 0.00000 -0.01767 -0.01758 1.89324 A24 1.85882 -0.00044 0.00000 -0.00052 -0.00065 1.85816 A25 1.92278 0.00151 0.00000 0.00327 0.00324 1.92602 A26 1.94549 0.00289 0.00000 0.03107 0.03092 1.97640 A27 1.95580 -0.00357 0.00000 -0.03863 -0.03973 1.91607 A28 1.83579 -0.00230 0.00000 -0.00152 -0.00179 1.83401 A29 1.98652 -0.00062 0.00000 -0.02906 -0.02999 1.95653 A30 1.81124 0.00238 0.00000 0.04139 0.04205 1.85329 A31 1.91926 0.00057 0.00000 -0.00352 -0.00381 1.91546 A32 1.94742 0.00326 0.00000 0.04034 0.04025 1.98767 A33 1.95016 -0.00308 0.00000 -0.04062 -0.04210 1.90807 A34 1.83742 -0.00188 0.00000 -0.00123 -0.00139 1.83604 A35 1.99063 -0.00087 0.00000 -0.03042 -0.03167 1.95896 A36 1.81367 0.00237 0.00000 0.04298 0.04372 1.85739 A37 2.01109 -0.00194 0.00000 -0.00580 -0.00590 2.00519 A38 2.13901 0.00183 0.00000 0.00811 0.00817 2.14718 A39 2.13246 0.00013 0.00000 -0.00222 -0.00217 2.13029 A40 1.89556 -0.00071 0.00000 -0.01019 -0.01020 1.88536 A41 1.93988 -0.00111 0.00000 -0.01153 -0.01146 1.92842 A42 1.92241 -0.00058 0.00000 -0.00467 -0.00468 1.91773 A43 1.93677 0.00082 0.00000 0.01306 0.01301 1.94977 A44 1.92685 0.00233 0.00000 0.02379 0.02371 1.95056 A45 1.84238 -0.00070 0.00000 -0.00989 -0.01015 1.83223 A46 1.90958 0.00041 0.00000 -0.00762 -0.00728 1.90230 A47 1.90969 -0.00027 0.00000 -0.00851 -0.00824 1.90145 A48 1.87019 0.00402 0.00000 0.02043 0.02016 1.89035 A49 1.87368 0.00131 0.00000 0.02049 0.01979 1.89348 A50 1.91235 0.00101 0.00000 0.00937 0.00917 1.92152 A51 1.87345 0.00135 0.00000 0.02106 0.02037 1.89382 A52 1.91159 0.00113 0.00000 0.01015 0.00996 1.92155 A53 2.01681 -0.00796 0.00000 -0.07486 -0.07480 1.94201 D1 -1.02663 -0.00026 0.00000 0.00453 0.00458 -1.02205 D2 3.13820 0.00067 0.00000 0.01655 0.01664 -3.12834 D3 1.00517 0.00177 0.00000 0.02474 0.02486 1.03003 D4 1.10087 0.00000 0.00000 0.01377 0.01372 1.11459 D5 -1.01749 0.00093 0.00000 0.02578 0.02579 -0.99171 D6 3.13267 0.00203 0.00000 0.03397 0.03400 -3.11651 D7 3.12811 -0.00127 0.00000 0.00090 0.00091 3.12901 D8 1.00975 -0.00033 0.00000 0.01292 0.01297 1.02272 D9 -1.12328 0.00077 0.00000 0.02111 0.02119 -1.10209 D10 0.00720 -0.00022 0.00000 -0.01547 -0.01541 -0.00821 D11 2.11855 -0.00008 0.00000 -0.00740 -0.00744 2.11111 D12 -2.10837 0.00109 0.00000 0.00793 0.00803 -2.10034 D13 -2.10656 -0.00003 0.00000 -0.01442 -0.01434 -2.12089 D14 0.00479 0.00010 0.00000 -0.00635 -0.00636 -0.00157 D15 2.06106 0.00128 0.00000 0.00898 0.00910 2.07016 D16 2.12968 -0.00111 0.00000 -0.02841 -0.02841 2.10126 D17 -2.04217 -0.00097 0.00000 -0.02034 -0.02044 -2.06261 D18 0.01411 0.00020 0.00000 -0.00501 -0.00498 0.00913 D19 1.01764 0.00118 0.00000 0.00158 0.00155 1.01919 D20 -1.01349 0.00134 0.00000 -0.01736 -0.01759 -1.03107 D21 -3.03484 -0.00123 0.00000 -0.06458 -0.06410 -3.09894 D22 3.13854 0.00044 0.00000 -0.00178 -0.00181 3.13673 D23 1.10741 0.00060 0.00000 -0.02072 -0.02094 1.08647 D24 -0.91394 -0.00196 0.00000 -0.06794 -0.06745 -0.98140 D25 -1.03627 -0.00100 0.00000 -0.01506 -0.01513 -1.05140 D26 -3.06740 -0.00084 0.00000 -0.03400 -0.03426 -3.10166 D27 1.19443 -0.00340 0.00000 -0.08122 -0.08077 1.11366 D28 -1.02105 -0.00085 0.00000 -0.01294 -0.01297 -1.03402 D29 3.12672 -0.00068 0.00000 -0.01501 -0.01514 3.11158 D30 1.09109 0.00121 0.00000 0.00701 0.00685 1.09794 D31 1.04589 -0.00127 0.00000 -0.00405 -0.00382 1.04207 D32 -1.08953 -0.00110 0.00000 -0.00612 -0.00599 -1.09551 D33 -3.12515 0.00078 0.00000 0.01590 0.01600 -3.10916 D34 3.14003 -0.00129 0.00000 -0.01536 -0.01523 3.12479 D35 1.00461 -0.00112 0.00000 -0.01744 -0.01740 0.98721 D36 -1.03102 0.00076 0.00000 0.00458 0.00458 -1.02643 D37 1.01501 0.00068 0.00000 0.02460 0.02449 1.03950 D38 -1.11380 0.00011 0.00000 0.01032 0.01034 -1.10347 D39 3.14119 0.00094 0.00000 0.01808 0.01815 -3.12384 D40 3.12995 -0.00002 0.00000 0.01027 0.01007 3.14003 D41 1.00115 -0.00059 0.00000 -0.00401 -0.00408 0.99707 D42 -1.02705 0.00024 0.00000 0.00374 0.00374 -1.02331 D43 -0.99254 -0.00009 0.00000 0.00994 0.00984 -0.98270 D44 -3.12135 -0.00066 0.00000 -0.00435 -0.00432 -3.12566 D45 1.13364 0.00017 0.00000 0.00341 0.00350 1.13714 D46 -1.01813 -0.00182 0.00000 -0.02696 -0.02685 -1.04498 D47 1.01400 -0.00182 0.00000 -0.00637 -0.00615 1.00785 D48 3.03605 0.00125 0.00000 0.04720 0.04656 3.08262 D49 -3.13541 -0.00114 0.00000 -0.02085 -0.02074 3.12703 D50 -1.10328 -0.00114 0.00000 -0.00026 -0.00005 -1.10333 D51 0.91877 0.00194 0.00000 0.05331 0.05267 0.97144 D52 1.00848 -0.00047 0.00000 -0.01143 -0.01125 0.99723 D53 3.04061 -0.00047 0.00000 0.00916 0.00945 3.05005 D54 -1.22053 0.00261 0.00000 0.06273 0.06216 -1.15836 D55 1.01014 0.00020 0.00000 0.00052 0.00055 1.01069 D56 -2.09430 -0.00029 0.00000 -0.00244 -0.00237 -2.09667 D57 -1.04054 0.00129 0.00000 0.00286 0.00265 -1.03788 D58 2.13821 0.00079 0.00000 -0.00010 -0.00027 2.13794 D59 3.13909 0.00104 0.00000 0.01051 0.01039 -3.13370 D60 0.03465 0.00055 0.00000 0.00755 0.00747 0.04212 D61 0.00425 0.00012 0.00000 0.01149 0.01141 0.01566 D62 -2.09577 -0.00296 0.00000 -0.03386 -0.03375 -2.12951 D63 2.21063 -0.00424 0.00000 -0.06980 -0.06954 2.14109 D64 2.10288 0.00301 0.00000 0.04927 0.04906 2.15194 D65 0.00286 -0.00008 0.00000 0.00392 0.00391 0.00677 D66 -1.97393 -0.00136 0.00000 -0.03202 -0.03188 -2.00581 D67 -2.20940 0.00418 0.00000 0.08381 0.08351 -2.12589 D68 1.97377 0.00110 0.00000 0.03846 0.03835 2.01212 D69 -0.00302 -0.00018 0.00000 0.00253 0.00257 -0.00045 D70 1.88169 0.00229 0.00000 0.02054 0.02064 1.90233 D71 -0.20187 0.00033 0.00000 0.00098 0.00086 -0.20101 D72 -2.29326 0.00096 0.00000 0.01557 0.01628 -2.27698 D73 -1.88429 -0.00151 0.00000 -0.02403 -0.02402 -1.90831 D74 0.19707 -0.00022 0.00000 -0.00744 -0.00728 0.18979 D75 2.29491 -0.00096 0.00000 -0.02253 -0.02346 2.27145 D76 0.00218 0.00036 0.00000 0.00456 0.00451 0.00669 D77 2.13948 -0.00097 0.00000 -0.00826 -0.00835 2.13113 D78 -2.10722 0.00010 0.00000 0.00216 0.00227 -2.10495 D79 3.10677 0.00090 0.00000 0.00775 0.00765 3.11442 D80 -1.03911 -0.00044 0.00000 -0.00507 -0.00521 -1.04432 D81 0.99737 0.00064 0.00000 0.00535 0.00541 1.00278 D82 0.32883 0.00070 0.00000 -0.00076 -0.00058 0.32825 D83 2.33668 0.00487 0.00000 0.04354 0.04397 2.38065 D84 -1.74372 -0.00350 0.00000 -0.02975 -0.02988 -1.77360 D85 -0.32687 -0.00059 0.00000 0.00373 0.00355 -0.32332 D86 -2.33488 -0.00472 0.00000 -0.04018 -0.04062 -2.37550 D87 1.74617 0.00353 0.00000 0.03219 0.03234 1.77851 Item Value Threshold Converged? Maximum Force 0.013470 0.000450 NO RMS Force 0.003125 0.000300 NO Maximum Displacement 0.138503 0.001800 NO RMS Displacement 0.025683 0.001200 NO Predicted change in Energy=-4.525289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685229 -0.679846 1.480062 2 6 0 0.782506 -1.266917 0.057817 3 6 0 0.726163 1.341370 -0.058127 4 6 0 0.643998 0.875814 1.419070 5 1 0 -0.206648 -1.082276 1.971170 6 1 0 1.541793 -1.029495 2.068572 7 1 0 -0.268831 1.275086 1.876776 8 1 0 1.483952 1.314152 1.968313 9 6 0 -0.424440 -0.800495 -0.780573 10 6 0 -0.471876 0.749026 -0.842587 11 1 0 0.696659 2.433727 -0.117267 12 1 0 0.798189 -2.361302 0.095459 13 6 0 1.970515 0.765403 -0.670811 14 6 0 2.060667 -0.729816 -0.628067 15 1 0 2.167659 -1.161921 -1.639202 16 1 0 2.954528 -1.070478 -0.076000 17 1 0 2.764318 1.378795 -1.085297 18 8 0 -1.690527 -1.191670 -0.219687 19 8 0 -1.757016 1.109098 -0.303220 20 6 0 -2.346051 -0.039102 0.290754 21 1 0 -0.452059 1.123083 -1.870461 22 1 0 -0.379743 -1.251758 -1.777875 23 1 0 -3.398403 -0.080356 -0.002585 24 1 0 -2.238369 0.003645 1.381963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541718 0.000000 3 C 2.540279 2.611470 0.000000 4 C 1.557402 2.542340 1.551002 0.000000 5 H 1.094798 2.161814 3.295792 2.205115 0.000000 6 H 1.096495 2.162411 3.287720 2.204108 1.751948 7 H 2.211193 3.297833 2.176754 1.096434 2.360071 8 H 2.202811 3.286934 2.163665 1.095140 2.932747 9 C 2.521188 1.541806 2.536415 2.964794 2.774694 10 C 2.962307 2.539336 1.549692 2.525142 3.367677 11 H 3.499418 3.705777 1.094354 2.188652 4.188056 12 H 2.181095 1.095144 3.706555 3.500663 2.482720 13 C 2.892570 2.464262 1.501843 2.477790 3.890248 14 C 2.517644 1.546805 2.528942 2.962393 3.467128 15 H 3.487091 2.193068 3.293049 3.978309 4.321859 16 H 2.779143 2.184988 3.283739 3.370733 3.766176 17 H 3.891231 3.497724 2.282664 3.319729 4.921941 18 O 2.965691 2.489692 3.504680 3.522786 2.648342 19 O 3.513542 3.496422 2.506033 2.964047 3.518325 20 C 3.318684 3.368926 3.386136 3.324238 2.913598 21 H 3.971144 3.309759 2.172651 3.476133 4.436437 22 H 3.474967 2.172744 3.302253 3.974301 3.756864 23 H 4.385622 4.346444 4.363076 4.390486 3.884180 24 H 3.004032 3.534597 3.556939 3.011659 2.377872 6 7 8 9 10 6 H 0.000000 7 H 2.937046 0.000000 8 H 2.346503 1.755606 0.000000 9 C 3.469314 3.375463 3.958543 0.000000 10 C 3.961420 2.777212 3.470705 1.551487 0.000000 11 H 4.181632 2.500166 2.494579 3.486693 2.174806 12 H 2.493959 4.187474 4.181724 2.167572 3.488141 13 C 3.302980 3.429963 2.739133 2.863546 2.448479 14 C 2.762407 3.964900 3.354340 2.490785 2.940538 15 H 3.762556 4.923169 4.428607 2.754424 3.354617 16 H 2.568401 4.439037 3.468180 3.462187 3.954554 17 H 4.152266 4.240828 3.311805 3.874318 3.305823 18 O 3.963625 3.535712 4.598239 1.438954 2.374745 19 O 4.591418 2.644736 3.963052 2.377009 1.439499 20 C 4.388262 2.925303 4.394818 2.328100 2.327690 21 H 4.911723 3.754792 4.303584 2.211057 1.094000 22 H 4.305445 4.444515 4.908277 1.095558 2.210517 23 H 5.440229 3.894026 5.446694 3.157265 3.155636 24 H 3.978497 2.395930 3.989599 2.934883 2.936787 11 12 13 14 15 11 H 0.000000 12 H 4.800818 0.000000 13 C 2.170812 3.426048 0.000000 14 C 3.482734 2.186112 1.498545 0.000000 15 H 4.172386 2.514560 2.165923 1.104788 0.000000 16 H 4.168828 2.519013 2.166228 1.104453 1.752463 17 H 2.514990 4.387273 1.085435 2.269455 2.667967 18 O 4.341963 2.767862 4.175749 3.801518 4.111145 19 O 2.794592 4.328013 3.761348 4.249922 4.727098 20 C 3.942010 3.913693 4.494950 4.554172 5.035775 21 H 2.472050 4.191527 2.726896 3.360145 3.483913 22 H 4.183187 2.475478 3.289110 2.747742 2.552756 23 H 4.806589 4.777416 5.476049 5.533034 5.901639 24 H 4.094799 4.058170 4.744351 4.802072 5.468004 16 17 18 19 20 16 H 0.000000 17 H 2.655899 0.000000 18 O 4.648857 5.215574 0.000000 19 O 5.196233 4.596395 2.303244 0.000000 20 C 5.412429 5.479034 1.420800 1.420609 0.000000 21 H 4.431325 3.320686 3.101119 2.039450 3.099795 22 H 3.747881 4.157474 2.037085 3.105661 3.100988 23 H 6.430044 6.424991 2.049144 2.049227 1.093249 24 H 5.499598 5.745022 2.072243 2.072093 1.097343 21 22 23 24 21 H 0.000000 22 H 2.377745 0.000000 23 H 3.690280 3.692715 0.000000 24 H 3.875862 3.874932 1.808233 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693195 -0.657421 1.486553 2 6 0 0.787878 -1.266802 0.073548 3 6 0 0.729325 1.339288 -0.083436 4 6 0 0.650662 0.897053 1.401100 5 1 0 -0.197329 -1.052688 1.985867 6 1 0 1.551276 -0.997118 2.078670 7 1 0 -0.261487 1.302845 1.854403 8 1 0 1.491457 1.344611 1.941551 9 6 0 -0.421205 -0.814543 -0.769508 10 6 0 -0.469939 0.733771 -0.855875 11 1 0 0.698873 2.430553 -0.159750 12 1 0 0.804465 -2.360445 0.128428 13 6 0 1.972800 0.754614 -0.689620 14 6 0 2.064168 -0.739679 -0.623470 15 1 0 2.169327 -1.187617 -1.627885 16 1 0 2.959461 -1.070939 -0.068013 17 1 0 2.765254 1.361956 -1.115439 18 8 0 -1.685798 -1.197723 -0.199801 19 8 0 -1.754197 1.101391 -0.319502 20 6 0 -2.341098 -0.037712 0.293786 21 1 0 -0.452598 1.091568 -1.889566 22 1 0 -0.378298 -1.281463 -1.759656 23 1 0 -3.394042 -0.084348 0.003394 24 1 0 -2.231119 0.022335 1.383951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9569382 1.1494420 1.0482564 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 687.4759201412 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 9.73D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007498 -0.001074 -0.000823 Ang= 0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.154026530 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065932 -0.001234417 0.001012435 2 6 -0.000015650 0.001000053 -0.000815509 3 6 -0.000131288 -0.000083272 -0.000285700 4 6 0.000504952 0.001061236 0.001532260 5 1 -0.000203277 0.000491220 0.000057083 6 1 0.000343551 0.000797227 -0.000009666 7 1 -0.000172807 -0.000785397 -0.000762876 8 1 0.000059901 -0.000606965 0.000446809 9 6 -0.004406033 -0.003326799 0.002253565 10 6 -0.005138309 0.002904525 0.000922845 11 1 0.000505038 0.000016247 -0.000138021 12 1 -0.000417323 -0.000251024 0.000329793 13 6 -0.000714509 0.001204789 -0.000253878 14 6 0.000245195 -0.001628600 -0.000159458 15 1 -0.000122314 0.000235243 0.000040695 16 1 -0.000711001 0.000161083 -0.000129468 17 1 -0.000193311 0.000090678 0.000079402 18 8 0.002021105 0.005209633 0.000179287 19 8 0.002849308 -0.005346463 0.000801640 20 6 0.008329786 -0.000053890 -0.007948149 21 1 0.000522794 -0.000565090 -0.000702333 22 1 0.001034846 0.000676504 -0.000903949 23 1 -0.002204003 -0.000000073 0.001973163 24 1 -0.001920718 0.000033552 0.002480031 ------------------------------------------------------------------- Cartesian Forces: Max 0.008329786 RMS 0.002079621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005263965 RMS 0.000854142 Search for a local minimum. Step number 2 out of a maximum of 144 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= -4.60D-03 DEPred=-4.53D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1810D-01 Trust test= 1.02D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00599 0.00912 0.00929 0.01262 Eigenvalues --- 0.01914 0.02824 0.03071 0.03440 0.03543 Eigenvalues --- 0.04087 0.04237 0.04454 0.04674 0.04765 Eigenvalues --- 0.04900 0.05268 0.05411 0.05738 0.06580 Eigenvalues --- 0.06846 0.07387 0.07668 0.07830 0.07896 Eigenvalues --- 0.07996 0.08250 0.08615 0.08809 0.09238 Eigenvalues --- 0.09328 0.09912 0.10577 0.11761 0.12131 Eigenvalues --- 0.12181 0.15993 0.16690 0.18718 0.20833 Eigenvalues --- 0.23677 0.24382 0.25161 0.26036 0.26422 Eigenvalues --- 0.27335 0.28127 0.30349 0.31597 0.32618 Eigenvalues --- 0.32662 0.32735 0.32826 0.32891 0.32917 Eigenvalues --- 0.33014 0.33120 0.33229 0.33261 0.33758 Eigenvalues --- 0.34337 0.35138 0.35983 0.37188 0.39332 Eigenvalues --- 0.39976 RFO step: Lambda=-5.65463655D-04 EMin= 3.47864633D-03 Quartic linear search produced a step of 0.11095. Iteration 1 RMS(Cart)= 0.00976390 RMS(Int)= 0.00009101 Iteration 2 RMS(Cart)= 0.00008054 RMS(Int)= 0.00004096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 0.00096 -0.00047 0.00402 0.00354 2.91696 R2 2.94306 -0.00010 0.00301 -0.00254 0.00044 2.94351 R3 2.06887 0.00001 -0.00229 0.00104 -0.00125 2.06762 R4 2.07207 0.00001 -0.00154 0.00071 -0.00083 2.07125 R5 2.91359 -0.00067 -0.00124 -0.00179 -0.00302 2.91057 R6 2.06952 0.00026 -0.00292 0.00215 -0.00076 2.06876 R7 2.92304 -0.00042 -0.00089 -0.00231 -0.00319 2.91984 R8 2.93097 0.00120 0.00027 0.00411 0.00436 2.93533 R9 2.92849 0.00011 -0.00055 0.00118 0.00065 2.92915 R10 2.06803 0.00001 -0.00333 0.00150 -0.00183 2.06620 R11 2.83807 -0.00078 0.00189 -0.00281 -0.00094 2.83714 R12 2.07196 -0.00046 -0.00179 -0.00075 -0.00255 2.06941 R13 2.06951 0.00003 -0.00183 0.00090 -0.00093 2.06858 R14 2.93188 0.00001 -0.00074 0.00407 0.00333 2.93521 R15 2.71923 -0.00488 -0.00151 -0.01309 -0.01462 2.70461 R16 2.07030 0.00059 -0.00249 0.00307 0.00059 2.07089 R17 2.72026 -0.00526 -0.00112 -0.01381 -0.01494 2.70532 R18 2.06736 0.00048 -0.00274 0.00281 0.00007 2.06743 R19 2.83184 0.00107 0.00288 0.00197 0.00483 2.83667 R20 2.05118 -0.00012 0.00380 -0.00202 0.00178 2.05296 R21 2.08775 -0.00014 -0.00064 -0.00019 -0.00083 2.08692 R22 2.08711 -0.00069 -0.00103 -0.00189 -0.00292 2.08420 R23 2.68492 -0.00414 -0.00359 -0.01144 -0.01500 2.66993 R24 2.68456 -0.00409 -0.00373 -0.01104 -0.01473 2.66983 R25 2.06594 0.00159 -0.00127 0.00578 0.00452 2.07046 R26 2.07368 0.00228 -0.00036 0.00764 0.00728 2.08096 A1 1.92400 -0.00010 -0.00026 -0.00013 -0.00041 1.92360 A2 1.90207 0.00012 -0.00063 0.00315 0.00253 1.90460 A3 1.90119 0.00047 -0.00173 0.00479 0.00305 1.90423 A4 1.94247 -0.00025 0.00128 -0.00489 -0.00362 1.93884 A5 1.93930 -0.00044 0.00137 -0.00732 -0.00593 1.93337 A6 1.85294 0.00024 -0.00009 0.00491 0.00478 1.85772 A7 1.91457 0.00027 -0.00031 0.00594 0.00564 1.92021 A8 1.92807 -0.00026 0.00045 -0.00379 -0.00335 1.92472 A9 1.90601 0.00028 0.00094 0.00149 0.00243 1.90844 A10 1.90944 -0.00002 -0.00115 -0.00147 -0.00261 1.90683 A11 1.87622 -0.00049 0.00156 -0.00566 -0.00412 1.87210 A12 1.92879 0.00021 -0.00146 0.00353 0.00207 1.93087 A13 1.90332 0.00010 -0.00143 -0.00031 -0.00175 1.90157 A14 1.92800 -0.00002 0.00063 0.00077 0.00138 1.92938 A15 1.89370 0.00026 0.00147 0.00351 0.00500 1.89870 A16 1.91064 0.00024 -0.00087 0.00295 0.00207 1.91271 A17 1.86235 -0.00047 0.00133 -0.00299 -0.00166 1.86069 A18 1.96394 -0.00012 -0.00113 -0.00398 -0.00511 1.95883 A19 1.91317 0.00002 -0.00136 -0.00020 -0.00160 1.91157 A20 1.94920 -0.00027 0.00168 -0.00798 -0.00633 1.94287 A21 1.93892 -0.00038 0.00113 -0.00292 -0.00180 1.93712 A22 1.90963 -0.00012 0.00055 -0.00500 -0.00448 1.90515 A23 1.89324 0.00049 -0.00195 0.01061 0.00868 1.90193 A24 1.85816 0.00030 -0.00007 0.00608 0.00600 1.86416 A25 1.92602 0.00023 0.00036 -0.00005 0.00029 1.92631 A26 1.97640 -0.00012 0.00343 -0.00423 -0.00080 1.97560 A27 1.91607 -0.00001 -0.00441 0.00144 -0.00314 1.91294 A28 1.83401 -0.00051 -0.00020 -0.00133 -0.00158 1.83243 A29 1.95653 -0.00033 -0.00333 -0.00615 -0.00957 1.94696 A30 1.85329 0.00072 0.00467 0.01028 0.01504 1.86833 A31 1.91546 -0.00001 -0.00042 -0.00158 -0.00204 1.91342 A32 1.98767 -0.00008 0.00447 -0.00682 -0.00237 1.98530 A33 1.90807 0.00012 -0.00467 0.00565 0.00079 1.90886 A34 1.83604 -0.00052 -0.00015 -0.00334 -0.00354 1.83249 A35 1.95896 -0.00017 -0.00351 -0.00238 -0.00602 1.95294 A36 1.85739 0.00065 0.00485 0.00816 0.01311 1.87050 A37 2.00519 -0.00007 -0.00065 0.00120 0.00052 2.00571 A38 2.14718 -0.00016 0.00091 -0.00221 -0.00129 2.14589 A39 2.13029 0.00023 -0.00024 0.00106 0.00082 2.13111 A40 1.88536 -0.00002 -0.00113 -0.00137 -0.00251 1.88285 A41 1.92842 0.00007 -0.00127 0.00196 0.00069 1.92911 A42 1.91773 -0.00018 -0.00052 -0.00164 -0.00216 1.91557 A43 1.94977 -0.00001 0.00144 -0.00155 -0.00011 1.94966 A44 1.95056 0.00002 0.00263 -0.00037 0.00225 1.95282 A45 1.83223 0.00012 -0.00113 0.00308 0.00192 1.83415 A46 1.90230 0.00000 -0.00081 -0.00182 -0.00261 1.89969 A47 1.90145 0.00017 -0.00091 0.00085 -0.00002 1.90143 A48 1.89035 0.00084 0.00224 0.00198 0.00415 1.89450 A49 1.89348 0.00042 0.00220 0.00544 0.00750 1.90097 A50 1.92152 0.00034 0.00102 0.00447 0.00542 1.92695 A51 1.89382 0.00041 0.00226 0.00525 0.00737 1.90119 A52 1.92155 0.00037 0.00110 0.00471 0.00576 1.92731 A53 1.94201 -0.00229 -0.00830 -0.02125 -0.02953 1.91248 D1 -1.02205 0.00014 0.00051 0.00809 0.00862 -1.01343 D2 -3.12834 0.00015 0.00185 0.00850 0.01037 -3.11797 D3 1.03003 -0.00013 0.00276 0.00556 0.00835 1.03838 D4 1.11459 -0.00016 0.00152 0.00399 0.00551 1.12010 D5 -0.99171 -0.00015 0.00286 0.00440 0.00726 -0.98445 D6 -3.11651 -0.00043 0.00377 0.00146 0.00523 -3.11128 D7 3.12901 0.00044 0.00010 0.01415 0.01426 -3.13991 D8 1.02272 0.00045 0.00144 0.01456 0.01601 1.03873 D9 -1.10209 0.00017 0.00235 0.01161 0.01399 -1.08810 D10 -0.00821 0.00000 -0.00171 -0.00921 -0.01090 -0.01911 D11 2.11111 -0.00033 -0.00083 -0.02093 -0.02175 2.08936 D12 -2.10034 -0.00038 0.00089 -0.02044 -0.01953 -2.11987 D13 -2.12089 0.00009 -0.00159 -0.00984 -0.01142 -2.13231 D14 -0.00157 -0.00024 -0.00071 -0.02156 -0.02226 -0.02383 D15 2.07016 -0.00029 0.00101 -0.02107 -0.02004 2.05012 D16 2.10126 0.00023 -0.00315 -0.00810 -0.01125 2.09001 D17 -2.06261 -0.00009 -0.00227 -0.01982 -0.02209 -2.08470 D18 0.00913 -0.00014 -0.00055 -0.01933 -0.01988 -0.01075 D19 1.01919 -0.00006 0.00017 -0.00521 -0.00506 1.01413 D20 -1.03107 0.00051 -0.00195 -0.00078 -0.00275 -1.03382 D21 -3.09894 -0.00032 -0.00711 -0.01204 -0.01910 -3.11804 D22 3.13673 -0.00021 -0.00020 -0.00708 -0.00730 3.12943 D23 1.08647 0.00035 -0.00232 -0.00266 -0.00499 1.08148 D24 -0.98140 -0.00048 -0.00748 -0.01392 -0.02135 -1.00274 D25 -1.05140 -0.00026 -0.00168 -0.00701 -0.00870 -1.06009 D26 -3.10166 0.00030 -0.00380 -0.00258 -0.00639 -3.10805 D27 1.11366 -0.00052 -0.00896 -0.01384 -0.02274 1.09092 D28 -1.03402 0.00006 -0.00144 0.00228 0.00084 -1.03318 D29 3.11158 0.00005 -0.00168 0.00387 0.00218 3.11376 D30 1.09794 -0.00004 0.00076 -0.00004 0.00071 1.09865 D31 1.04207 0.00026 -0.00042 0.00696 0.00656 1.04863 D32 -1.09551 0.00024 -0.00066 0.00855 0.00790 -1.08762 D33 -3.10916 0.00016 0.00177 0.00464 0.00643 -3.10273 D34 3.12479 0.00006 -0.00169 0.00376 0.00209 3.12688 D35 0.98721 0.00004 -0.00193 0.00535 0.00342 0.99064 D36 -1.02643 -0.00004 0.00051 0.00145 0.00195 -1.02448 D37 1.03950 -0.00031 0.00272 0.00655 0.00925 1.04875 D38 -1.10347 0.00010 0.00115 0.01986 0.02101 -1.08246 D39 -3.12384 -0.00046 0.00201 0.00946 0.01149 -3.11236 D40 3.14003 0.00004 0.00112 0.01047 0.01156 -3.13160 D41 0.99707 0.00046 -0.00045 0.02378 0.02331 1.02038 D42 -1.02331 -0.00011 0.00041 0.01338 0.01379 -1.00952 D43 -0.98270 0.00005 0.00109 0.00835 0.00944 -0.97327 D44 -3.12566 0.00046 -0.00048 0.02166 0.02119 -3.10447 D45 1.13714 -0.00010 0.00039 0.01127 0.01167 1.14881 D46 -1.04498 0.00021 -0.00298 -0.00287 -0.00584 -1.05081 D47 1.00785 -0.00051 -0.00068 -0.01253 -0.01320 0.99465 D48 3.08262 0.00035 0.00517 -0.00261 0.00249 3.08510 D49 3.12703 0.00002 -0.00230 -0.00544 -0.00772 3.11931 D50 -1.10333 -0.00070 -0.00001 -0.01509 -0.01509 -1.11841 D51 0.97144 0.00016 0.00584 -0.00517 0.00060 0.97204 D52 0.99723 0.00031 -0.00125 -0.00053 -0.00175 0.99548 D53 3.05005 -0.00041 0.00105 -0.01018 -0.00911 3.04094 D54 -1.15836 0.00045 0.00690 -0.00026 0.00658 -1.15179 D55 1.01069 -0.00014 0.00006 -0.00050 -0.00044 1.01025 D56 -2.09667 -0.00005 -0.00026 -0.00206 -0.00231 -2.09899 D57 -1.03788 -0.00013 0.00029 -0.00034 -0.00007 -1.03795 D58 2.13794 -0.00005 -0.00003 -0.00190 -0.00194 2.13600 D59 -3.13370 -0.00006 0.00115 0.00031 0.00144 -3.13226 D60 0.04212 0.00002 0.00083 -0.00124 -0.00043 0.04169 D61 0.01566 0.00003 0.00127 0.00357 0.00483 0.02048 D62 -2.12951 0.00044 -0.00374 0.01464 0.01091 -2.11861 D63 2.14109 0.00006 -0.00772 0.00805 0.00038 2.14147 D64 2.15194 -0.00030 0.00544 -0.00236 0.00306 2.15500 D65 0.00677 0.00012 0.00043 0.00871 0.00914 0.01591 D66 -2.00581 -0.00027 -0.00354 0.00213 -0.00139 -2.00720 D67 -2.12589 0.00010 0.00927 0.00607 0.01528 -2.11061 D68 2.01212 0.00052 0.00426 0.01714 0.02136 2.03349 D69 -0.00045 0.00013 0.00028 0.01055 0.01083 0.01038 D70 1.90233 -0.00017 0.00229 -0.01592 -0.01362 1.88871 D71 -0.20101 -0.00005 0.00010 -0.01259 -0.01248 -0.21349 D72 -2.27698 0.00023 0.00181 -0.00975 -0.00783 -2.28481 D73 -1.90831 0.00028 -0.00266 0.00644 0.00377 -1.90454 D74 0.18979 -0.00013 -0.00081 -0.00165 -0.00244 0.18735 D75 2.27145 -0.00028 -0.00260 -0.00212 -0.00486 2.26660 D76 0.00669 -0.00003 0.00050 -0.00352 -0.00303 0.00367 D77 2.13113 0.00005 -0.00093 -0.00297 -0.00391 2.12723 D78 -2.10495 0.00020 0.00025 -0.00035 -0.00008 -2.10503 D79 3.11442 -0.00012 0.00085 -0.00205 -0.00122 3.11320 D80 -1.04432 -0.00005 -0.00058 -0.00150 -0.00210 -1.04642 D81 1.00278 0.00011 0.00060 0.00112 0.00173 1.00451 D82 0.32825 0.00020 -0.00006 0.01279 0.01277 0.34102 D83 2.38065 0.00138 0.00488 0.02310 0.02807 2.40872 D84 -1.77360 -0.00097 -0.00331 0.00315 -0.00020 -1.77380 D85 -0.32332 -0.00015 0.00039 -0.00722 -0.00685 -0.33017 D86 -2.37550 -0.00133 -0.00451 -0.01764 -0.02224 -2.39774 D87 1.77851 0.00101 0.00359 0.00228 0.00592 1.78443 Item Value Threshold Converged? Maximum Force 0.005264 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.047831 0.001800 NO RMS Displacement 0.009774 0.001200 NO Predicted change in Energy=-3.354658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683914 -0.677590 1.482873 2 6 0 0.777919 -1.265177 0.058594 3 6 0 0.726182 1.342004 -0.058464 4 6 0 0.635890 0.878084 1.421198 5 1 0 -0.204836 -1.079536 1.978552 6 1 0 1.545943 -1.017002 2.068574 7 1 0 -0.287802 1.265732 1.863621 8 1 0 1.465364 1.318564 1.983515 9 6 0 -0.423721 -0.798890 -0.784543 10 6 0 -0.472351 0.752420 -0.844927 11 1 0 0.704091 2.433410 -0.120449 12 1 0 0.787530 -2.359119 0.099331 13 6 0 1.968342 0.763216 -0.671723 14 6 0 2.055053 -0.734817 -0.630629 15 1 0 2.156734 -1.165980 -1.642235 16 1 0 2.946366 -1.080135 -0.080424 17 1 0 2.763022 1.376355 -1.087371 18 8 0 -1.685188 -1.187555 -0.231344 19 8 0 -1.748602 1.104455 -0.300216 20 6 0 -2.328051 -0.041777 0.288374 21 1 0 -0.447631 1.121602 -1.874495 22 1 0 -0.362906 -1.239053 -1.786283 23 1 0 -3.390337 -0.079279 0.022726 24 1 0 -2.222712 -0.006164 1.383940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543589 0.000000 3 C 2.540919 2.610321 0.000000 4 C 1.557637 2.543704 1.553310 0.000000 5 H 1.094137 2.164835 3.298497 2.202213 0.000000 6 H 1.096057 2.165981 3.280428 2.199692 1.754207 7 H 2.205833 3.286242 2.174486 1.095087 2.349547 8 H 2.201349 3.294484 2.171778 1.094646 2.922409 9 C 2.526410 1.540209 2.536316 2.966532 2.785923 10 C 2.966569 2.539729 1.550037 2.525730 3.376338 11 H 3.499911 3.703655 1.093388 2.190974 4.191986 12 H 2.180015 1.094742 3.704993 3.499973 2.480644 13 C 2.892743 2.462692 1.501347 2.483735 3.891323 14 C 2.519958 1.545115 2.531098 2.970769 3.468971 15 H 3.489129 2.191755 3.293144 3.984442 4.323723 16 H 2.779322 2.180763 3.285797 3.380502 3.764235 17 H 3.891983 3.497365 2.282224 3.326541 4.923359 18 O 2.968375 2.481328 3.499037 3.519256 2.662095 19 O 3.503174 3.482414 2.497885 2.949629 3.513661 20 C 3.301972 3.346126 3.370976 3.303691 2.905457 21 H 3.973589 3.306890 2.173564 3.477773 4.444089 22 H 3.478284 2.169271 3.291402 3.970869 3.771527 23 H 4.369156 4.333820 4.355727 4.368383 3.869519 24 H 2.984808 3.513609 3.548811 2.992472 2.361676 6 7 8 9 10 6 H 0.000000 7 H 2.935217 0.000000 8 H 2.338503 1.758054 0.000000 9 C 3.473821 3.360642 3.964140 0.000000 10 C 3.961421 2.762930 3.474960 1.553246 0.000000 11 H 4.172036 2.506763 2.499817 3.487227 2.175917 12 H 2.500877 4.172361 4.187477 2.163949 3.487204 13 C 3.294970 3.430842 2.758929 2.859173 2.446855 14 C 2.761254 3.963893 3.376072 2.484374 2.940334 15 H 3.763690 4.917317 4.449384 2.743927 3.350827 16 H 2.565807 4.443225 3.493848 3.454327 3.953524 17 H 4.143600 4.245953 3.334306 3.870236 3.303893 18 O 3.969751 3.515705 4.594803 1.431219 2.368746 19 O 4.578840 2.615749 3.948525 2.369093 1.431592 20 C 4.373557 2.890259 4.371959 2.313189 2.314895 21 H 4.908743 3.744306 4.310752 2.208361 1.094037 22 H 4.307312 4.427346 4.908703 1.095868 2.205469 23 H 5.425097 3.850152 5.420008 3.157583 3.155818 24 H 3.961475 2.364676 3.964379 2.926961 2.933779 11 12 13 14 15 11 H 0.000000 12 H 4.798291 0.000000 13 C 2.166052 3.426050 0.000000 14 C 3.481817 2.185821 1.501103 0.000000 15 H 4.169126 2.516217 2.167760 1.104349 0.000000 16 H 4.168261 2.515688 2.168896 1.102910 1.752181 17 H 2.508286 4.389145 1.086379 2.273077 2.671877 18 O 4.339625 2.756128 4.165060 3.788641 4.092853 19 O 2.795379 4.311374 3.751017 4.237910 4.712487 20 C 3.935425 3.887500 4.475353 4.531718 5.010427 21 H 2.474668 4.187723 2.722503 3.355133 3.474146 22 H 4.171388 2.476609 3.268951 2.726961 2.524812 23 H 4.806084 4.760053 5.468774 5.523483 5.892623 24 H 4.096448 4.030903 4.731028 4.784214 5.448161 16 17 18 19 20 16 H 0.000000 17 H 2.661184 0.000000 18 O 4.635258 5.205092 0.000000 19 O 5.182998 4.587842 2.293920 0.000000 20 C 5.388290 5.461024 1.412864 1.412815 0.000000 21 H 4.425557 3.315532 3.092523 2.042345 3.093126 22 H 3.726458 4.135246 2.041793 3.101706 3.098301 23 H 6.416086 6.419891 2.049477 2.049588 1.095640 24 H 5.478791 5.733784 2.072139 2.072350 1.101194 21 22 23 24 21 H 0.000000 22 H 2.363822 0.000000 23 H 3.701497 3.712537 0.000000 24 H 3.878165 3.876753 1.794880 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690400 -0.640722 1.496996 2 6 0 0.782440 -1.264250 0.087950 3 6 0 0.728300 1.339071 -0.095251 4 6 0 0.640957 0.912843 1.395880 5 1 0 -0.197153 -1.030648 2.004284 6 1 0 1.553726 -0.964446 2.089627 7 1 0 -0.282296 1.310873 1.829922 8 1 0 1.471028 1.368138 1.945369 9 6 0 -0.421048 -0.820508 -0.764665 10 6 0 -0.471092 0.728727 -0.864377 11 1 0 0.705181 2.428531 -0.184920 12 1 0 0.793045 -2.356794 0.156464 13 6 0 1.969887 0.745875 -0.695771 14 6 0 2.057933 -0.750560 -0.616764 15 1 0 2.158230 -1.207218 -1.617259 16 1 0 2.950487 -1.081067 -0.059518 17 1 0 2.763330 1.348884 -1.128259 18 8 0 -1.681229 -1.195992 -0.199560 19 8 0 -1.746696 1.093474 -0.326560 20 6 0 -2.324159 -0.037888 0.291989 21 1 0 -0.448462 1.071638 -1.903037 22 1 0 -0.361592 -1.285944 -1.754998 23 1 0 -3.386871 -0.082981 0.029238 24 1 0 -2.216959 0.025648 1.386110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557378 1.1551271 1.0547824 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 688.5791277628 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 9.61D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004522 0.000537 0.000023 Ang= 0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.154376742 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147536 -0.000080326 -0.000387608 2 6 0.000235398 0.000392293 -0.000150759 3 6 0.000870235 -0.000411838 0.000057489 4 6 0.000134310 0.000072423 -0.000267384 5 1 -0.000216043 -0.000120473 0.000281196 6 1 0.000305497 -0.000062763 -0.000111735 7 1 -0.000284873 0.000178532 -0.000087352 8 1 0.000130692 0.000002624 0.000076532 9 6 -0.000737064 -0.001462769 0.001266576 10 6 -0.001126791 0.001221921 0.000905709 