Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5036. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New f older\Exo_Product_OPT.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92879 0.13932 0. C 0.5881 0.13932 0. C 1.16582 1.54197 0. C 0.25293 2.52261 0.70521 H 2.16972 1.5352 0.49859 H 0.95274 -0.41952 0.90147 H 0.74462 3.52863 0.75405 H -1.30462 -0.78911 -0.5033 O 1.1074 -0.61592 -1.23755 O 1.68269 1.35702 -1.38429 C 2.34001 -0.06131 -1.23878 H 2.97083 -0.02655 -0.37521 H 2.83023 -0.6084 -2.01678 C -1.0858 2.64353 0.00165 H -1.05478 3.40405 -0.75039 H -1.80106 2.91178 0.75088 C -1.48999 1.35937 -0.6981 H -1.12338 1.37332 -1.70324 H -2.55822 1.29882 -0.70888 C -0.25715 1.66985 2.01638 H 0.00722 1.9097 3.02509 C -1.15279 0.49204 1.58953 H -1.8617 0.02315 2.23952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 estimate D2E/DX2 ! ! R2 R(1,8) 1.121 estimate D2E/DX2 ! ! R3 R(1,17) 1.5135 estimate D2E/DX2 ! ! R4 R(1,22) 1.6435 estimate D2E/DX2 ! ! R5 R(2,3) 1.517 estimate D2E/DX2 ! ! R6 R(2,6) 1.1216 estimate D2E/DX2 ! ! R7 R(2,9) 1.54 estimate D2E/DX2 ! ! R8 R(3,4) 1.514 estimate D2E/DX2 ! ! R9 R(3,5) 1.1209 estimate D2E/DX2 ! ! R10 R(3,10) 1.4892 estimate D2E/DX2 ! ! R11 R(4,7) 1.1208 estimate D2E/DX2 ! ! R12 R(4,14) 1.5172 estimate D2E/DX2 ! ! R13 R(4,20) 1.6452 estimate D2E/DX2 ! ! R14 R(9,11) 1.3516 estimate D2E/DX2 ! ! R15 R(10,11) 1.57 estimate D2E/DX2 ! ! R16 R(11,12) 1.07 estimate D2E/DX2 ! ! R17 R(11,13) 1.07 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.07 estimate D2E/DX2 ! ! R20 R(14,17) 1.5173 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.07 estimate D2E/DX2 ! ! R23 R(20,21) 1.07 estimate D2E/DX2 ! ! R24 R(20,22) 1.54 estimate D2E/DX2 ! ! R25 R(22,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.5893 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.764 estimate D2E/DX2 ! ! A3 A(2,1,22) 97.8331 estimate D2E/DX2 ! ! A4 A(8,1,17) 109.6479 estimate D2E/DX2 ! ! A5 A(8,1,22) 124.4924 estimate D2E/DX2 ! ! A6 A(17,1,22) 102.8589 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3857 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.9728 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.7071 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.6878 estimate D2E/DX2 ! ! A11 A(3,2,9) 108.9678 estimate D2E/DX2 ! ! A12 A(6,2,9) 106.9726 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.6698 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.603 estimate D2E/DX2 ! ! A15 A(2,3,10) 90.9941 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.678 estimate D2E/DX2 ! ! A17 A(4,3,10) 136.2772 estimate D2E/DX2 ! ! A18 A(5,3,10) 95.8468 estimate D2E/DX2 ! ! A19 A(3,4,7) 109.7033 estimate D2E/DX2 ! ! A20 A(3,4,14) 111.5712 estimate D2E/DX2 ! ! A21 A(3,4,20) 102.8522 estimate D2E/DX2 ! ! A22 A(7,4,14) 109.6182 estimate D2E/DX2 ! ! A23 A(7,4,20) 124.5096 estimate D2E/DX2 ! ! A24 A(14,4,20) 97.8929 estimate D2E/DX2 ! ! A25 A(2,9,11) 96.1433 estimate D2E/DX2 ! ! A26 A(3,10,11) 99.867 estimate D2E/DX2 ! ! A27 A(9,11,10) 89.3682 estimate D2E/DX2 ! ! A28 A(9,11,12) 123.3825 estimate D2E/DX2 ! ! A29 A(9,11,13) 102.0442 estimate D2E/DX2 ! ! A30 A(10,11,12) 106.9945 estimate D2E/DX2 ! ! A31 A(10,11,13) 125.8972 estimate D2E/DX2 ! ! A32 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A33 A(4,14,15) 110.916 estimate D2E/DX2 ! ! A34 A(4,14,16) 106.5654 estimate D2E/DX2 ! ! A35 A(4,14,17) 112.4246 estimate D2E/DX2 ! ! A36 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A37 A(15,14,17) 106.568 estimate D2E/DX2 ! ! A38 A(16,14,17) 110.9184 estimate D2E/DX2 ! ! A39 A(1,17,14) 111.7624 estimate D2E/DX2 ! ! A40 A(1,17,18) 108.4661 estimate D2E/DX2 ! ! A41 A(1,17,19) 109.2204 estimate D2E/DX2 ! ! A42 A(14,17,18) 109.3248 estimate D2E/DX2 ! ! A43 A(14,17,19) 108.5719 estimate D2E/DX2 ! ! A44 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A45 A(4,20,21) 123.9548 estimate D2E/DX2 ! ! A46 A(4,20,22) 110.8456 estimate D2E/DX2 ! ! A47 A(21,20,22) 125.1993 estimate D2E/DX2 ! ! A48 A(1,22,20) 110.6673 estimate D2E/DX2 ! ! A49 A(1,22,23) 125.7153 estimate D2E/DX2 ! ! A50 A(20,22,23) 123.511 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 151.5381 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -86.6665 estimate D2E/DX2 ! ! D3 D(8,1,2,9) 30.1435 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 29.7777 estimate D2E/DX2 ! ! D5 D(17,1,2,6) 151.5731 estimate D2E/DX2 ! ! D6 D(17,1,2,9) -91.6168 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -77.4886 estimate D2E/DX2 ! ! D8 D(22,1,2,6) 44.3068 estimate D2E/DX2 ! ! D9 D(22,1,2,9) 161.1168 estimate D2E/DX2 ! ! D10 D(2,1,17,14) -62.0803 estimate D2E/DX2 ! ! D11 D(2,1,17,18) 58.5151 estimate D2E/DX2 ! ! D12 D(2,1,17,19) 177.7634 estimate D2E/DX2 ! ! D13 D(8,1,17,14) 176.193 estimate D2E/DX2 ! ! D14 D(8,1,17,18) -63.2116 estimate D2E/DX2 ! ! D15 D(8,1,17,19) 56.0368 estimate D2E/DX2 ! ! D16 D(22,1,17,14) 41.9043 estimate D2E/DX2 ! ! D17 D(22,1,17,18) 162.4997 estimate D2E/DX2 ! ! D18 D(22,1,17,19) -78.252 estimate D2E/DX2 ! ! D19 D(2,1,22,20) 47.2084 estimate D2E/DX2 ! ! D20 D(2,1,22,23) -136.4502 estimate D2E/DX2 ! ! D21 D(8,1,22,20) 167.5492 estimate D2E/DX2 ! ! D22 D(8,1,22,23) -16.1094 estimate D2E/DX2 ! ! D23 D(17,1,22,20) -67.3304 estimate D2E/DX2 ! ! D24 D(17,1,22,23) 109.011 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 30.0795 estimate D2E/DX2 ! ! D26 D(1,2,3,5) 151.8248 estimate D2E/DX2 ! ! D27 D(1,2,3,10) -111.61 estimate D2E/DX2 ! ! D28 D(6,2,3,4) -91.308 estimate D2E/DX2 ! ! D29 D(6,2,3,5) 30.4373 estimate D2E/DX2 ! ! D30 D(6,2,3,10) 127.0025 estimate D2E/DX2 ! ! D31 D(9,2,3,4) 151.8957 estimate D2E/DX2 ! ! D32 D(9,2,3,5) -86.359 estimate D2E/DX2 ! ! D33 D(9,2,3,10) 10.2062 estimate D2E/DX2 ! ! D34 D(1,2,9,11) 159.3439 estimate D2E/DX2 ! ! D35 D(3,2,9,11) 35.9172 estimate D2E/DX2 ! ! D36 D(6,2,9,11) -82.596 estimate D2E/DX2 ! ! D37 D(2,3,4,7) 175.7557 estimate D2E/DX2 ! ! D38 D(2,3,4,14) -62.5713 estimate D2E/DX2 ! ! D39 D(2,3,4,20) 41.4131 estimate D2E/DX2 ! ! D40 D(5,3,4,7) 54.0537 estimate D2E/DX2 ! ! D41 D(5,3,4,14) 175.7267 estimate D2E/DX2 ! ! D42 D(5,3,4,20) -80.2889 estimate D2E/DX2 ! ! D43 D(10,3,4,7) -67.9826 estimate D2E/DX2 ! ! D44 D(10,3,4,14) 53.6904 estimate D2E/DX2 ! ! D45 D(10,3,4,20) 157.6748 estimate D2E/DX2 ! ! D46 D(2,3,10,11) -46.438 estimate D2E/DX2 ! ! D47 D(4,3,10,11) -169.9749 estimate D2E/DX2 ! ! D48 D(5,3,10,11) 63.383 estimate D2E/DX2 ! ! D49 D(3,4,14,15) -88.9616 estimate D2E/DX2 ! ! D50 D(3,4,14,16) 151.9615 estimate D2E/DX2 ! ! D51 D(3,4,14,17) 30.2447 estimate D2E/DX2 ! ! D52 D(7,4,14,15) 32.7606 estimate D2E/DX2 ! ! D53 D(7,4,14,16) -86.3162 estimate D2E/DX2 ! ! D54 D(7,4,14,17) 151.9669 estimate D2E/DX2 ! ! D55 D(20,4,14,15) 163.8037 estimate D2E/DX2 ! ! D56 D(20,4,14,16) 44.7269 estimate D2E/DX2 ! ! D57 D(20,4,14,17) -76.99 estimate D2E/DX2 ! ! D58 D(3,4,20,21) 112.6224 estimate D2E/DX2 ! ! D59 D(3,4,20,22) -67.2083 estimate D2E/DX2 ! ! D60 D(7,4,20,21) -12.5839 estimate D2E/DX2 ! ! D61 D(7,4,20,22) 167.5854 estimate D2E/DX2 ! ! D62 D(14,4,20,21) -133.0257 estimate D2E/DX2 ! ! D63 D(14,4,20,22) 47.1437 estimate D2E/DX2 ! ! D64 D(2,9,11,10) -59.2339 estimate D2E/DX2 ! ! D65 D(2,9,11,12) 50.8126 estimate D2E/DX2 ! ! D66 D(2,9,11,13) 174.0955 estimate D2E/DX2 ! ! D67 D(3,10,11,9) 74.4245 estimate D2E/DX2 ! ! D68 D(3,10,11,12) -50.4664 estimate D2E/DX2 ! ! D69 D(3,10,11,13) 178.8797 estimate D2E/DX2 ! ! D70 D(4,14,17,1) 29.5616 estimate D2E/DX2 ! ! D71 D(4,14,17,18) -90.5318 estimate D2E/DX2 ! ! D72 D(4,14,17,19) 150.097 estimate D2E/DX2 ! ! D73 D(15,14,17,1) 151.2771 estimate D2E/DX2 ! ! D74 D(15,14,17,18) 31.1838 estimate D2E/DX2 ! ! D75 D(15,14,17,19) -88.1875 estimate D2E/DX2 ! ! D76 D(16,14,17,1) -89.6432 estimate D2E/DX2 ! ! D77 D(16,14,17,18) 150.2635 estimate D2E/DX2 ! ! D78 D(16,14,17,19) 30.8922 estimate D2E/DX2 ! ! D79 D(4,20,22,1) 18.8693 estimate D2E/DX2 ! ! D80 D(4,20,22,23) -157.5681 estimate D2E/DX2 ! ! D81 D(21,20,22,1) -160.9588 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 22.6038 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928793 0.139319 0.000000 2 6 0 0.588097 0.139319 0.000000 3 6 0 1.165819 1.541969 0.000000 4 6 0 0.252932 2.522606 0.705212 5 1 0 2.169720 1.535201 0.498586 6 1 0 0.952740 -0.419516 0.901472 7 1 0 0.744616 3.528627 0.754048 8 1 0 -1.304622 -0.789113 -0.503298 9 8 0 1.107404 -0.615924 -1.237550 10 8 0 1.682694 1.357022 -1.384286 11 6 0 2.340008 -0.061310 -1.238781 12 1 0 2.970826 -0.026551 -0.375207 13 1 0 2.830228 -0.608399 -2.016777 14 6 0 -1.085801 2.643535 0.001646 15 1 0 -1.054781 3.404051 -0.750386 16 1 0 -1.801058 2.911777 0.750881 17 6 0 -1.489990 1.359367 -0.698099 18 1 0 -1.123378 1.373316 -1.703236 19 1 0 -2.558221 1.298816 -0.708881 20 6 0 -0.257148 1.669851 2.016381 21 1 0 0.007218 1.909696 3.025085 22 6 0 -1.152787 0.492042 1.589535 23 1 0 -1.861699 0.023153 2.239525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516890 0.000000 3 C 2.520878 1.516967 0.000000 4 C 2.752064 2.507931 1.514046 0.000000 5 H 3.434801 2.167627 1.120915 2.166042 0.000000 6 H 2.159888 1.121567 2.169211 3.030566 2.337579 7 H 3.854386 3.475701 2.166290 1.120811 2.463723 8 H 1.120956 2.167413 3.433705 3.854083 4.298518 9 O 2.499603 1.540000 2.488261 3.788775 2.961422 10 O 3.196703 2.144106 1.489165 2.787258 1.952985 11 C 3.501412 2.154999 2.341751 3.848586 2.365648 12 H 3.921137 2.417786 2.420554 3.879749 1.960702 13 H 4.330901 3.107028 3.385517 4.884145 3.370214 14 C 2.509134 3.012148 2.506640 1.517180 3.474733 15 H 3.352228 3.731033 2.993576 2.146119 3.930641 16 H 3.001865 3.736096 3.352993 2.091033 4.210190 17 C 1.513539 2.508845 2.752091 2.521940 3.854407 18 H 2.112257 2.711625 2.858301 3.002619 3.964685 19 H 2.121787 3.427282 3.798698 3.376374 4.885415 20 C 2.619051 2.668850 2.471231 1.645156 2.865576 21 H 3.627877 3.552858 3.260172 2.412021 3.346620 22 C 1.643535 2.383634 3.000817 2.623216 3.649302 23 H 2.428843 3.321215 4.060559 3.615667 4.644297 6 7 8 9 10 6 H 0.000000 7 H 3.956372 0.000000 8 H 2.684337 4.941981 0.000000 9 O 2.153581 4.612524 2.527249 0.000000 10 O 2.985567 3.188782 3.782339 2.060342 0.000000 11 C 2.575559 4.405030 3.788661 1.351633 1.570000 12 H 2.420124 4.344021 4.344808 2.136197 2.142849 13 H 3.475171 5.398355 4.406842 1.890866 2.362152 14 C 3.787825 2.167931 3.476481 4.119445 3.352683 15 H 4.623683 2.348760 4.207862 4.590487 3.476481 16 H 4.324766 2.619346 3.939036 4.985748 4.371811 17 C 3.419062 3.436260 2.165242 3.307451 3.246040 18 H 3.782727 3.764706 2.479678 3.024951 2.824187 19 H 4.227617 4.245109 2.444018 4.169235 4.294754 20 C 2.659381 2.460094 3.673212 4.204145 3.927517 21 H 3.290741 2.884841 4.631844 5.075354 4.749234 22 C 2.395332 3.676823 2.458528 3.785295 4.199018 23 H 3.147604 4.613878 2.914308 4.616713 5.241558 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 4.537731 4.871098 5.475800 0.000000 15 H 4.875638 5.302386 5.726849 1.070000 0.000000 16 H 5.472333 5.716006 6.442079 1.070000 1.747303 17 C 4.120624 4.682297 4.926997 1.517267 2.091142 18 H 3.777421 4.526124 4.433566 2.126380 2.244218 19 H 5.111103 5.695462 5.863739 2.116870 2.587290 20 C 4.509791 4.360882 5.566748 2.386185 3.361349 21 H 5.244743 4.908565 6.303219 3.297635 4.197038 22 C 4.528265 4.597100 5.484602 2.674846 3.736928 23 H 5.455280 5.494778 6.366250 3.532212 4.584884 16 17 18 19 20 16 H 0.000000 17 C 2.146225 0.000000 18 H 2.974694 1.070000 0.000000 19 H 2.303441 1.070000 1.747303 0.000000 20 C 2.351070 2.997449 3.830645 3.586035 0.000000 21 H 3.073441 4.050505 4.891112 4.571340 1.070000 22 C 2.641725 2.469661 3.408790 2.812266 1.540000 23 H 3.250213 3.248580 4.232426 3.287181 2.309976 21 22 23 21 H 0.000000 22 C 2.327264 0.000000 23 H 2.769295 1.070000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515576 1.334146 0.239872 2 6 0 0.592661 0.570305 -0.459637 3 6 0 0.431478 -0.932237 -0.327067 4 6 0 -1.025186 -1.330959 -0.219877 5 1 0 0.897715 -1.439920 -1.210996 6 1 0 0.603229 0.854938 -1.544434 7 1 0 -1.110746 -2.448347 -0.201498 8 1 0 -0.131508 2.333472 0.572111 9 8 0 1.956353 0.981068 0.126212 10 8 0 1.635715 -1.010523 0.545456 11 6 0 2.626932 -0.118682 -0.283404 12 1 0 2.605657 -0.480229 -1.290246 13 1 0 3.633931 0.119541 -0.011185 14 6 0 -1.672510 -0.749991 1.023218 15 1 0 -1.558807 -1.410477 1.857321 16 1 0 -2.712391 -0.633561 0.799630 17 6 0 -1.054843 0.574060 1.432458 18 1 0 -0.248434 0.393542 2.112177 19 1 0 -1.804272 1.164453 1.916907 20 6 0 -1.753352 -0.358540 -1.329252 21 1 0 -2.206237 -0.715044 -2.230751 22 6 0 -1.686762 1.116726 -0.892497 23 1 0 -2.361735 1.868297 -1.245274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0856223 1.0596092 0.9868295 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0485469267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.739320893430E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17678 -1.11912 -1.02064 -0.96687 -0.95313 Alpha occ. eigenvalues -- -0.89221 -0.86675 -0.79183 -0.76916 -0.73045 Alpha occ. eigenvalues -- -0.67265 -0.63282 -0.62384 -0.61429 -0.59987 Alpha occ. eigenvalues -- -0.57434 -0.53854 -0.51284 -0.50880 -0.50135 Alpha occ. eigenvalues -- -0.47657 -0.47362 -0.46645 -0.44946 -0.42261 Alpha occ. eigenvalues -- -0.41045 -0.39777 -0.38380 -0.35504 -0.34113 Alpha virt. eigenvalues -- 0.00216 0.04502 0.06853 0.10354 0.11353 Alpha virt. eigenvalues -- 0.12049 0.12525 0.13535 0.14313 0.14711 Alpha virt. eigenvalues -- 0.14767 0.15466 0.15852 0.17802 0.18434 Alpha virt. eigenvalues -- 0.18789 0.19370 0.19783 0.20288 0.21375 Alpha virt. eigenvalues -- 0.21498 0.21782 0.22318 0.23113 0.24393 Alpha virt. eigenvalues -- 0.25097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096919 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.927065 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.087876 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878936 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849983 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841761 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.404220 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.512367 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.798522 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902192 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859904 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.273082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861965 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859105 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.270693 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839146 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.866264 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.191063 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853961 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.142840 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.855922 Mulliken charges: 1 1 C -0.096919 2 C 0.062993 3 C 0.072935 4 C -0.087876 5 H 0.110793 6 H 0.121064 7 H 0.150017 8 H 0.158239 9 O -0.404220 10 O -0.512367 11 C 0.201478 12 H 0.097808 13 H 0.140096 14 C -0.273082 15 H 0.138035 16 H 0.140895 17 C -0.270693 18 H 0.160854 19 H 0.133736 20 C -0.191063 21 H 0.146039 22 C -0.142840 23 H 0.144078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061321 2 C 0.184057 3 C 0.183728 4 C 0.062141 9 O -0.404220 10 O -0.512367 11 C 0.439382 14 C 0.005848 17 C 0.023897 20 C -0.045024 22 C 0.001238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4013 Y= 0.1633 Z= -2.7299 Tot= 3.0728 N-N= 3.850485469267D+02 E-N=-6.940584444497D+02 KE=-3.740442034514D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007481323 0.008523820 0.061010491 2 6 -0.031618217 -0.054602225 0.013512325 3 6 0.049968264 -0.028800013 -0.011207257 4 6 -0.010764338 -0.030589436 0.020762170 5 1 -0.001004993 0.008994545 0.015356395 6 1 0.002932037 -0.008200643 -0.008207871 7 1 -0.004344789 -0.010900703 0.016821043 8 1 -0.003324710 0.003422005 0.018806031 9 8 -0.054089455 -0.030532233 0.066609081 10 8 0.040450132 0.042975485 -0.015021314 11 6 0.006056389 0.036322798 -0.030984844 12 1 0.006044663 -0.001589984 0.014097794 13 1 0.012863149 0.017802615 -0.025826110 14 6 0.003872120 0.010657014 -0.010724617 15 1 0.000016010 0.019829485 -0.011652440 16 1 -0.020272161 0.010800349 0.009353191 17 6 -0.004075382 -0.004942825 0.002859675 18 1 0.005286488 0.000080136 -0.023506736 19 1 -0.021101450 -0.002081859 -0.004999210 20 6 -0.062736896 -0.083697499 -0.076618480 21 1 -0.006590440 0.002326869 -0.009562447 22 6 0.090331069 0.095848885 -0.004617883 23 1 0.009583832 -0.001646589 -0.006258985 ------------------------------------------------------------------- Cartesian Forces: Max 0.095848885 RMS 0.031128410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119723473 RMS 0.017653675 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00237 0.00658 0.00794 0.01261 Eigenvalues --- 0.02001 0.02536 0.02823 0.03165 0.03447 Eigenvalues --- 0.04184 0.04200 0.04330 0.04594 0.04653 Eigenvalues --- 0.05027 0.05189 0.05545 0.06284 0.06752 Eigenvalues --- 0.07178 0.07834 0.08183 0.08242 0.08277 Eigenvalues --- 0.08568 0.09302 0.09564 0.09824 0.10936 Eigenvalues --- 0.11192 0.11608 0.12251 0.15900 0.16000 Eigenvalues --- 0.16652 0.17990 0.19544 0.20410 0.20930 Eigenvalues --- 0.22367 0.24602 0.25897 0.26045 0.26869 Eigenvalues --- 0.28335 0.29037 0.30446 0.30625 0.31405 Eigenvalues --- 0.31467 0.31471 0.31482 0.31879 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.49298 RFO step: Lambda=-1.43649105D-01 EMin= 2.32634391D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.04372024 RMS(Int)= 0.00122054 Iteration 2 RMS(Cart)= 0.00150547 RMS(Int)= 0.00063856 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00063856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 0.00119 0.00000 0.00830 0.00801 2.87452 R2 2.11830 -0.01016 0.00000 -0.01263 -0.01263 2.10567 R3 2.86017 0.02798 0.00000 0.03575 0.03575 2.89592 R4 3.10583 -0.05116 0.00000 -0.08731 -0.08737 3.01846 R5 2.86665 0.01933 0.00000 0.03162 0.03074 2.89739 R6 2.11945 -0.00156 0.00000 -0.00194 -0.00194 2.11752 R7 2.91018 -0.02449 0.00000 -0.03322 -0.03358 2.87659 R8 2.86113 0.00461 0.00000 0.00563 0.00548 2.86661 R9 2.11822 0.00588 0.00000 0.00730 0.00730 2.12553 R10 2.81411 0.00372 0.00000 0.00647 0.00712 2.82123 R11 2.11803 -0.01096 0.00000 -0.01362 -0.01362 2.10441 R12 2.86705 0.02148 0.00000 0.03018 0.03018 2.89723 R13 3.10889 -0.04098 0.00000 -0.07352 -0.07288 3.03602 R14 2.55422 0.07187 0.00000 0.06454 0.06534 2.61956 R15 2.96687 -0.00567 0.00000 -0.01555 -0.01642 2.95045 R16 2.02201 0.01489 0.00000 0.01644 0.01644 2.03845 R17 2.02201 0.01557 0.00000 0.01719 0.01719 2.03920 R18 2.02201 0.02228 0.00000 0.02461 0.02461 2.04661 R19 2.02201 0.02281 0.00000 0.02519 0.02519 2.04719 R20 2.86722 0.01070 0.00000 0.01891 0.01888 2.88609 R21 2.02201 0.02389 0.00000 0.02639 0.02639 2.04839 R22 2.02201 0.02123 0.00000 0.02345 0.02345 2.04546 R23 2.02201 -0.01012 0.00000 -0.01118 -0.01118 2.01083 R24 2.91018 -0.11972 0.00000 -0.17348 -0.17281 2.73737 R25 2.02201 -0.00943 0.00000 -0.01041 -0.01041 2.01159 A1 1.91269 -0.00054 0.00000 -0.00098 -0.00111 1.91159 A2 1.95065 0.01119 0.00000 0.01218 0.01260 1.96325 A3 1.70751 -0.01127 0.00000 -0.01166 -0.01195 1.69556 A4 1.91372 -0.00684 0.00000 -0.00783 -0.00787 1.90584 A5 2.17280 0.00515 0.00000 -0.00198 -0.00160 2.17120 A6 1.79523 0.00422 0.00000 0.01285 0.01252 1.80775 A7 1.96150 0.00424 0.00000 -0.00112 -0.00175 1.95975 A8 1.90193 0.00400 0.00000 0.01285 0.01281 1.91474 A9 1.91475 0.00535 0.00000 0.01247 0.01347 1.92822 A10 1.91441 -0.00811 0.00000 -0.00931 -0.00894 1.90547 A11 1.90185 -0.01240 0.00000 -0.02584 -0.02642 1.87543 A12 1.86702 0.00710 0.00000 0.01164 0.01102 1.87805 A13 1.94901 -0.02568 0.00000 -0.03386 -0.03350 1.91551 A14 1.91293 0.00127 0.00000 0.00085 -0.00018 1.91275 A15 1.58815 0.04070 0.00000 0.07253 0.07258 1.66072 A16 1.91424 0.00897 0.00000 0.00767 0.00756 1.92180 A17 2.37849 -0.02173 0.00000 -0.05464 -0.05457 2.32392 A18 1.67284 0.00266 0.00000 0.02021 0.02015 1.69300 A19 1.91468 -0.00719 0.00000 -0.00633 -0.00644 1.90825 A20 1.94728 0.02249 0.00000 0.02826 0.02832 1.97560 A21 1.79511 -0.00307 0.00000 -0.00191 -0.00215 1.79296 A22 1.91320 -0.00424 0.00000 -0.00476 -0.00481 1.90839 A23 2.17310 0.00350 0.00000 -0.00931 -0.00926 2.16384 A24 1.70855 -0.00719 0.00000 0.00031 0.00029 1.70885 A25 1.67802 0.00622 0.00000 0.03457 0.03323 1.71125 A26 1.74301 -0.02358 0.00000 -0.02454 -0.02597 1.71704 A27 1.55977 0.02614 0.00000 0.06551 0.06487 1.62464 A28 2.15343 -0.02614 0.00000 -0.04776 -0.04685 2.10658 A29 1.78101 0.02482 0.00000 0.05326 0.05500 1.83601 A30 1.86741 -0.00707 0.00000 -0.02365 -0.02458 1.84282 A31 2.19732 -0.02669 0.00000 -0.05585 -0.05691 2.14042 A32 1.91063 0.00618 0.00000 0.00762 0.00648 1.91712 A33 1.93585 0.00202 0.00000 0.00706 0.00714 1.94299 A34 1.85992 0.00679 0.00000 0.01080 0.01059 1.87050 A35 1.96218 -0.01106 0.00000 -0.02128 -0.02150 1.94068 A36 1.91063 -0.00533 0.00000 -0.01152 -0.01144 1.89919 A37 1.85996 0.01610 0.00000 0.03098 0.03118 1.89115 A38 1.93589 -0.00897 0.00000 -0.01687 -0.01686 1.91903 A39 1.95062 -0.01537 0.00000 -0.01865 -0.01871 1.93191 A40 1.89309 0.00196 0.00000 0.00153 0.00171 1.89480 A41 1.90626 0.00742 0.00000 0.01004 0.00993 1.91619 A42 1.90808 0.01248 0.00000 0.01754 0.01752 1.92560 A43 1.89494 -0.00205 0.00000 -0.00330 -0.00320 1.89174 A44 1.91063 -0.00439 0.00000 -0.00712 -0.00715 1.90348 A45 2.16342 -0.01437 0.00000 -0.02148 -0.02177 2.14165 A46 1.93462 0.02595 0.00000 0.03776 0.03833 1.97295 A47 2.18514 -0.01159 0.00000 -0.01627 -0.01656 2.16858 A48 1.93151 0.01509 0.00000 0.02302 0.02312 1.95463 A49 2.19415 -0.01049 0.00000 -0.01700 -0.01704 2.17710 A50 2.15567 -0.00460 0.00000 -0.00604 -0.00611 2.14956 D1 2.64484 0.00879 0.00000 0.02682 0.02689 2.67172 D2 -1.51262 0.00410 0.00000 0.02325 0.02333 -1.48929 D3 0.52610 0.01797 0.00000 0.05172 0.05229 0.57840 D4 0.51972 0.01038 0.00000 0.02929 0.02923 0.54895 D5 2.64545 0.00569 0.00000 0.02573 0.02567 2.67112 D6 -1.59902 0.01956 0.00000 0.05419 0.05464 -1.54438 D7 -1.35243 0.00789 0.00000 0.01714 0.01754 -1.33489 D8 0.77330 0.00320 0.00000 0.01357 0.01398 0.78728 D9 2.81202 0.01707 0.00000 0.04204 0.04295 2.85496 D10 -1.08351 -0.00812 0.00000 -0.02052 -0.02041 -1.10392 D11 1.02128 -0.00088 0.00000 -0.00932 -0.00921 1.01207 D12 3.10256 -0.00073 0.00000 -0.01122 -0.01108 3.09148 D13 3.07515 -0.01018 0.00000 -0.02200 -0.02192 3.05323 D14 -1.10325 -0.00293 0.00000 -0.01080 -0.01072 -1.11397 D15 0.97803 -0.00279 0.00000 -0.01270 -0.01259 0.96544 D16 0.73137 -0.01511 0.00000 -0.02357 -0.02365 0.70771 D17 2.83615 -0.00787 0.00000 -0.01237 -0.01246 2.82370 D18 -1.36575 -0.00772 0.00000 -0.01427 -0.01432 -1.38007 D19 0.82394 0.00776 0.00000 0.01689 0.01732 0.84126 D20 -2.38151 0.00761 0.00000 0.01659 0.01676 -2.36475 D21 2.92429 0.00005 0.00000 0.00425 0.00460 2.92889 D22 -0.28116 -0.00010 0.00000 0.00395 0.00404 -0.27712 D23 -1.17514 -0.00161 0.00000 0.00439 0.00463 -1.17051 D24 1.90260 -0.00176 0.00000 0.00408 0.00407 1.90667 D25 0.52499 -0.00808 0.00000 -0.01876 -0.01863 0.50635 D26 2.64984 -0.01293 0.00000 -0.03097 -0.03100 2.61884 D27 -1.94796 0.00465 0.00000 0.01671 0.01714 -1.93082 D28 -1.59363 -0.01032 0.00000 -0.02783 -0.02748 -1.62110 D29 0.53123 -0.01518 0.00000 -0.04005 -0.03985 0.49138 D30 2.21661 0.00240 0.00000 0.00764 0.00829 2.22491 D31 2.65108 -0.00716 0.00000 -0.02173 -0.02097 2.63011 D32 -1.50725 -0.01201 0.00000 -0.03395 -0.03334 -1.54059 D33 0.17813 0.00557 0.00000 0.01374 0.01480 0.19293 D34 2.78108 -0.03109 0.00000 -0.08334 -0.08303 2.69804 D35 0.62687 -0.03171 0.00000 -0.07307 -0.07216 0.55471 D36 -1.44157 -0.01943 0.00000 -0.05473 -0.05363 -1.49521 D37 3.06752 -0.01475 0.00000 -0.03352 -0.03408 3.03343 D38 -1.09208 -0.01010 0.00000 -0.02510 -0.02567 -1.11775 D39 0.72279 -0.01211 0.00000 -0.01621 -0.01678 0.70601 D40 0.94341 -0.00543 0.00000 -0.01733 -0.01700 0.92641 D41 3.06701 -0.00077 0.00000 -0.00891 -0.00859 3.05842 D42 -1.40131 -0.00279 0.00000 -0.00002 0.00030 -1.40101 D43 -1.18652 0.00008 0.00000 -0.00615 -0.00611 -1.19263 D44 0.93707 0.00474 0.00000 0.00227 0.00230 0.93938 D45 2.75194 0.00272 0.00000 0.01116 0.01119 2.76313 D46 -0.81050 0.00300 0.00000 0.02640 0.02664 -0.78385 D47 -2.96662 0.00842 0.00000 0.02823 0.03008 -2.93654 D48 1.10624 0.00911 0.00000 0.03673 0.03859 1.14483 D49 -1.55267 0.00139 0.00000 0.00910 0.00912 -1.54356 D50 2.65223 0.00260 0.00000 0.01256 0.01250 2.66473 D51 0.52787 0.01586 0.00000 0.03912 0.03913 0.56700 D52 0.57178 0.00432 0.00000 0.01658 0.01659 0.58837 D53 -1.50650 0.00552 0.00000 0.02004 0.01998 -1.48653 D54 2.65232 0.01878 0.00000 0.04660 0.04661 2.69893 D55 2.85891 0.00206 0.00000 0.00350 0.00361 2.86252 D56 0.78063 0.00326 0.00000 0.00696 0.00699 0.78762 D57 -1.34373 0.01652 0.00000 0.03352 0.03362 -1.31011 D58 1.96563 -0.00905 0.00000 -0.00914 -0.00922 1.95641 D59 -1.17301 -0.00962 0.00000 -0.01144 -0.01166 -1.18467 D60 -0.21963 0.00167 0.00000 0.00898 0.00898 -0.21065 D61 2.92492 0.00109 0.00000 0.00668 0.00654 2.93145 D62 -2.32174 0.01169 0.00000 0.02035 0.02028 -2.30146 D63 0.82281 0.01111 0.00000 0.01805 0.01783 0.84064 D64 -1.03383 0.00385 0.00000 0.03136 0.03533 -0.99849 D65 0.88685 0.00748 0.00000 0.03730 0.03761 0.92446 D66 3.03854 0.02107 0.00000 0.06442 0.06361 3.10215 D67 1.29895 -0.03896 0.00000 -0.09630 -0.09453 1.20442 D68 -0.88080 -0.01926 0.00000 -0.06465 -0.06293 -0.94373 D69 3.12204 0.00677 0.00000 0.00910 0.00672 3.12876 D70 0.51595 -0.00489 0.00000 -0.01530 -0.01510 0.50084 D71 -1.58008 -0.00587 0.00000 -0.01700 -0.01676 -1.59683 D72 2.61969 -0.00662 0.00000 -0.01666 -0.01643 2.60326 D73 2.64028 0.00169 0.00000 0.00130 0.00130 2.64159 D74 0.54426 0.00072 0.00000 -0.00039 -0.00035 0.54391 D75 -1.53916 -0.00004 0.00000 -0.00005 -0.00002 -1.53918 D76 -1.56457 0.00002 0.00000 -0.00323 -0.00335 -1.56792 D77 2.62259 -0.00095 0.00000 -0.00493 -0.00500 2.61759 D78 0.53917 -0.00171 0.00000 -0.00458 -0.00467 0.53450 D79 0.32933 -0.00248 0.00000 -0.00752 -0.00756 0.32177 D80 -2.75008 -0.00206 0.00000 -0.00671 -0.00651 -2.75659 D81 -2.80926 -0.00306 0.00000 -0.00985 -0.01004 -2.81930 D82 0.39451 -0.00264 0.00000 -0.00904 -0.00899 0.38552 Item Value Threshold Converged? Maximum Force 0.119723 0.000450 NO RMS Force 0.017654 0.000300 NO Maximum Displacement 0.190418 0.001800 NO RMS Displacement 0.043602 0.001200 NO Predicted change in Energy=-6.977598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941845 0.138627 0.044512 2 6 0 0.578870 0.103295 0.042056 3 6 0 1.193072 1.508024 0.024662 4 6 0 0.255731 2.485835 0.707600 5 1 0 2.186408 1.491905 0.552066 6 1 0 0.945484 -0.447534 0.946376 7 1 0 0.754913 3.477751 0.791484 8 1 0 -1.336795 -0.794281 -0.419486 9 8 0 1.092449 -0.634814 -1.186199 10 8 0 1.724127 1.404938 -1.366812 11 6 0 2.336023 -0.028284 -1.271205 12 1 0 2.996809 -0.005045 -0.418904 13 1 0 2.828222 -0.507634 -2.103320 14 6 0 -1.081918 2.650710 -0.023195 15 1 0 -1.027121 3.429184 -0.774136 16 1 0 -1.819211 2.932351 0.718881 17 6 0 -1.501142 1.351204 -0.707333 18 1 0 -1.131950 1.325906 -1.726171 19 1 0 -2.582526 1.306471 -0.721985 20 6 0 -0.281646 1.641908 1.964640 21 1 0 -0.031770 1.885513 2.969875 22 6 0 -1.129067 0.531354 1.581421 23 1 0 -1.833090 0.081472 2.241039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521128 0.000000 3 C 2.536437 1.533235 0.000000 4 C 2.717215 2.494768 1.516946 0.000000 5 H 3.446003 2.184611 1.124780 2.177063 0.000000 6 H 2.172316 1.120541 2.176020 3.022817 2.335978 7 H 3.819254 3.461154 2.158662 1.113605 2.459692 8 H 1.114270 2.165280 3.449363 3.816494 4.310861 9 O 2.500243 1.522228 2.463344 3.745000 2.956559 10 O 3.271511 2.234009 1.492932 2.761831 1.975692 11 C 3.536013 2.197625 2.312110 3.816292 2.378587 12 H 3.968425 2.463869 2.395746 3.871305 1.959691 13 H 4.386826 3.167879 3.356323 4.845600 3.385433 14 C 2.516896 3.041677 2.546291 1.533150 3.515069 15 H 3.391935 3.782449 3.042727 2.175123 3.979778 16 H 3.004902 3.769940 3.403600 2.122472 4.260011 17 C 1.532457 2.538762 2.796282 2.525079 3.899218 18 H 2.140348 2.747420 2.916216 3.032217 4.028576 19 H 2.154811 3.467826 3.853991 3.389737 4.939668 20 C 2.526383 2.608476 2.440539 1.606592 2.847658 21 H 3.526698 3.481567 3.212011 2.358163 3.304700 22 C 1.597303 2.338788 2.961369 2.549750 3.602027 23 H 2.371142 3.263978 4.013107 3.534907 4.582391 6 7 8 9 10 6 H 0.000000 7 H 3.932959 0.000000 8 H 2.682278 4.908355 0.000000 9 O 2.145821 4.575844 2.552353 0.000000 10 O 3.064111 3.145500 3.886288 2.142948 0.000000 11 C 2.650855 4.364273 3.847307 1.386211 1.561308 12 H 2.503541 4.315206 4.404886 2.147543 2.122805 13 H 3.584545 5.344324 4.501648 1.967281 2.327961 14 C 3.827472 2.172935 3.477064 4.107934 3.351290 15 H 4.677636 2.372587 4.249628 4.602006 3.466728 16 H 4.372518 2.632269 3.926372 4.983148 4.386154 17 C 3.457772 3.443608 2.170938 3.301559 3.292440 18 H 3.821431 3.811729 2.498916 3.013959 2.879681 19 H 4.278647 4.259524 2.460998 4.182048 4.355773 20 C 2.628398 2.412689 3.568251 4.123031 3.895876 21 H 3.239241 2.810601 4.513553 4.988875 4.703295 22 C 2.380182 3.585336 2.409168 3.735613 4.194752 23 H 3.110703 4.509288 2.844582 4.562653 5.236596 11 12 13 14 15 11 C 0.000000 12 H 1.078701 0.000000 13 H 1.079098 1.765864 0.000000 14 C 4.518502 4.883199 5.439785 0.000000 15 H 4.848908 5.302088 5.668240 1.083022 0.000000 16 H 5.476475 5.754728 6.434046 1.083328 1.761633 17 C 4.116403 4.706821 4.914006 1.527256 2.132407 18 H 3.750689 4.530677 4.380306 2.158179 2.311091 19 H 5.125948 5.739418 5.871564 2.132396 2.632094 20 C 4.484688 4.375157 5.553387 2.368461 3.354249 21 H 5.220711 4.922431 6.296350 3.262944 4.170283 22 C 4.522999 4.616479 5.506083 2.658700 3.735835 23 H 5.452468 5.514590 6.399088 3.505995 4.576903 16 17 18 19 20 16 H 0.000000 17 C 2.152970 0.000000 18 H 3.005208 1.083963 0.000000 19 H 2.302658 1.082409 1.764352 0.000000 20 C 2.362470 2.951461 3.800654 3.553101 0.000000 21 H 3.059050 3.995797 4.855555 4.524541 1.064086 22 C 2.642927 2.459469 3.401689 2.831789 1.448554 23 H 3.231822 3.227275 4.216512 3.292687 2.217732 21 22 23 21 H 0.000000 22 C 2.228365 0.000000 23 H 2.651513 1.064489 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573803 1.319697 0.268852 2 6 0 0.572440 0.637011 -0.461829 3 6 0 0.472300 -0.891741 -0.401013 4 6 0 -0.983128 -1.306364 -0.296402 5 1 0 0.935930 -1.337104 -1.323959 6 1 0 0.584436 0.962713 -1.533924 7 1 0 -1.056472 -2.415372 -0.365963 8 1 0 -0.243899 2.322856 0.624429 9 8 0 1.907189 1.032004 0.154292 10 8 0 1.651232 -1.067676 0.497884 11 6 0 2.632755 -0.088325 -0.219869 12 1 0 2.659888 -0.408209 -1.249691 13 1 0 3.635936 0.093277 0.133825 14 6 0 -1.654176 -0.833291 0.998374 15 1 0 -1.526428 -1.555848 1.794947 16 1 0 -2.711868 -0.726431 0.789886 17 6 0 -1.077110 0.502132 1.463295 18 1 0 -0.248727 0.338230 2.142922 19 1 0 -1.855303 1.049060 1.979912 20 6 0 -1.713380 -0.293064 -1.306893 21 1 0 -2.162187 -0.612676 -2.217222 22 6 0 -1.691417 1.080358 -0.846958 23 1 0 -2.385570 1.816404 -1.177902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0823788 1.0684621 0.9912737 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.1514366438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.022632 0.003084 -0.008835 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.578364464945E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007317489 0.014016924 0.040430151 2 6 -0.012724401 -0.040382656 -0.001714923 3 6 0.039329103 -0.025437993 -0.014106186 4 6 -0.013567521 -0.022073166 0.009522967 5 1 -0.003792029 0.007815458 0.011766150 6 1 0.002268531 -0.008093089 -0.008535098 7 1 -0.003726490 -0.007164585 0.015308792 8 1 -0.003916529 0.001801623 0.015938406 9 8 -0.021950932 -0.008660069 0.053475426 10 8 0.026230985 0.011575746 0.000326105 11 6 -0.010067839 0.032942078 -0.026201267 12 1 0.004383923 -0.004398180 0.010007453 13 1 0.001688556 0.016811456 -0.017076091 14 6 0.005879117 0.007134697 -0.013029083 15 1 0.000846700 0.011237889 -0.006635087 16 1 -0.013035863 0.009283081 0.004734102 17 6 -0.000215792 -0.004004589 0.002435734 18 1 0.003293543 0.000147216 -0.013813822 19 1 -0.012639686 -0.002752237 -0.003949490 20 6 -0.040370903 -0.053320213 -0.049515405 21 1 -0.003978819 0.006215312 -0.001969601 22 6 0.059063027 0.064282652 -0.005289741 23 1 0.004320811 -0.006977355 -0.002109492 ------------------------------------------------------------------- Cartesian Forces: Max 0.064282652 RMS 0.020992405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072272750 RMS 0.011277541 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.81D-02 DEPred=-6.98D-02 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D-01 1.1899D+00 Trust test= 9.77D-01 RLast= 3.