11 1 0.000050845 0.000700777 0.000058647 12 1 -0.000135381 -0.000640137 0.000178615 13 6 0.000388534 0.000207462 -0.000102639 14 6 0.000114898 0.000008363 0.000217746 15 1 -0.000068168 0.000133418 -0.000111065 16 1 0.000265246 0.000237954 0.000067612 17 1 -0.000576162 -0.000399030 0.000302158 18 8 0.000573452 0.001328398 -0.000931916 19 8 0.000833383 -0.001124729 -0.000382043 20 6 0.000096255 -0.000102632 -0.000799563 21 1 -0.000159866 0.000211651 -0.000507198 22 1 -0.000027704 -0.000336707 -0.000432749 23 1 -0.000760133 -0.000052112 0.000061270 24 1 -0.000054095 0.000097700 0.000798457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462769 RMS 0.000517209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908396 RMS 0.000256320 Search for a local minimum. Step number 3 out of a maximum of 144 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=-3.35D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.4853D-01 3.6477D-01 Trust test= 1.04D+00 RLast= 1.22D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00345 0.00579 0.00913 0.00933 0.01275 Eigenvalues --- 0.01927 0.02772 0.03078 0.03458 0.03558 Eigenvalues --- 0.04093 0.04266 0.04421 0.04766 0.04782 Eigenvalues --- 0.04923 0.05298 0.05463 0.05806 0.06546 Eigenvalues --- 0.06796 0.07345 0.07607 0.07799 0.07866 Eigenvalues --- 0.07976 0.08229 0.08613 0.08755 0.08954 Eigenvalues --- 0.09438 0.10018 0.10614 0.11836 0.12111 Eigenvalues --- 0.12239 0.15993 0.16677 0.18717 0.20571 Eigenvalues --- 0.23712 0.24367 0.25261 0.26045 0.26364 Eigenvalues --- 0.27568 0.28261 0.30107 0.32155 0.32621 Eigenvalues --- 0.32684 0.32781 0.32825 0.32891 0.32980 Eigenvalues --- 0.33045 0.33121 0.33226 0.33266 0.33751 Eigenvalues --- 0.34347 0.35530 0.35949 0.37127 0.38740 Eigenvalues --- 0.39353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.37001586D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06242 -0.06242 Iteration 1 RMS(Cart)= 0.00500792 RMS(Int)= 0.00001619 Iteration 2 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91696 -0.00018 0.00022 -0.00062 -0.00040 2.91656 R2 2.94351 0.00029 0.00003 0.00132 0.00135 2.94486 R3 2.06762 0.00035 -0.00008 0.00091 0.00083 2.06845 R4 2.07125 0.00020 -0.00005 0.00051 0.00045 2.07170 R5 2.91057 0.00043 -0.00019 0.00175 0.00156 2.91214 R6 2.06876 0.00065 -0.00005 0.00185 0.00180 2.07056 R7 2.91984 0.00029 -0.00020 0.00088 0.00068 2.92053 R8 2.93533 -0.00027 0.00027 -0.00099 -0.00072 2.93461 R9 2.92915 0.00066 0.00004 0.00227 0.00231 2.93146 R10 2.06620 0.00070 -0.00011 0.00197 0.00185 2.06806 R11 2.83714 -0.00020 -0.00006 -0.00045 -0.00051 2.83662 R12 2.06941 0.00027 -0.00016 0.00067 0.00051 2.06993 R13 2.06858 0.00014 -0.00006 0.00029 0.00023 2.06881 R14 2.93521 0.00091 0.00021 0.00366 0.00386 2.93907 R15 2.70461 -0.00074 -0.00091 -0.00244 -0.00335 2.70126 R16 2.07089 0.00053 0.00004 0.00152 0.00155 2.07244 R17 2.70532 -0.00073 -0.00093 -0.00222 -0.00315 2.70216 R18 2.06743 0.00054 0.00000 0.00154 0.00154 2.06897 R19 2.83667 -0.00007 0.00030 0.00002 0.00032 2.83699 R20 2.05296 -0.00076 0.00011 -0.00182 -0.00171 2.05125 R21 2.08692 0.00004 -0.00005 0.00008 0.00003 2.08694 R22 2.08420 0.00017 -0.00018 0.00043 0.00025 2.08445 R23 2.66993 -0.00022 -0.00094 -0.00120 -0.00213 2.66780 R24 2.66983 -0.00025 -0.00092 -0.00118 -0.00209 2.66774 R25 2.07046 0.00072 0.00028 0.00224 0.00252 2.07298 R26 2.08096 0.00079 0.00045 0.00257 0.00302 2.08398 A1 1.92360 0.00009 -0.00003 0.00073 0.00069 1.92428 A2 1.90460 0.00001 0.00016 0.00194 0.00210 1.90670 A3 1.90423 -0.00011 0.00019 -0.00309 -0.00290 1.90133 A4 1.93884 -0.00002 -0.00023 0.00099 0.00076 1.93960 A5 1.93337 -0.00001 -0.00037 -0.00111 -0.00148 1.93189 A6 1.85772 0.00004 0.00030 0.00051 0.00081 1.85852 A7 1.92021 0.00018 0.00035 0.00252 0.00287 1.92308 A8 1.92472 -0.00002 -0.00021 -0.00084 -0.00104 1.92368 A9 1.90844 -0.00031 0.00015 -0.00347 -0.00332 1.90512 A10 1.90683 -0.00009 -0.00016 0.00020 0.00004 1.90686 A11 1.87210 0.00004 -0.00026 -0.00031 -0.00056 1.87154 A12 1.93087 0.00020 0.00013 0.00195 0.00208 1.93295 A13 1.90157 0.00012 -0.00011 -0.00148 -0.00160 1.89997 A14 1.92938 0.00000 0.00009 -0.00034 -0.00025 1.92913 A15 1.89870 -0.00018 0.00031 -0.00004 0.00028 1.89898 A16 1.91271 -0.00001 0.00013 0.00104 0.00117 1.91388 A17 1.86069 0.00002 -0.00010 0.00062 0.00052 1.86121 A18 1.95883 0.00006 -0.00032 0.00018 -0.00014 1.95869 A19 1.91157 0.00007 -0.00010 0.00029 0.00018 1.91175 A20 1.94287 0.00008 -0.00040 0.00109 0.00069 1.94357 A21 1.93712 -0.00006 -0.00011 -0.00051 -0.00061 1.93651 A22 1.90515 -0.00008 -0.00028 -0.00174 -0.00202 1.90313 A23 1.90193 -0.00006 0.00054 -0.00003 0.00051 1.90244 A24 1.86416 0.00005 0.00037 0.00086 0.00124 1.86540 A25 1.92631 -0.00014 0.00002 0.00011 0.00012 1.92643 A26 1.97560 0.00070 -0.00005 0.00658 0.00653 1.98213 A27 1.91294 -0.00014 -0.00020 -0.00207 -0.00227 1.91067 A28 1.83243 -0.00041 -0.00010 -0.00191 -0.00202 1.83041 A29 1.94696 0.00018 -0.00060 -0.00057 -0.00116 1.94580 A30 1.86833 -0.00018 0.00094 -0.00211 -0.00117 1.86716 A31 1.91342 -0.00012 -0.00013 -0.00060 -0.00073 1.91269 A32 1.98530 0.00058 -0.00015 0.00399 0.00384 1.98914 A33 1.90886 -0.00012 0.00005 -0.00036 -0.00031 1.90854 A34 1.83249 -0.00030 -0.00022 -0.00120 -0.00143 1.83106 A35 1.95294 0.00013 -0.00038 -0.00039 -0.00076 1.95218 A36 1.87050 -0.00016 0.00082 -0.00144 -0.00062 1.86988 A37 2.00571 0.00019 0.00003 0.00135 0.00138 2.00710 A38 2.14589 -0.00013 -0.00008 -0.00090 -0.00098 2.14491 A39 2.13111 -0.00006 0.00005 -0.00046 -0.00041 2.13070 A40 1.88285 0.00004 -0.00016 0.00002 -0.00014 1.88271 A41 1.92911 0.00000 0.00004 0.00008 0.00012 1.92923 A42 1.91557 0.00021 -0.00013 0.00232 0.00218 1.91776 A43 1.94966 -0.00006 -0.00001 -0.00141 -0.00141 1.94825 A44 1.95282 -0.00024 0.00014 -0.00208 -0.00194 1.95087 A45 1.83415 0.00006 0.00012 0.00116 0.00127 1.83543 A46 1.89969 0.00070 -0.00016 0.00296 0.00279 1.90248 A47 1.90143 0.00064 0.00000 0.00312 0.00312 1.90455 A48 1.89450 -0.00060 0.00026 -0.00232 -0.00206 1.89244 A49 1.90097 0.00026 0.00047 0.00199 0.00246 1.90343 A50 1.92695 0.00018 0.00034 0.00083 0.00116 1.92811 A51 1.90119 0.00028 0.00046 0.00232 0.00277 1.90396 A52 1.92731 0.00008 0.00036 -0.00015 0.00021 1.92752 A53 1.91248 -0.00019 -0.00184 -0.00260 -0.00445 1.90803 D1 -1.01343 -0.00001 0.00054 0.00581 0.00636 -1.00707 D2 -3.11797 -0.00001 0.00065 0.00448 0.00513 -3.11285 D3 1.03838 -0.00005 0.00052 0.00485 0.00537 1.04375 D4 1.12010 0.00003 0.00034 0.00877 0.00912 1.12922 D5 -0.98445 0.00003 0.00045 0.00744 0.00789 -0.97656 D6 -3.11128 -0.00001 0.00033 0.00781 0.00814 -3.10314 D7 -3.13991 0.00002 0.00089 0.00874 0.00963 -3.13028 D8 1.03873 0.00003 0.00100 0.00741 0.00841 1.04713 D9 -1.08810 -0.00001 0.00087 0.00778 0.00865 -1.07945 D10 -0.01911 -0.00005 -0.00068 -0.00644 -0.00712 -0.02623 D11 2.08936 -0.00006 -0.00136 -0.00773 -0.00908 2.08028 D12 -2.11987 0.00002 -0.00122 -0.00626 -0.00748 -2.12736 D13 -2.13231 -0.00011 -0.00071 -0.01002 -0.01073 -2.14304 D14 -0.02383 -0.00012 -0.00139 -0.01131 -0.01270 -0.03653 D15 2.05012 -0.00004 -0.00125 -0.00985 -0.01110 2.03902 D16 2.09001 -0.00014 -0.00070 -0.01057 -0.01127 2.07874 D17 -2.08470 -0.00015 -0.00138 -0.01186 -0.01324 -2.09794 D18 -0.01075 -0.00008 -0.00124 -0.01040 -0.01164 -0.02238 D19 1.01413 -0.00014 -0.00032 -0.00405 -0.00437 1.00976 D20 -1.03382 0.00003 -0.00017 -0.00593 -0.00610 -1.03992 D21 -3.11804 -0.00011 -0.00119 -0.00610 -0.00729 -3.12533 D22 3.12943 -0.00010 -0.00046 -0.00338 -0.00383 3.12560 D23 1.08148 0.00006 -0.00031 -0.00525 -0.00556 1.07592 D24 -1.00274 -0.00007 -0.00133 -0.00542 -0.00675 -1.00949 D25 -1.06009 0.00011 -0.00054 -0.00110 -0.00165 -1.06174 D26 -3.10805 0.00028 -0.00040 -0.00297 -0.00337 -3.11142 D27 1.09092 0.00014 -0.00142 -0.00315 -0.00456 1.08635 D28 -1.03318 0.00000 0.00005 -0.00128 -0.00123 -1.03441 D29 3.11376 0.00004 0.00014 0.00039 0.00053 3.11429 D30 1.09865 -0.00015 0.00004 -0.00242 -0.00237 1.09628 D31 1.04863 0.00006 0.00041 -0.00037 0.00004 1.04867 D32 -1.08762 0.00011 0.00049 0.00130 0.00180 -1.08582 D33 -3.10273 -0.00008 0.00040 -0.00150 -0.00110 -3.10383 D34 3.12688 0.00009 0.00013 0.00079 0.00092 3.12780 D35 0.99064 0.00014 0.00021 0.00247 0.00268 0.99332 D36 -1.02448 -0.00005 0.00012 -0.00034 -0.00022 -1.02470 D37 1.04875 0.00002 0.00058 0.00491 0.00548 1.05423 D38 -1.08246 -0.00007 0.00131 0.00449 0.00580 -1.07666 D39 -3.11236 -0.00005 0.00072 0.00444 0.00516 -3.10720 D40 -3.13160 0.00008 0.00072 0.00503 0.00575 -3.12585 D41 1.02038 -0.00001 0.00146 0.00461 0.00607 1.02644 D42 -1.00952 0.00001 0.00086 0.00457 0.00543 -1.00410 D43 -0.97327 0.00003 0.00059 0.00500 0.00559 -0.96768 D44 -3.10447 -0.00006 0.00132 0.00458 0.00590 -3.09857 D45 1.14881 -0.00004 0.00073 0.00454 0.00527 1.15408 D46 -1.05081 0.00009 -0.00036 -0.00221 -0.00257 -1.05338 D47 0.99465 0.00000 -0.00082 -0.00164 -0.00246 0.99219 D48 3.08510 0.00008 0.00016 -0.00110 -0.00095 3.08416 D49 3.11931 0.00002 -0.00048 -0.00151 -0.00198 3.11733 D50 -1.11841 -0.00007 -0.00094 -0.00093 -0.00188 -1.12029 D51 0.97204 0.00002 0.00004 -0.00040 -0.00036 0.97168 D52 0.99548 -0.00005 -0.00011 -0.00268 -0.00279 0.99269 D53 3.04094 -0.00015 -0.00057 -0.00211 -0.00268 3.03826 D54 -1.15179 -0.00006 0.00041 -0.00157 -0.00116 -1.15295 D55 1.01025 -0.00003 -0.00003 -0.00137 -0.00140 1.00885 D56 -2.09899 0.00002 -0.00014 -0.00103 -0.00118 -2.10017 D57 -1.03795 -0.00009 0.00000 0.00006 0.00006 -1.03789 D58 2.13600 -0.00004 -0.00012 0.00039 0.00028 2.13628 D59 -3.13226 -0.00012 0.00009 -0.00171 -0.00162 -3.13388 D60 0.04169 -0.00007 -0.00003 -0.00138 -0.00140 0.04029 D61 0.02048 0.00002 0.00030 0.00258 0.00288 0.02337 D62 -2.11861 -0.00044 0.00068 -0.00113 -0.00045 -2.11906 D63 2.14147 -0.00014 0.00002 0.00146 0.00148 2.14295 D64 2.15500 0.00053 0.00019 0.00938 0.00957 2.16456 D65 0.01591 0.00007 0.00057 0.00567 0.00623 0.02214 D66 -2.00720 0.00037 -0.00009 0.00825 0.00816 -1.99904 D67 -2.11061 0.00017 0.00095 0.00553 0.00649 -2.10412 D68 2.03349 -0.00028 0.00133 0.00182 0.00315 2.03663 D69 0.01038 0.00002 0.00068 0.00441 0.00508 0.01546 D70 1.88871 -0.00011 -0.00085 -0.00118 -0.00203 1.88668 D71 -0.21349 -0.00007 -0.00078 -0.00376 -0.00454 -0.21803 D72 -2.28481 0.00002 -0.00049 -0.00117 -0.00166 -2.28647 D73 -1.90454 -0.00005 0.00024 -0.00633 -0.00610 -1.91064 D74 0.18735 -0.00007 -0.00015 -0.00563 -0.00579 0.18156 D75 2.26660 -0.00015 -0.00030 -0.00737 -0.00768 2.25892 D76 0.00367 0.00007 -0.00019 0.00066 0.00047 0.00414 D77 2.12723 0.00005 -0.00024 -0.00011 -0.00035 2.12688 D78 -2.10503 -0.00007 0.00000 -0.00095 -0.00095 -2.10598 D79 3.11320 0.00002 -0.00008 0.00032 0.00025 3.11345 D80 -1.04642 0.00001 -0.00013 -0.00045 -0.00058 -1.04700 D81 1.00451 -0.00012 0.00011 -0.00128 -0.00118 1.00333 D82 0.34102 -0.00007 0.00080 -0.00002 0.00079 0.34181 D83 2.40872 0.00007 0.00175 0.00257 0.00433 2.41305 D84 -1.77380 0.00010 -0.00001 0.00113 0.00113 -1.77268 D85 -0.33017 0.00015 -0.00043 0.00402 0.00360 -0.32657 D86 -2.39774 0.00002 -0.00139 0.00164 0.00026 -2.39748 D87 1.78443 0.00004 0.00037 0.00348 0.00385 1.78828 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.025294 0.001800 NO RMS Displacement 0.005005 0.001200 NO Predicted change in Energy=-3.273928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690015 -0.677086 1.484453 2 6 0 0.777095 -1.266307 0.060637 3 6 0 0.728312 1.342797 -0.057325 4 6 0 0.637617 0.879131 1.421990 5 1 0 -0.193063 -1.081707 1.988985 6 1 0 1.559328 -1.012481 2.062096 7 1 0 -0.288600 1.265050 1.861307 8 1 0 1.465266 1.321661 1.985625 9 6 0 -0.425026 -0.798878 -0.782696 10 6 0 -0.473727 0.754523 -0.841829 11 1 0 0.709011 2.435256 -0.119008 12 1 0 0.784397 -2.361131 0.103682 13 6 0 1.968428 0.761272 -0.671468 14 6 0 2.054319 -0.736967 -0.630008 15 1 0 2.154013 -1.167106 -1.642263 16 1 0 2.947334 -1.080636 -0.081267 17 1 0 2.762583 1.372944 -1.087915 18 8 0 -1.689336 -1.185213 -0.239021 19 8 0 -1.749247 1.103653 -0.297918 20 6 0 -2.333897 -0.042668 0.282643 21 1 0 -0.450311 1.124038 -1.872176 22 1 0 -0.360362 -1.237217 -1.785894 23 1 0 -3.397150 -0.077720 0.015036 24 1 0 -2.234786 -0.011440 1.380530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543379 0.000000 3 C 2.541353 2.612226 0.000000 4 C 1.558351 2.544728 1.552928 0.000000 5 H 1.094577 2.166521 3.303716 2.203724 0.000000 6 H 1.096297 2.163829 3.275648 2.199428 1.755282 7 H 2.207170 3.284188 2.172856 1.095359 2.352169 8 H 2.201630 3.297990 2.171910 1.094770 2.919973 9 C 2.529449 1.541037 2.538331 2.967417 2.795714 10 C 2.969072 2.542195 1.551261 2.524973 3.385857 11 H 3.501159 3.706545 1.094369 2.191186 4.198381 12 H 2.179780 1.095693 3.707850 3.501253 2.479258 13 C 2.889846 2.462992 1.501077 2.483448 3.891867 14 C 2.517113 1.545475 2.532130 2.971450 3.468242 15 H 3.487085 2.192171 3.293064 3.984494 4.324584 16 H 2.776656 2.182785 3.285980 3.381606 3.761388 17 H 3.887831 3.496710 2.280632 3.325500 4.922242 18 O 2.981588 2.485891 3.502695 3.526355 2.685806 19 O 3.506833 3.482481 2.500674 2.950528 3.525256 20 C 3.315249 3.350351 3.378197 3.313264 2.928203 21 H 3.976349 3.309991 2.175015 3.477800 4.454218 22 H 3.480259 2.168946 3.290841 3.970567 3.781783 23 H 4.384444 4.340408 4.363776 4.378861 3.894951 24 H 3.001391 3.519692 3.561086 3.007579 2.384181 6 7 8 9 10 6 H 0.000000 7 H 2.939780 0.000000 8 H 2.337287 1.759178 0.000000 9 C 3.475072 3.356958 3.966546 0.000000 10 C 3.960858 2.757147 3.475030 1.555289 0.000000 11 H 4.167390 2.507241 2.498298 3.490866 2.178578 12 H 2.500952 4.170103 4.191449 2.165410 3.490583 13 C 3.284194 3.429712 2.761766 2.859207 2.448100 14 C 2.751063 3.962827 3.380306 2.484814 2.942861 15 H 3.754975 4.914952 4.453078 2.743336 3.352368 16 H 2.554448 4.443772 3.498513 3.456039 3.955998 17 H 4.130452 4.244911 3.336511 3.869215 3.304044 18 O 3.984820 3.518129 4.602714 1.429446 2.367205 19 O 4.581960 2.611856 3.949075 2.368163 1.429923 20 C 4.389099 2.895782 4.381231 2.313134 2.315207 21 H 4.907327 3.739643 4.311742 2.210252 1.094853 22 H 4.306128 4.423637 4.909697 1.096690 2.207065 23 H 5.443429 3.856791 5.429971 3.160691 3.158045 24 H 3.982702 2.376597 3.979156 2.928282 2.937160 11 12 13 14 15 11 H 0.000000 12 H 4.802145 0.000000 13 C 2.166464 3.428146 0.000000 14 C 3.483385 2.188358 1.501271 0.000000 15 H 4.169574 2.519895 2.166916 1.104363 0.000000 16 H 4.168094 2.520351 2.167768 1.103042 1.753153 17 H 2.506879 4.390494 1.085473 2.272232 2.670115 18 O 4.344452 2.760359 4.165940 3.790613 4.091546 19 O 2.801466 4.311074 3.752050 4.238547 4.711587 20 C 3.944708 3.889865 4.479582 4.535573 5.011084 21 H 2.477281 4.192245 2.724629 3.358496 3.476306 22 H 4.172424 2.478740 3.264838 2.723418 2.519450 23 H 4.815971 4.765203 5.473996 5.528943 5.894813 24 H 4.111068 4.033218 4.740758 4.792189 5.452926 16 17 18 19 20 16 H 0.000000 17 H 2.658482 0.000000 18 O 4.640531 5.204264 0.000000 19 O 5.184200 4.588379 2.290407 0.000000 20 C 5.394554 5.464109 1.411736 1.411708 0.000000 21 H 4.428536 3.316581 3.087882 2.041063 3.090687 22 H 3.724395 4.129515 2.040023 3.102055 3.098489 23 H 6.423986 6.423646 2.051272 2.051625 1.096973 24 H 5.489480 5.743120 2.073210 2.072768 1.102794 21 22 23 24 21 H 0.000000 22 H 2.364542 0.000000 23 H 3.699952 3.716163 0.000000 24 H 3.879917 3.878432 1.794452 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700989 -0.632645 1.499970 2 6 0 0.782423 -1.264803 0.094352 3 6 0 0.730418 1.339464 -0.102651 4 6 0 0.646704 0.920905 1.390462 5 1 0 -0.179444 -1.022537 2.020470 6 1 0 1.573179 -0.949539 2.083690 7 1 0 -0.277973 1.319167 1.821938 8 1 0 1.476363 1.381113 1.936718 9 6 0 -0.423876 -0.824314 -0.757474 10 6 0 -0.474446 0.726527 -0.863585 11 1 0 0.709714 2.429524 -0.197427 12 1 0 0.791048 -2.357805 0.170625 13 6 0 1.968426 0.740655 -0.704312 14 6 0 2.056051 -0.755552 -0.617708 15 1 0 2.151742 -1.216177 -1.616851 16 1 0 2.951824 -1.081573 -0.062728 17 1 0 2.760109 1.340100 -1.142668 18 8 0 -1.685384 -1.195082 -0.196719 19 8 0 -1.747925 1.090880 -0.324901 20 6 0 -2.328830 -0.037788 0.292818 21 1 0 -0.455941 1.064567 -1.904781 22 1 0 -0.363166 -1.292891 -1.747160 23 1 0 -3.393212 -0.081918 0.031105 24 1 0 -2.224928 0.026894 1.388799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560391 1.1529594 1.0528169 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 688.3225570240 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 9.67D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002277 -0.001178 0.000103 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.154407919 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052201 0.000123511 -0.000138771 2 6 -0.000092702 0.000098916 0.000082512 3 6 0.000248060 -0.000119527 0.000001800 4 6 -0.000005721 -0.000116748 -0.000146051 5 1 -0.000091312 0.000052142 0.000150297 6 1 0.000045323 -0.000068775 0.000002788 7 1 -0.000109160 0.000022510 0.000012430 8 1 -0.000013766 -0.000001798 0.000095298 9 6 -0.000018350 -0.000429642 0.000070170 10 6 -0.000202941 0.000361698 -0.000077160 11 1 -0.000009299 0.000069163 0.000029898 12 1 0.000004083 -0.000041316 -0.000001261 13 6 -0.000079276 -0.000032679 0.000035570 14 6 -0.000117243 0.000142966 -0.000101998 15 1 0.000019163 0.000045558 -0.000045380 16 1 0.000031694 0.000024125 0.000040081 17 1 -0.000097090 -0.000086788 0.000046759 18 8 0.000177059 -0.000083852 -0.000276490 19 8 0.000302723 0.000262189 -0.000038929 20 6 -0.000186850 -0.000101125 0.000596446 21 1 -0.000020251 0.000023267 -0.000076985 22 1 0.000010294 -0.000121295 -0.000010908 23 1 0.000128619 -0.000063387 -0.000237322 24 1 0.000129145 0.000040887 -0.000012792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596446 RMS 0.000143648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307720 RMS 0.000073455 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.12D-05 DEPred=-3.27D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 8.4853D-01 1.6255D-01 Trust test= 9.52D-01 RLast= 5.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00342 0.00519 0.00913 0.00934 0.01280 Eigenvalues --- 0.01949 0.02860 0.03068 0.03451 0.03556 Eigenvalues --- 0.04092 0.04271 0.04486 0.04748 0.04759 Eigenvalues --- 0.04921 0.05292 0.05540 0.05863 0.06540 Eigenvalues --- 0.06797 0.07338 0.07480 0.07794 0.07879 Eigenvalues --- 0.07977 0.08146 0.08610 0.08836 0.09339 Eigenvalues --- 0.09687 0.10048 0.10715 0.11834 0.12086 Eigenvalues --- 0.12233 0.15998 0.16696 0.18715 0.20929 Eigenvalues --- 0.23730 0.24365 0.25247 0.25989 0.26284 Eigenvalues --- 0.27779 0.28650 0.30377 0.32150 0.32608 Eigenvalues --- 0.32670 0.32762 0.32831 0.32893 0.32970 Eigenvalues --- 0.33044 0.33123 0.33175 0.33261 0.33677 Eigenvalues --- 0.34133 0.35350 0.36012 0.36990 0.37793 Eigenvalues --- 0.39371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.24748685D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96748 0.04759 -0.01506 Iteration 1 RMS(Cart)= 0.00198774 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91656 0.00002 0.00007 -0.00002 0.00005 2.91661 R2 2.94486 -0.00009 -0.00004 -0.00015 -0.00019 2.94467 R3 2.06845 0.00012 -0.00005 0.00043 0.00039 2.06884 R4 2.07170 0.00006 -0.00003 0.00021 0.00018 2.07188 R5 2.91214 -0.00022 -0.00010 -0.00045 -0.00054 2.91159 R6 2.07056 0.00004 -0.00007 0.00031 0.00024 2.07080 R7 2.92053 0.00003 -0.00007 0.00013 0.00006 2.92058 R8 2.93461 -0.00003 0.00009 -0.00040 -0.00031 2.93430 R9 2.93146 -0.00008 -0.00007 0.00026 0.00020 2.93166 R10 2.06806 0.00007 -0.00009 0.00040 0.00031 2.06837 R11 2.83662 -0.00017 0.00000 -0.00062 -0.00061 2.83601 R12 2.06993 0.00010 -0.00006 0.00038 0.00032 2.07025 R13 2.06881 0.00004 -0.00002 0.00012 0.00009 2.06891 R14 2.93907 0.00031 -0.00008 0.00206 0.00198 2.94105 R15 2.70126 -0.00027 -0.00011 -0.00088 -0.00099 2.70027 R16 2.07244 0.00006 -0.00004 0.00030 0.00026 2.07270 R17 2.70216 -0.00022 -0.00012 -0.00055 -0.00067 2.70149 R18 2.06897 0.00008 -0.00005 0.00037 0.00032 2.06929 R19 2.83699 -0.00010 0.00006 -0.00058 -0.00051 2.83648 R20 2.05125 -0.00014 0.00008 -0.00052 -0.00044 2.05081 R21 2.08694 0.00003 -0.00001 0.00008 0.00007 2.08701 R22 2.08445 0.00004 -0.00005 0.00018 0.00013 2.08458 R23 2.66780 0.00015 -0.00016 0.00023 0.00007 2.66787 R24 2.66774 0.00028 -0.00015 0.00061 0.00046 2.66820 R25 2.07298 -0.00007 -0.00001 0.00002 0.00001 2.07299 R26 2.08398 0.00000 0.00001 0.00024 0.00025 2.08423 A1 1.92428 0.00001 -0.00003 0.00025 0.00022 1.92451 A2 1.90670 0.00006 -0.00003 0.00124 0.00121 1.90792 A3 1.90133 -0.00002 0.00014 -0.00101 -0.00087 1.90046 A4 1.93960 -0.00004 -0.00008 -0.00052 -0.00060 1.93900 A5 1.93189 -0.00001 -0.00004 0.00022 0.00018 1.93207 A6 1.85852 -0.00001 0.00005 -0.00020 -0.00015 1.85837 A7 1.92308 -0.00001 -0.00001 0.00027 0.00026 1.92334 A8 1.92368 0.00000 -0.00002 -0.00001 -0.00003 1.92365 A9 1.90512 0.00001 0.00014 0.00001 0.00016 1.90528 A10 1.90686 -0.00003 -0.00004 0.00003 -0.00001 1.90686 A11 1.87154 -0.00002 -0.00004 -0.00054 -0.00059 1.87095 A12 1.93295 0.00004 -0.00004 0.00023 0.00020 1.93314 A13 1.89997 -0.00006 0.00003 -0.00158 -0.00156 1.89842 A14 1.92913 -0.00001 0.00003 -0.00033 -0.00030 1.92883 A15 1.89898 0.00004 0.00007 0.00082 0.00089 1.89986 A16 1.91388 0.00001 -0.00001 0.00014 0.00014 1.91401 A17 1.86121 -0.00001 -0.00004 0.00058 0.00054 1.86175 A18 1.95869 0.00002 -0.00007 0.00034 0.00027 1.95896 A19 1.91175 0.00004 -0.00003 0.00005 0.00002 1.91177 A20 1.94357 0.00000 -0.00012 -0.00011 -0.00023 1.94334 A21 1.93651 -0.00005 -0.00001 0.00010 0.00009 1.93660 A22 1.90313 0.00000 0.00000 -0.00066 -0.00066 1.90247 A23 1.90244 0.00001 0.00011 0.00071 0.00082 1.90326 A24 1.86540 0.00000 0.00005 -0.00009 -0.00004 1.86536 A25 1.92643 -0.00003 0.00000 -0.00026 -0.00026 1.92617 A26 1.98213 -0.00011 -0.00022 -0.00004 -0.00027 1.98187 A27 1.91067 0.00005 0.00003 -0.00010 -0.00007 1.91060 A28 1.83041 0.00005 0.00004 -0.00038 -0.00034 1.83007 A29 1.94580 0.00002 -0.00011 0.00104 0.00094 1.94673 A30 1.86716 0.00001 0.00026 -0.00023 0.00004 1.86720 A31 1.91269 -0.00003 -0.00001 -0.00028 -0.00028 1.91240 A32 1.98914 -0.00012 -0.00016 -0.00123 -0.00139 1.98776 A33 1.90854 0.00006 0.00002 0.00071 0.00073 1.90927 A34 1.83106 0.00005 -0.00001 -0.00028 -0.00029 1.83076 A35 1.95218 -0.00001 -0.00007 0.00051 0.00044 1.95262 A36 1.86988 0.00005 0.00022 0.00056 0.00078 1.87065 A37 2.00710 0.00005 -0.00004 0.00042 0.00038 2.00748 A38 2.14491 -0.00001 0.00001 -0.00013 -0.00012 2.14479 A39 2.13070 -0.00004 0.00003 -0.00028 -0.00025 2.13045 A40 1.88271 0.00001 -0.00003 0.00010 0.00007 1.88277 A41 1.92923 0.00004 0.00001 0.00041 0.00041 1.92964 A42 1.91776 0.00000 -0.00010 0.00029 0.00019 1.91795 A43 1.94825 -0.00001 0.00004 -0.00048 -0.00043 1.94782 A44 1.95087 -0.00006 0.00010 -0.00061 -0.00051 1.95036 A45 1.83543 0.00001 -0.00001 0.00030 0.00029 1.83572 A46 1.90248 -0.00007 -0.00013 0.00003 -0.00010 1.90238 A47 1.90455 -0.00013 -0.00010 0.00022 0.00011 1.90467 A48 1.89244 0.00007 0.00013 -0.00038 -0.00026 1.89218 A49 1.90343 -0.00017 0.00003 -0.00144 -0.00141 1.90202 A50 1.92811 0.00001 0.00004 0.00070 0.00074 1.92885 A51 1.90396 -0.00008 0.00002 -0.00065 -0.00064 1.90333 A52 1.92752 -0.00004 0.00008 0.00012 0.00020 1.92772 A53 1.90803 0.00020 -0.00030 0.00161 0.00131 1.90934 D1 -1.00707 -0.00006 -0.00008 0.00083 0.00075 -1.00632 D2 -3.11285 -0.00002 -0.00001 0.00062 0.00061 -3.11224 D3 1.04375 -0.00008 -0.00005 0.00033 0.00028 1.04403 D4 1.12922 -0.00006 -0.00021 0.00116 0.00095 1.13016 D5 -0.97656 -0.00002 -0.00015 0.00095 0.00081 -0.97575 D6 -3.10314 -0.00008 -0.00019 0.00066 0.00048 -3.10266 D7 -3.13028 -0.00004 -0.00010 0.00105 0.00095 -3.12933 D8 1.04713 0.00000 -0.00003 0.00084 0.00081 1.04794 D9 -1.07945 -0.00007 -0.00007 0.00055 0.00048 -1.07897 D10 -0.02623 -0.00002 0.00007 -0.00154 -0.00148 -0.02771 D11 2.08028 0.00001 -0.00003 -0.00240 -0.00243 2.07784 D12 -2.12736 -0.00002 -0.00005 -0.00252 -0.00257 -2.12993 D13 -2.14304 -0.00008 0.00018 -0.00294 -0.00276 -2.14580 D14 -0.03653 -0.00005 0.00008 -0.00380 -0.00372 -0.04025 D15 2.03902 -0.00008 0.00006 -0.00392 -0.00386 2.03516 D16 2.07874 -0.00004 0.00020 -0.00250 -0.00231 2.07643 D17 -2.09794 -0.00001 0.00010 -0.00336 -0.00326 -2.10120 D18 -0.02238 -0.00004 0.00008 -0.00348 -0.00340 -0.02579 D19 1.00976 0.00001 0.00007 -0.00167 -0.00161 1.00815 D20 -1.03992 0.00003 0.00016 -0.00099 -0.00083 -1.04075 D21 -3.12533 0.00005 -0.00005 -0.00060 -0.00065 -3.12598 D22 3.12560 -0.00001 0.00001 -0.00150 -0.00148 3.12411 D23 1.07592 0.00001 0.00011 -0.00081 -0.00070 1.07521 D24 -1.00949 0.00003 -0.00010 -0.00042 -0.00053 -1.01002 D25 -1.06174 0.00001 -0.00008 -0.00152 -0.00159 -1.06334 D26 -3.11142 0.00004 0.00001 -0.00083 -0.00081 -3.11224 D27 1.08635 0.00005 -0.00019 -0.00044 -0.00064 1.08572 D28 -1.03441 0.00007 0.00005 0.00070 0.00075 -1.03366 D29 3.11429 0.00005 0.00002 0.00097 0.00099 3.11528 D30 1.09628 0.00001 0.00009 0.00019 0.00028 1.09656 D31 1.04867 0.00006 0.00010 0.00071 0.00081 1.04948 D32 -1.08582 0.00003 0.00006 0.00098 0.00104 -1.08477 D33 -3.10383 0.00000 0.00013 0.00021 0.00034 -3.10349 D34 3.12780 0.00003 0.00000 0.00055 0.00055 3.12836 D35 0.99332 0.00001 -0.00004 0.00083 0.00079 0.99411 D36 -1.02470 -0.00003 0.00004 0.00005 0.00009 -1.02461 D37 1.05423 0.00004 -0.00004 0.00201 0.00197 1.05620 D38 -1.07666 0.00001 0.00013 0.00253 0.00265 -1.07401 D39 -3.10720 0.00001 0.00001 0.00261 0.00261 -3.10459 D40 -3.12585 0.00001 -0.00001 0.00097 0.00096 -3.12489 D41 1.02644 -0.00001 0.00015 0.00149 0.00164 1.02809 D42 -1.00410 -0.00002 0.00003 0.00157 0.00160 -1.00249 D43 -0.96768 0.00006 -0.00004 0.00173 0.00169 -0.96599 D44 -3.09857 0.00003 0.00013 0.00225 0.00238 -3.09619 D45 1.15408 0.00003 0.00000 0.00233 0.00233 1.15641 D46 -1.05338 -0.00003 0.00000 -0.00235 -0.00235 -1.05574 D47 0.99219 -0.00006 -0.00012 -0.00367 -0.00379 0.98840 D48 3.08416 -0.00003 0.00007 -0.00326 -0.00319 3.08097 D49 3.11733 0.00001 -0.00005 -0.00104 -0.00109 3.11623 D50 -1.12029 -0.00002 -0.00017 -0.00236 -0.00253 -1.12282 D51 0.97168 0.00001 0.00002 -0.00195 -0.00193 0.96975 D52 0.99269 -0.00001 0.00006 -0.00189 -0.00182 0.99087 D53 3.03826 -0.00004 -0.00005 -0.00321 -0.00326 3.03501 D54 -1.15295 -0.00001 0.00014 -0.00280 -0.00266 -1.15561 D55 1.00885 -0.00006 0.00004 -0.00064 -0.00060 1.00825 D56 -2.10017 -0.00003 0.00000 -0.00086 -0.00086 -2.10103 D57 -1.03789 -0.00001 0.00000 0.00049 0.00049 -1.03740 D58 2.13628 0.00002 -0.00004 0.00026 0.00022 2.13651 D59 -3.13388 -0.00003 0.00007 -0.00026 -0.00018 -3.13407 D60 0.04029 -0.00001 0.00004 -0.00049 -0.00045 0.03984 D61 0.02337 0.00002 -0.00002 0.00229 0.00227 0.02564 D62 -2.11906 0.00015 0.00018 0.00407 0.00425 -2.11481 D63 2.14295 0.00007 -0.00004 0.00333 0.00328 2.14624 D64 2.16456 -0.00009 -0.00026 0.00186 0.00160 2.16616 D65 0.02214 0.00003 -0.00006 0.00365 0.00358 0.02572 D66 -1.99904 -0.00005 -0.00029 0.00290 0.00261 -1.99642 D67 -2.10412 -0.00004 0.00002 0.00188 0.00190 -2.10222 D68 2.03663 0.00009 0.00022 0.00367 0.00389 2.04052 D69 0.01546 0.00001 0.00000 0.00292 0.00292 0.01838 D70 1.88668 -0.00013 -0.00014 -0.00473 -0.00487 1.88181 D71 -0.21803 -0.00006 -0.00004 -0.00414 -0.00418 -0.22221 D72 -2.28647 -0.00012 -0.00006 -0.00504 -0.00510 -2.29157 D73 -1.91064 0.00007 0.00026 -0.00069 -0.00043 -1.91107 D74 0.18156 -0.00001 0.00015 -0.00191 -0.00176 0.17981 D75 2.25892 0.00003 0.00018 -0.00120 -0.00103 2.25789 D76 0.00414 -0.00001 -0.00006 -0.00021 -0.00027 0.00387 D77 2.12688 0.00004 -0.00005 0.00007 0.00002 2.12690 D78 -2.10598 0.00002 0.00003 -0.00026 -0.00023 -2.10621 D79 3.11345 -0.00003 -0.00003 0.00002 0.00000 3.11344 D80 -1.04700 0.00002 -0.00001 0.00030 0.00028 -1.04672 D81 1.00333 0.00000 0.00006 -0.00003 0.00003 1.00336 D82 0.34181 0.00007 0.00017 0.00312 0.00329 0.34510 D83 2.41305 -0.00008 0.00028 0.00129 0.00158 2.41463 D84 -1.77268 0.00007 -0.00004 0.00279 0.00275 -1.76993 D85 -0.32657 -0.00004 -0.00022 -0.00057 -0.00079 -0.32736 D86 -2.39748 0.00016 -0.00034 0.00176 0.00141 -2.39607 D87 1.78828 0.00000 -0.00004 0.00011 0.00008 1.78836 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009563 0.001800 NO RMS Displacement 0.001988 0.001200 NO Predicted change in Energy=-3.917527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688402 -0.676312 1.483949 2 6 0 0.776224 -1.266296 0.060467 3 6 0 0.729267 1.343057 -0.058114 4 6 0 0.635816 0.879778 1.420978 5 1 0 -0.194618 -1.080298 1.989536 6 1 0 1.557988 -1.011635 2.061404 7 1 0 -0.291977 1.265404 1.857648 8 1 0 1.461652 1.322750 1.987019 9 6 0 -0.424637 -0.798903 -0.784155 10 6 0 -0.473572 0.755583 -0.842199 11 1 0 0.710819 2.435702 -0.119707 12 1 0 0.783021 -2.361224 0.104102 13 6 0 1.968882 0.760420 -0.671423 14 6 0 2.053881 -0.737597 -0.629934 15 1 0 2.153811 -1.167364 -1.642364 16 1 0 2.946772 -1.081262 -0.080851 17 1 0 2.763449 1.371267 -1.087685 18 8 0 -1.688974 -1.185235 -0.241925 19 8 0 -1.747342 1.103839 -0.294578 20 6 0 -2.331274 -0.043719 0.284855 21 1 0 -0.452080 1.126298 -1.872335 22 1 0 -0.358792 -1.237462 -1.787329 23 1 0 -3.394780 -0.077836 0.018114 24 1 0 -2.229725 -0.015185 1.382725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543403 0.000000 3 C 2.541157 2.612469 0.000000 4 C 1.558252 2.544866 1.552764 0.000000 5 H 1.094782 2.167588 3.304404 2.203356 0.000000 6 H 1.096393 2.163275 3.274708 2.199543 1.755423 7 H 2.207047 3.283354 2.172352 1.095530 2.351423 8 H 2.201646 3.299178 2.172411 1.094820 2.918540 9 C 2.529462 1.540749 2.539020 2.967346 2.797401 10 C 2.968412 2.542595 1.551366 2.523517 3.386296 11 H 3.500978 3.706957 1.094535 2.190944 4.198926 12 H 2.179876 1.095818 3.708221 3.501418 2.480205 13 C 2.889542 2.462859 1.500753 2.483838 3.892259 14 C 2.517298 1.545505 2.531937 2.972045 3.469124 15 H 3.487461 2.192526 3.292626 3.984867 4.325899 16 H 2.777196 2.183000 3.285600 3.382556 3.762292 17 H 3.887377 3.496292 2.280067 3.325924 4.922360 18 O 2.981536 2.484997 3.503418 3.526213 2.687663 19 O 3.502134 3.480227 2.499346 2.944958 3.521162 20 C 3.310051 3.346877 3.377527 3.308663 2.923308 21 H 3.976775 3.311942 2.175767 3.477097 4.455267 22 H 3.480340 2.168742 3.291373 3.970540 3.783698 23 H 4.379408 4.337223 4.362626 4.373872 3.890047 24 H 2.993794 3.514168 3.560404 3.002291 2.375783 6 7 8 9 10 6 H 0.000000 7 H 2.940883 0.000000 8 H 2.337556 1.759329 0.000000 9 C 3.474660 3.355306 3.967228 0.000000 10 C 3.959951 2.753556 3.474370 1.556338 0.000000 11 H 4.166422 2.507016 2.498141 3.491908 2.178894 12 H 2.500599 4.169290 4.192563 2.165245 3.491274 13 C 3.282888 3.429678 2.764202 2.858869 2.448422 14 C 2.750329 3.962717 3.382929 2.484068 2.943240 15 H 3.754618 4.914297 4.455577 2.742386 3.352779 16 H 2.553982 4.444560 3.501563 3.455541 3.956312 17 H 4.128937 4.245211 3.339286 3.868548 3.304184 18 O 3.984749 3.516453 4.602676 1.428920 2.367341 19 O 4.577236 2.603126 3.943507 2.368472 1.429567 20 C 4.383988 2.888981 4.376172 2.312650 2.315209 21 H 4.907692 3.736008 4.312259 2.211625 1.095021 22 H 4.305554 4.422065 4.910642 1.096827 2.208772 23 H 5.438467 3.849099 5.424311 3.159955 3.157243 24 H 3.974958 2.370723 3.972594 2.927102 2.937422 11 12 13 14 15 11 H 0.000000 12 H 4.802687 0.000000 13 C 2.166491 3.428172 0.000000 14 C 3.483386 2.188620 1.501000 0.000000 15 H 4.169268 2.520815 2.166397 1.104400 0.000000 16 H 4.167737 2.520779 2.167218 1.103110 1.753432 17 H 2.506650 4.390209 1.085240 2.271636 2.669078 18 O 4.345702 2.759247 4.165327 3.789445 4.090055 19 O 2.801248 4.309100 3.751036 4.237056 4.711038 20 C 3.945317 3.886173 4.477996 4.532978 5.009265 21 H 2.477616 4.194590 2.727108 3.361176 3.479144 22 H 4.173388 2.478728 3.264176 2.722209 2.517758 23 H 4.815891 4.761856 5.472385 5.526586 5.893311 24 H 4.112293 4.026837 4.738079 4.787688 5.449227 16 17 18 19 20 16 H 0.000000 17 H 2.657484 0.000000 18 O 4.639709 5.203372 0.000000 19 O 5.182186 4.587784 2.290424 0.000000 20 C 5.391476 5.462806 1.411774 1.411952 0.000000 21 H 4.431132 3.318933 3.087285 2.041451 3.090919 22 H 3.723335 4.128361 2.039702 3.104524 3.099945 23 H 6.421210 6.422341 2.050299 2.051386 1.096977 24 H 5.484041 5.740816 2.073865 2.073223 1.102926 21 22 23 24 21 H 0.000000 22 H 2.367127 0.000000 23 H 3.699083 3.717738 0.000000 24 H 3.880518 3.878608 1.795395 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697758 -0.627372 1.502105 2 6 0 0.780966 -1.264716 0.098907 3 6 0 0.731617 1.339161 -0.106957 4 6 0 0.643773 0.925697 1.387167 5 1 0 -0.183154 -1.014733 2.024113 6 1 0 1.569645 -0.942584 2.087367 7 1 0 -0.282753 1.325162 1.813973 8 1 0 1.471280 1.387931 1.935073 9 6 0 -0.423242 -0.826680 -0.756614 10 6 0 -0.473557 0.724952 -0.866589 11 1 0 0.712124 2.429114 -0.205096 12 1 0 0.788746 -2.357559 0.179217 13 6 0 1.969484 0.737068 -0.704810 14 6 0 2.055762 -0.758660 -0.613405 15 1 0 2.152417 -1.222081 -1.611201 16 1 0 2.950858 -1.083146 -0.056302 17 1 0 2.762104 1.334115 -1.144165 18 8 0 -1.685352 -1.195411 -0.197213 19 8 0 -1.745635 1.090572 -0.326403 20 6 0 -2.326638 -0.037276 0.293279 21 1 0 -0.456007 1.060919 -1.908649 22 1 0 -0.360632 -1.298600 -1.744745 23 1 0 -3.391058 -0.080997 0.031638 24 1 0 -2.221209 0.028132 1.389204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557890 1.1539900 1.0535766 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 688.4282255613 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 9.65D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001450 0.000412 0.000172 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.154411985 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025043 0.000048773 -0.000011007 2 6 -0.000046142 0.000041419 0.000009946 3 6 0.000124859 -0.000015754 -0.000019469 4 6 -0.000002864 -0.000056470 0.000022348 5 1 0.000035564 0.000001593 0.000016344 6 1 -0.000005833 -0.000014165 0.000021925 7 1 0.000033817 -0.000003389 -0.000014778 8 1 -0.000011609 -0.000012357 0.000040202 9 6 0.000071209 -0.000076584 -0.000001063 10 6 -0.000014240 0.000009961 -0.000117626 11 1 -0.000006938 -0.000035627 0.000002399 12 1 0.000013756 0.000035853 -0.000012772 13 6 -0.000096600 0.000023658 0.000056052 14 6 -0.000010208 0.000069173 0.000006762 15 1 0.000002848 -0.000013406 0.000008011 16 1 0.000003760 -0.000012389 0.000001420 17 1 0.000022532 0.000007503 -0.000016258 18 8 -0.000044084 -0.000062765 -0.000125985 19 8 0.000088224 0.000194098 -0.000002474 20 6 -0.000323818 -0.000115138 0.000259441 21 1 -0.000034796 -0.000041756 0.000015731 22 1 -0.000012360 0.000007484 0.000044726 23 1 0.000106638 -0.000019031 -0.000033455 24 1 0.000081243 0.000039318 -0.000150421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323818 RMS 0.000072786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160415 RMS 0.000029750 Search for a local minimum. Step number 5 out of a maximum of 144 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= -4.07D-06 DEPred=-3.92D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0323D-02 Trust test= 1.04D+00 RLast= 2.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00341 0.00451 0.00912 0.00935 0.01269 Eigenvalues --- 0.01949 0.02845 0.02938 0.03430 0.03566 Eigenvalues --- 0.04097 0.04255 0.04502 0.04736 0.04830 Eigenvalues --- 0.04923 0.05296 0.05550 0.05971 0.06541 Eigenvalues --- 0.06901 0.07311 0.07526 0.07813 0.07905 Eigenvalues --- 0.07982 0.08613 0.08824 0.08912 0.09011 Eigenvalues --- 0.09512 0.10115 0.10710 0.11854 0.12059 Eigenvalues --- 0.12212 0.15997 0.16686 0.18699 0.20881 Eigenvalues --- 0.23384 0.24360 0.25260 0.26042 0.26339 Eigenvalues --- 0.28473 0.28880 0.30187 0.32139 0.32600 Eigenvalues --- 0.32643 0.32754 0.32827 0.32879 0.32900 Eigenvalues --- 0.33052 0.33127 0.33254 0.33294 0.33844 Eigenvalues --- 0.34964 0.35484 0.35963 0.37076 0.38929 Eigenvalues --- 0.39746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.57467467D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12067 -0.10030 -0.03382 0.01344 Iteration 1 RMS(Cart)= 0.00067041 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91661 0.00002 -0.00005 0.00006 0.00001 2.91662 R2 2.94467 -0.00005 0.00000 -0.00031 -0.00031 2.94436 R3 2.06884 -0.00002 0.00008 -0.00008 0.00000 2.06884 R4 2.07188 0.00001 0.00004 0.00004 0.00008 2.07196 R5 2.91159 0.00003 0.00001 0.00001 0.00002 2.91161 R6 2.07080 -0.00004 0.00008 -0.00012 -0.00005 2.07075 R7 2.92058 -0.00002 0.00006 -0.00005 0.00002 2.92060 R8 2.93430 0.00005 -0.00011 0.00028 0.00016 2.93446 R9 2.93166 0.00008 0.00006 0.00035 0.00041 2.93207 R10 2.06837 -0.00004 0.00010 -0.00013 -0.00003 2.06834 R11 2.83601 -0.00010 -0.00007 -0.00040 -0.00047 2.83554 R12 2.07025 -0.00004 0.00008 -0.00014 -0.00006 2.07019 R13 2.06891 0.00001 0.00003 0.00003 0.00005 2.06896 R14 2.94105 0.00003 0.00027 0.00010 0.00037 2.94143 R15 2.70027 0.00005 0.00001 -0.00009 -0.00008 2.70019 R16 2.07270 -0.00005 0.00006 -0.00013 -0.00008 2.07262 R17 2.70149 0.00003 0.00006 -0.00010 -0.00004 2.70145 R18 2.06929 -0.00003 0.00007 -0.00009 -0.00002 2.06927 R19 2.83648 -0.00005 -0.00012 -0.00007 -0.00019 2.83629 R20 2.05081 0.00003 -0.00011 0.00008 -0.00003 2.05078 R21 2.08701 0.00000 0.00002 -0.00001 0.00001 2.08702 R22 2.08458 0.00001 0.00006 -0.00001 0.00005 2.08463 R23 2.66787 0.00008 0.00017 0.00008 0.00024 2.66811 R24 2.66820 0.00016 0.00021 0.00037 0.00058 2.66878 R25 2.07299 -0.00010 -0.00001 -0.00026 -0.00027 2.07272 R26 2.08423 -0.00014 -0.00001 -0.00037 -0.00038 2.08385 A1 1.92451 0.00000 0.00005 -0.00013 -0.00008 1.92442 A2 1.90792 0.00000 0.00016 0.00028 0.00043 1.90835 A3 1.90046 0.00002 -0.00021 0.00013 -0.00007 1.90038 A4 1.93900 0.00001 -0.00001 0.00000 -0.00001 1.93899 A5 1.93207 0.00000 0.00007 -0.00004 0.00003 1.93210 A6 1.85837 -0.00002 -0.00007 -0.00023 -0.00029 1.85808 A7 1.92334 0.00005 0.00001 0.00076 0.00078 1.92412 A8 1.92365 0.00000 0.00002 -0.00003 -0.00001 1.92364 A9 1.90528 -0.00003 -0.00008 -0.00019 -0.00027 1.90501 A10 1.90686 -0.00002 0.00004 -0.00007 -0.00003 1.90682 A11 1.87095 0.00000 -0.00003 -0.00025 -0.00028 1.87067 A12 1.93314 0.00000 0.00004 -0.00022 -0.00018 1.93296 A13 1.89842 0.00003 -0.00020 0.00008 -0.00012 1.89830 A14 1.92883 0.00000 -0.00006 -0.00004 -0.00010 1.92872 A15 1.89986 -0.00001 0.00005 0.00012 0.00017 1.90003 A16 1.91401 -0.00002 0.00001 -0.00012 -0.00011 1.91391 A17 1.86175 0.00000 0.00010 0.00003 0.00013 1.86188 A18 1.95896 -0.00001 0.00010 -0.00006 0.00004 1.95899 A19 1.91177 0.00000 0.00003 -0.00001 0.00001 1.91179 A20 1.94334 0.00001 0.00007 -0.00011 -0.00004 1.94330 A21 1.93660 -0.00001 0.00002 -0.00014 -0.00012 1.93648 A22 1.90247 0.00000 -0.00006 -0.00019 -0.00025 1.90222 A23 1.90326 0.00002 -0.00001 0.00056 0.00056 1.90382 A24 1.86536 -0.00001 -0.00006 -0.00010 -0.00016 1.86520 A25 1.92617 -0.00003 -0.00003 -0.00016 -0.00020 1.92598 A26 1.98187 0.00003 0.00011 0.00066 0.00077 1.98263 A27 1.91060 0.00001 -0.00001 -0.00011 -0.00012 1.91048 A28 1.83007 0.00001 -0.00006 -0.00002 -0.00008 1.82998 A29 1.94673 0.00000 0.00022 -0.00019 0.00003 1.94676 A30 1.86720 -0.00003 -0.00022 -0.00017 -0.00039 1.86681 A31 1.91240 -0.00002 -0.00002 -0.00013 -0.00016 1.91225 A32 1.98776 0.00000 -0.00006 -0.00033 -0.00038 1.98737 A33 1.90927 0.00002 0.00007 0.00048 0.00055 1.90983 A34 1.83076 0.00003 -0.00002 0.00008 0.00007 1.83083 A35 1.95262 0.00000 0.00012 -0.00026 -0.00014 1.95248 A36 1.87065 -0.00002 -0.00009 0.00012 0.00003 1.87068 A37 2.00748 0.00001 0.00007 -0.00013 -0.00006 2.00742 A38 2.14479 0.00001 -0.00002 0.00012 0.00010 2.14489 A39 2.13045 -0.00001 -0.00005 0.00001 -0.00004 2.13041 A40 1.88277 0.00001 0.00004 0.00000 0.00004 1.88281 A41 1.92964 -0.00001 0.00004 -0.00009 -0.00005 1.92960 A42 1.91795 0.00000 0.00010 -0.00008 0.00002 1.91797 A43 1.94782 0.00001 -0.00008 0.00011 0.00003 1.94785 A44 1.95036 0.00000 -0.00013 0.00012 -0.00001 1.95035 A45 1.83572 0.00000 0.00004 -0.00007 -0.00003 1.83568 A46 1.90238 0.00000 0.00008 -0.00015 -0.00008 1.90230 A47 1.90467 -0.00002 0.00008 -0.00005 0.00002 1.90469 A48 1.89218 -0.00002 -0.00013 -0.00005 -0.00018 1.89200 A49 1.90202 -0.00001 -0.00022 -0.00007 -0.00029 1.90172 A50 1.92885 0.00000 0.00004 -0.00001 0.00003 1.92888 A51 1.90333 0.00001 -0.00012 0.00023 0.00011 1.90343 A52 1.92772 -0.00006 -0.00005 -0.00064 -0.00068 1.92703 A53 1.90934 0.00008 0.00046 0.00055 0.00101 1.91035 D1 -1.00632 -0.00001 0.00010 0.00036 0.00046 -1.00586 D2 -3.11224 -0.00001 0.00004 -0.00003 0.00001 -3.11223 D3 1.04403 0.00000 0.00003 0.00038 0.00041 1.04445 D4 1.13016 0.00000 0.00023 0.00045 0.00068 1.13085 D5 -0.97575 -0.00001 0.00016 0.00007 0.00023 -0.97552 D6 -3.10266 0.00001 0.00015 0.00048 0.00063 -3.10203 D7 -3.12933 -0.00001 0.00012 0.00041 0.00053 -3.12880 D8 1.04794 -0.00002 0.00005 0.00002 0.00007 1.04801 D9 -1.07897 0.00000 0.00005 0.00043 0.00048 -1.07849 D10 -0.02771 -0.00001 -0.00018 -0.00037 -0.00054 -0.02825 D11 2.07784 -0.00001 -0.00019 -0.00068 -0.00087 2.07697 D12 -2.12993 -0.00003 -0.00020 -0.00097 -0.00117 -2.13110 D13 -2.14580 -0.00001 -0.00040 -0.00063 -0.00103 -2.14683 D14 -0.04025 -0.00001 -0.00041 -0.00095 -0.00135 -0.04160 D15 2.03516 -0.00003 -0.00042 -0.00123 -0.00166 2.03351 D16 2.07643 0.00000 -0.00036 -0.00032 -0.00067 2.07576 D17 -2.10120 0.00001 -0.00037 -0.00063 -0.00100 -2.10220 D18 -0.02579 -0.00001 -0.00038 -0.00092 -0.00130 -0.02709 D19 1.00815 0.00000 -0.00022 -0.00062 -0.00083 1.00732 D20 -1.04075 -0.00001 -0.00019 -0.00090 -0.00108 -1.04183 D21 -3.12598 0.00000 0.00003 -0.00104 -0.00101 -3.12699 D22 3.12411 0.00001 -0.00016 -0.00022 -0.00037 3.12374 D23 1.07521 0.00000 -0.00013 -0.00050 -0.00063 1.07459 D24 -1.01002 0.00001 0.00009 -0.00064 -0.00055 -1.01057 D25 -1.06334 0.00001 -0.00011 -0.00066 -0.00077 -1.06411 D26 -3.11224 -0.00001 -0.00008 -0.00094 -0.00103 -3.11326 D27 1.08572 0.00000 0.00014 -0.00109 -0.00095 1.08477 D28 -1.03366 -0.00002 0.00005 -0.00041 -0.00035 -1.03401 D29 3.11528 -0.00003 0.00010 -0.00049 -0.00039 3.11489 D30 1.09656 -0.00002 -0.00002 -0.00031 -0.00033 1.09623 D31 1.04948 0.00003 0.00001 0.00025 0.00026 1.04974 D32 -1.08477 0.00002 0.00006 0.00017 0.00023 -1.08454 D33 -3.10349 0.00003 -0.00007 0.00036 0.00029 -3.10321 D34 3.12836 0.00000 0.00006 -0.00010 -0.00005 3.12831 D35 0.99411 -0.00001 0.00010 -0.00018 -0.00008 0.99403 D36 -1.02461 0.00001 -0.00002 0.00000 -0.00002 -1.02464 D37 1.05620 0.00000 0.00022 0.00025 0.00047 1.05667 D38 -1.07401 0.00000 0.00016 0.00051 0.00067 -1.07334 D39 -3.10459 0.00000 0.00027 0.00042 0.00069 -3.10390 D40 -3.12489 0.00001 0.00008 0.00012 0.00020 -3.12469 D41 1.02809 0.00000 0.00001 0.00039 0.00040 1.02848 D42 -1.00249 0.00000 0.00012 0.00030 0.00041 -1.00208 D43 -0.96599 -0.00001 0.00019 0.00010 0.00029 -0.96569 D44 -3.09619 -0.00001 0.00012 0.00037 0.00049 -3.09570 D45 1.15641 -0.00002 0.00023 0.00028 0.00051 1.15692 D46 -1.05574 0.00001 -0.00026 -0.00042 -0.00067 -1.05641 D47 0.98840 0.00003 -0.00033 -0.00061 -0.00094 0.98746 D48 3.08097 0.00002 -0.00044 -0.00032 -0.00076 3.08021 D49 3.11623 0.00000 -0.00007 -0.00034 -0.00041 3.11583 D50 -1.12282 0.00002 -0.00014 -0.00053 -0.00067 -1.12349 D51 0.96975 0.00000 -0.00025 -0.00024 -0.00049 0.96926 D52 0.99087 0.00002 -0.00025 -0.00021 -0.00047 0.99040 D53 3.03501 0.00003 -0.00033 -0.00040 -0.00073 3.03428 D54 -1.15561 0.00002 -0.00043 -0.00012 -0.00055 -1.15616 D55 1.00825 0.00001 -0.00009 -0.00014 -0.00023 1.00802 D56 -2.10103 0.00001 -0.00010 -0.00017 -0.00027 -2.10129 D57 -1.03740 -0.00002 0.00006 -0.00031 -0.00025 -1.03765 D58 2.13651 -0.00002 0.00006 -0.00034 -0.00028 2.13622 D59 -3.13407 0.00000 -0.00007 -0.00014 -0.00022 -3.13428 D60 0.03984 0.00000 -0.00008 -0.00018 -0.00025 0.03959 D61 0.02564 0.00000 0.00027 0.00073 0.00100 0.02664 D62 -2.11481 0.00000 0.00036 0.00115 0.00151 -2.11330 D63 2.14624 0.00001 0.00042 0.00108 0.00150 2.14774 D64 2.16616 0.00002 0.00035 0.00142 0.00176 2.16792 D65 0.02572 0.00003 0.00044 0.00183 0.00227 0.02798 D66 -1.99642 0.00003 0.00050 0.00176 0.00226 -1.99416 D67 -2.10222 0.00000 0.00016 0.00111 0.00127 -2.10095 D68 2.04052 0.00000 0.00025 0.00153 0.00177 2.04229 D69 0.01838 0.00001 0.00031 0.00146 0.00177 0.02015 D70 1.88181 -0.00003 -0.00045 -0.00159 -0.00203 1.87978 D71 -0.22221 -0.00002 -0.00043 -0.00174 -0.00217 -0.22438 D72 -2.29157 -0.00002 -0.00054 -0.00143 -0.00197 -2.29354 D73 -1.91107 -0.00002 -0.00023 -0.00101 -0.00123 -1.91230 D74 0.17981 -0.00003 -0.00030 -0.00130 -0.00160 0.17821 D75 2.25789 -0.00003 -0.00021 -0.00150 -0.00171 2.25618 D76 0.00387 0.00000 0.00002 0.00024 0.00026 0.00413 D77 2.12690 0.00000 0.00005 0.00019 0.00024 2.12714 D78 -2.10621 0.00000 -0.00005 0.00026 0.00021 -2.10599 D79 3.11344 0.00000 0.00002 0.00027 0.00030 3.11374 D80 -1.04672 0.00000 0.00005 0.00023 0.00028 -1.04644 D81 1.00336 0.00000 -0.00004 0.00030 0.00025 1.00362 D82 0.34510 0.00000 0.00024 0.00100 0.00124 0.34633 D83 2.41463 -0.00001 -0.00010 0.00120 0.00110 2.41573 D84 -1.76993 0.00008 0.00036 0.00182 0.00218 -1.76775 D85 -0.32736 0.00002 0.00007 0.00027 0.00034 -0.32702 D86 -2.39607 0.00004 0.00047 0.00026 0.00074 -2.39533 D87 1.78836 -0.00002 0.00001 -0.00017 -0.00016 1.78820 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004151 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-6.280758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688601 -0.675942 1.484232 2 6 0 0.775767 -1.266065 0.060763 3 6 0 0.729641 1.343067 -0.058216 4 6 0 0.636039 0.879976 1.421017 5 1 0 -0.193974 -1.079778 1.990722 6 1 0 1.558535 -1.011233 2.061265 7 1 0 -0.291925 1.265613 1.857233 8 1 0 1.461521 1.322932 1.987641 9 6 0 -0.424705 -0.798807 -0.784500 10 6 0 -0.473730 0.755889 -0.842134 11 1 0 0.711404 2.435696 -0.119839 12 1 0 0.782548 -2.360963 0.104508 13 6 0 1.968833 0.760207 -0.671559 14 6 0 2.053541 -0.737715 -0.629708 15 1 0 2.153419 -1.167780 -1.642022 16 1 0 2.946392 -1.081412 -0.080527 17 1 0 2.763428 1.370743 -1.088183 18 8 0 -1.689734 -1.185312 -0.244121 19 8 0 -1.746974 1.104075 -0.293302 20 6 0 -2.331512 -0.044281 0.284686 21 1 0 -0.453165 1.126703 -1.872243 22 1 0 -0.357953 -1.237073 -1.787697 23 1 0 -3.394879 -0.077748 0.017897 24 1 0 -2.228907 -0.017023 1.382288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543407 0.000000 3 C 2.541108 2.612251 0.000000 4 C 1.558089 2.544662 1.552851 0.000000 5 H 1.094785 2.167911 3.304753 2.203207 0.000000 6 H 1.096436 2.163255 3.274446 2.199451 1.755267 7 H 2.206852 3.282783 2.172221 1.095499 2.351227 8 H 2.201437 3.299398 2.172921 1.094848 2.917823 9 C 2.530157 1.540758 2.539218 2.967793 2.798935 10 C 2.968692 2.542590 1.551582 2.523656 3.387183 11 H 3.500837 3.706724 1.094517 2.190932 4.199135 12 H 2.179853 1.095792 3.707981 3.501192 2.480491 13 C 2.889456 2.462820 1.500504 2.483859 3.892431 14 C 2.517066 1.545514 2.531594 2.971819 3.469148 15 H 3.487272 2.192502 3.292406 3.984715 4.326064 16 H 2.776779 2.183043 3.285207 3.382219 3.761911 17 H 3.887306 3.496231 2.279887 3.326066 4.922493 18 O 2.983813 2.485592 3.504374 3.528076 2.691274 19 O 3.501444 3.479533 2.499201 2.944123 3.521049 20 C 3.310436 3.346353 3.378310 3.309360 2.924360 21 H 3.977321 3.312420 2.176358 3.477470 4.456258 22 H 3.480756 2.168632 3.291062 3.970612 3.785245 23 H 4.379815 4.336844 4.363046 4.374275 3.891258 24 H 2.992727 3.512064 3.560604 3.002336 2.374992 6 7 8 9 10 6 H 0.000000 7 H 2.941064 0.000000 8 H 2.337340 1.759223 0.000000 9 C 3.475161 3.355326 3.967920 0.000000 10 C 3.960119 2.753081 3.474818 1.556536 0.000000 11 H 4.166073 2.506907 2.498478 3.492067 2.178992 12 H 2.500565 4.168764 4.192646 2.165209 3.491294 13 C 3.282479 3.429468 2.765026 2.858724 2.448515 14 C 2.749760 3.962248 3.383381 2.483828 2.943310 15 H 3.754029 4.913848 4.456100 2.741936 3.352944 16 H 2.553105 4.444113 3.501861 3.455394 3.956382 17 H 4.128511 4.245199 3.340350 3.868251 3.304206 18 O 3.987023 3.518038 4.604613 1.428878 2.367392 19 O 4.576560 2.601550 3.942720 2.368677 1.429546 20 C 4.384483 2.889402 4.376806 2.312656 2.315459 21 H 4.908176 3.735544 4.313146 2.211693 1.095012 22 H 4.305628 4.421913 4.910936 1.096785 2.208934 23 H 5.439030 3.849168 5.424612 3.160015 3.157169 24 H 3.974188 2.371207 3.972554 2.925970 2.937021 11 12 13 14 15 11 H 0.000000 12 H 4.802430 0.000000 13 C 2.166284 3.428010 0.000000 14 C 3.483078 2.188477 1.500898 0.000000 15 H 4.169111 2.520583 2.166334 1.104406 0.000000 16 H 4.167345 2.520657 2.167141 1.103136 1.753435 17 H 2.506515 4.389992 1.085224 2.271504 2.668885 18 O 4.346563 2.759688 4.165676 3.789608 4.089530 19 O 2.801237 4.308506 3.750806 4.236659 4.710991 20 C 3.946298 3.885467 4.478233 4.532732 5.008899 21 H 2.478024 4.195038 2.728009 3.362071 3.480220 22 H 4.173070 2.478772 3.263253 2.721324 2.516548 23 H 4.816423 4.761457 5.472378 5.526322 5.892971 24 H 4.113106 4.024381 4.737446 4.786114 5.447520 16 17 18 19 20 16 H 0.000000 17 H 2.657426 0.000000 18 O 4.640175 5.203509 0.000000 19 O 5.181632 4.587665 2.290631 0.000000 20 C 5.391224 5.463101 1.411902 1.412260 0.000000 21 H 4.432043 3.319755 3.086308 2.041448 3.090589 22 H 3.722547 4.127111 2.039349 3.105410 3.100397 23 H 6.420962 6.422327 2.050091 2.051619 1.096834 24 H 5.482378 5.740429 2.073841 2.072854 1.102725 21 22 23 24 21 H 0.000000 22 H 2.367204 0.000000 23 H 3.698245 3.718484 0.000000 24 H 3.879864 3.877860 1.795757 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698261 -0.624917 1.503210 2 6 0 0.780285 -1.264548 0.100980 3 6 0 0.732360 1.338791 -0.109216 4 6 0 0.644656 0.927809 1.385691 5 1 0 -0.182162 -1.011084 2.026932 6 1 0 1.570568 -0.939440 2.088297 7 1 0 -0.281832 1.328148 1.811681 8 1 0 1.472071 1.390672 1.933263 9 6 0 -0.423652 -0.827668 -0.755527 10 6 0 -0.473698 0.724033 -0.867440 11 1 0 0.713324 2.428581 -0.209034 12 1 0 0.787799 -2.357237 0.183055 13 6 0 1.969497 0.735259 -0.706504 14 6 0 2.055137 -0.760242 -0.612492 15 1 0 2.151363 -1.225495 -1.609484 16 1 0 2.950259 -1.084135 -0.055033 17 1 0 2.762177 1.331116 -1.147324 18 8 0 -1.686405 -1.195473 -0.197076 19 8 0 -1.745013 1.090761 -0.326265 20 6 0 -2.326744 -0.036849 0.293867 21 1 0 -0.457264 1.058513 -1.909986 22 1 0 -0.360512 -1.300810 -1.742992 23 1 0 -3.391106 -0.080053 0.032501 24 1 0 -2.219954 0.028912 1.389436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556046 1.1538864 1.0535288 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 688.4091218153 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 9.65D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000686 -0.000110 0.000147 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.154412581 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004486 0.000000388 -0.000006761 2 6 -0.000024909 -0.000025470 0.000008331 3 6 0.000021513 0.000041625 -0.000015933 4 6 -0.000029009 -0.000009043 0.000024837 5 1 0.000012666 -0.000012118 -0.000008309 6 1 -0.000014707 -0.000008437 -0.000006503 7 1 0.000013939 0.000002058 -0.000007955 8 1 -0.000006718 0.000006691 -0.000020240 9 6 0.000047634 0.000050176 0.000015270 10 6 0.000002679 -0.000071176 -0.000021414 11 1 -0.000008550 -0.000022241 0.000003389 12 1 0.000006595 0.000014359 -0.000008435 13 6 -0.000020684 0.000015203 0.000019648 14 6 0.000020746 0.000014825 -0.000007438 15 1 0.000005284 -0.000011664 0.000009654 16 1 -0.000009214 -0.000014297 -0.000001805 17 1 0.000029377 0.000016646 -0.000019203 18 8 -0.000069754 -0.000008497 -0.000040944 19 8 -0.000008881 0.000083510 0.000003947 20 6 -0.000032009 -0.000065207 0.000072266 21 1 0.000012753 -0.000013051 0.000021887 22 1 0.000014734 0.000006819 0.000028062 23 1 0.000035097 -0.000005122 0.000006600 24 1 -0.000003069 0.000014025 -0.000048951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083510 RMS 0.000026892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048681 RMS 0.000011786 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.96D-07 DEPred=-6.28D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 9.33D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00347 0.00373 0.00909 0.00936 0.01235 Eigenvalues --- 0.01957 0.02685 0.02960 0.03388 0.03554 Eigenvalues --- 0.04098 0.04236 0.04519 0.04721 0.04814 Eigenvalues --- 0.04925 0.05293 0.05599 0.05974 0.06545 Eigenvalues --- 0.06974 0.07354 0.07539 0.07831 0.07845 Eigenvalues --- 0.08021 0.08612 0.08722 0.08909 0.09317 Eigenvalues --- 0.09612 0.10084 0.10934 0.11850 0.12070 Eigenvalues --- 0.12168 0.15983 0.16694 0.18690 0.21481 Eigenvalues --- 0.23859 0.24368 0.25260 0.26051 0.26325 Eigenvalues --- 0.28625 0.29058 0.30456 0.32231 0.32547 Eigenvalues --- 0.32624 0.32709 0.32831 0.32863 0.32897 Eigenvalues --- 0.33063 0.33124 0.33261 0.33372 0.33819 Eigenvalues --- 0.34139 0.35448 0.35965 0.37265 0.38564 Eigenvalues --- 0.39408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.73535940D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19681 -0.18689 -0.01663 0.00463 0.00207 Iteration 1 RMS(Cart)= 0.00041640 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91662 -0.00002 0.00000 -0.00008 -0.00008 2.91654 R2 2.94436 0.00002 -0.00007 0.00008 0.00001 2.94437 R3 2.06884 -0.00001 0.00000 -0.00001 -0.00001 2.06884 R4 2.07196 -0.00001 0.00002 -0.00003 -0.00001 2.07195 R5 2.91161 -0.00001 -0.00001 -0.00007 -0.00007 2.91154 R6 2.07075 -0.00001 -0.00002 -0.00001 -0.00003 2.07072 R7 2.92060 0.00001 0.00001 0.00007 0.00008 2.92068 R8 2.93446 0.00000 0.00003 0.00000 0.00003 2.93449 R9 2.93207 0.00000 0.00007 -0.00001 0.00006 2.93213 R10 2.06834 -0.00002 -0.00001 -0.00004 -0.00005 2.06829 R11 2.83554 0.00001 -0.00009 0.00001 -0.00008 2.83546 R12 2.07019 -0.00002 -0.00001 -0.00003 -0.00004 2.07015 R13 2.06896 -0.00001 0.00001 -0.00003 -0.00002 2.06894 R14 2.94143 -0.00003 0.00006 -0.00013 -0.00007 2.94136 R15 2.70019 0.00005 0.00003 0.00003 0.00005 2.70024 R16 2.07262 -0.00003 -0.00002 -0.00006 -0.00008 2.07254 R17 2.70145 0.00004 0.00004 0.00003 0.00006 2.70151 R18 2.06927 -0.00002 -0.00001 -0.00005 -0.00006 2.06922 R19 2.83629 0.00002 -0.00006 0.00009 0.00003 2.83632 R20 2.05078 0.00004 0.00000 0.00007 0.00007 2.05085 R21 2.08702 0.00000 0.00000 -0.00001 0.00000 2.08702 R22 2.08463 0.00000 0.00002 -0.00002 0.00000 2.08462 R23 2.66811 -0.00001 0.00009 -0.00006 0.00003 2.66814 R24 2.66878 0.00005 0.00016 0.00011 0.00027 2.66906 R25 2.07272 -0.00004 -0.00008 -0.00006 -0.00014 2.07257 R26 2.08385 -0.00005 -0.00011 -0.00008 -0.00019 2.08366 A1 1.92442 0.00000 -0.00002 0.00001 0.00000 1.92442 A2 1.90835 -0.00001 0.00008 -0.00004 0.00004 1.90838 A3 1.90038 0.00000 -0.00001 -0.00009 -0.00010 1.90028 A4 1.93899 0.00001 -0.00001 0.00012 0.00011 1.93910 A5 1.93210 0.00001 0.00003 0.00005 0.00008 1.93218 A6 1.85808 0.00000 -0.00007 -0.00005 -0.00013 1.85795 A7 1.92412 -0.00001 0.00012 0.00003 0.00016 1.92427 A8 1.92364 0.00000 0.00001 0.00007 0.00009 1.92373 A9 1.90501 0.00000 -0.00003 -0.00007 -0.00011 1.90490 A10 1.90682 0.00000 0.00000 0.00005 0.00005 1.90687 A11 1.87067 0.00001 -0.00005 -0.00006 -0.00011 1.87056 A12 1.93296 -0.00001 -0.00005 -0.00002 -0.00008 1.93288 A13 1.89830 -0.00002 -0.00002 -0.00021 -0.00024 1.89806 A14 1.92872 0.00001 -0.00002 0.00001 -0.00001 1.92871 A15 1.90003 0.00001 0.00003 0.00003 0.00006 1.90009 A16 1.91391 0.00000 -0.00003 -0.00002 -0.00005 1.91386 A17 1.86188 0.00001 0.00003 0.00009 0.00012 1.86200 A18 1.95899 0.00000 0.00002 0.00009 0.00011 1.95910 A19 1.91179 0.00000 0.00001 0.00003 0.00003 1.91182 A20 1.94330 0.00000 0.00000 0.00008 0.00008 1.94338 A21 1.93648 0.00001 -0.00001 0.00009 0.00008 1.93655 A22 1.90222 0.00000 -0.00003 -0.00007 -0.00010 1.90212 A23 1.90382 -0.00001 0.00010 -0.00019 -0.00009 1.90372 A24 1.86520 0.00000 -0.00005 0.00004 -0.00001 1.86519 A25 1.92598 0.00001 -0.00004 0.00007 0.00003 1.92600 A26 1.98263 0.00000 0.00011 0.00028 0.00039 1.98302 A27 1.91048 -0.00001 0.00000 -0.00022 -0.00022 1.91026 A28 1.82998 0.00000 0.00000 -0.00005 -0.00006 1.82993 A29 1.94676 0.00000 0.00004 -0.00006 -0.00002 1.94674 A30 1.86681 0.00000 -0.00010 -0.00001 -0.00011 1.86670 A31 1.91225 0.00001 -0.00002 0.00004 0.00002 1.91226 A32 1.98737 -0.00001 -0.00011 -0.00010 -0.00021 1.98717 A33 1.90983 -0.00001 0.00012 -0.00009 0.00003 1.90985 A34 1.83083 0.00001 0.00003 0.00007 0.00009 1.83092 A35 1.95248 0.00000 -0.00001 -0.00006 -0.00007 1.95241 A36 1.87068 0.00000 -0.00001 0.00015 0.00014 1.87082 A37 2.00742 -0.00001 -0.00002 -0.00003 -0.00004 2.00738 A38 2.14489 0.00001 0.00003 0.00005 0.00008 2.14497 A39 2.13041 0.00000 -0.00001 -0.00002 -0.00003 2.13037 A40 1.88281 0.00000 0.00001 0.00004 0.00006 1.88287 A41 1.92960 -0.00001 -0.00001 -0.00007 -0.00008 1.92952 A42 1.91797 -0.00001 0.00000 -0.00009 -0.00009 1.91787 A43 1.94785 0.00000 0.00001 0.00008 0.00009 1.94794 A44 1.95035 0.00001 0.00000 0.00010 0.00010 1.95046 A45 1.83568 0.00000 -0.00002 -0.00008 -0.00009 1.83559 A46 1.90230 0.00000 -0.00003 -0.00010 -0.00013 1.90217 A47 1.90469 -0.00002 -0.00002 -0.00010 -0.00012 1.90457 A48 1.89200 0.00000 -0.00003 -0.00005 -0.00008 1.89192 A49 1.90172 -0.00001 -0.00010 -0.00006 -0.00017 1.90156 A50 1.92888 0.00002 -0.00001 0.00021 0.00020 1.92908 A51 1.90343 0.00000 -0.00002 0.00002 0.00000 1.90343 A52 1.92703 -0.00001 -0.00015 -0.00003 -0.00018 1.92686 A53 1.91035 0.00000 0.00030 -0.00008 0.00022 1.91057 D1 -1.00586 0.00000 0.00004 0.00007 0.00011 -1.00575 D2 -3.11223 0.00000 -0.00005 -0.00006 -0.00011 -3.11234 D3 1.04445 0.00000 0.00003 -0.00003 0.00000 1.04445 D4 1.13085 0.00001 0.00007 0.00020 0.00027 1.13112 D5 -0.97552 0.00000 -0.00002 0.00007 0.00005 -0.97547 D6 -3.10203 0.00001 0.00006 0.00010 0.00016 -3.10187 D7 -3.12880 0.00000 0.00002 0.00006 0.00008 -3.12872 D8 1.04801 -0.00001 -0.00007 -0.00007 -0.00013 1.04788 D9 -1.07849 0.00000 0.00001 -0.00004 -0.00002 -1.07852 D10 -0.02825 -0.00001 -0.00005 0.00003 -0.00002 -0.02827 D11 2.07697 0.00000 -0.00009 0.00002 -0.00007 2.07691 D12 -2.13110 0.00001 -0.00017 0.00019 0.00003 -2.13108 D13 -2.14683 0.00000 -0.00013 0.00000 -0.00013 -2.14696 D14 -0.04160 0.00000 -0.00017 -0.00001 -0.00018 -0.04179 D15 2.03351 0.00001 -0.00025 0.00016 -0.00009 2.03342 D16 2.07576 -0.00001 -0.00006 -0.00004 -0.00010 2.07566 D17 -2.10220 0.00000 -0.00009 -0.00005 -0.00015 -2.10235 D18 -0.02709 0.00001 -0.00017 0.00012 -0.00005 -0.02714 D19 1.00732 0.00001 -0.00014 -0.00036 -0.00050 1.00682 D20 -1.04183 -0.00001 -0.00018 -0.00052 -0.00070 -1.04253 D21 -3.12699 0.00000 -0.00012 -0.00054 -0.00066 -3.12765 D22 3.12374 0.00001 -0.00005 -0.00022 -0.00026 3.12348 D23 1.07459 0.00000 -0.00008 -0.00038 -0.00046 1.07413 D24 -1.01057 0.00000 -0.00002 -0.00039 -0.00042 -1.01099 D25 -1.06411 0.00000 -0.00014 -0.00026 -0.00039 -1.06451 D26 -3.11326 -0.00001 -0.00017 -0.00042 -0.00059 -3.11385 D27 1.08477 0.00000 -0.00012 -0.00043 -0.00055 1.08422 D28 -1.03401 0.00000 -0.00006 -0.00015 -0.00021 -1.03421 D29 3.11489 -0.00001 -0.00007 -0.00023 -0.00031 3.11458 D30 1.09623 0.00001 -0.00005 -0.00005 -0.00010 1.09613 D31 1.04974 -0.00001 0.00005 -0.00019 -0.00014 1.04960 D32 -1.08454 -0.00001 0.00003 -0.00027 -0.00024 -1.08479 D33 -3.10321 0.00000 0.00005 -0.00008 -0.00003 -3.10324 D34 3.12831 0.00000 -0.00001 -0.00018 -0.00020 3.12812 D35 0.99403 -0.00001 -0.00003 -0.00026 -0.00030 0.99373 D36 -1.02464 0.00001 -0.00001 -0.00008 -0.00009 -1.02472 D37 1.05667 0.00000 0.00006 0.00001 0.00007 1.05674 D38 -1.07334 0.00000 0.00008 -0.00007 0.00001 -1.07333 D39 -3.10390 0.00001 0.00010 0.00002 0.00012 -3.10378 D40 -3.12469 0.00000 -0.00001 -0.00014 -0.00015 -3.12485 D41 1.02848 -0.00001 0.00001 -0.00022 -0.00022 1.02827 D42 -1.00208 0.00000 0.00003 -0.00013 -0.00010 -1.00218 D43 -0.96569 0.00000 0.00002 0.00000 0.00002 -0.96568 D44 -3.09570 -0.00001 0.00004 -0.00008 -0.00004 -3.09575 D45 1.15692 0.00000 0.00006 0.00001 0.00007 1.15699 D46 -1.05641 0.00000 -0.00013 -0.00034 -0.00047 -1.05688 D47 0.98746 0.00001 -0.00018 -0.00029 -0.00047 0.98699 D48 3.08021 0.00000 -0.00018 -0.00023 -0.00041 3.07980 D49 3.11583 0.00000 -0.00006 -0.00021 -0.00027 3.11555 D50 -1.12349 0.00001 -0.00011 -0.00016 -0.00028 -1.12376 D51 0.96926 0.00001 -0.00011 -0.00010 -0.00022 0.96904 D52 0.99040 0.00000 -0.00009 -0.00036 -0.00045 0.98995 D53 3.03428 0.00001 -0.00014 -0.00031 -0.00045 3.03382 D54 -1.15616 0.00001 -0.00014 -0.00025 -0.00039 -1.15656 D55 1.00802 0.00000 -0.00004 -0.00020 -0.00025 1.00777 D56 -2.10129 -0.00001 -0.00005 -0.00025 -0.00030 -2.10159 D57 -1.03765 0.00001 -0.00004 -0.00002 -0.00006 -1.03771 D58 2.13622 0.00001 -0.00005 -0.00006 -0.00011 2.13611 D59 -3.13428 0.00001 -0.00004 -0.00011 -0.00014 -3.13443 D60 0.03959 0.00000 -0.00004 -0.00015 -0.00019 0.03939 D61 0.02664 0.00000 0.00019 0.00050 0.00069 0.02733 D62 -2.11330 0.00000 0.00032 0.00056 0.00088 -2.11243 D63 2.14774 -0.00001 0.00032 0.00038 0.00070 2.14844 D64 2.16792 0.00001 0.00029 0.00085 0.00114 2.16907 D65 0.02798 0.00001 0.00042 0.00090 0.00133 0.02931 D66 -1.99416 0.00000 0.00042 0.00072 0.00114 -1.99302 D67 -2.10095 0.00001 0.00019 0.00078 0.00097 -2.09998 D68 2.04229 0.00001 0.00032 0.00083 0.00115 2.04345 D69 0.02015 0.00000 0.00032 0.00065 0.00097 0.02112 D70 1.87978 -0.00001 -0.00041 -0.00088 -0.00128 1.87850 D71 -0.22438 -0.00002 -0.00041 -0.00109 -0.00150 -0.22587 D72 -2.29354 -0.00001 -0.00041 -0.00098 -0.00139 -2.29494 D73 -1.91230 -0.00002 -0.00021 -0.00046 -0.00068 -1.91298 D74 0.17821 -0.00001 -0.00029 -0.00042 -0.00071 0.17750 D75 2.25618 0.00000 -0.00029 -0.00039 -0.00068 2.25551 D76 0.00413 0.00000 0.00005 0.00024 0.00029 0.00442 D77 2.12714 0.00000 0.00006 0.00023 0.00029 2.12743 D78 -2.10599 0.00000 0.00005 0.00025 0.00030 -2.10569 D79 3.11374 0.00000 0.00006 0.00028 0.00034 3.11408 D80 -1.04644 0.00000 0.00007 0.00028 0.00034 -1.04610 D81 1.00362 0.00001 0.00005 0.00030 0.00035 1.00397 D82 0.34633 0.00001 0.00024 0.00087 0.00112 0.34745 D83 2.41573 0.00001 0.00014 0.00083 0.00097 2.41670 D84 -1.76775 0.00002 0.00045 0.00082 0.00126 -1.76649 D85 -0.32702 -0.00001 0.00005 -0.00024 -0.00019 -0.32721 D86 -2.39533 0.00000 0.00020 -0.00014 0.00006 -2.39527 D87 1.78820 0.00001 -0.00007 -0.00003 -0.00010 1.78810 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002444 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.207007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688388 -0.675774 1.484239 2 6 0 0.775517 -1.266000 0.060858 3 6 0 0.729794 1.343169 -0.058364 4 6 0 0.636050 0.880152 1.420898 5 1 0 -0.194161 -1.079548 1.990815 6 1 0 1.558271 -1.011224 2.061242 7 1 0 -0.291860 1.266029 1.856964 8 1 0 1.461556 1.323107 1.987468 9 6 0 -0.424660 -0.798643 -0.784701 10 6 0 -0.473816 0.756026 -0.842004 11 1 0 0.711554 2.435770 -0.120034 12 1 0 0.782255 -2.360883 0.104596 13 6 0 1.968867 0.760148 -0.671687 14 6 0 2.053466 -0.737787 -0.629492 15 1 0 2.153513 -1.168170 -1.641653 16 1 0 2.946152 -1.081535 -0.080075 17 1 0 2.763495 1.370514 -1.088596 18 8 0 -1.690124 -1.185352 -0.245415 19 8 0 -1.746800 1.104157 -0.292447 20 6 0 -2.331400 -0.044695 0.284848 21 1 0 -0.453624 1.126969 -1.872042 22 1 0 -0.357230 -1.236633 -1.787926 23 1 0 -3.394784 -0.077765 0.018390 24 1 0 -2.228208 -0.018263 1.382316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543364 0.000000 3 C 2.541155 2.612291 0.000000 4 C 1.558094 2.544627 1.552865 0.000000 5 H 1.094781 2.167897 3.304904 2.203289 0.000000 6 H 1.096429 2.163135 3.274488 2.199508 1.755177 7 H 2.206900 3.282752 2.172144 1.095478 2.351424 8 H 2.201488 3.299386 2.172857 1.094838 2.917904 9 C 2.530229 1.540719 2.539230 2.967849 2.799201 10 C 2.968531 2.542554 1.551614 2.523477 3.387094 11 H 3.500847 3.706738 1.094492 2.190917 4.199222 12 H 2.179867 1.095778 3.708007 3.501191 2.480530 13 C 2.889553 2.462921 1.500460 2.483891 3.892569 14 C 2.516971 1.545557 2.531536 2.971682 3.469098 15 H 3.487154 2.192484 3.292507 3.984663 4.325997 16 H 2.776548 2.183012 3.285103 3.381968 3.761669 17 H 3.887524 3.496356 2.279926 3.326265 4.922734 18 O 2.984743 2.485899 3.504912 3.529022 2.692550 19 O 3.500701 3.479159 2.499088 2.943417 3.520304 20 C 3.309973 3.345847 3.378590 3.309337 2.923874 21 H 3.977273 3.312581 2.176384 3.477322 4.456199 22 H 3.480653 2.168405 3.290651 3.970383 3.785519 23 H 4.379341 4.336487 4.363152 4.374044 3.890761 24 H 2.991529 3.510764 3.560735 3.002102 2.373594 6 7 8 9 10 6 H 0.000000 7 H 2.941190 0.000000 8 H 2.337498 1.759192 0.000000 9 C 3.475140 3.355429 3.967941 0.000000 10 C 3.959973 2.752751 3.474645 1.556501 0.000000 11 H 4.166133 2.506721 2.498417 3.492018 2.178963 12 H 2.500449 4.168814 4.192665 2.165199 3.491259 13 C 3.282568 3.429414 2.765030 2.858597 2.448617 14 C 2.749552 3.962107 3.383211 2.483728 2.943432 15 H 3.753715 4.913806 4.455983 2.741877 3.353330 16 H 2.552723 4.443860 3.501579 3.455271 3.956431 17 H 4.128768 4.245283 3.340578 3.868065 3.304328 18 O 3.987863 3.519149 4.605564 1.428906 2.367334 19 O 4.575826 2.600581 3.942017 2.368758 1.429580 20 C 4.383981 2.889510 4.376792 2.312581 2.315506 21 H 4.908189 3.735103 4.313027 2.211591 1.094982 22 H 4.305351 4.421857 4.910586 1.096742 2.208858 23 H 5.438506 3.848932 5.424367 3.160104 3.157142 24 H 3.972951 2.371527 3.972385 2.925362 2.936838 11 12 13 14 15 11 H 0.000000 12 H 4.802431 0.000000 13 C 2.166303 3.428046 0.000000 14 C 3.483065 2.188449 1.500915 0.000000 15 H 4.169287 2.520377 2.166411 1.104404 0.000000 16 H 4.167308 2.520572 2.167230 1.103136 1.753370 17 H 2.506660 4.390028 1.085262 2.271530 2.668870 18 O 4.346987 2.759898 4.165921 3.789762 4.089416 19 O 2.801147 4.308163 3.750780 4.236553 4.711291 20 C 3.946669 3.884851 4.478284 4.532488 5.008797 21 H 2.477929 4.195189 2.728347 3.362551 3.481078 22 H 4.172614 2.478710 3.262492 2.720712 2.515932 23 H 4.816537 4.761063 5.472391 5.526194 5.893074 24 H 4.113579 4.022851 4.737119 4.785167 5.446665 16 17 18 19 20 16 H 0.000000 17 H 2.657635 0.000000 18 O 4.640384 5.203664 0.000000 19 O 5.181327 4.587762 2.290693 0.000000 20 C 5.390803 5.463252 1.411918 1.412404 0.000000 21 H 4.432507 3.320084 3.085721 2.041555 3.090472 22 H 3.721981 4.126161 2.039259 3.105908 3.100719 23 H 6.420648 6.422409 2.049929 2.051685 1.096759 24 H 5.481162 5.740314 2.073919 2.072778 1.102626 21 22 23 24 21 H 0.000000 22 H 2.367063 0.000000 23 H 3.698046 3.719206 0.000000 24 H 3.879633 3.877554 1.795755 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697996 -0.623662 1.503748 2 6 0 0.779873 -1.264538 0.102124 3 6 0 0.732755 1.338666 -0.110417 4 6 0 0.644856 0.928980 1.384849 5 1 0 -0.182457 -1.009205 2.027871 6 1 0 1.570207 -0.938010 2.089058 7 1 0 -0.281512 1.330042 1.810363 8 1 0 1.472371 1.392152 1.931987 9 6 0 -0.423708 -0.828073 -0.755026 10 6 0 -0.473642 0.723530 -0.867859 11 1 0 0.713886 2.428348 -0.211160 12 1 0 0.787173 -2.357147 0.185075 13 6 0 1.969675 0.734298 -0.707200 14 6 0 2.054974 -0.761140 -0.611637 15 1 0 2.151290 -1.227525 -1.608090 16 1 0 2.949885 -1.084765 -0.053685 17 1 0 2.762477 1.329496 -1.148785 18 8 0 -1.686954 -1.195472 -0.197352 19 8 0 -1.744633 1.090864 -0.326245 20 6 0 -2.326600 -0.036674 0.294126 21 1 0 -0.457537 1.057297 -1.910607 22 1 0 -0.359971 -1.301747 -1.742150 23 1 0 -3.390987 -0.079515 0.033119 24 1 0 -2.219207 0.029124 1.389535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555669 1.1539132 1.0535266 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 688.4091207436 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 9.66D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000358 0.000005 0.000085 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.154412663 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005834 -0.000005725 0.000006197 2 6 -0.000005632 -0.000004978 0.000002298 3 6 -0.000015867 0.000013150 -0.000006635 4 6 -0.000007629 0.000001823 0.000022160 5 1 0.000001177 -0.000003146 -0.000005633 6 1 -0.000006777 0.000002612 0.000001611 7 1 0.000003561 -0.000003790 -0.000001037 8 1 0.000000580 -0.000002218 -0.000007850 9 6 0.000023351 0.000050208 0.000004878 10 6 0.000015101 -0.000047657 -0.000002308 11 1 -0.000000339 -0.000007158 0.000003591 12 1 0.000001408 0.000006042 -0.000003920 13 6 0.000006450 0.000003062 0.000005879 14 6 0.000011181 -0.000004574 -0.000011775 15 1 0.000004119 0.000000400 0.000003960 16 1 -0.000004795 -0.000003363 0.000003448 17 1 0.000008186 0.000004928 -0.000007295 18 8 -0.000046328 0.000008814 -0.000004997 19 8 -0.000020912 0.000017865 0.000003306 20 6 0.000035746 -0.000028453 -0.000027405 21 1 0.000001879 0.000000086 0.000002822 22 1 0.000002749 -0.000000856 0.000004980 23 1 -0.000004752 -0.000001224 0.000012045 24 1 -0.000008292 0.000004151 0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050208 RMS 0.000013867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028441 RMS 0.000005228 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.18D-08 DEPred=-1.21D-07 R= 6.78D-01 Trust test= 6.78D-01 RLast= 5.17D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00304 0.00375 0.00898 0.00935 0.01153 Eigenvalues --- 0.01952 0.02711 0.02940 0.03329 0.03530 Eigenvalues --- 0.04098 0.04224 0.04513 0.04717 0.04812 Eigenvalues --- 0.04923 0.05297 0.05586 0.06021 0.06547 Eigenvalues --- 0.06939 0.07359 0.07511 0.07736 0.07840 Eigenvalues --- 0.08082 0.08632 0.08697 0.08983 0.09455 Eigenvalues --- 0.09843 0.09973 0.10840 0.11823 0.12072 Eigenvalues --- 0.12134 0.15969 0.16698 0.18724 0.20726 Eigenvalues --- 0.23758 0.24325 0.25286 0.26033 0.26316 Eigenvalues --- 0.28709 0.29286 0.30649 0.32216 0.32612 Eigenvalues --- 0.32669 0.32831 0.32855 0.32881 0.33029 Eigenvalues --- 0.33060 0.33137 0.33259 0.33407 0.33882 Eigenvalues --- 0.34672 0.35547 0.35969 0.37236 0.37926 Eigenvalues --- 0.39274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.17751765D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36409 -0.38530 -0.00864 0.02843 0.00142 Iteration 1 RMS(Cart)= 0.00022576 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91654 0.00000 -0.00003 0.00003 0.00000 2.91654 R2 2.94437 0.00000 0.00001 -0.00002 0.00000 2.94437 R3 2.06884 0.00000 -0.00002 0.00001 -0.00001 2.06883 R4 2.07195 0.00000 -0.00001 0.00000 -0.00001 2.07193 R5 2.91154 0.00000 -0.00001 0.00000 -0.00001 2.91153 R6 2.07072 -0.00001 -0.00002 -0.00001 -0.00003 2.07069 R7 2.92068 0.00001 0.00003 0.00003 0.00005 2.92073 R8 2.93449 0.00001 0.00002 0.00004 0.00006 2.93455 R9 2.93213 0.00000 0.00000 0.00001 0.00001 2.93214 R10 2.06829 -0.00001 -0.00003 0.00000 -0.00003 2.06826 R11 2.83546 0.00001 0.00000 0.00003 0.00003 2.83549 R12 2.07015 -0.00001 -0.00002 0.00000 -0.00002 2.07013 R13 2.06894 0.00000 -0.00001 0.00000 -0.00001 2.06893 R14 2.94136 -0.00003 -0.00010 -0.00006 -0.00015 2.94121 R15 2.70024 0.00003 0.00006 0.00001 0.00007 2.70031 R16 2.07254 0.00000 -0.00004 0.00001 -0.00003 2.07252 R17 2.70151 0.00002 0.00005 0.00001 0.00006 2.70157 R18 2.06922 0.00000 -0.00003 0.00002 -0.00001 2.06920 R19 2.83632 0.00000 0.00003 0.00000 0.00003 2.83635 R20 2.05085 0.00001 0.00004 0.00000 0.00004 2.05089 R21 2.08702 0.00000 0.00000 -0.00001 -0.00001 2.08701 R22 2.08462 0.00000 -0.00001 0.00000 0.00000 2.08462 R23 2.66814 -0.00003 0.00001 -0.00008 -0.00007 2.66807 R24 2.66906 0.00000 0.00008 -0.00001 0.00007 2.66912 R25 2.07257 0.00000 -0.00005 0.00003 -0.00002 2.07255 R26 2.08366 0.00000 -0.00007 0.00005 -0.00002 2.08364 A1 1.92442 0.00000 -0.00001 -0.00001 -0.00002 1.92440 A2 1.90838 0.00000 -0.00004 0.00002 -0.00001 1.90837 A3 1.90028 0.00000 -0.00001 0.00004 0.00004 1.90031 A4 1.93910 0.00000 0.00006 -0.00003 0.00003 1.93913 A5 1.93218 0.00000 0.00002 -0.00003 0.00000 1.93218 A6 1.85795 0.00000 -0.00004 0.00000 -0.00003 1.85792 A7 1.92427 0.00000 0.00003 0.00004 0.00007 1.92434 A8 1.92373 0.00000 0.00003 0.00000 0.00003 1.92376 A9 1.90490 0.00000 -0.00003 0.00003 0.00000 1.90490 A10 1.90687 0.00000 0.00002 -0.00002 -0.00001 1.90687 A11 1.87056 0.00000 -0.00002 -0.00003 -0.00004 1.87051 A12 1.93288 0.00000 -0.00003 -0.00002 -0.00005 1.93283 A13 1.89806 0.00000 -0.00004 0.00004 0.00000 1.89806 A14 1.92871 0.00000 0.00001 -0.00003 -0.00002 1.92869 A15 1.90009 0.00000 -0.00001 -0.00001 -0.00001 1.90008 A16 1.91386 0.00000 -0.00002 0.00001 -0.00001 1.91384 A17 1.86200 0.00000 0.00002 0.00001 0.00003 1.86203 A18 1.95910 0.00000 0.00003 -0.00001 0.00002 1.95912 A19 1.91182 0.00000 0.00001 -0.00002 0.00000 1.91182 A20 1.94338 0.00000 0.00004 -0.00001 0.00003 1.94341 A21 1.93655 0.00000 0.00003 -0.00003 0.00000 1.93655 A22 1.90212 0.00000 -0.00001 0.00002 0.00001 1.90214 A23 1.90372 0.00000 -0.00007 -0.00001 -0.00008 1.90365 A24 1.86519 0.00000 0.00000 0.00004 0.00004 1.86523 A25 1.92600 0.00000 0.00002 0.00000 0.00003 1.92603 A26 1.98302 0.00000 0.00012 0.00006 0.00018 1.98321 A27 1.91026 0.00000 -0.00007 -0.00003 -0.00010 1.91016 A28 1.82993 0.00000 -0.00001 -0.00001 -0.00001 1.82991 A29 1.94674 0.00000 -0.00003 0.00004 0.00001 1.94675 A30 1.86670 0.00000 -0.00003 -0.00007 -0.00010 1.86660 A31 1.91226 0.00000 0.00002 -0.00002 0.00000 1.91227 A32 1.98717 0.00000 -0.00003 -0.00001 -0.00004 1.98712 A33 1.90985 0.00000 -0.00002 0.00003 0.00000 1.90986 A34 1.83092 0.00000 0.00004 0.00000 0.00005 1.83097 A35 1.95241 0.00000 -0.00003 0.00001 -0.00002 1.95239 A36 1.87082 0.00000 0.00003 -0.00001 0.00001 1.87083 A37 2.00738 0.00000 -0.00003 0.00000 -0.00003 2.00735 A38 2.14497 0.00000 0.00003 0.00002 0.00005 2.14502 A39 2.13037 0.00000 0.00000 -0.00001 -0.00002 2.13036 A40 1.88287 0.00000 0.00002 -0.00003 -0.00001 1.88286 A41 1.92952 0.00000 -0.00004 0.00005 0.00001 1.92953 A42 1.91787 0.00000 -0.00004 -0.00003 -0.00007 1.91781 A43 1.94794 0.00000 0.00005 -0.00001 0.00004 1.94797 A44 1.95046 0.00001 0.00006 -0.00001 0.00005 1.95051 A45 1.83559 0.00000 -0.00004 0.00003 -0.00002 1.83557 A46 1.90217 0.00000 -0.00005 -0.00007 -0.00012 1.90205 A47 1.90457 -0.00001 -0.00005 -0.00006 -0.00011 1.90446 A48 1.89192 0.00001 -0.00002 0.00001 0.00000 1.89192 A49 1.90156 0.00000 -0.00002 0.00000 -0.00001 1.90155 A50 1.92908 0.00001 0.00005 0.00005 0.00010 1.92918 A51 1.90343 0.00000 0.00001 0.00004 0.00005 1.90348 A52 1.92686 0.00000 -0.00006 -0.00001 -0.00007 1.92679 A53 1.91057 -0.00001 0.00003 -0.00009 -0.00006 1.91051 D1 -1.00575 0.00000 0.00000 -0.00006 -0.00006 -1.00581 D2 -3.11234 0.00000 -0.00006 -0.00006 -0.00012 -3.11246 D3 1.04445 0.00000 -0.00002 -0.00005 -0.00008 1.04438 D4 1.13112 0.00000 0.00004 -0.00009 -0.00005 1.13107 D5 -0.97547 0.00000 -0.00002 -0.00008 -0.00011 -0.97558 D6 -3.10187 0.00000 0.00002 -0.00008 -0.00006 -3.10193 D7 -3.12872 0.00000 -0.00002 -0.00005 -0.00007 -3.12879 D8 1.04788 0.00000 -0.00009 -0.00004 -0.00013 1.04775 D9 -1.07852 0.00000 -0.00005 -0.00004 -0.00009 -1.07860 D10 -0.02827 0.00000 0.00006 0.00013 0.00019 -0.02808 D11 2.07691 0.00000 0.00008 0.00014 0.00022 2.07712 D12 -2.13108 0.00000 0.00012 0.00017 0.00029 -2.13079 D13 -2.14696 0.00000 0.00007 0.00013 0.00020 -2.14677 D14 -0.04179 0.00000 0.00009 0.00013 0.00023 -0.04156 D15 2.03342 0.00001 0.00013 0.00016 0.00030 2.03371 D16 2.07566 0.00000 0.00006 0.00016 0.00022 2.07588 D17 -2.10235 0.00000 0.00008 0.00017 0.00025 -2.10210 D18 -0.02714 0.00000 0.00013 0.00019 0.00032 -0.02682 D19 1.00682 0.00000 -0.00011 -0.00009 -0.00020 1.00662 D20 -1.04253 0.00000 -0.00020 -0.00012 -0.00032 -1.04285 D21 -3.12765 0.00000 -0.00019 -0.00005 -0.00024 -3.12789 D22 3.12348 0.00000 -0.00004 -0.00008 -0.00012 3.12336 D23 1.07413 0.00000 -0.00013 -0.00011 -0.00024 1.07389 D24 -1.01099 0.00000 -0.00012 -0.00004 -0.00016 -1.01115 D25 -1.06451 0.00000 -0.00008 -0.00013 -0.00021 -1.06472 D26 -3.11385 -0.00001 -0.00016 -0.00016 -0.00033 -3.11418 D27 1.08422 0.00000 -0.00015 -0.00009 -0.00025 1.08397 D28 -1.03421 0.00000 -0.00009 -0.00006 -0.00015 -1.03436 D29 3.11458 0.00000 -0.00013 -0.00006 -0.00019 3.11439 D30 1.09613 0.00000 -0.00003 -0.00010 -0.00014 1.09599 D31 1.04960 0.00000 -0.00008 -0.00001 -0.00009 1.04951 D32 -1.08479 0.00000 -0.00013 -0.00001 -0.00013 -1.08492 D33 -3.10324 0.00000 -0.00003 -0.00005 -0.00008 -3.10332 D34 3.12812 0.00000 -0.00009 -0.00006 -0.00015 3.12796 D35 0.99373 0.00000 -0.00013 -0.00006 -0.00020 0.99353 D36 -1.02472 0.00000 -0.00003 -0.00011 -0.00014 -1.02486 D37 1.05674 0.00000 -0.00005 -0.00008 -0.00013 1.05661 D38 -1.07333 0.00000 -0.00010 -0.00007 -0.00017 -1.07350 D39 -3.10378 0.00000 -0.00006 -0.00013 -0.00018 -3.10396 D40 -3.12485 0.00000 -0.00010 -0.00006 -0.00016 -3.12501 D41 1.02827 0.00000 -0.00014 -0.00005 -0.00020 1.02807 D42 -1.00218 0.00000 -0.00010 -0.00011 -0.00021 -1.00239 D43 -0.96568 0.00000 -0.00006 -0.00010 -0.00016 -0.96583 D44 -3.09575 0.00000 -0.00011 -0.00009 -0.00020 -3.09594 D45 1.15699 0.00000 -0.00006 -0.00015 -0.00021 1.15678 D46 -1.05688 0.00000 -0.00008 -0.00008 -0.00017 -1.05704 D47 0.98699 0.00000 -0.00003 -0.00010 -0.00013 0.98686 D48 3.07980 0.00000 -0.00004 -0.00011 -0.00014 3.07965 D49 3.11555 0.00000 -0.00006 -0.00008 -0.00013 3.11542 D50 -1.12376 0.00000 -0.00001 -0.00009 -0.00010 -1.12386 D51 0.96904 0.00000 -0.00001 -0.00010 -0.00011 0.96893 D52 0.98995 0.00000 -0.00010 -0.00007 -0.00017 0.98979 D53 3.03382 0.00001 -0.00005 -0.00009 -0.00014 3.03369 D54 -1.15656 0.00000 -0.00005 -0.00009 -0.00014 -1.15670 D55 1.00777 0.00000 -0.00006 -0.00002 -0.00008 1.00769 D56 -2.10159 0.00000 -0.00007 -0.00012 -0.00020 -2.10178 D57 -1.03771 0.00000 -0.00003 -0.00006 -0.00009 -1.03780 D58 2.13611 0.00000 -0.00004 -0.00016 -0.00020 2.13591 D59 -3.13443 0.00000 -0.00004 -0.00007 -0.00011 -3.13454 D60 0.03939 0.00000 -0.00005 -0.00017 -0.00022 0.03917 D61 0.02733 0.00000 0.00016 0.00014 0.00030 0.02764 D62 -2.11243 0.00000 0.00016 0.00017 0.00033 -2.11210 D63 2.14844 0.00000 0.00012 0.00017 0.00029 2.14873 D64 2.16907 0.00000 0.00032 0.00021 0.00053 2.16959 D65 0.02931 0.00000 0.00032 0.00023 0.00055 0.02986 D66 -1.99302 0.00000 0.00028 0.00024 0.00052 -1.99250 D67 -2.09998 0.00000 0.00026 0.00015 0.00041 -2.09958 D68 2.04345 0.00000 0.00026 0.00017 0.00043 2.04388 D69 0.02112 0.00000 0.00022 0.00018 0.00040 0.02152 D70 1.87850 0.00000 -0.00028 -0.00033 -0.00061 1.87789 D71 -0.22587 -0.00001 -0.00037 -0.00037 -0.00073 -0.22661 D72 -2.29494 0.00000 -0.00031 -0.00038 -0.00069 -2.29563 D73 -1.91298 -0.00001 -0.00020 0.00000 -0.00020 -1.91317 D74 0.17750 0.00000 -0.00016 -0.00002 -0.00019 0.17731 D75 2.25551 0.00000 -0.00017 -0.00001 -0.00018 2.25532 D76 0.00442 0.00000 0.00011 0.00007 0.00018 0.00460 D77 2.12743 0.00000 0.00010 0.00011 0.00021 2.12764 D78 -2.10569 0.00000 0.00011 0.00013 0.00024 -2.10545 D79 3.11408 0.00000 0.00012 0.00018 0.00030 3.11437 D80 -1.04610 0.00000 0.00011 0.00021 0.00032 -1.04577 D81 1.00397 0.00000 0.00012 0.00023 0.00036 1.00432 D82 0.34745 0.00001 0.00028 0.00038 0.00066 0.34811 D83 2.41670 0.00001 0.00028 0.00043 0.00071 2.41740 D84 -1.76649 0.00000 0.00033 0.00035 0.00068 -1.76580 D85 -0.32721 0.00000 -0.00006 -0.00022 -0.00027 -0.32748 D86 -2.39527 -0.00001 -0.00004 -0.00025 -0.00028 -2.39555 D87 1.78810 0.00001 -0.00004 -0.00015 -0.00019 1.78791 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001255 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.621855D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5434 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5581 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5407 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0958 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5456 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5529 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5516 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0945 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5005 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0948 -DE/DX = 0.0 ! ! R14 R(9,10) 1.5565 -DE/DX = 0.0 ! ! R15 R(9,18) 1.4289 -DE/DX = 0.0 ! ! R16 R(9,22) 1.0967 -DE/DX = 0.0 ! ! R17 R(10,19) 1.4296 -DE/DX = 0.0 ! ! R18 R(10,21) 1.095 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5009 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0853 -DE/DX = 0.0 ! ! R21 R(14,15) 1.1044 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1031 -DE/DX = 0.0 ! ! R23 R(18,20) 1.4119 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4124 -DE/DX = 0.0 ! ! R25 R(20,23) 1.0968 -DE/DX = 0.0 ! ! R26 R(20,24) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.2612 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3423 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.8779 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.1024 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.7056 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4529 -DE/DX = 0.0 ! ! A7 A(1,2,9) 110.2528 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.2215 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.1427 -DE/DX = 0.0 ! ! A10 A(9,2,12) 109.2557 -DE/DX = 0.0 ! ! A11 A(9,2,14) 107.1751 -DE/DX = 0.0 ! ! A12 A(12,2,14) 110.7461 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.7508 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.507 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.8673 -DE/DX = 0.0 ! ! A16 A(10,3,11) 109.6558 -DE/DX = 0.0 ! ! A17 A(10,3,13) 106.6847 -DE/DX = 0.0 ! ! A18 A(11,3,13) 112.2483 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5393 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.3476 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9563 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.9836 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0754 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8675 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.3519 -DE/DX = 0.0 ! ! A26 A(2,9,18) 113.6189 -DE/DX = 0.0 ! ! A27 A(2,9,22) 109.4498 -DE/DX = 0.0 ! ! A28 A(10,9,18) 104.8471 -DE/DX = 0.0 ! ! A29 A(10,9,22) 111.54 -DE/DX = 0.0 ! ! A30 A(18,9,22) 106.9539 -DE/DX = 0.0 ! ! A31 A(3,10,9) 109.5647 -DE/DX = 0.0 ! ! A32 A(3,10,19) 113.8563 -DE/DX = 0.0 ! ! A33 A(3,10,21) 109.4265 -DE/DX = 0.0 ! ! A34 A(9,10,19) 104.9041 -DE/DX = 0.0 ! ! A35 A(9,10,21) 111.8648 -DE/DX = 0.0 ! ! A36 A(19,10,21) 107.1901 -DE/DX = 0.0 ! ! A37 A(3,13,14) 115.0143 -DE/DX = 0.0 ! ! A38 A(3,13,17) 122.8976 -DE/DX = 0.0 ! ! A39 A(14,13,17) 122.0613 -DE/DX = 0.0 ! ! A40 A(2,14,13) 107.8806 -DE/DX = 0.0 ! ! A41 A(2,14,15) 110.5534 -DE/DX = 0.0 ! ! A42 A(2,14,16) 109.8861 -DE/DX = 0.0 ! ! A43 A(13,14,15) 111.6086 -DE/DX = 0.0 ! ! A44 A(13,14,16) 111.7529 -DE/DX = 0.0 ! ! A45 A(15,14,16) 105.1716 -DE/DX = 0.0 ! ! A46 A(9,18,20) 108.9862 -DE/DX = 0.0 ! ! A47 A(10,19,20) 109.1238 -DE/DX = 0.0 ! ! A48 A(18,20,19) 108.3991 -DE/DX = 0.0 ! ! A49 A(18,20,23) 108.9513 -DE/DX = 0.0 ! ! A50 A(18,20,24) 110.528 -DE/DX = 0.0 ! ! A51 A(19,20,23) 109.0585 -DE/DX = 0.0 ! ! A52 A(19,20,24) 110.4008 -DE/DX = 0.0 ! ! A53 A(23,20,24) 109.4678 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -57.6252 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.3237 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 59.8427 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 64.8082 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -55.8903 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -177.7239 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -179.2624 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 60.0391 -DE/DX = 0.0 ! ! D9 D(6,1,2,14) -61.7944 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -1.6198 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 118.998 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -122.1016 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.012 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -2.3942 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5062 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 118.9266 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -120.4556 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -1.5552 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 57.6864 -DE/DX = 0.0 ! ! D20 D(1,2,9,18) -59.7326 -DE/DX = 0.0 ! ! D21 D(1,2,9,22) -179.201 -DE/DX = 0.0 ! ! D22 D(12,2,9,10) 178.962 -DE/DX = 0.0 ! ! D23 D(12,2,9,18) 61.5429 -DE/DX = 0.0 ! ! D24 D(12,2,9,22) -57.9254 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -60.9917 -DE/DX = 0.0 ! ! D26 D(14,2,9,18) -178.4107 -DE/DX = 0.0 ! ! D27 D(14,2,9,22) 62.121 -DE/DX = 0.0 ! ! D28 D(1,2,14,13) -59.2561 -DE/DX = 0.0 ! ! D29 D(1,2,14,15) 178.4524 -DE/DX = 0.0 ! ! D30 D(1,2,14,16) 62.8037 -DE/DX = 0.0 ! ! D31 D(9,2,14,13) 60.1378 -DE/DX = 0.0 ! ! D32 D(9,2,14,15) -62.1536 -DE/DX = 0.0 ! ! D33 D(9,2,14,16) -177.8024 -DE/DX = 0.0 ! ! D34 D(12,2,14,13) 179.2279 -DE/DX = 0.0 ! ! D35 D(12,2,14,15) 56.9365 -DE/DX = 0.0 ! ! D36 D(12,2,14,16) -58.7122 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 60.5467 -DE/DX = 0.0 ! ! D38 D(10,3,4,7) -61.4974 -DE/DX = 0.0 ! ! D39 D(10,3,4,8) -177.8334 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -179.0405 -DE/DX = 0.0 ! ! D41 D(11,3,4,7) 58.9154 -DE/DX = 0.0 ! ! D42 D(11,3,4,8) -57.4206 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -55.3292 -DE/DX = 0.0 ! ! D44 D(13,3,4,7) -177.3733 -DE/DX = 0.0 ! ! D45 D(13,3,4,8) 66.2908 -DE/DX = 0.0 ! ! D46 D(4,3,10,9) -60.5545 -DE/DX = 0.0 ! ! D47 D(4,3,10,19) 56.5506 -DE/DX = 0.0 ! ! D48 D(4,3,10,21) 176.4594 -DE/DX = 0.0 ! ! D49 D(11,3,10,9) 178.5081 -DE/DX = 0.0 ! ! D50 D(11,3,10,19) -64.3869 -DE/DX = 0.0 ! ! D51 D(11,3,10,21) 55.522 -DE/DX = 0.0 ! ! D52 D(13,3,10,9) 56.7202 -DE/DX = 0.0 ! ! D53 D(13,3,10,19) 173.8253 -DE/DX = 0.0 ! ! D54 D(13,3,10,21) -66.2658 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) 57.7411 -DE/DX = 0.0 ! ! D56 D(4,3,13,17) -120.4122 -DE/DX = 0.0 ! ! D57 D(10,3,13,14) -59.4565 -DE/DX = 0.0 ! ! D58 D(10,3,13,17) 122.3901 -DE/DX = 0.0 ! ! D59 D(11,3,13,14) -179.5895 -DE/DX = 0.0 ! ! D60 D(11,3,13,17) 2.2571 -DE/DX = 0.0 ! ! D61 D(2,9,10,3) 1.566 -DE/DX = 0.0 ! ! D62 D(2,9,10,19) -121.0331 -DE/DX = 0.0 ! ! D63 D(2,9,10,21) 123.0963 -DE/DX = 0.0 ! ! D64 D(18,9,10,3) 124.2783 -DE/DX = 0.0 ! ! D65 D(18,9,10,19) 1.6792 -DE/DX = 0.0 ! ! D66 D(18,9,10,21) -114.1914 -DE/DX = 0.0 ! ! D67 D(22,9,10,3) -120.3201 -DE/DX = 0.0 ! ! D68 D(22,9,10,19) 117.0808 -DE/DX = 0.0 ! ! D69 D(22,9,10,21) 1.2102 -DE/DX = 0.0 ! ! D70 D(2,9,18,20) 107.6298 -DE/DX = 0.0 ! ! D71 D(10,9,18,20) -12.9416 -DE/DX = 0.0 ! ! D72 D(22,9,18,20) -131.4901 -DE/DX = 0.0 ! ! D73 D(3,10,19,20) -109.6056 -DE/DX = 0.0 ! ! D74 D(9,10,19,20) 10.1699 -DE/DX = 0.0 ! ! D75 D(21,10,19,20) 129.231 -DE/DX = 0.0 ! ! D76 D(3,13,14,2) 0.2531 -DE/DX = 0.0 ! ! D77 D(3,13,14,15) 121.8927 -DE/DX = 0.0 ! ! D78 D(3,13,14,16) -120.6474 -DE/DX = 0.0 ! ! D79 D(17,13,14,2) 178.4236 -DE/DX = 0.0 ! ! D80 D(17,13,14,15) -59.9369 -DE/DX = 0.0 ! ! D81 D(17,13,14,16) 57.5231 -DE/DX = 0.0 ! ! D82 D(9,18,20,19) 19.9074 -DE/DX = 0.0 ! ! D83 D(9,18,20,23) 138.4667 -DE/DX = 0.0 ! ! D84 D(9,18,20,24) -101.2123 -DE/DX = 0.0 ! ! D85 D(10,19,20,18) -18.7476 -DE/DX = 0.0 ! ! D86 D(10,19,20,23) -137.2389 -DE/DX = 0.0 ! ! D87 D(10,19,20,24) 102.4506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688388 -0.675774 1.484239 2 6 0 0.775517 -1.266000 0.060858 3 6 0 0.729794 1.343169 -0.058364 4 6 0 0.636050 0.880152 1.420898 5 1 0 -0.194161 -1.079548 1.990815 6 1 0 1.558271 -1.011224 2.061242 7 1 0 -0.291860 1.266029 1.856964 8 1 0 1.461556 1.323107 1.987468 9 6 0 -0.424660 -0.798643 -0.784701 10 6 0 -0.473816 0.756026 -0.842004 11 1 0 0.711554 2.435770 -0.120034 12 1 0 0.782255 -2.360883 0.104596 13 6 0 1.968867 0.760148 -0.671687 14 6 0 2.053466 -0.737787 -0.629492 15 1 0 2.153513 -1.168170 -1.641653 16 1 0 2.946152 -1.081535 -0.080075 17 1 0 2.763495 1.370514 -1.088596 18 8 0 -1.690124 -1.185352 -0.245415 19 8 0 -1.746800 1.104157 -0.292447 20 6 0 -2.331400 -0.044695 0.284848 21 1 0 -0.453624 1.126969 -1.872042 22 1 0 -0.357230 -1.236633 -1.787926 23 1 0 -3.394784 -0.077765 0.018390 24 1 0 -2.228208 -0.018263 1.382316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543364 0.000000 3 C 2.541155 2.612291 0.000000 4 C 1.558094 2.544627 1.552865 0.000000 5 H 1.094781 2.167897 3.304904 2.203289 0.000000 6 H 1.096429 2.163135 3.274488 2.199508 1.755177 7 H 2.206900 3.282752 2.172144 1.095478 2.351424 8 H 2.201488 3.299386 2.172857 1.094838 2.917904 9 C 2.530229 1.540719 2.539230 2.967849 2.799201 10 C 2.968531 2.542554 1.551614 2.523477 3.387094 11 H 3.500847 3.706738 1.094492 2.190917 4.199222 12 H 2.179867 1.095778 3.708007 3.501191 2.480530 13 C 2.889553 2.462921 1.500460 2.483891 3.892569 14 C 2.516971 1.545557 2.531536 2.971682 3.469098 15 H 3.487154 2.192484 3.292507 3.984663 4.325997 16 H 2.776548 2.183012 3.285103 3.381968 3.761669 17 H 3.887524 3.496356 2.279926 3.326265 4.922734 18 O 2.984743 2.485899 3.504912 3.529022 2.692550 19 O 3.500701 3.479159 2.499088 2.943417 3.520304 20 