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00647 0.00802 0.01181 Eigenvalues --- 0.02018 0.02567 0.02885 0.03169 0.03493 Eigenvalues --- 0.04205 0.04292 0.04410 0.04624 0.04737 Eigenvalues --- 0.05075 0.05229 0.05567 0.06389 0.06711 Eigenvalues --- 0.07407 0.07734 0.08028 0.08109 0.08127 Eigenvalues --- 0.09164 0.09552 0.09722 0.09815 0.10708 Eigenvalues --- 0.11028 0.11353 0.12067 0.15775 0.15973 Eigenvalues --- 0.16587 0.17968 0.19640 0.20579 0.21026 Eigenvalues --- 0.22530 0.23983 0.25247 0.26808 0.27867 Eigenvalues --- 0.28712 0.29221 0.30462 0.30788 0.31406 Eigenvalues --- 0.31429 0.31475 0.31485 0.33131 0.36887 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38453 0.51452 RFO step: Lambda=-3.57303293D-02 EMin= 2.32493152D-03 Quartic linear search produced a step of 1.51274. Iteration 1 RMS(Cart)= 0.14375954 RMS(Int)= 0.01420017 Iteration 2 RMS(Cart)= 0.01881976 RMS(Int)= 0.00331726 Iteration 3 RMS(Cart)= 0.00016990 RMS(Int)= 0.00331463 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00331463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87452 0.00360 0.01211 0.02443 0.03753 2.91205 R2 2.10567 -0.00676 -0.01911 -0.00486 -0.02398 2.08169 R3 2.89592 0.01545 0.05408 -0.00584 0.04891 2.94484 R4 3.01846 -0.03036 -0.13216 0.00389 -0.13020 2.88826 R5 2.89739 0.00561 0.04650 -0.02110 0.02329 2.92068 R6 2.11752 -0.00217 -0.00293 -0.00843 -0.01136 2.10615 R7 2.87659 -0.02565 -0.05080 -0.07547 -0.12808 2.74852 R8 2.86661 0.00536 0.00829 0.02218 0.02954 2.89616 R9 2.12553 0.00206 0.01105 -0.00973 0.00132 2.12685 R10 2.82123 -0.00545 0.01077 -0.05187 -0.03773 2.78350 R11 2.10441 -0.00690 -0.02060 -0.00263 -0.02323 2.08118 R12 2.89723 0.01169 0.04565 -0.00611 0.04044 2.93768 R13 3.03602 -0.02433 -0.11024 -0.01012 -0.11893 2.91709 R14 2.61956 0.03518 0.09885 -0.02764 0.07450 2.69406 R15 2.95045 -0.01911 -0.02485 -0.13251 -0.16169 2.78876 R16 2.03845 0.01050 0.02487 0.01005 0.03492 2.07337 R17 2.03920 0.00647 0.02601 -0.01572 0.01029 2.04948 R18 2.04661 0.01272 0.03723 -0.00236 0.03486 2.08148 R19 2.04719 0.01453 0.03810 0.00636 0.04446 2.09165 R20 2.88609 0.00359 0.02855 -0.01463 0.01550 2.90159 R21 2.04839 0.01410 0.03991 0.00015 0.04007 2.08846 R22 2.04546 0.01279 0.03547 0.00166 0.03714 2.08259 R23 2.01083 -0.00137 -0.01691 0.02672 0.00981 2.02064 R24 2.73737 -0.07227 -0.26141 -0.02289 -0.28554 2.45183 R25 2.01159 -0.00122 -0.01575 0.02525 0.00950 2.02110 A1 1.91159 -0.00092 -0.00168 -0.01348 -0.01519 1.89640 A2 1.96325 0.00473 0.01906 -0.04125 -0.02631 1.93694 A3 1.69556 -0.00449 -0.01807 0.05709 0.04135 1.73691 A4 1.90584 -0.00406 -0.01191 -0.00857 -0.01911 1.88673 A5 2.17120 0.00225 -0.00243 -0.03211 -0.03409 2.13710 A6 1.80775 0.00352 0.01894 0.03835 0.05538 1.86313 A7 1.95975 0.00072 -0.00265 -0.02889 -0.03771 1.92204 A8 1.91474 0.00361 0.01937 0.02244 0.04332 1.95806 A9 1.92822 0.00413 0.02037 -0.00912 0.01371 1.94193 A10 1.90547 -0.00491 -0.01352 0.01013 0.00054 1.90602 A11 1.87543 -0.00915 -0.03997 -0.01354 -0.05642 1.81901 A12 1.87805 0.00551 0.01668 0.02051 0.03348 1.91152 A13 1.91551 -0.01341 -0.05067 0.02765 -0.02316 1.89235 A14 1.91275 -0.00048 -0.00028 0.00349 -0.00037 1.91238 A15 1.66072 0.02434 0.10979 -0.00768 0.09749 1.75822 A16 1.92180 0.00523 0.01143 0.01279 0.02549 1.94729 A17 2.32392 -0.01654 -0.08255 -0.08504 -0.16489 2.15903 A18 1.69300 0.00427 0.03049 0.05469 0.08490 1.77790 A19 1.90825 -0.00322 -0.00974 0.01176 0.00441 1.91265 A20 1.97560 0.01145 0.04284 -0.04225 -0.00393 1.97167 A21 1.79296 -0.00071 -0.00326 0.04745 0.04189 1.83485 A22 1.90839 -0.00314 -0.00728 -0.01150 -0.01776 1.89063 A23 2.16384 -0.00007 -0.01401 -0.04768 -0.06275 2.10109 A24 1.70885 -0.00209 0.00044 0.03892 0.04164 1.75048 A25 1.71125 0.00615 0.05027 0.04108 0.08281 1.79405 A26 1.71704 -0.01183 -0.03929 0.05555 0.00776 1.72480 A27 1.62464 0.01669 0.09814 0.00199 0.09188 1.71652 A28 2.10658 -0.01835 -0.07087 -0.03481 -0.09950 2.00708 A29 1.83601 0.01629 0.08320 -0.01847 0.07210 1.90810 A30 1.84282 -0.00272 -0.03719 0.05329 0.01648 1.85930 A31 2.14042 -0.02095 -0.08608 -0.06828 -0.15251 1.98790 A32 1.91712 0.00595 0.00981 0.04652 0.05423 1.97134 A33 1.94299 0.00170 0.01080 0.00847 0.02039 1.96339 A34 1.87050 0.00408 0.01602 -0.00013 0.01562 1.88613 A35 1.94068 -0.00759 -0.03252 -0.01399 -0.05036 1.89033 A36 1.89919 -0.00387 -0.01731 -0.01182 -0.02911 1.87008 A37 1.89115 0.01124 0.04717 0.01991 0.06873 1.95987 A38 1.91903 -0.00590 -0.02550 -0.00304 -0.02756 1.89147 A39 1.93191 -0.00793 -0.02831 0.01275 -0.01741 1.91449 A40 1.89480 0.00024 0.00259 -0.01595 -0.01185 1.88295 A41 1.91619 0.00420 0.01502 0.00074 0.01562 1.93180 A42 1.92560 0.00781 0.02651 -0.00163 0.02395 1.94955 A43 1.89174 -0.00161 -0.00484 0.00778 0.00497 1.89671 A44 1.90348 -0.00263 -0.01082 -0.00380 -0.01500 1.88848 A45 2.14165 -0.01096 -0.03293 -0.02695 -0.06008 2.08157 A46 1.97295 0.01538 0.05799 -0.00458 0.05378 2.02673 A47 2.16858 -0.00442 -0.02505 0.03153 0.00627 2.17485 A48 1.95463 0.00913 0.03498 0.00813 0.04051 1.99514 A49 2.17710 -0.00914 -0.02578 -0.03790 -0.06239 2.11472 A50 2.14956 -0.00003 -0.00924 0.02921 0.02117 2.17073 D1 2.67172 0.00739 0.04067 0.07086 0.11047 2.78220 D2 -1.48929 0.00415 0.03529 0.08006 0.11516 -1.37413 D3 0.57840 0.01568 0.07911 0.11361 0.19585 0.77425 D4 0.54895 0.01004 0.04422 0.11897 0.16103 0.70998 D5 2.67112 0.00680 0.03883 0.12817 0.16572 2.83684 D6 -1.54438 0.01833 0.08265 0.16172 0.24641 -1.29797 D7 -1.33489 0.00700 0.02653 0.06005 0.08726 -1.24763 D8 0.78728 0.00376 0.02115 0.06925 0.09195 0.87923 D9 2.85496 0.01529 0.06497 0.10279 0.17264 3.02760 D10 -1.10392 -0.00770 -0.03087 -0.06692 -0.09585 -1.19976 D11 1.01207 -0.00282 -0.01394 -0.07132 -0.08458 0.92749 D12 3.09148 -0.00341 -0.01675 -0.08506 -0.10087 2.99062 D13 3.05323 -0.00683 -0.03316 -0.01627 -0.04784 3.00539 D14 -1.11397 -0.00194 -0.01622 -0.02066 -0.03657 -1.15055 D15 0.96544 -0.00253 -0.01904 -0.03440 -0.05286 0.91258 D16 0.70771 -0.00945 -0.03578 0.00218 -0.03164 0.67608 D17 2.82370 -0.00456 -0.01885 -0.00221 -0.02037 2.80333 D18 -1.38007 -0.00515 -0.02166 -0.01595 -0.03665 -1.41673 D19 0.84126 0.00577 0.02620 0.05209 0.07863 0.91989 D20 -2.36475 0.00518 0.02535 0.04394 0.06885 -2.29590 D21 2.92889 0.00190 0.00696 0.06614 0.07497 3.00385 D22 -0.27712 0.00131 0.00612 0.05800 0.06518 -0.21194 D23 -1.17051 0.00134 0.00701 0.06748 0.07560 -1.09491 D24 1.90667 0.00075 0.00616 0.05933 0.06582 1.97249 D25 0.50635 -0.00722 -0.02818 -0.07763 -0.10393 0.40242 D26 2.61884 -0.00953 -0.04690 -0.04215 -0.08735 2.53149 D27 -1.93082 0.00412 0.02593 0.01412 0.04367 -1.88715 D28 -1.62110 -0.00885 -0.04156 -0.09398 -0.13393 -1.75503 D29 0.49138 -0.01116 -0.06028 -0.05850 -0.11735 0.37404 D30 2.22491 0.00249 0.01255 -0.00223 0.01368 2.23858 D31 2.63011 -0.00781 -0.03172 -0.11613 -0.14327 2.48684 D32 -1.54059 -0.01011 -0.05044 -0.08066 -0.12669 -1.66728 D33 0.19293 0.00353 0.02239 -0.02439 0.00434 0.19727 D34 2.69804 -0.02318 -0.12561 -0.06944 -0.19610 2.50194 D35 0.55471 -0.02069 -0.10916 -0.01948 -0.12366 0.43105 D36 -1.49521 -0.01304 -0.08113 -0.03493 -0.11123 -1.60644 D37 3.03343 -0.01003 -0.05156 -0.00069 -0.05309 2.98034 D38 -1.11775 -0.00858 -0.03883 -0.03581 -0.07532 -1.19306 D39 0.70601 -0.00738 -0.02539 0.01783 -0.00712 0.69889 D40 0.92641 -0.00419 -0.02572 -0.03081 -0.05364 0.87277 D41 3.05842 -0.00274 -0.01300 -0.06594 -0.07587 2.98255 D42 -1.40101 -0.00154 0.00045 -0.01229 -0.00767 -1.40868 D43 -1.19263 -0.00178 -0.00924 -0.05540 -0.06338 -1.25602 D44 0.93938 -0.00033 0.00348 -0.09053 -0.08561 0.85376 D45 2.76313 0.00087 0.01693 -0.03688 -0.01742 2.74572 D46 -0.78385 0.00276 0.04031 0.01774 0.05913 -0.72472 D47 -2.93654 0.00679 0.04551 0.04557 0.10217 -2.83437 D48 1.14483 0.00690 0.05837 0.02780 0.09998 1.24480 D49 -1.54356 0.00226 0.01379 0.06431 0.07757 -1.46599 D50 2.66473 0.00348 0.01891 0.07392 0.09154 2.75627 D51 0.56700 0.01254 0.05920 0.08586 0.14367 0.71067 D52 0.58837 0.00367 0.02510 0.04216 0.06789 0.65627 D53 -1.48653 0.00489 0.03022 0.05178 0.08186 -1.40467 D54 2.69893 0.01395 0.07051 0.06372 0.13399 2.83292 D55 2.86252 0.00088 0.00546 0.00367 0.01015 2.87267 D56 0.78762 0.00209 0.01058 0.01328 0.02412 0.81174 D57 -1.31011 0.01115 0.05086 0.02523 0.07625 -1.23386 D58 1.95641 -0.00372 -0.01394 0.06206 0.04853 2.00494 D59 -1.18467 -0.00397 -0.01764 0.07259 0.05575 -1.12892 D60 -0.21065 0.00156 0.01359 0.03439 0.04911 -0.16154 D61 2.93145 0.00131 0.00989 0.04493 0.05633 2.98779 D62 -2.30146 0.00755 0.03067 0.04233 0.07196 -2.22950 D63 0.84064 0.00730 0.02698 0.05286 0.07919 0.91983 D64 -0.99849 0.00637 0.05345 0.03332 0.10205 -0.89644 D65 0.92446 0.00896 0.05690 0.08871 0.14588 1.07034 D66 3.10215 0.01839 0.09622 0.11021 0.20700 -2.97404 D67 1.20442 -0.02551 -0.14300 -0.05174 -0.18260 1.02182 D68 -0.94373 -0.01141 -0.09519 -0.02844 -0.11627 -1.06000 D69 3.12876 -0.00001 0.01017 -0.09300 -0.09067 3.03810 D70 0.50084 -0.00438 -0.02285 -0.04998 -0.07128 0.42956 D71 -1.59683 -0.00464 -0.02535 -0.03724 -0.06052 -1.65735 D72 2.60326 -0.00505 -0.02485 -0.03640 -0.05961 2.54365 D73 2.64159 0.00044 0.00197 -0.03498 -0.03329 2.60830 D74 0.54391 0.00019 -0.00053 -0.02223 -0.02253 0.52139 D75 -1.53918 -0.00023 -0.00003 -0.02139 -0.02161 -1.56079 D76 -1.56792 -0.00094 -0.00506 -0.03916 -0.04469 -1.61260 D77 2.61759 -0.00119 -0.00756 -0.02641 -0.03392 2.58367 D78 0.53450 -0.00161 -0.00707 -0.02558 -0.03301 0.50149 D79 0.32177 -0.00323 -0.01144 -0.08466 -0.09719 0.22458 D80 -2.75659 -0.00224 -0.00985 -0.07379 -0.08349 -2.84008 D81 -2.81930 -0.00348 -0.01519 -0.07392 -0.08951 -2.90881 D82 0.38552 -0.00250 -0.01360 -0.06305 -0.07581 0.30971 Item Value Threshold Converged? Maximum Force 0.072273 0.000450 NO RMS Force 0.011278 0.000300 NO Maximum Displacement 0.721153 0.001800 NO RMS Displacement 0.144930 0.001200 NO Predicted change in Energy=-8.191301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940046 0.131762 0.185618 2 6 0 0.594957 0.004929 0.137397 3 6 0 1.244799 1.407225 0.141534 4 6 0 0.252334 2.399170 0.757864 5 1 0 2.209694 1.373906 0.719955 6 1 0 0.995438 -0.587293 0.992418 7 1 0 0.751798 3.366726 0.922983 8 1 0 -1.382944 -0.806618 -0.184205 9 8 0 1.036049 -0.589607 -1.114561 10 8 0 1.727195 1.490262 -1.247719 11 6 0 2.244074 0.115381 -1.390435 12 1 0 3.031941 -0.001814 -0.635892 13 1 0 2.579547 -0.126017 -2.393138 14 6 0 -0.997549 2.640323 -0.134475 15 1 0 -0.820792 3.401880 -0.910377 16 1 0 -1.813492 3.016370 0.512018 17 6 0 -1.432898 1.293233 -0.728991 18 1 0 -1.008248 1.135059 -1.736982 19 1 0 -2.531714 1.283175 -0.812888 20 6 0 -0.393262 1.642303 1.938219 21 1 0 -0.224003 1.987741 2.935903 22 6 0 -1.109280 0.605479 1.628867 23 1 0 -1.819571 0.145279 2.282755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540989 0.000000 3 C 2.530276 1.545557 0.000000 4 C 2.624952 2.496950 1.532581 0.000000 5 H 3.427725 2.195643 1.125479 2.209946 0.000000 6 H 2.216768 1.114527 2.182724 3.086450 2.322705 7 H 3.724384 3.455926 2.166415 1.101314 2.477501 8 H 1.101582 2.161973 3.451411 3.720041 4.298749 9 O 2.473012 1.454453 2.368267 3.612889 2.932281 10 O 3.318757 2.325236 1.472965 2.650224 2.029307 11 C 3.552862 2.250790 2.239272 3.714553 2.457400 12 H 4.058251 2.556739 2.404924 3.928548 2.099290 13 H 4.370808 3.218594 3.249145 4.660611 3.475328 14 C 2.529554 3.091164 2.573876 1.554552 3.552502 15 H 3.450956 3.826415 3.058077 2.222624 3.994309 16 H 3.031569 3.874241 3.475593 2.170027 4.350512 17 C 1.558341 2.553929 2.817955 2.504764 3.921024 18 H 2.169712 2.713072 2.946035 3.067785 4.055705 19 H 2.203673 3.508993 3.897225 3.385799 4.983853 20 C 2.377460 2.626886 2.442659 1.543658 2.886449 21 H 3.394326 3.526170 3.209809 2.267162 3.348149 22 C 1.528403 2.342983 2.897696 2.414532 3.525931 23 H 2.274144 3.232987 3.945592 3.420250 4.492977 6 7 8 9 10 6 H 0.000000 7 H 3.962126 0.000000 8 H 2.662563 4.816616 0.000000 9 O 2.107371 4.459254 2.600805 0.000000 10 O 3.141642 3.030588 4.009948 2.195739 0.000000 11 C 2.780437 4.260285 3.931963 1.425636 1.475747 12 H 2.672363 4.356168 4.510315 2.134996 2.074364 13 H 3.766187 5.151366 4.587368 2.057197 2.156582 14 C 3.957194 2.169354 3.468775 3.940627 3.160092 15 H 4.778370 2.415675 4.307528 4.406985 3.203173 16 H 4.594263 2.621518 3.909646 4.875316 4.238176 17 C 3.520858 3.435300 2.169945 3.128810 3.208440 18 H 3.798800 3.892752 2.514284 2.746094 2.801463 19 H 4.381618 4.258625 2.466202 4.040700 4.286055 20 C 2.791796 2.305537 3.388416 4.042748 3.830098 21 H 3.448909 2.627857 4.345878 4.963538 4.642989 22 C 2.501521 3.403875 2.314334 3.681992 4.135599 23 H 3.182123 4.340350 2.680045 4.498486 5.181966 11 12 13 14 15 11 C 0.000000 12 H 1.097180 0.000000 13 H 1.084541 1.818791 0.000000 14 C 4.296614 4.844492 5.054682 0.000000 15 H 4.519396 5.148207 5.119272 1.101470 0.000000 16 H 5.338436 5.822830 6.132969 1.106854 1.776873 17 C 3.917265 4.649796 4.569833 1.535457 2.203172 18 H 3.425995 4.339126 3.859162 2.198628 2.420102 19 H 4.950298 5.712861 5.532450 2.157720 2.725008 20 C 4.512978 4.589247 5.543032 2.378501 3.375410 21 H 5.321122 5.226588 6.381735 3.232871 4.141233 22 C 4.538872 4.758954 5.506274 2.694893 3.788251 23 H 5.477812 5.663683 6.425715 3.569869 4.668951 16 17 18 19 20 16 H 0.000000 17 C 2.157349 0.000000 18 H 3.040682 1.105166 0.000000 19 H 2.296777 1.102060 1.787970 0.000000 20 C 2.437040 2.883869 3.760666 3.502933 0.000000 21 H 3.075675 3.921125 4.814350 4.458181 1.069276 22 C 2.748757 2.477343 3.408754 2.905987 1.297452 23 H 3.373235 3.246218 4.218554 3.374161 2.096221 21 22 23 21 H 0.000000 22 C 2.098263 0.000000 23 H 2.523313 1.069517 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667498 1.276556 0.330567 2 6 0 0.545741 0.795661 -0.488846 3 6 0 0.516086 -0.743180 -0.629691 4 6 0 -0.928282 -1.219189 -0.439902 5 1 0 0.919545 -1.037296 -1.638363 6 1 0 0.577736 1.256147 -1.503292 7 1 0 -1.002048 -2.287165 -0.698513 8 1 0 -0.447225 2.278786 0.731190 9 8 0 1.793526 1.066752 0.207555 10 8 0 1.625349 -1.121851 0.262367 11 6 0 2.589448 -0.070758 -0.116509 12 1 0 2.792900 -0.204707 -1.186308 13 1 0 3.490215 -0.062390 0.487459 14 6 0 -1.442452 -1.031997 1.015165 15 1 0 -1.151819 -1.864548 1.675186 16 1 0 -2.548711 -1.008034 0.987907 17 6 0 -0.941595 0.323958 1.533005 18 1 0 -0.001891 0.220973 2.105493 19 1 0 -1.706818 0.750949 2.201323 20 6 0 -1.796244 -0.175963 -1.175566 21 1 0 -2.357173 -0.475417 -2.035238 22 6 0 -1.777013 1.027308 -0.690642 23 1 0 -2.504864 1.779127 -0.911705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0994756 1.1084018 1.0251138 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7268763842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998160 -0.055386 -0.018007 -0.016847 Ang= -6.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.655351671643E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001686127 0.007059537 -0.003157293 2 6 -0.004733728 -0.013790668 0.000517148 3 6 0.017164497 0.000094209 0.004497382 4 6 -0.005626798 0.000230060 -0.012601809 5 1 -0.005556135 0.006887861 0.004664646 6 1 -0.002143814 -0.006664518 -0.005976526 7 1 -0.000252222 -0.000493737 0.010920621 8 1 -0.005741795 -0.002503550 0.010353519 9 8 0.001600174 -0.018169470 0.011461899 10 8 0.008328325 0.008621934 0.005021233 11 6 -0.004784687 0.016992196 -0.013090088 12 1 0.002955459 -0.007954397 0.000534660 13 1 -0.005044104 0.006047507 -0.005334144 14 6 0.003428222 0.001382957 -0.006430290 15 1 0.002025244 -0.002104399 -0.000308507 16 1 -0.000876953 0.005430432 -0.001754065 17 6 -0.001147727 -0.003352993 -0.000484273 18 1 0.000493234 0.001569247 -0.001446521 19 1 -0.000200558 -0.003441293 -0.001604557 20 6 0.046099944 0.059235047 0.016654846 21 1 -0.001302742 0.009463443 0.005062687 22 6 -0.041819957 -0.053556657 -0.020448048 23 1 -0.001177753 -0.010982750 0.002947480 ------------------------------------------------------------------- Cartesian Forces: Max 0.059235047 RMS 0.014159409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073711927 RMS 0.007574445 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.13D-02 DEPred=-8.19D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 8.4853D-01 3.1412D+00 Trust test= 8.71D-01 RLast= 1.05D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00240 0.00604 0.00825 0.01006 Eigenvalues --- 0.02105 0.02164 0.02813 0.03236 0.03595 Eigenvalues --- 0.04264 0.04396 0.04593 0.04837 0.04909 Eigenvalues --- 0.05226 0.05314 0.05651 0.06514 0.06970 Eigenvalues --- 0.07478 0.07608 0.07862 0.07907 0.08222 Eigenvalues --- 0.08748 0.09119 0.09989 0.10276 0.10507 Eigenvalues --- 0.10690 0.10847 0.11847 0.15688 0.15954 Eigenvalues --- 0.16369 0.18023 0.19773 0.20878 0.21281 Eigenvalues --- 0.22780 0.25300 0.26254 0.26868 0.27966 Eigenvalues --- 0.29145 0.30188 0.30781 0.31388 0.31424 Eigenvalues --- 0.31475 0.31479 0.32337 0.36610 0.36984 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37371 0.47934 0.51880 RFO step: Lambda=-4.24606946D-02 EMin= 2.33279971D-03 Quartic linear search produced a step of 0.10876. Iteration 1 RMS(Cart)= 0.10771474 RMS(Int)= 0.00681268 Iteration 2 RMS(Cart)= 0.00957916 RMS(Int)= 0.00134307 Iteration 3 RMS(Cart)= 0.00003989 RMS(Int)= 0.00134270 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00134270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91205 0.00728 0.00408 0.02285 0.02700 2.93905 R2 2.08169 0.00097 -0.00261 0.00083 -0.00178 2.07991 R3 2.94484 0.00353 0.00532 0.00975 0.01553 2.96037 R4 2.88826 -0.00148 -0.01416 -0.01290 -0.02736 2.86091 R5 2.92068 0.02014 0.00253 0.06345 0.06567 2.98635 R6 2.10615 -0.00181 -0.00124 -0.00517 -0.00641 2.09974 R7 2.74852 0.00282 -0.01393 0.00524 -0.00862 2.73989 R8 2.89616 0.00167 0.00321 0.00524 0.00801 2.90416 R9 2.12685 -0.00257 0.00014 -0.00600 -0.00586 2.12099 R10 2.78350 -0.00012 -0.00410 -0.00225 -0.00595 2.77755 R11 2.08118 0.00109 -0.00253 0.00108 -0.00145 2.07973 R12 2.93768 0.00492 0.00440 0.01529 0.01975 2.95743 R13 2.91709 -0.00253 -0.01293 -0.02534 -0.03824 2.87885 R14 2.69406 0.01190 0.00810 0.02805 0.03655 2.73061 R15 2.78876 0.00002 -0.01758 -0.00995 -0.02866 2.76010 R16 2.07337 0.00334 0.00380 0.00972 0.01352 2.08689 R17 2.04948 0.00203 0.00112 0.00624 0.00736 2.05684 R18 2.08148 -0.00091 0.00379 0.00083 0.00462 2.08610 R19 2.09165 0.00147 0.00484 0.00647 0.01130 2.10295 R20 2.90159 0.00842 0.00169 0.01992 0.02252 2.92411 R21 2.08846 0.00128 0.00436 0.00605 0.01041 2.09887 R22 2.08259 0.00035 0.00404 0.00364 0.00768 2.09027 R23 2.02064 0.00757 0.00107 0.01635 0.01741 2.03805 R24 2.45183 0.07371 -0.03105 0.18848 0.15714 2.60897 R25 2.02110 0.00731 0.00103 0.01581 0.01684 2.03794 A1 1.89640 0.00188 -0.00165 0.00900 0.00814 1.90454 A2 1.93694 -0.01011 -0.00286 -0.03581 -0.04059 1.89635 A3 1.73691 0.00661 0.00450 0.02964 0.03480 1.77172 A4 1.88673 0.00349 -0.00208 0.01224 0.01073 1.89746 A5 2.13710 -0.00656 -0.00371 -0.04527 -0.04917 2.08794 A6 1.86313 0.00333 0.00602 0.02657 0.03319 1.89632 A7 1.92204 0.00054 -0.00410 -0.00588 -0.01218 1.90986 A8 1.95806 0.00208 0.00471 0.00636 0.01139 1.96945 A9 1.94193 -0.00482 0.00149 -0.02321 -0.01972 1.92221 A10 1.90602 0.00000 0.00006 0.01616 0.01781 1.92383 A11 1.81901 -0.00101 -0.00614 -0.00336 -0.01200 1.80700 A12 1.91152 0.00305 0.00364 0.00992 0.01312 1.92464 A13 1.89235 0.00504 -0.00252 0.01807 0.01576 1.90811 A14 1.91238 0.00151 -0.00004 0.02280 0.02158 1.93396 A15 1.75822 0.00073 0.01060 0.03003 0.03785 1.79607 A16 1.94729 -0.00131 0.00277 -0.00610 -0.00315 1.94414 A17 2.15903 -0.01018 -0.01793 -0.09735 -0.11410 2.04493 A18 1.77790 0.00510 0.00923 0.04494 0.05236 1.83026 A19 1.91265 0.00286 0.00048 0.01248 0.01381 1.92646 A20 1.97167 -0.00955 -0.00043 -0.03193 -0.03394 1.93774 A21 1.83485 0.00392 0.00456 0.01852 0.02321 1.85805 A22 1.89063 0.00378 -0.00193 0.01899 0.01821 1.90884 A23 2.10109 -0.00807 -0.00682 -0.05447 -0.06159 2.03950 A24 1.75048 0.00597 0.00453 0.03331 0.03825 1.78873 A25 1.79405 0.00184 0.00901 0.04522 0.04749 1.84155 A26 1.72480 0.00479 0.00084 0.04506 0.03924 1.76405 A27 1.71652 0.00617 0.00999 0.06842 0.07219 1.78871 A28 2.00708 -0.00747 -0.01082 -0.05132 -0.06072 1.94636 A29 1.90810 0.00178 0.00784 0.01501 0.02561 1.93371 A30 1.85930 0.00213 0.00179 0.00892 0.01242 1.87172 A31 1.98790 -0.00479 -0.01659 -0.04359 -0.05829 1.92962 A32 1.97134 0.00216 0.00590 0.00594 0.01156 1.98290 A33 1.96339 -0.00203 0.00222 -0.00414 -0.00120 1.96219 A34 1.88613 -0.00002 0.00170 0.00056 0.00211 1.88824 A35 1.89033 0.00322 -0.00548 0.00871 0.00196 1.89229 A36 1.87008 -0.00031 -0.00317 -0.01010 -0.01340 1.85668 A37 1.95987 -0.00019 0.00747 0.00456 0.01210 1.97198 A38 1.89147 -0.00070 -0.00300 0.00014 -0.00216 1.88931 A39 1.91449 0.00624 -0.00189 0.01542 0.01312 1.92761 A40 1.88295 -0.00140 -0.00129 -0.00961 -0.01107 1.87188 A41 1.93180 -0.00287 0.00170 -0.00133 0.00053 1.93233 A42 1.94955 -0.00380 0.00261 -0.01226 -0.00961 1.93994 A43 1.89671 0.00124 0.00054 0.01393 0.01458 1.91129 A44 1.88848 0.00041 -0.00163 -0.00672 -0.00838 1.88010 A45 2.08157 -0.00122 -0.00653 -0.01227 -0.01839 2.06317 A46 2.02673 -0.00671 0.00585 -0.01889 -0.01388 2.01286 A47 2.17485 0.00793 0.00068 0.03120 0.03230 2.20715 A48 1.99514 -0.00669 0.00441 -0.01329 -0.01010 1.98504 A49 2.11472 -0.00191 -0.00679 -0.01897 -0.02517 2.08955 A50 2.17073 0.00855 0.00230 0.03240 0.03532 2.20605 D1 2.78220 0.00300 0.01201 0.06124 0.07219 2.85438 D2 -1.37413 0.00480 0.01252 0.08209 0.09414 -1.27999 D3 0.77425 0.00673 0.02130 0.08249 0.10480 0.87904 D4 0.70998 0.00357 0.01751 0.06195 0.07809 0.78807 D5 2.83684 0.00538 0.01802 0.08281 0.10004 2.93688 D6 -1.29797 0.00730 0.02680 0.08320 0.11070 -1.18727 D7 -1.24763 0.00006 0.00949 0.02989 0.03892 -1.20871 D8 0.87923 0.00187 0.01000 0.05075 0.06087 0.94010 D9 3.02760 0.00379 0.01878 0.05115 0.07153 3.09913 D10 -1.19976 -0.00034 -0.01042 -0.01299 -0.02264 -1.22240 D11 0.92749 -0.00209 -0.00920 -0.02465 -0.03345 0.89404 D12 2.99062 -0.00407 -0.01097 -0.03932 -0.04983 2.94079 D13 3.00539 0.00113 -0.00520 -0.01055 -0.01539 2.99000 D14 -1.15055 -0.00062 -0.00398 -0.02221 -0.02620 -1.17675 D15 0.91258 -0.00260 -0.00575 -0.03689 -0.04258 0.87001 D16 0.67608 0.00454 -0.00344 0.01887 0.01524 0.69132 D17 2.80333 0.00279 -0.00222 0.00720 0.00444 2.80776 D18 -1.41673 0.00081 -0.00399 -0.00747 -0.01194 -1.42867 D19 0.91989 -0.00066 0.00855 0.02936 0.03772 0.95761 D20 -2.29590 -0.00105 0.00749 0.03279 0.04010 -2.25580 D21 3.00385 0.00363 0.00815 0.04062 0.04866 3.05251 D22 -0.21194 0.00324 0.00709 0.04406 0.05104 -0.16090 D23 -1.09491 0.00659 0.00822 0.04759 0.05572 -1.03919 D24 1.97249 0.00619 0.00716 0.05103 0.05810 2.03059 D25 0.40242 -0.00284 -0.01130 -0.05486 -0.06651 0.33591 D26 2.53149 -0.00037 -0.00950 -0.03699 -0.04629 2.48520 D27 -1.88715 0.00604 0.00475 0.03249 0.03753 -1.84962 D28 -1.75503 -0.00581 -0.01457 -0.06980 -0.08468 -1.83971 D29 0.37404 -0.00333 -0.01276 -0.05193 -0.06446 0.30958 D30 2.23858 0.00308 0.00149 0.01756 0.01936 2.25794 D31 2.48684 -0.00881 -0.01558 -0.08697 -0.10178 2.38507 D32 -1.66728 -0.00633 -0.01378 -0.06910 -0.08156 -1.74884 D33 0.19727 0.00008 0.00047 0.00038 0.00226 0.19953 D34 2.50194 -0.00991 -0.02133 -0.10934 -0.13187 2.37007 D35 0.43105 -0.00755 -0.01345 -0.08878 -0.10148 0.32957 D36 -1.60644 -0.00843 -0.01210 -0.11030 -0.12184 -1.72827 D37 2.98034 0.00154 -0.00577 0.00147 -0.00404 2.97630 D38 -1.19306 0.00201 -0.00819 0.01317 0.00591 -1.18715 D39 0.69889 0.00700 -0.00077 0.04837 0.04775 0.74664 D40 0.87277 -0.00283 -0.00583 -0.03495 -0.03970 0.83307 D41 2.98255 -0.00237 -0.00825 -0.02325 -0.02974 2.95281 D42 -1.40868 0.00263 -0.00083 0.01194 0.01209 -1.39659 D43 -1.25602 -0.00010 -0.00689 -0.00977 -0.01773 -1.27375 D44 0.85376 0.00036 -0.00931 0.00192 -0.00778 0.84599 D45 2.74572 0.00536 -0.00189 0.03712 0.03406 2.77977 D46 -0.72472 0.00448 0.00643 0.07683 0.08416 -0.64056 D47 -2.83437 0.00331 0.01111 0.08598 0.10030 -2.73407 D48 1.24480 0.00780 0.01087 0.12354 0.13868 1.38349 D49 -1.46599 0.00261 0.00844 0.03316 0.04098 -1.42500 D50 2.75627 0.00421 0.00996 0.04769 0.05682 2.81309 D51 0.71067 0.00332 0.01562 0.04255 0.05718 0.76785 D52 0.65627 0.00268 0.00738 0.04153 0.04876 0.70503 D53 -1.40467 0.00427 0.00890 0.05606 0.06461 -1.34006 D54 2.83292 0.00339 0.01457 0.05091 0.06496 2.89788 D55 2.87267 -0.00156 0.00110 0.00597 0.00756 2.88023 D56 0.81174 0.00003 0.00262 0.02050 0.02340 0.83514 D57 -1.23386 -0.00085 0.00829 0.01535 0.02376 -1.21010 D58 2.00494 0.00467 0.00528 0.03647 0.04186 2.04680 D59 -1.12892 0.00409 0.00606 0.03060 0.03699 -1.09193 D60 -0.16154 0.00311 0.00534 0.04235 0.04730 -0.11424 D61 2.98779 0.00254 0.00613 0.03647 0.04242 3.03021 D62 -2.22950 -0.00203 0.00783 0.02127 0.02908 -2.20042 D63 0.91983 -0.00261 0.00861 0.01540 0.02421 0.94404 D64 -0.89644 0.00900 0.01110 0.12801 0.14303 -0.75341 D65 1.07034 0.01232 0.01587 0.15896 0.17349 1.24382 D66 -2.97404 0.01074 0.02251 0.13838 0.16187 -2.81217 D67 1.02182 -0.00756 -0.01986 -0.13338 -0.15141 0.87041 D68 -1.06000 -0.00269 -0.01265 -0.10906 -0.12072 -1.18072 D69 3.03810 -0.00383 -0.00986 -0.09395 -0.10603 2.93207 D70 0.42956 -0.00051 -0.00775 -0.03142 -0.03988 0.38968 D71 -1.65735 -0.00046 -0.00658 -0.02178 -0.02849 -1.68585 D72 2.54365 0.00055 -0.00648 -0.01497 -0.02157 2.52209 D73 2.60830 -0.00090 -0.00362 -0.02723 -0.03151 2.57679 D74 0.52139 -0.00085 -0.00245 -0.01759 -0.02013 0.50126 D75 -1.56079 0.00017 -0.00235 -0.01078 -0.01320 -1.57399 D76 -1.61260 -0.00185 -0.00486 -0.03688 -0.04227 -1.65487 D77 2.58367 -0.00180 -0.00369 -0.02724 -0.03089 2.55278 D78 0.50149 -0.00078 -0.00359 -0.02043 -0.02396 0.47753 D79 0.22458 -0.00238 -0.01057 -0.04873 -0.05955 0.16503 D80 -2.84008 -0.00143 -0.00908 -0.04970 -0.05898 -2.89906 D81 -2.90881 -0.00294 -0.00973 -0.05472 -0.06461 -2.97342 D82 0.30971 -0.00199 -0.00824 -0.05569 -0.06404 0.24567 Item Value Threshold Converged? Maximum Force 0.073712 0.000450 NO RMS Force 0.007574 0.000300 NO Maximum Displacement 0.484302 0.001800 NO RMS Displacement 0.108986 0.001200 NO Predicted change in Energy=-3.169986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945387 0.098073 0.247909 2 6 0 0.601479 -0.056049 0.199584 3 6 0 1.273880 1.373244 0.248290 4 6 0 0.264483 2.391623 0.801309 5 1 0 2.212370 1.351604 0.863515 6 1 0 0.997074 -0.694810 1.018188 7 1 0 0.760899 3.353214 1.001601 8 1 0 -1.411941 -0.843813 -0.078570 9 8 0 1.010835 -0.579869 -1.088911 10 8 0 1.733674 1.567055 -1.134241 11 6 0 2.153397 0.212197 -1.482797 12 1 0 3.040729 -0.023658 -0.869144 13 1 0 2.329668 0.130265 -2.553734 14 6 0 -0.914683 2.615535 -0.203016 15 1 0 -0.654949 3.327857 -1.005369 16 1 0 -1.764961 3.067517 0.354783 17 6 0 -1.366574 1.237127 -0.741673 18 1 0 -0.892448 1.014552 -1.721091 19 1 0 -2.462555 1.240144 -0.891093 20 6 0 -0.428787 1.716785 1.978079 21 1 0 -0.309240 2.151495 2.957812 22 6 0 -1.156283 0.585798 1.665519 23 1 0 -1.876653 0.092967 2.298918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555276 0.000000 3 C 2.559532 1.580308 0.000000 4 C 2.651492 2.542978 1.536818 0.000000 5 H 3.452786 2.239924 1.122378 2.209021 0.000000 6 H 2.234983 1.111136 2.224008 3.179590 2.385095 7 H 3.751720 3.505956 2.179659 1.100547 2.476345 8 H 1.100641 2.179863 3.497973 3.748684 4.340853 9 O 2.464446 1.449890 2.381586 3.599964 2.997706 10 O 3.353448 2.386509 1.469818 2.566084 2.065574 11 C 3.551173 2.304520 2.262353 3.678999 2.609004 12 H 4.141466 2.663300 2.514308 4.041229 2.362124 13 H 4.310014 3.256088 3.242071 4.542581 3.630842 14 C 2.557712 3.098096 2.556712 1.565005 3.537439 15 H 3.476574 3.805437 3.018701 2.232930 3.952192 16 H 3.082324 3.921835 3.480870 2.185146 4.361459 17 C 1.566561 2.536041 2.823217 2.524679 3.924101 18 H 2.172486 2.658383 2.949593 3.097954 4.053848 19 H 2.214374 3.501143 3.908562 3.409819 4.994596 20 C 2.424993 2.714302 2.451380 1.523423 2.889865 21 H 3.459017 3.648353 3.233180 2.244398 3.374081 22 C 1.513926 2.377112 2.921353 2.454881 3.546476 23 H 2.252537 3.251237 3.971151 3.480103 4.512721 6 7 8 9 10 6 H 0.000000 7 H 4.054942 0.000000 8 H 2.651119 4.847994 0.000000 9 O 2.110277 4.461150 2.638238 0.000000 10 O 3.208047 2.949318 4.101417 2.265797 0.000000 11 C 2.900806 4.239962 3.974751 1.444979 1.460582 12 H 2.861641 4.483367 4.596077 2.116161 2.075822 13 H 3.900665 5.048648 4.590741 2.095070 2.105834 14 C 4.013047 2.191540 3.497120 3.834454 2.996712 15 H 4.796438 2.456257 4.339911 4.248781 2.970278 16 H 4.714239 2.622968 3.951066 4.805489 4.087667 17 C 3.523681 3.470298 2.184508 3.012329 3.142372 18 H 3.741105 3.951702 2.534023 2.562092 2.747029 19 H 4.399822 4.293951 2.471207 3.926324 4.215961 20 C 2.961462 2.246500 3.428273 4.093111 3.792781 21 H 3.683755 2.532999 4.405387 5.057560 4.610853 22 C 2.587652 3.431467 2.269581 3.693517 4.141663 23 H 3.243326 4.389638 2.597299 4.501964 5.195573 11 12 13 14 15 11 C 0.000000 12 H 1.104335 0.000000 13 H 1.088435 1.834978 0.000000 14 C 4.102071 4.801495 4.714685 0.000000 15 H 4.221621 4.990917 4.640040 1.103917 0.000000 16 H 5.184890 5.843630 5.818325 1.112834 1.774800 17 C 3.740314 4.585864 4.262736 1.547374 2.224208 18 H 3.158754 4.156149 3.443441 2.206398 2.433114 19 H 4.765900 5.646575 5.192457 2.181985 2.763882 20 C 4.572649 4.813871 5.537458 2.408531 3.398185 21 H 5.435482 5.531651 6.436330 3.251574 4.148511 22 C 4.583171 4.940735 5.491945 2.769410 3.860553 23 H 5.527828 5.850714 6.422052 3.680817 4.782822 16 17 18 19 20 16 H 0.000000 17 C 2.170542 0.000000 18 H 3.047162 1.110674 0.000000 19 H 2.319081 1.106124 1.790259 0.000000 20 C 2.498985 2.916601 3.793675 3.549020 0.000000 21 H 3.119933 3.954771 4.850248 4.503487 1.078490 22 C 2.871837 2.502604 3.423824 2.944619 1.380607 23 H 3.555290 3.288537 4.240101 3.440271 2.199100 21 22 23 21 H 0.000000 22 C 2.199752 0.000000 23 H 2.669919 1.078429 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694250 1.309121 0.291123 2 6 0 0.512245 0.852546 -0.577665 3 6 0 0.489223 -0.720830 -0.723714 4 6 0 -0.919617 -1.241311 -0.398017 5 1 0 0.812200 -1.030469 -1.753055 6 1 0 0.527437 1.331254 -1.580278 7 1 0 -1.003051 -2.308081 -0.655396 8 1 0 -0.520433 2.339656 0.636370 9 8 0 1.756265 1.110282 0.121022 10 8 0 1.583457 -1.148588 0.159484 11 6 0 2.554950 -0.080237 -0.059897 12 1 0 2.914061 -0.172886 -1.100094 13 1 0 3.350124 -0.128467 0.681764 14 6 0 -1.253856 -1.045559 1.118296 15 1 0 -0.826781 -1.843710 1.750116 16 1 0 -2.358284 -1.105277 1.241066 17 6 0 -0.795149 0.370443 1.541250 18 1 0 0.209678 0.341784 2.013584 19 1 0 -1.504452 0.782192 2.283451 20 6 0 -1.898299 -0.291135 -1.076370 21 1 0 -2.543056 -0.686661 -1.845129 22 6 0 -1.858729 1.014894 -0.630502 23 1 0 -2.594336 1.779520 -0.823470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0365220 1.1302777 1.0297677 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.7591355298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.010568 -0.021920 -0.008073 Ang= 2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.896790431772E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9976 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007675159 0.011190602 -0.005482350 2 6 0.002711228 0.008092677 -0.002804653 3 6 0.006603028 -0.006136080 0.005215432 4 6 -0.009147277 -0.003063528 -0.014564576 5 1 -0.005818889 0.002477590 -0.000992967 6 1 -0.001979660 -0.003353565 -0.007026246 7 1 0.000188623 0.001026983 0.005744303 8 1 -0.004409028 -0.001827827 0.006838848 9 8 0.007511531 -0.004741532 0.002092395 10 8 0.000182379 -0.006204045 0.009702440 11 6 -0.003623176 0.010951219 0.000760433 12 1 -0.000345113 -0.004986944 -0.002331939 13 1 -0.006589137 0.001525348 -0.001289565 14 6 -0.000077582 -0.004715177 0.000513304 15 1 0.002296280 -0.004991704 0.000819750 16 1 0.002543933 0.002250616 -0.002642614 17 6 0.000141855 -0.000149185 0.002339450 18 1 -0.000553981 0.002164149 0.000918043 19 1 0.002924790 -0.002038942 0.000335346 20 6 -0.015456423 -0.030350804 -0.004713163 21 1 -0.005093214 -0.000101882 -0.001583244 22 6 0.014715025 0.033953189 0.006453419 23 1 0.005599650 -0.000971160 0.001698155 ------------------------------------------------------------------- Cartesian Forces: Max 0.033953189 RMS 0.007706658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034362165 RMS 0.003917122 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.41D-02 DEPred=-3.17D-02 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 1.4270D+00 2.0704D+00 Trust test= 7.62D-01 RLast= 6.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00241 0.00597 0.00827 0.01031 Eigenvalues --- 0.02028 0.02089 0.02756 0.03269 0.03655 Eigenvalues --- 0.04253 0.04447 0.04575 0.04919 0.04947 Eigenvalues --- 0.05211 0.05312 0.05658 0.06533 0.06985 Eigenvalues --- 0.07496 0.07826 0.07950 0.08045 0.08345 Eigenvalues --- 0.08619 0.09151 0.09792 0.10237 0.10602 Eigenvalues --- 0.10904 0.11381 0.11938 0.15752 0.15984 Eigenvalues --- 0.16273 0.18305 0.19954 0.21255 0.21368 Eigenvalues --- 0.23121 0.25509 0.26511 0.26992 0.27999 Eigenvalues --- 0.29518 0.30282 0.30919 0.31384 0.31443 Eigenvalues --- 0.31475 0.31555 0.32818 0.36638 0.37211 Eigenvalues --- 0.37215 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38167 0.50969 0.63679 RFO step: Lambda=-2.10025014D-02 EMin= 2.34108596D-03 Quartic linear search produced a step of 0.22925. Iteration 1 RMS(Cart)= 0.10469524 RMS(Int)= 0.00673079 Iteration 2 RMS(Cart)= 0.00878723 RMS(Int)= 0.00101953 Iteration 3 RMS(Cart)= 0.00004096 RMS(Int)= 0.00101902 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93905 -0.00326 0.00619 -0.00565 0.00026 2.93930 R2 2.07991 0.00140 -0.00041 0.00484 0.00443 2.08434 R3 2.96037 -0.00608 0.00356 -0.02149 -0.01773 2.94265 R4 2.86091 0.00255 -0.00627 0.01230 0.00570 2.86660 R5 2.98635 -0.01055 0.01505 -0.01834 -0.00298 2.98337 R6 2.09974 -0.00395 -0.00147 -0.01313 -0.01460 2.08514 R7 2.73989 -0.00029 -0.00198 -0.00362 -0.00517 2.73472 R8 2.90416 -0.00289 0.00184 -0.00357 -0.00153 2.90263 R9 2.12099 -0.00546 -0.00134 -0.01834 -0.01968 2.10130 R10 2.77755 -0.00878 -0.00136 -0.02536 -0.02692 2.75063 R11 2.07973 0.00203 -0.00033 0.00693 0.00660 2.08633 R12 2.95743 -0.00728 0.00453 -0.01669 -0.01162 2.94581 R13 2.87885 0.00239 -0.00877 0.00243 -0.00659 2.87226 R14 2.73061 -0.00330 0.00838 -0.00534 0.00270 2.73332 R15 2.76010 -0.00438 -0.00657 -0.02264 -0.02968 2.73042 R16 2.08689 -0.00051 0.00310 -0.00044 0.00265 2.08954 R17 2.05684 0.00009 0.00169 -0.00028 0.00140 2.05825 R18 2.08610 -0.00328 0.00106 -0.00948 -0.00842 2.07768 R19 2.10295 -0.00235 0.00259 -0.00611 -0.00352 2.09943 R20 2.92411 -0.00961 0.00516 -0.02517 -0.01922 2.90490 R21 2.09887 -0.00148 0.00239 -0.00412 -0.00173 2.09714 R22 2.09027 -0.00295 0.00176 -0.00812 -0.00636 2.08391 R23 2.03805 -0.00204 0.00399 -0.00231 0.00168 2.03974 R24 2.60897 -0.03436 0.03602 -0.10387 -0.06859 2.54038 R25 2.03794 -0.00230 0.00386 -0.00312 0.00074 2.03867 A1 1.90454 -0.00046 0.00187 0.00600 0.00915 1.91369 A2 1.89635 0.00049 -0.00931 -0.01908 -0.03101 1.86534 A3 1.77172 0.00097 0.00798 0.03248 0.04137 1.81309 A4 1.89746 -0.00039 0.00246 0.00507 0.00839 1.90585 A5 2.08794 -0.00075 -0.01127 -0.03970 -0.05159 2.03634 A6 1.89632 0.00032 0.00761 0.01620 0.02445 1.92077 A7 1.90986 -0.00269 -0.00279 -0.01547 -0.02019 1.88967 A8 1.96945 0.00093 0.00261 -0.00321 0.00036 1.96981 A9 1.92221 -0.00128 -0.00452 -0.02005 -0.02321 1.89900 A10 1.92383 0.00003 0.00408 0.01968 0.02471 1.94853 A11 1.80700 0.00280 -0.00275 0.02554 0.02136 1.82837 A12 1.92464 0.00030 0.00301 -0.00428 -0.00219 1.92245 A13 1.90811 0.00020 0.00361 0.01001 0.01172 1.91983 A14 1.93396 -0.00031 0.00495 0.01855 0.02369 1.95765 A15 1.79607 0.00012 0.00868 -0.00752 -0.00168 1.79438 A16 1.94414 0.00150 -0.00072 0.01778 0.01689 1.96102 A17 2.04493 -0.00368 -0.02616 -0.06385 -0.08867 1.95626 A18 1.83026 0.00213 0.01200 0.02588 0.03755 1.86781 A19 1.92646 0.00003 0.00317 0.00179 0.00556 1.93203 A20 1.93774 -0.00024 -0.00778 -0.01605 -0.02485 1.91289 A21 1.85805 0.00009 0.00532 0.01261 0.01802 1.87607 A22 1.90884 0.00024 0.00417 0.00930 0.01434 1.92318 A23 2.03950 -0.00056 -0.01412 -0.02816 -0.04268 1.99682 A24 1.78873 0.00046 0.00877 0.02054 0.02970 1.81843 A25 1.84155 -0.00270 0.01089 0.00922 0.01482 1.85637 A26 1.76405 0.00310 0.00900 0.05566 0.06052 1.82456 A27 1.78871 0.00048 0.01655 0.02097 0.03255 1.82126 A28 1.94636 -0.00316 -0.01392 -0.02247 -0.03666 1.90970 A29 1.93371 -0.00246 0.00587 -0.03907 -0.03147 1.90224 A30 1.87172 0.00353 0.00285 0.04095 0.04568 1.91740 A31 1.92962 -0.00043 -0.01336 -0.01424 -0.02667 1.90295 A32 1.98290 0.00209 0.00265 0.01669 0.01867 2.00158 A33 1.96219 0.00035 -0.00027 -0.00679 -0.00671 1.95548 A34 1.88824 -0.00096 0.00048 -0.00162 -0.00084 1.88740 A35 1.89229 0.00008 0.00045 0.00334 0.00254 1.89483 A36 1.85668 0.00024 -0.00307 0.00317 -0.00009 1.85660 A37 1.97198 0.00019 0.00278 -0.00918 -0.00608 1.96589 A38 1.88931 0.00002 -0.00049 0.01209 0.01198 1.90129 A39 1.92761 -0.00215 0.00301 -0.00740 -0.00565 1.92196 A40 1.87188 0.00021 -0.00254 -0.00187 -0.00411 1.86777 A41 1.93233 0.00109 0.00012 0.00466 0.00500 1.93733 A42 1.93994 0.00139 -0.00220 -0.00901 -0.01137 1.92857 A43 1.91129 -0.00004 0.00334 0.01433 0.01844 1.92973 A44 1.88010 -0.00042 -0.00192 -0.00095 -0.00299 1.87711 A45 2.06317 0.00188 -0.00422 0.01227 0.00827 2.07144 A46 2.01286 0.00110 -0.00318 -0.00298 -0.00694 2.00591 A47 2.20715 -0.00298 0.00740 -0.00922 -0.00159 2.20556 A48 1.98504 0.00328 -0.00232 0.01453 0.01108 1.99612 A49 2.08955 0.00007 -0.00577 0.00052 -0.00513 2.08442 A50 2.20605 -0.00330 0.00810 -0.01205 -0.00383 2.20222 D1 2.85438 0.00475 0.01655 0.08963 0.10523 2.95961 D2 -1.27999 0.00347 0.02158 0.10143 0.12245 -1.15754 D3 0.87904 0.00357 0.02402 0.07848 0.10283 0.98188 D4 0.78807 0.00521 0.01790 0.09112 0.10787 0.89593 D5 2.93688 0.00393 0.02293 0.10291 0.12509 3.06197 D6 -1.18727 0.00403 0.02538 0.07996 0.10547 -1.08180 D7 -1.20871 0.00421 0.00892 0.06511 0.07372 -1.13499 D8 0.94010 0.00293 0.01396 0.07690 0.09094 1.03104 D9 3.09913 0.00303 0.01640 0.05395 0.07133 -3.11273 D10 -1.22240 -0.00309 -0.00519 -0.02466 -0.02881 -1.25121 D11 0.89404 -0.00252 -0.00767 -0.04117 -0.04838 0.84566 D12 2.94079 -0.00231 -0.01142 -0.04087 -0.05166 2.88913 D13 2.99000 -0.00259 -0.00353 -0.02385 -0.02681 2.96319 D14 -1.17675 -0.00202 -0.00601 -0.04037 -0.04639 -1.22313 D15 0.87001 -0.00182 -0.00976 -0.04007 -0.04967 0.82034 D16 0.69132 -0.00157 0.00349 0.01161 0.01551 0.70683 D17 2.80776 -0.00100 0.00102 -0.00491 -0.00407 2.80369 D18 -1.42867 -0.00079 -0.00274 -0.00461 -0.00735 -1.43602 D19 0.95761 0.00125 0.00865 0.02387 0.03203 0.98965 D20 -2.25580 0.00187 0.00919 0.06553 0.07439 -2.18141 D21 3.05251 0.00099 0.01116 0.03432 0.04514 3.09765 D22 -0.16090 0.00161 0.01170 0.07598 0.08749 -0.07340 D23 -1.03919 0.00012 0.01277 0.02411 0.03718 -1.00201 D24 2.03059 0.00075 0.01332 0.06577 0.07953 2.11012 D25 0.33591 -0.00362 -0.01525 -0.08173 -0.09686 0.23906 D26 2.48520 -0.00180 -0.01061 -0.04010 -0.05001 2.43519 D27 -1.84962 0.00057 0.00860 -0.00696 0.00226 -1.84736 D28 -1.83971 -0.00296 -0.01941 -0.08041 -0.09995 -1.93966 D29 0.30958 -0.00114 -0.01478 -0.03879 -0.05310 0.25648 D30 2.25794 0.00122 0.00444 -0.00565 -0.00084 2.25711 D31 2.38507 -0.00485 -0.02333 -0.09855 -0.12184 2.26323 D32 -1.74884 -0.00303 -0.01870 -0.05692 -0.07499 -1.82382 D33 0.19953 -0.00066 0.00052 -0.02378 -0.02273 0.17681 D34 2.37007 -0.00395 -0.03023 -0.05292 -0.08545 2.28462 D35 0.32957 -0.00175 -0.02326 -0.03947 -0.06265 0.26693 D36 -1.72827 -0.00346 -0.02793 -0.07431 -0.10256 -1.83084 D37 2.97630 -0.00070 -0.00093 0.01782 0.01790 2.99420 D38 -1.18715 -0.00055 0.00136 0.02003 0.02306 -1.16409 D39 0.74664 -0.00008 0.01095 0.04317 0.05528 0.80192 D40 0.83307 -0.00144 -0.00910 -0.02449 -0.03309 0.79999 D41 2.95281 -0.00129 -0.00682 -0.02228 -0.02793 2.92488 D42 -1.39659 -0.00082 0.00277 0.00086 0.00430 -1.39229 D43 -1.27375 -0.00278 -0.00407 -0.02580 -0.03040 -1.30415 D44 0.84599 -0.00262 -0.00178 -0.02359 -0.02524 0.82075 D45 2.77977 -0.00215 0.00781 -0.00045 0.00698 2.78676 D46 -0.64056 0.00196 0.01929 0.06654 0.08658 -0.55399 D47 -2.73407 0.00368 0.02299 0.09519 0.11914 -2.61494 D48 1.38349 0.00248 0.03179 0.09389 0.12740 1.51089 D49 -1.42500 0.00187 0.00939 0.06224 0.07132 -1.35369 D50 2.81309 0.00197 0.01303 0.06332 0.07582 2.88891 D51 0.76785 0.00242 0.01311 0.04808 0.06067 0.82852 D52 0.70503 0.00190 0.01118 0.06024 0.07148 0.77650 D53 -1.34006 0.00201 0.01481 0.06132 0.07598 -1.26408 D54 2.89788 0.00245 0.01489 0.04608 0.06083 2.95871 D55 2.88023 0.00163 0.00173 0.04377 0.04601 2.92624 D56 0.83514 0.00173 0.00537 0.04485 0.05051 0.88565 D57 -1.21010 0.00218 0.00545 0.02961 0.03536 -1.17474 D58 2.04680 0.00086 0.00960 0.04794 0.05783 2.10463 D59 -1.09193 0.00029 0.00848 0.02253 0.03150 -1.06042 D60 -0.11424 0.00114 0.01084 0.05496 0.06578 -0.04846 D61 3.03021 0.00057 0.00973 0.02955 0.03946 3.06967 D62 -2.20042 0.00083 0.00667 0.04410 0.05100 -2.14942 D63 0.94404 0.00026 0.00555 0.01868 0.02467 0.96871 D64 -0.75341 0.00487 0.03279 0.09526 0.12782 -0.62559 D65 1.24382 0.00786 0.03977 0.14426 0.18160 1.42543 D66 -2.81217 0.00622 0.03711 0.11798 0.15572 -2.65644 D67 0.87041 -0.00269 -0.03471 -0.08999 -0.12511 0.74531 D68 -1.18072 -0.00080 -0.02767 -0.09132 -0.11969 -1.30041 D69 2.93207 -0.00547 -0.02431 -0.13032 -0.15640 2.77567 D70 0.38968 -0.00218 -0.00914 -0.04699 -0.05623 0.33346 D71 -1.68585 -0.00194 -0.00653 -0.03410 -0.04043 -1.72627 D72 2.52209 -0.00225 -0.00494 -0.03649 -0.04132 2.48076 D73 2.57679 -0.00153 -0.00722 -0.05978 -0.06727 2.50952 D74 0.50126 -0.00129 -0.00461 -0.04689 -0.05147 0.44979 D75 -1.57399 -0.00160 -0.00303 -0.04928 -0.05237 -1.62636 D76 -1.65487 -0.00110 -0.00969 -0.05344 -0.06323 -1.71810 D77 2.55278 -0.00087 -0.00708 -0.04056 -0.04743 2.50536 D78 0.47753 -0.00117 -0.00549 -0.04294 -0.04832 0.42921 D79 0.16503 -0.00118 -0.01365 -0.04328 -0.05698 0.10806 D80 -2.89906 -0.00205 -0.01352 -0.08895 -0.10268 -3.00174 D81 -2.97342 -0.00181 -0.01481 -0.07117 -0.08567 -3.05910 D82 0.24567 -0.00268 -0.01468 -0.11684 -0.13138 0.11429 Item Value Threshold Converged? Maximum Force 0.034362 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 0.541818 0.001800 NO RMS Displacement 0.105899 0.001200 NO Predicted change in Energy=-1.371239D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920088 0.098495 0.296862 2 6 0 0.623454 -0.081431 0.230458 3 6 0 1.293518 1.342667 0.354352 4 6 0 0.258049 2.370418 0.834818 5 1 0 2.201181 1.324801 0.996450 6 1 0 1.006924 -0.779449 0.994156 7 1 0 0.744130 3.333420 1.069879 8 1 0 -1.415851 -0.849095 0.026922 9 8 0 0.982672 -0.543982 -1.092893 10 8 0 1.738893 1.609206 -1.005532 11 6 0 2.061676 0.307524 -1.543209 12 1 0 3.015858 -0.050128 -1.113931 13 1 0 2.042950 0.358001 -2.631056 14 6 0 -0.829004 2.570609 -0.264394 15 1 0 -0.473283 3.210310 -1.084794 16 1 0 -1.691316 3.100037 0.194277 17 6 0 -1.293645 1.188369 -0.750727 18 1 0 -0.782278 0.917445 -1.697652 19 1 0 -2.378631 1.191653 -0.947875 20 6 0 -0.497867 1.748089 1.997360 21 1 0 -0.473715 2.243877 2.955836 22 6 0 -1.165698 0.619914 1.700041 23 1 0 -1.853902 0.098103 2.346522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555412 0.000000 3 C 2.539945 1.578731 0.000000 4 C 2.615155 2.551536 1.536007 0.000000 5 H 3.425721 2.247989 1.111962 2.212511 0.000000 6 H 2.229435 1.103410 2.234919 3.241584 2.419529 7 H 3.719128 3.518579 2.185613 1.104038 2.482527 8 H 1.102986 2.188493 3.500245 3.717513 4.329980 9 O 2.442272 1.447152 2.398039 3.568596 3.056545 10 O 3.323953 2.372790 1.455571 2.481780 2.074254 11 C 3.510053 2.316390 2.293976 3.628170 2.739377 12 H 4.183790 2.744441 2.657478 4.154778 2.647231 13 H 4.173684 3.224334 3.231698 4.387251 3.757464 14 C 2.536662 3.063957 2.528990 1.558855 3.510525 15 H 3.433948 3.710563 2.946323 2.219273 3.878077 16 H 3.100737 3.934617 3.467450 2.177765 4.352755 17 C 1.557181 2.500077 2.817520 2.513752 3.909610 18 H 2.160500 2.586783 2.949655 3.099486 4.040439 19 H 2.207195 3.467236 3.899138 3.394047 4.977228 20 C 2.406475 2.779649 2.464326 1.519936 2.909614 21 H 3.445584 3.746802 3.271546 2.247267 3.440779 22 C 1.516941 2.419220 2.894995 2.416595 3.511094 23 H 2.252357 3.263013 3.927332 3.450942 4.446479 6 7 8 9 10 6 H 0.000000 7 H 4.121952 0.000000 8 H 2.609643 4.821484 0.000000 9 O 2.100431 4.446204 2.664581 0.000000 10 O 3.200032 2.875726 4.130571 2.283796 0.000000 11 C 2.955036 4.209538 3.987013 1.446408 1.444875 12 H 3.001958 4.623654 4.645421 2.092410 2.096612 13 H 3.938185 4.923105 4.526061 2.074538 2.073714 14 C 4.022123 2.199299 3.481901 3.697196 2.840366 15 H 4.736161 2.477875 4.313134 4.026733 2.731948 16 H 4.792778 2.598565 3.962264 4.699563 3.927907 17 C 3.494216 3.473957 2.184246 2.880926 3.072184 18 H 3.650552 3.978201 2.548771 2.369926 2.704416 19 H 4.372495 4.290702 2.458013 3.785739 4.139043 20 C 3.107935 2.217217 3.386840 4.122530 3.746965 21 H 3.896278 2.495412 4.362641 5.126932 4.581580 22 C 2.678951 3.377523 2.240512 3.710880 4.090902 23 H 3.283796 4.341297 2.543545 4.504220 5.140805 11 12 13 14 15 11 C 0.000000 12 H 1.105739 0.000000 13 H 1.089178 1.847915 0.000000 14 C 3.887538 4.730005 4.329531 0.000000 15 H 3.881022 4.775501 4.105852 1.099459 0.000000 16 H 4.990184 5.813126 5.426417 1.110970 1.769685 17 C 3.558383 4.498623 3.918929 1.537205 2.207451 18 H 2.912718 3.962672 3.027562 2.188461 2.393387 19 H 4.566446 5.538060 4.804004 2.184035 2.779222 20 C 4.600230 5.025931 5.459883 2.429346 3.411505 21 H 5.515349 5.831173 6.411200 3.256204 4.154597 22 C 4.586088 5.084566 5.396519 2.788831 3.865862 23 H 5.523189 5.975891 6.326870 3.739062 4.833826 16 17 18 19 20 16 H 0.000000 17 C 2.169251 0.000000 18 H 3.028110 1.109758 0.000000 19 H 2.327840 1.102757 1.784853 0.000000 20 C 2.550135 2.915224 3.797890 3.538544 0.000000 21 H 3.137159 3.940177 4.848668 4.469321 1.079382 22 C 2.948662 2.519082 3.432179 2.968088 1.344312 23 H 3.697324 3.330994 4.263220 3.510590 2.164070 21 22 23 21 H 0.000000 22 C 2.166360 0.000000 23 H 2.623076 1.078818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698736 1.303441 0.250848 2 6 0 0.493471 0.865831 -0.647174 3 6 0 0.438186 -0.703170 -0.813219 4 6 0 -0.924235 -1.233568 -0.342256 5 1 0 0.681790 -1.024193 -1.849589 6 1 0 0.504867 1.378317 -1.624282 7 1 0 -1.033673 -2.303571 -0.591288 8 1 0 -0.579047 2.362147 0.536145 9 8 0 1.729196 1.118109 0.062465 10 8 0 1.526697 -1.156582 0.040156 11 6 0 2.507313 -0.097704 -0.029351 12 1 0 3.025865 -0.129450 -1.005444 13 1 0 3.164089 -0.164445 0.836962 14 6 0 -1.064453 -1.022061 1.195805 15 1 0 -0.498039 -1.770385 1.768515 16 1 0 -2.132410 -1.161749 1.468217 17 6 0 -0.648376 0.419161 1.531600 18 1 0 0.396933 0.445273 1.903367 19 1 0 -1.293557 0.833992 2.323894 20 6 0 -1.995380 -0.336597 -0.940836 21 1 0 -2.740007 -0.778131 -1.585540 22 6 0 -1.923013 0.954717 -0.574167 23 1 0 -2.652630 1.719684 -0.789418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0531107 1.1576467 1.0518957 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5365345750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.009382 -0.023014 -0.004051 Ang= 2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.103293900644 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003650154 0.001704631 -0.003614062 2 6 -0.000966941 0.008227603 0.002469694 3 6 0.003441793 -0.008424893 0.003473492 4 6 -0.003968490 0.003480648 -0.007395701 5 1 -0.002448037 0.000966201 -0.001086827 6 1 0.000024315 -0.003461906 -0.004688697 7 1 0.000222369 0.000793399 0.002398946 8 1 -0.002797714 -0.001369062 0.004527675 9 8 0.005944179 -0.001784136 0.002467876 10 8 0.004786884 -0.002433389 0.001769524 11 6 -0.000964914 0.002301761 0.002038712 12 1 -0.001673953 0.000181890 -0.001711992 13 1 -0.003145589 0.001352114 -0.001708566 14 6 -0.003072728 0.001470968 0.004280988 15 1 0.002898083 -0.002518410 -0.000762280 16 1 0.001607602 0.001832348 -0.001987185 17 6 -0.003066621 -0.001612948 0.000453379 18 1 -0.001203911 0.001367975 -0.001501064 19 1 0.001102268 -0.001080566 0.000572524 20 6 0.001348062 -0.001408438 0.002598847 21 1 -0.001930860 0.000376131 -0.000958562 22 6 -0.001987727 0.001283396 -0.002129992 23 1 0.002201774 -0.001245317 0.000493272 ------------------------------------------------------------------- Cartesian Forces: Max 0.008424893 RMS 0.002887529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003450902 RMS 0.001149598 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.36D-02 DEPred=-1.37D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 2.4000D+00 2.1710D+00 Trust test= 9.93D-01 RLast= 7.24D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00250 0.00565 0.00831 0.00961 Eigenvalues --- 0.01758 0.02074 0.02662 0.03284 0.03665 Eigenvalues --- 0.04270 0.04422 0.04605 0.04949 0.05057 Eigenvalues --- 0.05255 0.05331 0.05778 0.06450 0.07199 Eigenvalues --- 0.07515 0.07835 0.07976 0.08009 0.08265 Eigenvalues --- 0.08654 0.09283 0.09624 0.10076 0.10640 Eigenvalues --- 0.11076 0.11646 0.12063 0.15868 0.15938 Eigenvalues --- 0.16104 0.18495 0.20140 0.21329 0.21546 Eigenvalues --- 0.23452 0.25558 0.26778 0.27033 0.27960 Eigenvalues --- 0.29699 0.30505 0.31019 0.31377 0.31423 Eigenvalues --- 0.31457 0.31478 0.32797 0.36617 0.37158 Eigenvalues --- 0.37220 0.37230 0.37230 0.37230 0.37248 Eigenvalues --- 0.38351 0.50983 0.64716 RFO step: Lambda=-4.31471209D-03 EMin= 2.33160180D-03 Quartic linear search produced a step of 0.53920. Iteration 1 RMS(Cart)= 0.07519878 RMS(Int)= 0.00374929 Iteration 2 RMS(Cart)= 0.00474775 RMS(Int)= 0.00097864 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00097860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93930 0.00171 0.00014 0.00792 0.00774 2.94705 R2 2.08434 0.00133 0.00239 0.00468 0.00707 2.09141 R3 2.94265 0.00053 -0.00956 0.00641 -0.00294 2.93971 R4 2.86660 -0.00121 0.00307 -0.00922 -0.00619 2.86041 R5 2.98337 -0.00338 -0.00161 -0.01702 -0.01925 2.96412 R6 2.08514 -0.00105 -0.00787 -0.00035 -0.00823 2.07692 R7 2.73472 -0.00011 -0.00279 -0.00269 -0.00510 2.72962 R8 2.90263 0.00345 -0.00083 0.01725 0.01640 2.91903 R9 2.10130 -0.00264 -0.01061 -0.00619 -0.01680 2.08450 R10 2.75063 -0.00075 -0.01452 0.00613 -0.00878 2.74185 R11 2.08633 0.00130 0.00356 0.00391 0.00747 2.09380 R12 2.94581 -0.00124 -0.00627 0.00216 -0.00390 2.94190 R13 2.87226 0.00142 -0.00355 0.01078 0.00732 2.87959 R14 2.73332 -0.00159 0.00146 -0.00404 -0.00236 2.73096 R15 2.73042 -0.00325 -0.01600 -0.01164 -0.02784 2.70258 R16 2.08954 -0.00217 0.00143 -0.00896 -0.00752 2.08202 R17 2.05825 0.00182 0.00076 0.00633 0.00708 2.06533 R18 2.07768 0.00004 -0.00454 0.00274 -0.00180 2.07588 R19 2.09943 -0.00120 -0.00190 -0.00334 -0.00524 2.09419 R20 2.90490 0.00139 -0.01036 0.01642 0.00649 2.91139 R21 2.09714 0.00039 -0.00093 0.00211 0.00118 2.09832 R22 2.08391 -0.00119 -0.00343 -0.00258 -0.00601 2.07790 R23 2.03974 -0.00072 0.00091 -0.00214 -0.00124 2.03850 R24 2.54038 -0.00031 -0.03698 0.02558 -0.01135 2.52903 R25 2.03867 -0.00051 0.00040 -0.00105 -0.00065 2.03802 A1 1.91369 0.00072 0.00494 0.01535 0.02111 1.93480 A2 1.86534 0.00046 -0.01672 0.02284 0.00441 1.86975 A3 1.81309 -0.00006 0.02231 -0.00809 0.01441 1.82750 A4 1.90585 0.00048 0.00453 0.01421 0.01884 1.92470 A5 2.03634 -0.00151 -0.02782 -0.02746 -0.05520 1.98115 A6 1.92077 0.00005 0.01318 -0.01309 -0.00005 1.92073 A7 1.88967 0.00066 -0.01089 0.01749 0.00416 1.89382 A8 1.96981 -0.00012 0.00019 -0.00253 -0.00172 1.96809 A9 1.89900 0.00030 -0.01251 0.01570 0.00480 1.90380 A10 1.94853 0.00058 0.01332 0.01276 0.02698 1.97551 A11 1.82837 -0.00040 0.01152 -0.00349 0.00706 1.83542 A12 1.92245 -0.00102 -0.00118 -0.03902 -0.04097 1.88149 A13 1.91983 0.00003 0.00632 0.00124 0.00507 1.92490 A14 1.95765 0.00041 0.01277 0.00082 0.01406 1.97171 A15 1.79438 0.00035 -0.00091 0.01053 0.00737 1.80176 A16 1.96102 0.00059 0.00911 0.00747 0.01654 1.97757 A17 1.95626 -0.00151 -0.04781 -0.00510 -0.05126 1.90499 A18 1.86781 0.00007 0.02025 -0.01540 0.00492 1.87273 A19 1.93203 0.00006 0.00300 -0.00416 -0.00071 1.93131 A20 1.91289 0.00093 -0.01340 0.01602 0.00165 1.91454 A21 1.87607 -0.00102 0.00972 -0.01479 -0.00542 1.87065 A22 1.92318 0.00023 0.00773 0.00497 0.01347 1.93665 A23 1.99682 -0.00020 -0.02301 0.00111 -0.02200 1.97482 A24 1.81843 0.00003 0.01601 -0.00239 0.01366 1.83209 A25 1.85637 0.00072 0.00799 0.01287 0.01644 1.87281 A26 1.82456 0.00089 0.03263 0.01044 0.03878 1.86334 A27 1.82126 0.00015 0.01755 0.00518 0.01847 1.83972 A28 1.90970 -0.00054 -0.01976 0.01159 -0.00806 1.90164 A29 1.90224 -0.00045 -0.01697 -0.00787 -0.02366 1.87858 A30 1.91740 0.00011 0.02463 -0.01076 0.01536 1.93276 A31 1.90295 -0.00058 -0.01438 -0.00580 -0.01953 1.88342 A32 2.00158 0.00120 0.01007 0.00744 0.01710 2.01868 A33 1.95548 -0.00030 -0.00362 -0.01742 -0.02049 1.93499 A34 1.88740 -0.00034 -0.00045 0.00486 0.00482 1.89222 A35 1.89483 0.00025 0.00137 0.01094 0.00974 1.90457 A36 1.85660 0.00026 -0.00005 0.00528 0.00503 1.86162 A37 1.96589 -0.00065 -0.00328 -0.01747 -0.02005 1.94584 A38 1.90129 0.00082 0.00646 0.01540 0.02237 1.92366 A39 1.92196 -0.00059 -0.00305 0.00444 -0.00076 1.92121 A40 1.86777 0.00063 -0.00222 0.00788 0.00630 1.87407 A41 1.93733 0.00020 0.00270 0.00057 0.00367 1.94100 A42 1.92857 -0.00061 -0.00613 -0.00982 -0.01583 1.91275 A43 1.92973 0.00087 0.00994 0.00608 0.01705 1.94678 A44 1.87711 -0.00052 -0.00161 -0.00961 -0.01144 1.86567 A45 2.07144 0.00079 0.00446 0.00233 0.00729 2.07873 A46 2.00591 -0.00056 -0.00374 -0.00081 -0.00580 2.00012 A47 2.20556 -0.00023 -0.00086 -0.00139 -0.00172 2.20383 A48 1.99612 0.00057 0.00597 0.00299 0.00716 2.00327 A49 2.08442 -0.00041 -0.00276 -0.00339 -0.00601 2.07841 A50 2.20222 -0.00014 -0.00206 0.00106 -0.00085 2.20137 D1 2.95961 0.00190 0.05674 0.05063 0.10690 3.06651 D2 -1.15754 0.00305 0.06602 0.07808 0.14367 -1.01387 D3 0.98188 0.00188 0.05545 0.03780 0.09398 1.07585 D4 0.89593 0.00068 0.05816 0.01253 0.06983 0.96576 D5 3.06197 0.00182 0.06745 0.03998 0.10660 -3.11461 D6 -1.08180 0.00066 0.05687 -0.00030 0.05690 -1.02490 D7 -1.13499 0.00046 0.03975 0.02129 0.06118 -1.07381 D8 1.03104 0.00160 0.04903 0.04874 0.09795 1.12900 D9 -3.11273 0.00043 0.03846 0.00847 0.04825 -3.06447 D10 -1.25121 0.00089 -0.01553 0.06267 0.04833 -1.20288 D11 0.84566 0.00020 -0.02609 0.05807 0.03259 0.87825 D12 2.88913 0.00005 -0.02786 0.05148 0.02455 2.91367 D13 2.96319 -0.00049 -0.01446 0.02405 0.00995 2.97313 D14 -1.22313 -0.00117 -0.02501 0.01945 -0.00579 -1.22892 D15 0.82034 -0.00132 -0.02678 0.01286 -0.01384 0.80650 D16 0.70683 0.00108 0.00836 0.05883 0.06747 0.77430 D17 2.80369 0.00039 -0.00219 0.05423 0.05173 2.85543 D18 -1.43602 0.00025 -0.00396 0.04764 0.04369 -1.39233 D19 0.98965 0.00037 0.01727 0.02013 0.03705 1.02670 D20 -2.18141 0.00088 0.04011 0.04286 0.08262 -2.09879 D21 3.09765 0.00036 0.02434 0.01749 0.04155 3.13921 D22 -0.07340 0.00086 0.04718 0.04022 0.08712 0.01372 D23 -1.00201 -0.00015 0.02004 0.00368 0.02453 -0.97748 D24 2.11012 0.00036 0.04288 0.02641 0.07010 2.18022 D25 0.23906 -0.00155 -0.05222 -0.04578 -0.09777 0.14129 D26 2.43519 -0.00045 -0.02696 -0.03444 -0.06091 2.37428 D27 -1.84736 0.00000 0.00122 -0.04620 -0.04463 -1.89200 D28 -1.93966 -0.00227 -0.05389 -0.06369 -0.11754 -2.05720 D29 0.25648 -0.00117 -0.02863 -0.05235 -0.08069 0.17579 D30 2.25711 -0.00071 -0.00045 -0.06410 -0.06441 2.19270 D31 2.26323 -0.00111 -0.06569 -0.02158 -0.08677 2.17646 D32 -1.82382 -0.00001 -0.04043 -0.01024 -0.04992 -1.87375 D33 0.17681 0.00045 -0.01225 -0.02199 -0.03364 0.14317 D34 2.28462 -0.00109 -0.04607 0.02235 -0.02618 2.25844 D35 0.26693 -0.00179 -0.03378 -0.00315 -0.03681 0.23011 D36 -1.83084 -0.00171 -0.05530 0.00398 -0.05142 -1.88225 D37 2.99420 0.00020 0.00965 0.02324 0.03380 3.02800 D38 -1.16409 0.00115 0.01243 0.03740 0.05137 -1.11272 D39 0.80192 0.00111 0.02981 0.03480 0.06534 0.86726 D40 0.79999 -0.00080 -0.01784 0.01566 -0.00175 0.79824 D41 2.92488 0.00015 -0.01506 0.02982 0.01582 2.94070 D42 -1.39229 0.00011 0.00232 0.02722 0.02979 -1.36250 D43 -1.30415 -0.00023 -0.01639 0.03394 0.01682 -1.28733 D44 0.82075 0.00072 -0.01361 0.04810 0.03439 0.85513 D45 2.78676 0.00068 0.00377 0.04549 0.04836 2.83512 D46 -0.55399 0.00054 0.04668 0.03682 0.08435 -0.46964 D47 -2.61494 0.00102 0.06424 0.03165 0.09795 -2.51699 D48 1.51089 0.00119 0.06869 0.03618 0.10597 1.61686 D49 -1.35369 0.00061 0.03845 0.05553 0.09369 -1.26000 D50 2.88891 0.00068 0.04088 0.05605 0.09630 2.98522 D51 0.82852 -0.00025 0.03271 0.02901 0.06118 0.88970 D52 0.77650 0.00144 0.03854 0.06409 0.10279 0.87929 D53 -1.26408 0.00151 0.04097 0.06462 0.10541 -1.15867 D54 2.95871 0.00058 0.03280 0.03758 0.07028 3.02899 D55 2.92624 0.00135 0.02481 0.06667 0.09218 3.01842 D56 0.88565 0.00142 0.02723 0.06719 0.09480 0.98045 D57 -1.17474 0.00049 0.01907 0.04015 0.05967 -1.11507 D58 2.10463 0.00011 0.03118 0.00869 0.04059 2.14522 D59 -1.06042 0.00011 0.01699 0.01442 0.03216 -1.02827 D60 -0.04846 0.00094 0.03547 0.02441 0.05985 0.01139 D61 3.06967 0.00094 0.02128 0.03014 0.05142 3.12109 D62 -2.14942 0.00074 0.02750 0.01928 0.04659 -2.10283 D63 0.96871 0.00074 0.01330 0.02501 0.03815 1.00686 D64 -0.62559 0.00231 0.06892 0.02671 0.09472 -0.53087 D65 1.42543 0.00226 0.09792 0.02244 0.11861 1.54404 D66 -2.65644 0.00311 0.08397 0.03433 0.11873 -2.53772 D67 0.74531 -0.00201 -0.06746 -0.04562 -0.11333 0.63197 D68 -1.30041 -0.00152 -0.06453 -0.05680 -0.12166 -1.42207 D69 2.77567 -0.00271 -0.08433 -0.05469 -0.14019 2.63548 D70 0.33346 -0.00095 -0.03032 -0.06756 -0.09771 0.23574 D71 -1.72627 -0.00099 -0.02180 -0.07398 -0.09536 -1.82163 D72 2.48076 -0.00051 -0.02228 -0.05965 -0.08174 2.39903 D73 2.50952 -0.00160 -0.03627 -0.09409 -0.13056 2.37896 D74 0.44979 -0.00164 -0.02775 -0.10051 -0.12820 0.32159 D75 -1.62636 -0.00117 -0.02824 -0.08618 -0.11458 -1.74094 D76 -1.71810 -0.00114 -0.03409 -0.08811 -0.12220 -1.84030 D77 2.50536 -0.00117 -0.02557 -0.09453 -0.11984 2.38551 D78 0.42921 -0.00070 -0.02606 -0.08020 -0.10622 0.32298 D79 0.10806 -0.00057 -0.03072 -0.03825 -0.06885 0.03921 D80 -3.00174 -0.00111 -0.05537 -0.06270 -0.11807 -3.11981 D81 -3.05910 -0.00056 -0.04620 -0.03195 -0.07786 -3.13696 D82 0.11429 -0.00110 -0.07084 -0.05640 -0.12708 -0.01279 Item Value Threshold Converged? Maximum Force 0.003451 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.330782 0.001800 NO RMS Displacement 0.075607 0.001200 NO Predicted change in Energy=-4.775216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913907 0.090726 0.318534 2 6 0 0.632745 -0.090731 0.234788 3 6 0 1.309720 1.310929 0.428155 4 6 0 0.255192 2.363360 0.836097 5 1 0 2.179436 1.279114 1.105908 6 1 0 1.009771 -0.853140 0.930855 7 1 0 0.741361 3.326755 1.087409 8 1 0 -1.434425 -0.863534 0.110473 9 8 0 0.988272 -0.500542 -1.103907 10 8 0 1.807444 1.625169 -0.898009 11 6 0 2.043007 0.377658 -1.556443 12 1 0 3.014743 -0.045168 -1.255082 13 1 0 1.906823 0.533044 -2.629662 14 6 0 -0.777860 2.544271 -0.314409 15 1 0 -0.329949 3.081237 -1.161615 16 1 0 -1.609482 3.175124 0.057785 17 6 0 -1.307555 1.161328 -0.739214 18 1 0 -0.841106 0.863578 -1.701876 19 1 0 -2.394787 1.178170 -0.902640 20 6 0 -0.543227 1.775468 1.993211 21 1 0 -0.588240 2.314106 2.926752 22 6 0 -1.163428 0.623037 1.713370 23 1 0 -1.790520 0.058895 2.385388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559510 0.000000 3 C 2.538785 1.568546 0.000000 4 C 2.607590 2.554737 1.544687 0.000000 5 H 3.406023 2.242227 1.103072 2.225107 0.000000 6 H 2.228533 1.099057 2.241846 3.305184 2.438292 7 H 3.715233 3.523914 2.195723 1.107993 2.502246 8 H 1.106726 2.210400 3.515614 3.714052 4.317618 9 O 2.447698 1.444455 2.394153 3.535952 3.077227 10 O 3.352647 2.368007 1.450926 2.441626 2.067320 11 C 3.513006 2.327388 2.312431 3.586579 2.814134 12 H 4.234268 2.809929 2.753068 4.217719 2.832972 13 H 4.104147 3.196473 3.211211 4.253167 3.819086 14 C 2.537520 3.038859 2.535848 1.556788 3.516180 15 H 3.387477 3.596957 2.889614 2.201952 3.832273 16 H 3.172590 3.965441 3.483409 2.177554 4.364552 17 C 1.555628 2.506211 2.869714 2.523621 3.946829 18 H 2.164407 2.614117 3.059936 3.145238 4.144876 19 H 2.206084 3.474162 3.938529 3.383825 4.996796 20 C 2.404226 2.820933 2.469536 1.523811 2.906298 21 H 3.442713 3.810606 3.294177 2.254914 3.470838 22 C 1.513665 2.433497 2.870790 2.410563 3.460375 23 H 2.245295 3.243406 3.874253 3.449028 4.345867 6 7 8 9 10 6 H 0.000000 7 H 4.191429 0.000000 8 H 2.578222 4.821511 0.000000 9 O 2.065199 4.417129 2.734218 0.000000 10 O 3.181673 2.823794 4.209560 2.287374 0.000000 11 C 2.961265 4.169102 4.051136 1.445160 1.430143 12 H 3.074256 4.693122 4.725416 2.082498 2.091672 13 H 3.924727 4.793719 4.541223 2.059116 2.049691 14 C 4.035928 2.210295 3.496389 3.607412 2.805199 15 H 4.653236 2.503216 4.289440 3.817090 2.599629 16 H 4.883611 2.570910 4.042794 4.648481 3.871859 17 C 3.495313 3.496238 2.199575 2.857558 3.153345 18 H 3.647484 4.043705 2.572849 2.359028 2.870722 19 H 4.367945 4.290936 2.473308 3.782020 4.225941 20 C 3.232644 2.208423 3.362034 4.137373 3.729263 21 H 4.070466 2.485252 4.329533 5.162736 4.565384 22 C 2.741209 3.366027 2.202864 3.718776 4.080398 23 H 3.284677 4.332906 2.480508 4.495535 5.116567 11 12 13 14 15 11 C 0.000000 12 H 1.101758 0.000000 13 H 1.092927 1.857763 0.000000 14 C 3.767513 4.687632 4.075899 0.000000 15 H 3.618860 4.579312 3.694807 1.098506 0.000000 16 H 4.875678 5.785962 5.154354 1.108196 1.770017 17 C 3.536703 4.517080 3.781635 1.540639 2.195493 18 H 2.928375 3.986604 2.919102 2.180320 2.339054 19 H 4.556567 5.557318 4.680026 2.196975 2.819981 20 C 4.608962 5.150269 5.377482 2.443609 3.421031 21 H 5.547282 6.002948 6.345964 3.254851 4.167727 22 C 4.586187 5.168686 5.319442 2.819874 3.873367 23 H 5.507774 6.029461 6.248671 3.806768 4.883549 16 17 18 19 20 16 H 0.000000 17 C 2.186720 0.000000 18 H 3.005005 1.110382 0.000000 19 H 2.350946 1.099575 1.775295 0.000000 20 C 2.615686 2.903018 3.817584 3.488695 0.000000 21 H 3.164689 3.909683 4.857177 4.383857 1.078728 22 C 3.074585 2.515094 3.438845 2.944134 1.338305 23 H 3.893763 3.348396 4.272544 3.525485 2.157815 21 22 23 21 H 0.000000 22 C 2.159364 0.000000 23 H 2.612380 1.078475 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731834 1.307952 0.182170 2 6 0 0.480709 0.857752 -0.689112 3 6 0 0.430026 -0.702223 -0.844819 4 6 0 -0.892289 -1.255305 -0.268936 5 1 0 0.631587 -1.038718 -1.875795 6 1 0 0.533167 1.387177 -1.650821 7 1 0 -0.987283 -2.338965 -0.479423 8 1 0 -0.691516 2.395848 0.381411 9 8 0 1.704352 1.126090 0.030014 10 8 0 1.534484 -1.154427 -0.019670 11 6 0 2.487330 -0.088482 0.014341 12 1 0 3.115509 -0.097692 -0.890742 13 1 0 3.024776 -0.148230 0.964116 14 6 0 -0.954729 -0.977678 1.261624 15 1 0 -0.255102 -1.626564 1.805854 16 1 0 -1.970989 -1.232754 1.622529 17 6 0 -0.657468 0.512308 1.516861 18 1 0 0.374100 0.623757 1.912328 19 1 0 -1.336318 0.936038 2.270970 20 6 0 -2.024115 -0.427691 -0.865616 21 1 0 -2.806672 -0.927633 -1.414541 22 6 0 -1.951291 0.883513 -0.607740 23 1 0 -2.659977 1.633558 -0.921276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443477 1.1639913 1.0575842 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7168367825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.020709 -0.005465 -0.009094 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.108532028711 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002384531 -0.001608198 -0.003473412 2 6 -0.005206595 0.004362379 0.002447401 3 6 -0.002541730 -0.003077720 0.000546812 4 6 -0.003471888 0.002062947 0.000046888 5 1 -0.000085397 0.001041358 0.001127288 6 1 0.000413334 -0.002674978 -0.000317447 7 1 -0.000509490 -0.000629908 -0.000144408 8 1 0.000304810 -0.000065671 0.000561026 9 8 0.003138696 -0.002293899 0.000201904 10 8 0.005417527 0.004482359 0.001145736 11 6 -0.001906833 -0.002864749 -0.002136406 12 1 -0.000375947 0.000598843 -0.000635650 13 1 -0.000479076 0.000747963 -0.001876364 14 6 -0.001782075 0.000732662 0.004305554 15 1 0.002475787 -0.000725452 -0.001550899 16 1 0.000887694 0.000136387 -0.001541597 17 6 0.000835405 -0.001561829 0.000726670 18 1 -0.001224717 0.000185776 -0.000886068 19 1 -0.000117313 -0.000029727 0.001544990 20 6 0.004585318 0.004209214 0.000611842 21 1 0.000115842 0.000118330 -0.000474995 22 6 -0.002125740 -0.003322677 -0.000157684 23 1 -0.000732142 0.000176589 -0.000071179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417527 RMS 0.002091474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004529848 RMS 0.000861826 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.24D-03 DEPred=-4.78D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 3.6511D+00 2.2209D+00 Trust test= 1.10D+00 RLast= 7.40D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00253 0.00511 0.00803 0.00852 Eigenvalues --- 0.01437 0.02140 0.02679 0.03248 0.03714 Eigenvalues --- 0.04198 0.04474 0.04574 0.04988 0.05043 Eigenvalues --- 0.05242 0.05292 0.05714 0.06629 0.07247 Eigenvalues --- 0.07635 0.07884 0.07944 0.08053 0.08298 Eigenvalues --- 0.08614 0.09252 0.09606 0.10038 0.10760 Eigenvalues --- 0.11156 0.11778 0.12089 0.15884 0.15976 Eigenvalues --- 0.16085 0.18574 0.20376 0.21396 0.21717 Eigenvalues --- 0.23743 0.26063 0.26851 0.27143 0.28017 Eigenvalues --- 0.29804 0.30928 0.31043 0.31398 0.31439 Eigenvalues --- 0.31473 0.31803 0.33121 0.36652 0.37106 Eigenvalues --- 0.37220 0.37230 0.37230 0.37233 0.37309 Eigenvalues --- 0.38510 0.51351 0.65161 RFO step: Lambda=-2.52976804D-03 EMin= 2.32136593D-03 Quartic linear search produced a step of 0.54389. Iteration 1 RMS(Cart)= 0.07052484 RMS(Int)= 0.00342749 Iteration 2 RMS(Cart)= 0.00430740 RMS(Int)= 0.00102704 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00102702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94705 -0.00197 0.00421 -0.01163 -0.00751 2.93954 R2 2.09141 -0.00019 0.00384 -0.00091 0.00293 2.09434 R3 2.93971 -0.00127 -0.00160 -0.01327 -0.01481 2.92490 R4 2.86041 0.00095 -0.00337 0.01700 0.01416 2.87457 R5 2.96412 0.00097 -0.01047 -0.00513 -0.01696 2.94716 R6 2.07692 0.00180 -0.00447 0.00781 0.00334 2.08026 R7 2.72962 0.00251 -0.00277 0.00960 0.00737 2.73699 R8 2.91903 0.00070 0.00892 -0.00191 0.00651 2.92554 R9 2.08450 0.00060 -0.00914 0.00240 -0.00674 2.07776 R10 2.74185 0.00306 -0.00477 0.00991 0.00437 2.74622 R11 2.09380 -0.00080 0.00406 -0.00339 0.00067 2.09447 R12 2.94190 -0.00160 -0.00212 -0.01043 -0.01266 2.92924 R13 2.87959 -0.00204 0.00398 -0.01088 -0.00665 2.87293 R14 2.73096 0.00054 -0.00128 -0.00304 -0.00347 2.72749 R15 2.70258 0.00323 -0.01514 0.01943 0.00420 2.70678 R16 2.08202 -0.00074 -0.00409 -0.00272 -0.00681 2.07521 R17 2.06533 0.00201 0.00385 0.00503 0.00889 2.07422 R18 2.07588 0.00185 -0.00098 0.00480 0.00382 2.07969 R19 2.09419 -0.00111 -0.00285 -0.00580 -0.00865 2.08554 R20 2.91139 0.00128 0.00353 -0.00158 0.00190 2.91329 R21 2.09832 0.00020 0.00064 -0.00163 -0.00099 2.09733 R22 2.07790 -0.00011 -0.00327 -0.00199 -0.00526 2.07263 R23 2.03850 -0.00036 -0.00067 -0.00104 -0.00171 2.03679 R24 2.52903 0.00453 -0.00617 0.00793 0.00268 2.53171 R25 2.03802 0.00029 -0.00035 0.00122 0.00087 2.03889 A1 1.93480 0.00016 0.01148 -0.00013 0.01179 1.94659 A2 1.86975 -0.00009 0.00240 0.00288 0.00466 1.87441 A3 1.82750 0.00004 0.00784 0.00728 0.01483 1.84233 A4 1.92470 0.00033 0.01025 -0.00083 0.00915 1.93384 A5 1.98115 0.00000 -0.03002 0.00557 -0.02422 1.95693 A6 1.92073 -0.00047 -0.00002 -0.01462 -0.01502 1.90570 A7 1.89382 0.00043 0.00226 0.00479 0.00487 1.89869 A8 1.96809 -0.00024 -0.00094 -0.00702 -0.00788 1.96021 A9 1.90380 0.00015 0.00261 -0.00120 0.00337 1.90717 A10 1.97551 0.00044 0.01467 0.00764 0.02335 1.99886 A11 1.83542 -0.00039 0.00384 0.00281 0.00541 1.84083 A12 1.88149 -0.00040 -0.02228 -0.00674 -0.02934 1.85214 A13 1.92490 0.00021 0.00275 0.00332 0.00435 1.92925 A14 1.97171 0.00041 0.00765 0.00216 0.01043 1.98214 A15 1.80176 0.00059 0.00401 0.01248 0.01460 1.81635 A16 1.97757 -0.00048 0.00900 -0.01154 -0.00221 1.97536 A17 1.90499 -0.00047 -0.02788 0.00221 -0.02393 1.88107 A18 1.87273 -0.00020 0.00268 -0.00663 -0.00404 1.86869 A19 1.93131 0.00023 -0.00039 -0.00224 -0.00215 1.92916 A20 1.91454 -0.00059 0.00090 -0.00779 -0.00761 1.90693 A21 1.87065 -0.00025 -0.00295 -0.00908 -0.01248 1.85817 A22 1.93665 0.00031 0.00733 -0.00122 0.00655 1.94320 A23 1.97482 -0.00038 -0.01196 0.00308 -0.00888 1.96595 A24 1.83209 0.00066 0.00743 0.01752 0.02472 1.85681 A25 1.87281 0.00121 0.00894 0.01246 0.01769 1.89050 A26 1.86334 -0.00023 0.02109 0.01392 0.02887 1.89221 A27 1.83972 -0.00003 0.01004 0.01093 0.01696 1.85669 A28 1.90164 -0.00027 -0.00438 -0.00150 -0.00493 1.89671 A29 1.87858 0.00093 -0.01287 0.00018 -0.01191 1.86667 A30 1.93276 -0.00071 0.00835 -0.00940 0.00013 1.93289 A31 1.88342 0.00017 -0.01062 0.00532 -0.00464 1.87878 A32 2.01868 -0.00004 0.00930 -0.00382 0.00537 2.02405 A33 1.93499 -0.00019 -0.01114 -0.01149 -0.02187 1.91312 A34 1.89222 -0.00001 0.00262 0.00679 0.00971 1.90193 A35 1.90457 0.00023 0.00530 0.00729 0.00952 1.91409 A36 1.86162 0.00029 0.00274 0.00627 0.00888 1.87050 A37 1.94584 -0.00052 -0.01091 -0.01182 -0.02222 1.92362 A38 1.92366 0.00021 0.01217 0.00340 0.01628 1.93995 A39 1.92121 0.00058 -0.00041 0.00487 0.00207 1.92327 A40 1.87407 -0.00018 0.00343 0.00606 0.01007 1.88415 A41 1.94100 -0.00023 0.00200 -0.01076 -0.00799 1.93301 A42 1.91275 -0.00014 -0.00861 0.00583 -0.00235 1.91039 A43 1.94678 -0.00013 0.00927 -0.00728 0.00290 1.94968 A44 1.86567 0.00008 -0.00622 0.00196 -0.00458 1.86109 A45 2.07873 -0.00028 0.00397 -0.00070 0.00353 2.08226 A46 2.00012 -0.00015 -0.00315 -0.00183 -0.00558 1.99454 A47 2.20383 0.00042 -0.00094 0.00240 0.00174 2.20557 A48 2.00327 -0.00054 0.00389 -0.00021 0.00187 2.00515 A49 2.07841 0.00023 -0.00327 0.00301 -0.00158 2.07683 A50 2.20137 0.00031 -0.00046 -0.00099 -0.00278 2.19859 D1 3.06651 0.00008 0.05814 0.01786 0.07554 -3.14114 D2 -1.01387 0.00079 0.07814 0.02642 0.10407 -0.90979 D3 1.07585 0.00023 0.05111 0.01265 0.06475 1.14061 D4 0.96576 -0.00037 0.03798 0.01716 0.05433 1.02009 D5 -3.11461 0.00035 0.05798 0.02572 0.08286 -3.03175 D6 -1.02490 -0.00021 0.03095 0.01195 0.04354 -0.98135 D7 -1.07381 0.00019 0.03327 0.02903 0.06220 -1.01162 D8 1.12900 0.00091 0.05328 0.03759 0.09073 1.21973 D9 -3.06447 0.00035 0.02624 0.02382 0.05141 -3.01306 D10 -1.20288 0.00052 0.02629 0.03193 0.05908 -1.14380 D11 0.87825 0.00057 0.01773 0.04529 0.06346 0.94171 D12 2.91367 0.00044 0.01335 0.04537 0.05950 2.97318 D13 2.97313 0.00018 0.00541 0.03080 0.03633 3.00947 D14 -1.22892 0.00024 -0.00315 0.04417 0.04071 -1.18821 D15 0.80650 0.00010 -0.00753 0.04424 0.03676 0.84326 D16 0.77430 0.00029 0.03670 0.03479 0.07146 0.84576 D17 2.85543 0.00034 0.02814 0.04815 0.07584 2.93127 D18 -1.39233 0.00020 0.02376 0.04823 0.07188 -1.32045 D19 1.02670 -0.00014 0.02015 -0.01641 0.00339 1.03009 D20 -2.09879 -0.00029 0.04493 -0.13032 -0.08574 -2.18453 D21 3.13921 0.00008 0.02260 -0.00856 0.01373 -3.13025 D22 0.01372 -0.00006 0.04738 -0.12247 -0.07540 -0.06168 D23 -0.97748 0.00015 0.01334 -0.01686 -0.00273 -0.98021 D24 2.18022 0.00001 0.03812 -0.13076 -0.09186 2.08835 D25 0.14129 -0.00013 -0.05317 -0.03155 -0.08489 0.05640 D26 2.37428 -0.00028 -0.03313 -0.04265 -0.07577 2.29851 D27 -1.89200 0.00001 -0.02428 -0.04220 -0.06690 -1.95890 D28 -2.05720 -0.00045 -0.06393 -0.03161 -0.09570 -2.15290 D29 0.17579 -0.00060 -0.04389 -0.04271 -0.08658 0.08921 D30 2.19270 -0.00031 -0.03503 -0.04227 -0.07771 2.11499 D31 2.17646 0.00005 -0.04719 -0.02925 -0.07586 2.10060 D32 -1.87375 -0.00010 -0.02715 -0.04035 -0.06674 -1.94048 D33 0.14317 0.00019 -0.01830 -0.03990 -0.05787 0.08530 D34 2.25844 -0.00049 -0.01424 0.00339 -0.01298 2.24546 D35 0.23011 -0.00085 -0.02002 -0.00304 -0.02310 0.20702 D36 -1.88225 -0.00094 -0.02796 -0.01005 -0.03818 -1.92043 D37 3.02800 0.00033 0.01838 0.02754 0.04663 3.07463 D38 -1.11272 0.00047 0.02794 0.01921 0.04829 -1.06443 D39 0.86726 0.00083 0.03554 0.03113 0.06693 0.93419 D40 0.79824 -0.00001 -0.00095 0.03111 0.03061 0.82885 D41 2.94070 0.00013 0.00860 0.02278 0.03228 2.97297 D42 -1.36250 0.00049 0.01620 0.03470 0.05091 -1.31159 D43 -1.28733 0.00089 0.00915 0.04538 0.05317 -1.23416 D44 0.85513 0.00103 0.01870 0.03705 0.05483 0.90996 D45 2.83512 0.00138 0.02630 0.04897 0.07347 2.90858 D46 -0.46964 0.00098 0.04588 0.07197 0.11866 -0.35097 D47 -2.51699 0.00064 0.05327 0.06079 0.11704 -2.39994 D48 1.61686 0.00164 0.05764 0.07760 0.13599 1.75285 D49 -1.26000 0.00043 0.05095 0.04621 0.09672 -1.16327 D50 2.98522 0.00019 0.05238 0.04107 0.09271 3.07793 D51 0.88970 -0.00019 0.03327 0.02867 0.06110 0.95080 D52 0.87929 0.00052 0.05591 0.03724 0.09316 0.97245 D53 -1.15867 0.00028 0.05733 0.03210 0.08915 -1.06953 D54 3.02899 -0.00010 0.03822 0.01970 0.05753 3.08653 D55 3.01842 0.00064 0.05013 0.05123 0.10199 3.12041 D56 0.98045 0.00040 0.05156 0.04609 0.09798 1.07843 D57 -1.11507 0.00002 0.03245 0.03368 0.06637 -1.04870 D58 2.14522 0.00031 0.02208 -0.01064 0.01227 2.15749 D59 -1.02827 0.00002 0.01749 -0.01464 0.00362 -1.02465 D60 0.01139 0.00043 0.03255 -0.00341 0.02898 0.04037 D61 3.12109 0.00014 0.02797 -0.00741 0.02033 3.14141 D62 -2.10283 -0.00016 0.02534 -0.01524 0.00958 -2.09326 D63 1.00686 -0.00045 0.02075 -0.01925 0.00093 1.00779 D64 -0.53087 0.00151 0.05152 0.04949 0.10041 -0.43047 D65 1.54404 0.00052 0.06451 0.04367 0.10732 1.65136 D66 -2.53772 0.00091 0.06457 0.03810 0.10310 -2.43461 D67 0.63197 -0.00185 -0.06164 -0.07912 -0.14046 0.49151 D68 -1.42207 -0.00115 -0.06617 -0.07880 -0.14448 -1.56655 D69 2.63548 -0.00073 -0.07625 -0.07123 -0.14806 2.48741 D70 0.23574 -0.00056 -0.05315 -0.04835 -0.10159 0.13415 D71 -1.82163 -0.00060 -0.05186 -0.06215 -0.11371 -1.93534 D72 2.39903 -0.00053 -0.04446 -0.06382 -0.10833 2.29070 D73 2.37896 -0.00098 -0.07101 -0.06571 -0.13708 2.24188 D74 0.32159 -0.00103 -0.06973 -0.07951 -0.14920 0.17239 D75 -1.74094 -0.00095 -0.06232 -0.08119 -0.14381 -1.88476 D76 -1.84030 -0.00081 -0.06646 -0.06316 -0.12977 -1.97007 D77 2.38551 -0.00086 -0.06518 -0.07696 -0.14189 2.24362 D78 0.32298 -0.00078 -0.05777 -0.07863 -0.13651 0.18648 D79 0.03921 0.00042 -0.03745 0.01379 -0.02348 0.01572 D80 -3.11981 0.00058 -0.06422 0.13708 0.07288 -3.04693 D81 -3.13696 0.00009 -0.04235 0.00938 -0.03283 3.11340 D82 -0.01279 0.00025 -0.06911 0.13266 0.06353 0.05074 Item Value Threshold Converged? Maximum Force 0.004530 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.317748 0.001800 NO RMS Displacement 0.071046 0.001200 NO Predicted change in Energy=-2.198509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899752 0.072156 0.336204 2 6 0 0.643410 -0.095540 0.235063 3 6 0 1.316729 1.287989 0.489518 4 6 0 0.250530 2.355032 0.837866 5 1 0 2.142382 1.248394 1.214528 6 1 0 1.017982 -0.910355 0.873490 7 1 0 0.733917 3.321093 1.085854 8 1 0 -1.425477 -0.887931 0.162636 9 8 0 0.997383 -0.453579 -1.122965 10 8 0 1.894637 1.641427 -0.796172 11 6 0 2.030932 0.446892 -1.574753 12 1 0 3.007922 -0.022696 -1.398916 13 1 0 1.800553 0.701189 -2.617369 14 6 0 -0.731016 2.504657 -0.352492 15 1 0 -0.200577 2.931052 -1.217348 16 1 0 -1.526376 3.217387 -0.074293 17 6 0 -1.320481 1.127134 -0.715301 18 1 0 -0.925703 0.804060 -1.700979 19 1 0 -2.412339 1.165744 -0.811765 20 6 0 -0.560316 1.792472 1.994299 21 1 0 -0.637466 2.357769 2.908733 22 6 0 -1.159717 0.623891 1.729735 23 1 0 -1.843130 0.100614 2.380295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555538 0.000000 3 C 2.532694 1.559570 0.000000 4 C 2.605059 2.554022 1.548129 0.000000 5 H 3.377805 2.238845 1.099504 2.223876 0.000000 6 H 2.220745 1.100825 2.251533 3.354549 2.457800 7 H 3.713010 3.522133 2.197452 1.108348 2.509265 8 H 1.108278 2.216624 3.515846 3.712377 4.289520 9 O 2.450447 1.448354 2.394816 3.505844 3.109921 10 O 3.399043 2.376147 1.453237 2.425366 2.063678 11 C 3.518677 2.344117 2.340673 3.554090 2.904292 12 H 4.276629 2.875085 2.853807 4.273171 3.032312 13 H 4.051039 3.179643 3.198620 4.132362 3.885835 14 C 2.533738 2.999215 2.526365 1.550088 3.505733 15 H 3.328010 3.461513 2.813408 2.181560 3.772905 16 H 3.233208 3.972298 3.481910 2.175566 4.358643 17 C 1.547790 2.500999 2.903849 2.527476 3.966152 18 H 2.164825 2.649464 3.171903 3.199183 4.255674 19 H 2.191275 3.467606 3.951484 3.350606 4.985798 20 C 2.413293 2.847535 2.458082 1.520291 2.865073 21 H 3.451192 3.848100 3.288754 2.253227 3.439273 22 C 1.521159 2.450080 2.848148 2.404386 3.399897 23 H 2.251462 3.289890 3.869057 3.441642 4.308216 6 7 8 9 10 6 H 0.000000 7 H 4.246286 0.000000 8 H 2.544859 4.819876 0.000000 9 O 2.048146 4.381375 2.776992 0.000000 10 O 3.172994 2.776792 4.282538 2.302371 0.000000 11 C 2.976925 4.125786 4.092315 1.443324 1.432368 12 H 3.148275 4.746168 4.779342 2.074627 2.090935 13 H 3.923721 4.659987 4.545438 2.052270 2.051745 14 C 4.027944 2.209398 3.501040 3.511716 2.799299 15 H 4.540143 2.515980 4.241387 3.591621 2.496085 16 H 4.940678 2.542758 4.113386 4.576577 3.835112 17 C 3.484828 3.504022 2.200519 2.835020 3.256996 18 H 3.653084 4.105634 2.566256 2.369392 3.078015 19 H 4.349411 4.259744 2.478091 3.787513 4.333193 20 C 3.324532 2.199317 3.359770 4.145903 3.719723 21 H 4.190866 2.476200 4.323954 5.179864 4.544338 22 C 2.798113 3.357876 2.193635 3.735227 4.092024 23 H 3.387991 4.322989 2.463669 4.544059 5.141493 11 12 13 14 15 11 C 0.000000 12 H 1.098154 0.000000 13 H 1.097629 1.861821 0.000000 14 C 3.654679 4.632729 3.845908 0.000000 15 H 3.358336 4.364867 3.307094 1.100525 0.000000 16 H 4.751995 5.728230 4.885380 1.103619 1.773782 17 C 3.526097 4.530399 3.679694 1.541644 2.181824 18 H 2.980804 4.030903 2.877990 2.179071 2.298652 19 H 4.565255 5.579997 4.607002 2.197832 2.858793 20 C 4.611213 5.247959 5.294534 2.458409 3.426435 21 H 5.556387 6.124647 6.263066 3.265871 4.188564 22 C 4.596870 5.251262 5.259894 2.838438 3.863708 23 H 5.547132 6.150638 6.213997 3.805829 4.863373 16 17 18 19 20 16 H 0.000000 17 C 2.196005 0.000000 18 H 2.971709 1.109859 0.000000 19 H 2.353303 1.096790 1.769633 0.000000 20 C 2.691232 2.891791 3.842596 3.420055 0.000000 21 H 3.229171 3.887749 4.873041 4.291061 1.077823 22 C 3.180436 2.501459 3.443403 2.884769 1.339722 23 H 3.979900 3.302971 4.241851 3.412880 2.158005 21 22 23 21 H 0.000000 22 C 2.160813 0.000000 23 H 2.612972 1.078935 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764197 1.313850 0.070703 2 6 0 0.460978 0.822469 -0.752213 3 6 0 0.417926 -0.734245 -0.836178 4 6 0 -0.858957 -1.279965 -0.151735 5 1 0 0.563564 -1.123808 -1.853990 6 1 0 0.541670 1.330531 -1.725444 7 1 0 -0.924257 -2.379912 -0.271270 8 1 0 -0.778538 2.418545 0.158591 9 8 0 1.677696 1.137069 -0.032245 10 8 0 1.561329 -1.162305 -0.047958 11 6 0 2.473735 -0.063380 0.059555 12 1 0 3.193162 -0.072497 -0.770072 13 1 0 2.903971 -0.085670 1.069104 14 6 0 -0.850030 -0.874775 1.344431 15 1 0 -0.028564 -1.392455 1.862464 16 1 0 -1.792104 -1.208853 1.812257 17 6 0 -0.678870 0.652394 1.467430 18 1 0 0.320758 0.879294 1.892927 19 1 0 -1.417367 1.089694 2.150320 20 6 0 -2.032855 -0.551609 -0.786357 21 1 0 -2.821751 -1.123446 -1.247168 22 6 0 -1.987051 0.781429 -0.660787 23 1 0 -2.756823 1.473454 -0.965179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397035 1.1681021 1.0593083 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7593082251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 0.036826 -0.005234 -0.010832 Ang= 4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.110708691071 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785824 -0.002419115 0.003467256 2 6 -0.004056862 -0.000141472 0.000519008 3 6 -0.000436649 -0.000636300 -0.004555342 4 6 0.000382075 0.000430879 0.004432029 5 1 0.001379745 0.000557932 0.001673716 6 1 0.000958940 -0.000833531 0.001197894 7 1 -0.000345571 -0.000203904 -0.001024139 8 1 0.001548784 0.000132457 -0.000761571 9 8 0.001579901 -0.000648550 0.001007783 10 8 0.004968817 0.001576452 0.001251464 11 6 -0.005205114 -0.001527170 -0.001134038 12 1 0.000860119 0.000837409 0.000247095 13 1 0.000855523 0.000777287 -0.000523310 14 6 -0.000932120 0.000833419 0.001446526 15 1 0.001724779 0.000971998 -0.001756339 16 1 -0.000496548 -0.000063859 -0.000952281 17 6 0.000297850 -0.000003610 -0.001339164 18 1 -0.000874405 -0.000278192 -0.000631916 19 1 -0.001986192 0.000735409 0.001048918 20 6 0.001491080 0.001218819 -0.000638215 21 1 0.000419209 -0.000049769 0.000074020 22 6 -0.004851356 0.000125156 -0.003596317 23 1 0.001932171 -0.001391746 0.000546923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205114 RMS 0.001796169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002588152 RMS 0.000733597 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.18D-03 DEPred=-2.20D-03 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 3.7351D+00 2.2496D+00 Trust test= 9.90D-01 RLast= 7.50D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00269 0.00552 0.00755 0.00835 Eigenvalues --- 0.01372 0.02233 0.02710 0.03251 0.03711 Eigenvalues --- 0.04157 0.04463 0.04594 0.04952 0.05088 Eigenvalues --- 0.05222 0.05275 0.05676 0.06747 0.07175 Eigenvalues --- 0.07737 0.07887 0.07940 0.08091 0.08430 Eigenvalues --- 0.08503 0.09150 0.09619 0.10033 0.10759 Eigenvalues --- 0.11258 0.11859 0.12129 0.15749 0.15946 Eigenvalues --- 0.16299 0.18700 0.20630 0.21416 0.22007 Eigenvalues --- 0.24000 0.26146 0.26807 0.27472 0.28099 Eigenvalues --- 0.29864 0.31011 0.31299 0.31403 0.31472 Eigenvalues --- 0.31733 0.32291 0.33062 0.36685 0.37061 Eigenvalues --- 0.37224 0.37227 0.37230 0.37269 0.37374 Eigenvalues --- 0.38312 0.51313 0.64478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.39214823D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25117 -0.25117 Iteration 1 RMS(Cart)= 0.09444250 RMS(Int)= 0.02372387 Iteration 2 RMS(Cart)= 0.01860674 RMS(Int)= 0.00395615 Iteration 3 RMS(Cart)= 0.00082342 RMS(Int)= 0.00384310 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00384310 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00384310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93954 -0.00064 -0.00189 -0.01141 -0.01323 2.92631 R2 2.09434 -0.00073 0.00074 -0.00073 0.00000 2.09435 R3 2.92490 0.00225 -0.00372 -0.00897 -0.01310 2.91180 R4 2.87457 -0.00201 0.00356 0.00604 0.01431 2.88888 R5 2.94716 0.00172 -0.00426 -0.01908 -0.02645 2.92071 R6 2.08026 0.00164 0.00084 0.01263 0.01347 2.09373 R7 2.73699 0.00003 0.00185 0.00782 0.01083 2.74783 R8 2.92554 0.00154 0.00163 0.00686 0.00672 2.93226 R9 2.07776 0.00212 -0.00169 0.00461 0.00292 2.08068 R10 2.74622 0.00051 0.00110 0.00861 0.00828 2.75450 R11 2.09447 -0.00056 0.00017 -0.00270 -0.00254 2.09194 R12 2.92924 0.00177 -0.00318 -0.00652 -0.01074 2.91850 R13 2.87293 -0.00089 -0.00167 -0.00394 -0.00648 2.86645 R14 2.72749 0.00018 -0.00087 -0.00652 -0.00617 2.72132 R15 2.70678 0.00057 0.00106 0.01414 0.01476 2.72155 R16 2.07521 0.00045 -0.00171 -0.00601 -0.00772 2.06749 R17 2.07422 0.00050 0.00223 0.00919 0.01142 2.08564 R18 2.07969 0.00259 0.00096 0.01288 0.01384 2.09353 R19 2.08554 0.00008 -0.00217 -0.00948 -0.01165 2.07389 R20 2.91329 0.00193 0.00048 0.00894 0.00734 2.92062 R21 2.09733 0.00033 -0.00025 -0.00129 -0.00154 2.09579 R22 2.07263 0.00191 -0.00132 0.00092 -0.00040 2.07223 R23 2.03679 0.00001 -0.00043 -0.00200 -0.00243 2.03436 R24 2.53171 0.00211 0.00067 0.01251 0.01784 2.54955 R25 2.03889 -0.00022 0.00022 0.00007 0.00029 2.03918 A1 1.94659 -0.00045 0.00296 -0.00641 -0.00343 1.94316 A2 1.87441 0.00042 0.00117 0.01958 0.01963 1.89404 A3 1.84233 -0.00007 0.00372 0.01567 0.02074 1.86306 A4 1.93384 0.00022 0.00230 0.01015 0.01233 1.94618 A5 1.95693 0.00032 -0.00608 -0.00001 -0.00786 1.94907 A6 1.90570 -0.00045 -0.00377 -0.03886 -0.04138 1.86433 A7 1.89869 0.00097 0.00122 0.01868 0.01798 1.91667 A8 1.96021 -0.00019 -0.00198 -0.00954 -0.01211 1.94810 A9 1.90717 0.00028 0.00085 0.00327 0.00694 1.91411 A10 1.99886 -0.00045 0.00586 0.00958 0.01733 2.01619 A11 1.84083 -0.00083 0.00136 -0.00002 -0.00163 1.83920 A12 1.85214 0.00018 -0.00737 -0.02279 -0.02999 1.82215 A13 1.92925 -0.00088 0.00109 -0.00417 -0.00563 1.92362 A14 1.98214 0.00012 0.00262 0.00537 0.00918 1.99132 A15 1.81635 0.00110 0.00367 0.02657 0.02739 1.84374 A16 1.97536 0.00001 -0.00055 -0.01449 -0.01364 1.96172 A17 1.88107 0.00040 -0.00601 0.00994 0.00628 1.88735 A18 1.86869 -0.00061 -0.00101 -0.01979 -0.02097 1.84772 A19 1.92916 -0.00010 -0.00054 -0.00540 -0.00562 1.92354 A20 1.90693 0.00038 -0.00191 -0.00948 -0.01126 1.89567 A21 1.85817 -0.00013 -0.00314 -0.01990 -0.02324 1.83492 A22 1.94320 -0.00024 0.00164 -0.00256 -0.00116 1.94203 A23 1.96595 0.00050 -0.00223 0.01032 0.00832 1.97427 A24 1.85681 -0.00041 0.00621 0.02685 0.03215 1.88896 A25 1.89050 0.00033 0.00444 0.01942 0.01924 1.90974 A26 1.89221 -0.00121 0.00725 0.01737 0.01338 1.90559 A27 1.85669 0.00123 0.00426 0.02319 0.02127 1.87796 A28 1.89671 0.00006 -0.00124 0.00304 0.00403 1.90074 A29 1.86667 0.00138 -0.00299 0.00401 0.00163 1.86830 A30 1.93289 -0.00169 0.00003 -0.02528 -0.02382 1.90907 A31 1.87878 -0.00044 -0.00116 0.00252 0.00253 1.88131 A32 2.02405 -0.00028 0.00135 -0.00386 -0.00269 2.02136 A33 1.91312 -0.00017 -0.00549 -0.02318 -0.02745 1.88567 A34 1.90193 0.00059 0.00244 0.01506 0.01893 1.92085 A35 1.91409 -0.00018 0.00239 0.01287 0.00994 1.92403 A36 1.87050 -0.00009 0.00223 0.00839 0.01015 1.88065 A37 1.92362 0.00035 -0.00558 -0.01816 -0.02257 1.90105 A38 1.93995 -0.00048 0.00409 0.00464 0.00990 1.94985 A39 1.92327 -0.00016 0.00052 0.00079 -0.00315 1.92012 A40 1.88415 0.00003 0.00253 0.01673 0.02066 1.90480 A41 1.93301 0.00013 -0.00201 -0.01450 -0.01540 1.91761 A42 1.91039 0.00001 -0.00059 0.00949 0.00947 1.91987 A43 1.94968 -0.00005 0.00073 -0.01115 -0.00876 1.94092 A44 1.86109 0.00005 -0.00115 -0.00002 -0.00171 1.85939 A45 2.08226 -0.00035 0.00089 0.00359 -0.00259 2.07967 A46 1.99454 0.00037 -0.00140 -0.00173 0.00072 1.99526 A47 2.20557 -0.00001 0.00044 0.00404 -0.00268 2.20289 A48 2.00515 0.00018 0.00047 0.00154 -0.00721 1.99794 A49 2.07683 -0.00040 -0.00040 0.01299 -0.01593 2.06090 A50 2.19859 0.00032 -0.00070 0.01330 -0.01591 2.18268 D1 -3.14114 -0.00023 0.01897 0.05556 0.07287 -3.06827 D2 -0.90979 -0.00021 0.02614 0.07566 0.10083 -0.80896 D3 1.14061 0.00008 0.01626 0.04372 0.06104 1.20165 D4 1.02009 -0.00050 0.01364 0.03409 0.04652 1.06661 D5 -3.03175 -0.00048 0.02081 0.05419 0.07448 -2.95727 D6 -0.98135 -0.00019 0.01094 0.02225 0.03469 -0.94666 D7 -1.01162 -0.00015 0.01562 0.06188 0.07459 -0.93702 D8 1.21973 -0.00013 0.02279 0.08198 0.10255 1.32228 D9 -3.01306 0.00016 0.01291 0.05004 0.06276 -2.95029 D10 -1.14380 0.00055 0.01484 0.10027 0.11548 -1.02832 D11 0.94171 0.00049 0.01594 0.12237 0.13793 1.07964 D12 2.97318 0.00063 0.01495 0.12414 0.13925 3.11243 D13 3.00947 0.00071 0.00913 0.08938 0.09890 3.10837 D14 -1.18821 0.00065 0.01023 0.11148 0.12136 -1.06685 D15 0.84326 0.00079 0.00923 0.11325 0.12268 0.96594 D16 0.84576 0.00047 0.01795 0.10945 0.12872 0.97448 D17 2.93127 0.00041 0.01905 0.13155 0.15118 3.08244 D18 -1.32045 0.00055 0.01805 0.13332 0.15250 -1.16795 D19 1.03009 -0.00037 0.00085 -0.03373 -0.03162 0.99847 D20 -2.18453 0.00097 -0.02154 0.35473 0.33168 -1.85285 D21 -3.13025 -0.00079 0.00345 -0.03141 -0.02695 3.12599 D22 -0.06168 0.00055 -0.01894 0.35705 0.33635 0.27467 D23 -0.98021 -0.00061 -0.00069 -0.04619 -0.04491 -1.02512 D24 2.08835 0.00073 -0.02307 0.34227 0.31839 2.40674 D25 0.05640 0.00038 -0.02132 -0.07499 -0.09765 -0.04125 D26 2.29851 -0.00026 -0.01903 -0.09394 -0.11356 2.18495 D27 -1.95890 -0.00026 -0.01680 -0.09882 -0.11718 -2.07608 D28 -2.15290 0.00018 -0.02404 -0.08487 -0.11013 -2.26303 D29 0.08921 -0.00046 -0.02175 -0.10382 -0.12604 -0.03683 D30 2.11499 -0.00046 -0.01952 -0.10870 -0.12966 1.98533 D31 2.10060 0.00075 -0.01905 -0.06212 -0.08153 2.01907 D32 -1.94048 0.00010 -0.01676 -0.08108 -0.09743 -2.03792 D33 0.08530 0.00010 -0.01454 -0.08596 -0.10106 -0.01576 D34 2.24546 0.00009 -0.00326 0.01163 0.00584 2.25130 D35 0.20702 -0.00074 -0.00580 -0.01173 -0.01775 0.18926 D36 -1.92043 0.00013 -0.00959 -0.01129 -0.02199 -1.94242 D37 3.07463 -0.00025 0.01171 0.05727 0.07019 -3.13836 D38 -1.06443 -0.00036 0.01213 0.04413 0.05771 -1.00672 D39 0.93419 -0.00071 0.01681 0.06049 0.07774 1.01193 D40 0.82885 0.00034 0.00769 0.06540 0.07351 0.90236 D41 2.97297 0.00023 0.00811 0.05226 0.06103 3.03400 D42 -1.31159 -0.00013 0.01279 0.06862 0.08106 -1.23053 D43 -1.23416 0.00082 0.01335 0.09198 0.10324 -1.13092 D44 0.90996 0.00071 0.01377 0.07885 0.09076 1.00072 D45 2.90858 0.00036 0.01845 0.09520 0.11079 3.01937 D46 -0.35097 0.00085 0.02981 0.15767 0.18813 -0.16284 D47 -2.39994 0.00113 0.02940 0.14493 0.17782 -2.22212 D48 1.75285 0.00125 0.03416 0.16789 0.20228 1.95513 D49 -1.16327 -0.00006 0.02429 0.11084 0.13493 -1.02834 D50 3.07793 -0.00019 0.02329 0.10523 0.12778 -3.07748 D51 0.95080 0.00015 0.01535 0.08187 0.09640 1.04720 D52 0.97245 -0.00008 0.02340 0.09585 0.11955 1.09200 D53 -1.06953 -0.00021 0.02239 0.09023 0.11240 -0.95713 D54 3.08653 0.00012 0.01445 0.06688 0.08102 -3.11564 D55 3.12041 0.00012 0.02562 0.12467 0.15107 -3.01170 D56 1.07843 -0.00001 0.02461 0.11906 0.14392 1.22235 D57 -1.04870 0.00033 0.01667 0.09570 0.11254 -0.93616 D58 2.15749 -0.00033 0.00308 -0.17103 -0.16710 1.99039 D59 -1.02465 -0.00003 0.00091 -0.02363 -0.02232 -1.04697 D60 0.04037 -0.00042 0.00728 -0.15724 -0.14967 -0.10930 D61 3.14141 -0.00012 0.00511 -0.00984 -0.00489 3.13652 D62 -2.09326 -0.00015 0.00241 -0.17857 -0.17626 -2.26952 D63 1.00779 0.00015 0.00023 -0.03117 -0.03148 0.97631 D64 -0.43047 0.00082 0.02522 0.10962 0.13485 -0.29562 D65 1.65136 -0.00047 0.02696 0.09421 0.12064 1.77200 D66 -2.43461 0.00010 0.02590 0.09393 0.12090 -2.31371 D67 0.49151 -0.00122 -0.03528 -0.17352 -0.20754 0.28397 D68 -1.56655 -0.00110 -0.03629 -0.17722 -0.21174 -1.77828 D69 2.48741 0.00075 -0.03719 -0.15655 -0.19395 2.29346 D70 0.13415 -0.00022 -0.02552 -0.13484 -0.16007 -0.02592 D71 -1.93534 -0.00016 -0.02856 -0.16159 -0.18945 -2.12479 D72 2.29070 -0.00020 -0.02721 -0.16080 -0.18797 2.10273 D73 2.24188 -0.00033 -0.03443 -0.16687 -0.20167 2.04021 D74 0.17239 -0.00027 -0.03747 -0.19362 -0.23105 -0.05866 D75 -1.88476 -0.00031 -0.03612 -0.19283 -0.22957 -2.11433 D76 -1.97007 -0.00052 -0.03259 -0.16516 -0.19744 -2.16751 D77 2.24362 -0.00046 -0.03564 -0.19191 -0.22682 2.01680 D78 0.18648 -0.00050 -0.03429 -0.19112 -0.22534 -0.03886 D79 0.01572 0.00030 -0.00590 0.01741 0.01060 0.02632 D80 -3.04693 -0.00111 0.01831 -0.40241 -0.38195 2.85431 D81 3.11340 0.00062 -0.00825 0.17702 0.16738 -3.00241 D82 0.05074 -0.00080 0.01596 -0.24280 -0.22517 -0.17443 Item Value Threshold Converged? Maximum Force 0.002588 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.430647 0.001800 NO RMS Displacement 0.101864 0.001200 NO Predicted change in Energy=-2.108776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918380 0.066042 0.331667 2 6 0 0.620098 -0.082726 0.237254 3 6 0 1.297905 1.268582 0.558732 4 6 0 0.224435 2.359211 0.815464 5 1 0 2.044270 1.216146 1.366506 6 1 0 0.983035 -0.950134 0.823289 7 1 0 0.709988 3.327809 1.042443 8 1 0 -1.427623 -0.906438 0.179218 9 8 0 0.999155 -0.387930 -1.132979 10 8 0 2.036865 1.633369 -0.643567 11 6 0 2.033061 0.520214 -1.557345 12 1 0 2.997931 0.006801 -1.508164 13 1 0 1.741309 0.900892 -2.551355 14 6 0 -0.679594 2.464467 -0.432269 15 1 0 -0.039365 2.721281 -1.299150 16 1 0 -1.407720 3.275215 -0.302182 17 6 0 -1.373642 1.110816 -0.705363 18 1 0 -1.115478 0.750458 -1.721964 19 1 0 -2.465191 1.212061 -0.677982 20 6 0 -0.612170 1.828767 1.964198 21 1 0 -0.593902 2.345265 2.908563 22 6 0 -1.220461 0.651389 1.711206 23 1 0 -1.640498 -0.002705 2.459647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548535 0.000000 3 C 2.531715 1.545575 0.000000 4 C 2.607434 2.540459 1.551683 0.000000 5 H 3.342294 2.233953 1.101049 2.218568 0.000000 6 H 2.211264 1.107952 2.256509 3.395188 2.472665 7 H 3.714284 3.505446 2.195458 1.107006 2.518818 8 H 1.108280 2.207947 3.507598 3.714642 4.238992 9 O 2.455243 1.454088 2.386456 3.455924 3.148452 10 O 3.484404 2.393336 1.457619 2.437318 2.052930 11 C 3.533503 2.362326 2.361841 3.504748 3.005553 12 H 4.327353 2.951032 2.958756 4.315711 3.261243 13 H 4.010329 3.162429 3.162980 3.970274 3.942182 14 C 2.528449 2.936945 2.514503 1.544405 3.494757 15 H 3.237673 3.264641 2.711153 2.161545 3.703064 16 H 3.307569 3.959647 3.476803 2.179938 4.352071 17 C 1.540858 2.507601 2.959727 2.534809 3.998231 18 H 2.173631 2.746807 3.360721 3.289680 4.442917 19 H 2.173792 3.468881 3.961508 3.283356 4.951281 20 C 2.422009 2.855631 2.436704 1.516861 2.790916 21 H 3.455508 3.808520 3.203106 2.247428 3.257730 22 C 1.528729 2.469639 2.837479 2.409716 3.331101 23 H 2.248217 3.171077 3.723421 3.429280 4.032130 6 7 8 9 10 6 H 0.000000 7 H 4.292246 0.000000 8 H 2.495598 4.821139 0.000000 9 O 2.035513 4.315413 2.807127 0.000000 10 O 3.152254 2.733927 4.373816 2.324224 0.000000 11 C 2.988627 4.048704 4.126417 1.440060 1.440180 12 H 3.226639 4.771726 4.823566 2.071637 2.077715 13 H 3.922944 4.457458 4.556819 2.055151 2.064832 14 C 4.000032 2.202515 3.506631 3.383100 2.848600 15 H 4.362263 2.532284 4.156101 3.282276 2.433943 16 H 4.983570 2.509078 4.209319 4.461156 3.831106 17 C 3.483994 3.508760 2.203340 2.838884 3.450860 18 H 3.711345 4.197262 2.541108 2.472753 3.446700 19 H 4.338106 4.185453 2.509856 3.843006 4.521858 20 C 3.401271 2.201104 3.366372 4.135532 3.722366 21 H 4.206513 2.479502 4.326428 5.132470 4.477204 22 C 2.865078 3.367061 2.194704 3.754500 4.137561 23 H 3.233917 4.315736 2.462195 4.474721 5.082290 11 12 13 14 15 11 C 0.000000 12 H 1.094069 0.000000 13 H 1.103671 1.861920 0.000000 14 C 3.521989 4.552127 3.577159 0.000000 15 H 3.034190 4.078880 2.837717 1.107849 0.000000 16 H 4.583060 5.616644 4.540108 1.097454 1.781343 17 C 3.560941 4.579736 3.626937 1.545527 2.174046 18 H 3.161235 4.185555 2.978549 2.188866 2.284937 19 H 4.635321 5.655755 4.615300 2.194824 2.923735 20 C 4.594652 5.330074 5.175909 2.480265 3.431345 21 H 5.493276 6.154442 6.111475 3.344056 4.260721 22 C 4.613679 5.345528 5.196514 2.859068 3.839490 23 H 5.468520 6.103986 6.112548 3.920899 4.910426 16 17 18 19 20 16 H 0.000000 17 C 2.201895 0.000000 18 H 2.911286 1.109046 0.000000 19 H 2.348633 1.096577 1.767682 0.000000 20 C 2.803853 2.867377 3.873482 3.285595 0.000000 21 H 3.440347 3.897732 4.925163 4.201092 1.076535 22 C 3.312591 2.464618 3.436203 2.751713 1.349163 23 H 4.292627 3.365773 4.281211 3.464172 2.158059 21 22 23 21 H 0.000000 22 C 2.166900 0.000000 23 H 2.609569 1.079090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826115 1.301085 -0.073452 2 6 0 0.419691 0.761789 -0.818494 3 6 0 0.417504 -0.783568 -0.792628 4 6 0 -0.797047 -1.304493 0.020528 5 1 0 0.487357 -1.249872 -1.787610 6 1 0 0.527162 1.222254 -1.820482 7 1 0 -0.796687 -2.411294 0.041808 8 1 0 -0.889612 2.405482 -0.140978 9 8 0 1.624700 1.157656 -0.107429 10 8 0 1.633992 -1.166458 -0.086790 11 6 0 2.454334 0.000809 0.109796 12 1 0 3.264899 0.002875 -0.625028 13 1 0 2.765386 0.019961 1.168554 14 6 0 -0.724024 -0.716682 1.446828 15 1 0 0.235020 -1.035484 1.900621 16 1 0 -1.536806 -1.121862 2.062961 17 6 0 -0.763513 0.827347 1.391437 18 1 0 0.143997 1.247446 1.870945 19 1 0 -1.621831 1.222411 1.947939 20 6 0 -2.015384 -0.722531 -0.670734 21 1 0 -2.706756 -1.385876 -1.161555 22 6 0 -2.043595 0.625902 -0.705025 23 1 0 -2.672778 1.216442 -1.352965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0227061 1.1697386 1.0602687 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5730055566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998475 0.051702 -0.002346 -0.019188 Ang= 6.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.107840905431 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008810595 0.003102912 0.005900764 2 6 0.000657358 -0.007056268 -0.002919693 3 6 0.005252659 0.004002066 -0.005474596 4 6 -0.002937787 0.001757614 0.003605470 5 1 0.001750030 0.000100052 0.001200757 6 1 0.000790689 0.002102048 0.001512993 7 1 -0.000454847 0.000689375 -0.000384522 8 1 0.001039801 0.000299179 -0.001473035 9 8 0.000056596 0.000714563 0.001750380 10 8 -0.000347202 -0.004145016 0.002688595 11 6 -0.007312989 0.002985058 0.000149017 12 1 0.002188870 -0.000597207 0.000445631 13 1 0.001288744 -0.000254230 0.001811866 14 6 0.002120013 -0.001673702 -0.003957113 15 1 -0.000548042 0.002221860 -0.000756577 16 1 -0.001798560 0.000677391 -0.000152595 17 6 0.000168751 0.001634051 -0.005041960 18 1 0.000033809 0.000199566 0.000512180 19 1 -0.003162044 0.001075397 0.000243673 20 6 -0.000871257 -0.010222454 -0.001281160 21 1 -0.003812402 0.002335324 -0.000620819 22 6 0.024969928 -0.004251075 0.004883642 23 1 -0.010261523 0.004303495 -0.002642898 ------------------------------------------------------------------- Cartesian Forces: Max 0.024969928 RMS 0.004490934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006982488 RMS 0.001646434 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 2.87D-03 DEPred=-2.11D-03 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.35D+00 DXMaxT set to 1.12D+00 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70280. Iteration 1 RMS(Cart)= 0.07079740 RMS(Int)= 0.00728447 Iteration 2 RMS(Cart)= 0.00643955 RMS(Int)= 0.00078272 Iteration 3 RMS(Cart)= 0.00009539 RMS(Int)= 0.00077581 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92631 0.00184 0.00930 0.00000 0.00932 2.93562 R2 2.09435 -0.00054 0.00000 0.00000 0.00000 2.09434 R3 2.91180 0.00510 0.00921 0.00000 0.00926 2.92106 R4 2.88888 -0.00324 -0.01005 0.00000 -0.01103 2.87785 R5 2.92071 0.00310 0.01859 0.00000 0.01926 2.93997 R6 2.09373 -0.00059 -0.00947 0.00000 -0.00947 2.08426 R7 2.74783 -0.00316 -0.00761 0.00000 -0.00783 2.74000 R8 2.93226 0.00239 -0.00472 0.00000 -0.00433 2.92792 R9 2.08068 0.00206 -0.00205 0.00000 -0.00205 2.07863 R10 2.75450 -0.00534 -0.00582 0.00000 -0.00556 2.74894 R11 2.09194 0.00032 0.00178 0.00000 0.00178 2.09372 R12 2.91850 0.00422 0.00755 0.00000 0.00774 2.92624 R13 2.86645 0.00061 0.00455 0.00000 0.00474 2.87120 R14 2.72132 -0.00117 0.00433 0.00000 0.00411 2.72543 R15 2.72155 -0.00232 -0.01038 0.00000 -0.01030 2.71125 R16 2.06749 0.00223 0.00542 0.00000 0.00542 2.07292 R17 2.08564 -0.00206 -0.00802 0.00000 -0.00802 2.07761 R18 2.09353 0.00079 -0.00973 0.00000 -0.00973 2.08380 R19 2.07389 0.00168 0.00819 0.00000 0.00819 2.08207 R20 2.92062 -0.00075 -0.00516 0.00000 -0.00478 2.91584 R21 2.09579 -0.00053 0.00108 0.00000 0.00108 2.09687 R22 2.07223 0.00325 0.00028 0.00000 0.00028 2.07251 R23 2.03436 0.00051 0.00171 0.00000 0.00171 2.03607 R24 2.54955 -0.00698 -0.01254 0.00000 -0.01349 2.53606 R25 2.03918 -0.00045 -0.00021 0.00000 -0.00021 2.03898 A1 1.94316 0.00014 0.00241 0.00000 0.00247 1.94563 A2 1.89404 0.00093 -0.01380 0.00000 -0.01358 1.88047 A3 1.86306 -0.00221 -0.01457 0.00000 -0.01496 1.84811 A4 1.94618 -0.00134 -0.00867 0.00000 -0.00869 1.93748 A5 1.94907 0.00082 0.00553 0.00000 0.00590 1.95497 A6 1.86433 0.00170 0.02908 0.00000 0.02890 1.89322 A7 1.91667 -0.00032 -0.01264 0.00000 -0.01231 1.90437 A8 1.94810 0.00088 0.00851 0.00000 0.00864 1.95673 A9 1.91411 -0.00014 -0.00488 0.00000 -0.00538 1.90873 A10 2.01619 -0.00089 -0.01218 0.00000 -0.01252 2.00367 A11 1.83920 -0.00024 0.00115 0.00000 0.00171 1.84091 A12 1.82215 0.00071 0.02108 0.00000 0.02102 1.84316 A13 1.92362 -0.00163 0.00396 0.00000 0.00441 1.92803 A14 1.99132 0.00008 -0.00645 0.00000 -0.00664 1.98468 A15 1.84374 0.00010 -0.01925 0.00000 -0.01874 1.82500 A16 1.96172 0.00092 0.00958 0.00000 0.00930 1.97103 A17 1.88735 0.00084 -0.00442 0.00000 -0.00486 1.88249 A18 1.84772 -0.00022 0.01474 0.00000 0.01478 1.86250 A19 1.92354 0.00059 0.00395 0.00000 0.00393 1.92747 A20 1.89567 0.00118 0.00791 0.00000 0.00786 1.90353 A21 1.83492 -0.00170 0.01634 0.00000 0.01637 1.85130 A22 1.94203 -0.00163 0.00082 0.00000 0.00085 1.94288 A23 1.97427 0.00105 -0.00585 0.00000 -0.00590 1.96837 A24 1.88896 0.00055 -0.02260 0.00000 -0.02242 1.86654 A25 1.90974 -0.00140 -0.01352 0.00000 -0.01271 1.89703 A26 1.90559 -0.00034 -0.00940 0.00000 -0.00733 1.89826 A27 1.87796 0.00204 -0.01495 0.00000 -0.01379 1.86417 A28 1.90074 -0.00033 -0.00283 0.00000 -0.00323 1.89751 A29 1.86830 0.00057 -0.00115 0.00000 -0.00128 1.86702 A30 1.90907 -0.00124 0.01674 0.00000 0.01651 1.92558 A31 1.88131 -0.00070 -0.00178 0.00000 -0.00203 1.87928 A32 2.02136 -0.00010 0.00189 0.00000 0.00192 2.02328 A33 1.88567 0.00024 0.01929 0.00000 0.01906 1.90474 A34 1.92085 0.00071 -0.01330 0.00000 -0.01361 1.90724 A35 1.92403 -0.00043 -0.00698 0.00000 -0.00594 1.91809 A36 1.88065 -0.00064 -0.00713 0.00000 -0.00703 1.87362 A37 1.90105 0.00181 0.01586 0.00000 0.01563 1.91668 A38 1.94985 -0.00162 -0.00696 0.00000 -0.00720 1.94265 A39 1.92012 -0.00077 0.00222 0.00000 0.00305 1.92317 A40 1.90480 0.00042 -0.01452 0.00000 -0.01479 1.89001 A41 1.91761 0.00041 0.01083 0.00000 0.01064 1.92825 A42 1.91987 0.00074 -0.00666 0.00000 -0.00673 1.91314 A43 1.94092 -0.00077 0.00616 0.00000 0.00582 1.94674 A44 1.85939 0.00003 0.00120 0.00000 0.00130 1.86068 A45 2.07967 0.00016 0.00182 0.00000 0.00332 2.08299 A46 1.99526 0.00101 -0.00051 0.00000 -0.00134 1.99392 A47 2.20289 -0.00090 0.00189 0.00000 0.00338 2.20627 A48 1.99794 0.00178 0.00507 0.00000 0.00697 2.00490 A49 2.06090 0.00023 0.01120 0.00000 0.01706 2.07796 A50 2.18268 -0.00012 0.01118 0.00000 0.01703 2.19972 D1 -3.06827 -0.00060 -0.05121 0.00000 -0.05091 -3.11918 D2 -0.80896 -0.00135 -0.07086 0.00000 -0.07069 -0.87965 D3 1.20165 -0.00006 -0.04290 0.00000 -0.04310 1.15855 D4 1.06661 0.00036 -0.03269 0.00000 -0.03247 1.03414 D5 -2.95727 -0.00039 -0.05234 0.00000 -0.05225 -3.00952 D6 -0.94666 0.00090 -0.02438 0.00000 -0.02466 -0.97132 D7 -0.93702 -0.00095 -0.05242 0.00000 -0.05188 -0.98890 D8 1.32228 -0.00170 -0.07207 0.00000 -0.07166 1.25063 D9 -2.95029 -0.00041 -0.04411 0.00000 -0.04407 -2.99436 D10 -1.02832 -0.00058 -0.08116 0.00000 -0.08122 -1.10955 D11 1.07964 0.00012 -0.09694 0.00000 -0.09683 0.98281 D12 3.11243 0.00063 -0.09787 0.00000 -0.09786 3.01457 D13 3.10837 -0.00051 -0.06951 0.00000 -0.06963 3.03874 D14 -1.06685 0.00019 -0.08529 0.00000 -0.08524 -1.15209 D15 0.96594 0.00070 -0.08622 0.00000 -0.08627 0.87967 D16 0.97448 -0.00182 -0.09047 0.00000 -0.09083 0.88365 D17 3.08244 -0.00112 -0.10625 0.00000 -0.10643 2.97601 D18 -1.16795 -0.00061 -0.10718 0.00000 -0.10746 -1.27541 D19 0.99847 0.00284 0.02222 0.00000 0.02213 1.02059 D20 -1.85285 -0.00352 -0.23311 0.00000 -0.23310 -2.08595 D21 3.12599 0.00206 0.01894 0.00000 0.01889 -3.13831 D22 0.27467 -0.00430 -0.23639 0.00000 -0.23633 0.03833 D23 -1.02512 0.00202 0.03156 0.00000 0.03136 -0.99376 D24 2.40674 -0.00434 -0.22376 0.00000 -0.22387 2.18288 D25 -0.04125 0.00029 0.06863 0.00000 0.06889 0.02765 D26 2.18495 0.00023 0.07981 0.00000 0.07993 2.26488 D27 -2.07608 0.00006 0.08236 0.00000 0.08268 -1.99340 D28 -2.26303 0.00009 0.07740 0.00000 0.07764 -2.18539 D29 -0.03683 0.00003 0.08858 0.00000 0.08867 0.05184 D30 1.98533 -0.00014 0.09113 0.00000 0.09143 2.07675 D31 2.01907 -0.00016 0.05730 0.00000 0.05740 2.07647 D32 -2.03792 -0.00022 0.06848 0.00000 0.06843 -1.96948 D33 -0.01576 -0.00039 0.07103 0.00000 0.07119 0.05543 D34 2.25130 -0.00081 -0.00410 0.00000 -0.00364 2.24766 D35 0.18926 -0.00023 0.01248 0.00000 0.01253 0.20179 D36 -1.94242 0.00055 0.01545 0.00000 0.01569 -1.92673 D37 -3.13836 -0.00013 -0.04933 0.00000 -0.04952 3.09531 D38 -1.00672 -0.00101 -0.04056 0.00000 -0.04080 -1.04752 D39 1.01193 -0.00068 -0.05464 0.00000 -0.05470 0.95723 D40 0.90236 0.00037 -0.05166 0.00000 -0.05172 0.85064 D41 3.03400 -0.00052 -0.04289 0.00000 -0.04300 2.99100 D42 -1.23053 -0.00019 -0.05697 0.00000 -0.05689 -1.28743 D43 -1.13092 -0.00041 -0.07256 0.00000 -0.07217 -1.20309 D44 1.00072 -0.00129 -0.06379 0.00000 -0.06345 0.93727 D45 3.01937 -0.00097 -0.07786 0.00000 -0.07735 2.94202 D46 -0.16284 0.00070 -0.13222 0.00000 -0.13238 -0.29523 D47 -2.22212 0.00212 -0.12497 0.00000 -0.12561 -2.34774 D48 1.95513 0.00072 -0.14216 0.00000 -0.14221 1.81293 D49 -1.02834 -0.00085 -0.09483 0.00000 -0.09481 -1.12315 D50 -3.07748 -0.00062 -0.08980 0.00000 -0.08967 3.11604 D51 1.04720 0.00124 -0.06775 0.00000 -0.06760 0.97960 D52 1.09200 -0.00036 -0.08402 0.00000 -0.08407 1.00793 D53 -0.95713 -0.00013 -0.07899 0.00000 -0.07894 -1.03607 D54 -3.11564 0.00173 -0.05694 0.00000 -0.05687 3.11068 D55 -3.01170 0.00026 -0.10617 0.00000 -0.10633 -3.11803 D56 1.22235 0.00049 -0.10115 0.00000 -0.10119 1.12116 D57 -0.93616 0.00235 -0.07909 0.00000 -0.07912 -1.01528 D58 1.99039 0.00183 0.11744 0.00000 0.11739 2.10777 D59 -1.04697 -0.00070 0.01569 0.00000 0.01572 -1.03125 D60 -0.10930 0.00163 0.10519 0.00000 0.10518 -0.00412 D61 3.13652 -0.00091 0.00344 0.00000 0.00351 3.14004 D62 -2.26952 0.00260 0.12388 0.00000 0.12398 -2.14554 D63 0.97631 0.00006 0.02213 0.00000 0.02231 0.99862 D64 -0.29562 0.00030 -0.09477 0.00000 -0.09485 -0.39047 D65 1.77200 -0.00022 -0.08478 0.00000 -0.08471 1.68729 D66 -2.31371 -0.00018 -0.08497 0.00000 -0.08519 -2.39891 D67 0.28397 -0.00040 0.14586 0.00000 0.14567 0.42965 D68 -1.77828 -0.00048 0.14881 0.00000 0.14848 -1.62980 D69 2.29346 0.00094 0.13631 0.00000 0.13636 2.42982 D70 -0.02592 0.00000 0.11250 0.00000 0.11243 0.08651 D71 -2.12479 -0.00050 0.13315 0.00000 0.13299 -1.99180 D72 2.10273 -0.00053 0.13211 0.00000 0.13207 2.23480 D73 2.04021 0.00114 0.14173 0.00000 0.14180 2.18202 D74 -0.05866 0.00064 0.16238 0.00000 0.16237 0.10371 D75 -2.11433 0.00061 0.16134 0.00000 0.16145 -1.95287 D76 -2.16751 0.00052 0.13876 0.00000 0.13869 -2.02882 D77 2.01680 0.00001 0.15941 0.00000 0.15926 2.17606 D78 -0.03886 -0.00001 0.15837 0.00000 0.15834 0.11948 D79 0.02632 -0.00154 -0.00745 0.00000 -0.00745 0.01887 D80 2.85431 0.00543 0.26843 0.00000 0.26827 3.12258 D81 -3.00241 -0.00438 -0.11763 0.00000 -0.11753 -3.11994 D82 -0.17443 0.00260 0.15825 0.00000 0.15819 -0.01624 Item Value Threshold Converged? Maximum Force 0.006982 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.303870 0.001800 NO RMS Displacement 0.071874 0.001200 NO Predicted change in Energy=-6.199213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904815 0.070229 0.334711 2 6 0 0.637051 -0.091440 0.235893 3 6 0 1.312006 1.283085 0.510713 4 6 0 0.242602 2.357191 0.832080 5 1 0 2.114764 1.239494 1.261444 6 1 0 1.008225 -0.922041 0.859445 7 1 0 0.726145 3.324189 1.074266 8 1 0 -1.425417 -0.893787 0.167593 9 8 0 0.998150 -0.434411 -1.125840 10 8 0 1.939070 1.641669 -0.751940 11 6 0 2.031940 0.467352 -1.570969 12 1 0 3.005945 -0.017820 -1.432414 13 1 0 1.782144 0.758397 -2.601323 14 6 0 -0.715852 2.494097 -0.376419 15 1 0 -0.150907 2.871883 -1.244790 16 1 0 -1.493567 3.238308 -0.141381 17 6 0 -1.336276 1.121940 -0.712724 18 1 0 -0.981407 0.786857 -1.709237 19 1 0 -2.429953 1.178192 -0.772034 20 6 0 -0.576097 1.803545 1.986073 21 1 0 -0.625464 2.354559 2.910640 22 6 0 -1.176896 0.632579 1.723570 23 1 0 -1.787362 0.064789 2.408513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553465 0.000000 3 C 2.533040 1.555766 0.000000 4 C 2.606557 2.550848 1.549389 0.000000 5 H 3.368067 2.237583 1.099963 2.222295 0.000000 6 H 2.218032 1.102943 2.253104 3.367535 2.461354 7 H 3.714193 3.518143 2.197028 1.107949 2.511823 8 H 1.108279 2.214091 3.514255 3.713851 4.275545 9 O 2.451356 1.449945 2.393033 3.492471 3.122165 10 O 3.426065 2.382171 1.454677 2.428806 2.060663 11 C 3.523330 2.350046 2.348856 3.542297 2.936942 12 H 4.292381 2.898333 2.887478 4.290068 3.103533 13 H 4.039013 3.175415 3.190783 4.088349 3.906797 14 C 2.533091 2.981657 2.523046 1.548498 3.502716 15 H 3.303402 3.405082 2.783197 2.175579 3.752222 16 H 3.257302 3.971032 3.481287 2.176758 4.356975 17 C 1.545761 2.503235 2.921671 2.530834 3.977542 18 H 2.167290 2.678497 3.230195 3.228381 4.314639 19 H 2.185980 3.469062 3.957107 3.332532 4.979281 20 C 2.416492 2.850583 2.452039 1.519372 2.843233 21 H 3.454216 3.838115 3.265194 2.252544 3.387044 22 C 1.522890 2.455156 2.844084 2.404998 3.378896 23 H 2.253790 3.259211 3.833010 3.443980 4.233472 6 7 8 9 10 6 H 0.000000 7 H 4.261007 0.000000 8 H 2.530231 4.821058 0.000000 9 O 2.044319 4.363660 2.785259 0.000000 10 O 3.167908 2.763528 4.312059 2.309814 0.000000 11 C 2.980825 4.106566 4.102269 1.442234 1.434731 12 H 3.171927 4.759197 4.792109 2.073350 2.086905 13 H 3.924250 4.605256 4.548083 2.052922 2.055484 14 C 4.021169 2.207463 3.503883 3.474996 2.813585 15 H 4.490573 2.520282 4.218942 3.502294 2.474739 16 H 4.956725 2.532251 4.144191 4.546062 3.834715 17 C 3.485149 3.506681 2.201377 2.835920 3.316557 18 H 3.671116 4.135417 2.558163 2.398018 3.190033 19 H 4.346696 4.239702 2.486984 3.804938 4.393583 20 C 3.347863 2.199905 3.362115 4.143755 3.721422 21 H 4.196719 2.477761 4.326197 5.167944 4.527642 22 C 2.817501 3.359750 2.193769 3.740112 4.105565 23 H 3.344959 4.326848 2.464061 4.527684 5.134326 11 12 13 14 15 11 C 0.000000 12 H 1.096940 0.000000 13 H 1.099425 1.861868 0.000000 14 C 3.617320 4.612660 3.768666 0.000000 15 H 3.263891 4.283843 3.169179 1.102702 0.000000 16 H 4.706497 5.702171 4.788691 1.101786 1.776095 17 C 3.536941 4.546636 3.663812 1.542998 2.179562 18 H 3.033391 4.077146 2.904108 2.182108 2.291894 19 H 4.588254 5.604956 4.611322 2.196875 2.878565 20 C 4.608667 5.275837 5.262874 2.465312 3.429374 21 H 5.541495 6.138195 6.223026 3.291261 4.214311 22 C 4.601947 5.280097 5.241799 2.843900 3.857239 23 H 5.530407 6.142910 6.190389 3.847794 4.889210 16 17 18 19 20 16 H 0.000000 17 C 2.197768 0.000000 18 H 2.954674 1.109618 0.000000 19 H 2.349174 1.096727 1.769118 0.000000 20 C 2.725134 2.885475 3.853991 3.381568 0.000000 21 H 3.293849 3.892732 4.891589 4.266392 1.077440 22 C 3.219960 2.490061 3.441828 2.845326 1.342024 23 H 4.081604 3.326134 4.257559 3.430519 2.160761 21 22 23 21 H 0.000000 22 C 2.162966 0.000000 23 H 2.616330 1.078981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781844 1.312608 0.029558 2 6 0 0.448805 0.805980 -0.771744 3 6 0 0.417126 -0.748550 -0.825071 4 6 0 -0.842106 -1.289896 -0.102654 5 1 0 0.539695 -1.159015 -1.838192 6 1 0 0.537433 1.300878 -1.753428 7 1 0 -0.888952 -2.394008 -0.181988 8 1 0 -0.810360 2.419690 0.072438 9 8 0 1.662280 1.143825 -0.053636 10 8 0 1.583113 -1.164619 -0.061235 11 6 0 2.469300 -0.044542 0.074973 12 1 0 3.217293 -0.050663 -0.727365 13 1 0 2.864664 -0.054522 1.100800 14 6 0 -0.812510 -0.832499 1.376453 15 1 0 0.053588 -1.293238 1.879987 16 1 0 -1.719687 -1.193442 1.887024 17 6 0 -0.702662 0.704890 1.448637 18 1 0 0.273054 0.988076 1.894770 19 1 0 -1.478753 1.134180 2.093775 20 6 0 -2.029549 -0.602320 -0.755118 21 1 0 -2.791594 -1.199812 -1.227525 22 6 0 -2.003451 0.737020 -0.674409 23 1 0 -2.738186 1.412091 -1.085071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0331899 1.1682018 1.0591213 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.6377011144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.014724 -0.000696 -0.005537 Ang= 1.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 -0.036987 0.001644 0.013665 Ang= -4.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.111328073419 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001949862 -0.000524762 0.004259173 2 6 -0.002554050 -0.001902403 -0.000499365 3 6 0.001129317 0.000494058 -0.005199795 4 6 -0.000626865 0.000562942 0.004076984 5 1 0.001460563 0.000403426 0.001504287 6 1 0.000885884 0.000058866 0.001257988 7 1 -0.000386157 0.000038074 -0.000846117 8 1 0.001401583 0.000187697 -0.000975327 9 8 0.001046169 -0.000086226 0.001193448 10 8 0.003330303 -0.000166566 0.001791609 11 6 -0.005864096 -0.000227769 -0.000557577 12 1 0.001280676 0.000433724 0.000367807 13 1 0.000962168 0.000561934 0.000212524 14 6 0.000009817 0.000247756 -0.000192618 15 1 0.001083440 0.001231503 -0.001373036 16 1 -0.000864402 0.000088943 -0.000650368 17 6 0.000388242 0.000444079 -0.002378943 18 1 -0.000619597 -0.000157561 -0.000233808 19 1 -0.002303755 0.000814354 0.000796732 20 6 0.000924449 -0.002048787 -0.000927879 21 1 -0.000834003 0.000585473 -0.000298894 22 6 0.003266041 -0.001870386 -0.000231904 23 1 -0.001165864 0.000831633 -0.001094920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005864096 RMS 0.001648622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002952445 RMS 0.000720417 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00294 0.00746 0.00830 0.01270 Eigenvalues --- 0.01567 0.02205 0.02690 0.03240 0.03705 Eigenvalues --- 0.04150 0.04459 0.04595 0.04923 0.05127 Eigenvalues --- 0.05223 0.05290 0.05702 0.06806 0.07142 Eigenvalues --- 0.07762 0.07864 0.07971 0.08092 0.08488 Eigenvalues --- 0.08732 0.09095 0.09688 0.10020 0.10725 Eigenvalues --- 0.11308 0.11847 0.12184 0.15917 0.15991 Eigenvalues --- 0.16149 0.18659 0.20715 0.21329 0.21938 Eigenvalues --- 0.24175 0.26219 0.26720 0.27527 0.28129 Eigenvalues --- 0.29873 0.31006 0.31326 0.31397 0.31472 Eigenvalues --- 0.31688 0.32187 0.33259 0.36659 0.37055 Eigenvalues --- 0.37212 0.37228 0.37230 0.37265 0.37352 Eigenvalues --- 0.38096 0.51382 0.65046 RFO step: Lambda=-1.19611526D-03 EMin= 2.23771273D-03 Quartic linear search produced a step of -0.00453. Iteration 1 RMS(Cart)= 0.03382767 RMS(Int)= 0.00094666 Iteration 2 RMS(Cart)= 0.00104337 RMS(Int)= 0.00024296 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00024296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93562 -0.00001 0.00002 -0.00211 -0.00222 2.93340 R2 2.09434 -0.00067 0.00000 -0.00215 -0.00215 2.09219 R3 2.92106 0.00295 0.00002 0.00707 0.00700 2.92807 R4 2.87785 -0.00238 -0.00001 -0.00988 -0.00992 2.86792 R5 2.93997 0.00178 0.00003 -0.00361 -0.00382 2.93615 R6 2.08426 0.00097 -0.00002 0.00631 0.00629 2.09056 R7 2.74000 -0.00104 -0.00001 -0.00361 -0.00353 2.73647 R8 2.92792 0.00157 -0.00001 0.00675 0.00674 2.93466 R9 2.07863 0.00208 0.00000 0.00737 0.00737 2.08600 R10 2.74894 -0.00141 -0.00001 -0.00351 -0.00365 2.74529 R11 2.09372 -0.00032 0.00000 -0.00132 -0.00132 2.09240 R12 2.92624 0.00226 0.00001 0.00367 0.00371 2.92994 R13 2.87120 -0.00052 0.00001 0.00280 0.00306 2.87426 R14 2.72543 -0.00032 0.00001 -0.00374 -0.00362 2.72181 R15 2.71125 -0.00049 -0.00002 -0.00098 -0.00099 2.71026 R16 2.07292 0.00099 0.00001 0.00073 0.00074 2.07366 R17 2.07761 -0.00027 -0.00002 0.00118 0.00116 2.07877 R18 2.08380 0.00206 -0.00002 0.00882 0.00880 2.09261 R19 2.08207 0.00053 0.00002 -0.00163 -0.00162 2.08046 R20 2.91584 0.00103 -0.00001 0.00426 0.00415 2.92000 R21 2.09687 0.00006 0.00000 -0.00061 -0.00061 2.09626 R22 2.07251 0.00230 0.00000 0.00614 0.00614 2.07865 R23 2.03607 0.00008 0.00000 0.00020 0.00020 2.03627 R24 2.53606 -0.00060 -0.00002 0.00228 0.00253 2.53859 R25 2.03898 -0.00047 0.00000 -0.00085 -0.00085 2.03813 A1 1.94563 -0.00026 0.00000 -0.00963 -0.00963 1.93599 A2 1.88047 0.00047 -0.00003 0.01183 0.01177 1.89224 A3 1.84811 -0.00064 -0.00003 -0.00019 -0.00018 1.84793 A4 1.93748 -0.00025 -0.00002 -0.00013 0.00000 1.93748 A5 1.95497 0.00042 0.00001 0.00810 0.00816 1.96313 A6 1.89322 0.00026 0.00006 -0.00986 -0.00995 1.88328 A7 1.90437 0.00064 -0.00003 0.00904 0.00888 1.91325 A8 1.95673 0.00010 0.00002 -0.00014 -0.00007 1.95666 A9 1.90873 0.00012 -0.00001 -0.00132 -0.00119 1.90754 A10 2.00367 -0.00059 -0.00002 -0.00661 -0.00654 1.99713 A11 1.84091 -0.00067 0.00000 -0.00225 -0.00249 1.83841 A12 1.84316 0.00037 0.00004 0.00085 0.00097 1.84414 A13 1.92803 -0.00110 0.00001 -0.00659 -0.00672 1.92131 A14 1.98468 0.00008 -0.00001 0.00131 0.00144 1.98612 A15 1.82500 0.00091 -0.00004 0.01305 0.01252 1.83752 A16 1.97103 0.00031 0.00002 -0.00633 -0.00634 1.96468 A17 1.88249 0.00040 -0.00001 0.01306 0.01345 1.89595 A18 1.86250 -0.00049 0.00003 -0.01222 -0.01216 1.85034 A19 1.92747 0.00011 0.00001 0.00066 0.00061 1.92808 A20 1.90353 0.00055 0.00002 -0.00482 -0.00494 1.89859 A21 1.85130 -0.00054 0.00003 -0.00475 -0.00456 1.84674 A22 1.94288 -0.00066 0.00000 -0.00940 -0.00933 1.93356 A23 1.96837 0.00062 -0.00001 0.01007 0.01003 1.97839 A24 1.86654 -0.00007 -0.00004 0.00828 0.00817 1.87472 A25 1.89703 -0.00026 -0.00003 0.00461 0.00404 1.90107 A26 1.89826 -0.00107 -0.00003 0.00158 0.00034 1.89860 A27 1.86417 0.00151 -0.00003 0.01453 0.01387 1.87803 A28 1.89751 0.00000 0.00000 0.00243 0.00265 1.90016 A29 1.86702 0.00110 0.00000 0.00966 0.00970 1.87672 A30 1.92558 -0.00156 0.00003 -0.01944 -0.01938 1.90620 A31 1.87928 -0.00059 0.00000 -0.00045 -0.00037 1.87890 A32 2.02328 -0.00022 0.00000 -0.00415 -0.00425 2.01904 A33 1.90474 -0.00009 0.00004 -0.00323 -0.00302 1.90172 A34 1.90724 0.00061 -0.00002 0.00645 0.00661 1.91385 A35 1.91809 -0.00023 -0.00002 0.00181 0.00121 1.91930 A36 1.87362 -0.00022 -0.00001 -0.00042 -0.00052 1.87310 A37 1.91668 0.00077 0.00003 0.00341 0.00357 1.92026 A38 1.94265 -0.00081 -0.00001 -0.00802 -0.00783 1.93482 A39 1.92317 -0.00040 0.00000 -0.00022 -0.00096 1.92221 A40 1.89001 0.00013 -0.00003 0.00701 0.00717 1.89717 A41 1.92825 0.00023 0.00002 -0.00493 -0.00473 1.92352 A42 1.91314 0.00026 -0.00001 0.00645 0.00659 1.91973 A43 1.94674 -0.00023 0.00001 -0.00943 -0.00920 1.93753 A44 1.86068 0.00004 0.00000 0.00181 0.00174 1.86242 A45 2.08299 -0.00034 0.00000 -0.00213 -0.00344 2.07955 A46 1.99392 0.00061 0.00000 0.00394 0.00337 1.99729 A47 2.20627 -0.00027 0.00000 -0.00161 -0.00294 2.20334 A48 2.00490 0.00050 0.00000 -0.00200 -0.00191 2.00299 A49 2.07796 -0.00055 -0.00001 -0.00092 -0.00118 2.07678 A50 2.19972 0.00009 -0.00001 0.00395 0.00369 2.20340 D1 -3.11918 -0.00035 -0.00010 0.00715 0.00694 -3.11224 D2 -0.87965 -0.00056 -0.00014 0.00546 0.00528 -0.87437 D3 1.15855 0.00003 -0.00008 0.00559 0.00569 1.16423 D4 1.03414 -0.00019 -0.00006 0.00546 0.00520 1.03934 D5 -3.00952 -0.00040 -0.00010 0.00377 0.00354 -3.00598 D6 -0.97132 0.00019 -0.00005 0.00390 0.00395 -0.96738 D7 -0.98890 -0.00040 -0.00010 0.01132 0.01119 -0.97771 D8 1.25063 -0.00061 -0.00014 0.00963 0.00953 1.26016 D9 -2.99436 -0.00002 -0.00008 0.00976 0.00994 -2.98443 D10 -1.10955 0.00019 -0.00016 0.04841 0.04835 -1.06119 D11 0.98281 0.00035 -0.00019 0.06044 0.06028 1.04309 D12 3.01457 0.00060 -0.00019 0.06396 0.06389 3.07846 D13 3.03874 0.00035 -0.00013 0.05265 0.05255 3.09129 D14 -1.15209 0.00051 -0.00016 0.06468 0.06448 -1.08761 D15 0.87967 0.00077 -0.00017 0.06820 0.06809 0.94776 D16 0.88365 -0.00019 -0.00017 0.04928 0.04908 0.93274 D17 2.97601 -0.00002 -0.00020 0.06131 0.06101 3.03702 D18 -1.27541 0.00023 -0.00020 0.06483 0.06462 -1.21079 D19 1.02059 0.00051 0.00004 0.00618 0.00631 1.02690 D20 -2.08595 -0.00041 -0.00045 -0.02364 -0.02406 -2.11001 D21 -3.13831 0.00002 0.00004 -0.00102 -0.00087 -3.13918 D22 0.03833 -0.00090 -0.00045 -0.03085 -0.03124 0.00709 D23 -0.99376 0.00016 0.00006 -0.00272 -0.00248 -0.99624 D24 2.18288 -0.00076 -0.00043 -0.03255 -0.03285 2.15003 D25 0.02765 0.00033 0.00013 -0.02181 -0.02168 0.00596 D26 2.26488 -0.00012 0.00015 -0.03500 -0.03481 2.23007 D27 -1.99340 -0.00011 0.00016 -0.04100 -0.04100 -2.03439 D28 -2.18539 0.00013 0.00015 -0.02403 -0.02389 -2.20928 D29 0.05184 -0.00033 0.00017 -0.03722 -0.03702 0.01482 D30 2.07675 -0.00032 0.00017 -0.04322 -0.04321 2.03354 D31 2.07647 0.00042 0.00011 -0.02011 -0.02004 2.05643 D32 -1.96948 -0.00003 0.00013 -0.03329 -0.03317 -2.00266 D33 0.05543 -0.00002 0.00014 -0.03929 -0.03936 0.01607 D34 2.24766 -0.00013 -0.00001 0.00534 0.00508 2.25274 D35 0.20179 -0.00057 0.00002 -0.00336 -0.00337 0.19842 D36 -1.92673 0.00026 0.00003 0.00497 0.00491 -1.92181 D37 3.09531 -0.00023 -0.00009 0.02129 0.02142 3.11672 D38 -1.04752 -0.00061 -0.00008 0.00678 0.00695 -1.04057 D39 0.95723 -0.00071 -0.00010 0.01165 0.01175 0.96898 D40 0.85064 0.00034 -0.00010 0.03021 