C 3.309973 3.345847 3.378590 3.309337 2.923874 21 H 3.977273 3.312581 2.176384 3.477322 4.456199 22 H 3.480653 2.168405 3.290651 3.970383 3.785519 23 H 4.379341 4.336487 4.363152 4.374044 3.890761 24 H 2.991529 3.510764 3.560735 3.002102 2.373594 6 7 8 9 10 6 H 0.000000 7 H 2.941190 0.000000 8 H 2.337498 1.759192 0.000000 9 C 3.475140 3.355429 3.967941 0.000000 10 C 3.959973 2.752751 3.474645 1.556501 0.000000 11 H 4.166133 2.506721 2.498417 3.492018 2.178963 12 H 2.500449 4.168814 4.192665 2.165199 3.491259 13 C 3.282568 3.429414 2.765030 2.858597 2.448617 14 C 2.749552 3.962107 3.383211 2.483728 2.943432 15 H 3.753715 4.913806 4.455983 2.741877 3.353330 16 H 2.552723 4.443860 3.501579 3.455271 3.956431 17 H 4.128768 4.245283 3.340578 3.868065 3.304328 18 O 3.987863 3.519149 4.605564 1.428906 2.367334 19 O 4.575826 2.600581 3.942017 2.368758 1.429580 20 C 4.383981 2.889510 4.376792 2.312581 2.315506 21 H 4.908189 3.735103 4.313027 2.211591 1.094982 22 H 4.305351 4.421857 4.910586 1.096742 2.208858 23 H 5.438506 3.848932 5.424367 3.160104 3.157142 24 H 3.972951 2.371527 3.972385 2.925362 2.936838 11 12 13 14 15 11 H 0.000000 12 H 4.802431 0.000000 13 C 2.166303 3.428046 0.000000 14 C 3.483065 2.188449 1.500915 0.000000 15 H 4.169287 2.520377 2.166411 1.104404 0.000000 16 H 4.167308 2.520572 2.167230 1.103136 1.753370 17 H 2.506660 4.390028 1.085262 2.271530 2.668870 18 O 4.346987 2.759898 4.165921 3.789762 4.089416 19 O 2.801147 4.308163 3.750780 4.236553 4.711291 20 C 3.946669 3.884851 4.478284 4.532488 5.008797 21 H 2.477929 4.195189 2.728347 3.362551 3.481078 22 H 4.172614 2.478710 3.262492 2.720712 2.515932 23 H 4.816537 4.761063 5.472391 5.526194 5.893074 24 H 4.113579 4.022851 4.737119 4.785167 5.446665 16 17 18 19 20 16 H 0.000000 17 H 2.657635 0.000000 18 O 4.640384 5.203664 0.000000 19 O 5.181327 4.587762 2.290693 0.000000 20 C 5.390803 5.463252 1.411918 1.412404 0.000000 21 H 4.432507 3.320084 3.085721 2.041555 3.090472 22 H 3.721981 4.126161 2.039259 3.105908 3.100719 23 H 6.420648 6.422409 2.049929 2.051685 1.096759 24 H 5.481162 5.740314 2.073919 2.072778 1.102626 21 22 23 24 21 H 0.000000 22 H 2.367063 0.000000 23 H 3.698046 3.719206 0.000000 24 H 3.879633 3.877554 1.795755 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697996 -0.623662 1.503748 2 6 0 0.779873 -1.264538 0.102124 3 6 0 0.732755 1.338666 -0.110417 4 6 0 0.644856 0.928980 1.384849 5 1 0 -0.182457 -1.009205 2.027871 6 1 0 1.570207 -0.938010 2.089058 7 1 0 -0.281512 1.330042 1.810363 8 1 0 1.472371 1.392152 1.931987 9 6 0 -0.423708 -0.828073 -0.755026 10 6 0 -0.473642 0.723530 -0.867859 11 1 0 0.713886 2.428348 -0.211160 12 1 0 0.787173 -2.357147 0.185075 13 6 0 1.969675 0.734298 -0.707200 14 6 0 2.054974 -0.761140 -0.611637 15 1 0 2.151290 -1.227525 -1.608090 16 1 0 2.949885 -1.084765 -0.053685 17 1 0 2.762477 1.329496 -1.148785 18 8 0 -1.686954 -1.195472 -0.197352 19 8 0 -1.744633 1.090864 -0.326245 20 6 0 -2.326600 -0.036674 0.294126 21 1 0 -0.457537 1.057297 -1.910607 22 1 0 -0.359971 -1.301747 -1.742150 23 1 0 -3.390987 -0.079515 0.033119 24 1 0 -2.219207 0.029124 1.389535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555669 1.1539132 1.0535266 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (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) (A) Beta Orbitals: 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) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.15112 -19.15106 -10.27555 -10.23714 -10.23624 Alpha occ. eigenvalues -- -10.19008 -10.18969 -10.18933 -10.18909 -10.18181 Alpha occ. eigenvalues -- -10.18095 -1.08122 -0.99108 -0.85904 -0.75485 Alpha occ. eigenvalues -- -0.75150 -0.73953 -0.64107 -0.61956 -0.60454 Alpha occ. eigenvalues -- -0.58858 -0.52590 -0.50879 -0.50571 -0.48019 Alpha occ. eigenvalues -- -0.45527 -0.44173 -0.43730 -0.40806 -0.40091 Alpha occ. eigenvalues -- -0.39289 -0.38583 -0.37778 -0.36585 -0.34671 Alpha occ. eigenvalues -- -0.33531 -0.32455 -0.30902 -0.29502 -0.26410 Alpha occ. eigenvalues -- -0.24712 -0.18314 Alpha virt. eigenvalues -- 0.07406 0.10099 0.11015 0.12084 0.12728 Alpha virt. eigenvalues -- 0.13677 0.14451 0.15478 0.16148 0.16913 Alpha virt. eigenvalues -- 0.17960 0.18343 0.19154 0.20357 0.20827 Alpha virt. eigenvalues -- 0.21281 0.22447 0.22695 0.23620 0.24188 Alpha virt. eigenvalues -- 0.25420 0.26007 0.30254 0.33321 0.35891 Alpha virt. eigenvalues -- 0.39266 0.49567 0.50458 0.52278 0.53869 Alpha virt. eigenvalues -- 0.54792 0.55038 0.56132 0.58188 0.59546 Alpha virt. eigenvalues -- 0.61387 0.62716 0.64320 0.65486 0.66103 Alpha virt. eigenvalues -- 0.66863 0.67292 0.69677 0.71683 0.74521 Alpha virt. eigenvalues -- 0.78007 0.79618 0.81043 0.81583 0.82437 Alpha virt. eigenvalues -- 0.83975 0.84698 0.86266 0.87236 0.87506 Alpha virt. eigenvalues -- 0.87746 0.90137 0.90555 0.92251 0.93305 Alpha virt. eigenvalues -- 0.94489 0.95165 0.95628 0.97110 0.99022 Alpha virt. eigenvalues -- 1.02255 1.03736 1.09717 1.11866 1.12715 Alpha virt. eigenvalues -- 1.17896 1.20277 1.24545 1.29969 1.33152 Alpha virt. eigenvalues -- 1.35262 1.36529 1.43459 1.47808 1.51075 Alpha virt. eigenvalues -- 1.53322 1.58738 1.60834 1.62473 1.65072 Alpha virt. eigenvalues -- 1.65829 1.69984 1.71937 1.75244 1.76153 Alpha virt. eigenvalues -- 1.78027 1.81241 1.84069 1.86245 1.87992 Alpha virt. eigenvalues -- 1.90165 1.92319 1.93870 1.95761 2.00114 Alpha virt. eigenvalues -- 2.00593 2.01424 2.03696 2.05907 2.07539 Alpha virt. eigenvalues -- 2.08034 2.10229 2.13599 2.16441 2.19695 Alpha virt. eigenvalues -- 2.21017 2.24068 2.25639 2.30693 2.31998 Alpha virt. eigenvalues -- 2.33442 2.37590 2.41240 2.42356 2.44927 Alpha virt. eigenvalues -- 2.46932 2.47927 2.48846 2.54153 2.61436 Alpha virt. eigenvalues -- 2.62840 2.67974 2.68404 2.71141 2.71456 Alpha virt. eigenvalues -- 2.73055 2.77800 2.82254 2.82423 2.86536 Alpha virt. eigenvalues -- 2.89895 2.93178 3.13908 4.02314 4.15377 Alpha virt. eigenvalues -- 4.18949 4.26385 4.27966 4.41190 4.44058 Alpha virt. eigenvalues -- 4.54523 4.58077 4.71846 4.99164 Beta occ. eigenvalues -- -19.15112 -19.15073 -10.27553 -10.23633 -10.23605 Beta occ. eigenvalues -- -10.19088 -10.19055 -10.18906 -10.18103 -10.18069 Beta occ. eigenvalues -- -10.17593 -1.08086 -0.99063 -0.85375 -0.75320 Beta occ. eigenvalues -- -0.74961 -0.72784 -0.63946 -0.61810 -0.59578 Beta occ. eigenvalues -- -0.58276 -0.52526 -0.50544 -0.50068 -0.47819 Beta occ. eigenvalues -- -0.45116 -0.44043 -0.43379 -0.40645 -0.39764 Beta occ. eigenvalues -- -0.38952 -0.38256 -0.37405 -0.36109 -0.34479 Beta occ. eigenvalues -- -0.33487 -0.32255 -0.30520 -0.29371 -0.26019 Beta occ. eigenvalues -- -0.24637 Beta virt. eigenvalues -- -0.03986 0.07483 0.10177 0.11217 0.12399 Beta virt. eigenvalues -- 0.12934 0.13883 0.14661 0.16001 0.16277 Beta virt. eigenvalues -- 0.17098 0.18181 0.18617 0.19262 0.20596 Beta virt. eigenvalues -- 0.21072 0.21437 0.22536 0.22836 0.23808 Beta virt. eigenvalues -- 0.24343 0.25507 0.26519 0.30562 0.33694 Beta virt. eigenvalues -- 0.36702 0.39477 0.49778 0.50651 0.52669 Beta virt. eigenvalues -- 0.54066 0.55096 0.55459 0.56959 0.58448 Beta virt. eigenvalues -- 0.61279 0.61876 0.63014 0.65228 0.65844 Beta virt. eigenvalues -- 0.66744 0.67422 0.68156 0.70082 0.72276 Beta virt. eigenvalues -- 0.75013 0.78258 0.79826 0.81308 0.81839 Beta virt. eigenvalues -- 0.82549 0.84084 0.85008 0.86475 0.87363 Beta virt. eigenvalues -- 0.87746 0.88266 0.90680 0.90859 0.92462 Beta virt. eigenvalues -- 0.93504 0.94687 0.95324 0.95837 0.97338 Beta virt. eigenvalues -- 0.99328 1.02375 1.03838 1.10081 1.12106 Beta virt. eigenvalues -- 1.12890 1.18299 1.20537 1.25208 1.30303 Beta virt. eigenvalues -- 1.33353 1.35568 1.36579 1.43563 1.47969 Beta virt. eigenvalues -- 1.51554 1.53591 1.59027 1.61414 1.62928 Beta virt. eigenvalues -- 1.65263 1.66977 1.70291 1.72397 1.75379 Beta virt. eigenvalues -- 1.76381 1.78105 1.82033 1.84675 1.86588 Beta virt. eigenvalues -- 1.89327 1.91104 1.92605 1.94449 1.96022 Beta virt. eigenvalues -- 2.00257 2.00928 2.01579 2.03866 2.06306 Beta virt. eigenvalues -- 2.08164 2.08438 2.10629 2.14692 2.17023 Beta virt. eigenvalues -- 2.20313 2.21500 2.24268 2.26120 2.31667 Beta virt. eigenvalues -- 2.32484 2.33678 2.38345 2.41565 2.43177 Beta virt. eigenvalues -- 2.45196 2.46990 2.48051 2.50236 2.54484 Beta virt. eigenvalues -- 2.61660 2.63068 2.68078 2.68719 2.71452 Beta virt. eigenvalues -- 2.71698 2.73458 2.78339 2.82332 2.82515 Beta virt. eigenvalues -- 2.86649 2.90156 2.93276 3.13964 4.02481 Beta virt. eigenvalues -- 4.15857 4.19120 4.26773 4.28841 4.41247 Beta virt. eigenvalues -- 4.44773 4.55032 4.58304 4.71933 4.99227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079842 0.357313 -0.041520 0.349739 0.369384 0.367470 2 C 0.357313 5.048175 0.015988 -0.042336 -0.033215 -0.032340 3 C -0.041520 0.015988 5.014108 0.348433 0.002077 0.001699 4 C 0.349739 -0.042336 0.348433 5.110473 -0.032785 -0.031097 5 H 0.369384 -0.033215 0.002077 -0.032785 0.583166 -0.035530 6 H 0.367470 -0.032340 0.001699 -0.031097 -0.035530 0.599180 7 H -0.032496 0.001738 -0.033626 0.359867 -0.011252 0.003922 8 H -0.030202 0.001967 -0.031069 0.366199 0.003855 -0.011010 9 C -0.029872 0.354705 -0.051011 -0.020920 -0.008709 0.004775 10 C -0.020963 -0.048373 0.348852 -0.033009 0.001725 0.000098 11 H 0.005192 -0.000204 0.371217 -0.041311 -0.000129 -0.000146 12 H -0.040920 0.372092 0.000108 0.005124 -0.002268 -0.002272 13 C -0.019959 -0.050840 0.362598 -0.045230 0.000211 0.000445 14 C -0.032324 0.330989 -0.051487 -0.019628 0.005404 -0.006771 15 H 0.005548 -0.034448 0.002071 -0.000089 -0.000169 -0.000019 16 H -0.006498 -0.026128 0.001684 0.000902 -0.000083 0.004929 17 H -0.000020 0.003709 -0.032673 0.003114 0.000013 -0.000010 18 O 0.000159 -0.047335 -0.000164 0.000231 0.007724 0.000099 19 O 0.000403 -0.000546 -0.044987 -0.000878 -0.000232 -0.000013 20 C 0.000926 0.000900 0.001210 0.000401 -0.000194 0.000015 21 H -0.000008 0.003515 -0.063422 0.006486 -0.000023 0.000011 22 H 0.006395 -0.064037 0.003557 -0.000052 0.000179 -0.000173 23 H 0.000129 -0.000414 -0.000417 0.000123 0.000111 -0.000002 24 H -0.001186 0.002648 0.002493 -0.000809 0.000366 0.000026 7 8 9 10 11 12 1 C -0.032496 -0.030202 -0.029872 -0.020963 0.005192 -0.040920 2 C 0.001738 0.001967 0.354705 -0.048373 -0.000204 0.372092 3 C -0.033626 -0.031069 -0.051011 0.348852 0.371217 0.000108 4 C 0.359867 0.366199 -0.020920 -0.033009 -0.041311 0.005124 5 H -0.011252 0.003855 -0.008709 0.001725 -0.000129 -0.002268 6 H 0.003922 -0.011010 0.004775 0.000098 -0.000146 -0.002272 7 H 0.588847 -0.034783 0.001889 -0.008612 -0.001352 -0.000124 8 H -0.034783 0.594261 0.000143 0.004726 -0.002493 -0.000144 9 C 0.001889 0.000143 4.885470 0.329140 0.005538 -0.037480 10 C -0.008612 0.004726 0.329140 4.920216 -0.037429 0.005514 11 H -0.001352 -0.002493 0.005538 -0.037429 0.612495 0.000005 12 H -0.000124 -0.000144 -0.037480 0.005514 0.000005 0.611929 13 C 0.006296 -0.002163 -0.009902 -0.045987 -0.035797 0.005286 14 C 0.000042 0.000698 -0.034045 -0.012769 0.005930 -0.036998 15 H 0.000018 0.000014 -0.005576 0.000397 -0.000137 -0.002775 16 H -0.000008 -0.000145 0.004089 0.000115 -0.000138 -0.002670 17 H -0.000168 0.000509 0.000115 0.002093 -0.006033 -0.000122 18 O -0.000179 -0.000013 0.238222 -0.033792 -0.000071 0.000401 19 O 0.009447 0.000153 -0.033200 0.224043 0.000757 -0.000067 20 C -0.000265 0.000019 -0.058431 -0.058034 -0.000356 -0.000394 21 H 0.000232 -0.000165 -0.036103 0.369606 -0.005106 -0.000175 22 H -0.000020 0.000011 0.370914 -0.037289 -0.000168 -0.004825 23 H 0.000139 -0.000001 0.003170 0.002729 -0.000002 -0.000004 24 H -0.000126 0.000011 0.001564 0.002368 0.000064 0.000088 13 14 15 16 17 18 1 C -0.019959 -0.032324 0.005548 -0.006498 -0.000020 0.000159 2 C -0.050840 0.330989 -0.034448 -0.026128 0.003709 -0.047335 3 C 0.362598 -0.051487 0.002071 0.001684 -0.032673 -0.000164 4 C -0.045230 -0.019628 -0.000089 0.000902 0.003114 0.000231 5 H 0.000211 0.005404 -0.000169 -0.000083 0.000013 0.007724 6 H 0.000445 -0.006771 -0.000019 0.004929 -0.000010 0.000099 7 H 0.006296 0.000042 0.000018 -0.000008 -0.000168 -0.000179 8 H -0.002163 0.000698 0.000014 -0.000145 0.000509 -0.000013 9 C -0.009902 -0.034045 -0.005576 0.004089 0.000115 0.238222 10 C -0.045987 -0.012769 0.000397 0.000115 0.002093 -0.033792 11 H -0.035797 0.005930 -0.000137 -0.000138 -0.006033 -0.000071 12 H 0.005286 -0.036998 -0.002775 -0.002670 -0.000122 0.000401 13 C 5.300327 0.374523 -0.042510 -0.039889 0.364030 0.000375 14 C 0.374523 5.095476 0.359743 0.356621 -0.043161 0.002723 15 H -0.042510 0.359743 0.612611 -0.042524 -0.000867 0.000018 16 H -0.039889 0.356621 -0.042524 0.604655 -0.000889 -0.000057 17 H 0.364030 -0.043161 -0.000867 -0.000889 0.579040 0.000002 18 O 0.000375 0.002723 0.000018 -0.000057 0.000002 8.249225 19 O 0.003143 0.000345 -0.000004 0.000002 -0.000046 -0.048623 20 C -0.000124 -0.000121 0.000001 0.000003 0.000000 0.265268 21 H 0.006128 -0.000179 -0.000083 0.000037 0.000271 0.002423 22 H -0.000961 0.000932 0.006256 -0.000288 0.000008 -0.041227 23 H 0.000013 0.000013 0.000000 0.000000 0.000000 -0.033886 24 H -0.000089 -0.000120 -0.000002 0.000002 0.000000 -0.052773 19 20 21 22 23 24 1 C 0.000403 0.000926 -0.000008 0.006395 0.000129 -0.001186 2 C -0.000546 0.000900 0.003515 -0.064037 -0.000414 0.002648 3 C -0.044987 0.001210 -0.063422 0.003557 -0.000417 0.002493 4 C -0.000878 0.000401 0.006486 -0.000052 0.000123 -0.000809 5 H -0.000232 -0.000194 -0.000023 0.000179 0.000111 0.000366 6 H -0.000013 0.000015 0.000011 -0.000173 -0.000002 0.000026 7 H 0.009447 -0.000265 0.000232 -0.000020 0.000139 -0.000126 8 H 0.000153 0.000019 -0.000165 0.000011 -0.000001 0.000011 9 C -0.033200 -0.058431 -0.036103 0.370914 0.003170 0.001564 10 C 0.224043 -0.058034 0.369606 -0.037289 0.002729 0.002368 11 H 0.000757 -0.000356 -0.005106 -0.000168 -0.000002 0.000064 12 H -0.000067 -0.000394 -0.000175 -0.004825 -0.000004 0.000088 13 C 0.003143 -0.000124 0.006128 -0.000961 0.000013 -0.000089 14 C 0.000345 -0.000121 -0.000179 0.000932 0.000013 -0.000120 15 H -0.000004 0.000001 -0.000083 0.006256 0.000000 -0.000002 16 H 0.000002 0.000003 0.000037 -0.000288 0.000000 0.000002 17 H -0.000046 0.000000 0.000271 0.000008 0.000000 0.000000 18 O -0.048623 0.265268 0.002423 -0.041227 -0.033886 -0.052773 19 O 8.259495 0.264043 -0.041134 0.002422 -0.033401 -0.053613 20 C 0.264043 4.641224 0.005619 0.005902 0.372740 0.353154 21 H -0.041134 0.005619 0.620675 -0.007001 0.000251 -0.000599 22 H 0.002422 0.005902 -0.007001 0.625032 0.000219 -0.000602 23 H -0.033401 0.372740 0.000251 0.000219 0.618183 -0.073264 24 H -0.053613 0.353154 -0.000599 -0.000602 -0.073264 0.700960 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000611 -0.000383 0.001706 -0.003712 0.000292 -0.000475 2 C -0.000383 0.000639 0.001357 0.000290 0.000147 0.000258 3 C 0.001706 0.001357 -0.061262 0.007286 -0.000041 -0.000061 4 C -0.003712 0.000290 0.007286 0.091148 0.000054 0.000408 5 H 0.000292 0.000147 -0.000041 0.000054 -0.000464 -0.000049 6 H -0.000475 0.000258 -0.000061 0.000408 -0.000049 0.000635 7 H -0.000356 -0.000111 -0.000613 -0.012290 -0.000072 -0.000181 8 H 0.000484 -0.000056 -0.000022 -0.005701 -0.000024 -0.000182 9 C -0.000911 -0.000573 0.000484 0.000788 -0.000006 0.000040 10 C 0.000483 0.000440 0.016103 -0.016419 -0.000006 -0.000036 11 H 0.000008 0.000000 0.002424 -0.000508 0.000000 0.000000 12 H 0.000283 -0.000084 -0.000096 0.000025 -0.000021 0.000015 13 C 0.002784 -0.005753 -0.036272 -0.029894 -0.000015 -0.000702 14 C 0.000263 0.005487 -0.002991 0.000951 -0.000030 0.000035 15 H 0.000686 0.000571 0.000881 -0.000530 0.000000 -0.000062 16 H -0.002290 0.000396 -0.000401 0.001448 -0.000005 0.000634 17 H -0.000021 0.000007 0.000176 -0.000051 0.000000 -0.000002 18 O -0.000013 0.000053 -0.000051 0.000014 0.000022 0.000000 19 O -0.000033 -0.000098 -0.001498 0.003117 -0.000002 0.000003 20 C 0.000015 0.000023 -0.000039 -0.000100 0.000010 0.000002 21 H -0.000052 -0.000168 -0.001400 0.000809 -0.000001 0.000001 22 H 0.000088 0.000569 0.000131 -0.000108 0.000003 -0.000004 23 H 0.000002 -0.000005 0.000001 0.000015 0.000000 0.000000 24 H -0.000034 0.000007 0.000001 -0.000163 0.000018 -0.000004 7 8 9 10 11 12 1 C -0.000356 0.000484 -0.000911 0.000483 0.000008 0.000283 2 C -0.000111 -0.000056 -0.000573 0.000440 0.000000 -0.000084 3 C -0.000613 -0.000022 0.000484 0.016103 0.002424 -0.000096 4 C -0.012290 -0.005701 0.000788 -0.016419 -0.000508 0.000025 5 H -0.000072 -0.000024 -0.000006 -0.000006 0.000000 -0.000021 6 H -0.000181 -0.000182 0.000040 -0.000036 0.000000 0.000015 7 H 0.018219 0.002154 -0.000067 0.003437 0.000060 -0.000002 8 H 0.002154 -0.001085 -0.000029 0.000374 0.000017 0.000002 9 C -0.000067 -0.000029 -0.001135 -0.002421 -0.000001 0.000258 10 C 0.003437 0.000374 -0.002421 0.083672 -0.000364 0.000039 11 H 0.000060 0.000017 -0.000001 -0.000364 0.001536 0.000000 12 H -0.000002 0.000002 0.000258 0.000039 0.000000 -0.002039 13 C 0.001691 0.004154 0.002604 -0.022142 -0.001918 0.000184 14 C -0.000058 -0.000048 0.000117 0.000787 -0.000032 0.000266 15 H 0.000016 0.000025 -0.002067 0.000533 0.000001 0.000101 16 H -0.000054 -0.000229 0.000565 -0.000233 -0.000002 0.000076 17 H 0.000003 -0.000028 -0.000017 0.000028 0.000374 0.000005 18 O 0.000009 0.000000 0.000359 -0.000043 0.000000 -0.000017 19 O -0.001828 -0.000045 0.000362 -0.018348 0.000024 -0.000001 20 C 0.000037 0.000000 0.000134 0.001385 -0.000003 -0.000003 21 H -0.000128 -0.000015 0.000844 -0.010736 0.000011 0.000002 22 H 0.000013 0.000002 -0.001282 0.000502 0.000000 0.000024 23 H -0.000034 0.000000 -0.000009 -0.000221 0.000000 0.000000 24 H 0.000363 0.000007 -0.000025 0.000314 0.000000 0.000001 13 14 15 16 17 18 1 C 0.002784 0.000263 0.000686 -0.002290 -0.000021 -0.000013 2 C -0.005753 0.005487 0.000571 0.000396 0.000007 0.000053 3 C -0.036272 -0.002991 0.000881 -0.000401 0.000176 -0.000051 4 C -0.029894 0.000951 -0.000530 0.001448 -0.000051 0.000014 5 H -0.000015 -0.000030 0.000000 -0.000005 0.000000 0.000022 6 H -0.000702 0.000035 -0.000062 0.000634 -0.000002 0.000000 7 H 0.001691 -0.000058 0.000016 -0.000054 0.000003 0.000009 8 H 0.004154 -0.000048 0.000025 -0.000229 -0.000028 0.000000 9 C 0.002604 0.000117 -0.002067 0.000565 -0.000017 0.000359 10 C -0.022142 0.000787 0.000533 -0.000233 0.000028 -0.000043 11 H -0.001918 -0.000032 0.000001 -0.000002 0.000374 0.000000 12 H 0.000184 0.000266 0.000101 0.000076 0.000005 -0.000017 13 C 1.176005 -0.028374 -0.024397 -0.022729 -0.002025 0.000029 14 C -0.028374 -0.075607 0.008502 0.009187 0.000986 -0.000026 15 H -0.024397 0.008502 0.078261 -0.018654 0.000111 -0.000009 16 H -0.022729 0.009187 -0.018654 0.076193 0.000070 0.000000 17 H -0.002025 0.000986 0.000111 0.000070 -0.049705 0.000000 18 O 0.000029 -0.000026 -0.000009 0.000000 0.000000 -0.000072 19 O 0.001076 -0.000031 -0.000016 0.000003 0.000001 0.000057 20 C -0.000048 -0.000004 0.000002 0.000000 0.000000 -0.000179 21 H 0.007945 -0.000096 -0.000386 0.000042 -0.000040 0.000040 22 H -0.001445 0.000028 0.001233 -0.000122 -0.000003 -0.000239 23 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000068 24 H -0.000006 0.000002 0.000000 0.000000 0.000000 0.000083 19 20 21 22 23 24 1 C -0.000033 0.000015 -0.000052 0.000088 0.000002 -0.000034 2 C -0.000098 0.000023 -0.000168 0.000569 -0.000005 0.000007 3 C -0.001498 -0.000039 -0.001400 0.000131 0.000001 0.000001 4 C 0.003117 -0.000100 0.000809 -0.000108 0.000015 -0.000163 5 H -0.000002 0.000010 -0.000001 0.000003 0.000000 0.000018 6 H 0.000003 0.000002 0.000001 -0.000004 0.000000 -0.000004 7 H -0.001828 0.000037 -0.000128 0.000013 -0.000034 0.000363 8 H -0.000045 0.000000 -0.000015 0.000002 0.000000 0.000007 9 C 0.000362 0.000134 0.000844 -0.001282 -0.000009 -0.000025 10 C -0.018348 0.001385 -0.010736 0.000502 -0.000221 0.000314 11 H 0.000024 -0.000003 0.000011 0.000000 0.000000 0.000000 12 H -0.000001 -0.000003 0.000002 0.000024 0.000000 0.000001 13 C 0.001076 -0.000048 0.007945 -0.001445 0.000003 -0.000006 14 C -0.000031 -0.000004 -0.000096 0.000028 0.000000 0.000002 15 H -0.000016 0.000002 -0.000386 0.001233 0.000000 0.000000 16 H 0.000003 0.000000 0.000042 -0.000122 0.000000 0.000000 17 H 0.000001 0.000000 -0.000040 -0.000003 0.000000 0.000000 18 O 0.000057 -0.000179 0.000040 -0.000239 -0.000068 0.000083 19 O 0.023683 -0.001198 0.002620 -0.000194 0.000049 -0.000254 20 C -0.001198 0.001155 -0.000239 0.000027 0.000023 -0.000117 21 H 0.002620 -0.000239 0.003242 -0.000611 0.000032 -0.000014 22 H -0.000194 0.000027 -0.000611 0.002581 -0.000016 0.000008 23 H 0.000049 0.000023 0.000032 -0.000016 0.000784 -0.000118 24 H -0.000254 -0.000117 -0.000014 0.000008 -0.000118 -0.000042 Mulliken charges and spin densities: 1 2 1 C -0.286533 -0.001797 2 C -0.113524 0.003014 3 C -0.125720 -0.074198 4 C -0.282949 0.036878 5 H 0.150373 -0.000192 6 H 0.136716 0.000272 7 H 0.150574 0.010210 8 H 0.139623 -0.000242 9 C 0.125515 -0.001985 10 C 0.124634 0.037129 11 H 0.129673 0.001627 12 H 0.130691 -0.000983 13 C -0.129925 1.020754 14 C -0.295837 -0.080687 15 H 0.142524 0.044801 16 H 0.146277 0.043895 17 H 0.131084 -0.050129 18 O -0.508751 -0.000054 19 O -0.507508 0.007448 20 C 0.206490 0.000884 21 H 0.138746 0.001703 22 H 0.134817 0.001185 23 H 0.143572 0.000438 24 H 0.119438 0.000028 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000556 -0.001717 2 C 0.017167 0.002031 3 C 0.003953 -0.072571 4 C 0.007248 0.046845 9 C 0.260333 -0.000800 10 C 0.263379 0.038833 13 C 0.001159 0.970625 14 C -0.007036 0.008008 18 O -0.508751 -0.000054 19 O -0.507508 0.007448 20 C 0.469500 0.001350 Electronic spatial extent (au): = 1367.7823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4880 Y= -0.0657 Z= 0.1158 Tot= 1.4939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4002 YY= -68.4632 ZZ= -64.0936 XY= -0.2260 XZ= -1.9050 YZ= 0.2256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5855 YY= -2.4775 ZZ= 1.8921 XY= -0.2260 XZ= -1.9050 YZ= 0.2256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.1548 YYY= 1.0189 ZZZ= -4.0676 XYY= 6.5365 XXY= -0.6706 XXZ= 4.0726 XZZ= -5.6115 YZZ= -0.8038 YYZ= -1.5069 XYZ= -0.9762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.7656 YYYY= -465.9598 ZZZZ= -392.1855 XXXY= 2.8223 XXXZ= -8.2562 YYYX= 0.7104 YYYZ= -1.3306 ZZZX= 4.9363 ZZZY= 0.9231 XXYY= -248.8080 XXZZ= -217.6345 YYZZ= -141.1876 XXYZ= -2.0321 YYXZ= -2.2618 ZZXY= 0.0549 N-N= 6.884091207436D+02 E-N=-2.543158839084D+03 KE= 4.965802364322D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00202 -2.26831 -0.80939 -0.75663 2 C(13) 0.00097 1.08711 0.38791 0.36262 3 C(13) -0.02376 -26.70685 -9.52967 -8.90845 4 C(13) 0.04573 51.41005 18.34438 17.14855 5 H(1) -0.00001 -0.02686 -0.00958 -0.00896 6 H(1) 0.00012 0.51757 0.18468 0.17264 7 H(1) 0.00365 16.32623 5.82560 5.44584 8 H(1) -0.00063 -2.81212 -1.00343 -0.93802 9 C(13) -0.00185 -2.07610 -0.74080 -0.69251 10 C(13) 0.05825 65.48628 23.36713 21.84387 11 H(1) 0.00053 2.37842 0.84868 0.79335 12 H(1) -0.00046 -2.03654 -0.72669 -0.67932 13 C(13) 0.11461 128.84384 45.97469 42.97768 14 C(13) -0.02615 -29.39308 -10.48818 -9.80448 15 H(1) 0.02334 104.31159 37.22097 34.79460 16 H(1) 0.02286 102.16913 36.45649 34.07995 17 H(1) -0.01521 -67.98012 -24.25700 -22.67573 18 O(17) -0.00002 0.01030 0.00367 0.00343 19 O(17) 0.01223 -7.41520 -2.64593 -2.47344 20 C(13) -0.00011 -0.11895 -0.04244 -0.03968 21 H(1) -0.00071 -3.18438 -1.13627 -1.06220 22 H(1) 0.00047 2.10563 0.75134 0.70236 23 H(1) 0.00023 1.01685 0.36284 0.33918 24 H(1) -0.00006 -0.27669 -0.09873 -0.09229 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001167 -0.001107 0.002274 2 Atom -0.001985 0.005650 -0.003664 3 Atom 0.004115 -0.011125 0.007010 4 Atom -0.020291 -0.028345 0.048636 5 Atom -0.000354 -0.000269 0.000623 6 Atom -0.003405 -0.000363 0.003768 7 Atom 0.003083 -0.004449 0.001367 8 Atom -0.004105 -0.008307 0.012411 9 Atom 0.005319 -0.000418 -0.004901 10 Atom 0.021376 -0.009623 -0.011752 11 Atom 0.000173 0.005567 -0.005741 12 Atom -0.001597 0.003894 -0.002297 13 Atom -0.213654 -0.515950 0.729604 14 Atom -0.011396 0.013075 -0.001679 15 Atom -0.009009 0.013651 -0.004642 16 Atom -0.003062 0.010836 -0.007774 17 Atom 0.020397 -0.025696 0.005299 18 Atom 0.000732 -0.000598 -0.000134 19 Atom 0.047178 -0.024119 -0.023059 20 Atom 0.002328 -0.000789 -0.001539 21 Atom 0.008857 -0.009202 0.000345 22 Atom 0.002435 0.001071 -0.003506 23 Atom 0.001891 -0.000905 -0.000986 24 Atom 0.001828 -0.001414 -0.000415 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002921 -0.005516 -0.005061 2 Atom 0.007717 -0.003224 -0.004774 3 Atom -0.007554 -0.001843 0.006359 4 Atom 0.005642 -0.028799 -0.016371 5 Atom 0.001815 -0.002489 -0.002313 6 Atom 0.000488 -0.001825 -0.005014 7 Atom -0.003286 -0.005722 0.001406 8 Atom -0.000006 -0.000584 0.005906 9 Atom 0.006901 -0.001089 -0.000379 10 Atom 0.022783 0.020907 0.013924 11 Atom -0.011888 -0.002740 0.004894 12 Atom 0.003051 -0.001019 -0.002205 13 Atom 0.054002 0.625883 0.108407 14 Atom -0.002504 0.006259 -0.001257 15 Atom -0.003182 -0.001361 0.008220 16 Atom -0.009207 0.003291 -0.004989 17 Atom 0.058665 -0.017356 -0.027346 18 Atom 0.002144 -0.001545 -0.000505 19 Atom -0.000897 0.015650 -0.002093 20 Atom 0.002157 -0.001824 -0.001563 21 Atom -0.003050 0.007646 -0.000642 22 Atom 0.005074 0.001954 0.002133 23 Atom 0.000605 -0.000296 -0.000180 24 Atom 0.000916 -0.001506 -0.000416 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -0.738 -0.263 -0.246 0.6188 0.3806 0.6872 1 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 -0.6038 0.7900 0.1061 Bcc 0.0095 1.277 0.456 0.426 -0.5025 -0.4806 0.7187 Baa -0.0068 -0.915 -0.326 -0.305 0.8657 -0.4687 0.1756 2 C(13) Bbb -0.0057 -0.762 -0.272 -0.254 0.0172 0.3784 0.9255 Bcc 0.0125 1.676 0.598 0.559 0.5002 0.7982 -0.3357 Baa -0.0155 -2.076 -0.741 -0.692 0.3311 0.9147 -0.2316 3 C(13) Bbb 0.0037 0.495 0.177 0.165 0.7605 -0.1133 0.6394 Bcc 0.0118 1.580 0.564 0.527 -0.5586 0.3878 0.7332 Baa -0.0317 -4.257 -1.519 -1.420 0.1908 0.9462 0.2612 4 C(13) Bbb -0.0307 -4.115 -1.468 -1.373 0.9229 -0.2636 0.2807 Bcc 0.0624 8.372 2.987 2.793 -0.3345 -0.1874 0.9236 Baa -0.0024 -1.287 -0.459 -0.429 0.7051 0.1506 0.6929 5 H(1) Bbb -0.0021 -1.107 -0.395 -0.369 -0.4637 0.8372 0.2898 Bcc 0.0045 2.394 0.854 0.799 -0.5365 -0.5257 0.6602 Baa -0.0043 -2.301 -0.821 -0.768 0.6927 0.5322 0.4867 6 H(1) Bbb -0.0031 -1.658 -0.592 -0.553 0.7024 -0.6508 -0.2881 Bcc 0.0074 3.960 1.413 1.321 -0.1634 -0.5414 0.8247 Baa -0.0058 -3.099 -1.106 -1.034 0.4402 0.8799 0.1787 7 H(1) Bbb -0.0031 -1.643 -0.586 -0.548 0.4971 -0.4046 0.7676 Bcc 0.0089 4.742 1.692 1.582 0.7477 -0.2491 -0.6155 Baa -0.0099 -5.269 -1.880 -1.758 -0.0249 0.9662 -0.2567 8 H(1) Bbb -0.0041 -2.198 -0.784 -0.733 0.9992 0.0321 0.0238 Bcc 0.0140 7.467 2.664 2.491 -0.0313 0.2559 0.9662 Baa -0.0053 -0.710 -0.253 -0.237 0.4471 -0.5800 0.6809 9 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 -0.3328 0.5988 0.7285 Bcc 0.0100 1.343 0.479 0.448 0.8303 0.5523 -0.0747 Baa -0.0247 -3.308 -1.180 -1.104 0.0124 -0.6896 0.7241 10 C(13) Bbb -0.0199 -2.669 -0.952 -0.890 0.5995 -0.5744 -0.5574 Bcc 0.0445 5.978 2.133 1.994 0.8003 0.4410 0.4063 Baa -0.0096 -5.140 -1.834 -1.715 0.6916 0.6453 -0.3245 11 H(1) Bbb -0.0068 -3.633 -1.296 -1.212 0.4042 0.0266 0.9143 Bcc 0.0164 8.773 3.131 2.926 -0.5987 0.7634 0.2424 Baa -0.0030 -1.615 -0.576 -0.539 0.4838 0.0649 0.8728 12 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.7828 -0.4780 -0.3984 Bcc 0.0060 3.184 1.136 1.062 0.3913 0.8760 -0.2820 Baa -0.5257 -70.546 -25.173 -23.532 0.8861 0.1066 -0.4510 13 C(13) Bbb -0.5253 -70.491 -25.153 -23.513 -0.1299 0.9913 -0.0208 Bcc 1.0510 141.037 50.326 47.045 0.4449 0.0771 0.8923 Baa -0.0146 -1.955 -0.697 -0.652 0.9002 0.0619 -0.4311 14 C(13) Bbb 0.0010 0.132 0.047 0.044 0.4150 0.1786 0.8921 Bcc 0.0136 1.823 0.650 0.608 -0.1323 0.9820 -0.1351 Baa -0.0095 -5.055 -1.804 -1.686 0.9885 0.0937 0.1190 15 H(1) Bbb -0.0078 -4.153 -1.482 -1.385 -0.0769 -0.3670 0.9271 Bcc 0.0173 9.208 3.286 3.071 -0.1305 0.9255 0.3555 Baa -0.0095 -5.054 -1.804 -1.686 -0.4176 0.0338 0.9080 16 H(1) Bbb -0.0074 -3.937 -1.405 -1.313 0.7952 0.4970 0.3472 Bcc 0.0169 8.992 3.208 2.999 -0.4396 0.8671 -0.2344 Baa -0.0681 -36.361 -12.975 -12.129 -0.5164 0.8353 0.1890 17 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 0.4413 0.0704 0.8946 Bcc 0.0736 39.252 14.006 13.093 0.7339 0.5453 -0.4050 Baa -0.0023 0.169 0.060 0.056 -0.6423 0.7102 -0.2882 18 O(17) Bbb -0.0007 0.053 0.019 0.018 0.1686 0.4977 0.8508 Bcc 0.0031 -0.222 -0.079 -0.074 0.7477 0.4979 -0.4394 Baa -0.0274 1.985 0.708 0.662 -0.1731 0.4915 0.8535 19 O(17) Bbb -0.0231 1.671 0.596 0.557 0.1175 0.8707 -0.4776 Bcc 0.0505 -3.656 -1.305 -1.220 0.9779 -0.0176 0.2085 Baa -0.0028 -0.372 -0.133 -0.124 0.0367 0.5932 0.8042 20 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 -0.5834 0.6661 -0.4647 Bcc 0.0044 0.585 0.209 0.195 0.8114 0.4521 -0.3705 Baa -0.0098 -5.205 -1.857 -1.736 0.1953 0.9770 -0.0858 21 H(1) Bbb -0.0040 -2.122 -0.757 -0.708 -0.4741 0.1706 0.8638 Bcc 0.0137 7.327 2.615 2.444 0.8586 -0.1281 0.4965 Baa -0.0043 -2.319 -0.828 -0.774 0.0200 -0.3825 0.9238 22 H(1) Bbb -0.0033 -1.744 -0.622 -0.582 0.6896 -0.6637 -0.2897 Bcc 0.0076 4.064 1.450 1.356 0.7239 0.6428 0.2505 Baa -0.0011 -0.609 -0.217 -0.203 -0.0767 0.7215 0.6882 23 H(1) Bbb -0.0009 -0.486 -0.173 -0.162 0.2187 -0.6612 0.7176 Bcc 0.0021 1.095 0.391 0.365 0.9728 0.2056 -0.1070 Baa -0.0017 -0.883 -0.315 -0.295 -0.2409 0.9700 0.0327 24 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.4291 0.0762 0.9000 Bcc 0.0028 1.506 0.538 0.502 0.8705 0.2309 -0.4346 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|UB3LYP|6-31G(d)|C9H13O2(2)|KZ1015| 14-Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,2|C,0.6883881329,-0.6757735319,1. 