0.03013 0.88077 D41 2.99100 -0.00004 -0.00008 0.01570 0.01566 3.00666 D42 -1.28743 -0.00014 -0.00011 0.02056 0.02045 -1.26697 D43 -1.20309 0.00050 -0.00014 0.04054 0.04021 -1.16288 D44 0.93727 0.00012 -0.00012 0.02603 0.02574 0.96301 D45 2.94202 0.00002 -0.00015 0.03089 0.03054 2.97256 D46 -0.29523 0.00074 -0.00025 0.06970 0.06951 -0.22571 D47 -2.34774 0.00137 -0.00024 0.06472 0.06448 -2.28326 D48 1.81293 0.00105 -0.00027 0.07191 0.07154 1.88446 D49 -1.12315 -0.00025 -0.00018 0.04050 0.04037 -1.08278 D50 3.11604 -0.00028 -0.00017 0.03918 0.03897 -3.12818 D51 0.97960 0.00049 -0.00013 0.04379 0.04362 1.02321 D52 1.00793 -0.00017 -0.00016 0.03194 0.03184 1.03977 D53 -1.03607 -0.00020 -0.00015 0.03061 0.03043 -1.00563 D54 3.11068 0.00057 -0.00011 0.03523 0.03509 -3.13742 D55 -3.11803 0.00014 -0.00020 0.04413 0.04391 -3.07412 D56 1.12116 0.00011 -0.00019 0.04280 0.04251 1.16366 D57 -1.01528 0.00088 -0.00015 0.04742 0.04716 -0.96812 D58 2.10777 0.00032 0.00023 0.08656 0.08678 2.19455 D59 -1.03125 -0.00023 0.00003 0.00608 0.00603 -1.02522 D60 -0.00412 0.00018 0.00020 0.08296 0.08316 0.07904 D61 3.14004 -0.00037 0.00001 0.00248 0.00241 -3.14074 D62 -2.14554 0.00066 0.00024 0.08265 0.08275 -2.06280 D63 0.99862 0.00012 0.00004 0.00217 0.00200 1.00061 D64 -0.39047 0.00060 -0.00018 0.04468 0.04474 -0.34573 D65 1.68729 -0.00040 -0.00016 0.03105 0.03091 1.71820 D66 -2.39891 0.00003 -0.00016 0.03365 0.03361 -2.36530 D67 0.42965 -0.00085 0.00028 -0.07384 -0.07355 0.35609 D68 -1.62980 -0.00088 0.00029 -0.07470 -0.07414 -1.70394 D69 2.42982 0.00088 0.00026 -0.05581 -0.05561 2.37421 D70 0.08651 -0.00014 0.00022 -0.06299 -0.06279 0.02372 D71 -1.99180 -0.00022 0.00026 -0.07546 -0.07515 -2.06695 D72 2.23480 -0.00030 0.00025 -0.07603 -0.07581 2.15900 D73 2.18202 0.00008 0.00027 -0.06371 -0.06351 2.11851 D74 0.10371 0.00000 0.00031 -0.07618 -0.07587 0.02784 D75 -1.95287 -0.00007 0.00031 -0.07674 -0.07653 -2.02940 D76 -2.02882 -0.00021 0.00027 -0.06705 -0.06676 -2.09558 D77 2.17606 -0.00029 0.00031 -0.07952 -0.07911 2.09694 D78 0.11948 -0.00036 0.00030 -0.08008 -0.07977 0.03970 D79 0.01887 -0.00023 -0.00001 -0.01560 -0.01565 0.00322 D80 3.12258 0.00075 0.00052 0.01652 0.01717 3.13974 D81 -3.11994 -0.00082 -0.00023 -0.10277 -0.10310 3.06014 D82 -0.01624 0.00016 0.00030 -0.07065 -0.07029 -0.08653 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.165305 0.001800 NO RMS Displacement 0.033952 0.001200 NO Predicted change in Energy=-7.112849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899205 0.061451 0.339720 2 6 0 0.641899 -0.091911 0.234464 3 6 0 1.323087 1.274497 0.522616 4 6 0 0.247952 2.351722 0.831397 5 1 0 2.108754 1.226081 1.296499 6 1 0 1.019856 -0.930228 0.849455 7 1 0 0.727690 3.322436 1.062853 8 1 0 -1.405692 -0.907872 0.167553 9 8 0 0.998231 -0.417038 -1.130911 10 8 0 1.998534 1.633614 -0.712406 11 6 0 2.029848 0.486076 -1.572128 12 1 0 3.002882 -0.011773 -1.474707 13 1 0 1.765277 0.821401 -2.585858 14 6 0 -0.694384 2.481790 -0.392944 15 1 0 -0.103993 2.818432 -1.267218 16 1 0 -1.454979 3.252636 -0.194598 17 6 0 -1.357706 1.119376 -0.695372 18 1 0 -1.068883 0.773636 -1.709067 19 1 0 -2.454335 1.204977 -0.690944 20 6 0 -0.576048 1.796622 1.983049 21 1 0 -0.696994 2.388802 2.875127 22 6 0 -1.167372 0.618140 1.725872 23 1 0 -1.790388 0.055992 2.403416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552289 0.000000 3 C 2.538407 1.553743 0.000000 4 C 2.608267 2.546147 1.552957 0.000000 5 H 3.364462 2.239796 1.103862 2.223954 0.000000 6 H 2.219472 1.106274 2.249352 3.371552 2.456668 7 H 3.715337 3.514449 2.200093 1.107251 2.521236 8 H 1.107140 2.205199 3.512128 3.714860 4.263755 9 O 2.447851 1.448078 2.387672 3.475573 3.134553 10 O 3.460572 2.390493 1.452747 2.442037 2.052786 11 C 3.523468 2.350371 2.347142 3.526006 2.963588 12 H 4.303928 2.915807 2.909554 4.300449 3.164069 13 H 4.029392 3.170226 3.172293 4.040023 3.918474 14 C 2.537083 2.967023 2.523093 1.550459 3.505510 15 H 3.288701 3.358794 2.761123 2.178501 3.742255 16 H 3.282993 3.970766 3.484979 2.182724 4.362394 17 C 1.549466 2.515995 2.948594 2.535317 3.999409 18 H 2.175667 2.730065 3.309500 3.267777 4.397216 19 H 2.188230 3.482092 3.968183 3.306796 4.977163 20 C 2.411592 2.847367 2.451977 1.520991 2.829316 21 H 3.447570 3.862599 3.294952 2.251918 3.422895 22 C 1.517640 2.449884 2.842712 2.410090 3.359606 23 H 2.247905 3.262246 3.836129 3.449124 4.218730 6 7 8 9 10 6 H 0.000000 7 H 4.268027 0.000000 8 H 2.519678 4.821658 0.000000 9 O 2.045894 4.343899 2.775928 0.000000 10 O 3.157611 2.760201 4.338460 2.319682 0.000000 11 C 2.981622 4.084566 4.095427 1.440320 1.434206 12 H 3.190248 4.767878 4.789107 2.073900 2.072949 13 H 3.927497 4.543661 4.541663 2.058874 2.055218 14 C 4.015476 2.201891 3.508551 3.436968 2.841349 15 H 4.449247 2.524866 4.199801 3.420781 2.476334 16 H 4.971037 2.519940 4.176531 4.512364 3.849170 17 C 3.498595 3.506237 2.203787 2.846173 3.395449 18 H 3.716452 4.172241 2.542167 2.454572 3.337954 19 H 4.359121 4.205320 2.510140 3.839884 4.473503 20 C 3.356733 2.207850 3.361342 4.132238 3.731021 21 H 4.250515 2.487114 4.324496 5.176376 4.550448 22 C 2.819489 3.368096 2.194053 3.731305 4.123026 23 H 3.359300 4.336759 2.464976 4.526767 5.152977 11 12 13 14 15 11 C 0.000000 12 H 1.097333 0.000000 13 H 1.100040 1.860243 0.000000 14 C 3.576981 4.588883 3.689945 0.000000 15 H 3.175867 4.207824 3.036629 1.107359 0.000000 16 H 4.657839 5.671646 4.690317 1.100931 1.778822 17 C 3.556021 4.571825 3.662751 1.545196 2.187600 18 H 3.115056 4.153439 2.967070 2.188658 2.303787 19 H 4.626143 5.645882 4.641438 2.194649 2.908511 20 C 4.598642 5.294819 5.225683 2.475641 3.439646 21 H 5.552847 6.194587 6.192082 3.269394 4.206573 22 C 4.595265 5.294480 5.218501 2.861169 3.864019 23 H 5.530292 6.166026 6.174258 3.860745 4.893726 16 17 18 19 20 16 H 0.000000 17 C 2.193407 0.000000 18 H 2.930551 1.109294 0.000000 19 H 2.331948 1.099974 1.772599 0.000000 20 C 2.763085 2.871165 3.862785 3.320880 0.000000 21 H 3.277798 3.846614 4.874618 4.148078 1.077548 22 C 3.272842 2.479896 3.439867 2.800295 1.343363 23 H 4.132882 3.304616 4.236520 3.366907 2.163591 21 22 23 21 H 0.000000 22 C 2.162703 0.000000 23 H 2.619164 1.078530 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804446 1.306062 -0.012458 2 6 0 0.439697 0.792998 -0.786069 3 6 0 0.432971 -0.760488 -0.813509 4 6 0 -0.817176 -1.301586 -0.067840 5 1 0 0.541042 -1.188553 -1.825236 6 1 0 0.536526 1.267705 -1.780614 7 1 0 -0.841830 -2.407921 -0.105516 8 1 0 -0.837117 2.412698 -0.005544 9 8 0 1.638452 1.157975 -0.060322 10 8 0 1.620815 -1.161560 -0.079586 11 6 0 2.460636 -0.013334 0.102684 12 1 0 3.240351 -0.009912 -0.669439 13 1 0 2.819446 -0.024151 1.142504 14 6 0 -0.778477 -0.801769 1.399337 15 1 0 0.125577 -1.207232 1.893838 16 1 0 -1.652398 -1.188928 1.945614 17 6 0 -0.750534 0.742870 1.430024 18 1 0 0.182659 1.095750 1.914955 19 1 0 -1.585964 1.140729 2.024757 20 6 0 -2.015339 -0.648580 -0.739705 21 1 0 -2.807544 -1.271721 -1.120775 22 6 0 -2.006939 0.694370 -0.707494 23 1 0 -2.757244 1.346957 -1.125105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0254185 1.1672770 1.0580202 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4024315713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.011863 0.001631 -0.007649 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.111890499119 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249444 -0.000521627 0.001324108 2 6 -0.000894020 -0.002199084 -0.000802956 3 6 0.001276921 0.002695919 -0.001628772 4 6 0.000060611 -0.001521821 0.002257102 5 1 0.000195506 0.000310504 0.000665159 6 1 0.000140319 0.000801382 0.000431929 7 1 -0.000320421 -0.000223128 0.000230844 8 1 0.000390194 -0.000082822 -0.000946728 9 8 0.001271218 0.000112404 -0.000289323 10 8 0.000042075 -0.000185169 0.002825172 11 6 -0.003358497 -0.000044729 -0.001894604 12 1 0.001191616 -0.000648822 -0.000090106 13 1 0.000256821 -0.000220434 0.000436345 14 6 0.000442601 -0.001339299 -0.000650578 15 1 -0.000106997 0.000193981 0.000493461 16 1 -0.000450141 0.000526248 -0.000233039 17 6 0.001009499 0.000396339 -0.001806517 18 1 -0.000194105 0.000029287 0.000800347 19 1 -0.000876077 0.000157464 0.000593973 20 6 -0.003515951 0.000864780 -0.003871039 21 1 0.001934741 -0.000991595 0.001005621 22 6 0.002471927 0.001116667 0.001484081 23 1 -0.000718394 0.000773556 -0.000334479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871039 RMS 0.001267753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001748326 RMS 0.000442251 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -5.62D-04 DEPred=-7.11D-04 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.8917D+00 1.2927D+00 Trust test= 7.91D-01 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00573 0.00752 0.00837 0.01291 Eigenvalues --- 0.01501 0.02140 0.02643 0.03216 0.03693 Eigenvalues --- 0.04165 0.04490 0.04597 0.04949 0.05130 Eigenvalues --- 0.05223 0.05245 0.05600 0.06768 0.07052 Eigenvalues --- 0.07771 0.07823 0.07985 0.08056 0.08432 Eigenvalues --- 0.08702 0.09058 0.09769 0.09984 0.10646 Eigenvalues --- 0.11398 0.11855 0.12086 0.15773 0.15976 Eigenvalues --- 0.16267 0.18929 0.20818 0.20969 0.22171 Eigenvalues --- 0.24256 0.26176 0.26981 0.27757 0.28340 Eigenvalues --- 0.29431 0.30442 0.31196 0.31334 0.31429 Eigenvalues --- 0.31492 0.32123 0.33277 0.36449 0.36933 Eigenvalues --- 0.37148 0.37227 0.37230 0.37256 0.37464 Eigenvalues --- 0.38197 0.51439 0.65097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.28287622D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94849 0.05151 Iteration 1 RMS(Cart)= 0.05322259 RMS(Int)= 0.00479556 Iteration 2 RMS(Cart)= 0.00339483 RMS(Int)= 0.00113306 Iteration 3 RMS(Cart)= 0.00001926 RMS(Int)= 0.00113287 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93340 -0.00012 0.00011 -0.00042 -0.00069 2.93272 R2 2.09219 0.00004 0.00011 -0.00194 -0.00183 2.09036 R3 2.92807 0.00030 -0.00036 0.01287 0.01217 2.94024 R4 2.86792 0.00050 0.00051 -0.01332 -0.01274 2.85519 R5 2.93615 0.00106 0.00020 -0.00091 -0.00162 2.93453 R6 2.09056 -0.00032 -0.00032 0.00500 0.00468 2.09523 R7 2.73647 0.00031 0.00018 -0.00720 -0.00670 2.72977 R8 2.93466 -0.00051 -0.00035 0.00986 0.00936 2.94402 R9 2.08600 0.00059 -0.00038 0.00934 0.00896 2.09495 R10 2.74529 -0.00169 0.00019 -0.01437 -0.01456 2.73073 R11 2.09240 -0.00029 0.00007 -0.00109 -0.00102 2.09138 R12 2.92994 0.00042 -0.00019 0.00540 0.00512 2.93506 R13 2.87426 -0.00175 -0.00016 -0.00121 -0.00026 2.87400 R14 2.72181 -0.00083 0.00019 -0.00795 -0.00748 2.71433 R15 2.71026 0.00157 0.00005 -0.00466 -0.00470 2.70556 R16 2.07366 0.00134 -0.00004 0.00476 0.00472 2.07838 R17 2.07877 -0.00053 -0.00006 -0.00091 -0.00097 2.07780 R18 2.09261 -0.00039 -0.00045 0.00926 0.00881 2.10141 R19 2.08046 0.00064 0.00008 -0.00042 -0.00033 2.08012 R20 2.92000 -0.00043 -0.00021 0.00376 0.00291 2.92291 R21 2.09626 -0.00079 0.00003 -0.00321 -0.00318 2.09308 R22 2.07865 0.00089 -0.00032 0.01013 0.00981 2.08846 R23 2.03627 0.00007 -0.00001 0.00165 0.00164 2.03791 R24 2.53859 -0.00171 -0.00013 -0.00449 -0.00320 2.53538 R25 2.03813 -0.00020 0.00004 -0.00103 -0.00098 2.03714 A1 1.93599 -0.00021 0.00050 -0.01405 -0.01358 1.92241 A2 1.89224 0.00006 -0.00061 0.01078 0.01024 1.90248 A3 1.84793 0.00001 0.00001 0.00114 0.00116 1.84909 A4 1.93748 -0.00017 0.00000 -0.00229 -0.00215 1.93533 A5 1.96313 0.00062 -0.00042 0.01297 0.01265 1.97578 A6 1.88328 -0.00032 0.00051 -0.00818 -0.00789 1.87539 A7 1.91325 -0.00029 -0.00046 0.00703 0.00603 1.91928 A8 1.95666 0.00037 0.00000 0.00364 0.00390 1.96056 A9 1.90754 -0.00006 0.00006 -0.00639 -0.00583 1.90171 A10 1.99713 -0.00044 0.00034 -0.01287 -0.01225 1.98488 A11 1.83841 0.00017 0.00013 -0.00034 -0.00076 1.83765 A12 1.84414 0.00028 -0.00005 0.00859 0.00864 1.85278 A13 1.92131 -0.00018 0.00035 -0.00826 -0.00829 1.91301 A14 1.98612 0.00001 -0.00007 0.00530 0.00579 1.99191 A15 1.83752 -0.00016 -0.00064 0.01220 0.01024 1.84776 A16 1.96468 -0.00006 0.00033 -0.00669 -0.00647 1.95821 A17 1.89595 0.00021 -0.00069 0.01031 0.01071 1.90666 A18 1.85034 0.00021 0.00063 -0.01100 -0.01027 1.84007 A19 1.92808 -0.00019 -0.00003 0.00110 0.00096 1.92904 A20 1.89859 -0.00010 0.00025 -0.01230 -0.01245 1.88614 A21 1.84674 0.00048 0.00023 0.00418 0.00483 1.85157 A22 1.93356 0.00015 0.00048 -0.00817 -0.00761 1.92595 A23 1.97839 -0.00009 -0.00052 0.00739 0.00651 1.98490 A24 1.87472 -0.00024 -0.00042 0.00766 0.00750 1.88221 A25 1.90107 -0.00017 -0.00021 0.00563 0.00361 1.90469 A26 1.89860 0.00031 -0.00002 0.00881 0.00534 1.90394 A27 1.87803 0.00007 -0.00071 0.02080 0.01811 1.89615 A28 1.90016 -0.00022 -0.00014 -0.00119 -0.00082 1.89934 A29 1.87672 0.00022 -0.00050 0.01087 0.01072 1.88743 A30 1.90620 -0.00015 0.00100 -0.02327 -0.02186 1.88434 A31 1.87890 0.00028 0.00002 -0.00017 0.00012 1.87903 A32 2.01904 -0.00017 0.00022 -0.00437 -0.00426 2.01477 A33 1.90172 -0.00016 0.00016 -0.00345 -0.00288 1.89883 A34 1.91385 0.00007 -0.00034 0.00904 0.00911 1.92296 A35 1.91930 0.00011 -0.00006 -0.00141 -0.00285 1.91646 A36 1.87310 -0.00012 0.00003 -0.00339 -0.00356 1.86954 A37 1.92026 0.00029 -0.00018 0.00993 0.00999 1.93024 A38 1.93482 -0.00020 0.00040 -0.01062 -0.00963 1.92519 A39 1.92221 -0.00022 0.00005 -0.00144 -0.00312 1.91909 A40 1.89717 -0.00014 -0.00037 0.00731 0.00743 1.90461 A41 1.92352 0.00001 0.00024 -0.00707 -0.00640 1.91712 A42 1.91973 0.00035 -0.00034 0.00866 0.00870 1.92842 A43 1.93753 -0.00012 0.00047 -0.01126 -0.01024 1.92730 A44 1.86242 0.00013 -0.00009 0.00443 0.00412 1.86654 A45 2.07955 -0.00032 0.00018 0.00274 -0.00492 2.07462 A46 1.99729 0.00061 -0.00017 0.00785 0.00505 2.00234 A47 2.20334 -0.00022 0.00015 0.00405 -0.00364 2.19970 A48 2.00299 0.00006 0.00010 -0.00427 -0.00422 1.99877 A49 2.07678 0.00020 0.00006 -0.00090 -0.00456 2.07222 A50 2.20340 -0.00026 -0.00019 0.00574 0.00172 2.20513 D1 -3.11224 -0.00007 -0.00036 0.01438 0.01383 -3.09841 D2 -0.87437 -0.00061 -0.00027 0.00572 0.00539 -0.86898 D3 1.16423 -0.00008 -0.00029 0.01446 0.01468 1.17892 D4 1.03934 0.00023 -0.00027 0.01901 0.01842 1.05775 D5 -3.00598 -0.00030 -0.00018 0.01034 0.00997 -2.99600 D6 -0.96738 0.00023 -0.00020 0.01908 0.01927 -0.94811 D7 -0.97771 0.00057 -0.00058 0.02277 0.02208 -0.95564 D8 1.26016 0.00004 -0.00049 0.01410 0.01363 1.27379 D9 -2.98443 0.00056 -0.00051 0.02284 0.02293 -2.96150 D10 -1.06119 -0.00027 -0.00249 0.06746 0.06519 -0.99600 D11 1.04309 -0.00006 -0.00310 0.08179 0.07866 1.12175 D12 3.07846 0.00003 -0.00329 0.08739 0.08432 -3.12040 D13 3.09129 0.00006 -0.00271 0.07926 0.07671 -3.11518 D14 -1.08761 0.00027 -0.00332 0.09359 0.09018 -0.99743 D15 0.94776 0.00035 -0.00351 0.09919 0.09584 1.04360 D16 0.93274 -0.00039 -0.00253 0.07005 0.06763 1.00037 D17 3.03702 -0.00018 -0.00314 0.08438 0.08110 3.11812 D18 -1.21079 -0.00010 -0.00333 0.08998 0.08676 -1.12403 D19 1.02690 0.00002 -0.00032 0.03628 0.03602 1.06292 D20 -2.11001 -0.00028 0.00124 -0.08959 -0.08807 -2.19808 D21 -3.13918 0.00014 0.00004 0.02733 0.02746 -3.11172 D22 0.00709 -0.00016 0.00161 -0.09854 -0.09664 -0.08954 D23 -0.99624 0.00010 0.00013 0.02716 0.02739 -0.96885 D24 2.15003 -0.00020 0.00169 -0.09871 -0.09670 2.05333 D25 0.00596 0.00009 0.00112 -0.04278 -0.04150 -0.03554 D26 2.23007 -0.00013 0.00179 -0.05451 -0.05255 2.17752 D27 -2.03439 0.00003 0.00211 -0.05751 -0.05557 -2.08996 D28 -2.20928 0.00019 0.00123 -0.04345 -0.04213 -2.25141 D29 0.01482 -0.00003 0.00191 -0.05518 -0.05318 -0.03836 D30 2.03354 0.00013 0.00223 -0.05817 -0.05620 1.97734 D31 2.05643 -0.00003 0.00103 -0.04697 -0.04577 2.01066 D32 -2.00266 -0.00025 0.00171 -0.05870 -0.05682 -2.05948 D33 0.01607 -0.00009 0.00203 -0.06169 -0.05984 -0.04377 D34 2.25274 -0.00045 -0.00026 -0.01215 -0.01314 2.23960 D35 0.19842 -0.00017 0.00017 -0.01704 -0.01690 0.18152 D36 -1.92181 0.00012 -0.00025 -0.00631 -0.00668 -1.92850 D37 3.11672 -0.00020 -0.00110 0.02850 0.02802 -3.13844 D38 -1.04057 -0.00020 -0.00036 0.01107 0.01126 -1.02932 D39 0.96898 -0.00028 -0.00060 0.01625 0.01645 0.98543 D40 0.88077 -0.00002 -0.00155 0.03342 0.03201 0.91279 D41 3.00666 -0.00002 -0.00081 0.01599 0.01525 3.02191 D42 -1.26697 -0.00010 -0.00105 0.02117 0.02045 -1.24652 D43 -1.16288 -0.00037 -0.00207 0.04436 0.04172 -1.12116 D44 0.96301 -0.00037 -0.00133 0.02693 0.02495 0.98796 D45 2.97256 -0.00045 -0.00157 0.03211 0.03015 3.00271 D46 -0.22571 0.00048 -0.00358 0.11943 0.11573 -0.10998 D47 -2.28326 0.00067 -0.00332 0.11758 0.11461 -2.16865 D48 1.88446 0.00051 -0.00368 0.12620 0.12240 2.00686 D49 -1.08278 0.00007 -0.00208 0.06400 0.06211 -1.02068 D50 -3.12818 0.00026 -0.00201 0.06492 0.06288 -3.06530 D51 1.02321 0.00039 -0.00225 0.07317 0.07082 1.09403 D52 1.03977 -0.00014 -0.00164 0.05213 0.05060 1.09037 D53 -1.00563 0.00005 -0.00157 0.05306 0.05138 -0.95426 D54 -3.13742 0.00018 -0.00181 0.06131 0.05931 -3.07811 D55 -3.07412 -0.00032 -0.00226 0.06128 0.05887 -3.01525 D56 1.16366 -0.00013 -0.00219 0.06221 0.05965 1.22331 D57 -0.96812 0.00000 -0.00243 0.07046 0.06758 -0.90054 D58 2.19455 -0.00076 -0.00447 -0.14957 -0.15383 2.04073 D59 -1.02522 0.00018 -0.00031 0.04011 0.03949 -0.98573 D60 0.07904 -0.00079 -0.00428 -0.15814 -0.16224 -0.08321 D61 -3.14074 0.00015 -0.00012 0.03154 0.03108 -3.10966 D62 -2.06280 -0.00075 -0.00426 -0.15805 -0.16224 -2.22504 D63 1.00061 0.00019 -0.00010 0.03162 0.03108 1.03169 D64 -0.34573 0.00059 -0.00230 0.09036 0.08822 -0.25752 D65 1.71820 0.00032 -0.00159 0.07368 0.07184 1.79004 D66 -2.36530 0.00011 -0.00173 0.07461 0.07307 -2.29223 D67 0.35609 -0.00047 0.00379 -0.13257 -0.12891 0.22718 D68 -1.70394 -0.00016 0.00382 -0.13020 -0.12598 -1.82992 D69 2.37421 -0.00004 0.00286 -0.10949 -0.10693 2.26728 D70 0.02372 -0.00007 0.00323 -0.09957 -0.09631 -0.07259 D71 -2.06695 0.00002 0.00387 -0.11318 -0.10908 -2.17603 D72 2.15900 -0.00029 0.00390 -0.11715 -0.11327 2.04573 D73 2.11851 -0.00001 0.00327 -0.09847 -0.09539 2.02312 D74 0.02784 0.00008 0.00391 -0.11207 -0.10816 -0.08032 D75 -2.02940 -0.00023 0.00394 -0.11605 -0.11234 -2.14174 D76 -2.09558 -0.00010 0.00344 -0.10300 -0.09954 -2.19511 D77 2.09694 -0.00002 0.00407 -0.11660 -0.11231 1.98464 D78 0.03970 -0.00032 0.00411 -0.12058 -0.11649 -0.07679 D79 0.00322 -0.00025 0.00081 -0.06370 -0.06279 -0.05957 D80 3.13974 0.00007 -0.00088 0.07279 0.07235 -3.07109 D81 3.06014 0.00076 0.00531 0.14168 0.14662 -3.07643 D82 -0.08653 0.00108 0.00362 0.27817 0.28176 0.19523 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.232154 0.001800 NO RMS Displacement 0.054034 0.001200 NO Predicted change in Energy=-7.335887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892398 0.048980 0.350555 2 6 0 0.649166 -0.093767 0.242479 3 6 0 1.330752 1.266463 0.553405 4 6 0 0.241709 2.347400 0.822931 5 1 0 2.084993 1.220467 1.364580 6 1 0 1.037789 -0.936484 0.849215 7 1 0 0.711424 3.324956 1.043307 8 1 0 -1.378888 -0.928520 0.173244 9 8 0 0.998149 -0.390348 -1.127527 10 8 0 2.068379 1.620219 -0.637775 11 6 0 2.007904 0.532134 -1.566341 12 1 0 2.982602 0.022734 -1.555944 13 1 0 1.698876 0.940671 -2.539251 14 6 0 -0.656074 2.452082 -0.440142 15 1 0 -0.018650 2.717683 -1.311770 16 1 0 -1.391076 3.262254 -0.317448 17 6 0 -1.377131 1.105540 -0.683642 18 1 0 -1.169788 0.734074 -1.706297 19 1 0 -2.471851 1.234210 -0.603476 20 6 0 -0.613806 1.809465 1.959467 21 1 0 -0.640408 2.350266 2.892099 22 6 0 -1.161985 0.606861 1.728565 23 1 0 -1.845660 0.081513 2.375636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551926 0.000000 3 C 2.542795 1.552888 0.000000 4 C 2.606160 2.542094 1.557910 0.000000 5 H 3.356409 2.246758 1.108602 2.227343 0.000000 6 H 2.223830 1.108750 2.241942 3.379102 2.452483 7 H 3.712703 3.511819 2.204760 1.106712 2.533532 8 H 1.106173 2.194222 3.507794 3.712153 4.246869 9 O 2.439652 1.444530 2.383523 3.445541 3.160150 10 O 3.494537 2.393066 1.445043 2.449322 2.041936 11 C 3.509940 2.347287 2.343310 3.481847 3.011651 12 H 4.318686 2.948360 2.953781 4.309943 3.281726 13 H 3.982561 3.148012 3.131482 3.925110 3.932845 14 C 2.540856 2.941254 2.517997 1.553167 3.505331 15 H 3.263240 3.281147 2.721361 2.182165 3.718847 16 H 3.319644 3.967239 3.485673 2.191668 4.368200 17 C 1.555907 2.530201 2.981411 2.536262 4.024267 18 H 2.185621 2.791352 3.412095 3.315440 4.501162 19 H 2.193084 3.495699 3.974821 3.261478 4.963694 20 C 2.401149 2.857522 2.460318 1.520853 2.825654 21 H 3.437857 3.828418 3.244933 2.249355 3.322284 22 C 1.510901 2.445322 2.833692 2.412469 3.324434 23 H 2.238464 3.287132 3.848925 3.449964 4.215387 6 7 8 9 10 6 H 0.000000 7 H 4.278324 0.000000 8 H 2.509447 4.818555 0.000000 9 O 2.051181 4.312565 2.762597 0.000000 10 O 3.132090 2.751998 4.363196 2.329728 0.000000 11 C 2.988791 4.036209 4.077993 1.436362 1.431720 12 H 3.238393 4.776927 4.787230 2.071770 2.056890 13 H 3.929688 4.415269 4.508231 2.062910 2.052786 14 C 4.001749 2.198313 3.511008 3.359816 2.855469 15 H 4.374798 2.539326 4.165371 3.275315 2.452425 16 H 4.988977 2.505213 4.219422 4.439159 3.842749 17 C 3.514448 3.502888 2.207183 2.841948 3.484041 18 H 3.767599 4.220420 2.518059 2.509832 3.523170 19 H 4.374905 4.149259 2.544655 3.867133 4.556739 20 C 3.391262 2.211853 3.357455 4.119115 3.738394 21 H 4.218109 2.489077 4.322958 5.133540 4.508936 22 C 2.827397 3.371539 2.196239 3.717239 4.130583 23 H 3.417683 4.339781 2.467504 4.536746 5.173777 11 12 13 14 15 11 C 0.000000 12 H 1.099833 0.000000 13 H 1.099525 1.859422 0.000000 14 C 3.471499 4.515164 3.498058 0.000000 15 H 2.991380 4.041025 2.759416 1.112020 0.000000 16 H 4.535014 5.581883 4.458022 1.100755 1.780109 17 C 3.544913 4.576095 3.596149 1.546736 2.199777 18 H 3.187177 4.215561 2.994283 2.195131 2.327117 19 H 4.635539 5.667973 4.607424 2.192472 2.953060 20 C 4.575615 5.337103 5.132423 2.484526 3.446746 21 H 5.495166 6.191017 6.079373 3.333834 4.265454 22 C 4.572766 5.320414 5.148807 2.892072 3.873812 23 H 5.531022 6.226789 6.120295 3.868245 4.887159 16 17 18 19 20 16 H 0.000000 17 C 2.187626 0.000000 18 H 2.893020 1.107610 0.000000 19 H 2.315782 1.105167 1.778121 0.000000 20 C 2.810532 2.839754 3.860493 3.217441 0.000000 21 H 3.420003 3.857205 4.902812 4.101074 1.078414 22 C 3.360024 2.472592 3.437226 2.747313 1.341667 23 H 4.192429 3.259960 4.188654 3.255140 2.162517 21 22 23 21 H 0.000000 22 C 2.159934 0.000000 23 H 2.620421 1.078009 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837644 1.290623 -0.086964 2 6 0 0.421965 0.765553 -0.825992 3 6 0 0.444285 -0.786930 -0.798468 4 6 0 -0.780317 -1.313173 0.008071 5 1 0 0.519633 -1.256892 -1.799696 6 1 0 0.523394 1.195205 -1.843066 7 1 0 -0.777526 -2.419419 0.040057 8 1 0 -0.879785 2.394568 -0.143083 9 8 0 1.599315 1.176427 -0.096816 10 8 0 1.660888 -1.152451 -0.109686 11 6 0 2.429705 0.028918 0.141532 12 1 0 3.269253 0.044708 -0.568779 13 1 0 2.710498 0.024379 1.204588 14 6 0 -0.696496 -0.731082 1.445593 15 1 0 0.265837 -1.047101 1.904544 16 1 0 -1.503965 -1.143352 2.069843 17 6 0 -0.793355 0.811713 1.392742 18 1 0 0.078362 1.272441 1.897360 19 1 0 -1.695956 1.160030 1.926953 20 6 0 -2.011449 -0.723465 -0.662417 21 1 0 -2.728340 -1.390712 -1.113888 22 6 0 -2.017460 0.615545 -0.746603 23 1 0 -2.818436 1.228123 -1.127771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180294 1.1729837 1.0640244 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.6088598142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 0.023036 -0.001683 -0.011363 Ang= 2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.111269174223 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265906 -0.000556028 -0.003981899 2 6 -0.000240949 -0.001322933 0.000798883 3 6 -0.000399263 0.004212124 0.004153448 4 6 -0.001928237 -0.000945193 -0.001595152 5 1 -0.001305872 0.000067296 -0.000707260 6 1 -0.000743254 0.000887346 -0.000847440 7 1 -0.000249807 -0.000455278 0.000958559 8 1 -0.000797823 -0.000232210 -0.000574414 9 8 0.001426806 -0.000804636 -0.001097508 10 8 -0.000720761 0.001503597 0.003026062 11 6 0.001134096 -0.000908677 -0.004939555 12 1 0.000482665 -0.001120934 -0.000778040 13 1 -0.000511364 -0.000907429 -0.000250970 14 6 0.000343134 -0.002148019 -0.000434834 15 1 -0.001776854 -0.000804391 0.002264008 16 1 0.000259765 0.000829983 0.000316201 17 6 0.001371523 -0.000287353 -0.000321588 18 1 0.000285013 0.000233467 0.001298000 19 1 0.001390771 -0.000793056 0.000071513 20 6 0.011586738 -0.003195700 0.003228502 21 1 -0.003588525 0.002276043 -0.001419427 22 6 -0.008638005 0.005757676 -0.001338132 23 1 0.002354295 -0.001285695 0.002171040 ------------------------------------------------------------------- Cartesian Forces: Max 0.011586738 RMS 0.002498219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005098719 RMS 0.001009436 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 6.21D-04 DEPred=-7.34D-04 R=-8.47D-01 Trust test=-8.47D-01 RLast= 7.46D-01 DXMaxT set to 6.46D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64907. Iteration 1 RMS(Cart)= 0.03534423 RMS(Int)= 0.00092384 Iteration 2 RMS(Cart)= 0.00112039 RMS(Int)= 0.00025975 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00025975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93272 0.00043 0.00045 0.00000 0.00054 2.93325 R2 2.09036 0.00065 0.00119 0.00000 0.00119 2.09155 R3 2.94024 -0.00303 -0.00790 0.00000 -0.00782 2.93241 R4 2.85519 0.00390 0.00827 0.00000 0.00825 2.86344 R5 2.93453 0.00156 0.00105 0.00000 0.00126 2.93580 R6 2.09523 -0.00140 -0.00304 0.00000 -0.00304 2.09220 R7 2.72977 0.00275 0.00435 0.00000 0.00428 2.73405 R8 2.94402 -0.00203 -0.00608 0.00000 -0.00604 2.93798 R9 2.09495 -0.00141 -0.00581 0.00000 -0.00581 2.08914 R10 2.73073 0.00132 0.00945 0.00000 0.00954 2.74027 R11 2.09138 -0.00032 0.00066 0.00000 0.00066 2.09204 R12 2.93506 -0.00124 -0.00332 0.00000 -0.00330 2.93176 R13 2.87400 -0.00226 0.00017 0.00000 -0.00008 2.87391 R14 2.71433 0.00024 0.00485 0.00000 0.00479 2.71912 R15 2.70556 0.00510 0.00305 0.00000 0.00307 2.70862 R16 2.07838 0.00094 -0.00307 0.00000 -0.00307 2.07532 R17 2.07780 0.00003 0.00063 0.00000 0.00063 2.07843 R18 2.10141 -0.00299 -0.00572 0.00000 -0.00572 2.09570 R19 2.08012 0.00047 0.00022 0.00000 0.00022 2.08034 R20 2.92291 -0.00138 -0.00189 0.00000 -0.00175 2.92116 R21 2.09308 -0.00122 0.00207 0.00000 0.00207 2.09515 R22 2.08846 -0.00146 -0.00637 0.00000 -0.00637 2.08209 R23 2.03791 0.00000 -0.00106 0.00000 -0.00106 2.03684 R24 2.53538 0.00075 0.00208 0.00000 0.00176 2.53714 R25 2.03714 0.00044 0.00064 0.00000 0.00064 2.03778 A1 1.92241 0.00020 0.00882 0.00000 0.00883 1.93124 A2 1.90248 -0.00016 -0.00665 0.00000 -0.00666 1.89582 A3 1.84909 0.00006 -0.00075 0.00000 -0.00076 1.84833 A4 1.93533 -0.00012 0.00140 0.00000 0.00136 1.93669 A5 1.97578 0.00054 -0.00821 0.00000 -0.00823 1.96755 A6 1.87539 -0.00055 0.00512 0.00000 0.00517 1.88056 A7 1.91928 -0.00083 -0.00391 0.00000 -0.00379 1.91549 A8 1.96056 0.00027 -0.00253 0.00000 -0.00259 1.95797 A9 1.90171 0.00014 0.00378 0.00000 0.00367 1.90538 A10 1.98488 0.00026 0.00795 0.00000 0.00789 1.99277 A11 1.83765 0.00057 0.00050 0.00000 0.00062 1.83827 A12 1.85278 -0.00036 -0.00561 0.00000 -0.00564 1.84715 A13 1.91301 0.00054 0.00538 0.00000 0.00547 1.91848 A14 1.99191 0.00036 -0.00376 0.00000 -0.00389 1.98803 A15 1.84776 -0.00137 -0.00664 0.00000 -0.00634 1.84141 A16 1.95821 -0.00064 0.00420 0.00000 0.00422 1.96243 A17 1.90666 0.00060 -0.00695 0.00000 -0.00721 1.89945 A18 1.84007 0.00048 0.00667 0.00000 0.00665 1.84672 A19 1.92904 -0.00004 -0.00062 0.00000 -0.00059 1.92845 A20 1.88614 -0.00058 0.00808 0.00000 0.00818 1.89432 A21 1.85157 0.00058 -0.00313 0.00000 -0.00324 1.84833 A22 1.92595 0.00066 0.00494 0.00000 0.00491 1.93086 A23 1.98490 -0.00091 -0.00422 0.00000 -0.00414 1.98076 A24 1.88221 0.00028 -0.00487 0.00000 -0.00491 1.87730 A25 1.90469 0.00129 -0.00235 0.00000 -0.00193 1.90275 A26 1.90394 0.00194 -0.00347 0.00000 -0.00267 1.90127 A27 1.89615 -0.00238 -0.01176 0.00000 -0.01130 1.88485 A28 1.89934 -0.00011 0.00053 0.00000 0.00042 1.89976 A29 1.88743 -0.00036 -0.00696 0.00000 -0.00704 1.88039 A30 1.88434 0.00140 0.01419 0.00000 0.01410 1.89844 A31 1.87903 0.00159 -0.00008 0.00000 -0.00015 1.87888 A32 2.01477 -0.00031 0.00277 0.00000 0.00279 2.01757 A33 1.89883 -0.00020 0.00187 0.00000 0.00177 1.90061 A34 1.92296 -0.00068 -0.00591 0.00000 -0.00601 1.91695 A35 1.91646 0.00089 0.00185 0.00000 0.00217 1.91863 A36 1.86954 0.00008 0.00231 0.00000 0.00235 1.87190 A37 1.93024 -0.00060 -0.00648 0.00000 -0.00654 1.92370 A38 1.92519 0.00046 0.00625 0.00000 0.00612 1.93130 A39 1.91909 0.00023 0.00203 0.00000 0.00243 1.92152 A40 1.90461 -0.00018 -0.00483 0.00000 -0.00494 1.89967 A41 1.91712 -0.00050 0.00415 0.00000 0.00405 1.92117 A42 1.92842 0.00025 -0.00565 0.00000 -0.00573 1.92269 A43 1.92730 0.00002 0.00665 0.00000 0.00652 1.93381 A44 1.86654 0.00017 -0.00267 0.00000 -0.00262 1.86392 A45 2.07462 -0.00012 0.00320 0.00000 0.00499 2.07961 A46 2.00234 0.00020 -0.00328 0.00000 -0.00267 1.99966 A47 2.19970 0.00021 0.00236 0.00000 0.00416 2.20385 A48 1.99877 -0.00061 0.00274 0.00000 0.00275 2.00152 A49 2.07222 0.00114 0.00296 0.00000 0.00382 2.07604 A50 2.20513 -0.00032 -0.00112 0.00000 -0.00025 2.20488 D1 -3.09841 -0.00015 -0.00898 0.00000 -0.00894 -3.10734 D2 -0.86898 -0.00026 -0.00350 0.00000 -0.00348 -0.87246 D3 1.17892 -0.00046 -0.00953 0.00000 -0.00965 1.16926 D4 1.05775 -0.00002 -0.01195 0.00000 -0.01188 1.04587 D5 -2.99600 -0.00013 -0.00647 0.00000 -0.00643 -3.00243 D6 -0.94811 -0.00033 -0.01251 0.00000 -0.01260 -0.96071 D7 -0.95564 0.00066 -0.01433 0.00000 -0.01431 -0.96994 D8 1.27379 0.00055 -0.00885 0.00000 -0.00885 1.26494 D9 -2.96150 0.00035 -0.01488 0.00000 -0.01502 -2.97652 D10 -0.99600 -0.00040 -0.04231 0.00000 -0.04237 -1.03837 D11 1.12175 -0.00007 -0.05106 0.00000 -0.05105 1.07070 D12 -3.12040 -0.00025 -0.05473 0.00000 -0.05478 3.10800 D13 -3.11518 -0.00047 -0.04979 0.00000 -0.04983 3.11817 D14 -0.99743 -0.00013 -0.05853 0.00000 -0.05851 -1.05594 D15 1.04360 -0.00032 -0.06221 0.00000 -0.06224 0.98136 D16 1.00037 -0.00070 -0.04390 0.00000 -0.04393 0.95644 D17 3.11812 -0.00036 -0.05264 0.00000 -0.05261 3.06552 D18 -1.12403 -0.00054 -0.05631 0.00000 -0.05633 -1.18037 D19 1.06292 -0.00128 -0.02338 0.00000 -0.02342 1.03950 D20 -2.19808 0.00037 0.05716 0.00000 0.05710 -2.14098 D21 -3.11172 -0.00068 -0.01782 0.00000 -0.01786 -3.12958 D22 -0.08954 0.00098 0.06272 0.00000 0.06266 -0.02688 D23 -0.96885 -0.00087 -0.01778 0.00000 -0.01783 -0.98668 D24 2.05333 0.00079 0.06277 0.00000 0.06270 2.11602 D25 -0.03554 0.00023 0.02694 0.00000 0.02690 -0.00863 D26 2.17752 0.00009 0.03411 0.00000 0.03407 2.21159 D27 -2.08996 0.00000 0.03607 0.00000 0.03612 -2.05385 D28 -2.25141 0.00034 0.02734 0.00000 0.02733 -2.22409 D29 -0.03836 0.00021 0.03452 0.00000 0.03449 -0.00387 D30 1.97734 0.00011 0.03648 0.00000 0.03654 2.01388 D31 2.01066 0.00029 0.02971 0.00000 0.02968 2.04033 D32 -2.05948 0.00016 0.03688 0.00000 0.03684 -2.02263 D33 -0.04377 0.00006 0.03884 0.00000 0.03889 -0.00488 D34 2.23960 -0.00044 0.00853 0.00000 0.00870 2.24830 D35 0.18152 0.00015 0.01097 0.00000 0.01098 0.19250 D36 -1.92850 -0.00025 0.00434 0.00000 0.00437 -1.92413 D37 -3.13844 0.00029 -0.01819 0.00000 -0.01833 3.12641 D38 -1.02932 0.00072 -0.00731 0.00000 -0.00743 -1.03675 D39 0.98543 0.00106 -0.01068 0.00000 -0.01086 0.97457 D40 0.91279 -0.00012 -0.02078 0.00000 -0.02081 0.89197 D41 3.02191 0.00031 -0.00990 0.00000 -0.00992 3.01199 D42 -1.24652 0.00065 -0.01327 0.00000 -0.01334 -1.25987 D43 -1.12116 -0.00071 -0.02708 0.00000 -0.02695 -1.14811 D44 0.98796 -0.00029 -0.01620 0.00000 -0.01605 0.97191 D45 3.00271 0.00006 -0.01957 0.00000 -0.01948 2.98324 D46 -0.10998 0.00006 -0.07512 0.00000 -0.07510 -0.18508 D47 -2.16865 -0.00013 -0.07439 0.00000 -0.07447 -2.24313 D48 2.00686 0.00003 -0.07945 0.00000 -0.07942 1.92744 D49 -1.02068 0.00008 -0.04031 0.00000 -0.04036 -1.06104 D50 -3.06530 0.00049 -0.04081 0.00000 -0.04081 -3.10611 D51 1.09403 -0.00023 -0.04597 0.00000 -0.04594 1.04809 D52 1.09037 0.00007 -0.03284 0.00000 -0.03287 1.05750 D53 -0.95426 0.00048 -0.03335 0.00000 -0.03332 -0.98758 D54 -3.07811 -0.00024 -0.03850 0.00000 -0.03846 -3.11656 D55 -3.01525 -0.00045 -0.03821 0.00000 -0.03817 -3.05342 D56 1.22331 -0.00004 -0.03871 0.00000 -0.03862 1.18469 D57 -0.90054 -0.00076 -0.04386 0.00000 -0.04376 -0.94430 D58 2.04073 0.00112 0.09984 0.00000 0.09983 2.14056 D59 -0.98573 -0.00145 -0.02563 0.00000 -0.02559 -1.01132 D60 -0.08321 0.00132 0.10531 0.00000 0.10530 0.02210 D61 -3.10966 -0.00125 -0.02017 0.00000 -0.02012 -3.12979 D62 -2.22504 0.00088 0.10531 0.00000 0.10533 -2.11971 D63 1.03169 -0.00169 -0.02017 0.00000 -0.02010 1.01159 D64 -0.25752 0.00044 -0.05726 0.00000 -0.05731 -0.31482 D65 1.79004 0.00072 -0.04663 0.00000 -0.04658 1.74346 D66 -2.29223 0.00003 -0.04743 0.00000 -0.04747 -2.33970 D67 0.22718 -0.00024 0.08367 0.00000 0.08371 0.31089 D68 -1.82992 0.00041 0.08177 0.00000 0.08168 -1.74824 D69 2.26728 -0.00106 0.06940 0.00000 0.06948 2.33676 D70 -0.07259 0.00029 0.06251 0.00000 0.06251 -0.01008 D71 -2.17603 0.00021 0.07080 0.00000 0.07075 -2.10528 D72 2.04573 -0.00017 0.07352 0.00000 0.07352 2.11925 D73 2.02312 0.00023 0.06191 0.00000 0.06196 2.08508 D74 -0.08032 0.00015 0.07020 0.00000 0.07020 -0.01012 D75 -2.14174 -0.00023 0.07292 0.00000 0.07297 -2.06877 D76 -2.19511 0.00025 0.06461 0.00000 0.06460 -2.13051 D77 1.98464 0.00017 0.07289 0.00000 0.07284 2.05748 D78 -0.07679 -0.00021 0.07561 0.00000 0.07561 -0.00117 D79 -0.05957 0.00156 0.04075 0.00000 0.04076 -0.01880 D80 -3.07109 -0.00036 -0.04696 0.00000 -0.04705 -3.11815 D81 -3.07643 -0.00120 -0.09517 0.00000 -0.09512 3.11164 D82 0.19523 -0.00312 -0.18288 0.00000 -0.18294 0.01230 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.151011 0.001800 NO RMS Displacement 0.035168 0.001200 NO Predicted change in Energy=-2.580899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896758 0.056934 0.343511 2 6 0 0.644589 -0.092524 0.237376 3 6 0 1.325948 1.271847 0.533653 4 6 0 0.245756 2.350401 0.828683 5 1 0 2.100662 1.224124 1.320880 6 1 0 1.026276 -0.932381 0.849519 7 1 0 0.721852 3.323536 1.056557 8 1 0 -1.396126 -0.915364 0.169510 9 8 0 0.998337 -0.407741 -1.129634 10 8 0 2.023721 1.629660 -0.686118 11 6 0 2.022351 0.501819 -1.570677 12 1 0 2.996375 -0.001032 -1.503712 13 1 0 1.741717 0.862837 -2.570977 14 6 0 -0.680988 2.471910 -0.409575 15 1 0 -0.073701 2.784015 -1.283453 16 1 0 -1.433177 3.257102 -0.237536 17 6 0 -1.364499 1.114369 -0.691395 18 1 0 -1.103985 0.759282 -1.708877 19 1 0 -2.461283 1.214636 -0.660311 20 6 0 -0.589441 1.801059 1.974775 21 1 0 -0.677831 2.375553 2.882469 22 6 0 -1.165581 0.613991 1.726787 23 1 0 -1.810187 0.064820 2.394415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552210 0.000000 3 C 2.540195 1.553556 0.000000 4 C 2.607819 2.544915 1.554714 0.000000 5 H 3.361861 2.242251 1.105525 2.225182 0.000000 6 H 2.221002 1.107143 2.246819 3.374360 2.454994 7 H 3.714704 3.513758 2.201769 1.107062 2.525572 8 H 1.106801 2.201406 3.510865 3.714230 4.258002 9 O 2.444886 1.446795 2.386392 3.465362 3.143743 10 O 3.473155 2.391811 1.450089 2.444432 2.049005 11 C 3.518983 2.349580 2.346513 3.511478 2.981436 12 H 4.309534 2.927568 2.925988 4.305254 3.206498 13 H 4.013138 3.162792 3.158937 4.001055 3.925038 14 C 2.538859 2.958381 2.521432 1.551419 3.505570 15 H 3.280458 3.332167 2.747279 2.179723 3.734122 16 H 3.296428 3.970220 3.485504 2.185806 4.364594 17 C 1.551767 2.521039 2.960413 2.536008 4.008570 18 H 2.179113 2.751542 3.346078 3.285220 4.434554 19 H 2.189901 3.487255 3.971390 3.291675 4.973585 20 C 2.407787 2.850797 2.454713 1.520808 2.827912 21 H 3.445320 3.851846 3.278755 2.252040 3.388860 22 C 1.515266 2.448311 2.839729 2.411137 3.347442 23 H 2.245132 3.271620 3.841183 3.449971 4.217961 6 7 8 9 10 6 H 0.000000 7 H 4.271811 0.000000 8 H 2.516095 4.820888 0.000000 9 O 2.047701 4.333394 2.771085 0.000000 10 O 3.149148 2.756990 4.347942 2.323601 0.000000 11 C 2.984367 4.068875 4.089333 1.438896 1.433343 12 H 3.207242 4.772964 4.788501 2.073042 2.067286 13 H 3.928672 4.500463 4.529717 2.060207 2.054322 14 C 4.011143 2.200630 3.510041 3.410426 2.846280 15 H 4.423926 2.529750 4.188713 3.370494 2.467493 16 H 4.978189 2.514606 4.192438 4.487669 3.847068 17 C 3.504199 3.505513 2.204988 2.844620 3.427183 18 H 3.734318 4.190072 2.533402 2.473302 3.403842 19 H 4.364898 4.186579 2.521917 3.849850 4.504239 20 C 3.368745 2.209197 3.359863 4.127614 3.733410 21 H 4.240200 2.488322 4.325070 5.162678 4.537572 22 C 2.822252 3.369458 2.194810 3.726342 4.126178 23 H 3.380330 4.338239 2.466253 4.531009 5.161129 11 12 13 14 15 11 C 0.000000 12 H 1.098211 0.000000 13 H 1.099859 1.859971 0.000000 14 C 3.540827 4.564600 3.623572 0.000000 15 H 3.111969 4.150948 2.940134 1.108995 0.000000 16 H 4.616224 5.642657 4.610576 1.100869 1.779306 17 C 3.552338 4.573970 3.639323 1.545810 2.191896 18 H 3.139963 4.175300 2.975225 2.190937 2.311280 19 H 4.630319 5.654662 4.630294 2.193868 2.924347 20 C 4.591265 5.310884 5.194077 2.478618 3.442128 21 H 5.534653 6.195687 6.154885 3.293456 4.229270 22 C 4.587894 5.304363 5.194718 2.872410 3.868172 23 H 5.531842 6.188923 6.156945 3.864134 4.892455 16 17 18 19 20 16 H 0.000000 17 C 2.191349 0.000000 18 H 2.917587 1.108703 0.000000 19 H 2.325383 1.101796 1.774569 0.000000 20 C 2.779618 2.860197 3.862558 3.285021 0.000000 21 H 3.328981 3.851572 4.886144 4.132762 1.077852 22 C 3.303969 2.477409 3.439287 2.781700 1.342596 23 H 4.154512 3.289744 4.221137 3.328265 2.163526 21 22 23 21 H 0.000000 22 C 2.162545 0.000000 23 H 2.619144 1.078347 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815987 1.301484 -0.038165 2 6 0 0.433454 0.783924 -0.799995 3 6 0 0.436703 -0.769604 -0.808850 4 6 0 -0.804597 -1.306308 -0.041870 5 1 0 0.533094 -1.211654 -1.817555 6 1 0 0.531783 1.243294 -1.802530 7 1 0 -0.819984 -2.413176 -0.055726 8 1 0 -0.851791 2.407606 -0.053006 9 8 0 1.624823 1.164663 -0.072744 10 8 0 1.634893 -1.158845 -0.090803 11 6 0 2.450400 0.001490 0.116657 12 1 0 3.251757 0.009104 -0.634233 13 1 0 2.781890 -0.007002 1.165339 14 6 0 -0.749691 -0.778607 1.416012 15 1 0 0.175672 -1.153217 1.898962 16 1 0 -1.601184 -1.176153 1.989449 17 6 0 -0.765174 0.767124 1.417808 18 1 0 0.147683 1.157862 1.910999 19 1 0 -1.625056 1.149107 1.991085 20 6 0 -2.014313 -0.674824 -0.713192 21 1 0 -2.781687 -1.312994 -1.120181 22 6 0 -2.010834 0.667743 -0.721353 23 1 0 -2.779669 1.306141 -1.126536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0222764 1.1691864 1.0599107 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4519683027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007864 -0.000592 -0.003938 Ang= 1.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.015171 0.001088 0.007428 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112144450096 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046989 -0.000445677 -0.000521755 2 6 -0.000637959 -0.001792794 -0.000269685 3 6 0.000724032 0.003129608 0.000294884 4 6 -0.000691537 -0.001360950 0.000919964 5 1 -0.000349491 0.000227586 0.000189918 6 1 -0.000166258 0.000835976 -0.000014544 7 1 -0.000289661 -0.000309862 0.000482361 8 1 -0.000022946 -0.000126257 -0.000819243 9 8 0.001292950 -0.000166850 -0.000591343 10 8 -0.000353782 0.000457789 0.002855288 11 6 -0.001780270 -0.000397441 -0.002792450 12 1 0.000956643 -0.000823962 -0.000329616 13 1 0.000001084 -0.000457204 0.000202336 14 6 0.000428829 -0.001666673 -0.000562121 15 1 -0.000645658 -0.000212852 0.001114484 16 1 -0.000192806 0.000632600 -0.000037647 17 6 0.001126213 0.000136912 -0.001286890 18 1 -0.000034203 0.000097772 0.000993764 19 1 -0.000060038 -0.000164142 0.000445725 20 6 0.001724858 -0.000508928 -0.001190232 21 1 0.000040373 0.000056034 -0.000049726 22 6 -0.001447839 0.002782555 0.000515774 23 1 0.000424454 0.000076759 0.000450753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129608 RMS 0.000993779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002769756 RMS 0.000484885 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00612 0.00797 0.01239 0.01467 Eigenvalues --- 0.01722 0.02142 0.02655 0.03221 0.03688 Eigenvalues --- 0.04171 0.04490 0.04620 0.04923 0.05129 Eigenvalues --- 0.05198 0.05245 0.05606 0.06755 0.07026 Eigenvalues --- 0.07780 0.07793 0.07982 0.08034 0.08432 Eigenvalues --- 0.08667 0.09052 0.09730 0.09981 0.10608 Eigenvalues --- 0.11490 0.11921 0.12084 0.15908 0.15963 Eigenvalues --- 0.16244 0.18901 0.20853 0.21035 0.22320 Eigenvalues --- 0.24364 0.26188 0.26946 0.27858 0.28400 Eigenvalues --- 0.29516 0.30602 0.31247 0.31342 0.31427 Eigenvalues --- 0.31492 0.32399 0.33404 0.36404 0.36945 Eigenvalues --- 0.37138 0.37227 0.37230 0.37248 0.37572 Eigenvalues --- 0.38191 0.51477 0.64998 RFO step: Lambda=-3.33632244D-04 EMin= 2.21387980D-03 Quartic linear search produced a step of -0.00145. Iteration 1 RMS(Cart)= 0.01764919 RMS(Int)= 0.00024589 Iteration 2 RMS(Cart)= 0.00029530 RMS(Int)= 0.00008160 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93325 0.00003 0.00000 0.00276 0.00273 2.93598 R2 2.09155 0.00025 0.00000 0.00080 0.00080 2.09235 R3 2.93241 -0.00095 -0.00001 -0.00154 -0.00154 2.93087 R4 2.86344 0.00163 0.00001 0.00562 0.00566 2.86910 R5 2.93580 0.00113 0.00000 0.00279 0.00271 2.93850 R6 2.09220 -0.00070 0.00000 -0.00118 -0.00118 2.09101 R7 2.73405 0.00110 0.00000 0.00180 0.00183 2.73588 R8 2.93798 -0.00109 0.00000 -0.00126 -0.00128 2.93670 R9 2.08914 -0.00012 0.00000 0.00105 0.00104 2.09018 R10 2.74027 -0.00072 0.00001 -0.00619 -0.00622 2.73405 R11 2.09204 -0.00030 0.00000 -0.00066 -0.00066 2.09138 R12 2.93176 -0.00022 0.00000 0.00102 0.00102 2.93277 R13 2.87391 -0.00196 0.00000 -0.00918 -0.00915 2.86476 R14 2.71912 -0.00051 0.00000 -0.00425 -0.00423 2.71489 R15 2.70862 0.00277 0.00000 0.00685 0.00685 2.71547 R16 2.07532 0.00121 0.00000 0.00355 0.00354 2.07886 R17 2.07843 -0.00033 0.00000 -0.00107 -0.00107 2.07737 R18 2.09570 -0.00129 0.00000 -0.00145 -0.00145 2.09424 R19 2.08034 0.00058 0.00000 0.00079 0.00079 2.08113 R20 2.92116 -0.00081 0.00000 -0.00177 -0.00177 2.91938 R21 2.09515 -0.00095 0.00000 -0.00354 -0.00354 2.09161 R22 2.08209 0.00006 -0.00001 0.00198 0.00198 2.08407 R23 2.03684 -0.00002 0.00000 0.00062 0.00062 2.03747 R24 2.53714 -0.00087 0.00000 -0.00176 -0.00167 2.53547 R25 2.03778 -0.00001 0.00000 0.00002 0.00002 2.03780 A1 1.93124 -0.00006 0.00001 -0.00290 -0.00295 1.92829 A2 1.89582 -0.00003 -0.00001 -0.00044 -0.00037 1.89544 A3 1.84833 0.00004 0.00000 0.00782 0.00775 1.85608 A4 1.93669 -0.00016 0.00000 -0.00317 -0.00317 1.93352 A5 1.96755 0.00059 -0.00001 0.00788 0.00793 1.97548 A6 1.88056 -0.00039 0.00000 -0.00908 -0.00913 1.87144 A7 1.91549 -0.00047 0.00000 0.00226 0.00225 1.91774 A8 1.95797 0.00034 0.00000 0.00220 0.00221 1.96018 A9 1.90538 -0.00002 0.00000 -0.00429 -0.00419 1.90119 A10 1.99277 -0.00021 0.00001 -0.00486 -0.00488 1.98789 A11 1.83827 0.00033 0.00000 0.00175 0.00166 1.83994 A12 1.84715 0.00007 0.00000 0.00276 0.00278 1.84993 A13 1.91848 0.00007 0.00000 -0.00398 -0.00400 1.91448 A14 1.98803 0.00013 0.00000 0.00284 0.00284 1.99087 A15 1.84141 -0.00055 -0.00001 0.00019 0.00006 1.84147 A16 1.96243 -0.00026 0.00000 -0.00362 -0.00363 1.95880 A17 1.89945 0.00032 -0.00001 0.00447 0.00460 1.90405 A18 1.84672 0.00030 0.00001 0.00082 0.00085 1.84756 A19 1.92845 -0.00014 0.00000 0.00124 0.00121 1.92966 A20 1.89432 -0.00030 0.00001 -0.00437 -0.00429 1.89003 A21 1.84833 0.00055 0.00000 -0.00223 -0.00227 1.84605 A22 1.93086 0.00034 0.00000 0.00026 0.00025 1.93111 A23 1.98076 -0.00039 0.00000 -0.00410 -0.00403 1.97673 A24 1.87730 -0.00005 0.00000 0.00917 0.00909 1.88639 A25 1.90275 0.00029 0.00000 0.00536 0.00494 1.90769 A26 1.90127 0.00083 0.00000 0.00783 0.00731 1.90858 A27 1.88485 -0.00075 -0.00001 0.00293 0.00254 1.88739 A28 1.89976 -0.00018 0.00000 -0.00222 -0.00216 1.89760 A29 1.88039 0.00001 -0.00001 0.00018 0.00027 1.88067 A30 1.89844 0.00038 0.00001 -0.00422 -0.00409 1.89435 A31 1.87888 0.00071 0.00000 0.00556 0.00560 1.88448 A32 2.01757 -0.00022 0.00000 -0.00177 -0.00177 2.01579 A33 1.90061 -0.00019 0.00000 -0.00571 -0.00570 1.89491 A34 1.91695 -0.00019 0.00000 0.00323 0.00323 1.92018 A35 1.91863 0.00039 0.00000 0.00367 0.00363 1.92225 A36 1.87190 -0.00004 0.00000 -0.00285 -0.00285 1.86905 A37 1.92370 -0.00002 -0.00001 -0.00007 -0.00004 1.92367 A38 1.93130 0.00003 0.00001 0.00147 0.00144 1.93275 A39 1.92152 -0.00008 0.00000 -0.00353 -0.00359 1.91793 A40 1.89967 -0.00015 0.00000 0.00346 0.00347 1.90314 A41 1.92117 -0.00017 0.00000 -0.00628 -0.00629 1.91488 A42 1.92269 0.00032 0.00000 0.00532 0.00534 1.92804 A43 1.93381 -0.00005 0.00001 -0.00237 -0.00241 1.93140 A44 1.86392 0.00014 0.00000 0.00374 0.00374 1.86766 A45 2.07961 -0.00030 0.00000 -0.00147 -0.00139 2.07822 A46 1.99966 0.00042 0.00000 0.00140 0.00117 2.00084 A47 2.20385 -0.00013 0.00000 -0.00005 0.00003 2.20389 A48 2.00152 -0.00017 0.00000 -0.00034 -0.00059 2.00093 A49 2.07604 0.00051 0.00000 0.00193 0.00198 2.07801 A50 2.20488 -0.00033 0.00000 -0.00090 -0.00085 2.20403 D1 -3.10734 -0.00009 -0.00001 -0.00306 -0.00304 -3.11038 D2 -0.87246 -0.00048 0.00000 -0.00601 -0.00601 -0.87847 D3 1.16926 -0.00021 -0.00001 -0.00401 -0.00392 1.16534 D4 1.04587 0.00017 -0.00001 0.00300 0.00299 1.04887 D5 -3.00243 -0.00022 -0.00001 0.00005 0.00002 -3.00241 D6 -0.96071 0.00005 -0.00001 0.00205 0.00211 -0.95860 D7 -0.96994 0.00062 -0.00001 0.00974 0.00980 -0.96014 D8 1.26494 0.00023 -0.00001 0.00680 0.00683 1.27177 D9 -2.97652 0.00050 -0.00001 0.00880 0.00892 -2.96760 D10 -1.03837 -0.00032 -0.00003 0.00598 0.00595 -1.03242 D11 1.07070 -0.00007 -0.00004 0.01253 0.01250 1.08320 D12 3.10800 -0.00008 -0.00004 0.01549 0.01546 3.12346 D13 3.11817 -0.00011 -0.00004 0.01190 0.01186 3.13003 D14 -1.05594 0.00013 -0.00005 0.01844 0.01841 -1.03753 D15 0.98136 0.00012 -0.00005 0.02141 0.02137 1.00272 D16 0.95644 -0.00048 -0.00003 0.01023 0.01013 0.96657 D17 3.06552 -0.00024 -0.00004 0.01677 0.01668 3.08219 D18 -1.18037 -0.00025 -0.00004 0.01974 0.01963 -1.16074 D19 1.03950 -0.00045 -0.00002 -0.03086 -0.03088 1.00862 D20 -2.14098 -0.00006 0.00005 -0.01281 -0.01278 -2.15376 D21 -3.12958 -0.00015 -0.00001 -0.02465 -0.02460 3.12900 D22 -0.02688 0.00024 0.00005 -0.00660 -0.00650 -0.03338 D23 -0.98668 -0.00025 -0.00001 -0.02993 -0.02992 -1.01660 D24 2.11602 0.00014 0.00005 -0.01188 -0.01182 2.10420 D25 -0.00863 0.00015 0.00002 -0.00121 -0.00118 -0.00982 D26 2.21159 -0.00004 0.00003 -0.00716 -0.00716 2.20443 D27 -2.05385 0.00004 0.00003 -0.00458 -0.00462 -2.05846 D28 -2.22409 0.00024 0.00002 -0.00224 -0.00219 -2.22628 D29 -0.00387 0.00005 0.00003 -0.00819 -0.00817 -0.01204 D30 2.01388 0.00014 0.00003 -0.00561 -0.00563 2.00826 D31 2.04033 0.00007 0.00002 -0.00415 -0.00407 2.03626 D32 -2.02263 -0.00013 0.00003 -0.01011 -0.01005 -2.03268 D33 -0.00488 -0.00004 0.00003 -0.00752 -0.00751 -0.01239 D34 2.24830 -0.00043 0.00001 -0.02178 -0.02188 2.22642 D35 0.19250 -0.00005 0.00001 -0.02325 -0.02333 0.16916 D36 -1.92413 0.00000 0.00000 -0.01989 -0.01992 -1.94405 D37 3.12641 -0.00003 -0.00001 0.00099 0.00098 3.12739 D38 -1.03675 0.00011 -0.00001 -0.00073 -0.00071 -1.03746 D39 0.97457 0.00018 -0.00001 0.00667 0.00662 0.98119 D40 0.89197 -0.00005 -0.00002 0.00325 0.00323 0.89520 D41 3.01199 0.00008 -0.00001 0.00153 0.00154 3.01353 D42 -1.25987 0.00016 -0.00001 0.00893 0.00887 -1.25100 D43 -1.14811 -0.00047 -0.00002 0.00154 0.00142 -1.14668 D44 0.97191 -0.00034 -0.00001 -0.00018 -0.00027 0.97164 D45 2.98324 -0.00026 -0.00002 0.00722 0.00706 2.99030 D46 -0.18508 0.00031 -0.00006 0.03640 0.03636 -0.14873 D47 -2.24313 0.00036 -0.00006 0.03873 0.03872 -2.20440 D48 1.92744 0.00033 -0.00006 0.04016 0.04007 1.96751 D49 -1.06104 0.00010 -0.00003 0.01233 0.01229 -1.04875 D50 -3.10611 0.00036 -0.00003 0.01725 0.01720 -3.08891 D51 1.04809 0.00020 -0.00004 0.01092 0.01089 1.05898 D52 1.05750 -0.00006 -0.00003 0.01121 0.01118 1.06868 D53 -0.98758 0.00020 -0.00003 0.01613 0.01610 -0.97148 D54 -3.11656 0.00004 -0.00003 0.00980 0.00978 -3.10678 D55 -3.05342 -0.00036 -0.00003 0.01243 0.01246 -3.04096 D56 1.18469 -0.00010 -0.00003 0.01735 0.01738 1.20207 D57 -0.94430 -0.00026 -0.00003 0.01102 0.01106 -0.93324 D58 2.14056 -0.00009 0.00008 -0.01703 -0.01697 2.12359 D59 -1.01132 -0.00038 -0.00002 -0.02870 -0.02876 -1.04008 D60 0.02210 -0.00005 0.00008 -0.01460 -0.01453 0.00756 D61 -3.12979 -0.00034 -0.00002 -0.02627 -0.02632 3.12708 D62 -2.11971 -0.00019 0.00008 -0.01884 -0.01875 -2.13846 D63 1.01159 -0.00048 -0.00002 -0.03051 -0.03054 0.98105 D64 -0.31482 0.00054 -0.00004 0.04774 0.04763 -0.26719 D65 1.74346 0.00047 -0.00004 0.04314 0.04300 1.78646 D66 -2.33970 0.00009 -0.00004 0.03964 0.03960 -2.30010 D67 0.31089 -0.00038 0.00007 -0.05211 -0.05210 0.25879 D68 -1.74824 0.00004 0.00006 -0.04878 -0.04871 -1.79694 D69 2.33676 -0.00038 0.00005 -0.04751 -0.04754 2.28922 D70 -0.01008 0.00006 0.00005 -0.00942 -0.00937 -0.01945 D71 -2.10528 0.00010 0.00006 -0.01484 -0.01479 -2.12007 D72 2.11925 -0.00025 0.00006 -0.02132 -0.02127 2.09798 D73 2.08508 0.00007 0.00005 -0.01421 -0.01416 2.07092 D74 -0.01012 0.00010 0.00006 -0.01963 -0.01957 -0.02969 D75 -2.06877 -0.00024 0.00006 -0.02611 -0.02606 -2.09483 D76 -2.13051 0.00002 0.00005 -0.01687 -0.01681 -2.14732 D77 2.05748 0.00006 0.00006 -0.02229 -0.02223 2.03525 D78 -0.00117 -0.00028 0.00006 -0.02877 -0.02871 -0.02988 D79 -0.01880 0.00037 0.00003 0.03698 0.03701 0.01821 D80 -3.11815 -0.00008 -0.00004 0.01730 0.01731 -3.10084 D81 3.11164 0.00006 -0.00007 0.02433 0.02422 3.13586 D82 0.01230 -0.00039 -0.00014 0.00465 0.00452 0.01682 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.094803 0.001800 NO RMS Displacement 0.017624 0.001200 NO Predicted change in Energy=-1.736905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893840 0.053192 0.344467 2 6 0 0.649742 -0.093630 0.246301 3 6 0 1.330847 1.271841 0.545592 4 6 0 0.245651 2.346567 0.832541 5 1 0 2.097716 1.228569 1.341484 6 1 0 1.032155 -0.929782 0.861921 7 1 0 0.715635 3.321907 1.061965 8 1 0 -1.387938 -0.921197 0.164537 9 8 0 1.005460 -0.409763 -1.121011 10 8 0 2.038119 1.625169 -0.666082 11 6 0 2.006443 0.514357 -1.577106 12 1 0 2.985978 0.014235 -1.553047 13 1 0 1.691550 0.891159 -2.560625 14 6 0 -0.669349 2.460247 -0.415826 15 1 0 -0.047762 2.760337 -1.282856 16 1 0 -1.417513 3.253963 -0.263846 17 6 0 -1.357806 1.105881 -0.695737 18 1 0 -1.104987 0.745777 -1.711357 19 1 0 -2.454841 1.211164 -0.654574 20 6 0 -0.584792 1.798456 1.976260 21 1 0 -0.663835 2.369864 2.887150 22 6 0 -1.182016 0.624343 1.721370 23 1 0 -1.840590 0.086197 2.384348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553654 0.000000 3 C 2.544560 1.554988 0.000000 4 C 2.606956 2.541954 1.554036 0.000000 5 H 3.365257 2.245944 1.106076 2.222405 0.000000 6 H 2.223388 1.106516 2.244198 3.369557 2.454360 7 H 3.713450 3.512200 2.201795 1.106711 2.523954 8 H 1.107223 2.200839 3.513746 3.713910 4.261042 9 O 2.443214 1.447763 2.389818 3.462807 3.152941 10 O 3.476881 2.390460 1.446799 2.445246 2.047233 11 C 3.509524 2.352679 2.352883 3.501968 3.006093 12 H 4.319150 2.950811 2.953864 4.317429 3.262197 13 H 3.978189 3.151826 3.150176 3.965150 3.937674 14 C 2.534236 2.949695 2.517423 1.551957 3.501688 15 H 3.269963 3.312093 2.731191 2.175362 3.719751 16 H 3.299880 3.967388 3.483888 2.188960 4.363042 17 C 1.550949 2.521213 2.966024 2.538899 4.013222 18 H 2.179603 2.759728 3.362119 3.295173 4.450868 19 H 2.185339 3.486043 3.971840 3.285317 4.970948 20 C 2.409192 2.845492 2.448225 1.515966 2.814881 21 H 3.447478 3.842964 3.266084 2.247025 3.364193 22 C 1.518263 2.458994 2.848892 2.407136 3.356492 23 H 2.249120 3.287147 3.852893 3.445254 4.231173 6 7 8 9 10 6 H 0.000000 7 H 4.268146 0.000000 8 H 2.518584 4.820201 0.000000 9 O 2.050159 4.332983 2.764517 0.000000 10 O 3.142376 2.759354 4.348767 2.326863 0.000000 11 C 2.997270 4.063646 4.076268 1.436658 1.436966 12 H 3.246638 4.788887 4.791270 2.070961 2.068876 13 H 3.932487 4.470359 4.493817 2.058059 2.061110 14 C 4.002505 2.201024 3.505332 3.396944 2.844357 15 H 4.402643 2.529095 4.176687 3.344399 2.453552 16 H 4.977142 2.512510 4.197184 4.475312 3.841374 17 C 3.504588 3.507057 2.202278 2.839553 3.435527 18 H 3.741207 4.200288 2.525439 2.477451 3.427104 19 H 4.363777 4.177758 2.521148 3.849500 4.512008 20 C 3.361481 2.201806 3.365100 4.122890 3.727152 21 H 4.226772 2.478027 4.332209 5.155407 4.525547 22 C 2.838400 3.363443 2.203368 3.732768 4.131688 23 H 3.406268 4.330450 2.479375 4.542413 5.168940 11 12 13 14 15 11 C 0.000000 12 H 1.100085 0.000000 13 H 1.099295 1.860041 0.000000 14 C 3.506412 4.542869 3.554722 0.000000 15 H 3.057903 4.100933 2.855123 1.108227 0.000000 16 H 4.577507 5.616814 4.530376 1.101287 1.777151 17 C 3.527731 4.560168 3.580850 1.544872 2.190468 18 H 3.122911 4.158871 2.926262 2.192620 2.315122 19 H 4.608650 5.642906 4.574712 2.192074 2.930649 20 C 4.581464 5.328212 5.156379 2.483383 3.440269 21 H 5.522940 6.211720 6.116589 3.304216 4.233315 22 C 4.588934 5.335373 5.163725 2.863735 3.856731 23 H 5.538601 6.229287 6.129987 3.853425 4.879922 16 17 18 19 20 16 H 0.000000 17 C 2.191883 0.000000 18 H 2.912723 1.106831 0.000000 19 H 2.324166 1.102843 1.776367 0.000000 20 C 2.798213 2.866492 3.870045 3.280744 0.000000 21 H 3.358338 3.862166 4.896788 4.134501 1.078182 22 C 3.303247 2.470868 3.435738 2.758542 1.341710 23 H 4.150501 3.280207 4.213188 3.298166 2.162266 21 22 23 21 H 0.000000 22 C 2.162036 0.000000 23 H 2.617766 1.078360 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817794 1.299961 -0.067856 2 6 0 0.428000 0.763378 -0.825428 3 6 0 0.433821 -0.791375 -0.798993 4 6 0 -0.802207 -1.306313 -0.010260 5 1 0 0.517529 -1.259199 -1.797762 6 1 0 0.520611 1.194793 -1.840161 7 1 0 -0.820150 -2.412772 0.005078 8 1 0 -0.849005 2.406016 -0.108007 9 8 0 1.621313 1.165018 -0.110791 10 8 0 1.637555 -1.161665 -0.086858 11 6 0 2.439795 0.009916 0.133776 12 1 0 3.270110 0.006245 -0.587855 13 1 0 2.733497 0.025373 1.192996 14 6 0 -0.729507 -0.740188 1.432927 15 1 0 0.207035 -1.097604 1.905484 16 1 0 -1.565136 -1.131684 2.033998 17 6 0 -0.755490 0.804122 1.400376 18 1 0 0.151255 1.216734 1.882704 19 1 0 -1.623206 1.190599 1.960704 20 6 0 -2.010358 -0.697451 -0.694227 21 1 0 -2.770749 -1.349639 -1.092889 22 6 0 -2.025525 0.644042 -0.713051 23 1 0 -2.807137 1.267766 -1.116674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0217464 1.1718982 1.0618699 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5699961738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011633 -0.001909 -0.001225 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112299728776 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467880 0.000300212 0.000334637 2 6 -0.000977782 -0.000880611 -0.000038637 3 6 0.000163676 0.001239794 0.000196665 4 6 0.000976566 -0.000494750 -0.000519964 5 1 -0.000242502 -0.000070542 -0.000254489 6 1 -0.000310763 0.000391677 -0.000365196 7 1 0.000000894 0.000121574 0.000139667 8 1 0.000028105 0.000141361 0.000086305 9 8 0.000644503 -0.000659665 0.000948481 10 8 0.000699590 -0.000312621 0.000427015 11 6 -0.000654701 0.000435293 -0.001069175 12 1 0.000281526 -0.000166379 -0.000237076 13 1 0.000019116 0.000096466 0.000214230 14 6 0.000435171 -0.000596954 -0.000571875 15 1 -0.000528072 0.000047256 0.000466546 16 1 -0.000060968 0.000288347 0.000257376 17 6 0.000179046 0.000584134 -0.000219273 18 1 0.000128030 0.000124754 0.000415680 19 1 0.000091116 -0.000131849 -0.000168690 20 6 -0.001254722 0.000586340 -0.000177937 21 1 -0.000289949 0.000037567 0.000034753 22 6 0.000708094 -0.000960406 -0.000066687 23 1 0.000431903 -0.000120995 0.000167645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254722 RMS 0.000484518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653821 RMS 0.000196698 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 DE= -1.55D-04 DEPred=-1.74D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.0870D+00 5.7361D-01 Trust test= 8.94D-01 RLast= 1.91D-01 DXMaxT set to 6.46D-01 ITU= 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00699 0.00814 0.01221 0.01451 Eigenvalues --- 0.01787 0.02245 0.02660 0.03217 0.03768 Eigenvalues --- 0.04175 0.04444 0.04633 0.05014 0.05097 Eigenvalues --- 0.05230 0.05265 0.05603 0.06750 0.07001 Eigenvalues --- 0.07740 0.07792 0.07971 0.08027 0.08401 Eigenvalues --- 0.08607 0.09080 0.09659 0.09969 0.10658 Eigenvalues --- 0.11572 0.11923 0.12151 0.15888 0.15963 Eigenvalues --- 0.16208 0.19232 0.20626 0.21290 0.22773 Eigenvalues --- 0.24572 0.25864 0.26554 0.27835 0.28804 Eigenvalues --- 0.29488 0.30487 0.31031 0.31345 0.31401 Eigenvalues --- 0.31520 0.32437 0.33426 0.36295 0.36817 Eigenvalues --- 0.37034 0.37204 0.37228 0.37235 0.37355 Eigenvalues --- 0.38070 0.51668 0.65125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.41613596D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94084 0.05916 Iteration 1 RMS(Cart)= 0.01373403 RMS(Int)= 0.00018297 Iteration 2 RMS(Cart)= 0.00022916 RMS(Int)= 0.00006403 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93598 -0.00033 -0.00016 -0.00223 -0.00240 2.93358 R2 2.09235 -0.00015 -0.00005 0.00013 0.00008 2.09243 R3 2.93087 0.00017 0.00009 0.00043 0.00051 2.93138 R4 2.86910 -0.00046 -0.00033 0.00275 0.00243 2.87153 R5 2.93850 0.00065 -0.00016 0.00107 0.00089 2.93939 R6 2.09101 -0.00061 0.00007 -0.00165 -0.00158 2.08943 R7 2.73588 -0.00016 -0.00011 0.00105 0.00098 2.73685 R8 2.93670 -0.00018 0.00008 0.00074 0.00081 2.93752 R9 2.09018 -0.00035 -0.00006 0.00006 0.00000 2.09018 R10 2.73405 0.00021 0.00037 -0.00269 -0.00236 2.73169 R11 2.09138 0.00014 0.00004 -0.00002 0.00002 2.09140 R12 2.93277 -0.00017 -0.00006 -0.00298 -0.00304 2.92973 R13 2.86476 0.00053 0.00054 -0.00129 -0.00072 2.86404 R14 2.71489 0.00037 0.00025 -0.00358 -0.00331 2.71158 R15 2.71547 0.00035 -0.00041 0.00748 0.00706 2.72253 R16 2.07886 0.00032 -0.00021 0.00232 0.00211 2.08097 R17 2.07737 -0.00016 0.00006 -0.00093 -0.00087 2.07650 R18 2.09424 -0.00065 0.00009 -0.00208 -0.00199 2.09225 R19 2.08113 0.00028 -0.00005 0.00027 0.00022 2.08135 R20 2.91938 -0.00029 0.00010 -0.00259 -0.00250 2.91688 R21 2.09161 -0.00039 0.00021 -0.00374 -0.00353 2.08807 R22 2.08407 -0.00011 -0.00012 0.00076 0.00064 2.08471 R23 2.03747 0.00007 -0.00004 0.00026 0.00022 2.03769 R24 2.53547 0.00010 0.00010 -0.00067 -0.00053 2.53494 R25 2.03780 -0.00010 0.00000 -0.00047 -0.00047 2.03734 A1 1.92829 -0.00010 0.00017 -0.00293 -0.00273 1.92556 A2 1.89544 -0.00006 0.00002 0.00142 0.00146 1.89691 A3 1.85608 0.00001 -0.00046 -0.00336 -0.00386 1.85222 A4 1.93352 0.00016 0.00019 -0.00154 -0.00137 1.93215 A5 1.97548 -0.00009 -0.00047 0.00629 0.00586 1.98134 A6 1.87144 0.00008 0.00054 0.00003 0.00056 1.87199 A7 1.91774 0.00008 -0.00013 0.00073 0.00059 1.91834 A8 1.96018 -0.00014 -0.00013 -0.00078 -0.00091 1.95927 A9 1.90119 0.00021 0.00025 0.00041 0.00073 1.90192 A10 1.98789 0.00007 0.00029 -0.00301 -0.00272 1.98517 A11 1.83994 -0.00013 -0.00010 0.00274 0.00255 1.84249 A12 1.84993 -0.00008 -0.00016 0.00025 0.00011 1.85004 A13 1.91448 -0.00021 0.00024 -0.00080 -0.00057 1.91390 A14 1.99087 -0.00003 -0.00017 -0.00042 -0.00057 1.99030 A15 1.84147 -0.00005 0.00000 -0.00090 -0.00104 1.84043 A16 1.95880 0.00012 0.00021 -0.00259 -0.00239 1.95642 A17 1.90405 0.00023 -0.00027 0.00820 0.00804 1.91209 A18 1.84756 -0.00005 -0.00005 -0.00286 -0.00289 1.84467 A19 1.92966 0.00002 -0.00007 0.00123 0.00117 1.93083 A20 1.89003 0.00011 0.00025 -0.00155 -0.00127 1.88875 A21 1.84605 0.00009 0.00013 0.00444 0.00453 1.85059 A22 1.93111 -0.00001 -0.00001 -0.00061 -0.00064 1.93047 A23 1.97673 0.00004 0.00024 -0.00084 -0.00057 1.97615 A24 1.88639 -0.00026 -0.00054 -0.00260 -0.00315 1.88324 A25 1.90769 0.00038 -0.00029 0.00485 0.00423 1.91193 A26 1.90858 0.00016 -0.00043 0.00702 0.00611 1.91470 A27 1.88739 -0.00025 -0.00015 0.00161 0.00114 1.88852 A28 1.89760 -0.00005 0.00013 0.00003 0.00022 1.89782 A29 1.88067 0.00026 -0.00002 0.00054 0.00061 1.88127 A30 1.89435 0.00007 0.00024 -0.00515 -0.00480 1.88955 A31 1.88448 0.00002 -0.00033 0.00581 0.00552 1.89000 A32 2.01579 -0.00007 0.00010 -0.00252 -0.00241 2.01338 A33 1.89491 -0.00001 0.00034 -0.00158 -0.00123 1.89367 A34 1.92018 -0.00015 -0.00019 -0.00036 -0.00055 1.91963 A35 1.92225 0.00008 -0.00021 0.00012 -0.00012 1.92214 A36 1.86905 -0.00004 0.00017 -0.00134 -0.00118 1.86787 A37 1.92367 0.00005 0.00000 0.00150 0.00151 1.92518 A38 1.93275 0.00006 -0.00009 0.00157 0.00150 1.93424 A39 1.91793 0.00007 0.00021 0.00116 0.00134 1.91927 A40 1.90314 0.00003 -0.00021 0.00057 0.00037 1.90351 A41 1.91488 -0.00011 0.00037 -0.00413 -0.00374 1.91114 A42 1.92804 -0.00010 -0.00032 0.00147 0.00117 1.92921 A43 1.93140 0.00009 0.00014 -0.00128 -0.00114 1.93026 A44 1.86766 0.00002 -0.00022 0.00220 0.00198 1.86964 A45 2.07822 0.00019 0.00008 0.00056 0.00063 2.07885 A46 2.00084 -0.00004 -0.00007 0.00126 0.00106 2.00189 A47 2.20389 -0.00014 0.00000 -0.00143 -0.00145 2.20244 A48 2.00093 0.00005 0.00003 -0.00081 -0.00087 2.00006 A49 2.07801 0.00005 -0.00012 0.00232 0.00225 2.08026 A50 2.20403 -0.00011 0.00005 -0.00158 -0.00148 2.20255 D1 -3.11038 0.00000 0.00018 -0.00225 -0.00208 -3.11246 D2 -0.87847 0.00005 0.00036 -0.00627 -0.00593 -0.88440 D3 1.16534 0.00000 0.00023 -0.00616 -0.00587 1.15947 D4 1.04887 -0.00010 -0.00018 0.00056 0.00038 1.04924 D5 -3.00241 -0.00005 0.00000 -0.00345 -0.00347 -3.00589 D6 -0.95860 -0.00010 -0.00012 -0.00334 -0.00341 -0.96201 D7 -0.96014 -0.00017 -0.00058 0.00155 0.00099 -0.95915 D8 1.27177 -0.00012 -0.00040 -0.00247 -0.00286 1.26891 D9 -2.96760 -0.00017 -0.00053 -0.00236 -0.00280 -2.97040 D10 -1.03242 0.00000 -0.00035 0.00997 0.00963 -1.02279 D11 1.08320 -0.00007 -0.00074 0.01287 0.01214 1.09535 D12 3.12346 -0.00009 -0.00091 0.01350 0.01261 3.13607 D13 3.13003 0.00005 -0.00070 0.01363 0.01292 -3.14023 D14 -1.03753 -0.00001 -0.00109 0.01653 0.01544 -1.02210 D15 1.00272 -0.00003 -0.00126 0.01717 0.01590 1.01863 D16 0.96657 0.00002 -0.00060 0.00678 0.00614 0.97272 D17 3.08219 -0.00005 -0.00099 0.00967 0.00866 3.09085 D18 -1.16074 -0.00007 -0.00116 0.01031 0.00912 -1.15161 D19 1.00862 0.00040 0.00183 0.01754 0.01936 1.02798 D20 -2.15376 0.00020 0.00076 0.01411 0.01485 -2.13891 D21 3.12900 0.00023 0.00146 0.01541 0.01686 -3.13733 D22 -0.03338 0.00003 0.00038 0.01199 0.01235 -0.02103 D23 -1.01660 0.00042 0.00177 0.01752 0.01929 -0.99731 D24 2.10420 0.00023 0.00070 0.01409 0.01479 2.11899 D25 -0.00982 -0.00004 0.00007 -0.00581 -0.00574 -0.01556 D26 2.20443 -0.00007 0.00042 -0.01028 -0.00987 2.19456 D27 -2.05846 -0.00018 0.00027 -0.01454 -0.01432 -2.07278 D28 -2.22628 0.00002 0.00013 -0.00300 -0.00287 -2.22915 D29 -0.01204 -0.00001 0.00048 -0.00748 -0.00700 -0.01903 D30 2.00826 -0.00012 0.00033 -0.01174 -0.01145 1.99681 D31 2.03626 0.00017 0.00024 -0.00346 -0.00318 2.03308 D32 -2.03268 0.00013 0.00059 -0.00793 -0.00731 -2.03999 D33 -0.01239 0.00003 0.00044 -0.01219 -0.01176 -0.02414 D34 2.22642 -0.00007 0.00129 -0.01776 -0.01655 2.20987 D35 0.16916 -0.00020 0.00138 -0.02028 -0.01897 0.15019 D36 -1.94405 -0.00017 0.00118 -0.01832 -0.01717 -1.96122 D37 3.12739 -0.00004 -0.00006 0.00332 0.00329 3.13068 D38 -1.03746 0.00004 0.00004 0.00233 0.00240 -1.03507 D39 0.98119 -0.00016 -0.00039 0.00083 0.00043 0.98162 D40 0.89520 0.00008 -0.00019 0.00651 0.00633 0.90153 D41 3.01353 0.00015 -0.00009 0.00552 0.00544 3.01897 D42 -1.25100 -0.00004 -0.00052 0.00402 0.00348 -1.24752 D43 -1.14668 -0.00008 -0.00008 0.00638 0.00622 -1.14046 D44 0.97164 -0.00001 0.00002 0.00539 0.00533 0.97697 D45 2.99030 -0.00020 -0.00042 0.00389 0.00337 2.99367 D46 -0.14873 0.00016 -0.00215 0.04096 0.03883 -0.10990 D47 -2.20440 0.00032 -0.00229 0.03831 0.03606 -2.16835 D48 1.96751 0.00008 -0.00237 0.03861 0.03623 2.00374 D49 -1.04875 -0.00008 -0.00073 0.00824 0.00750 -1.04125 D50 -3.08891 0.00006 -0.00102 0.01098 0.00993 -3.07898 D51 1.05898 0.00003 -0.00064 0.00917 0.00850 1.06748 D52 1.06868 0.00001 -0.00066 0.00839 0.00772 1.07640 D53 -0.97148 0.00016 -0.00095 0.01112 0.01016 -0.96132 D54 -3.10678 0.00012 -0.00058 0.00931 0.00873 -3.09805 D55 -3.04096 -0.00012 -0.00074 0.00516 0.00445 -3.03652 D56 1.20207 0.00003 -0.00103 0.00789 0.00688 1.20895 D57 -0.93324 -0.00001 -0.00065 0.00608 0.00545 -0.92778 D58 2.12359 0.00006 0.00100 0.00023 0.00123 2.12482 D59 -1.04008 0.00031 0.00170 0.01826 0.01997 -1.02011 D60 0.00756 -0.00005 0.00086 -0.00379 -0.00295 0.00462 D61 3.12708 0.00019 0.00156 0.01424 0.01580 -3.14031 D62 -2.13846 0.00012 0.00111 -0.00057 0.00053 -2.13793 D63 0.98105 0.00036 0.00181 0.01747 0.01927 1.00032 D64 -0.26719 0.00034 -0.00282 0.04728 0.04441 -0.22278 D65 1.78646 0.00026 -0.00254 0.04207 0.03945 1.82591 D66 -2.30010 0.00031 -0.00234 0.03934 0.03700 -2.26310 D67 0.25879 -0.00035 0.00308 -0.05513 -0.05208 0.20671 D68 -1.79694 -0.00020 0.00288 -0.05324 -0.05035 -1.84729 D69 2.28922 -0.00017 0.00281 -0.05059 -0.04784 2.24138 D70 -0.01945 0.00007 0.00055 -0.01381 -0.01326 -0.03271 D71 -2.12007 0.00006 0.00087 -0.01621 -0.01534 -2.13540 D72 2.09798 0.00004 0.00126 -0.01906 -0.01781 2.08018 D73 2.07092 0.00014 0.00084 -0.01475 -0.01391 2.05701 D74 -0.02969 0.00013 0.00116 -0.01714 -0.01599 -0.04568 D75 -2.09483 0.00011 0.00154 -0.01999 -0.01846 -2.11329 D76 -2.14732 0.00016 0.00099 -0.01448 -0.01349 -2.16081 D77 2.03525 0.00014 0.00132 -0.01688 -0.01556 2.01969 D78 -0.02988 0.00012 0.00170 -0.01973 -0.01803 -0.04792 D79 0.01821 -0.00051 -0.00219 -0.02599 -0.02818 -0.00997 D80 -3.10084 -0.00030 -0.00102 -0.02232 -0.02335 -3.12419 D81 3.13586 -0.00024 -0.00143 -0.00640 -0.00785 3.12802 D82 0.01682 -0.00003 -0.00027 -0.00274 -0.00303 0.01379 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.077767 0.001800 NO RMS Displacement 0.013716 0.001200 NO Predicted change in Energy=-8.451027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891670 0.051233 0.343812 2 6 0 0.650976 -0.095229 0.250614 3 6 0 1.332063 1.269653 0.555036 4 6 0 0.245384 2.345996 0.832488 5 1 0 2.089196 1.225681 1.360156 6 1 0 1.030526 -0.929795 0.868646 7 1 0 0.713292 3.322260 1.062286 8 1 0 -1.382529 -0.923675 0.157669 9 8 0 1.012042 -0.413682 -1.115306 10 8 0 2.058460 1.613967 -0.646382 11 6 0 1.997086 0.519739 -1.581536 12 1 0 2.978855 0.021129 -1.594199 13 1 0 1.656053 0.912176 -2.549589 14 6 0 -0.659086 2.456157 -0.421854 15 1 0 -0.029005 2.745802 -1.284949 16 1 0 -1.401568 3.257460 -0.281399 17 6 0 -1.354455 1.105587 -0.695635 18 1 0 -1.110845 0.742912 -1.710554 19 1 0 -2.450890 1.216277 -0.644761 20 6 0 -0.598555 1.805351 1.969353 21 1 0 -0.685829 2.380382 2.877347 22 6 0 -1.178909 0.621368 1.722749 23 1 0 -1.826564 0.078104 2.391878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552383 0.000000 3 C 2.544435 1.555460 0.000000 4 C 2.607227 2.542177 1.554467 0.000000 5 H 3.361227 2.245966 1.106075 2.221077 0.000000 6 H 2.220969 1.105678 2.242063 3.368763 2.451212 7 H 3.713722 3.513108 2.203038 1.106724 2.525367 8 H 1.107265 2.197749 3.512491 3.714328 4.256592 9 O 2.443213 1.448281 2.392921 3.463739 3.158430 10 O 3.482225 2.388926 1.445549 2.451565 2.043992 11 C 3.503053 2.355201 2.359993 3.497312 3.026614 12 H 4.328713 2.972523 2.981601 4.331938 3.312198 13 H 3.950175 3.141047 3.141887 3.935006 3.946137 14 C 2.534561 2.945852 2.515309 1.550347 3.498955 15 H 3.264622 3.300270 2.723429 2.172251 3.714044 16 H 3.306172 3.966925 3.481916 2.187227 4.359847 17 C 1.551219 2.521725 2.967908 2.536387 4.012410 18 H 2.178733 2.766346 3.373152 3.297924 4.461232 19 H 2.183064 3.484725 3.969017 3.275427 4.963079 20 C 2.409405 2.850894 2.452459 1.515583 2.816229 21 H 3.447623 3.849080 3.270892 2.247173 3.366892 22 C 1.519549 2.455437 2.844083 2.407388 3.343229 23 H 2.251516 3.279217 3.843268 3.444997 4.208867 6 7 8 9 10 6 H 0.000000 7 H 4.268268 0.000000 8 H 2.515623 4.820660 0.000000 9 O 2.050068 4.334562 2.759444 0.000000 10 O 3.134116 2.765374 4.350463 2.329429 0.000000 11 C 3.006456 4.061041 4.065720 1.434907 1.440700 12 H 3.281135 4.804910 4.794097 2.070447 2.069449 13 H 3.932998 4.443304 4.464591 2.056652 2.068003 14 C 3.998106 2.199143 3.504637 3.392568 2.853902 15 H 4.389828 2.528403 4.168721 3.330900 2.458928 16 H 4.977026 2.506457 4.204168 4.471934 3.847867 17 C 3.503982 3.504213 2.201549 2.843345 3.450923 18 H 3.746424 4.203470 2.518249 2.489715 3.454808 19 H 4.360766 4.166680 2.522832 3.856173 4.526853 20 C 3.368454 2.201074 3.368144 4.127136 3.733421 21 H 4.235330 2.477725 4.335761 5.160507 4.531576 22 C 2.831467 3.363251 2.208641 3.731776 4.132626 23 H 3.391027 4.329346 2.488457 4.538709 5.165590 11 12 13 14 15 11 C 0.000000 12 H 1.101200 0.000000 13 H 1.098834 1.859177 0.000000 14 C 3.485661 4.531928 3.502999 0.000000 15 H 3.024627 4.070221 2.793012 1.107171 0.000000 16 H 4.553716 5.602266 4.471475 1.101405 1.775622 17 C 3.515803 4.556429 3.540863 1.543546 2.189615 18 H 3.118604 4.154534 2.896266 2.190900 2.315834 19 H 4.598609 5.640207 4.537381 2.190331 2.935100 20 C 4.582463 5.355391 5.128534 2.478929 3.435014 21 H 5.526451 6.244254 6.090293 3.300179 4.229616 22 C 4.584275 5.352517 5.135606 2.869842 3.857687 23 H 5.532031 6.243726 6.102655 3.864613 4.885375 16 17 18 19 20 16 H 0.000000 17 C 2.191887 0.000000 18 H 2.906881 1.104962 0.000000 19 H 2.323690 1.103181 1.776431 0.000000 20 C 2.796308 2.857134 3.864316 3.257567 0.000000 21 H 3.355477 3.852059 4.889865 4.108019 1.078299 22 C 3.318911 2.472623 3.436128 2.752627 1.341432 23 H 4.175565 3.288061 4.217129 3.302484 2.160999 21 22 23 21 H 0.000000 22 C 2.161100 0.000000 23 H 2.614850 1.078113 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816495 1.300512 -0.069962 2 6 0 0.426538 0.761856 -0.827994 3 6 0 0.429926 -0.793386 -0.802204 4 6 0 -0.802350 -1.305873 -0.005197 5 1 0 0.502146 -1.260388 -1.802251 6 1 0 0.516144 1.190441 -1.843282 7 1 0 -0.821822 -2.412263 0.013726 8 1 0 -0.841727 2.406774 -0.109765 9 8 0 1.622491 1.164960 -0.117556 10 8 0 1.642928 -1.164364 -0.108941 11 6 0 2.433484 0.011874 0.150100 12 1 0 3.288902 0.012351 -0.543371 13 1 0 2.693165 0.024576 1.217733 14 6 0 -0.719192 -0.736874 1.434561 15 1 0 0.223237 -1.088330 1.897306 16 1 0 -1.545667 -1.134119 2.044667 17 6 0 -0.755675 0.805831 1.399008 18 1 0 0.143606 1.226099 1.884403 19 1 0 -1.631082 1.186159 1.952200 20 6 0 -2.017473 -0.698130 -0.676849 21 1 0 -2.782279 -1.350426 -1.067121 22 6 0 -2.023517 0.642671 -0.717551 23 1 0 -2.799442 1.263467 -1.135737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206646 1.1721586 1.0621173 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5724535268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000704 -0.000575 -0.000088 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112386695785 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219904 0.000404654 0.001048452 2 6 -0.000269883 -0.000408512 -0.000355273 3 6 -0.000063275 0.000166492 -0.000116953 4 6 0.000658329 0.000103938 -0.000727842 5 1 -0.000071457 -0.000043354 -0.000253096 6 1 -0.000047557 -0.000160180 -0.000371303 7 1 0.000223752 0.000062730 0.000206706 8 1 -0.000302021 0.000300815 0.000560682 9 8 0.000280867 -0.000966186 0.001802664 10 8 0.000708460 -0.000914435 -0.001110424 11 6 -0.000039860 0.001567154 0.000665658 12 1 -0.000207917 0.000168944 -0.000033528 13 1 -0.000033153 0.000572528 0.000287026 14 6 0.000209221 0.000128999 -0.000870995 15 1 -0.000349302 0.000233271 -0.000170968 16 1 -0.000235951 0.000254282 0.000167135 17 6 -0.000541324 0.000148059 0.000516244 18 1 0.000233427 -0.000126356 -0.000351709 19 1 0.000029237 -0.000123869 -0.000418028 20 6 0.000825101 -0.000393328 0.000977795 21 1 -0.000379732 0.000203569 -0.000070052 22 6 -0.000502069 -0.001007495 -0.001301474 23 1 0.000095010 -0.000171720 -0.000080720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802664 RMS 0.000549992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820435 RMS 0.000307098 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 14 DE= -8.70D-05 DEPred=-8.45D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.0870D+00 4.9402D-01 Trust test= 1.03D+00 RLast= 1.65D-01 DXMaxT set to 6.46D-01 ITU= 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00516 0.00805 0.01022 0.01467 Eigenvalues --- 0.02180 0.02314 0.02740 0.03210 0.03722 Eigenvalues --- 0.04176 0.04531 0.04685 0.05023 0.05096 Eigenvalues --- 0.05254 0.05270 0.05594 0.06732 0.07050 Eigenvalues --- 0.07711 0.07802 0.07967 0.08038 0.08423 Eigenvalues --- 0.08831 0.09083 0.09685 0.09982 0.10734 Eigenvalues --- 0.11610 0.11992 0.12263 0.15940 0.15998 Eigenvalues --- 0.16219 0.19544 0.20523 0.21426 0.23126 Eigenvalues --- 0.24643 0.26466 0.26763 0.28386 0.29441 Eigenvalues --- 0.30255 0.30389 0.31214 0.31321 0.31460 Eigenvalues --- 0.31552 0.33369 0.35804 0.36630 0.36837 Eigenvalues --- 0.37017 0.37217 0.37232 0.37235 0.38017 Eigenvalues --- 0.44693 0.52213 0.66122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.04462875D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07225 0.18248 -0.25473 Iteration 1 RMS(Cart)= 0.02051014 RMS(Int)= 0.00047079 Iteration 2 RMS(Cart)= 0.00053673 RMS(Int)= 0.00019199 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93358 0.00039 0.00052 -0.00007 0.00042 2.93400 R2 2.09243 -0.00023 0.00021 -0.00048 -0.00027 2.09216 R3 2.93138 0.00053 -0.00036 0.00097 0.00061 2.93199 R4 2.87153 -0.00135 0.00162 -0.00380 -0.00212 2.86941 R5 2.93939 0.00032 0.00075 0.00113 0.00184 2.94123 R6 2.08943 -0.00010 -0.00042 -0.00187 -0.00228 2.08714 R7 2.73685 -0.00118 0.00054 -0.00343 -0.00283 2.73403 R8 2.93752 -0.00025 -0.00027 0.00001 -0.00029 2.93723 R9 2.09018 -0.00023 0.00027 -0.00116 -0.00089 2.08929 R10 2.73169 0.00001 -0.00175 -0.00382 -0.00560 2.72609 R11 2.09140 0.00019 -0.00017 0.00062 0.00045 2.09185 R12 2.92973 0.00086 0.00004 0.00021 0.00025 2.92998 R13 2.86404 0.00076 -0.00238 0.00226 -0.00008 2.86396 R14 2.71158 0.00091 -0.00132 -0.00111 -0.00244 2.70914 R15 2.72253 -0.00182 0.00225 -0.00341 -0.00123 2.72130 R16 2.08097 -0.00026 0.00105 0.00138 0.00243 2.08340 R17 2.07650 -0.00004 -0.00033 -0.00068 -0.00101 2.07549 R18 2.09225 0.00000 -0.00051 -0.00147 -0.00198 2.09027 R19 2.08135 0.00037 0.00022 0.00099 0.00121 2.08256 R20 2.91688 0.00036 -0.00063 -0.00132 -0.00197 2.91491 R21 2.08807 0.00042 -0.00116 -0.00192 -0.00308 2.08499 R22 2.08471 -0.00006 0.00055 0.00051 0.00106 2.08577 R23 2.03769 0.00008 0.00017 0.00077 0.00095 2.03864 R24 2.53494 0.00062 -0.00046 0.00039 0.00004 2.53498 R25 2.03734 -0.00002 -0.00003 -0.00007 -0.00010 2.03724 A1 1.92556 0.00022 -0.00095 0.00002 -0.00093 1.92463 A2 1.89691 -0.00005 0.00001 0.00019 0.00023 1.89714 A3 1.85222 -0.00004 0.00169 0.00049 0.00212 1.85434 A4 1.93215 -0.00004 -0.00091 -0.00039 -0.00132 1.93084 A5 1.98134 -0.00034 0.00244 -0.00067 0.00182 1.98316 A6 1.87199 0.00027 -0.00228 0.00044 -0.00185 1.87014 A7 1.91834 0.00007 0.00062 -0.00004 0.00061 1.91894 A8 1.95927 -0.00002 0.00050 0.00098 0.00144 1.96071 A9 1.90192 0.00023 -0.00101 0.00059 -0.00020 1.90172 A10 1.98517 0.00012 -0.00144 0.00082 -0.00060 1.98457 A11 1.84249 -0.00036 0.00061 -0.00028 0.00000 1.84249 A12 1.85004 -0.00006 0.00072 -0.00222 -0.00143 1.84861 A13 1.91390 -0.00007 -0.00106 -0.00070 -0.00174 1.91216 A14 1.99030 -0.00014 0.00068 -0.00093 -0.00019 1.99011 A15 1.84043 0.00037 -0.00006 0.00142 0.00099 1.84142 A16 1.95642 0.00016 -0.00110 -0.00089 -0.00203 1.95439 A17 1.91209 -0.00018 0.00175 0.00315 0.00516 1.91725 A18 1.84467 -0.00013 0.00001 -0.00170 -0.00161 1.84306 A19 1.93083 -0.00011 0.00039 0.00052 0.00092 1.93175 A20 1.88875 0.00031 -0.00118 -0.00070 -0.00185 1.88690 A21 1.85059 -0.00029 -0.00025 0.00022 -0.00008 1.85050 A22 1.93047 0.00001 0.00002 0.00120 0.00120 1.93166 A23 1.97615 0.00011 -0.00107 -0.00169 -0.00271 1.97345 A24 1.88324 -0.00002 0.00209 0.00042 0.00249 1.88573 A25 1.91193 -0.00006 0.00156 0.00501 0.00537 1.91730 A26 1.91470 -0.00035 0.00230 0.00424 0.00515 1.91984 A27 1.88852 0.00048 0.00073 0.00372 0.00336 1.89188 A28 1.89782 -0.00013 -0.00053 -0.00145 -0.00175 1.89607 A29 1.88127 0.00034 0.00011 0.00234 0.00271 1.88398 A30 1.88955 -0.00021 -0.00139 -0.00435 -0.00545 1.88410 A31 1.89000 -0.00060 0.00183 -0.00009 0.00194 1.89194 A32 2.01338 0.00015 -0.00063 0.00017 -0.00046 2.01292 A33 1.89367 