4842389331|C,0.775517198,-1.2659995166,0.0608575218|C,0.7297941528,1.3 431690781,-0.0583643111|C,0.6360503934,0.8801522588,1.4208981783|H,-0. 1941608385,-1.0795483866,1.9908151909|H,1.5582707636,-1.0112242656,2.0 612421838|H,-0.291859729,1.2660291753,1.8569637335|H,1.4615563643,1.32 31066519,1.9874678186|C,-0.424659791,-0.7986433408,-0.784700902|C,-0.4 738156666,0.756025944,-0.8420043629|H,0.7115535677,2.4357697427,-0.120 033528|H,0.7822549582,-2.3608834663,0.104596152|C,1.9688673293,0.76014 79298,-0.6716870657|C,2.0534663901,-0.7377867234,-0.6294920603|H,2.153 5128538,-1.1681695475,-1.6416532163|H,2.9461516295,-1.0815350909,-0.08 00751182|H,2.7634946998,1.3705142947,-1.0885960664|O,-1.6901238009,-1. 1853518937,-0.2454148974|O,-1.7468000449,1.1041566367,-0.2924466764|C, -2.3313999581,-0.0446946508,0.2848481547|H,-0.4536242429,1.1269693157, -1.8720422645|H,-0.3572297078,-1.2366334803,-1.7879264205|H,-3.3947843 807,-0.0777653057,0.0183898388|H,-2.228208273,-0.0182628276,1.38231618 4||Version=EM64W-G09RevD.01|State=2-A|HF=-501.1544127|S2=0.754187|S2-1 =0.|S2A=0.750012|RMSD=6.554e-009|RMSF=1.387e-005|Dipole=0.5852378,-0.0 276749,0.0468664|Quadrupole=0.4461127,-1.8497391,1.4036264,-0.1181578, -1.4251445,0.05095|PG=C01 [X(C9H13O2)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 16 minutes 26.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:12:11 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.6883881329,-0.6757735319,1.4842389331 C,0,0.775517198,-1.2659995166,0.0608575218 C,0,0.7297941528,1.3431690781,-0.0583643111 C,0,0.6360503934,0.8801522588,1.4208981783 H,0,-0.1941608385,-1.0795483866,1.9908151909 H,0,1.5582707636,-1.0112242656,2.0612421838 H,0,-0.291859729,1.2660291753,1.8569637335 H,0,1.4615563643,1.3231066519,1.9874678186 C,0,-0.424659791,-0.7986433408,-0.784700902 C,0,-0.4738156666,0.756025944,-0.8420043629 H,0,0.7115535677,2.4357697427,-0.120033528 H,0,0.7822549582,-2.3608834663,0.104596152 C,0,1.9688673293,0.7601479298,-0.6716870657 C,0,2.0534663901,-0.7377867234,-0.6294920603 H,0,2.1535128538,-1.1681695475,-1.6416532163 H,0,2.9461516295,-1.0815350909,-0.0800751182 H,0,2.7634946998,1.3705142947,-1.0885960664 O,0,-1.6901238009,-1.1853518937,-0.2454148974 O,0,-1.7468000449,1.1041566367,-0.2924466764 C,0,-2.3313999581,-0.0446946508,0.2848481547 H,0,-0.4536242429,1.1269693157,-1.8720422645 H,0,-0.3572297078,-1.2366334803,-1.7879264205 H,0,-3.3947843807,-0.0777653057,0.0183898388 H,0,-2.228208273,-0.0182628276,1.382316184 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5434 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5581 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5407 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0958 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5456 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5529 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5516 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5005 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.5565 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.4289 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.0967 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.4296 calculate D2E/DX2 analytically ! ! R18 R(10,21) 1.095 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5009 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.1044 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1031 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.4119 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.0968 calculate D2E/DX2 analytically ! ! R26 R(20,24) 1.1026 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.2612 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.3423 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.8779 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.1024 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.7056 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.4529 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 110.2528 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 110.2215 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.1427 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 109.2557 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 107.1751 calculate D2E/DX2 analytically ! ! A12 A(12,2,14) 110.7461 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 108.7508 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 110.507 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 108.8673 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 109.6558 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 106.6847 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 112.2483 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5393 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.3476 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9563 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.9836 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.0754 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.8675 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 110.3519 calculate D2E/DX2 analytically ! ! A26 A(2,9,18) 113.6189 calculate D2E/DX2 analytically ! ! A27 A(2,9,22) 109.4498 calculate D2E/DX2 analytically ! ! A28 A(10,9,18) 104.8471 calculate D2E/DX2 analytically ! ! A29 A(10,9,22) 111.54 calculate D2E/DX2 analytically ! ! A30 A(18,9,22) 106.9539 calculate D2E/DX2 analytically ! ! A31 A(3,10,9) 109.5647 calculate D2E/DX2 analytically ! ! A32 A(3,10,19) 113.8563 calculate D2E/DX2 analytically ! ! A33 A(3,10,21) 109.4265 calculate D2E/DX2 analytically ! ! A34 A(9,10,19) 104.9041 calculate D2E/DX2 analytically ! ! A35 A(9,10,21) 111.8648 calculate D2E/DX2 analytically ! ! A36 A(19,10,21) 107.1901 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 115.0143 calculate D2E/DX2 analytically ! ! A38 A(3,13,17) 122.8976 calculate D2E/DX2 analytically ! ! A39 A(14,13,17) 122.0613 calculate D2E/DX2 analytically ! ! A40 A(2,14,13) 107.8806 calculate D2E/DX2 analytically ! ! A41 A(2,14,15) 110.5534 calculate D2E/DX2 analytically ! ! A42 A(2,14,16) 109.8861 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 111.6086 calculate D2E/DX2 analytically ! ! A44 A(13,14,16) 111.7529 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 105.1716 calculate D2E/DX2 analytically ! ! A46 A(9,18,20) 108.9862 calculate D2E/DX2 analytically ! ! A47 A(10,19,20) 109.1238 calculate D2E/DX2 analytically ! ! A48 A(18,20,19) 108.3991 calculate D2E/DX2 analytically ! ! A49 A(18,20,23) 108.9513 calculate D2E/DX2 analytically ! ! A50 A(18,20,24) 110.528 calculate D2E/DX2 analytically ! ! A51 A(19,20,23) 109.0585 calculate D2E/DX2 analytically ! ! A52 A(19,20,24) 110.4008 calculate D2E/DX2 analytically ! ! A53 A(23,20,24) 109.4678 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -57.6252 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.3237 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 59.8427 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 64.8082 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -55.8903 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -177.7239 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -179.2624 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 60.0391 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,14) -61.7944 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -1.6198 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 118.998 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -122.1016 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.012 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -2.3942 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.5062 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 118.9266 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -120.4556 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -1.5552 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 57.6864 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,18) -59.7326 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,22) -179.201 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,10) 178.962 calculate D2E/DX2 analytically ! ! D23 D(12,2,9,18) 61.5429 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,22) -57.9254 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -60.9917 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,18) -178.4107 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,22) 62.121 calculate D2E/DX2 analytically ! ! D28 D(1,2,14,13) -59.2561 calculate D2E/DX2 analytically ! ! D29 D(1,2,14,15) 178.4524 calculate D2E/DX2 analytically ! ! D30 D(1,2,14,16) 62.8037 calculate D2E/DX2 analytically ! ! D31 D(9,2,14,13) 60.1378 calculate D2E/DX2 analytically ! ! D32 D(9,2,14,15) -62.1536 calculate D2E/DX2 analytically ! ! D33 D(9,2,14,16) -177.8024 calculate D2E/DX2 analytically ! ! D34 D(12,2,14,13) 179.2279 calculate D2E/DX2 analytically ! ! D35 D(12,2,14,15) 56.9365 calculate D2E/DX2 analytically ! ! D36 D(12,2,14,16) -58.7122 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 60.5467 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,7) -61.4974 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,8) -177.8334 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -179.0405 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,7) 58.9154 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,8) -57.4206 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -55.3292 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,7) -177.3733 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,8) 66.2908 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,9) -60.5545 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,19) 56.5506 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,21) 176.4594 calculate D2E/DX2 analytically ! ! D49 D(11,3,10,9) 178.5081 calculate D2E/DX2 analytically ! ! D50 D(11,3,10,19) -64.3869 calculate D2E/DX2 analytically ! ! D51 D(11,3,10,21) 55.522 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,9) 56.7202 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,19) 173.8253 calculate D2E/DX2 analytically ! ! D54 D(13,3,10,21) -66.2658 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) 57.7411 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,17) -120.4122 calculate D2E/DX2 analytically ! ! D57 D(10,3,13,14) -59.4565 calculate D2E/DX2 analytically ! ! D58 D(10,3,13,17) 122.3901 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,14) -179.5895 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,17) 2.2571 calculate D2E/DX2 analytically ! ! D61 D(2,9,10,3) 1.566 calculate D2E/DX2 analytically ! ! D62 D(2,9,10,19) -121.0331 calculate D2E/DX2 analytically ! ! D63 D(2,9,10,21) 123.0963 calculate D2E/DX2 analytically ! ! D64 D(18,9,10,3) 124.2783 calculate D2E/DX2 analytically ! ! D65 D(18,9,10,19) 1.6792 calculate D2E/DX2 analytically ! ! D66 D(18,9,10,21) -114.1914 calculate D2E/DX2 analytically ! ! D67 D(22,9,10,3) -120.3201 calculate D2E/DX2 analytically ! ! D68 D(22,9,10,19) 117.0808 calculate D2E/DX2 analytically ! ! D69 D(22,9,10,21) 1.2102 calculate D2E/DX2 analytically ! ! D70 D(2,9,18,20) 107.6298 calculate D2E/DX2 analytically ! ! D71 D(10,9,18,20) -12.9416 calculate D2E/DX2 analytically ! ! D72 D(22,9,18,20) -131.4901 calculate D2E/DX2 analytically ! ! D73 D(3,10,19,20) -109.6056 calculate D2E/DX2 analytically ! ! D74 D(9,10,19,20) 10.1699 calculate D2E/DX2 analytically ! ! D75 D(21,10,19,20) 129.231 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,2) 0.2531 calculate D2E/DX2 analytically ! ! D77 D(3,13,14,15) 121.8927 calculate D2E/DX2 analytically ! ! D78 D(3,13,14,16) -120.6474 calculate D2E/DX2 analytically ! ! D79 D(17,13,14,2) 178.4236 calculate D2E/DX2 analytically ! ! D80 D(17,13,14,15) -59.9369 calculate D2E/DX2 analytically ! ! D81 D(17,13,14,16) 57.5231 calculate D2E/DX2 analytically ! ! D82 D(9,18,20,19) 19.9074 calculate D2E/DX2 analytically ! ! D83 D(9,18,20,23) 138.4667 calculate D2E/DX2 analytically ! ! D84 D(9,18,20,24) -101.2123 calculate D2E/DX2 analytically ! ! D85 D(10,19,20,18) -18.7476 calculate D2E/DX2 analytically ! ! D86 D(10,19,20,23) -137.2389 calculate D2E/DX2 analytically ! ! D87 D(10,19,20,24) 102.4506 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688388 -0.675774 1.484239 2 6 0 0.775517 -1.266000 0.060858 3 6 0 0.729794 1.343169 -0.058364 4 6 0 0.636050 0.880152 1.420898 5 1 0 -0.194161 -1.079548 1.990815 6 1 0 1.558271 -1.011224 2.061242 7 1 0 -0.291860 1.266029 1.856964 8 1 0 1.461556 1.323107 1.987468 9 6 0 -0.424660 -0.798643 -0.784701 10 6 0 -0.473816 0.756026 -0.842004 11 1 0 0.711554 2.435770 -0.120034 12 1 0 0.782255 -2.360883 0.104596 13 6 0 1.968867 0.760148 -0.671687 14 6 0 2.053466 -0.737787 -0.629492 15 1 0 2.153513 -1.168170 -1.641653 16 1 0 2.946152 -1.081535 -0.080075 17 1 0 2.763495 1.370514 -1.088596 18 8 0 -1.690124 -1.185352 -0.245415 19 8 0 -1.746800 1.104157 -0.292447 20 6 0 -2.331400 -0.044695 0.284848 21 1 0 -0.453624 1.126969 -1.872042 22 1 0 -0.357230 -1.236633 -1.787926 23 1 0 -3.394784 -0.077765 0.018390 24 1 0 -2.228208 -0.018263 1.382316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543364 0.000000 3 C 2.541155 2.612291 0.000000 4 C 1.558094 2.544627 1.552865 0.000000 5 H 1.094781 2.167897 3.304904 2.203289 0.000000 6 H 1.096429 2.163135 3.274488 2.199508 1.755177 7 H 2.206900 3.282752 2.172144 1.095478 2.351424 8 H 2.201488 3.299386 2.172857 1.094838 2.917904 9 C 2.530229 1.540719 2.539230 2.967849 2.799201 10 C 2.968531 2.542554 1.551614 2.523477 3.387094 11 H 3.500847 3.706738 1.094492 2.190917 4.199222 12 H 2.179867 1.095778 3.708007 3.501191 2.480530 13 C 2.889553 2.462921 1.500460 2.483891 3.892569 14 C 2.516971 1.545557 2.531536 2.971682 3.469098 15 H 3.487154 2.192484 3.292507 3.984663 4.325997 16 H 2.776548 2.183012 3.285103 3.381968 3.761669 17 H 3.887524 3.496356 2.279926 3.326265 4.922734 18 O 2.984743 2.485899 3.504912 3.529022 2.692550 19 O 3.500701 3.479159 2.499088 2.943417 3.520304 20 C 3.309973 3.345847 3.378590 3.309337 2.923874 21 H 3.977273 3.312581 2.176384 3.477322 4.456199 22 H 3.480653 2.168405 3.290651 3.970383 3.785519 23 H 4.379341 4.336487 4.363152 4.374044 3.890761 24 H 2.991529 3.510764 3.560735 3.002102 2.373594 6 7 8 9 10 6 H 0.000000 7 H 2.941190 0.000000 8 H 2.337498 1.759192 0.000000 9 C 3.475140 3.355429 3.967941 0.000000 10 C 3.959973 2.752751 3.474645 1.556501 0.000000 11 H 4.166133 2.506721 2.498417 3.492018 2.178963 12 H 2.500449 4.168814 4.192665 2.165199 3.491259 13 C 3.282568 3.429414 2.765030 2.858597 2.448617 14 C 2.749552 3.962107 3.383211 2.483728 2.943432 15 H 3.753715 4.913806 4.455983 2.741877 3.353330 16 H 2.552723 4.443860 3.501579 3.455271 3.956431 17 H 4.128768 4.245283 3.340578 3.868065 3.304328 18 O 3.987863 3.519149 4.605564 1.428906 2.367334 19 O 4.575826 2.600581 3.942017 2.368758 1.429580 20 C 4.383981 2.889510 4.376792 2.312581 2.315506 21 H 4.908189 3.735103 4.313027 2.211591 1.094982 22 H 4.305351 4.421857 4.910586 1.096742 2.208858 23 H 5.438506 3.848932 5.424367 3.160104 3.157142 24 H 3.972951 2.371527 3.972385 2.925362 2.936838 11 12 13 14 15 11 H 0.000000 12 H 4.802431 0.000000 13 C 2.166303 3.428046 0.000000 14 C 3.483065 2.188449 1.500915 0.000000 15 H 4.169287 2.520377 2.166411 1.104404 0.000000 16 H 4.167308 2.520572 2.167230 1.103136 1.753370 17 H 2.506660 4.390028 1.085262 2.271530 2.668870 18 O 4.346987 2.759898 4.165921 3.789762 4.089416 19 O 2.801147 4.308163 3.750780 4.236553 4.711291 20 C 3.946669 3.884851 4.478284 4.532488 5.008797 21 H 2.477929 4.195189 2.728347 3.362551 3.481078 22 H 4.172614 2.478710 3.262492 2.720712 2.515932 23 H 4.816537 4.761063 5.472391 5.526194 5.893074 24 H 4.113579 4.022851 4.737119 4.785167 5.446665 16 17 18 19 20 16 H 0.000000 17 H 2.657635 0.000000 18 O 4.640384 5.203664 0.000000 19 O 5.181327 4.587762 2.290693 0.000000 20 C 5.390803 5.463252 1.411918 1.412404 0.000000 21 H 4.432507 3.320084 3.085721 2.041555 3.090472 22 H 3.721981 4.126161 2.039259 3.105908 3.100719 23 H 6.420648 6.422409 2.049929 2.051685 1.096759 24 H 5.481162 5.740314 2.073919 2.072778 1.102626 21 22 23 24 21 H 0.000000 22 H 2.367063 0.000000 23 H 3.698046 3.719206 0.000000 24 H 3.879633 3.877554 1.795755 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697996 -0.623662 1.503748 2 6 0 0.779873 -1.264538 0.102124 3 6 0 0.732755 1.338666 -0.110417 4 6 0 0.644856 0.928980 1.384849 5 1 0 -0.182457 -1.009205 2.027871 6 1 0 1.570207 -0.938010 2.089058 7 1 0 -0.281512 1.330042 1.810363 8 1 0 1.472371 1.392152 1.931987 9 6 0 -0.423708 -0.828073 -0.755026 10 6 0 -0.473642 0.723530 -0.867859 11 1 0 0.713886 2.428348 -0.211160 12 1 0 0.787173 -2.357147 0.185075 13 6 0 1.969675 0.734298 -0.707200 14 6 0 2.054974 -0.761140 -0.611637 15 1 0 2.151290 -1.227525 -1.608090 16 1 0 2.949885 -1.084765 -0.053685 17 1 0 2.762477 1.329496 -1.148785 18 8 0 -1.686954 -1.195472 -0.197352 19 8 0 -1.744633 1.090864 -0.326245 20 6 0 -2.326600 -0.036674 0.294126 21 1 0 -0.457537 1.057297 -1.910607 22 1 0 -0.359971 -1.301747 -1.742150 23 1 0 -3.390987 -0.079515 0.033119 24 1 0 -2.219207 0.029124 1.389535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555669 1.1539132 1.0535266 Standard basis: 6-31G(d) (6D, 7F) There are 191 symmetry adapted cartesian basis functions of A symmetry. There are 191 symmetry adapted basis functions of A symmetry. 191 basis functions, 360 primitive gaussians, 191 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 688.4091207436 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 191 RedAO= T EigKep= 9.66D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\EXO PRODUCT 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 Keep R1 and R2 ints in memory in canonical form, NReq=339896865. 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(UB3LYP) = -501.154412663 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 191 NBasis= 191 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 191 NOA= 42 NOB= 41 NVA= 149 NVB= 150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=339775828. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.65D-14 1.33D-09 XBig12= 1.25D+02 1.74D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.65D-14 1.33D-09 XBig12= 1.20D+01 4.72D-01. 72 vectors produced by pass 2 Test12= 1.65D-14 1.33D-09 XBig12= 1.52D-01 4.26D-02. 72 vectors produced by pass 3 Test12= 1.65D-14 1.33D-09 XBig12= 7.78D-04 3.95D-03. 72 vectors produced by pass 4 Test12= 1.65D-14 1.33D-09 XBig12= 2.88D-06 1.87D-04. 72 vectors produced by pass 5 Test12= 1.65D-14 1.33D-09 XBig12= 9.05D-09 7.16D-06. 31 vectors produced by pass 6 Test12= 1.65D-14 1.33D-09 XBig12= 2.34D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 1.65D-14 1.33D-09 XBig12= 7.96D-14 1.98D-08. 1 vectors produced by pass 8 Test12= 1.65D-14 1.33D-09 XBig12= 3.11D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 467 with 75 vectors. Isotropic polarizability for W= 0.000000 88.97 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: Alpha Orbitals: 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) (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) (A) Beta Orbitals: 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) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.15112 -19.15105 -10.27554 -10.23714 -10.23624 Alpha occ. eigenvalues -- -10.19008 -10.18969 -10.18933 -10.18909 -10.18181 Alpha occ. eigenvalues -- -10.18095 -1.08122 -0.99108 -0.85904 -0.75485 Alpha occ. eigenvalues -- -0.75150 -0.73953 -0.64107 -0.61956 -0.60454 Alpha occ. eigenvalues -- -0.58858 -0.52590 -0.50879 -0.50571 -0.48019 Alpha occ. eigenvalues -- -0.45527 -0.44173 -0.43730 -0.40806 -0.40091 Alpha occ. eigenvalues -- -0.39289 -0.38583 -0.37778 -0.36585 -0.34671 Alpha occ. eigenvalues -- -0.33531 -0.32455 -0.30902 -0.29502 -0.26410 Alpha occ. eigenvalues -- -0.24712 -0.18314 Alpha virt. eigenvalues -- 0.07406 0.10099 0.11015 0.12084 0.12728 Alpha virt. eigenvalues -- 0.13677 0.14451 0.15478 0.16148 0.16913 Alpha virt. eigenvalues -- 0.17960 0.18343 0.19154 0.20357 0.20827 Alpha virt. eigenvalues -- 0.21281 0.22447 0.22695 0.23620 0.24188 Alpha virt. eigenvalues -- 0.25420 0.26007 0.30254 0.33321 0.35891 Alpha virt. eigenvalues -- 0.39266 0.49567 0.50458 0.52278 0.53869 Alpha virt. eigenvalues -- 0.54792 0.55038 0.56132 0.58188 0.59546 Alpha virt. eigenvalues -- 0.61387 0.62716 0.64320 0.65486 0.66102 Alpha virt. eigenvalues -- 0.66863 0.67292 0.69677 0.71683 0.74521 Alpha virt. eigenvalues -- 0.78007 0.79618 0.81043 0.81583 0.82437 Alpha virt. eigenvalues -- 0.83975 0.84698 0.86266 0.87236 0.87506 Alpha virt. eigenvalues -- 0.87746 0.90137 0.90555 0.92251 0.93305 Alpha virt. eigenvalues -- 0.94489 0.95165 0.95628 0.97110 0.99022 Alpha virt. eigenvalues -- 1.02255 1.03736 1.09717 1.11866 1.12715 Alpha virt. eigenvalues -- 1.17896 1.20277 1.24545 1.29969 1.33152 Alpha virt. eigenvalues -- 1.35262 1.36529 1.43459 1.47808 1.51075 Alpha virt. eigenvalues -- 1.53322 1.58738 1.60834 1.62473 1.65072 Alpha virt. eigenvalues -- 1.65829 1.69984 1.71937 1.75244 1.76153 Alpha virt. eigenvalues -- 1.78027 1.81241 1.84069 1.86245 1.87992 Alpha virt. eigenvalues -- 1.90165 1.92319 1.93870 1.95761 2.00114 Alpha virt. eigenvalues -- 2.00593 2.01424 2.03696 2.05907 2.07539 Alpha virt. eigenvalues -- 2.08034 2.10229 2.13599 2.16441 2.19695 Alpha virt. eigenvalues -- 2.21017 2.24068 2.25639 2.30693 2.31998 Alpha virt. eigenvalues -- 2.33442 2.37590 2.41240 2.42356 2.44927 Alpha virt. eigenvalues -- 2.46932 2.47927 2.48846 2.54153 2.61436 Alpha virt. eigenvalues -- 2.62840 2.67974 2.68404 2.71141 2.71456 Alpha virt. eigenvalues -- 2.73055 2.77800 2.82254 2.82423 2.86536 Alpha virt. eigenvalues -- 2.89895 2.93178 3.13908 4.02314 4.15377 Alpha virt. eigenvalues -- 4.18949 4.26385 4.27966 4.41190 4.44058 Alpha virt. eigenvalues -- 4.54523 4.58077 4.71846 4.99164 Beta occ. eigenvalues -- -19.15112 -19.15073 -10.27553 -10.23633 -10.23605 Beta occ. eigenvalues -- -10.19088 -10.19055 -10.18906 -10.18103 -10.18069 Beta occ. eigenvalues -- -10.17593 -1.08086 -0.99063 -0.85375 -0.75320 Beta occ. eigenvalues -- -0.74961 -0.72784 -0.63946 -0.61810 -0.59578 Beta occ. eigenvalues -- -0.58276 -0.52526 -0.50544 -0.50068 -0.47819 Beta occ. eigenvalues -- -0.45116 -0.44043 -0.43379 -0.40645 -0.39764 Beta occ. eigenvalues -- -0.38952 -0.38256 -0.37405 -0.36109 -0.34479 Beta occ. eigenvalues -- -0.33487 -0.32255 -0.30520 -0.29371 -0.26019 Beta occ. eigenvalues -- -0.24637 Beta virt. eigenvalues -- -0.03986 0.07483 0.10177 0.11217 0.12399 Beta virt. eigenvalues -- 0.12934 0.13883 0.14661 0.16001 0.16277 Beta virt. eigenvalues -- 0.17098 0.18181 0.18617 0.19262 0.20596 Beta virt. eigenvalues -- 0.21072 0.21437 0.22536 0.22836 0.23808 Beta virt. eigenvalues -- 0.24343 0.25507 0.26519 0.30562 0.33694 Beta virt. eigenvalues -- 0.36702 0.39477 0.49778 0.50651 0.52669 Beta virt. eigenvalues -- 0.54066 0.55096 0.55459 0.56959 0.58448 Beta virt. eigenvalues -- 0.61279 0.61876 0.63014 0.65228 0.65844 Beta virt. eigenvalues -- 0.66744 0.67422 0.68156 0.70082 0.72276 Beta virt. eigenvalues -- 0.75013 0.78258 0.79826 0.81308 0.81839 Beta virt. eigenvalues -- 0.82549 0.84084 0.85008 0.86475 0.87363 Beta virt. eigenvalues -- 0.87746 0.88266 0.90680 0.90859 0.92462 Beta virt. eigenvalues -- 0.93504 0.94687 0.95324 0.95837 0.97338 Beta virt. eigenvalues -- 0.99328 1.02375 1.03838 1.10081 1.12106 Beta virt. eigenvalues -- 1.12890 1.18299 1.20537 1.25208 1.30303 Beta virt. eigenvalues -- 1.33353 1.35568 1.36579 1.43563 1.47969 Beta virt. eigenvalues -- 1.51554 1.53591 1.59027 1.61414 1.62928 Beta virt. eigenvalues -- 1.65263 1.66977 1.70291 1.72397 1.75379 Beta virt. eigenvalues -- 1.76381 1.78105 1.82033 1.84675 1.86588 Beta virt. eigenvalues -- 1.89327 1.91104 1.92605 1.94449 1.96022 Beta virt. eigenvalues -- 2.00257 2.00928 2.01579 2.03866 2.06306 Beta virt. eigenvalues -- 2.08164 2.08438 2.10629 2.14692 2.17023 Beta virt. eigenvalues -- 2.20313 2.21500 2.24268 2.26120 2.31667 Beta virt. eigenvalues -- 2.32484 2.33678 2.38345 2.41565 2.43177 Beta virt. eigenvalues -- 2.45196 2.46990 2.48051 2.50236 2.54484 Beta virt. eigenvalues -- 2.61660 2.63068 2.68078 2.68719 2.71452 Beta virt. eigenvalues -- 2.71698 2.73458 2.78339 2.82332 2.82515 Beta virt. eigenvalues -- 2.86649 2.90156 2.93276 3.13964 4.02481 Beta virt. eigenvalues -- 4.15857 4.19120 4.26773 4.28841 4.41247 Beta virt. eigenvalues -- 4.44773 4.55032 4.58304 4.71933 4.99227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079842 0.357313 -0.041520 0.349739 0.369384 0.367470 2 C 0.357313 5.048175 0.015988 -0.042336 -0.033215 -0.032340 3 C -0.041520 0.015988 5.014108 0.348433 0.002077 0.001699 4 C 0.349739 -0.042336 0.348433 5.110473 -0.032785 -0.031097 5 H 0.369384 -0.033215 0.002077 -0.032785 0.583166 -0.035530 6 H 0.367470 -0.032340 0.001699 -0.031097 -0.035530 0.599180 7 H -0.032496 0.001738 -0.033626 0.359867 -0.011252 0.003922 8 H -0.030202 0.001967 -0.031069 0.366199 0.003855 -0.011010 9 C -0.029872 0.354705 -0.051011 -0.020920 -0.008709 0.004775 10 C -0.020963 -0.048373 0.348852 -0.033009 0.001725 0.000098 11 H 0.005192 -0.000204 0.371217 -0.041311 -0.000129 -0.000146 12 H -0.040920 0.372092 0.000108 0.005124 -0.002268 -0.002272 13 C -0.019959 -0.050840 0.362598 -0.045230 0.000211 0.000445 14 C -0.032324 0.330989 -0.051487 -0.019628 0.005404 -0.006771 15 H 0.005548 -0.034448 0.002071 -0.000089 -0.000169 -0.000019 16 H -0.006498 -0.026128 0.001684 0.000902 -0.000083 0.004929 17 H -0.000020 0.003709 -0.032673 0.003114 0.000013 -0.000010 18 O 0.000159 -0.047335 -0.000164 0.000231 0.007724 0.000099 19 O 0.000403 -0.000546 -0.044987 -0.000878 -0.000232 -0.000013 20 C 0.000926 0.000900 0.001210 0.000401 -0.000194 0.000015 21 H -0.000008 0.003515 -0.063422 0.006486 -0.000023 0.000011 22 H 0.006395 -0.064037 0.003557 -0.000052 0.000179 -0.000173 23 H 0.000129 -0.000414 -0.000417 0.000123 0.000111 -0.000002 24 H -0.001186 0.002648 0.002493 -0.000809 0.000366 0.000026 7 8 9 10 11 12 1 C -0.032496 -0.030202 -0.029872 -0.020963 0.005192 -0.040920 2 C 0.001738 0.001967 0.354705 -0.048373 -0.000204 0.372092 3 C -0.033626 -0.031069 -0.051011 0.348852 0.371217 0.000108 4 C 0.359867 0.366199 -0.020920 -0.033009 -0.041311 0.005124 5 H -0.011252 0.003855 -0.008709 0.001725 -0.000129 -0.002268 6 H 0.003922 -0.011010 0.004775 0.000098 -0.000146 -0.002272 7 H 0.588847 -0.034783 0.001889 -0.008612 -0.001352 -0.000124 8 H -0.034783 0.594261 0.000143 0.004726 -0.002493 -0.000144 9 C 0.001889 0.000143 4.885470 0.329140 0.005538 -0.037480 10 C -0.008612 0.004726 0.329140 4.920216 -0.037429 0.005514 11 H -0.001352 -0.002493 0.005538 -0.037429 0.612495 0.000005 12 H -0.000124 -0.000144 -0.037480 0.005514 0.000005 0.611929 13 C 0.006296 -0.002163 -0.009902 -0.045987 -0.035797 0.005286 14 C 0.000042 0.000698 -0.034045 -0.012769 0.005930 -0.036998 15 H 0.000018 0.000014 -0.005576 0.000397 -0.000137 -0.002775 16 H -0.000008 -0.000145 0.004089 0.000115 -0.000138 -0.002670 17 H -0.000168 0.000509 0.000115 0.002093 -0.006033 -0.000122 18 O -0.000179 -0.000013 0.238222 -0.033792 -0.000071 0.000401 19 O 0.009447 0.000153 -0.033200 0.224043 0.000757 -0.000067 20 C -0.000265 0.000019 -0.058431 -0.058034 -0.000356 -0.000394 21 H 0.000232 -0.000165 -0.036103 0.369606 -0.005106 -0.000175 22 H -0.000020 0.000011 0.370914 -0.037289 -0.000168 -0.004825 23 H 0.000139 -0.000001 0.003170 0.002729 -0.000002 -0.000004 24 H -0.000126 0.000011 0.001564 0.002368 0.000064 0.000088 13 14 15 16 17 18 1 C -0.019959 -0.032324 0.005548 -0.006498 -0.000020 0.000159 2 C -0.050840 0.330989 -0.034448 -0.026128 0.003709 -0.047335 3 C 0.362598 -0.051487 0.002071 0.001684 -0.032673 -0.000164 4 C -0.045230 -0.019628 -0.000089 0.000902 0.003114 0.000231 5 H 0.000211 0.005404 -0.000169 -0.000083 0.000013 0.007724 6 H 0.000445 -0.006771 -0.000019 0.004929 -0.000010 0.000099 7 H 0.006296 0.000042 0.000018 -0.000008 -0.000168 -0.000179 8 H -0.002163 0.000698 0.000014 -0.000145 0.000509 -0.000013 9 C -0.009902 -0.034045 -0.005576 0.004089 0.000115 0.238222 10 C -0.045987 -0.012769 0.000397 0.000115 0.002093 -0.033792 11 H -0.035797 0.005930 -0.000137 -0.000138 -0.006033 -0.000071 12 H 0.005286 -0.036998 -0.002775 -0.002670 -0.000122 0.000401 13 C 5.300328 0.374523 -0.042510 -0.039889 0.364030 0.000375 14 C 0.374523 5.095477 0.359743 0.356621 -0.043161 0.002723 15 H -0.042510 0.359743 0.612611 -0.042524 -0.000867 0.000018 16 H -0.039889 0.356621 -0.042524 0.604655 -0.000889 -0.000057 17 H 0.364030 -0.043161 -0.000867 -0.000889 0.579040 0.000002 18 O 0.000375 0.002723 0.000018 -0.000057 0.000002 8.249225 19 O 0.003143 0.000345 -0.000004 0.000002 -0.000046 -0.048623 20 C -0.000124 -0.000121 0.000001 0.000003 0.000000 0.265268 21 H 0.006128 -0.000179 -0.000083 0.000037 0.000271 0.002423 22 H -0.000961 0.000932 0.006256 -0.000288 0.000008 -0.041227 23 H 0.000013 0.000013 0.000000 0.000000 0.000000 -0.033886 24 H -0.000089 -0.000120 -0.000002 0.000002 0.000000 -0.052773 19 20 21 22 23 24 1 C 0.000403 0.000926 -0.000008 0.006395 0.000129 -0.001186 2 C -0.000546 0.000900 0.003515 -0.064037 -0.000414 0.002648 3 C -0.044987 0.001210 -0.063422 0.003557 -0.000417 0.002493 4 C -0.000878 0.000401 0.006486 -0.000052 0.000123 -0.000809 5 H -0.000232 -0.000194 -0.000023 0.000179 0.000111 0.000366 6 H -0.000013 0.000015 0.000011 -0.000173 -0.000002 0.000026 7 H 0.009447 -0.000265 0.000232 -0.000020 0.000139 -0.000126 8 H 0.000153 0.000019 -0.000165 0.000011 -0.000001 0.000011 9 C -0.033200 -0.058431 -0.036103 0.370914 0.003170 0.001564 10 C 0.224043 -0.058034 0.369606 -0.037289 0.002729 0.002368 11 H 0.000757 -0.000356 -0.005106 -0.000168 -0.000002 0.000064 12 H -0.000067 -0.000394 -0.000175 -0.004825 -0.000004 0.000088 13 C 0.003143 -0.000124 0.006128 -0.000961 0.000013 -0.000089 14 C 0.000345 -0.000121 -0.000179 0.000932 0.000013 -0.000120 15 H -0.000004 0.000001 -0.000083 0.006256 0.000000 -0.000002 16 H 0.000002 0.000003 0.000037 -0.000288 0.000000 0.000002 17 H -0.000046 0.000000 0.000271 0.000008 0.000000 0.000000 18 O -0.048623 0.265268 0.002423 -0.041227 -0.033886 -0.052773 19 O 8.259493 0.264044 -0.041134 0.002422 -0.033401 -0.053613 20 C 0.264044 4.641224 0.005619 0.005902 0.372740 0.353154 21 H -0.041134 0.005619 0.620675 -0.007001 0.000251 -0.000599 22 H 0.002422 0.005902 -0.007001 0.625032 0.000219 -0.000602 23 H -0.033401 0.372740 0.000251 0.000219 0.618183 -0.073264 24 H -0.053613 0.353154 -0.000599 -0.000602 -0.073264 0.700960 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000611 -0.000383 0.001706 -0.003712 0.000292 -0.000475 2 C -0.000383 0.000639 0.001357 0.000290 0.000147 0.000258 3 C 0.001706 0.001357 -0.061262 0.007286 -0.000041 -0.000061 4 C -0.003712 0.000290 0.007286 0.091149 0.000054 0.000408 5 H 0.000292 0.000147 -0.000041 0.000054 -0.000464 -0.000049 6 H -0.000475 0.000258 -0.000061 0.000408 -0.000049 0.000635 7 H -0.000356 -0.000111 -0.000613 -0.012290 -0.000072 -0.000181 8 H 0.000484 -0.000056 -0.000022 -0.005701 -0.000024 -0.000182 9 C -0.000911 -0.000573 0.000484 0.000788 -0.000006 0.000040 10 C 0.000483 0.000440 0.016103 -0.016419 -0.000006 -0.000036 11 H 0.000008 0.000000 0.002424 -0.000508 0.000000 0.000000 12 H 0.000283 -0.000084 -0.000096 0.000025 -0.000021 0.000015 13 C 0.002784 -0.005753 -0.036272 -0.029894 -0.000015 -0.000702 14 C 0.000263 0.005487 -0.002991 0.000951 -0.000030 0.000035 15 H 0.000686 0.000571 0.000881 -0.000530 0.000000 -0.000062 16 H -0.002290 0.000396 -0.000401 0.001448 -0.000005 0.000634 17 H -0.000021 0.000007 0.000176 -0.000051 0.000000 -0.000002 18 O -0.000013 0.000053 -0.000051 0.000014 0.000022 0.000000 19 O -0.000033 -0.000098 -0.001498 0.003117 -0.000002 0.000003 20 C 0.000015 0.000023 -0.000039 -0.000100 0.000010 0.000002 21 H -0.000052 -0.000168 -0.001400 0.000809 -0.000001 0.000001 22 H 0.000088 0.000569 0.000131 -0.000108 0.000003 -0.000004 23 H 0.000002 -0.000005 0.000001 0.000015 0.000000 0.000000 24 H -0.000034 0.000007 0.000001 -0.000163 0.000018 -0.000004 7 8 9 10 11 12 1 C -0.000356 0.000484 -0.000911 0.000483 0.000008 0.000283 2 C -0.000111 -0.000056 -0.000573 0.000440 0.000000 -0.000084 3 C -0.000613 -0.000022 0.000484 0.016103 0.002424 -0.000096 4 C -0.012290 -0.005701 0.000788 -0.016419 -0.000508 0.000025 5 H -0.000072 -0.000024 -0.000006 -0.000006 0.000000 -0.000021 6 H -0.000181 -0.000182 0.000040 -0.000036 0.000000 0.000015 7 H 0.018219 0.002154 -0.000067 0.003437 0.000060 -0.000002 8 H 0.002154 -0.001085 -0.000029 0.000374 0.000017 0.000002 9 C -0.000067 -0.000029 -0.001135 -0.002421 -0.000001 0.000258 10 C 0.003437 0.000374 -0.002421 0.083672 -0.000364 0.000039 11 H 0.000060 0.000017 -0.000001 -0.000364 0.001536 0.000000 12 H -0.000002 0.000002 0.000258 0.000039 0.000000 -0.002039 13 C 0.001691 0.004154 0.002604 -0.022142 -0.001918 0.000184 14 C -0.000058 -0.000048 0.000117 0.000787 -0.000032 0.000266 15 H 0.000016 0.000025 -0.002067 0.000533 0.000001 0.000101 16 H -0.000054 -0.000229 0.000565 -0.000233 -0.000002 0.000076 17 H 0.000003 -0.000028 -0.000017 0.000028 0.000374 0.000005 18 O 0.000009 0.000000 0.000359 -0.000043 0.000000 -0.000017 19 O -0.001828 -0.000045 0.000362 -0.018348 0.000024 -0.000001 20 C 0.000037 0.000000 0.000134 0.001385 -0.000003 -0.000003 21 H -0.000128 -0.000015 0.000844 -0.010736 0.000011 0.000002 22 H 0.000013 0.000002 -0.001282 0.000502 0.000000 0.000024 23 H -0.000034 0.000000 -0.000009 -0.000221 0.000000 0.000000 24 H 0.000363 0.000007 -0.000025 0.000314 0.000000 0.000001 13 14 15 16 17 18 1 C 0.002784 0.000263 0.000686 -0.002290 -0.000021 -0.000013 2 C -0.005753 0.005487 0.000571 0.000396 0.000007 0.000053 3 C -0.036272 -0.002991 0.000881 -0.000401 0.000176 -0.000051 4 C -0.029894 0.000951 -0.000530 0.001448 -0.000051 0.000014 5 H -0.000015 -0.000030 0.000000 -0.000005 0.000000 0.000022 6 H -0.000702 0.000035 -0.000062 0.000634 -0.000002 0.000000 7 H 0.001691 -0.000058 0.000016 -0.000054 0.000003 0.000009 8 H 0.004154 -0.000048 0.000025 -0.000229 -0.000028 0.000000 9 C 0.002604 0.000117 -0.002067 0.000565 -0.000017 0.000359 10 C -0.022142 0.000787 0.000533 -0.000233 0.000028 -0.000043 11 H -0.001918 -0.000032 0.000001 -0.000002 0.000374 0.000000 12 H 0.000184 0.000266 0.000101 0.000076 0.000005 -0.000017 13 C 1.176005 -0.028374 -0.024397 -0.022729 -0.002025 0.000029 14 C -0.028374 -0.075607 0.008502 0.009187 0.000986 -0.000026 15 H -0.024397 0.008502 0.078261 -0.018654 0.000111 -0.000009 16 H -0.022729 0.009187 -0.018654 0.076193 0.000070 0.000000 17 H -0.002025 0.000986 0.000111 0.000070 -0.049705 0.000000 18 O 0.000029 -0.000026 -0.000009 0.000000 0.000000 -0.000072 19 O 0.001076 -0.000031 -0.000016 0.000003 0.000001 0.000057 20 C -0.000048 -0.000004 0.000002 0.000000 0.000000 -0.000179 21 H 0.007945 -0.000096 -0.000386 0.000042 -0.000040 0.000040 22 H -0.001445 0.000028 0.001233 -0.000122 -0.000003 -0.000239 23 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000068 24 H -0.000006 0.000002 0.000000 0.000000 0.000000 0.000083 19 20 21 22 23 24 1 C -0.000033 0.000015 -0.000052 0.000088 0.000002 -0.000034 2 C -0.000098 0.000023 -0.000168 0.000569 -0.000005 0.000007 3 C -0.001498 -0.000039 -0.001400 0.000131 0.000001 0.000001 4 C 0.003117 -0.000100 0.000809 -0.000108 0.000015 -0.000163 5 H -0.000002 0.000010 -0.000001 0.000003 0.000000 0.000018 6 H 0.000003 0.000002 0.000001 -0.000004 0.000000 -0.000004 7 H -0.001828 0.000037 -0.000128 0.000013 -0.000034 0.000363 8 H -0.000045 0.000000 -0.000015 0.000002 0.000000 0.000007 9 C 0.000362 0.000134 0.000844 -0.001282 -0.000009 -0.000025 10 C -0.018348 0.001385 -0.010736 0.000502 -0.000221 0.000314 11 H 0.000024 -0.000003 0.000011 0.000000 0.000000 0.000000 12 H -0.000001 -0.000003 0.000002 0.000024 0.000000 0.000001 13 C 0.001076 -0.000048 0.007945 -0.001445 0.000003 -0.000006 14 C -0.000031 -0.000004 -0.000096 0.000028 0.000000 0.000002 15 H -0.000016 0.000002 -0.000386 0.001233 0.000000 0.000000 16 H 0.000003 0.000000 0.000042 -0.000122 0.000000 0.000000 17 H 0.000001 0.000000 -0.000040 -0.000003 0.000000 0.000000 18 O 0.000057 -0.000179 0.000040 -0.000239 -0.000068 0.000083 19 O 0.023683 -0.001198 0.002620 -0.000194 0.000049 -0.000254 20 C -0.001198 0.001155 -0.000239 0.000027 0.000023 -0.000117 21 H 0.002620 -0.000239 0.003242 -0.000611 0.000032 -0.000014 22 H -0.000194 0.000027 -0.000611 0.002581 -0.000016 0.000008 23 H 0.000049 0.000023 0.000032 -0.000016 0.000784 -0.000118 24 H -0.000254 -0.000117 -0.000014 0.000008 -0.000118 -0.000042 Mulliken charges and spin densities: 1 2 1 C -0.286533 -0.001797 2 C -0.113524 0.003014 3 C -0.125720 -0.074198 4 C -0.282950 0.036878 5 H 0.150373 -0.000192 6 H 0.136716 0.000272 7 H 0.150574 0.010209 8 H 0.139623 -0.000242 9 C 0.125515 -0.001985 10 C 0.124633 0.037130 11 H 0.129673 0.001627 12 H 0.130691 -0.000983 13 C -0.129925 1.020754 14 C -0.295837 -0.080687 15 H 0.142524 0.044801 16 H 0.146277 0.043895 17 H 0.131084 -0.050129 18 O -0.508751 -0.000054 19 O -0.507507 0.007448 20 C 0.206490 0.000884 21 H 0.138746 0.001703 22 H 0.134817 0.001185 23 H 0.143571 0.000438 24 H 0.119438 0.000028 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000556 -0.001717 2 C 0.017167 0.002031 3 C 0.003953 -0.072571 4 C 0.007248 0.046845 9 C 0.260333 -0.000800 10 C 0.263379 0.038833 13 C 0.001159 0.970625 14 C -0.007036 0.008008 18 O -0.508751 -0.000054 19 O -0.507507 0.007448 20 C 0.469499 0.001350 APT charges: 1 1 C 0.075233 2 C 0.059071 3 C 0.022301 4 C 0.087031 5 H -0.028512 6 H -0.044986 7 H -0.031227 8 H -0.041212 9 C 0.431544 10 C 0.460624 11 H -0.047337 12 H -0.055611 13 C -0.003648 14 C 0.087852 15 H -0.045514 16 H -0.046117 17 H -0.008311 18 O -0.690669 19 O -0.706247 20 C 0.853365 21 H -0.069544 22 H -0.073042 23 H -0.078419 24 H -0.106627 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001734 2 C 0.003460 3 C -0.025036 4 C 0.014592 9 C 0.358502 10 C 0.391080 13 C -0.011959 14 C -0.003778 18 O -0.690669 19 O -0.706247 20 C 0.668320 Electronic spatial extent (au): = 1367.7823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4880 Y= -0.0657 Z= 0.1158 Tot= 1.4939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4002 YY= -68.4632 ZZ= -64.0936 XY= -0.2260 XZ= -1.9050 YZ= 0.2256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5855 YY= -2.4775 ZZ= 1.8921 XY= -0.2260 XZ= -1.9050 YZ= 0.2256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.1547 YYY= 1.0189 ZZZ= -4.0676 XYY= 6.5365 XXY= -0.6706 XXZ= 4.0726 XZZ= -5.6115 YZZ= -0.8038 YYZ= -1.5069 XYZ= -0.9762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.7656 YYYY= -465.9598 ZZZZ= -392.1855 XXXY= 2.8222 XXXZ= -8.2562 YYYX= 0.7104 YYYZ= -1.3306 ZZZX= 4.9363 ZZZY= 0.9231 XXYY= -248.8080 XXZZ= -217.6344 YYZZ= -141.1876 XXYZ= -2.0321 YYXZ= -2.2618 ZZXY= 0.0549 N-N= 6.884091207436D+02 E-N=-2.543158836968D+03 KE= 4.965802341102D+02 Exact polarizability: 99.533 -0.987 83.965 -5.129 0.384 83.401 Approx polarizability: 135.389 -1.675 123.888 -7.874 0.368 121.056 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00202 -2.26833 -0.80940 -0.75663 2 C(13) 0.00097 1.08711 0.38791 0.36262 3 C(13) -0.02376 -26.70691 -9.52969 -8.90847 4 C(13) 0.04573 51.41008 18.34439 17.14856 5 H(1) -0.00001 -0.02685 -0.00958 -0.00896 6 H(1) 0.00012 0.51758 0.18469 0.17265 7 H(1) 0.00365 16.32616 5.82558 5.44582 8 H(1) -0.00063 -2.81215 -1.00344 -0.93803 9 C(13) -0.00185 -2.07612 -0.74081 -0.69252 10 C(13) 0.05825 65.48634 23.36715 21.84389 11 H(1) 0.00053 2.37845 0.84869 0.79336 12 H(1) -0.00046 -2.03654 -0.72669 -0.67932 13 C(13) 0.11461 128.84383 45.97468 42.97768 14 C(13) -0.02615 -29.39309 -10.48819 -9.80448 15 H(1) 0.02334 104.31158 37.22096 34.79460 16 H(1) 0.02286 102.16918 36.45650 34.07997 17 H(1) -0.01521 -67.98010 -24.25699 -22.67572 18 O(17) -0.00002 0.01030 0.00367 0.00343 19 O(17) 0.01223 -7.41519 -2.64593 -2.47344 20 C(13) -0.00011 -0.11895 -0.04244 -0.03968 21 H(1) -0.00071 -3.18441 -1.13628 -1.06220 22 H(1) 0.00047 2.10565 0.75135 0.70237 23 H(1) 0.00023 1.01685 0.36284 0.33919 24 H(1) -0.00006 -0.27669 -0.09873 -0.09229 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001167 -0.001107 0.002274 2 Atom -0.001985 0.005650 -0.003664 3 Atom 0.004115 -0.011125 0.007010 4 Atom -0.020291 -0.028346 0.048636 5 Atom -0.000354 -0.000269 0.000623 6 Atom -0.003405 -0.000363 0.003768 7 Atom 0.003083 -0.004449 0.001367 8 Atom -0.004105 -0.008307 0.012411 9 Atom 0.005319 -0.000418 -0.004901 10 Atom 0.021376 -0.009623 -0.011752 11 Atom 0.000173 0.005567 -0.005741 12 Atom -0.001597 0.003894 -0.002297 13 Atom -0.213654 -0.515950 0.729604 14 Atom -0.011396 0.013075 -0.001679 15 Atom -0.009009 0.013651 -0.004642 16 Atom -0.003062 0.010836 -0.007774 17 Atom 0.020397 -0.025696 0.005299 18 Atom 0.000732 -0.000598 -0.000134 19 Atom 0.047178 -0.024119 -0.023059 20 Atom 0.002328 -0.000789 -0.001539 21 Atom 0.008857 -0.009202 0.000345 22 Atom 0.002435 0.001071 -0.003506 23 Atom 0.001891 -0.000905 -0.000986 24 Atom 0.001828 -0.001414 -0.000415 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002921 -0.005516 -0.005061 2 Atom 0.007717 -0.003224 -0.004774 3 Atom -0.007554 -0.001843 0.006359 4 Atom 0.005642 -0.028799 -0.016371 5 Atom 0.001815 -0.002489 -0.002313 6 Atom 0.000488 -0.001825 -0.005014 7 Atom -0.003286 -0.005722 0.001406 8 Atom -0.000006 -0.000584 0.005906 9 Atom 0.006901 -0.001089 -0.000379 10 Atom 0.022783 0.020908 0.013924 11 Atom -0.011888 -0.002740 0.004894 12 Atom 0.003051 -0.001019 -0.002205 13 Atom 0.054002 0.625883 0.108408 14 Atom -0.002504 0.006259 -0.001257 15 Atom -0.003182 -0.001361 0.008220 16 Atom -0.009207 0.003291 -0.004989 17 Atom 0.058665 -0.017356 -0.027346 18 Atom 0.002144 -0.001545 -0.000505 19 Atom -0.000897 0.015650 -0.002093 20 Atom 0.002157 -0.001824 -0.001563 21 Atom -0.003050 0.007646 -0.000642 22 Atom 0.005074 0.001954 0.002133 23 Atom 0.000605 -0.000296 -0.000180 24 Atom 0.000916 -0.001506 -0.000416 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -0.738 -0.263 -0.246 0.6188 0.3806 0.6872 1 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 -0.6038 0.7900 0.1061 Bcc 0.0095 1.277 0.456 0.426 -0.5025 -0.4806 0.7187 Baa -0.0068 -0.915 -0.326 -0.305 0.8657 -0.4687 0.1756 2 C(13) Bbb -0.0057 -0.762 -0.272 -0.254 0.0172 0.3784 0.9255 Bcc 0.0125 1.676 0.598 0.559 0.5002 0.7982 -0.3357 Baa -0.0155 -2.076 -0.741 -0.692 0.3311 0.9147 -0.2316 3 C(13) Bbb 0.0037 0.495 0.177 0.165 0.7605 -0.1133 0.6394 Bcc 0.0118 1.580 0.564 0.527 -0.5586 0.3878 0.7332 Baa -0.0317 -4.257 -1.519 -1.420 0.1908 0.9462 0.2612 4 C(13) Bbb -0.0307 -4.115 -1.468 -1.373 0.9229 -0.2636 0.2807 Bcc 0.0624 8.372 2.987 2.793 -0.3345 -0.1874 0.9236 Baa -0.0024 -1.287 -0.459 -0.429 0.7051 0.1506 0.6929 5 H(1) Bbb -0.0021 -1.107 -0.395 -0.369 -0.4637 0.8372 0.2899 Bcc 0.0045 2.394 0.854 0.799 -0.5365 -0.5257 0.6602 Baa -0.0043 -2.301 -0.821 -0.768 0.6927 0.5322 0.4867 6 H(1) Bbb -0.0031 -1.658 -0.592 -0.553 0.7024 -0.6508 -0.2881 Bcc 0.0074 3.960 1.413 1.321 -0.1634 -0.5414 0.8247 Baa -0.0058 -3.099 -1.106 -1.034 0.4402 0.8799 0.1787 7 H(1) Bbb -0.0031 -1.643 -0.586 -0.548 0.4971 -0.4046 0.7676 Bcc 0.0089 4.742 1.692 1.582 0.7477 -0.2491 -0.6155 Baa -0.0099 -5.269 -1.880 -1.758 -0.0249 0.9662 -0.2567 8 H(1) Bbb -0.0041 -2.198 -0.784 -0.733 0.9992 0.0321 0.0238 Bcc 0.0140 7.467 2.664 2.491 -0.0313 0.2559 0.9662 Baa -0.0053 -0.710 -0.253 -0.237 0.4471 -0.5800 0.6809 9 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 -0.3328 0.5988 0.7285 Bcc 0.0100 1.343 0.479 0.448 0.8303 0.5523 -0.0747 Baa -0.0247 -3.308 -1.180 -1.104 0.0124 -0.6896 0.7241 10 C(13) Bbb -0.0199 -2.669 -0.952 -0.890 0.5995 -0.5744 -0.5574 Bcc 0.0445 5.978 2.133 1.994 0.8003 0.4410 0.4063 Baa -0.0096 -5.140 -1.834 -1.715 0.6916 0.6453 -0.3245 11 H(1) Bbb -0.0068 -3.633 -1.296 -1.212 0.4042 0.0266 0.9143 Bcc 0.0164 8.773 3.131 2.926 -0.5987 0.7634 0.2424 Baa -0.0030 -1.615 -0.576 -0.539 0.4838 0.0649 0.8728 12 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.7828 -0.4780 -0.3984 Bcc 0.0060 3.184 1.136 1.062 0.3913 0.8760 -0.2820 Baa -0.5257 -70.546 -25.173 -23.532 0.8861 0.1066 -0.4510 13 C(13) Bbb -0.5253 -70.491 -25.153 -23.513 -0.1299 0.9913 -0.0208 Bcc 1.0510 141.037 50.326 47.045 0.4449 0.0771 0.8923 Baa -0.0146 -1.955 -0.697 -0.652 0.9002 0.0619 -0.4311 14 C(13) Bbb 0.0010 0.132 0.047 0.044 0.4150 0.1786 0.8921 Bcc 0.0136 1.823 0.650 0.608 -0.1323 0.9820 -0.1351 Baa -0.0095 -5.055 -1.804 -1.686 0.9885 0.0937 0.1190 15 H(1) Bbb -0.0078 -4.153 -1.482 -1.385 -0.0769 -0.3670 0.9271 Bcc 0.0173 9.208 3.286 3.071 -0.1305 0.9255 0.3555 Baa -0.0095 -5.054 -1.804 -1.686 -0.4176 0.0338 0.9080 16 H(1) Bbb -0.0074 -3.937 -1.405 -1.313 0.7952 0.4970 0.3472 Bcc 0.0169 8.992 3.208 2.999 -0.4396 0.8671 -0.2344 Baa -0.0681 -36.361 -12.975 -12.129 -0.5164 0.8353 0.1890 17 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 0.4413 0.0704 0.8946 Bcc 0.0736 39.252 14.006 13.093 0.7339 0.5453 -0.4050 Baa -0.0023 0.169 0.060 0.056 -0.6423 0.7102 -0.2882 18 O(17) Bbb -0.0007 0.053 0.019 0.018 0.1686 0.4977 0.8508 Bcc 0.0031 -0.222 -0.079 -0.074 0.7477 0.4979 -0.4394 Baa -0.0274 1.985 0.708 0.662 -0.1731 0.4915 0.8535 19 O(17) Bbb -0.0231 1.671 0.596 0.557 0.1175 0.8707 -0.4776 Bcc 0.0505 -3.656 -1.305 -1.220 0.9779 -0.0176 0.2085 Baa -0.0028 -0.372 -0.133 -0.124 0.0367 0.5932 0.8042 20 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 -0.5834 0.6661 -0.4647 Bcc 0.0044 0.585 0.209 0.195 0.8114 0.4521 -0.3705 Baa -0.0098 -5.205 -1.857 -1.736 0.1953 0.9770 -0.0858 21 H(1) Bbb -0.0040 -2.122 -0.757 -0.708 -0.4741 0.1706 0.8638 Bcc 0.0137 7.327 2.615 2.444 0.8586 -0.1281 0.4965 Baa -0.0043 -2.319 -0.828 -0.774 0.0200 -0.3825 0.9238 22 H(1) Bbb -0.0033 -1.744 -0.622 -0.582 0.6896 -0.6637 -0.2897 Bcc 0.0076 4.064 1.450 1.356 0.7239 0.6428 0.2505 Baa -0.0011 -0.609 -0.217 -0.203 -0.0767 0.7215 0.6882 23 H(1) Bbb -0.0009 -0.486 -0.173 -0.162 0.2187 -0.6612 0.7176 Bcc 0.0021 1.095 0.391 0.365 0.9728 0.2056 -0.1070 Baa -0.0017 -0.883 -0.315 -0.295 -0.2409 0.9700 0.0327 24 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.4291 0.0762 0.9000 Bcc 0.0028 1.506 0.538 0.502 0.8705 0.2309 -0.4346 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0003 -0.0003 3.1907 5.2540 6.4925 Low frequencies --- 94.6062 149.6872 201.6806 Diagonal vibrational polarizability: 13.2963585 3.7824285 15.7646334 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 -- 94.6037 149.6855 201.6799 Red. masses -- 4.7119 2.2940 1.4788 Frc consts -- 0.0248 0.0303 0.0354 IR Inten -- 0.0702 7.7171 2.2117 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 -0.03 -0.04 0.00 0.00 0.08 0.05 0.00 2 6 0.06 -0.03 -0.07 -0.03 0.00 0.00 -0.01 0.00 0.01 3 6 -0.05 -0.02 0.08 -0.02 0.00 0.00 0.00 0.00 -0.03 4 6 -0.09 -0.12 0.05 -0.04 0.00 0.00 -0.08 0.04 -0.03 5 1 0.15 -0.23 0.00 -0.03 -0.01 0.01 0.18 -0.02 0.12 6 1 0.16 -0.05 -0.10 -0.03 0.01 0.00 0.19 0.15 -0.11 7 1 -0.16 -0.24 0.03 -0.03 0.01 0.01 -0.17 -0.05 -0.13 8 1 -0.18 -0.05 0.12 -0.03 0.00 0.00 -0.19 0.14 0.05 9 6 -0.02 -0.04 0.05 0.00 0.00 -0.04 -0.01 -0.02 0.00 10 6 0.03 -0.04 -0.04 0.00 0.00 -0.04 0.00 -0.02 -0.01 11 1 -0.11 -0.02 0.14 -0.02 0.00 0.00 0.01 0.00 -0.07 12 1 0.11 -0.04 -0.12 -0.03 0.00 0.00 -0.02 0.00 0.04 13 6 0.00 0.07 0.10 -0.01 0.00 0.03 0.05 -0.01 0.07 14 6 0.00 0.06 -0.10 -0.01 0.00 0.04 -0.04 -0.03 -0.07 15 1 -0.08 0.18 -0.17 0.03 0.00 0.04 -0.18 0.04 -0.12 16 1 0.04 -0.02 -0.22 -0.02 0.00 0.07 0.00 -0.13 -0.19 17 1 0.00 0.13 0.17 0.01 0.00 0.06 0.37 0.03 0.70 18 8 0.04 0.05 0.27 -0.04 0.01 -0.11 -0.03 -0.01 -0.03 19 8 -0.05 0.02 -0.28 -0.04 -0.02 -0.10 0.03 0.00 0.05 20 6 0.00 0.15 0.00 0.19 0.01 0.19 0.00 -0.01 0.01 21 1 0.19 -0.09 -0.06 0.02 0.02 -0.03 -0.04 -0.03 -0.02 22 1 -0.18 -0.10 0.07 0.02 -0.01 -0.03 0.01 -0.03 0.01 23 1 0.00 0.06 0.01 0.09 0.04 0.64 0.00 0.02 0.00 24 1 0.01 0.39 -0.02 0.66 0.02 0.14 -0.01 -0.05 0.01 4 5 6 A A A Frequencies -- 217.8246 245.2795 307.9006 Red. masses -- 1.9427 2.1336 2.0344 Frc consts -- 0.0543 0.0756 0.1136 IR Inten -- 0.3873 13.5194 4.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.07 0.04 0.01 0.04 -0.14 0.06 0.00 2 6 0.00 0.00 0.07 -0.01 0.01 0.04 -0.01 0.02 0.01 3 6 0.01 0.00 0.06 -0.02 0.01 0.04 0.04 0.02 0.03 4 6 -0.01 0.01 0.06 0.22 0.02 0.06 0.01 0.07 0.03 5 1 0.30 -0.05 0.26 -0.02 0.11 0.01 -0.27 0.12 -0.18 6 1 0.31 0.12 -0.09 -0.02 -0.11 0.07 -0.28 -0.03 0.16 7 1 -0.08 -0.09 0.00 0.37 0.14 0.28 0.07 0.16 0.06 8 1 -0.09 0.11 0.10 0.41 -0.09 -0.13 0.09 -0.03 0.00 9 6 0.01 0.00 0.04 -0.01 0.00 0.03 0.01 -0.03 0.00 10 6 0.01 0.01 0.03 -0.01 0.00 0.04 0.05 -0.02 0.01 11 1 0.02 0.00 0.05 -0.03 0.01 0.04 0.02 0.02 -0.01 12 1 -0.01 0.00 0.09 0.00 0.01 0.04 0.01 0.02 0.06 13 6 -0.02 -0.02 0.02 -0.04 0.02 -0.03 0.07 0.02 0.11 14 6 -0.06 -0.03 -0.05 -0.04 0.01 -0.02 -0.09 0.00 -0.14 15 1 -0.19 0.02 -0.08 -0.09 0.00 -0.02 -0.43 0.16 -0.26 16 1 0.00 -0.09 -0.17 -0.01 0.03 -0.07 0.02 -0.23 -0.46 17 1 -0.33 -0.08 -0.61 0.26 0.07 0.58 -0.11 -0.02 -0.27 18 8 -0.06 0.01 -0.11 -0.04 -0.02 -0.05 0.03 -0.04 0.02 19 8 -0.02 0.00 -0.05 -0.08 -0.03 -0.11 0.04 -0.04 -0.01 20 6 -0.02 0.00 -0.05 -0.04 -0.02 -0.05 0.03 -0.03 0.00 21 1 0.07 0.00 0.03 0.07 -0.01 0.04 0.06 -0.02 0.01 22 1 0.10 0.01 0.05 0.03 0.01 0.03 0.01 -0.03 0.00 23 1 -0.03 0.02 -0.01 -0.05 -0.04 0.00 0.03 -0.03 0.00 24 1 0.03 -0.03 -0.05 0.01 0.01 -0.05 0.03 -0.02 0.00 7 8 9 A A A Frequencies -- 350.3994 389.4915 486.0030 Red. masses -- 4.7055 4.2257 3.8493 Frc consts -- 0.3404 0.3777 0.5357 IR Inten -- 0.0444 6.9306 2.6790 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.04 0.09 0.04 -0.12 -0.04 -0.04 0.05 2 6 -0.06 0.03 -0.05 -0.05 0.01 -0.12 0.19 0.01 0.06 3 6 0.06 0.03 0.04 0.01 0.00 -0.05 0.10 -0.04 -0.06 4 6 -0.02 0.06 0.02 0.13 0.05 -0.06 -0.04 -0.05 -0.05 5 1 0.08 0.03 0.04 0.16 0.07 0.02 -0.23 -0.02 -0.26 6 1 0.08 0.06 -0.13 0.17 0.01 -0.25 -0.25 -0.03 0.37 7 1 -0.08 0.02 -0.06 0.20 0.07 0.09 -0.12 -0.05 -0.24 8 1 -0.09 0.07 0.11 0.23 0.00 -0.18 -0.15 0.00 0.07 9 6 0.05 0.19 -0.07 -0.11 -0.02 -0.06 0.02 0.03 0.13 10 6 -0.06 0.19 0.04 -0.06 -0.04 -0.03 -0.07 0.03 0.06 11 1 0.31 0.04 0.02 -0.02 0.00 -0.12 0.17 -0.04 -0.01 12 1 -0.31 0.03 -0.03 -0.04 0.01 -0.09 0.22 0.01 0.01 13 6 0.01 -0.18 0.03 0.21 0.03 0.32 0.17 -0.02 -0.04 14 6 -0.01 -0.19 0.00 0.09 0.01 0.11 0.19 -0.01 -0.09 15 1 -0.04 -0.19 0.00 0.25 0.19 0.04 0.00 0.00 -0.11 16 1 -0.04 -0.24 0.02 -0.06 -0.18 0.24 0.27 -0.07 -0.25 17 1 0.07 -0.23 0.07 -0.13 -0.03 -0.38 0.13 0.05 -0.02 18 8 0.22 -0.01 0.09 -0.11 -0.03 0.03 -0.11 0.04 -0.06 19 8 -0.21 -0.03 -0.07 -0.07 -0.03 0.00 -0.18 0.02 -0.01 20 6 0.00 -0.11 0.01 -0.09 -0.02 0.03 -0.11 0.01 0.05 21 1 -0.05 0.29 0.07 -0.10 -0.01 -0.02 -0.13 -0.04 0.04 22 1 0.04 0.28 -0.12 -0.20 -0.03 -0.07 0.06 0.04 0.13 23 1 0.01 -0.31 0.01 -0.09 0.01 0.04 -0.13 -0.03 0.14 24 1 -0.01 -0.03 0.00 -0.07 -0.01 0.03 -0.02 0.00 0.04 10 11 12 A A A Frequencies -- 494.6926 555.7424 635.2875 Red. masses -- 3.6570 4.6296 6.2324 Frc consts -- 0.5273 0.8424 1.4820 IR Inten -- 4.2607 0.1717 2.4137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.09 -0.02 -0.14 0.12 -0.02 0.06 0.23 2 6 -0.05 0.03 -0.11 -0.17 0.07 0.10 -0.05 0.32 -0.01 3 6 0.19 0.05 0.14 0.18 0.08 -0.11 -0.01 -0.31 0.02 4 6 -0.03 0.10 0.11 0.04 -0.16 -0.12 -0.01 -0.04 0.23 5 1 0.01 0.03 -0.05 0.07 -0.07 0.32 0.05 -0.09 0.23 6 1 0.01 0.04 -0.17 0.10 -0.13 -0.06 0.07 -0.06 0.04 7 1 -0.20 0.01 -0.19 -0.05 -0.15 -0.34 0.03 0.11 0.19 8 1 -0.24 0.10 0.43 -0.10 -0.12 0.07 0.05 0.07 0.05 9 6 -0.10 -0.06 -0.02 -0.03 0.07 0.05 -0.11 0.04 -0.21 10 6 0.11 -0.03 0.14 0.02 0.07 -0.07 -0.10 -0.06 -0.21 11 1 0.15 0.04 0.04 0.11 0.10 0.11 -0.06 -0.31 0.06 12 1 0.04 0.04 0.01 -0.10 0.05 -0.14 -0.10 0.32 -0.01 13 6 0.04 0.01 -0.17 0.18 0.14 -0.08 0.12 -0.03 -0.09 14 6 0.02 0.02 -0.03 -0.18 0.14 0.09 0.12 0.03 -0.07 15 1 0.31 -0.12 0.07 -0.33 0.07 0.11 -0.01 -0.11 -0.02 16 1 -0.11 0.14 0.26 -0.20 -0.01 0.02 0.07 -0.09 -0.06 17 1 0.16 0.00 0.02 0.29 -0.03 -0.13 0.01 0.18 -0.03 18 8 -0.12 -0.08 0.03 0.01 -0.05 0.04 0.01 -0.01 0.03 19 8 0.02 -0.09 -0.06 -0.01 -0.06 -0.03 0.03 0.00 0.03 20 6 -0.04 -0.02 0.02 0.00 -0.08 0.01 0.00 0.00 0.01 21 1 0.24 0.03 0.16 -0.06 0.02 -0.08 -0.09 0.18 -0.13 22 1 -0.20 0.02 -0.06 0.05 0.03 0.08 -0.09 -0.18 -0.10 23 1 -0.05 0.08 0.05 0.00 -0.08 0.01 0.00 0.01 -0.01 24 1 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 742.7446 781.2078 790.8964 Red. masses -- 9.7670 5.2408 4.3729 Frc consts -- 3.1746 1.8845 1.6116 IR Inten -- 0.1629 3.7601 1.1682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.07 -0.05 0.01 0.01 0.07 -0.14 2 6 -0.03 0.05 -0.01 0.08 0.10 0.01 -0.05 0.24 -0.02 3 6 -0.04 -0.04 0.00 -0.05 0.18 -0.02 -0.07 -0.21 0.02 4 6 0.00 -0.01 -0.03 -0.05 -0.02 0.03 -0.01 -0.10 -0.14 5 1 0.00 0.01 -0.03 -0.10 -0.09 -0.30 -0.03 0.03 -0.24 6 1 0.01 -0.01 -0.07 -0.11 -0.10 0.25 -0.04 0.00 -0.12 7 1 0.01 -0.02 0.00 0.04 -0.09 0.29 0.01 -0.09 -0.12 8 1 0.02 -0.01 -0.07 0.06 -0.05 -0.11 0.00 -0.05 -0.21 9 6 0.11 0.18 0.00 -0.04 0.18 0.11 0.01 0.16 0.21 10 6 0.12 -0.17 0.01 0.01 0.20 -0.19 0.03 -0.08 0.18 11 1 -0.17 -0.05 -0.06 0.22 0.19 0.07 -0.15 -0.21 0.02 12 1 -0.16 0.05 -0.07 -0.16 0.09 -0.08 -0.16 0.25 -0.05 13 6 -0.02 0.00 0.00 -0.09 -0.07 0.04 -0.01 -0.04 0.04 14 6 -0.03 -0.01 0.01 0.08 -0.09 -0.03 -0.03 0.02 -0.01 15 1 -0.03 -0.02 0.01 0.09 -0.08 -0.03 0.02 -0.07 0.05 16 1 -0.04 -0.02 0.02 0.10 -0.03 -0.01 -0.17 -0.07 0.17 17 1 -0.03 0.02 0.00 -0.08 -0.09 0.04 -0.12 0.11 0.04 18 8 0.04 0.48 -0.07 -0.19 -0.14 0.06 0.00 -0.09 -0.02 19 8 0.06 -0.48 -0.01 0.19 -0.16 -0.03 0.05 0.04 -0.04 20 6 -0.18 0.00 0.16 -0.01 -0.05 0.01 0.06 -0.01 -0.05 21 1 0.04 -0.06 0.05 -0.03 0.16 -0.22 0.19 -0.25 0.13 22 1 0.02 0.05 0.05 -0.03 0.09 0.17 0.19 0.31 0.16 23 1 -0.16 -0.01 -0.02 -0.02 0.26 -0.01 0.05 0.04 0.00 24 1 -0.45 0.00 0.22 -0.02 0.03 0.01 0.14 0.00 -0.06 16 17 18 A A A Frequencies -- 821.8726 831.8454 850.4394 Red. masses -- 1.7019 2.3927 2.1299 Frc consts -- 0.6773 0.9755 0.9076 IR Inten -- 5.1663 4.1574 2.1610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.07 -0.02 -0.06 -0.09 0.05 -0.09 0.15 2 6 -0.05 -0.07 0.00 -0.01 0.06 -0.02 -0.06 -0.08 -0.08 3 6 -0.03 -0.01 -0.01 -0.02 0.11 -0.07 -0.04 0.00 -0.08 4 6 -0.08 0.02 -0.05 -0.07 0.04 0.18 0.04 0.11 0.04 5 1 0.19 -0.19 0.44 0.09 -0.31 -0.08 -0.15 0.11 -0.02 6 1 0.21 0.31 -0.21 0.08 -0.03 -0.23 -0.13 -0.27 0.32 7 1 0.16 0.36 0.17 0.08 0.10 0.44 -0.12 -0.05 -0.13 8 1 0.22 -0.23 -0.28 0.13 -0.23 0.09 -0.14 0.37 0.10 9 6 0.00 0.05 0.02 0.05 -0.02 0.13 -0.03 0.09 0.04 10 6 0.04 0.03 0.07 -0.04 -0.08 -0.05 -0.01 -0.06 0.05 11 1 -0.03 0.00 0.00 -0.07 0.10 -0.19 -0.15 -0.02 -0.26 12 1 -0.10 -0.08 -0.07 0.00 0.06 -0.01 -0.20 -0.09 -0.30 13 6 0.04 0.03 -0.03 0.10 0.01 -0.05 0.02 0.03 0.03 14 6 0.11 -0.02 -0.05 -0.04 -0.05 -0.02 0.00 -0.01 -0.08 15 1 0.07 0.02 -0.07 0.07 -0.18 0.05 0.33 0.01 -0.06 16 1 0.13 -0.02 -0.09 -0.17 -0.07 0.17 -0.13 0.07 0.17 17 1 -0.02 0.13 0.00 0.17 -0.11 -0.10 -0.02 0.04 -0.02 18 8 -0.02 -0.02 0.01 0.03 0.03 -0.03 0.03 -0.01 -0.01 19 8 0.02 -0.02 -0.02 -0.03 0.04 0.02 0.02 0.01 -0.01 20 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.02 21 1 0.06 0.00 0.07 -0.13 -0.33 -0.13 0.01 -0.18 0.01 22 1 -0.04 0.19 -0.05 0.14 -0.09 0.17 -0.02 0.23 -0.03 23 1 0.00 0.04 -0.01 0.01 -0.10 0.00 0.03 -0.01 -0.01 24 1 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.05 -0.01 -0.03 19 20 21 A A A Frequencies -- 896.2368 898.9141 952.7235 Red. masses -- 2.4392 1.8987 2.2358 Frc consts -- 1.1544 0.9040 1.1957 IR Inten -- 0.8192 4.7532 11.8942 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.03 0.01 -0.05 -0.04 -0.07 0.01 -0.07 2 6 -0.10 -0.05 0.06 0.00 0.02 0.02 -0.10 -0.04 0.02 3 6 -0.09 0.06 0.08 -0.07 0.06 -0.04 0.08 -0.03 0.00 4 6 0.02 -0.10 -0.03 0.03 0.02 0.04 0.08 0.01 0.05 5 1 -0.08 0.29 -0.05 -0.01 0.01 -0.03 0.04 0.09 0.17 6 1 -0.09 -0.03 0.08 0.00 -0.17 -0.10 0.05 -0.09 -0.29 7 1 -0.04 -0.28 0.00 -0.07 -0.16 -0.01 -0.06 -0.06 -0.20 8 1 -0.08 0.03 0.01 -0.10 0.10 0.17 -0.08 0.01 0.30 9 6 0.00 -0.03 0.01 -0.01 0.04 -0.07 -0.01 0.03 0.11 10 6 0.00 0.01 -0.04 -0.01 -0.06 0.08 -0.03 -0.03 -0.10 11 1 -0.34 0.08 0.35 -0.29 0.04 -0.17 0.25 -0.03 -0.09 12 1 -0.34 -0.04 0.29 -0.13 0.02 -0.01 -0.32 -0.04 0.06 13 6 0.10 0.15 -0.04 0.01 0.03 -0.08 -0.12 0.00 0.03 14 6 0.07 -0.15 -0.09 0.09 -0.05 0.15 0.13 0.04 0.00 15 1 0.21 -0.26 -0.01 -0.51 0.12 0.00 0.02 0.30 -0.13 16 1 -0.04 -0.09 0.12 0.27 -0.37 -0.35 0.26 0.03 -0.21 17 1 0.04 0.25 -0.05 0.06 0.03 -0.03 -0.21 0.16 0.10 18 8 0.01 0.02 0.00 -0.01 -0.04 0.01 0.00 0.05 0.00 19 8 0.00 0.01 0.01 0.02 -0.01 -0.01 0.02 0.05 0.00 20 6 0.01 -0.02 -0.01 0.00 0.06 -0.01 0.01 -0.10 0.00 21 1 0.01 0.03 -0.04 0.00 -0.05 0.08 0.00 -0.21 -0.16 22 1 0.02 -0.11 0.05 -0.01 0.16 -0.12 -0.01 -0.11 0.17 23 1 0.01 -0.05 0.00 0.00 0.12 0.01 0.02 -0.18 0.00 24 1 0.00 -0.02 0.00 0.03 0.04 -0.01 0.02 -0.04 -0.01 22 23 24 A A A Frequencies -- 985.6873 996.7790 1014.9564 Red. masses -- 3.4231 4.6384 3.9495 Frc consts -- 1.9595 2.7153 2.3971 IR Inten -- 29.4781 14.2462 17.9305 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.03 -0.04 -0.03 0.05 -0.02 -0.10 0.12 2 6 0.05 -0.08 -0.03 -0.03 0.09 0.01 0.01 0.24 -0.04 3 6 -0.04 -0.10 0.07 0.03 0.08 0.00 -0.03 0.19 0.01 4 6 -0.06 0.08 0.01 0.04 -0.03 -0.04 0.02 -0.02 -0.13 5 1 -0.04 0.00 -0.20 0.02 -0.04 0.13 0.00 -0.16 0.12 6 1 -0.06 0.02 0.17 0.06 -0.06 -0.11 0.05 -0.14 0.00 7 1 0.02 0.13 0.13 -0.01 -0.02 -0.15 0.01 -0.02 -0.16 8 1 0.08 0.12 -0.23 -0.02 -0.03 0.06 -0.02 0.00 -0.08 9 6 -0.01 0.09 0.01 0.23 0.04 -0.12 -0.13 -0.13 -0.03 10 6 0.18 0.01 -0.11 0.20 -0.14 -0.08 0.10 -0.03 0.09 11 1 -0.26 -0.10 0.05 -0.05 0.07 -0.07 -0.05 0.19 -0.03 12 1 0.06 -0.09 -0.17 -0.31 0.09 -0.04 0.19 0.24 -0.06 13 6 0.04 0.04 -0.08 -0.09 -0.01 0.07 -0.08 -0.06 0.05 14 6 -0.05 0.00 0.10 0.01 -0.04 -0.08 0.09 -0.08 -0.03 15 1 -0.24 0.06 0.05 0.15 -0.13 -0.02 -0.02 -0.18 0.00 16 1 -0.02 -0.17 -0.06 0.01 0.20 0.05 0.00 -0.22 0.04 17 1 0.10 0.00 -0.04 -0.12 0.02 0.06 -0.11 -0.01 0.06 18 8 -0.05 0.03 0.02 -0.01 -0.16 -0.01 0.01 0.11 0.00 19 8 0.00 0.15 -0.02 -0.08 0.09 0.02 -0.01 0.06 -0.01 20 6 -0.08 -0.23 0.08 -0.22 0.12 0.17 0.04 -0.14 -0.02 21 1 0.42 0.00 -0.11 0.16 -0.13 -0.07 0.25 -0.11 0.07 22 1 -0.18 0.01 0.04 0.42 -0.01 -0.08 -0.29 -0.36 0.07 23 1 -0.09 -0.32 0.11 -0.23 0.11 0.20 0.05 -0.31 -0.03 24 1 -0.06 -0.14 0.07 -0.18 0.05 0.17 0.02 -0.12 -0.02 25 26 27 A A A Frequencies -- 1031.0254 1049.1670 1062.9040 