0.00018 -0.00154 0.00057 -0.00097 1.89270 A34 1.91963 0.00015 0.00078 -0.00050 0.00027 1.91990 A35 1.92214 -0.00035 0.00092 -0.00098 -0.00006 1.92208 A36 1.86787 -0.00014 -0.00081 -0.00200 -0.00281 1.86506 A37 1.92518 0.00014 0.00010 0.00144 0.00152 1.92670 A38 1.93424 0.00003 0.00048 0.00143 0.00192 1.93616 A39 1.91927 0.00019 -0.00082 0.00092 0.00010 1.91937 A40 1.90351 0.00006 0.00091 0.00032 0.00123 1.90474 A41 1.91114 -0.00012 -0.00187 -0.00244 -0.00432 1.90682 A42 1.92921 -0.00016 0.00145 0.00048 0.00190 1.93110 A43 1.93026 0.00008 -0.00070 0.00026 -0.00043 1.92983 A44 1.86964 -0.00005 0.00110 0.00041 0.00151 1.87114 A45 2.07885 0.00009 -0.00031 0.00060 0.00030 2.07915 A46 2.00189 -0.00008 0.00037 0.00044 0.00081 2.00270 A47 2.20244 -0.00002 -0.00010 -0.00103 -0.00112 2.20132 A48 2.00006 0.00008 -0.00021 -0.00071 -0.00094 1.99912 A49 2.08026 -0.00021 0.00067 0.00044 0.00108 2.08134 A50 2.20255 0.00013 -0.00032 0.00040 0.00005 2.20260 D1 -3.11246 -0.00001 -0.00092 -0.00241 -0.00338 -3.11584 D2 -0.88440 0.00020 -0.00196 -0.00060 -0.00258 -0.88698 D3 1.15947 0.00026 -0.00142 -0.00238 -0.00361 1.15586 D4 1.04924 -0.00006 0.00079 -0.00206 -0.00133 1.04792 D5 -3.00589 0.00015 -0.00025 -0.00025 -0.00052 -3.00641 D6 -0.96201 0.00020 0.00029 -0.00203 -0.00155 -0.96356 D7 -0.95915 -0.00032 0.00257 -0.00290 -0.00037 -0.95951 D8 1.26891 -0.00012 0.00153 -0.00109 0.00044 1.26935 D9 -2.97040 -0.00006 0.00207 -0.00288 -0.00059 -2.97100 D10 -1.02279 0.00010 0.00221 0.00131 0.00359 -1.01920 D11 1.09535 0.00005 0.00406 0.00268 0.00678 1.10213 D12 3.13607 -0.00004 0.00485 0.00197 0.00684 -3.14027 D13 -3.14023 -0.00012 0.00396 0.00141 0.00541 -3.13482 D14 -1.02210 -0.00017 0.00581 0.00278 0.00860 -1.01349 D15 1.01863 -0.00026 0.00659 0.00206 0.00866 1.02729 D16 0.97272 0.00016 0.00302 0.00220 0.00523 0.97794 D17 3.09085 0.00011 0.00487 0.00357 0.00842 3.09927 D18 -1.15161 0.00002 0.00566 0.00285 0.00848 -1.14313 D19 1.02798 -0.00004 -0.00647 0.00096 -0.00549 1.02249 D20 -2.13891 0.00003 -0.00218 0.00613 0.00395 -2.13495 D21 -3.13733 0.00001 -0.00505 0.00091 -0.00409 -3.14141 D22 -0.02103 0.00007 -0.00076 0.00609 0.00536 -0.01567 D23 -0.99731 -0.00008 -0.00623 0.00029 -0.00591 -1.00322 D24 2.11899 -0.00002 -0.00194 0.00547 0.00354 2.12252 D25 -0.01556 -0.00005 -0.00072 0.00202 0.00129 -0.01427 D26 2.19456 0.00000 -0.00254 -0.00046 -0.00300 2.19156 D27 -2.07278 -0.00001 -0.00221 -0.00211 -0.00444 -2.07722 D28 -2.22915 -0.00018 -0.00077 0.00010 -0.00067 -2.22983 D29 -0.01903 -0.00013 -0.00259 -0.00238 -0.00497 -0.02400 D30 1.99681 -0.00013 -0.00226 -0.00403 -0.00640 1.99040 D31 2.03308 0.00006 -0.00127 0.00253 0.00136 2.03444 D32 -2.03999 0.00010 -0.00309 0.00005 -0.00293 -2.04292 D33 -0.02414 0.00010 -0.00276 -0.00160 -0.00437 -0.02851 D34 2.20987 -0.00035 -0.00677 -0.03334 -0.04027 2.16960 D35 0.15019 -0.00036 -0.00731 -0.03344 -0.04088 0.10932 D36 -1.96122 -0.00029 -0.00632 -0.03314 -0.03948 -2.00070 D37 3.13068 -0.00024 0.00049 -0.00417 -0.00360 3.12709 D38 -1.03507 -0.00009 -0.00001 -0.00282 -0.00274 -1.03781 D39 0.98162 -0.00012 0.00172 -0.00255 -0.00078 0.98084 D40 0.90153 -0.00012 0.00128 -0.00171 -0.00042 0.90111 D41 3.01897 0.00002 0.00079 -0.00037 0.00043 3.01940 D42 -1.24752 0.00000 0.00251 -0.00010 0.00239 -1.24513 D43 -1.14046 0.00007 0.00081 -0.00108 -0.00048 -1.14094 D44 0.97697 0.00021 0.00032 0.00027 0.00037 0.97735 D45 2.99367 0.00018 0.00204 0.00054 0.00233 2.99600 D46 -0.10990 0.00006 0.01207 0.03590 0.04802 -0.06189 D47 -2.16835 0.00003 0.01247 0.03436 0.04692 -2.12143 D48 2.00374 0.00002 0.01283 0.03471 0.04749 2.05123 D49 -1.04125 -0.00006 0.00367 0.00100 0.00463 -1.03662 D50 -3.07898 -0.00008 0.00510 0.00335 0.00841 -3.07056 D51 1.06748 0.00002 0.00339 0.00253 0.00586 1.07334 D52 1.07640 0.00001 0.00341 0.00193 0.00532 1.08172 D53 -0.96132 -0.00001 0.00483 0.00428 0.00910 -0.95222 D54 -3.09805 0.00009 0.00312 0.00346 0.00655 -3.09150 D55 -3.03652 0.00014 0.00350 0.00088 0.00440 -3.03211 D56 1.20895 0.00012 0.00492 0.00323 0.00818 1.21713 D57 -0.92778 0.00021 0.00321 0.00242 0.00563 -0.92215 D58 2.12482 -0.00003 -0.00423 -0.00017 -0.00442 2.12040 D59 -1.02011 -0.00027 -0.00588 0.00032 -0.00560 -1.02571 D60 0.00462 0.00024 -0.00391 0.00004 -0.00389 0.00073 D61 -3.14031 0.00000 -0.00556 0.00053 -0.00507 3.13780 D62 -2.13793 0.00018 -0.00474 -0.00067 -0.00541 -2.14334 D63 1.00032 -0.00006 -0.00639 -0.00018 -0.00660 0.99373 D64 -0.22278 0.00026 0.01534 0.05661 0.07190 -0.15089 D65 1.82591 0.00021 0.01380 0.05271 0.06631 1.89222 D66 -2.26310 0.00053 0.01276 0.05351 0.06637 -2.19672 D67 0.20671 -0.00028 -0.01704 -0.05796 -0.07505 0.13166 D68 -1.84729 -0.00027 -0.01604 -0.05590 -0.07183 -1.91912 D69 2.24138 0.00006 -0.01557 -0.05325 -0.06900 2.17238 D70 -0.03271 0.00016 -0.00335 -0.00168 -0.00503 -0.03774 D71 -2.13540 0.00007 -0.00488 -0.00298 -0.00784 -2.14325 D72 2.08018 0.00018 -0.00670 -0.00395 -0.01064 2.06954 D73 2.05701 0.00025 -0.00461 -0.00068 -0.00530 2.05171 D74 -0.04568 0.00016 -0.00614 -0.00197 -0.00811 -0.05379 D75 -2.11329 0.00027 -0.00797 -0.00294 -0.01091 -2.12420 D76 -2.16081 0.00018 -0.00526 -0.00134 -0.00662 -2.16742 D77 2.01969 0.00009 -0.00679 -0.00264 -0.00943 2.01026 D78 -0.04792 0.00021 -0.00862 -0.00361 -0.01223 -0.06015 D79 -0.00997 0.00012 0.00739 -0.00015 0.00724 -0.00273 D80 -3.12419 0.00006 0.00272 -0.00575 -0.00299 -3.12719 D81 3.12802 -0.00014 0.00560 0.00038 0.00595 3.13397 D82 0.01379 -0.00020 0.00093 -0.00522 -0.00427 0.00952 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.136270 0.001800 NO RMS Displacement 0.020517 0.001200 NO Predicted change in Energy=-8.025454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887782 0.048845 0.345393 2 6 0 0.655556 -0.099733 0.264080 3 6 0 1.337202 1.266315 0.566983 4 6 0 0.248606 2.343397 0.832957 5 1 0 2.085994 1.225393 1.379382 6 1 0 1.030688 -0.931018 0.887052 7 1 0 0.713986 3.320512 1.065406 8 1 0 -1.377482 -0.926014 0.156816 9 8 0 1.025477 -0.425059 -1.096253 10 8 0 2.076583 1.601200 -0.625585 11 6 0 1.974145 0.532217 -1.585026 12 1 0 2.960555 0.045198 -1.657716 13 1 0 1.583942 0.945906 -2.524635 14 6 0 -0.643941 2.448854 -0.430459 15 1 0 -0.004705 2.730923 -1.287967 16 1 0 -1.383055 3.256378 -0.303513 17 6 0 -1.342080 1.100292 -0.701197 18 1 0 -1.098740 0.732418 -1.712530 19 1 0 -2.438743 1.214204 -0.650256 20 6 0 -0.603011 1.806690 1.965900 21 1 0 -0.693543 2.383062 2.873319 22 6 0 -1.187356 0.624921 1.717985 23 1 0 -1.838268 0.083953 2.385732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552604 0.000000 3 C 2.545956 1.556432 0.000000 4 C 2.606543 2.541282 1.554313 0.000000 5 H 3.361063 2.246333 1.105602 2.219124 0.000000 6 H 2.221273 1.104469 2.241577 3.366953 2.450749 7 H 3.713204 3.513348 2.203758 1.106962 2.523987 8 H 1.107121 2.197155 3.513410 3.713539 4.256628 9 O 2.442026 1.446784 2.392546 3.462619 3.158711 10 O 3.484260 2.388304 1.442585 2.453508 2.039905 11 C 3.485799 2.357378 2.361301 3.479153 3.046427 12 H 4.338452 3.004551 3.012588 4.340489 3.373674 13 H 3.892454 3.119646 3.117955 3.874213 3.946076 14 C 2.534058 2.943870 2.513606 1.550478 3.496416 15 H 3.262090 3.295058 2.717836 2.170867 3.708422 16 H 3.309780 3.967566 3.481079 2.188016 4.357906 17 C 1.551540 2.522373 2.968905 2.535591 4.012001 18 H 2.178721 2.770743 3.378615 3.300015 4.466036 19 H 2.180563 3.483838 3.967638 3.270603 4.959113 20 C 2.407728 2.848619 2.452223 1.515541 2.812945 21 H 3.446259 3.846097 3.269592 2.247731 3.361231 22 C 1.518426 2.456682 2.847733 2.407991 3.345152 23 H 2.251141 3.279375 3.845704 3.445466 4.208973 6 7 8 9 10 6 H 0.000000 7 H 4.267038 0.000000 8 H 2.516456 4.820037 0.000000 9 O 2.046831 4.335793 2.755967 0.000000 10 O 3.129552 2.769865 4.350808 2.330682 0.000000 11 C 3.023629 4.048133 4.048933 1.433613 1.440051 12 H 3.339645 4.815615 4.801495 2.069036 2.065876 13 H 3.933006 4.391351 4.411836 2.057110 2.068452 14 C 3.995466 2.200310 3.503243 3.389633 2.856193 15 H 4.383213 2.530316 4.164745 3.325395 2.459021 16 H 4.977739 2.505122 4.207652 4.470173 3.848693 17 C 3.504109 3.503951 2.200762 2.843957 3.455992 18 H 3.749574 4.207272 2.514468 2.496367 3.466829 19 H 4.359156 4.161698 2.521541 3.858357 4.531947 20 C 3.365699 2.199324 3.367530 4.124253 3.733396 21 H 4.230999 2.475581 4.335567 5.157332 4.530699 22 C 2.833922 3.362614 2.208799 3.730821 4.135062 23 H 3.392214 4.328114 2.490064 4.536998 5.166829 11 12 13 14 15 11 C 0.000000 12 H 1.102487 0.000000 13 H 1.098299 1.859540 0.000000 14 C 3.443965 4.502901 3.407034 0.000000 15 H 2.972945 4.017786 2.690619 1.106121 0.000000 16 H 4.509337 5.568886 4.367463 1.102044 1.773443 17 C 3.478679 4.532198 3.451139 1.542504 2.189025 18 H 3.082038 4.117420 2.811027 2.190138 2.317583 19 H 4.562070 5.615512 4.446040 2.189518 2.937967 20 C 4.568927 5.378889 5.068394 2.481248 3.435088 21 H 5.515344 6.272824 6.032434 3.304805 4.232234 22 C 4.573135 5.379275 5.077691 2.870165 3.856120 23 H 5.522893 6.275323 6.046998 3.866537 4.885127 16 17 18 19 20 16 H 0.000000 17 C 2.192838 0.000000 18 H 2.904572 1.103332 0.000000 19 H 2.324905 1.103740 1.776557 0.000000 20 C 2.803623 2.856332 3.864021 3.250420 0.000000 21 H 3.366062 3.852696 4.890687 4.102138 1.078800 22 C 3.324052 2.470296 3.433343 2.742589 1.341454 23 H 4.183723 3.287595 4.214637 3.294733 2.161004 21 22 23 21 H 0.000000 22 C 2.160950 0.000000 23 H 2.614199 1.078062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816828 1.299000 -0.072765 2 6 0 0.420536 0.758884 -0.839435 3 6 0 0.427407 -0.797203 -0.807408 4 6 0 -0.798441 -1.306427 0.001219 5 1 0 0.488772 -1.267709 -1.806015 6 1 0 0.502253 1.182489 -1.856161 7 1 0 -0.819955 -2.412961 0.023231 8 1 0 -0.841383 2.405053 -0.114745 9 8 0 1.620640 1.166886 -0.141960 10 8 0 1.647373 -1.163613 -0.130300 11 6 0 2.414864 0.016117 0.174560 12 1 0 3.308500 0.016366 -0.471112 13 1 0 2.615281 0.029889 1.254331 14 6 0 -0.700368 -0.732086 1.438054 15 1 0 0.247728 -1.079322 1.889767 16 1 0 -1.516651 -1.132720 2.060689 17 6 0 -0.743644 0.809281 1.397642 18 1 0 0.153791 1.236319 1.876797 19 1 0 -1.620529 1.187281 1.951202 20 6 0 -2.018746 -0.701823 -0.663744 21 1 0 -2.784971 -1.356100 -1.049269 22 6 0 -2.029516 0.638962 -0.704711 23 1 0 -2.808525 1.257006 -1.121105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183519 1.1759214 1.0657552 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7656322493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001493 -0.001684 -0.000737 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112509673735 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357077 0.000395730 0.000551203 2 6 -0.000352523 0.000715225 -0.000366542 3 6 -0.001076729 -0.000711066 0.000685283 4 6 0.000482681 0.000357584 -0.000482221 5 1 0.000332357 -0.000078897 -0.000122614 6 1 0.000063504 -0.000680820 -0.000134323 7 1 0.000230555 -0.000009664 -0.000018958 8 1 -0.000362755 0.000185732 0.000666530 9 8 0.000330113 -0.001988637 0.001592009 10 8 0.001452082 -0.000166349 -0.001407958 11 6 0.000970346 0.001497390 0.000322160 12 1 -0.000748760 0.000260616 -0.000007641 13 1 -0.000116644 0.000619001 -0.000144673 14 6 0.000109992 0.000882589 -0.000270776 15 1 -0.000123662 0.000387950 -0.000631986 16 1 -0.000190849 -0.000081215 0.000244359 17 6 -0.001236363 0.000009215 0.001170939 18 1 0.000301142 -0.000315779 -0.000956327 19 1 0.000091813 -0.000036740 -0.000704483 20 6 0.000339560 -0.000012698 0.001066963 21 1 -0.000360204 0.000158937 -0.000316556 22 6 0.000323377 -0.001295061 -0.000590748 23 1 -0.000101956 -0.000093044 -0.000143642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988637 RMS 0.000660923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583621 RMS 0.000336264 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.23D-04 DEPred=-8.03D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.0870D+00 6.2657D-01 Trust test= 1.53D+00 RLast= 2.09D-01 DXMaxT set to 6.46D-01 ITU= 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00362 0.00820 0.01009 0.01512 Eigenvalues --- 0.02136 0.02438 0.02752 0.03310 0.03727 Eigenvalues --- 0.04244 0.04541 0.04676 0.05027 0.05119 Eigenvalues --- 0.05254 0.05398 0.05760 0.06750 0.07168 Eigenvalues --- 0.07689 0.07831 0.08038 0.08101 0.08488 Eigenvalues --- 0.08938 0.09271 0.09757 0.10059 0.10735 Eigenvalues --- 0.11698 0.12033 0.12246 0.15999 0.16046 Eigenvalues --- 0.16212 0.19420 0.20588 0.21490 0.23090 Eigenvalues --- 0.24777 0.26422 0.26905 0.28359 0.29449 Eigenvalues --- 0.30231 0.30965 0.31304 0.31375 0.31545 Eigenvalues --- 0.31721 0.34441 0.35704 0.36604 0.36899 Eigenvalues --- 0.37165 0.37228 0.37234 0.37324 0.39155 Eigenvalues --- 0.46241 0.61128 0.69289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.28511526D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54128 -0.78431 -0.33175 -0.42521 Iteration 1 RMS(Cart)= 0.05960139 RMS(Int)= 0.01688018 Iteration 2 RMS(Cart)= 0.02233413 RMS(Int)= 0.00297796 Iteration 3 RMS(Cart)= 0.00065878 RMS(Int)= 0.00291775 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00291775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93400 0.00073 -0.00001 0.00198 0.00156 2.93556 R2 2.09216 -0.00012 -0.00002 -0.00020 -0.00022 2.09193 R3 2.93199 0.00081 0.00066 0.00219 0.00266 2.93464 R4 2.86941 -0.00098 0.00098 -0.00185 -0.00014 2.86927 R5 2.94123 0.00027 0.00466 0.00074 0.00523 2.94646 R6 2.08714 0.00046 -0.00522 -0.00183 -0.00705 2.08009 R7 2.73403 -0.00048 -0.00284 -0.00420 -0.00631 2.72772 R8 2.93723 0.00029 -0.00038 0.00141 0.00068 2.93790 R9 2.08929 0.00014 -0.00094 -0.00119 -0.00212 2.08716 R10 2.72609 0.00111 -0.01306 -0.00415 -0.01741 2.70868 R11 2.09185 0.00008 0.00043 0.00092 0.00135 2.09321 R12 2.92998 0.00086 -0.00149 0.00115 -0.00049 2.92949 R13 2.86396 0.00073 -0.00456 0.00321 -0.00073 2.86323 R14 2.70914 0.00158 -0.00807 -0.00115 -0.00968 2.69945 R15 2.72130 -0.00121 0.00636 -0.00371 0.00151 2.72281 R16 2.08340 -0.00078 0.00685 0.00090 0.00775 2.09115 R17 2.07549 0.00040 -0.00267 -0.00026 -0.00293 2.07256 R18 2.09027 0.00052 -0.00519 -0.00242 -0.00760 2.08266 R19 2.08256 0.00010 0.00236 0.00148 0.00384 2.08640 R20 2.91491 0.00087 -0.00569 -0.00097 -0.00716 2.90775 R21 2.08499 0.00105 -0.00893 -0.00195 -0.01088 2.07412 R22 2.08577 -0.00013 0.00295 0.00027 0.00322 2.08899 R23 2.03864 -0.00015 0.00189 0.00077 0.00266 2.04130 R24 2.53498 0.00055 -0.00105 0.00072 0.00131 2.53629 R25 2.03724 0.00002 -0.00049 0.00013 -0.00036 2.03688 A1 1.92463 0.00018 -0.00475 0.00128 -0.00329 1.92134 A2 1.89714 0.00018 0.00130 0.00150 0.00338 1.90052 A3 1.85434 -0.00019 0.00365 -0.00056 0.00212 1.85646 A4 1.93084 -0.00005 -0.00441 -0.00079 -0.00567 1.92516 A5 1.98316 -0.00034 0.01061 -0.00254 0.00876 1.99191 A6 1.87014 0.00024 -0.00632 0.00128 -0.00509 1.86505 A7 1.91894 0.00004 0.00234 -0.00164 0.00106 1.92001 A8 1.96071 -0.00011 0.00247 -0.00003 0.00173 1.96244 A9 1.90172 0.00036 -0.00154 0.00711 0.00904 1.91077 A10 1.98457 0.00016 -0.00506 0.00213 -0.00221 1.98236 A11 1.84249 -0.00021 0.00264 0.00100 -0.00147 1.84102 A12 1.84861 -0.00024 -0.00093 -0.00835 -0.00811 1.84050 A13 1.91216 -0.00005 -0.00483 0.00042 -0.00426 1.90790 A14 1.99011 -0.00009 0.00048 -0.00243 -0.00089 1.98921 A15 1.84142 0.00037 0.00076 0.00086 -0.00399 1.83743 A16 1.95439 0.00015 -0.00648 -0.00098 -0.00832 1.94606 A17 1.91725 -0.00009 0.01600 0.01000 0.02974 1.94699 A18 1.84306 -0.00030 -0.00431 -0.00732 -0.01034 1.83273 A19 1.93175 -0.00009 0.00282 0.00000 0.00300 1.93475 A20 1.88690 0.00047 -0.00564 0.00336 -0.00163 1.88527 A21 1.85050 -0.00038 0.00233 -0.00057 0.00085 1.85135 A22 1.93166 -0.00010 0.00146 0.00195 0.00291 1.93457 A23 1.97345 0.00013 -0.00632 -0.00314 -0.00870 1.96474 A24 1.88573 -0.00002 0.00532 -0.00145 0.00371 1.88944 A25 1.91730 -0.00004 0.01359 0.00826 0.00313 1.92044 A26 1.91984 -0.00040 0.01567 0.00744 0.00210 1.92194 A27 1.89188 0.00034 0.00712 0.00462 -0.00484 1.88704 A28 1.89607 -0.00027 -0.00345 -0.00556 -0.00508 1.89099 A29 1.88398 0.00037 0.00475 0.00527 0.01347 1.89745 A30 1.88410 -0.00010 -0.01378 -0.00783 -0.01705 1.86705 A31 1.89194 -0.00040 0.00955 0.00401 0.01651 1.90845 A32 2.01292 0.00009 -0.00330 -0.00008 -0.00352 2.00940 A33 1.89270 0.00025 -0.00485 0.00369 -0.00125 1.89145 A34 1.91990 0.00014 0.00137 -0.00220 -0.00097 1.91893 A35 1.92208 -0.00032 0.00136 -0.00172 -0.00005 1.92203 A36 1.86506 -0.00009 -0.00644 -0.00408 -0.01049 1.85457 A37 1.92670 0.00007 0.00348 0.00291 0.00599 1.93269 A38 1.93616 -0.00003 0.00470 0.00142 0.00632 1.94249 A39 1.91937 0.00002 -0.00036 0.00123 0.00097 1.92033 A40 1.90474 0.00010 0.00365 0.00036 0.00395 1.90869 A41 1.90682 0.00010 -0.01217 -0.00228 -0.01453 1.89229 A42 1.93110 -0.00012 0.00608 0.00080 0.00648 1.93758 A43 1.92983 0.00006 -0.00255 0.00091 -0.00146 1.92837 A44 1.87114 -0.00016 0.00541 -0.00113 0.00433 1.87547 A45 2.07915 0.00000 0.00035 0.00117 0.00161 2.08077 A46 2.00270 -0.00005 0.00254 -0.00034 0.00195 2.00465 A47 2.20132 0.00004 -0.00280 -0.00088 -0.00359 2.19773 A48 1.99912 0.00010 -0.00236 -0.00077 -0.00342 1.99570 A49 2.08134 -0.00023 0.00421 0.00104 0.00513 2.08647 A50 2.20260 0.00013 -0.00140 -0.00014 -0.00164 2.20096 D1 -3.11584 0.00014 -0.00808 -0.00315 -0.01215 -3.12800 D2 -0.88698 0.00031 -0.01102 -0.00165 -0.01290 -0.89988 D3 1.15586 0.00017 -0.01167 -0.00745 -0.01611 1.13975 D4 1.04792 -0.00002 -0.00049 -0.00393 -0.00527 1.04265 D5 -3.00641 0.00014 -0.00342 -0.00244 -0.00601 -3.01242 D6 -0.96356 0.00000 -0.00408 -0.00823 -0.00923 -0.97279 D7 -0.95951 -0.00029 0.00435 -0.00585 -0.00207 -0.96158 D8 1.26935 -0.00013 0.00141 -0.00435 -0.00281 1.26654 D9 -2.97100 -0.00026 0.00076 -0.01015 -0.00602 -2.97702 D10 -1.01920 0.00015 0.01535 -0.00447 0.01182 -1.00738 D11 1.10213 0.00009 0.02495 -0.00248 0.02302 1.12515 D12 -3.14027 0.00001 0.02666 -0.00492 0.02221 -3.11806 D13 -3.13482 -0.00015 0.02317 -0.00653 0.01724 -3.11757 D14 -1.01349 -0.00022 0.03277 -0.00454 0.02845 -0.98505 D15 1.02729 -0.00030 0.03448 -0.00698 0.02764 1.05493 D16 0.97794 0.00015 0.01702 -0.00374 0.01333 0.99128 D17 3.09927 0.00008 0.02662 -0.00174 0.02454 3.12380 D18 -1.14313 0.00000 0.02832 -0.00419 0.02373 -1.11940 D19 1.02249 0.00021 -0.00694 0.00206 -0.00446 1.01803 D20 -2.13495 0.00006 0.01190 0.01049 0.02256 -2.11239 D21 -3.14141 0.00009 -0.00400 0.00173 -0.00173 3.14005 D22 -0.01567 -0.00006 0.01484 0.01016 0.02530 0.00963 D23 -1.00322 -0.00002 -0.00723 0.00000 -0.00695 -1.01017 D24 2.12252 -0.00016 0.01162 0.00844 0.02008 2.14260 D25 -0.01427 -0.00012 -0.00286 0.00476 0.00181 -0.01245 D26 2.19156 -0.00002 -0.01515 0.00192 -0.01338 2.17817 D27 -2.07722 -0.00019 -0.01964 -0.00767 -0.02880 -2.10602 D28 -2.22983 -0.00013 -0.00414 0.00449 0.00034 -2.22949 D29 -0.02400 -0.00003 -0.01643 0.00164 -0.01485 -0.03886 D30 1.99040 -0.00020 -0.02093 -0.00795 -0.03027 1.96013 D31 2.03444 0.00021 -0.00204 0.01286 0.01217 2.04662 D32 -2.04292 0.00031 -0.01433 0.01001 -0.00302 -2.04594 D33 -0.02851 0.00014 -0.01882 0.00042 -0.01843 -0.04694 D34 2.16960 -0.00028 -0.08389 -0.08138 -0.16649 2.00312 D35 0.10932 -0.00039 -0.08729 -0.08354 -0.17147 -0.06215 D36 -2.00070 -0.00035 -0.08232 -0.08236 -0.16424 -2.16494 D37 3.12709 -0.00013 -0.00264 -0.00717 -0.00859 3.11850 D38 -1.03781 0.00000 -0.00271 -0.00262 -0.00421 -1.04202 D39 0.98084 0.00000 0.00193 -0.00297 -0.00028 0.98056 D40 0.90111 -0.00009 0.00552 -0.00355 0.00207 0.90318 D41 3.01940 0.00003 0.00544 0.00100 0.00645 3.02585 D42 -1.24513 0.00004 0.01009 0.00065 0.01038 -1.23475 D43 -1.14094 0.00024 0.00457 -0.00024 0.00112 -1.13982 D44 0.97735 0.00036 0.00450 0.00431 0.00550 0.98285 D45 2.99600 0.00037 0.00914 0.00395 0.00944 3.00543 D46 -0.06189 0.00007 0.11886 0.08254 0.20089 0.13900 D47 -2.12143 -0.00003 0.11608 0.07651 0.19292 -1.92851 D48 2.05123 0.00001 0.11766 0.07657 0.19294 2.24417 D49 -1.03662 -0.00011 0.01804 -0.01034 0.00718 -1.02944 D50 -3.07056 -0.00022 0.02780 -0.00633 0.02098 -3.04958 D51 1.07334 -0.00006 0.02010 -0.00550 0.01371 1.08705 D52 1.08172 0.00002 0.01880 -0.00699 0.01162 1.09334 D53 -0.95222 -0.00009 0.02856 -0.00298 0.02542 -0.92680 D54 -3.09150 0.00007 0.02086 -0.00215 0.01815 -3.07335 D55 -3.03211 0.00010 0.01545 -0.01064 0.00513 -3.02698 D56 1.21713 0.00000 0.02521 -0.00663 0.01893 1.23607 D57 -0.92215 0.00015 0.01751 -0.00580 0.01166 -0.91049 D58 2.12040 -0.00003 -0.01309 0.01032 -0.00296 2.11745 D59 -1.02571 -0.00017 -0.00575 -0.00107 -0.00734 -1.03305 D60 0.00073 0.00025 -0.01440 0.01258 -0.00207 -0.00133 D61 3.13780 0.00012 -0.00705 0.00119 -0.00645 3.13136 D62 -2.14334 0.00031 -0.01591 0.01323 -0.00264 -2.14598 D63 0.99373 0.00018 -0.00856 0.00183 -0.00702 0.98671 D64 -0.15089 0.00037 0.16469 0.13718 0.30012 0.14923 D65 1.89222 0.00028 0.15035 0.12738 0.27467 2.16689 D66 -2.19672 0.00046 0.14715 0.12713 0.27578 -1.92094 D67 0.13166 -0.00033 -0.17725 -0.13725 -0.31385 -0.18219 D68 -1.91912 -0.00013 -0.16953 -0.12889 -0.29631 -2.21543 D69 2.17238 0.00008 -0.16277 -0.12633 -0.29141 1.88097 D70 -0.03774 0.00008 -0.02177 0.00750 -0.01428 -0.05202 D71 -2.14325 0.00002 -0.02999 0.00573 -0.02409 -2.16734 D72 2.06954 0.00025 -0.03892 0.00605 -0.03267 2.03686 D73 2.05171 0.00023 -0.02472 0.01283 -0.01205 2.03966 D74 -0.05379 0.00017 -0.03293 0.01106 -0.02186 -0.07566 D75 -2.12420 0.00040 -0.04187 0.01138 -0.03045 -2.15464 D76 -2.16742 0.00014 -0.02755 0.01049 -0.01729 -2.18471 D77 2.01026 0.00008 -0.03577 0.00872 -0.02710 1.98316 D78 -0.06015 0.00031 -0.04471 0.00904 -0.03568 -0.09583 D79 -0.00273 -0.00009 0.00556 0.00136 0.00689 0.00416 D80 -3.12719 0.00007 -0.01493 -0.00776 -0.02228 3.13372 D81 3.13397 -0.00023 0.01354 -0.01095 0.00218 3.13615 D82 0.00952 -0.00007 -0.00696 -0.02008 -0.02699 -0.01747 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.518828 0.001800 NO RMS Displacement 0.080162 0.001200 NO Predicted change in Energy=-2.236865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870596 0.039325 0.344817 2 6 0 0.674417 -0.118211 0.309184 3 6 0 1.357346 1.250865 0.609760 4 6 0 0.263714 2.333702 0.829839 5 1 0 2.072205 1.220635 1.451149 6 1 0 1.028179 -0.937615 0.953430 7 1 0 0.721520 3.313562 1.069078 8 1 0 -1.356769 -0.935002 0.145378 9 8 0 1.091505 -0.471806 -1.026685 10 8 0 2.156001 1.536284 -0.545766 11 6 0 1.882682 0.577738 -1.586216 12 1 0 2.855727 0.152407 -1.897358 13 1 0 1.309390 1.062733 -2.385577 14 6 0 -0.588672 2.423803 -0.461867 15 1 0 0.077415 2.685295 -1.300060 16 1 0 -1.316391 3.249667 -0.376077 17 6 0 -1.294497 1.082086 -0.725040 18 1 0 -1.050513 0.698265 -1.723952 19 1 0 -2.391884 1.206120 -0.676366 20 6 0 -0.620040 1.816504 1.946613 21 1 0 -0.733226 2.405308 2.845141 22 6 0 -1.208718 0.635937 1.699485 23 1 0 -1.864768 0.101254 2.366960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553432 0.000000 3 C 2.549852 1.559201 0.000000 4 C 2.605009 2.540007 1.554671 0.000000 5 H 3.358503 2.247311 1.104479 2.212597 0.000000 6 H 2.220398 1.100738 2.239621 3.361725 2.448624 7 H 3.712144 3.515214 2.206801 1.107677 2.520054 8 H 1.107002 2.195380 3.515691 3.711991 4.255546 9 O 2.447879 1.443446 2.390861 3.464505 3.156863 10 O 3.492035 2.379786 1.433372 2.471622 2.023444 11 C 3.405777 2.353039 2.356139 3.397321 3.110438 12 H 4.350359 3.114511 3.120481 4.349044 3.601044 13 H 3.640708 3.009909 3.001622 3.612159 3.915007 14 C 2.532974 2.941385 2.512201 1.550221 3.491062 15 H 3.256609 3.287206 2.709839 2.166747 3.700482 16 H 3.320350 3.971839 3.480798 2.188597 4.351817 17 C 1.552945 2.527242 2.973625 2.532235 4.011194 18 H 2.178619 2.788486 3.398435 3.305101 4.483916 19 H 2.172220 3.482435 3.963943 3.254580 4.945161 20 C 2.405596 2.846035 2.452993 1.515157 2.801558 21 H 3.445049 3.844565 3.271109 2.249547 3.349195 22 C 1.518354 2.459243 2.854876 2.409720 3.341856 23 H 2.254168 3.275678 3.845955 3.446302 4.194220 6 7 8 9 10 6 H 0.000000 7 H 4.263792 0.000000 8 H 2.518121 4.819005 0.000000 9 O 2.035152 4.342594 2.753602 0.000000 10 O 3.104794 2.797173 4.350228 2.323114 0.000000 11 C 3.078356 3.985426 3.972511 1.428489 1.440850 12 H 3.557397 4.831924 4.806283 2.064024 2.057069 13 H 3.902491 4.164908 4.183907 2.061279 2.079880 14 C 3.989537 2.202741 3.498612 3.395079 2.885820 15 H 4.371229 2.534247 4.153640 3.327221 2.491928 16 H 4.979752 2.499127 4.217227 4.480024 3.875820 17 C 3.505892 3.501809 2.197760 2.863316 3.484877 18 H 3.763700 4.216740 2.501149 2.538403 3.517403 19 H 4.353006 4.145018 2.516173 3.882287 4.561723 20 C 3.359793 2.193407 3.370164 4.123863 3.741240 21 H 4.225665 2.468929 4.339954 5.157369 4.538842 22 C 2.834849 3.360492 2.214728 3.734986 4.144045 23 H 3.383261 4.323460 2.503461 4.537044 5.168158 11 12 13 14 15 11 C 0.000000 12 H 1.106587 0.000000 13 H 1.096750 1.859626 0.000000 14 C 3.283246 4.368496 3.025856 0.000000 15 H 2.789743 3.806745 2.308422 1.102097 0.000000 16 H 4.340243 5.414230 3.964278 1.104078 1.764924 17 C 3.330234 4.411689 3.088363 1.538717 2.187022 18 H 2.938899 3.948005 2.477847 2.187152 2.323831 19 H 4.415269 5.489859 4.079386 2.186397 2.945232 20 C 4.503225 5.443004 4.801951 2.484064 3.432510 21 H 5.460761 6.359830 5.773664 3.310218 4.232992 22 C 4.511760 5.448926 4.817754 2.872693 3.853736 23 H 5.467908 6.361611 5.795371 3.876198 4.888392 16 17 18 19 20 16 H 0.000000 17 C 2.195601 0.000000 18 H 2.897777 1.097575 0.000000 19 H 2.328722 1.105446 1.776127 0.000000 20 C 2.816692 2.851665 3.861193 3.223665 0.000000 21 H 3.380720 3.848654 4.887870 4.073108 1.080210 22 C 3.339332 2.466725 3.427658 2.714711 1.342145 23 H 4.211588 3.293585 4.213667 3.280306 2.160584 21 22 23 21 H 0.000000 22 C 2.160855 0.000000 23 H 2.611074 1.077873 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810587 1.296393 -0.081847 2 6 0 0.407815 0.748355 -0.874502 3 6 0 0.420062 -0.809973 -0.823786 4 6 0 -0.786129 -1.306424 0.022169 5 1 0 0.442821 -1.291155 -1.817677 6 1 0 0.462753 1.156152 -1.895436 7 1 0 -0.815552 -2.413213 0.055331 8 1 0 -0.828379 2.402257 -0.128763 9 8 0 1.629373 1.164532 -0.227872 10 8 0 1.669703 -1.158191 -0.214116 11 6 0 2.328860 0.025545 0.276118 12 1 0 3.349869 0.026942 -0.150581 13 1 0 2.281929 0.040166 1.371766 14 6 0 -0.647079 -0.715365 1.448528 15 1 0 0.312024 -1.053988 1.872880 16 1 0 -1.436333 -1.123434 2.103925 17 6 0 -0.705962 0.821219 1.392908 18 1 0 0.183915 1.266250 1.856305 19 1 0 -1.588620 1.194773 1.943709 20 6 0 -2.022440 -0.710761 -0.620030 21 1 0 -2.799025 -1.369590 -0.980187 22 6 0 -2.040306 0.630221 -0.672953 23 1 0 -2.823417 1.238845 -1.094998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0077122 1.1885148 1.0807621 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.4833361168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004772 -0.003729 -0.001273 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112862635237 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374909 0.000945095 0.000411479 2 6 -0.002134973 0.003005894 -0.000116391 3 6 -0.004221272 -0.002356534 0.003860239 4 6 0.000216372 0.001137354 -0.000092009 5 1 0.001440750 -0.000123141 0.000409219 6 1 0.000476390 -0.002403696 0.000553933 7 1 0.000438387 -0.000272926 -0.000681290 8 1 -0.000570737 0.000145738 0.001407941 9 8 0.000640936 -0.005652148 0.002153303 10 8 0.003784886 0.001168718 -0.003952995 11 6 0.005024165 0.002773553 -0.002221661 12 1 -0.002600158 0.000612067 0.000932140 13 1 -0.000464261 0.001282861 -0.000962408 14 6 -0.000159919 0.003504498 0.001432844 15 1 0.000742306 0.001042180 -0.002262591 16 1 -0.000271198 -0.001061355 0.000459188 17 6 -0.003431618 -0.000802317 0.003834164 18 1 0.000387366 -0.001110081 -0.003111672 19 1 0.000202536 0.000256248 -0.001618555 20 6 -0.001094379 -0.000112695 0.001193629 21 1 0.000001641 -0.000147824 -0.000901474 22 6 0.002784871 -0.001933661 -0.000015093 23 1 -0.000817183 0.000102171 -0.000711938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652148 RMS 0.001950941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298582 RMS 0.000946150 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -3.53D-04 DEPred=-2.24D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-01 DXNew= 1.0870D+00 2.5714D+00 Trust test= 1.58D+00 RLast= 8.57D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00358 0.00825 0.00997 0.01506 Eigenvalues --- 0.02107 0.02447 0.02741 0.03315 0.03692 Eigenvalues --- 0.04246 0.04514 0.04697 0.05028 0.05109 Eigenvalues --- 0.05258 0.05417 0.05799 0.06693 0.07185 Eigenvalues --- 0.07656 0.07831 0.08036 0.08069 0.08437 Eigenvalues --- 0.08935 0.09248 0.09727 0.10105 0.10461 Eigenvalues --- 0.11742 0.12006 0.12305 0.16013 0.16071 Eigenvalues --- 0.16234 0.19346 0.20813 0.21533 0.23001 Eigenvalues --- 0.24929 0.26422 0.26916 0.28333 0.29403 Eigenvalues --- 0.30268 0.30919 0.31300 0.31373 0.31554 Eigenvalues --- 0.31664 0.34514 0.35795 0.36716 0.36892 Eigenvalues --- 0.37179 0.37228 0.37234 0.37348 0.39691 Eigenvalues --- 0.46176 0.64718 0.78250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.76602234D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07687 -1.41400 1.35929 0.19906 -0.22123 Iteration 1 RMS(Cart)= 0.01518242 RMS(Int)= 0.00116797 Iteration 2 RMS(Cart)= 0.00028796 RMS(Int)= 0.00114777 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00114777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93556 0.00140 0.00011 0.00022 0.00044 2.93600 R2 2.09193 -0.00013 0.00053 -0.00102 -0.00050 2.09143 R3 2.93464 0.00146 -0.00094 0.00035 -0.00050 2.93414 R4 2.86927 -0.00177 0.00413 -0.00772 -0.00387 2.86540 R5 2.94646 0.00075 -0.00144 0.00599 0.00452 2.95099 R6 2.08009 0.00227 0.00221 -0.00277 -0.00056 2.07953 R7 2.72772 0.00163 0.00372 -0.00104 0.00239 2.73011 R8 2.93790 0.00124 0.00017 -0.00166 -0.00135 2.93655 R9 2.08716 0.00125 0.00126 -0.00155 -0.00029 2.08688 R10 2.70868 0.00530 0.00472 0.00028 0.00508 2.71376 R11 2.09321 -0.00021 -0.00064 0.00083 0.00018 2.09339 R12 2.92949 0.00105 -0.00021 0.00002 -0.00011 2.92938 R13 2.86323 0.00076 -0.00199 0.00347 0.00126 2.86449 R14 2.69945 0.00515 0.00152 0.00139 0.00311 2.70256 R15 2.72281 -0.00072 0.00343 -0.00386 0.00001 2.72282 R16 2.09115 -0.00278 -0.00183 0.00075 -0.00107 2.09007 R17 2.07256 0.00151 0.00087 -0.00143 -0.00056 2.07199 R18 2.08266 0.00242 0.00170 -0.00348 -0.00177 2.08089 R19 2.08640 -0.00058 -0.00114 0.00216 0.00102 2.08742 R20 2.90775 0.00277 0.00164 -0.00144 0.00043 2.90819 R21 2.07412 0.00331 0.00242 -0.00195 0.00047 2.07458 R22 2.08899 -0.00024 -0.00071 -0.00003 -0.00074 2.08825 R23 2.04130 -0.00083 -0.00092 0.00092 0.00000 2.04130 R24 2.53629 -0.00019 -0.00034 -0.00034 -0.00128 2.53500 R25 2.03688 0.00001 0.00009 -0.00008 0.00002 2.03690 A1 1.92134 0.00011 0.00028 0.00121 0.00140 1.92274 A2 1.90052 0.00111 -0.00010 0.00258 0.00222 1.90274 A3 1.85646 -0.00066 -0.00105 -0.00177 -0.00246 1.85401 A4 1.92516 -0.00013 0.00059 -0.00065 0.00017 1.92533 A5 1.99191 -0.00049 0.00013 -0.00289 -0.00302 1.98889 A6 1.86505 0.00012 0.00008 0.00174 0.00183 1.86687 A7 1.92001 -0.00015 -0.00022 -0.00212 -0.00243 1.91757 A8 1.96244 -0.00041 -0.00132 -0.00011 -0.00108 1.96136 A9 1.91077 0.00127 0.00005 0.01148 0.01017 1.92094 A10 1.98236 0.00043 -0.00051 0.00201 0.00109 1.98345 A11 1.84102 -0.00029 0.00031 -0.00422 -0.00191 1.83911 A12 1.84050 -0.00081 0.00190 -0.00683 -0.00539 1.83511 A13 1.90790 -0.00010 0.00111 -0.00024 0.00074 1.90864 A14 1.98921 0.00006 0.00081 -0.00188 -0.00150 1.98771 A15 1.83743 0.00045 -0.00164 -0.00530 -0.00475 1.83267 A16 1.94606 0.00011 0.00122 -0.00210 -0.00049 1.94557 A17 1.94699 0.00024 -0.00342 0.01310 0.00829 1.95528 A18 1.83273 -0.00074 0.00148 -0.00313 -0.00221 1.83052 A19 1.93475 -0.00021 -0.00071 -0.00003 -0.00083 1.93392 A20 1.88527 0.00143 0.00137 0.00546 0.00656 1.89183 A21 1.85135 -0.00105 -0.00022 -0.00100 -0.00083 1.85052 A22 1.93457 -0.00048 -0.00133 0.00212 0.00101 1.93558 A23 1.96474 0.00053 0.00204 -0.00241 -0.00066 1.96408 A24 1.88944 -0.00019 -0.00111 -0.00402 -0.00510 1.88434 A25 1.92044 0.00035 -0.00576 -0.00054 0.00110 1.92153 A26 1.92194 -0.00018 -0.00497 -0.00048 0.00275 1.92469 A27 1.88704 -0.00040 -0.00427 -0.01127 -0.00897 1.87808 A28 1.89099 -0.00047 0.00147 -0.00308 -0.00321 1.88778 A29 1.89745 0.00082 -0.00251 0.00916 0.00529 1.90274 A30 1.86705 0.00008 0.00497 -0.00288 0.00045 1.86750 A31 1.90845 -0.00021 0.00003 0.00516 0.00384 1.91229 A32 2.00940 0.00012 -0.00009 0.00163 0.00160 2.01100 A33 1.89145 0.00052 -0.00009 0.00466 0.00462 1.89607 A34 1.91893 0.00037 0.00027 -0.00354 -0.00320 1.91573 A35 1.92203 -0.00064 0.00087 -0.00194 -0.00128 1.92075 A36 1.85457 -0.00006 0.00229 -0.00472 -0.00244 1.85213 A37 1.93269 0.00011 -0.00155 0.00489 0.00353 1.93622 A38 1.94249 -0.00025 -0.00173 0.00069 -0.00113 1.94136 A39 1.92033 -0.00033 -0.00082 0.00244 0.00146 1.92179 A40 1.90869 0.00025 -0.00056 -0.00030 -0.00079 1.90790 A41 1.89229 0.00066 0.00318 -0.00282 0.00041 1.89269 A42 1.93758 0.00002 -0.00083 0.00169 0.00106 1.93864 A43 1.92837 -0.00004 -0.00009 0.00038 0.00020 1.92856 A44 1.87547 -0.00054 -0.00081 -0.00160 -0.00244 1.87303 A45 2.08077 -0.00030 -0.00057 0.00062 0.00002 2.08078 A46 2.00465 0.00012 -0.00065 0.00053 -0.00004 2.00461 A47 2.19773 0.00019 0.00119 -0.00119 -0.00004 2.19769 A48 1.99570 0.00048 0.00085 -0.00023 0.00070 1.99640 A49 2.08647 -0.00073 -0.00056 -0.00022 -0.00072 2.08574 A50 2.20096 0.00025 -0.00042 0.00032 -0.00005 2.20091 D1 -3.12800 0.00059 0.00287 -0.00840 -0.00513 -3.13312 D2 -0.89988 0.00073 0.00099 -0.00751 -0.00646 -0.90634 D3 1.13975 0.00029 0.00259 -0.00868 -0.00727 1.13248 D4 1.04265 -0.00002 0.00204 -0.00998 -0.00762 1.03503 D5 -3.01242 0.00011 0.00016 -0.00909 -0.00895 -3.02137 D6 -0.97279 -0.00032 0.00175 -0.01026 -0.00976 -0.98255 D7 -0.96158 -0.00036 0.00252 -0.01234 -0.00955 -0.97113 D8 1.26654 -0.00023 0.00065 -0.01145 -0.01088 1.25565 D9 -2.97702 -0.00066 0.00224 -0.01262 -0.01169 -2.98871 D10 -1.00738 0.00039 -0.00236 -0.00925 -0.01197 -1.01934 D11 1.12515 0.00036 -0.00426 -0.00576 -0.01023 1.11492 D12 -3.11806 0.00023 -0.00374 -0.00943 -0.01335 -3.13141 D13 -3.11757 -0.00038 -0.00300 -0.01198 -0.01522 -3.13279 D14 -0.98505 -0.00040 -0.00490 -0.00850 -0.01348 -0.99853 D15 1.05493 -0.00053 -0.00438 -0.01216 -0.01660 1.03833 D16 0.99128 0.00023 -0.00359 -0.00916 -0.01280 0.97848 D17 3.12380 0.00020 -0.00549 -0.00567 -0.01106 3.11275 D18 -1.11940 0.00007 -0.00497 -0.00934 -0.01418 -1.13359 D19 1.01803 0.00086 0.00060 0.00056 0.00094 1.01896 D20 -2.11239 0.00022 -0.00605 0.01216 0.00601 -2.10639 D21 3.14005 0.00024 0.00026 -0.00096 -0.00089 3.13915 D22 0.00963 -0.00040 -0.00638 0.01064 0.00418 0.01380 D23 -1.01017 -0.00015 0.00118 -0.00238 -0.00129 -1.01146 D24 2.14260 -0.00079 -0.00547 0.00922 0.00377 2.14637 D25 -0.01245 -0.00035 -0.00198 0.01295 0.01101 -0.00145 D26 2.17817 -0.00023 0.00119 0.00858 0.00982 2.18800 D27 -2.10602 -0.00083 0.00238 0.00061 0.00353 -2.10249 D28 -2.22949 -0.00001 0.00038 0.01327 0.01361 -2.21588 D29 -0.03886 0.00010 0.00354 0.00889 0.01242 -0.02644 D30 1.96013 -0.00049 0.00474 0.00092 0.00613 1.96626 D31 2.04662 0.00091 -0.00186 0.02305 0.02070 2.06732 D32 -2.04594 0.00103 0.00131 0.01867 0.01951 -2.02643 D33 -0.04694 0.00043 0.00250 0.01070 0.01322 -0.03373 D34 2.00312 -0.00022 0.03583 -0.07961 -0.04369 1.95943 D35 -0.06215 -0.00053 0.03589 -0.08060 -0.04492 -0.10708 D36 -2.16494 -0.00050 0.03538 -0.07755 -0.04267 -2.20761 D37 3.11850 -0.00001 0.00444 -0.01299 -0.00901 3.10948 D38 -1.04202 0.00019 0.00324 -0.00686 -0.00402 -1.04604 D39 0.98056 0.00013 0.00250 -0.00939 -0.00720 0.97336 D40 0.90318 -0.00010 0.00158 -0.00882 -0.00726 0.89592 D41 3.02585 0.00011 0.00038 -0.00269 -0.00226 3.02359 D42 -1.23475 0.00004 -0.00036 -0.00522 -0.00544 -1.24020 D43 -1.13982 0.00061 0.00118 -0.01198 -0.00953 -1.14935 D44 0.98285 0.00081 -0.00002 -0.00585 -0.00453 0.97832 D45 3.00543 0.00075 -0.00075 -0.00838 -0.00771 2.99772 D46 0.13900 0.00004 -0.03986 0.06281 0.02326 0.16226 D47 -1.92851 -0.00023 -0.03854 0.05939 0.02088 -1.90763 D48 2.24417 -0.00004 -0.03900 0.05668 0.01829 2.26245 D49 -1.02944 -0.00037 -0.00276 -0.01883 -0.02139 -1.05083 D50 -3.04958 -0.00080 -0.00561 -0.01390 -0.01932 -3.06890 D51 1.08705 -0.00030 -0.00419 -0.01108 -0.01491 1.07214 D52 1.09334 0.00000 -0.00358 -0.01403 -0.01752 1.07582 D53 -0.92680 -0.00043 -0.00643 -0.00910 -0.01546 -0.94225 D54 -3.07335 0.00007 -0.00500 -0.00629 -0.01104 -3.08440 D55 -3.02698 0.00022 -0.00264 -0.01841 -0.02115 -3.04813 D56 1.23607 -0.00021 -0.00549 -0.01348 -0.01909 1.21698 D57 -0.91049 0.00029 -0.00406 -0.01066 -0.01467 -0.92516 D58 2.11745 -0.00035 0.00195 -0.00027 0.00175 2.11920 D59 -1.03305 -0.00029 0.00101 -0.00444 -0.00322 -1.03627 D60 -0.00133 0.00029 0.00176 0.00186 0.00372 0.00239 D61 3.13136 0.00035 0.00082 -0.00230 -0.00126 3.13010 D62 -2.14598 0.00069 0.00289 0.00361 0.00648 -2.13951 D63 0.98671 0.00075 0.00195 -0.00055 0.00150 0.98821 D64 0.14923 0.00063 -0.06154 0.12107 0.05982 0.20905 D65 2.16689 0.00028 -0.05717 0.11018 0.05405 2.22093 D66 -1.92094 0.00065 -0.05797 0.11616 0.05738 -1.86356 D67 -0.18219 -0.00019 0.06354 -0.11441 -0.05124 -0.23343 D68 -2.21543 0.00052 0.06138 -0.10365 -0.04325 -2.25869 D69 1.88097 0.00044 0.05828 -0.10701 -0.04792 1.83306 D70 -0.05202 -0.00002 0.00326 0.01662 0.01988 -0.03214 D71 -2.16734 -0.00013 0.00502 0.01424 0.01920 -2.14813 D72 2.03686 0.00056 0.00661 0.01491 0.02144 2.05830 D73 2.03966 0.00028 0.00272 0.02429 0.02708 2.06674 D74 -0.07566 0.00018 0.00448 0.02192 0.02640 -0.04926 D75 -2.15464 0.00086 0.00608 0.02259 0.02864 -2.12600 D76 -2.18471 0.00012 0.00350 0.02199 0.02558 -2.15912 D77 1.98316 0.00001 0.00526 0.01961 0.02491 2.00806 D78 -0.09583 0.00070 0.00686 0.02028 0.02714 -0.06868 D79 0.00416 -0.00036 -0.00158 0.00664 0.00507 0.00923 D80 3.13372 0.00032 0.00560 -0.00585 -0.00039 3.13332 D81 3.13615 -0.00030 -0.00261 0.00217 -0.00029 3.13586 D82 -0.01747 0.00038 0.00457 -0.01033 -0.00576 -0.02323 Item Value Threshold Converged? Maximum Force 0.005299 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.081343 0.001800 NO RMS Displacement 0.015218 0.001200 NO Predicted change in Energy=-1.610584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867541 