Red. masses -- 2.1161 2.0578 2.5579 Frc consts -- 1.3254 1.3346 1.7026 IR Inten -- 4.2556 4.7055 17.5899 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 0.04 -0.01 0.05 0.06 0.11 -0.01 0.00 2 6 0.02 -0.03 -0.01 0.04 0.00 -0.13 -0.12 0.01 -0.01 3 6 0.01 0.07 -0.09 0.04 0.06 0.15 0.04 0.00 0.01 4 6 -0.02 -0.17 0.05 0.01 -0.01 -0.06 -0.11 0.00 -0.02 5 1 -0.01 0.19 0.04 0.00 0.09 0.10 -0.09 0.09 -0.25 6 1 -0.04 0.21 0.16 0.00 0.25 0.15 -0.10 -0.13 0.25 7 1 0.03 -0.24 0.23 0.03 0.14 -0.13 0.05 0.01 0.32 8 1 0.01 -0.28 0.08 0.01 -0.02 -0.03 0.10 0.01 -0.34 9 6 -0.07 0.06 -0.05 0.02 0.02 0.05 -0.10 -0.06 0.06 10 6 0.03 -0.07 0.04 -0.11 -0.10 -0.07 0.15 0.00 -0.03 11 1 -0.06 0.07 -0.11 -0.01 0.09 0.47 0.24 0.00 -0.04 12 1 -0.02 -0.01 0.15 -0.02 -0.03 -0.43 -0.31 0.01 0.02 13 6 -0.01 -0.06 0.02 -0.02 -0.01 -0.04 -0.02 -0.03 -0.05 14 6 0.00 0.05 -0.01 0.00 -0.03 0.06 0.06 0.05 0.04 15 1 0.12 0.19 -0.07 -0.05 0.19 -0.05 0.08 0.45 -0.15 16 1 0.12 0.23 -0.09 -0.08 -0.32 0.01 0.06 -0.16 -0.09 17 1 0.17 -0.36 -0.06 0.12 -0.17 -0.01 -0.01 0.01 0.02 18 8 0.01 0.01 0.00 0.02 -0.01 -0.02 0.08 -0.03 -0.04 19 8 0.01 0.04 -0.02 0.01 0.00 0.01 -0.10 -0.04 0.06 20 6 -0.01 -0.05 0.01 0.00 0.04 -0.01 0.01 0.12 -0.02 21 1 0.03 -0.30 -0.04 -0.14 -0.33 -0.14 0.00 0.07 0.00 22 1 -0.19 0.30 -0.17 0.04 0.04 0.04 0.05 -0.14 0.09 23 1 -0.01 -0.08 0.04 0.00 0.00 0.01 0.02 -0.04 -0.01 24 1 0.02 -0.05 0.00 0.04 0.07 -0.02 0.00 -0.08 0.00 28 29 30 A A A Frequencies -- 1081.6289 1093.7078 1113.5135 Red. masses -- 2.1877 1.5694 2.9605 Frc consts -- 1.5080 1.1061 2.1627 IR Inten -- 16.1868 1.3245 19.5081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.03 0.00 -0.07 -0.04 0.11 -0.02 0.02 2 6 -0.06 0.01 -0.09 -0.02 0.01 0.07 -0.08 0.02 0.03 3 6 -0.13 -0.01 -0.04 -0.04 0.02 0.10 0.08 0.01 0.01 4 6 0.03 -0.04 0.03 0.00 0.07 -0.05 -0.10 0.01 -0.04 5 1 -0.01 0.23 0.23 0.00 -0.05 -0.01 -0.05 -0.08 -0.29 6 1 0.01 -0.10 -0.15 0.01 -0.13 -0.10 -0.06 -0.12 0.21 7 1 -0.05 -0.24 0.05 -0.01 0.03 -0.03 0.06 0.14 0.19 8 1 -0.07 0.19 0.00 -0.01 0.13 -0.08 0.09 -0.12 -0.22 9 6 0.15 -0.08 0.05 -0.02 0.03 -0.01 0.15 -0.04 -0.13 10 6 0.03 0.11 0.03 -0.03 -0.04 -0.02 -0.17 -0.03 0.14 11 1 -0.13 0.00 0.04 -0.26 0.02 0.16 0.26 0.01 0.00 12 1 0.14 0.00 -0.17 -0.21 0.01 0.06 -0.42 0.03 0.14 13 6 0.04 -0.09 -0.04 0.05 -0.08 0.00 -0.01 0.03 -0.02 14 6 0.03 0.07 0.00 0.02 0.06 -0.03 0.00 0.02 0.00 15 1 0.14 0.39 -0.15 0.07 -0.01 0.00 0.12 0.29 -0.11 16 1 -0.11 -0.28 0.03 0.26 0.49 -0.16 -0.05 -0.10 0.01 17 1 0.20 -0.33 -0.08 0.32 -0.52 -0.12 0.01 0.03 0.01 18 8 -0.05 0.01 0.01 0.00 0.00 0.01 -0.06 0.04 0.04 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.09 0.05 -0.07 20 6 0.00 -0.02 0.02 0.02 0.00 -0.02 -0.02 -0.11 0.03 21 1 0.05 0.21 0.06 0.03 0.05 0.01 -0.09 -0.13 0.10 22 1 0.12 -0.23 0.12 0.03 -0.07 0.04 0.19 -0.25 -0.03 23 1 0.01 0.03 -0.03 0.01 0.00 0.01 -0.01 0.04 -0.02 24 1 -0.08 0.04 0.03 0.05 0.01 -0.03 -0.05 0.11 0.02 31 32 33 A A A Frequencies -- 1139.2630 1149.4328 1172.7665 Red. masses -- 2.5182 1.2138 1.1234 Frc consts -- 1.9257 0.9449 0.9104 IR Inten -- 134.5045 37.5707 1.1549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 2 6 -0.03 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 0.02 3 6 -0.03 0.01 0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 4 6 -0.01 0.02 -0.01 -0.04 0.00 -0.01 0.01 0.01 0.01 5 1 -0.02 0.12 0.08 -0.05 0.35 0.16 0.01 -0.19 -0.06 6 1 -0.01 -0.22 -0.10 -0.02 -0.21 -0.09 0.02 -0.22 -0.16 7 1 -0.01 -0.10 0.12 -0.01 -0.24 0.28 -0.01 0.08 -0.10 8 1 -0.02 0.20 -0.15 0.01 0.17 -0.22 -0.01 0.21 -0.13 9 6 -0.10 -0.05 0.04 0.05 0.00 -0.02 0.00 0.00 -0.01 10 6 -0.07 0.05 0.02 0.01 -0.02 0.00 0.01 0.01 -0.01 11 1 0.25 0.03 0.19 0.35 0.02 0.05 0.08 0.03 0.26 12 1 0.28 0.01 0.12 0.18 -0.02 -0.21 0.20 0.03 0.46 13 6 0.03 -0.03 -0.01 0.03 -0.02 0.00 -0.01 0.00 -0.01 14 6 0.03 0.02 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 15 1 -0.06 -0.12 0.05 -0.21 -0.34 0.15 0.14 0.23 -0.10 16 1 0.04 0.03 -0.03 0.09 0.15 -0.06 -0.12 -0.19 0.07 17 1 0.00 0.03 0.00 -0.09 0.15 0.02 0.02 -0.03 0.00 18 8 0.11 -0.05 -0.10 -0.04 0.02 0.03 0.02 0.01 0.02 19 8 0.09 0.03 -0.10 -0.02 -0.01 0.03 0.02 -0.01 0.02 20 6 -0.07 0.02 0.21 0.01 -0.01 -0.06 -0.06 0.00 -0.05 21 1 0.00 -0.24 -0.08 -0.06 -0.25 -0.07 -0.03 -0.20 -0.08 22 1 -0.03 0.23 -0.10 -0.02 0.09 -0.07 -0.05 0.28 -0.15 23 1 0.06 -0.03 -0.28 -0.04 0.00 0.12 -0.15 0.03 0.28 24 1 -0.47 0.00 0.24 0.14 0.02 -0.07 0.26 -0.01 -0.09 34 35 36 A A A Frequencies -- 1187.9608 1214.4423 1219.5699 Red. masses -- 1.7172 1.6389 1.0839 Frc consts -- 1.4279 1.4241 0.9499 IR Inten -- 93.7867 8.6386 1.7605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.05 -0.03 0.00 -0.01 0.00 2 6 -0.02 0.00 0.03 -0.02 -0.01 0.11 0.00 0.00 0.02 3 6 -0.01 0.01 0.03 0.00 0.02 0.10 0.00 0.00 0.02 4 6 0.00 0.01 -0.02 0.00 0.04 -0.06 0.00 0.01 -0.02 5 1 -0.01 0.14 0.07 -0.01 0.12 0.09 -0.01 0.02 0.01 6 1 -0.02 0.16 0.12 -0.01 0.06 0.04 0.00 -0.01 0.00 7 1 0.01 -0.12 0.11 0.00 -0.21 0.16 0.00 -0.03 0.04 8 1 -0.01 -0.18 0.15 -0.01 -0.18 0.15 -0.01 -0.04 0.03 9 6 -0.05 -0.02 0.02 0.00 0.06 -0.04 0.00 0.02 -0.01 10 6 -0.05 0.02 0.01 -0.02 -0.05 -0.05 0.00 -0.01 -0.01 11 1 -0.02 -0.02 -0.28 -0.03 -0.02 -0.36 -0.01 -0.01 -0.10 12 1 0.06 -0.03 -0.24 0.38 -0.01 0.08 0.08 0.00 0.06 13 6 0.02 -0.02 -0.01 0.01 -0.05 -0.03 0.00 -0.01 -0.01 14 6 0.02 0.02 -0.01 0.02 0.04 -0.05 0.00 0.01 -0.01 15 1 -0.01 -0.05 0.02 0.18 0.18 -0.09 0.04 0.04 -0.02 16 1 -0.02 -0.05 0.02 -0.25 -0.36 0.16 -0.05 -0.07 0.03 17 1 -0.02 0.04 0.01 -0.04 0.08 0.04 -0.01 0.02 0.01 18 8 0.09 -0.01 -0.02 -0.02 0.00 0.03 -0.03 -0.02 -0.02 19 8 0.09 0.01 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.03 20 6 -0.17 0.00 -0.03 0.06 -0.01 0.01 0.02 0.03 0.00 21 1 0.10 0.23 0.08 0.06 0.01 -0.03 0.03 0.07 0.02 22 1 0.11 -0.18 0.10 0.11 0.16 -0.08 0.01 0.11 -0.06 23 1 -0.30 -0.01 0.50 0.09 0.24 -0.16 0.04 -0.69 0.00 24 1 0.40 0.03 -0.10 -0.11 -0.22 0.04 -0.05 0.67 -0.03 37 38 39 A A A Frequencies -- 1270.3958 1280.0168 1314.8310 Red. masses -- 1.2099 1.6061 1.4884 Frc consts -- 1.1504 1.5505 1.5160 IR Inten -- 0.4928 0.4087 0.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.01 -0.06 0.01 0.03 -0.02 -0.02 -0.07 2 6 -0.04 0.00 -0.02 0.10 0.01 -0.04 -0.04 0.00 0.09 3 6 0.05 0.00 -0.02 0.12 -0.01 0.03 0.08 0.02 -0.07 4 6 -0.07 -0.01 0.01 -0.04 -0.01 -0.03 0.00 -0.01 0.07 5 1 -0.05 0.37 0.06 0.00 0.15 0.22 0.02 -0.02 0.00 6 1 -0.03 -0.44 -0.09 0.04 -0.29 -0.27 -0.02 0.25 0.07 7 1 0.03 0.43 -0.19 0.00 -0.29 0.31 -0.02 -0.06 0.04 8 1 0.06 -0.34 0.09 0.01 0.24 -0.31 0.02 0.35 -0.26 9 6 0.02 -0.01 0.03 -0.01 0.03 0.04 -0.04 0.04 -0.04 10 6 -0.01 0.00 -0.01 -0.03 -0.05 -0.01 0.03 -0.03 0.03 11 1 -0.38 0.00 0.04 -0.18 -0.04 -0.26 -0.34 0.05 0.38 12 1 0.30 0.01 0.01 -0.08 0.03 0.18 0.29 -0.03 -0.32 13 6 -0.03 -0.01 0.02 -0.04 0.07 0.00 -0.03 -0.04 0.02 14 6 0.03 -0.01 -0.01 -0.04 -0.07 0.01 0.02 -0.01 -0.02 15 1 -0.04 -0.08 0.02 0.09 0.15 -0.07 0.07 0.05 -0.04 16 1 0.05 0.01 -0.02 -0.01 0.03 0.02 -0.02 -0.05 0.02 17 1 -0.01 -0.05 0.01 0.06 -0.07 0.00 -0.10 0.07 0.05 18 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.01 19 8 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.02 20 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 21 1 -0.08 0.13 0.02 -0.11 0.36 0.13 -0.33 0.09 0.07 22 1 0.04 0.11 -0.03 -0.15 -0.09 0.09 0.24 -0.14 0.07 23 1 -0.01 0.03 0.01 0.00 0.02 0.01 0.01 -0.09 0.00 24 1 0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1332.5078 1339.8910 1350.6712 Red. masses -- 1.4273 1.3724 1.3550 Frc consts -- 1.4932 1.4517 1.4564 IR Inten -- 1.7210 0.6516 0.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 0.00 -0.05 -0.05 0.00 0.02 0.01 2 6 -0.08 0.00 -0.06 0.04 0.00 0.03 0.06 0.02 0.06 3 6 0.03 0.01 0.03 -0.04 0.01 -0.01 -0.05 -0.01 -0.06 4 6 0.02 0.00 -0.02 -0.01 -0.04 0.06 -0.01 0.07 -0.03 5 1 0.01 -0.35 -0.23 0.00 0.28 0.18 0.00 0.03 0.02 6 1 0.00 0.14 0.08 -0.03 0.09 0.07 0.01 -0.23 -0.15 7 1 0.01 -0.15 0.08 -0.02 0.23 -0.21 -0.01 -0.11 0.14 8 1 -0.01 0.08 -0.05 0.03 0.14 -0.16 -0.02 -0.28 0.28 9 6 0.03 -0.09 0.06 -0.02 -0.01 0.00 -0.03 -0.03 0.00 10 6 -0.01 -0.03 -0.05 0.01 -0.06 0.00 0.02 -0.07 0.00 11 1 -0.12 0.00 -0.13 0.37 0.01 -0.02 0.28 0.04 0.46 12 1 0.02 0.01 0.05 -0.24 0.00 0.05 -0.14 -0.01 -0.31 13 6 -0.01 -0.01 0.01 -0.04 0.06 0.02 0.02 0.00 -0.01 14 6 0.03 0.03 0.01 0.05 0.06 -0.04 -0.04 -0.04 0.01 15 1 -0.15 -0.17 0.07 -0.12 -0.22 0.08 0.15 0.21 -0.08 16 1 0.08 0.05 -0.06 -0.20 -0.31 0.15 0.01 0.06 -0.01 17 1 -0.01 -0.01 0.01 0.19 -0.32 -0.07 -0.03 0.09 0.00 18 8 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 19 8 0.02 0.02 -0.02 0.01 0.01 -0.01 0.01 0.02 -0.01 20 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.20 0.37 0.08 -0.06 0.30 0.12 -0.05 0.30 0.12 22 1 0.24 0.53 -0.23 0.04 0.13 -0.06 0.08 0.21 -0.10 23 1 0.00 -0.10 0.01 0.01 -0.07 0.00 0.01 -0.12 0.00 24 1 0.01 -0.17 0.01 0.00 -0.08 0.01 0.00 -0.14 0.01 43 44 45 A A A Frequencies -- 1358.0286 1373.1503 1383.2601 Red. masses -- 1.5575 1.3568 1.4884 Frc consts -- 1.6924 1.5073 1.6779 IR Inten -- 0.2111 2.9091 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 0.00 0.09 0.03 -0.01 0.01 0.00 2 6 -0.01 -0.06 0.00 -0.05 -0.04 0.02 0.02 0.00 0.04 3 6 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.09 -0.04 -0.07 4 6 0.01 0.00 -0.02 0.00 -0.05 0.01 -0.01 0.05 -0.02 5 1 0.01 -0.27 -0.18 0.01 -0.30 -0.22 0.01 -0.06 -0.02 6 1 0.02 -0.19 -0.11 0.02 -0.21 -0.16 0.00 -0.03 -0.02 7 1 0.01 -0.01 0.01 0.01 0.07 -0.08 0.00 -0.23 0.27 8 1 -0.01 -0.05 0.06 0.00 0.12 -0.13 0.00 -0.05 0.05 9 6 0.04 0.08 0.01 -0.02 0.05 -0.01 0.01 -0.05 0.00 10 6 0.01 -0.07 0.01 -0.05 -0.06 -0.01 -0.04 0.05 -0.01 11 1 -0.01 0.05 0.15 0.27 0.03 -0.07 -0.31 -0.02 0.26 12 1 -0.08 -0.06 0.10 0.34 -0.06 -0.21 -0.23 -0.02 -0.14 13 6 0.02 -0.09 0.00 -0.01 0.05 0.01 -0.07 0.02 0.03 14 6 0.03 0.11 -0.02 0.02 -0.03 0.00 0.05 0.06 -0.04 15 1 -0.14 -0.22 0.11 0.04 -0.03 0.00 -0.13 -0.20 0.06 16 1 -0.14 -0.20 0.07 0.07 0.00 -0.05 -0.17 -0.25 0.14 17 1 -0.13 0.15 0.05 0.10 -0.13 -0.04 0.05 -0.19 -0.01 18 8 0.02 -0.03 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 0.01 0.02 -0.01 -0.01 0.00 0.02 -0.02 -0.02 0.03 20 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.28 0.24 0.11 0.56 0.17 0.07 0.52 -0.12 -0.06 22 1 -0.57 -0.26 0.14 0.22 -0.13 0.10 -0.15 0.16 -0.11 23 1 0.00 0.05 -0.01 0.02 0.06 -0.04 -0.01 0.13 0.00 24 1 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.12 -0.01 46 47 48 A A A Frequencies -- 1396.1614 1404.0658 1411.2911 Red. masses -- 1.6256 1.4160 1.3825 Frc consts -- 1.8669 1.6448 1.6223 IR Inten -- 2.5484 1.2180 1.5416 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.01 -0.08 -0.02 0.01 -0.01 -0.04 2 6 -0.11 0.03 -0.02 -0.02 0.01 -0.08 -0.03 0.05 0.10 3 6 -0.01 -0.07 -0.03 0.01 0.04 -0.06 0.00 0.02 0.02 4 6 0.01 0.07 -0.03 0.00 0.01 0.02 0.00 -0.04 0.04 5 1 -0.02 -0.01 -0.03 0.00 0.20 0.17 -0.01 0.03 -0.06 6 1 -0.01 0.23 0.18 -0.04 0.26 0.22 0.00 0.10 0.02 7 1 -0.01 -0.20 0.17 0.01 0.02 0.06 -0.02 0.13 -0.17 8 1 -0.01 -0.17 0.20 -0.02 0.07 0.00 0.04 0.14 -0.17 9 6 0.05 0.04 0.01 0.03 0.02 0.03 0.08 -0.06 0.03 10 6 0.03 -0.02 0.01 -0.06 -0.07 -0.02 -0.02 -0.01 -0.02 11 1 0.22 -0.05 0.15 0.01 0.08 0.30 0.00 0.01 -0.17 12 1 0.43 0.04 0.12 0.08 0.05 0.41 0.00 0.01 -0.39 13 6 -0.06 0.12 0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.01 14 6 0.04 -0.07 0.00 -0.02 0.00 0.02 -0.02 -0.05 0.00 15 1 -0.05 0.00 -0.04 -0.03 0.06 -0.01 0.11 0.21 -0.10 16 1 0.09 0.08 -0.01 0.07 0.14 -0.05 0.04 0.13 0.01 17 1 0.24 -0.38 -0.09 -0.16 0.25 0.05 -0.03 0.08 0.01 18 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 -0.01 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 20 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 21 1 -0.24 0.06 0.04 0.50 0.31 0.11 0.08 0.10 0.01 22 1 -0.36 -0.11 0.07 -0.05 0.01 0.03 -0.67 0.27 -0.17 23 1 -0.01 0.07 0.00 0.01 0.08 -0.03 -0.02 0.13 0.02 24 1 0.00 0.08 -0.01 0.01 0.03 -0.01 -0.01 0.08 0.00 49 50 51 A A A Frequencies -- 1456.7998 1497.8173 1521.6517 Red. masses -- 1.2784 1.0809 1.0747 Frc consts -- 1.5985 1.4287 1.4661 IR Inten -- 11.6968 3.6975 0.9928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.04 2 6 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 5 1 0.00 0.00 -0.01 -0.08 0.07 -0.08 0.28 -0.21 0.30 6 1 0.00 0.01 0.01 0.08 0.09 -0.06 -0.28 -0.20 0.29 7 1 0.00 0.01 0.00 0.00 -0.01 0.01 -0.30 -0.33 -0.31 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.35 -0.27 -0.27 9 6 0.05 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.01 0.00 12 1 0.06 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 -0.06 0.04 0.03 -0.01 0.00 0.01 15 1 -0.02 0.01 -0.01 0.60 -0.28 0.21 0.07 -0.03 0.03 16 1 -0.02 0.00 0.03 0.20 -0.35 -0.55 0.03 -0.03 -0.07 17 1 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 18 8 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.17 -0.08 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 1 -0.20 -0.09 0.03 -0.06 0.02 0.00 -0.01 0.00 0.00 23 1 0.02 -0.61 0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 24 1 0.01 -0.71 0.04 -0.01 -0.02 0.00 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1541.5835 1589.0777 2969.1388 Red. masses -- 1.0953 1.0947 1.0654 Frc consts -- 1.5336 1.6287 5.5336 IR Inten -- 7.6072 5.5429 43.3607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 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 -0.04 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 0.33 -0.22 0.34 0.05 -0.05 0.05 0.00 0.00 0.00 6 1 -0.33 -0.23 0.32 -0.05 -0.03 0.05 0.00 0.00 0.00 7 1 0.26 0.27 0.27 0.04 0.05 0.04 0.00 0.00 0.00 8 1 -0.31 0.24 0.23 -0.05 0.03 0.04 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 -0.04 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.05 15 1 0.09 -0.03 0.03 0.00 0.00 0.00 -0.06 0.38 0.85 16 1 0.03 -0.04 -0.08 0.00 0.00 -0.01 -0.27 0.09 -0.20 17 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 21 1 -0.03 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 1 -0.04 0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.03 23 1 0.02 -0.01 -0.10 -0.14 0.04 0.67 0.00 0.00 0.00 24 1 0.11 0.00 -0.02 -0.70 -0.01 0.06 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2983.3226 2988.4447 3050.7954 Red. masses -- 1.0700 1.0932 1.0866 Frc consts -- 5.6110 5.7521 5.9588 IR Inten -- 98.8347 34.6395 17.4581 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 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 0.01 0.01 0.00 0.00 -0.05 -0.02 0.03 6 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.07 -0.02 0.05 7 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.22 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 -0.06 0.01 -0.06 0.00 0.00 0.00 15 1 0.00 0.02 0.03 -0.05 0.15 0.29 0.00 -0.01 -0.02 16 1 0.08 -0.03 0.05 0.76 -0.27 0.47 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 0.31 22 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.04 -0.39 -0.81 23 1 0.18 0.01 0.07 -0.02 0.00 -0.01 0.06 0.00 0.02 24 1 -0.13 -0.06 -0.96 0.01 0.01 0.11 0.00 0.00 0.03 58 59 60 A A A Frequencies -- 3055.0528 3066.2351 3069.9448 Red. masses -- 1.0641 1.0649 1.0931 Frc consts -- 5.8514 5.8991 6.0697 IR Inten -- 16.9197 35.1062 72.7313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.02 -0.01 0.04 0.04 0.00 -0.01 -0.01 5 1 -0.35 -0.14 0.19 0.12 0.05 -0.06 -0.03 -0.01 0.02 6 1 0.61 -0.20 0.39 -0.28 0.09 -0.18 0.04 -0.01 0.03 7 1 0.24 -0.09 -0.10 0.57 -0.23 -0.24 -0.11 0.04 0.05 8 1 -0.27 -0.14 -0.17 -0.41 -0.21 -0.25 0.06 0.03 0.04 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 11 1 0.00 0.05 0.00 0.00 0.22 -0.02 0.00 0.06 -0.01 12 1 0.00 0.18 -0.02 0.00 -0.27 0.02 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.03 21 1 0.00 0.01 -0.04 0.00 -0.04 0.13 0.00 -0.13 0.40 22 1 -0.01 0.07 0.14 0.00 0.00 0.00 0.00 0.04 0.08 23 1 -0.01 0.00 0.00 -0.07 0.00 -0.02 -0.84 -0.03 -0.22 24 1 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.15 61 62 63 A A A Frequencies -- 3075.3660 3079.2411 3091.0307 Red. masses -- 1.0878 1.0879 1.0958 Frc consts -- 6.0617 6.0773 6.1688 IR Inten -- 83.8669 62.6922 25.4305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.05 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 4 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.05 0.00 0.00 5 1 0.02 0.01 -0.01 0.03 0.01 -0.02 0.40 0.17 -0.24 6 1 -0.18 0.06 -0.12 -0.17 0.06 -0.11 0.18 -0.07 0.13 7 1 0.15 -0.06 -0.07 0.05 -0.02 -0.02 -0.33 0.14 0.15 8 1 -0.07 -0.04 -0.05 0.04 0.02 0.03 -0.23 -0.13 -0.15 9 6 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 10 6 0.00 -0.02 0.05 0.00 0.01 -0.03 0.00 -0.01 0.02 11 1 0.00 -0.13 0.01 -0.01 0.30 -0.03 -0.01 0.63 -0.06 12 1 0.00 0.55 -0.04 -0.01 0.71 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 16 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.01 18 8 0.00 0.00 0.00 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 6 0.03 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.20 -0.62 0.00 -0.13 0.39 0.00 0.07 -0.20 22 1 0.01 -0.07 -0.14 -0.01 0.14 0.29 0.00 -0.03 -0.05 23 1 -0.35 -0.01 -0.09 0.23 0.01 0.06 -0.04 0.00 -0.01 24 1 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.01 64 65 66 A A A Frequencies -- 3092.9535 3111.4058 3208.4479 Red. masses -- 1.0921 1.1044 1.0897 Frc consts -- 6.1555 6.2993 6.6094 IR Inten -- 10.5691 43.1780 24.7717 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.04 -0.01 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.00 5 1 -0.41 -0.17 0.24 0.44 0.19 -0.26 0.00 0.00 0.00 6 1 -0.10 0.04 -0.07 0.28 -0.10 0.19 0.00 0.00 0.00 7 1 0.12 -0.05 -0.06 0.44 -0.19 -0.20 0.00 0.00 0.00 8 1 0.33 0.18 0.22 0.41 0.23 0.27 0.01 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.66 -0.06 0.00 0.01 0.00 0.00 0.06 0.00 12 1 0.00 -0.15 0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 -0.03 -0.03 0.02 0.00 0.00 0.00 0.73 0.55 -0.40 18 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.07 -0.21 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 0.00 -0.04 -0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.04 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 -0.03 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 153.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 922.873681564.018161713.04757 X 0.99986 -0.00916 -0.01426 Y 0.00948 0.99970 0.02256 Z 0.01405 -0.02269 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09385 0.05538 0.05056 Rotational constants (GHZ): 1.95557 1.15391 1.05353 Zero-point vibrational energy 549509.7 (Joules/Mol) 131.33598 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.11 215.36 290.17 313.40 352.90 (Kelvin) 443.00 504.15 560.39 699.25 711.75 799.59 914.04 1068.64 1123.98 1137.92 1182.49 1196.84 1223.59 1289.48 1293.34 1370.75 1418.18 1434.14 1460.29 1483.41 1509.52 1529.28 1556.22 1573.60 1602.10 1639.14 1653.78 1687.35 1709.21 1747.31 1754.69 1827.81 1841.66 1891.75 1917.18 1927.80 1943.31 1953.90 1975.65 1990.20 2008.76 2020.14 2030.53 2096.01 2155.02 2189.31 2217.99 2286.33 4271.92 4292.33 4299.70 4389.41 4395.53 4411.62 4416.96 4424.76 4430.34 4447.30 4450.06 4476.61 4616.24 Zero-point correction= 0.209297 (Hartree/Particle) Thermal correction to Energy= 0.218128 Thermal correction to Enthalpy= 0.219073 Thermal correction to Gibbs Free Energy= 0.175113 Sum of electronic and zero-point Energies= -500.945115 Sum of electronic and thermal Energies= -500.936284 Sum of electronic and thermal Enthalpies= -500.935340 Sum of electronic and thermal Free Energies= -500.979300 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 136.878 36.065 92.521 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.987 Rotational 0.889 2.981 29.293 Vibrational 135.100 30.103 20.863 Vibration 1 0.603 1.953 3.563 Vibration 2 0.618 1.903 2.676 Vibration 3 0.639 1.838 2.118 Vibration 4 0.646 1.814 1.977 Vibration 5 0.660 1.771 1.764 Vibration 6 0.698 1.659 1.374 Vibration 7 0.727 1.574 1.164 Vibration 8 0.757 1.493 1.002 Vibration 9 0.842 1.281 0.694 Vibration 10 0.850 1.262 0.672 Vibration 11 0.911 1.127 0.532 Q Log10(Q) Ln(Q) Total Bot 0.284295D-80 -80.546230 -185.464549 Total V=0 0.529173D+16 15.723597 36.204921 Vib (Bot) 0.339184D-94 -94.469565 -217.524213 Vib (Bot) 1 0.217155D+01 0.336769 0.775439 Vib (Bot) 2 0.135476D+01 0.131861 0.303622 Vib (Bot) 3 0.988035D+00 -0.005227 -0.012037 Vib (Bot) 4 0.908912D+00 -0.041478 -0.095507 Vib (Bot) 5 0.797477D+00 -0.098282 -0.226302 Vib (Bot) 6 0.614882D+00 -0.211208 -0.486324 Vib (Bot) 7 0.526404D+00 -0.278681 -0.641686 Vib (Bot) 8 0.461105D+00 -0.336200 -0.774130 Vib (Bot) 9 0.342350D+00 -0.465529 -1.071921 Vib (Bot) 10 0.333795D+00 -0.476521 -1.097230 Vib (Bot) 11 0.280825D+00 -0.551564 -1.270024 Vib (V=0) 0.631338D+02 1.800262 4.145257 Vib (V=0) 1 0.272836D+01 0.435902 1.003703 Vib (V=0) 2 0.194408D+01 0.288714 0.664789 Vib (V=0) 3 0.160735D+01 0.206109 0.474584 Vib (V=0) 4 0.153736D+01 0.186776 0.430068 Vib (V=0) 5 0.144126D+01 0.158742 0.365517 Vib (V=0) 6 0.129252D+01 0.111436 0.256590 Vib (V=0) 7 0.122602D+01 0.088497 0.203771 Vib (V=0) 8 0.118016D+01 0.071941 0.165650 Vib (V=0) 9 0.110597D+01 0.043745 0.100726 Vib (V=0) 10 0.110118D+01 0.041859 0.096383 Vib (V=0) 11 0.107347D+01 0.030788 0.070892 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.744530D+08 7.871882 18.125678 Rotational 0.562890D+06 5.750423 13.240839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005827 -0.000005732 0.000006188 2 6 -0.000005641 -0.000004984 0.000002328 3 6 -0.000015844 0.000013180 -0.000006630 4 6 -0.000007651 0.000001807 0.000022185 5 1 0.000001181 -0.000003142 -0.000005640 6 1 -0.000006770 0.000002615 0.000001610 7 1 0.000003570 -0.000003792 -0.000001054 8 1 0.000000589 -0.000002213 -0.000007853 9 6 0.000023367 0.000050184 0.000004880 10 6 0.000014910 -0.000047639 -0.000002269 11 1 -0.000000337 -0.000007163 0.000003589 12 1 0.000001412 0.000006039 -0.000003925 13 6 0.000006482 0.000003081 0.000005874 14 6 0.000011194 -0.000004597 -0.000011749 15 1 0.000004119 0.000000406 0.000003947 16 1 -0.000004790 -0.000003367 0.000003452 17 1 0.000008179 0.000004929 -0.000007323 18 8 -0.000046323 0.000008780 -0.000004983 19 8 -0.000020920 0.000017779 0.000003337 20 6 0.000035811 -0.000028253 -0.000027491 21 1 0.000001923 0.000000082 0.000002806 22 1 0.000002752 -0.000000863 0.000004964 23 1 -0.000004738 -0.000001252 0.000012063 24 1 -0.000008301 0.000004115 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050184 RMS 0.000013861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028421 RMS 0.000005227 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 --- 0.00097 0.00234 0.00310 0.00342 0.00649 Eigenvalues --- 0.01919 0.02263 0.02663 0.02719 0.03260 Eigenvalues --- 0.03829 0.03959 0.04083 0.04225 0.04341 Eigenvalues --- 0.04421 0.04527 0.04828 0.05548 0.06124 Eigenvalues --- 0.06482 0.06832 0.06937 0.07451 0.07730 Eigenvalues --- 0.08015 0.08314 0.08589 0.08639 0.08691 Eigenvalues --- 0.09489 0.09907 0.10178 0.10618 0.11123 Eigenvalues --- 0.11237 0.12477 0.17217 0.17725 0.20145 Eigenvalues --- 0.20534 0.21635 0.22935 0.23715 0.24289 Eigenvalues --- 0.26008 0.26354 0.26740 0.28111 0.29779 Eigenvalues --- 0.30029 0.31011 0.31617 0.32122 0.32732 Eigenvalues --- 0.33078 0.33173 0.33478 0.33547 0.33741 Eigenvalues --- 0.33828 0.34040 0.34307 0.35062 0.36349 Eigenvalues --- 0.39293 Angle between quadratic step and forces= 75.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042759 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91654 0.00000 0.00000 -0.00001 -0.00001 2.91653 R2 2.94437 0.00000 0.00000 0.00001 0.00001 2.94438 R3 2.06884 0.00000 0.00000 -0.00001 -0.00001 2.06883 R4 2.07195 0.00000 0.00000 -0.00002 -0.00002 2.07193 R5 2.91154 0.00000 0.00000 0.00002 0.00002 2.91155 R6 2.07072 -0.00001 0.00000 -0.00002 -0.00002 2.07070 R7 2.92068 0.00001 0.00000 0.00005 0.00005 2.92073 R8 2.93449 0.00001 0.00000 0.00004 0.00004 2.93453 R9 2.93213 0.00000 0.00000 0.00000 0.00000 2.93213 R10 2.06829 -0.00001 0.00000 -0.00003 -0.00003 2.06826 R11 2.83546 0.00001 0.00000 0.00006 0.00006 2.83552 R12 2.07015 -0.00001 0.00000 -0.00002 -0.00002 2.07013 R13 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 R14 2.94136 -0.00003 0.00000 -0.00017 -0.00017 2.94119 R15 2.70024 0.00003 0.00000 0.00013 0.00013 2.70037 R16 2.07254 0.00000 0.00000 -0.00003 -0.00003 2.07251 R17 2.70151 0.00002 0.00000 0.00011 0.00011 2.70163 R18 2.06922 0.00000 0.00000 -0.00001 -0.00001 2.06920 R19 2.83632 0.00000 0.00000 0.00004 0.00004 2.83635 R20 2.05085 0.00001 0.00000 0.00003 0.00003 2.05088 R21 2.08702 0.00000 0.00000 -0.00003 -0.00003 2.08700 R22 2.08462 0.00000 0.00000 0.00001 0.00001 2.08463 R23 2.66814 -0.00003 0.00000 -0.00012 -0.00012 2.66802 R24 2.66906 0.00000 0.00000 0.00003 0.00003 2.66909 R25 2.07257 0.00000 0.00000 -0.00001 -0.00001 2.07256 R26 2.08366 0.00000 0.00000 0.00002 0.00002 2.08368 A1 1.92442 0.00000 0.00000 -0.00003 -0.00003 1.92439 A2 1.90838 0.00000 0.00000 -0.00003 -0.00003 1.90835 A3 1.90028 0.00000 0.00000 0.00006 0.00006 1.90034 A4 1.93910 0.00000 0.00000 0.00004 0.00004 1.93914 A5 1.93218 0.00000 0.00000 -0.00001 -0.00001 1.93217 A6 1.85795 0.00000 0.00000 -0.00003 -0.00003 1.85792 A7 1.92427 0.00000 0.00000 0.00009 0.00009 1.92437 A8 1.92373 0.00000 0.00000 0.00003 0.00003 1.92376 A9 1.90490 0.00000 0.00000 -0.00003 -0.00003 1.90487 A10 1.90687 0.00000 0.00000 -0.00001 -0.00001 1.90686 A11 1.87056 0.00000 0.00000 -0.00006 -0.00006 1.87050 A12 1.93288 0.00000 0.00000 -0.00003 -0.00003 1.93286 A13 1.89806 0.00000 0.00000 0.00009 0.00009 1.89814 A14 1.92871 0.00000 0.00000 -0.00002 -0.00002 1.92869 A15 1.90009 0.00000 0.00000 -0.00004 -0.00004 1.90005 A16 1.91386 0.00000 0.00000 0.00002 0.00002 1.91387 A17 1.86200 0.00000 0.00000 -0.00004 -0.00004 1.86196 A18 1.95910 0.00000 0.00000 0.00000 0.00000 1.95911 A19 1.91182 0.00000 0.00000 0.00001 0.00001 1.91183 A20 1.94338 0.00000 0.00000 0.00002 0.00002 1.94340 A21 1.93655 0.00000 0.00000 -0.00002 -0.00002 1.93654 A22 1.90212 0.00000 0.00000 0.00006 0.00006 1.90218 A23 1.90372 0.00000 0.00000 -0.00013 -0.00013 1.90360 A24 1.86519 0.00000 0.00000 0.00006 0.00006 1.86525 A25 1.92600 0.00000 0.00000 0.00005 0.00005 1.92605 A26 1.98302 0.00000 0.00000 0.00024 0.00024 1.98327 A27 1.91026 0.00000 0.00000 -0.00012 -0.00012 1.91014 A28 1.82993 0.00000 0.00000 -0.00005 -0.00005 1.82988 A29 1.94674 0.00000 0.00000 0.00006 0.00006 1.94680 A30 1.86670 0.00000 0.00000 -0.00017 -0.00017 1.86652 A31 1.91226 0.00000 0.00000 -0.00001 -0.00001 1.91226 A32 1.98717 0.00000 0.00000 0.00005 0.00005 1.98722 A33 1.90985 0.00000 0.00000 -0.00001 -0.00001 1.90984 A34 1.83092 0.00000 0.00000 0.00002 0.00002 1.83094 A35 1.95241 0.00000 0.00000 0.00002 0.00002 1.95243 A36 1.87082 0.00000 0.00000 -0.00007 -0.00007 1.87075 A37 2.00738 0.00000 0.00000 -0.00002 -0.00002 2.00736 A38 2.14497 0.00000 0.00000 0.00006 0.00006 2.14503 A39 2.13037 0.00000 0.00000 0.00000 0.00000 2.13037 A40 1.88287 0.00000 0.00000 -0.00002 -0.00002 1.88285 A41 1.92952 0.00000 0.00000 0.00006 0.00006 1.92958 A42 1.91787 0.00000 0.00000 -0.00011 -0.00011 1.91777 A43 1.94794 0.00000 0.00000 0.00002 0.00002 1.94795 A44 1.95046 0.00001 0.00000 0.00005 0.00005 1.95051 A45 1.83559 0.00000 0.00000 0.00000 0.00000 1.83559 A46 1.90217 0.00000 0.00000 -0.00022 -0.00022 1.90195 A47 1.90457 -0.00001 0.00000 -0.00021 -0.00021 1.90436 A48 1.89192 0.00001 0.00000 -0.00006 -0.00006 1.89186 A49 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A50 1.92908 0.00001 0.00000 0.00016 0.00016 1.92924 A51 1.90343 0.00000 0.00000 0.00004 0.00004 1.90347 A52 1.92686 0.00000 0.00000 -0.00002 -0.00002 1.92684 A53 1.91057 -0.00001 0.00000 -0.00013 -0.00013 1.91044 D1 -1.00575 0.00000 0.00000 -0.00007 -0.00007 -1.00582 D2 -3.11234 0.00000 0.00000 -0.00014 -0.00014 -3.11247 D3 1.04445 0.00000 0.00000 -0.00010 -0.00010 1.04435 D4 1.13112 0.00000 0.00000 -0.00006 -0.00006 1.13106 D5 -0.97547 0.00000 0.00000 -0.00012 -0.00012 -0.97559 D6 -3.10187 0.00000 0.00000 -0.00009 -0.00009 -3.10196 D7 -3.12872 0.00000 0.00000 -0.00008 -0.00008 -3.12880 D8 1.04788 0.00000 0.00000 -0.00014 -0.00014 1.04774 D9 -1.07852 0.00000 0.00000 -0.00011 -0.00011 -1.07863 D10 -0.02827 0.00000 0.00000 0.00028 0.00028 -0.02799 D11 2.07691 0.00000 0.00000 0.00037 0.00037 2.07727 D12 -2.13108 0.00000 0.00000 0.00044 0.00044 -2.13064 D13 -2.14696 0.00000 0.00000 0.00031 0.00031 -2.14665 D14 -0.04179 0.00000 0.00000 0.00040 0.00040 -0.04139 D15 2.03342 0.00001 0.00000 0.00047 0.00047 2.03389 D16 2.07566 0.00000 0.00000 0.00033 0.00033 2.07599 D17 -2.10235 0.00000 0.00000 0.00042 0.00042 -2.10192 D18 -0.02714 0.00000 0.00000 0.00049 0.00049 -0.02665 D19 1.00682 0.00000 0.00000 -0.00023 -0.00023 1.00659 D20 -1.04253 0.00000 0.00000 -0.00035 -0.00035 -1.04289 D21 -3.12765 0.00000 0.00000 -0.00021 -0.00021 -3.12785 D22 3.12348 0.00000 0.00000 -0.00014 -0.00014 3.12334 D23 1.07413 0.00000 0.00000 -0.00026 -0.00026 1.07386 D24 -1.01099 0.00000 0.00000 -0.00012 -0.00012 -1.01111 D25 -1.06451 0.00000 0.00000 -0.00021 -0.00021 -1.06472 D26 -3.11385 -0.00001 0.00000 -0.00034 -0.00034 -3.11419 D27 1.08422 0.00000 0.00000 -0.00019 -0.00019 1.08402 D28 -1.03421 0.00000 0.00000 -0.00024 -0.00024 -1.03445 D29 3.11458 0.00000 0.00000 -0.00028 -0.00028 3.11430 D30 1.09613 0.00000 0.00000 -0.00025 -0.00025 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File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:32:12 2017.