0.041448 0.341685 2 6 0 0.677346 -0.121929 0.319182 3 6 0 1.360593 1.251245 0.612683 4 6 0 0.267678 2.334422 0.829573 5 1 0 2.075563 1.224251 1.453888 6 1 0 1.022182 -0.935560 0.974975 7 1 0 0.726363 3.313082 1.072465 8 1 0 -1.356970 -0.931054 0.142771 9 8 0 1.117188 -0.493105 -1.005944 10 8 0 2.164540 1.521709 -0.546106 11 6 0 1.871640 0.572405 -1.589700 12 1 0 2.839091 0.161521 -1.933927 13 1 0 1.266345 1.055265 -2.366020 14 6 0 -0.589033 2.429744 -0.458824 15 1 0 0.066495 2.712587 -1.297175 16 1 0 -1.326593 3.245769 -0.357410 17 6 0 -1.281886 1.083128 -0.732575 18 1 0 -1.022164 0.700755 -1.728341 19 1 0 -2.380327 1.199670 -0.701191 20 6 0 -0.619781 1.816266 1.943866 21 1 0 -0.736658 2.405070 2.841920 22 6 0 -1.210841 0.638551 1.692535 23 1 0 -1.869204 0.103614 2.357538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553665 0.000000 3 C 2.549829 1.561594 0.000000 4 C 2.604705 2.542044 1.553956 0.000000 5 H 3.361232 2.248282 1.104327 2.211492 0.000000 6 H 2.219606 1.100441 2.242297 3.359048 2.450257 7 H 3.711894 3.516979 2.205634 1.107774 2.515758 8 H 1.106738 2.196417 3.516873 3.711403 4.259889 9 O 2.457845 1.444711 2.392061 3.476449 3.149376 10 O 3.488962 2.379499 1.436062 2.480138 2.023950 11 C 3.393416 2.356325 2.360610 3.395627 3.119281 12 H 4.351086 3.135281 3.139853 4.355525 3.631758 13 H 3.593461 2.990487 2.986630 3.584047 3.908336 14 C 2.534233 2.952972 2.517544 1.550164 3.494532 15 H 3.270056 3.319673 2.730891 2.169456 3.717505 16 H 3.311667 3.976800 3.484275 2.186591 4.352241 17 C 1.552679 2.529218 2.969962 2.531243 4.009114 18 H 2.177981 2.785228 3.385404 3.297800 4.471750 19 H 2.172002 3.483841 3.965275 3.262335 4.949740 20 C 2.403820 2.842312 2.452178 1.515822 2.802756 21 H 3.443111 3.840487 3.270975 2.250160 3.351052 22 C 1.516306 2.455540 2.855476 2.409709 3.346707 23 H 2.251856 3.269661 3.846188 3.446367 4.199238 6 7 8 9 10 6 H 0.000000 7 H 4.260044 0.000000 8 H 2.520506 4.818433 0.000000 9 O 2.031953 4.354261 2.762753 0.000000 10 O 3.107546 2.810186 4.346451 2.316867 0.000000 11 C 3.094042 3.988746 3.960526 1.430132 1.440853 12 H 3.600897 4.840904 4.807632 2.062677 2.056983 13 H 3.896825 4.148794 4.137787 2.066278 2.082405 14 C 3.997132 2.203497 3.499515 3.428349 2.900743 15 H 4.402838 2.532037 4.168431 3.386035 2.526675 16 H 4.977500 2.502739 4.206775 4.513518 3.898205 17 C 3.507072 3.501989 2.197452 2.883539 3.479220 18 H 3.763615 4.210239 2.505186 2.554210 3.496674 19 H 4.352678 4.154983 2.509884 3.897560 4.558901 20 C 3.347737 2.193604 3.366773 4.129363 3.746888 21 H 4.211747 2.468985 4.335888 5.161611 4.547087 22 C 2.824731 3.360112 2.210607 3.739272 4.145440 23 H 3.369195 4.323085 2.497622 4.537359 5.168485 11 12 13 14 15 11 C 0.000000 12 H 1.106020 0.000000 13 H 1.096452 1.859842 0.000000 14 C 3.283824 4.367242 2.994832 0.000000 15 H 2.815048 3.821084 2.308416 1.101158 0.000000 16 H 4.346735 5.417649 3.944129 1.104616 1.762991 17 C 3.307601 4.390337 3.026945 1.538947 2.189073 18 H 2.899965 3.904143 2.401996 2.188305 2.327778 19 H 4.388864 5.462574 4.011324 2.186448 2.937865 20 C 4.498939 5.453371 4.765680 2.479963 3.432013 21 H 5.459041 6.374026 5.740787 3.304136 4.227497 22 C 4.503235 5.457172 4.773046 2.867640 3.856368 23 H 5.458421 6.370877 5.748852 3.870608 4.889846 16 17 18 19 20 16 H 0.000000 17 C 2.195396 0.000000 18 H 2.906755 1.097823 0.000000 19 H 2.327029 1.105052 1.774418 0.000000 20 C 2.799809 2.852930 3.858936 3.236671 0.000000 21 H 3.360135 3.849912 4.886051 4.087576 1.080209 22 C 3.318623 2.466547 3.426640 2.722586 1.341466 23 H 4.187900 3.294417 4.215265 3.289135 2.159944 21 22 23 21 H 0.000000 22 C 2.160214 0.000000 23 H 2.610361 1.077882 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801672 1.299061 -0.059688 2 6 0 0.410765 0.758912 -0.867221 3 6 0 0.417456 -0.802314 -0.834012 4 6 0 -0.793410 -1.304942 0.000223 5 1 0 0.441924 -1.270770 -1.833757 6 1 0 0.458024 1.178934 -1.883253 7 1 0 -0.830650 -2.412026 0.012083 8 1 0 -0.816090 2.405360 -0.087296 9 8 0 1.646017 1.160749 -0.234867 10 8 0 1.671502 -1.155973 -0.230218 11 6 0 2.319985 0.017368 0.297793 12 1 0 3.355914 0.016281 -0.089673 13 1 0 2.229858 0.026367 1.390498 14 6 0 -0.664731 -0.740506 1.438228 15 1 0 0.277364 -1.105199 1.876412 16 1 0 -1.474315 -1.144514 2.071892 17 6 0 -0.697103 0.797766 1.406116 18 1 0 0.202481 1.221369 1.871437 19 1 0 -1.568742 1.178310 1.968763 20 6 0 -2.024040 -0.689090 -0.635380 21 1 0 -2.805031 -1.335914 -1.007567 22 6 0 -2.033825 0.652083 -0.661686 23 1 0 -2.811440 1.273566 -1.075089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048418 1.1866360 1.0808667 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.3790113128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007401 0.001209 0.002462 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113126295997 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147397 0.000382408 -0.000664517 2 6 -0.001217628 0.004052278 -0.001239064 3 6 -0.003903379 -0.003780400 0.001758349 4 6 0.000353748 0.001080333 -0.000112115 5 1 0.001559657 -0.000024824 0.000252776 6 1 0.000550718 -0.002436042 0.000625230 7 1 0.000380495 -0.000247173 -0.000789648 8 1 -0.000494952 -0.000112148 0.001066395 9 8 0.000035378 -0.005225688 0.002360708 10 8 0.003192629 0.002026760 -0.002808807 11 6 0.003874649 0.002315685 -0.000216711 12 1 -0.002493213 0.000593839 0.001040323 13 1 -0.000540122 0.001255422 -0.000836805 14 6 -0.000166125 0.003330107 0.001690359 15 1 0.001098794 0.000747785 -0.002324191 16 1 -0.000257705 -0.001107412 0.000346591 17 6 -0.003219582 -0.000880396 0.003364784 18 1 0.000418235 -0.001010237 -0.003026863 19 1 0.000030255 0.000351523 -0.001485691 20 6 -0.000878291 0.000974365 0.001383451 21 1 0.000130036 -0.000154816 -0.000852470 22 6 0.002383397 -0.002287979 0.001075372 23 1 -0.000984393 0.000156611 -0.000607455 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225688 RMS 0.001812118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004110641 RMS 0.000799117 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -2.64D-04 DEPred=-1.61D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.8282D+00 5.7721D-01 Trust test= 1.64D+00 RLast= 1.92D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00312 0.00822 0.00996 0.01486 Eigenvalues --- 0.02110 0.02449 0.02572 0.03189 0.03594 Eigenvalues --- 0.04219 0.04508 0.04741 0.05057 0.05089 Eigenvalues --- 0.05204 0.05315 0.05610 0.06688 0.07038 Eigenvalues --- 0.07638 0.07783 0.08046 0.08049 0.08375 Eigenvalues --- 0.08502 0.08987 0.09696 0.09845 0.10474 Eigenvalues --- 0.11462 0.11979 0.12215 0.15915 0.16027 Eigenvalues --- 0.16298 0.19299 0.21127 0.22831 0.24443 Eigenvalues --- 0.24997 0.26369 0.26598 0.28306 0.29204 Eigenvalues --- 0.29962 0.30855 0.31279 0.31357 0.31453 Eigenvalues --- 0.32037 0.35030 0.35559 0.36571 0.36840 Eigenvalues --- 0.37133 0.37233 0.37253 0.37361 0.38747 Eigenvalues --- 0.43111 0.48752 0.66320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.15569560D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89108 -0.06484 -5.92547 3.99981 1.09942 Iteration 1 RMS(Cart)= 0.02654614 RMS(Int)= 0.00592403 Iteration 2 RMS(Cart)= 0.00056265 RMS(Int)= 0.00590533 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00590533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00590533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93600 0.00093 0.00219 -0.00488 -0.00188 2.93412 R2 2.09143 0.00013 0.00067 -0.00063 0.00005 2.09148 R3 2.93414 0.00146 -0.00191 -0.00107 -0.00254 2.93160 R4 2.86540 -0.00046 0.00459 -0.00385 -0.00070 2.86470 R5 2.95099 0.00011 -0.00199 0.00537 0.00345 2.95444 R6 2.07953 0.00235 0.00706 -0.00039 0.00667 2.08620 R7 2.73011 -0.00004 0.01026 -0.00568 0.00318 2.73329 R8 2.93655 0.00093 -0.00006 -0.00497 -0.00438 2.93218 R9 2.08688 0.00120 0.00255 -0.00071 0.00183 2.08871 R10 2.71376 0.00308 0.02130 -0.00308 0.01853 2.73229 R11 2.09339 -0.00023 -0.00104 -0.00011 -0.00115 2.09224 R12 2.92938 0.00087 0.00159 -0.00190 -0.00004 2.92934 R13 2.86449 0.00077 0.00172 0.00116 0.00163 2.86612 R14 2.70256 0.00411 0.01087 0.00483 0.01680 2.71935 R15 2.72282 -0.00124 -0.00025 -0.00549 -0.00342 2.71940 R16 2.09007 -0.00273 -0.00927 -0.00113 -0.01039 2.07968 R17 2.07199 0.00144 0.00319 -0.00056 0.00263 2.07462 R18 2.08089 0.00262 0.00445 0.00024 0.00468 2.08557 R19 2.08742 -0.00061 -0.00232 0.00145 -0.00087 2.08655 R20 2.90819 0.00261 0.00727 0.00063 0.00892 2.91711 R21 2.07458 0.00320 0.01102 0.00013 0.01115 2.08573 R22 2.08825 -0.00004 -0.00408 0.00127 -0.00282 2.08543 R23 2.04130 -0.00081 -0.00287 0.00019 -0.00268 2.03862 R24 2.53500 0.00059 0.00030 0.00051 -0.00241 2.53260 R25 2.03690 0.00015 0.00072 0.00015 0.00087 2.03777 A1 1.92274 0.00021 0.00627 -0.00047 0.00525 1.92799 A2 1.90274 0.00063 0.00199 0.00184 0.00260 1.90534 A3 1.85401 -0.00058 -0.00703 -0.00279 -0.00787 1.84614 A4 1.92533 -0.00013 0.00368 0.00117 0.00592 1.93125 A5 1.98889 -0.00043 -0.01116 -0.00082 -0.01337 1.97553 A6 1.86687 0.00034 0.00626 0.00111 0.00743 1.87431 A7 1.91757 0.00012 -0.00505 0.00085 -0.00493 1.91265 A8 1.96136 -0.00026 -0.00587 -0.00070 -0.00488 1.95648 A9 1.92094 0.00052 0.01675 0.01051 0.02035 1.94129 A10 1.98345 0.00022 0.00519 0.00220 0.00568 1.98913 A11 1.83911 0.00004 -0.00573 -0.00516 -0.00067 1.83844 A12 1.83511 -0.00064 -0.00435 -0.00780 -0.01447 1.82064 A13 1.90864 0.00002 0.00667 -0.00147 0.00471 1.91334 A14 1.98771 0.00002 -0.00046 0.00383 0.00136 1.98907 A15 1.83267 0.00102 -0.01142 0.00068 0.00043 1.83310 A16 1.94557 0.00025 0.00566 0.00030 0.00767 1.95324 A17 1.95528 -0.00053 -0.00321 0.00046 -0.01022 1.94506 A18 1.83052 -0.00080 0.00088 -0.00379 -0.00547 1.82505 A19 1.93392 -0.00010 -0.00426 -0.00064 -0.00535 1.92857 A20 1.89183 0.00081 0.01533 0.00006 0.01404 1.90587 A21 1.85052 -0.00071 -0.00458 0.00060 -0.00197 1.84855 A22 1.93558 -0.00037 -0.00209 -0.00026 -0.00122 1.93435 A23 1.96408 0.00027 0.00665 0.00104 0.00617 1.97025 A24 1.88434 0.00012 -0.01073 -0.00081 -0.01136 1.87298 A25 1.92153 -0.00071 -0.02849 -0.00511 0.00440 1.92593 A26 1.92469 -0.00128 -0.02878 -0.00779 0.00581 1.93050 A27 1.87808 0.00083 -0.03036 -0.00541 -0.00197 1.87610 A28 1.88778 -0.00069 0.00162 -0.00523 -0.01150 1.87628 A29 1.90274 0.00048 0.00138 0.01058 0.00479 1.90753 A30 1.86750 -0.00028 0.01939 -0.00280 0.00749 1.87499 A31 1.91229 -0.00048 0.00109 -0.00122 -0.00638 1.90591 A32 2.01100 0.00019 0.00354 0.00315 0.00697 2.01798 A33 1.89607 0.00038 0.00938 0.00070 0.01039 1.90646 A34 1.91573 0.00031 -0.00442 -0.00102 -0.00512 1.91061 A35 1.92075 -0.00036 -0.00076 -0.00020 -0.00204 1.91871 A36 1.85213 0.00010 0.00478 -0.00046 0.00425 1.85638 A37 1.93622 -0.00005 -0.00134 0.00295 0.00254 1.93876 A38 1.94136 -0.00034 -0.00721 -0.00195 -0.00958 1.93178 A39 1.92179 -0.00047 0.00013 0.00034 -0.00031 1.92148 A40 1.90790 0.00023 -0.00411 0.00081 -0.00298 1.90492 A41 1.89269 0.00080 0.01450 0.00011 0.01492 1.90761 A42 1.93864 0.00001 -0.00466 0.00242 -0.00126 1.93739 A43 1.92856 -0.00004 0.00242 -0.00109 0.00098 1.92955 A44 1.87303 -0.00052 -0.00846 -0.00269 -0.01130 1.86174 A45 2.08078 -0.00031 -0.00088 -0.00048 -0.00155 2.07923 A46 2.00461 0.00002 -0.00371 0.00063 -0.00272 2.00189 A47 2.19769 0.00029 0.00428 0.00009 0.00420 2.20190 A48 1.99640 0.00014 0.00357 -0.00023 0.00383 2.00023 A49 2.08574 -0.00046 -0.00439 -0.00101 -0.00517 2.08057 A50 2.20091 0.00033 -0.00005 0.00129 0.00147 2.20238 D1 -3.13312 0.00051 0.00493 0.00062 0.00748 -3.12565 D2 -0.90634 0.00070 0.00325 0.00368 0.00736 -0.89898 D3 1.13248 0.00009 0.00507 0.00032 -0.00062 1.13186 D4 1.03503 0.00013 -0.00480 -0.00170 -0.00487 1.03016 D5 -3.02137 0.00033 -0.00648 0.00136 -0.00498 -3.02636 D6 -0.98255 -0.00029 -0.00466 -0.00200 -0.01296 -0.99551 D7 -0.97113 -0.00027 -0.00943 -0.00245 -0.01068 -0.98181 D8 1.25565 -0.00007 -0.01111 0.00062 -0.01080 1.24486 D9 -2.98871 -0.00069 -0.00930 -0.00274 -0.01878 -3.00749 D10 -1.01934 0.00040 -0.02979 0.00572 -0.02596 -1.04530 D11 1.11492 0.00027 -0.03800 0.00949 -0.02966 1.08526 D12 -3.13141 0.00023 -0.04228 0.00679 -0.03647 3.11530 D13 -3.13279 -0.00018 -0.04112 0.00440 -0.03792 3.11247 D14 -0.99853 -0.00031 -0.04934 0.00816 -0.04162 -1.04015 D15 1.03833 -0.00035 -0.05362 0.00546 -0.04843 0.98990 D16 0.97848 0.00021 -0.03380 0.00395 -0.03000 0.94848 D17 3.11275 0.00008 -0.04201 0.00771 -0.03370 3.07904 D18 -1.13359 0.00004 -0.04630 0.00501 -0.04051 -1.17410 D19 1.01896 0.00061 0.00387 0.00785 0.01086 1.02982 D20 -2.10639 -0.00005 -0.01250 0.00409 -0.00879 -2.11518 D21 3.13915 0.00020 0.00009 0.00481 0.00398 -3.14005 D22 0.01380 -0.00046 -0.01627 0.00105 -0.01567 -0.00187 D23 -1.01146 0.00001 0.00203 0.00656 0.00819 -1.00328 D24 2.14637 -0.00066 -0.01433 0.00280 -0.01147 2.13491 D25 -0.00145 -0.00030 0.01102 -0.00046 0.01082 0.00938 D26 2.18800 0.00006 0.02387 0.00162 0.02584 2.21384 D27 -2.10249 -0.00026 0.01772 -0.00063 0.02021 -2.08228 D28 -2.21588 -0.00023 0.01899 -0.00193 0.01698 -2.19890 D29 -0.02644 0.00013 0.03184 0.00015 0.03200 0.00556 D30 1.96626 -0.00020 0.02569 -0.00210 0.02637 1.99263 D31 2.06732 0.00040 0.02504 0.00947 0.03194 2.09925 D32 -2.02643 0.00076 0.03789 0.01155 0.04696 -1.97947 D33 -0.03373 0.00043 0.03174 0.00930 0.04132 0.00759 D34 1.95943 -0.00005 0.04703 -0.05947 -0.01077 1.94866 D35 -0.10708 -0.00048 0.04760 -0.06292 -0.01507 -0.12215 D36 -2.20761 -0.00045 0.04648 -0.05926 -0.01439 -2.22199 D37 3.10948 0.00009 -0.00041 0.00020 -0.00255 3.10693 D38 -1.04604 0.00009 0.00428 -0.00048 0.00175 -1.04428 D39 0.97336 0.00026 -0.00312 -0.00109 -0.00571 0.96765 D40 0.89592 -0.00014 -0.00957 -0.00389 -0.01365 0.88227 D41 3.02359 -0.00013 -0.00488 -0.00457 -0.00935 3.01424 D42 -1.24020 0.00004 -0.01228 -0.00517 -0.01681 -1.25701 D43 -1.14935 0.00105 -0.01195 0.00039 -0.00513 -1.15448 D44 0.97832 0.00105 -0.00726 -0.00029 -0.00083 0.97749 D45 2.99772 0.00122 -0.01466 -0.00089 -0.00829 2.98943 D46 0.16226 -0.00004 -0.10082 0.04743 -0.05258 0.10968 D47 -1.90763 -0.00040 -0.10090 0.04854 -0.05312 -1.96075 D48 2.26245 0.00009 -0.10628 0.05032 -0.05338 2.20907 D49 -1.05083 -0.00012 -0.04499 0.00112 -0.04283 -1.09366 D50 -3.06890 -0.00063 -0.05371 0.00183 -0.05093 -3.11984 D51 1.07214 -0.00017 -0.04119 0.00508 -0.03431 1.03783 D52 1.07582 0.00005 -0.04163 0.00021 -0.04100 1.03482 D53 -0.94225 -0.00046 -0.05035 0.00092 -0.04910 -0.99135 D54 -3.08440 0.00000 -0.03783 0.00417 -0.03247 -3.11687 D55 -3.04813 0.00023 -0.04194 0.00080 -0.04171 -3.08984 D56 1.21698 -0.00028 -0.05066 0.00152 -0.04981 1.16717 D57 -0.92516 0.00018 -0.03814 0.00477 -0.03318 -0.95834 D58 2.11920 -0.00019 0.02029 -0.01194 0.00872 2.12792 D59 -1.03627 -0.00002 -0.00232 0.00574 0.00436 -1.03191 D60 0.00239 0.00024 0.02467 -0.01217 0.01299 0.01538 D61 3.13010 0.00041 0.00206 0.00551 0.00863 3.13873 D62 -2.13951 0.00045 0.03058 -0.01196 0.01850 -2.12100 D63 0.98821 0.00062 0.00798 0.00572 0.01415 1.00235 D64 0.20905 0.00071 -0.11418 0.09406 -0.01681 0.19225 D65 2.22093 0.00045 -0.10642 0.08537 -0.01485 2.20608 D66 -1.86356 0.00054 -0.10015 0.09275 -0.01071 -1.87427 D67 -0.23343 -0.00021 0.13498 -0.08755 0.04592 -0.18751 D68 -2.25869 0.00033 0.13827 -0.07740 0.05649 -2.20219 D69 1.83306 0.00058 0.12096 -0.07868 0.04700 1.88006 D70 -0.03214 -0.00014 0.04613 -0.00635 0.03977 0.00763 D71 -2.14813 -0.00012 0.05406 -0.00921 0.04455 -2.10358 D72 2.05830 0.00053 0.06594 -0.00669 0.05879 2.11709 D73 2.06674 0.00007 0.05649 -0.00370 0.05309 2.11983 D74 -0.04926 0.00008 0.06441 -0.00655 0.05787 0.00862 D75 -2.12600 0.00074 0.07630 -0.00404 0.07211 -2.05389 D76 -2.15912 -0.00006 0.05708 -0.00363 0.05390 -2.10522 D77 2.00806 -0.00005 0.06501 -0.00648 0.05869 2.06675 D78 -0.06868 0.00061 0.07689 -0.00397 0.07293 0.00424 D79 0.00923 -0.00045 0.00429 -0.00994 -0.00561 0.00362 D80 3.13332 0.00026 0.02218 -0.00592 0.01558 -3.13429 D81 3.13586 -0.00027 -0.02019 0.00910 -0.01038 3.12548 D82 -0.02323 0.00044 -0.00230 0.01313 0.01081 -0.01242 Item Value Threshold Converged? Maximum Force 0.004111 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.124424 0.001800 NO RMS Displacement 0.026512 0.001200 NO Predicted change in Energy=-3.084365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871641 0.048113 0.337704 2 6 0 0.671411 -0.123106 0.316143 3 6 0 1.355497 1.252960 0.603811 4 6 0 0.269382 2.337680 0.830355 5 1 0 2.089575 1.225459 1.429678 6 1 0 1.008077 -0.938714 0.979614 7 1 0 0.738165 3.311495 1.070641 8 1 0 -1.371251 -0.921786 0.151671 9 8 0 1.136604 -0.514611 -0.996250 10 8 0 2.144550 1.533089 -0.574939 11 6 0 1.895600 0.550519 -1.596419 12 1 0 2.868842 0.134395 -1.897723 13 1 0 1.305210 1.007874 -2.401106 14 6 0 -0.612645 2.448902 -0.439526 15 1 0 0.011996 2.776186 -1.288480 16 1 0 -1.373281 3.235477 -0.291567 17 6 0 -1.283511 1.090389 -0.734989 18 1 0 -0.996095 0.715909 -1.732667 19 1 0 -2.382206 1.193787 -0.740108 20 6 0 -0.612732 1.815822 1.948333 21 1 0 -0.727849 2.404712 2.844853 22 6 0 -1.201816 0.639202 1.694044 23 1 0 -1.867853 0.105100 2.352796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552672 0.000000 3 C 2.546098 1.563421 0.000000 4 C 2.605140 2.545881 1.551640 0.000000 5 H 3.368583 2.251617 1.105298 2.215700 0.000000 6 H 2.217930 1.103972 2.250636 3.361950 2.460861 7 H 3.711918 3.517131 2.199227 1.107163 2.511327 8 H 1.106762 2.199411 3.516974 3.711658 4.268639 9 O 2.475710 1.446395 2.394247 3.496302 3.133868 10 O 3.483601 2.388964 1.445865 2.477594 2.028829 11 C 3.413336 2.368608 2.371950 3.424583 3.106515 12 H 4.358415 3.129890 3.130347 4.365097 3.587377 13 H 3.627796 3.010691 3.015315 3.644677 3.916310 14 C 2.536720 2.972383 2.528322 1.550141 3.506098 15 H 3.296614 3.378689 2.775964 2.178989 3.756258 16 H 3.287387 3.978713 3.489743 2.182450 4.358237 17 C 1.551337 2.529658 2.963643 2.533281 4.010204 18 H 2.178961 2.771668 3.358205 3.286435 4.447631 19 H 2.180838 3.489191 3.972411 3.287212 4.970493 20 C 2.405401 2.841216 2.449180 1.516686 2.814248 21 H 3.443840 3.839553 3.269424 2.248814 3.366190 22 C 1.515935 2.447183 2.846956 2.407324 3.353631 23 H 2.248618 3.263111 3.842723 3.445288 4.215280 6 7 8 9 10 6 H 0.000000 7 H 4.259744 0.000000 8 H 2.519321 4.818175 0.000000 9 O 2.024951 4.366908 2.787984 0.000000 10 O 3.133371 2.801532 4.349164 2.320891 0.000000 11 C 3.105070 4.009471 3.986956 1.439020 1.439042 12 H 3.590693 4.841998 4.826377 2.057792 2.056867 13 H 3.912386 4.204907 4.171775 2.078463 2.077313 14 C 4.014553 2.202126 3.505215 3.486004 2.908466 15 H 4.465077 2.525734 4.202666 3.489913 2.569478 16 H 4.970979 2.513881 4.180825 4.567195 3.918362 17 C 3.508347 3.504396 2.200616 2.915689 3.460231 18 H 3.756454 4.195624 2.524582 2.569999 3.445543 19 H 4.358787 4.183326 2.508576 3.919983 4.542458 20 C 3.339596 2.198250 3.361226 4.142665 3.748259 21 H 4.203695 2.473717 4.328139 5.172302 4.550316 22 C 2.807820 3.360552 2.200978 3.746622 4.140710 23 H 3.353527 4.326224 2.479125 4.541687 5.168187 11 12 13 14 15 11 C 0.000000 12 H 1.100519 0.000000 13 H 1.097842 1.860459 0.000000 14 C 3.351649 4.427644 3.098794 0.000000 15 H 2.931960 3.938503 2.457086 1.103636 0.000000 16 H 4.426875 5.494730 4.072675 1.104156 1.767420 17 C 3.337704 4.416776 3.079648 1.543670 2.196953 18 H 2.899624 3.911923 2.414138 2.196022 2.336299 19 H 4.409840 5.480501 4.048520 2.190208 2.921797 20 C 4.523051 5.453503 4.821712 2.470356 3.433590 21 H 5.481370 6.370443 5.796945 3.286695 4.215424 22 C 4.519845 5.452144 4.815740 2.859065 3.864645 23 H 5.473415 6.364279 5.786442 3.855647 4.891566 16 17 18 19 20 16 H 0.000000 17 C 2.192278 0.000000 18 H 2.926988 1.103722 0.000000 19 H 2.321124 1.103562 1.770549 0.000000 20 C 2.758805 2.859443 3.860898 3.278061 0.000000 21 H 3.308154 3.853761 4.886481 4.129792 1.078792 22 C 3.273025 2.471931 3.433737 2.761518 1.340193 23 H 4.127531 3.293428 4.221854 3.319014 2.159974 21 22 23 21 H 0.000000 22 C 2.160101 0.000000 23 H 2.613416 1.078343 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792151 1.304450 -0.014113 2 6 0 0.419263 0.787037 -0.836029 3 6 0 0.414363 -0.776321 -0.849173 4 6 0 -0.806817 -1.300426 -0.048160 5 1 0 0.463447 -1.216935 -1.861661 6 1 0 0.465496 1.243830 -1.840000 7 1 0 -0.844329 -2.406550 -0.078042 8 1 0 -0.812042 2.411022 -0.009006 9 8 0 1.671168 1.160428 -0.215247 10 8 0 1.660518 -1.160419 -0.224599 11 6 0 2.344973 -0.005164 0.292848 12 1 0 3.362110 -0.008972 -0.127344 13 1 0 2.284131 -0.010346 1.388990 14 6 0 -0.714550 -0.791279 1.413070 15 1 0 0.194098 -1.203283 1.884902 16 1 0 -1.569862 -1.180206 1.993016 17 6 0 -0.699300 0.752192 1.432620 18 1 0 0.221810 1.132748 1.906896 19 1 0 -1.544698 1.140544 2.026197 20 6 0 -2.025512 -0.651712 -0.676083 21 1 0 -2.808450 -1.278856 -1.072935 22 6 0 -2.019319 0.688322 -0.656378 23 1 0 -2.790902 1.334340 -1.043864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0012501 1.1781883 1.0734278 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7721840980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.015338 0.003125 0.004396 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113351998879 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233453 -0.000220760 -0.000986542 2 6 0.002446380 0.004077257 -0.002290445 3 6 -0.001094769 -0.004726413 -0.003853483 4 6 0.000277807 0.000816375 -0.000179750 5 1 0.000561084 0.000029781 -0.000109050 6 1 0.000230394 -0.000811355 0.000449271 7 1 0.000117640 0.000222590 -0.000376126 8 1 -0.000146642 -0.000214581 -0.000089835 9 8 -0.000180439 -0.000473906 0.000992494 10 8 0.000884018 0.001157287 0.001221678 11 6 -0.002036742 0.000181983 0.004211854 12 1 -0.000345642 0.000119719 -0.000117757 13 1 -0.000409027 0.000177580 -0.000022576 14 6 -0.000302350 0.000435525 0.000110360 15 1 0.000506305 -0.000359592 -0.000636340 16 1 -0.000059988 -0.000342866 -0.000061946 17 6 -0.000455755 -0.000118992 0.000402791 18 1 0.000323647 0.000027937 -0.000509626 19 1 -0.000063477 0.000172412 -0.000289128 20 6 0.000341132 0.001944357 0.001434789 21 1 0.000090191 -0.000036093 -0.000100429 22 6 -0.000494088 -0.002169112 0.000972202 23 1 -0.000423132 0.000110867 -0.000172406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004726413 RMS 0.001267802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040520 RMS 0.000658524 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -2.26D-04 DEPred=-3.08D-04 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 1.8282D+00 9.0463D-01 Trust test= 7.32D-01 RLast= 3.02D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00311 0.00816 0.01002 0.01477 Eigenvalues --- 0.02113 0.02444 0.02609 0.03176 0.03626 Eigenvalues --- 0.04183 0.04471 0.04747 0.05006 0.05092 Eigenvalues --- 0.05251 0.05334 0.05565 0.06706 0.07002 Eigenvalues --- 0.07675 0.07787 0.07978 0.08047 0.08336 Eigenvalues --- 0.08506 0.08971 0.09740 0.09891 0.10493 Eigenvalues --- 0.11453 0.11977 0.12219 0.15927 0.16017 Eigenvalues --- 0.16379 0.19283 0.21117 0.23009 0.24817 Eigenvalues --- 0.26038 0.26469 0.26770 0.28436 0.29259 Eigenvalues --- 0.29770 0.30861 0.31234 0.31328 0.31446 Eigenvalues --- 0.31989 0.35079 0.35898 0.36810 0.36890 Eigenvalues --- 0.37125 0.37231 0.37245 0.37405 0.38496 Eigenvalues --- 0.42640 0.52987 0.66588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.24906688D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.66275 0.01771 0.31954 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05197381 RMS(Int)= 0.04472826 Iteration 2 RMS(Cart)= 0.06164220 RMS(Int)= 0.00658250 Iteration 3 RMS(Cart)= 0.00490137 RMS(Int)= 0.00522717 Iteration 4 RMS(Cart)= 0.00002602 RMS(Int)= 0.00522714 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00522714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93412 0.00018 0.00049 -0.00140 -0.00146 2.93267 R2 2.09148 0.00027 0.00014 -0.00008 0.00007 2.09155 R3 2.93160 0.00033 0.00102 -0.00126 -0.00069 2.93091 R4 2.86470 0.00088 0.00147 0.00043 0.00301 2.86771 R5 2.95444 -0.00228 -0.00261 0.00755 0.00515 2.95959 R6 2.08620 0.00094 -0.00207 0.00252 0.00045 2.08665 R7 2.73329 -0.00304 -0.00184 -0.00517 -0.00702 2.72627 R8 2.93218 0.00057 0.00191 -0.00471 -0.00324 2.92894 R9 2.08871 0.00029 -0.00053 0.00164 0.00112 2.08983 R10 2.73229 -0.00271 -0.00787 0.00362 -0.00343 2.72886 R11 2.09224 0.00016 0.00033 0.00075 0.00108 2.09332 R12 2.92934 0.00041 0.00005 -0.00108 -0.00148 2.92787 R13 2.86612 0.00085 -0.00095 0.00755 0.00780 2.87392 R14 2.71935 -0.00151 -0.00666 0.00651 -0.00172 2.71763 R15 2.71940 -0.00159 0.00115 -0.00215 -0.00208 2.71732 R16 2.07968 -0.00032 0.00385 -0.00588 -0.00203 2.07765 R17 2.07462 0.00031 -0.00071 -0.00082 -0.00153 2.07309 R18 2.08557 0.00067 -0.00101 -0.00424 -0.00525 2.08032 R19 2.08655 -0.00021 -0.00003 0.00326 0.00323 2.08978 R20 2.91711 -0.00004 -0.00315 0.00174 -0.00272 2.91440 R21 2.08573 0.00054 -0.00391 0.00045 -0.00346 2.08227 R22 2.08543 0.00008 0.00119 -0.00007 0.00112 2.08654 R23 2.03862 -0.00011 0.00090 -0.00081 0.00010 2.03872 R24 2.53260 0.00184 0.00122 0.00182 0.00582 2.53842 R25 2.03777 0.00010 -0.00030 0.00017 -0.00013 2.03764 A1 1.92799 0.00031 -0.00222 0.00242 0.00058 1.92857 A2 1.90534 -0.00076 -0.00159 0.01240 0.01214 1.91748 A3 1.84614 0.00017 0.00344 -0.01131 -0.00965 1.83649 A4 1.93125 0.00000 -0.00205 -0.00088 -0.00408 1.92717 A5 1.97553 -0.00032 0.00547 -0.00439 0.00243 1.97795 A6 1.87431 0.00059 -0.00309 0.00204 -0.00110 1.87321 A7 1.91265 0.00058 0.00244 -0.00376 -0.00101 1.91163 A8 1.95648 0.00012 0.00199 -0.00601 -0.00595 1.95053 A9 1.94129 -0.00119 -0.01011 0.05045 0.04685 1.98814 A10 1.98913 -0.00028 -0.00226 0.00599 0.00636 1.99549 A11 1.83844 0.00058 0.00083 -0.01140 -0.02062 1.81782 A12 1.82064 0.00012 0.00660 -0.03394 -0.02502 1.79562 A13 1.91334 0.00026 -0.00182 0.00179 0.00024 1.91358 A14 1.98907 -0.00025 0.00002 0.00006 0.00253 1.99160 A15 1.83310 0.00129 0.00137 -0.01360 -0.02198 1.81112 A16 1.95324 0.00036 -0.00243 -0.00178 -0.00604 1.94720 A17 1.94506 -0.00143 0.00080 0.04329 0.05045 1.99551 A18 1.82505 -0.00028 0.00255 -0.02938 -0.02466 1.80040 A19 1.92857 0.00024 0.00207 -0.00402 -0.00165 1.92692 A20 1.90587 -0.00084 -0.00683 0.02219 0.01668 1.92255 A21 1.84855 0.00024 0.00093 -0.00496 -0.00580 1.84275 A22 1.93435 0.00008 0.00009 -0.00046 -0.00152 1.93283 A23 1.97025 -0.00026 -0.00187 0.00264 0.00208 1.97233 A24 1.87298 0.00052 0.00546 -0.01492 -0.00948 1.86350 A25 1.92593 -0.00182 -0.00183 -0.01971 -0.05663 1.86930 A26 1.93050 -0.00242 -0.00284 -0.01614 -0.05271 1.87779 A27 1.87610 0.00226 0.00353 -0.03853 -0.06496 1.81114 A28 1.87628 -0.00067 0.00490 -0.01865 -0.00613 1.87015 A29 1.90753 -0.00048 -0.00331 0.03203 0.03421 1.94175 A30 1.87499 -0.00061 -0.00267 -0.01292 -0.00769 1.86730 A31 1.90591 -0.00039 0.00093 0.02784 0.03408 1.93999 A32 2.01798 0.00008 -0.00286 0.00510 0.00192 2.01990 A33 1.90646 0.00002 -0.00498 0.01521 0.01000 1.91645 A34 1.91061 0.00013 0.00275 -0.00912 -0.00652 1.90409 A35 1.91871 0.00009 0.00110 -0.00202 -0.00034 1.91837 A36 1.85638 0.00020 -0.00066 -0.00840 -0.00893 1.84745 A37 1.93876 -0.00030 -0.00199 0.01111 0.00828 1.94704 A38 1.93178 -0.00014 0.00359 -0.00688 -0.00283 1.92895 A39 1.92148 -0.00006 -0.00036 0.00163 0.00200 1.92348 A40 1.90492 0.00004 0.00126 0.00187 0.00291 1.90783 A41 1.90761 0.00028 -0.00516 0.00237 -0.00305 1.90455 A42 1.93739 -0.00023 0.00008 0.00691 0.00612 1.94351 A43 1.92955 0.00000 -0.00040 -0.00210 -0.00203 1.92752 A44 1.86174 -0.00002 0.00459 -0.01099 -0.00628 1.85546 A45 2.07923 0.00014 0.00052 0.00113 0.00184 2.08108 A46 2.00189 -0.00043 0.00093 -0.00199 -0.00145 2.00044 A47 2.20190 0.00029 -0.00141 0.00069 -0.00054 2.20135 A48 2.00023 -0.00043 -0.00151 0.00015 -0.00181 1.99842 A49 2.08057 0.00014 0.00198 0.00041 0.00261 2.08318 A50 2.20238 0.00030 -0.00048 -0.00055 -0.00080 2.20158 D1 -3.12565 -0.00006 -0.00088 -0.01359 -0.01666 3.14088 D2 -0.89898 0.00012 -0.00042 -0.01321 -0.01360 -0.91258 D3 1.13186 -0.00042 0.00253 -0.02694 -0.01857 1.11330 D4 1.03016 0.00024 0.00407 -0.02219 -0.01997 1.01020 D5 -3.02636 0.00042 0.00454 -0.02181 -0.01690 -3.04326 D6 -0.99551 -0.00012 0.00749 -0.03554 -0.02187 -1.01738 D7 -0.98181 -0.00016 0.00665 -0.02461 -0.01940 -1.00121 D8 1.24486 0.00001 0.00712 -0.02423 -0.01634 1.22852 D9 -3.00749 -0.00053 0.01007 -0.03796 -0.02131 -3.02879 D10 -1.04530 0.00010 0.01258 -0.02070 -0.00644 -1.05174 D11 1.08526 -0.00020 0.01327 -0.00986 0.00439 1.08965 D12 3.11530 -0.00005 0.01657 -0.02066 -0.00322 3.11209 D13 3.11247 0.00022 0.01765 -0.03133 -0.01254 3.09993 D14 -1.04015 -0.00008 0.01834 -0.02049 -0.00172 -1.04187 D15 0.98990 0.00007 0.02164 -0.03128 -0.00932 0.98057 D16 0.94848 0.00022 0.01421 -0.02668 -0.01225 0.93622 D17 3.07904 -0.00008 0.01490 -0.01584 -0.00143 3.07761 D18 -1.17410 0.00007 0.01819 -0.02664 -0.00903 -1.18313 D19 1.02982 -0.00035 -0.00396 0.00686 0.00395 1.03377 D20 -2.11518 -0.00048 0.00105 0.01020 0.01171 -2.10347 D21 -3.14005 -0.00005 -0.00106 -0.00031 -0.00037 -3.14042 D22 -0.00187 -0.00017 0.00395 0.00303 0.00739 0.00552 D23 -1.00328 0.00016 -0.00235 -0.00279 -0.00475 -1.00802 D24 2.13491 0.00004 0.00266 0.00055 0.00301 2.13792 D25 0.00938 0.00001 -0.00717 0.02427 0.01715 0.02653 D26 2.21384 0.00051 -0.01185 0.02340 0.01120 2.22504 D27 -2.08228 0.00083 -0.00794 -0.02003 -0.02994 -2.11222 D28 -2.19890 -0.00041 -0.01008 0.03076 0.02106 -2.17784 D29 0.00556 0.00009 -0.01476 0.02989 0.01511 0.02067 D30 1.99263 0.00041 -0.01085 -0.01354 -0.02603 1.96659 D31 2.09925 -0.00076 -0.01738 0.07547 0.06019 2.15945 D32 -1.97947 -0.00027 -0.02207 0.07460 0.05424 -1.92523 D33 0.00759 0.00006 -0.01816 0.03117 0.01310 0.02069 D34 1.94866 0.00015 0.01759 -0.28760 -0.26799 1.68067 D35 -0.12215 -0.00026 0.01944 -0.30282 -0.27883 -0.40098 D36 -2.22199 -0.00026 0.01849 -0.28857 -0.26598 -2.48798 D37 3.10693 0.00011 0.00374 -0.01349 -0.00776 3.09917 D38 -1.04428 -0.00019 0.00069 -0.00200 0.00039 -1.04390 D39 0.96765 0.00014 0.00423 -0.01128 -0.00573 0.96193 D40 0.88227 -0.00003 0.00692 -0.01362 -0.00670 0.87556 D41 3.01424 -0.00033 0.00388 -0.00213 0.00144 3.01568 D42 -1.25701 -0.00001 0.00741 -0.01140 -0.00467 -1.26168 D43 -1.15448 0.00101 0.00477 -0.00367 -0.00452 -1.15900 D44 0.97749 0.00071 0.00173 0.00783 0.00362 0.98111 D45 2.98943 0.00103 0.00526 -0.00145 -0.00249 2.98694 D46 0.10968 0.00017 0.01030 0.25177 0.25788 0.36756 D47 -1.96075 -0.00017 0.01124 0.23520 0.24471 -1.71604 D48 2.20907 0.00034 0.01216 0.23202 0.24045 2.44952 D49 -1.09366 0.00034 0.02128 -0.06238 -0.04206 -1.13572 D50 -3.11984 0.00001 0.02335 -0.05577 -0.03327 3.13008 D51 1.03783 0.00004 0.01633 -0.04004 -0.02538 1.01246 D52 1.03482 0.00013 0.01942 -0.05293 -0.03391 1.00091 D53 -0.99135 -0.00020 0.02150 -0.04632 -0.02512 -1.01647 D54 -3.11687 -0.00017 0.01448 -0.03059 -0.01723 -3.13409 D55 -3.08984 0.00020 0.02082 -0.05986 -0.03853 -3.12837 D56 1.16717 -0.00012 0.02290 -0.05325 -0.02974 1.13743 D57 -0.95834 -0.00009 0.01588 -0.03752 -0.02185 -0.98019 D58 2.12792 0.00034 -0.00350 0.00175 -0.00220 2.12572 D59 -1.03191 0.00047 -0.00044 -0.00791 -0.00938 -1.04129 D60 0.01538 0.00004 -0.00557 0.00845 0.00247 0.01784 D61 3.13873 0.00017 -0.00251 -0.00121 -0.00471 3.13402 D62 -2.12100 -0.00026 -0.00831 0.01775 0.00964 -2.11136 D63 1.00235 -0.00013 -0.00525 0.00809 0.00246 1.00482 D64 0.19225 0.00065 -0.01345 0.46345 0.44409 0.63634 D65 2.20608 0.00074 -0.01226 0.41995 0.40219 2.60827 D66 -1.87427 0.00009 -0.01472 0.43461 0.42314 -1.45113 D67 -0.18751 -0.00055 0.00089 -0.44313 -0.43670 -0.62421 D68 -2.20219 -0.00060 -0.00523 -0.39588 -0.39601 -2.59820 D69 1.88006 -0.00005 -0.00054 -0.41156 -0.41561 1.46445 D70 0.00763 -0.00009 -0.01976 0.04490 0.02518 0.03281 D71 -2.10358 0.00005 -0.02116 0.03692 0.01609 -2.08750 D72 2.11709 0.00022 -0.02668 0.04756 0.02134 2.13844 D73 2.11983 -0.00019 -0.02656 0.06993 0.04308 2.16290 D74 0.00862 -0.00005 -0.02795 0.06195 0.03399 0.04260 D75 -2.05389 0.00012 -0.03347 0.07259 0.03924 -2.01465 D76 -2.10522 -0.00022 -0.02635 0.06212 0.03536 -2.06986 D77 2.06675 -0.00008 -0.02775 0.05414 0.02628 2.09303 D78 0.00424 0.00009 -0.03327 0.06478 0.03153 0.03577 D79 0.00362 -0.00011 0.00027 0.00772 0.00797 0.01159 D80 -3.13429 0.00002 -0.00513 0.00410 -0.00041 -3.13470 D81 3.12548 0.00002 0.00359 -0.00273 0.00024 3.12572 D82 -0.01242 0.00016 -0.00180 -0.00635 -0.00814 -0.02057 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.680661 0.001800 NO RMS Displacement 0.111353 0.001200 NO Predicted change in Energy=-4.719987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838772 0.039636 0.315614 2 6 0 0.701226 -0.145321 0.366510 3 6 0 1.385514 1.235856 0.643840 4 6 0 0.300775 2.329609 0.815056 5 1 0 2.091964 1.227265 1.494631 6 1 0 0.994247 -0.947052 1.066969 7 1 0 0.769492 3.304161 1.055120 8 1 0 -1.339082 -0.927944 0.119448 9 8 0 1.279401 -0.581226 -0.881300 10 8 0 2.248530 1.427307 -0.498016 11 6 0 1.754589 0.593886 -1.560613 12 1 0 2.623765 0.291462 -2.162154 13 1 0 0.945020 1.090586 -2.109582 14 6 0 -0.558052 2.435511 -0.470136 15 1 0 0.065051 2.785906 -1.307304 16 1 0 -1.332628 3.211293 -0.324759 17 6 0 -1.209555 1.072509 -0.780380 18 1 0 -0.891590 0.690351 -1.763748 19 1 0 -2.308237 1.171966 -0.826831 20 6 0 -0.618216 1.824648 1.916578 21 1 0 -0.758384 2.424614 2.802182 22 6 0 -1.211489 0.648249 1.654852 23 1 0 -1.899542 0.125582 2.299890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551900 0.000000 3 C 2.546786 1.566146 0.000000 4 C 2.606144 2.546927 1.549926 0.000000 5 H 3.374871 2.256281 1.105889 2.210281 0.000000 6 H 2.213153 1.104208 2.257701 3.358701 2.472960 7 H 3.713557 3.518206 2.196934 1.107735 2.501119 8 H 1.106798 2.199181 3.518585 3.712769 4.278800 9 O 2.510922 1.442681 2.374678 3.508318 3.094502 10 O 3.481244 2.369539 1.444052 2.516359 2.008773 11 C 3.248529 2.317284 2.325501 3.281786 3.138393 12 H 4.265197 3.206412 3.209166 4.291167 3.811905 13 H 3.188727 2.778117 2.792216 3.240947 3.784774 14 C 2.537011 2.991062 2.541173 1.549360 3.513225 15 H 3.315532 3.434889 2.820149 2.183617 3.793227 16 H 3.273129 3.985132 3.496975 2.178199 4.355959 17 C 1.550970 2.539597 2.964703 2.531168 4.012437 18 H 2.179441 2.788083 3.358460 3.280112 4.450494 19 H 2.178687 3.495165 3.976273 3.292852 4.975340 20 C 2.407903 2.832740 2.445705 1.520816 2.807130 21 H 3.446390 3.829822 3.266174 2.253778 3.356758 22 C 1.517526 2.438864 2.848131 2.412296 3.357638 23 H 2.251660 3.251975 3.842760 3.450197 4.218325 6 7 8 9 10 6 H 0.000000 7 H 4.257166 0.000000 8 H 2.518449 4.819987 0.000000 9 O 2.002721 4.371037 2.824564 0.000000 10 O 3.108051 2.849977 4.335831 2.262813 0.000000 11 C 3.139554 3.893336 3.835280 1.438109 1.437944 12 H 3.823151 4.781792 4.732527 2.051703 2.049464 13 H 3.774238 3.866014 3.776262 2.101296 2.099921 14 C 4.026668 2.200757 3.502920 3.556120 2.982307 15 H 4.520570 2.519101 4.218992 3.604678 2.695982 16 H 4.964180 2.516267 4.163009 4.638495 4.004663 17 C 3.513982 3.502279 2.197334 2.989971 3.487688 18 H 3.774974 4.187746 2.523005 2.666238 3.464900 19 H 4.356962 4.190514 2.498865 3.993469 4.575746 20 C 3.317257 2.203815 3.365425 4.149374 3.769135 21 H 4.177417 2.481982 4.332888 5.172590 4.574655 22 C 2.784935 3.367170 2.204116 3.761410 4.148916 23 H 3.323350 4.333192 2.485631 4.552497 5.170036 11 12 13 14 15 11 C 0.000000 12 H 1.099445 0.000000 13 H 1.097032 1.859986 0.000000 14 C 3.151036 4.193308 2.599198 0.000000 15 H 2.779146 3.674240 2.071740 1.100856 0.000000 16 H 4.231910 5.249236 3.587572 1.105866 1.760641 17 C 3.102256 4.148937 2.531659 1.542233 2.199545 18 H 2.655716 3.560275 1.911262 2.197786 2.348373 19 H 4.168833 5.184884 3.497964 2.187904 2.910009 20 C 4.385868 5.431128 4.380927 2.464382 3.432825 21 H 5.357293 6.374473 5.367182 3.278463 4.206715 22 C 4.374904 5.422730 4.360866 2.852518 3.869560 23 H 5.336241 6.355915 5.335373 3.848170 4.893751 16 17 18 19 20 16 H 0.000000 17 C 2.190236 0.000000 18 H 2.936044 1.101889 0.000000 19 H 2.315759 1.104152 1.765406 0.000000 20 C 2.730707 2.861639 3.860850 3.287622 0.000000 21 H 3.275115 3.855709 4.886014 4.140158 1.078843 22 C 3.240791 2.471912 3.433792 2.763310 1.343275 23 H 4.090450 3.295575 4.224699 3.322399 2.162302 21 22 23 21 H 0.000000 22 C 2.162671 0.000000 23 H 2.615356 1.078273 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758356 1.306815 0.016615 2 6 0 0.430818 0.798088 -0.840972 3 6 0 0.419383 -0.767637 -0.875406 4 6 0 -0.797025 -1.297459 -0.074212 5 1 0 0.453725 -1.197358 -1.893813 6 1 0 0.450871 1.274941 -1.836706 7 1 0 -0.842149 -2.403029 -0.126706 8 1 0 -0.765135 2.413014 0.052396 9 8 0 1.726278 1.129576 -0.299468 10 8 0 1.701785 -1.133001 -0.321116 11 6 0 2.178256 -0.014081 0.446135 12 1 0 3.275963 -0.027310 0.385788 13 1 0 1.756827 -0.020381 1.458972 14 6 0 -0.715280 -0.820864 1.397757 15 1 0 0.161824 -1.271172 1.887446 16 1 0 -1.596202 -1.198137 1.949646 17 6 0 -0.664232 0.719670 1.449064 18 1 0 0.262328 1.074694 1.928235 19 1 0 -1.497977 1.113059 2.056738 20 6 0 -2.014754 -0.623120 -0.686815 21 1 0 -2.806061 -1.233248 -1.093607 22 6 0 -1.997810 0.718940 -0.632262 23 1 0 -2.764519 1.380213 -1.003137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9864884 1.1943317 1.1005758 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.0511420300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.009392 0.004814 0.003333 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.111076769198 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067051 -0.000053476 -0.000415360 2 6 0.001429938 -0.000987906 0.003229010 3 6 0.001457739 -0.003586417 0.002540004 4 6 -0.000503911 0.000530812 0.000945463 5 1 0.000128455 -0.000270464 0.000627334 6 1 0.000159443 -0.000445233 0.001607057 7 1 -0.000234364 -0.000041522 -0.000129988 8 1 -0.000163081 -0.000274511 0.000276616 9 8 -0.007353529 -0.000247595 -0.003930781 10 8 -0.003098226 0.008193207 -0.001177141 11 6 0.010589768 -0.004168080 -0.002422491 12 1 -0.000346892 0.000005503 0.000298826 13 1 0.000077291 -0.000116529 -0.001181792 14 6 -0.001379820 0.001855103 0.001659744 15 1 0.001278354 -0.000091426 -0.001382476 16 1 -0.000082559 -0.000477776 -0.000150071 17 6 -0.002984009 -0.000535168 0.001938648 18 1 0.000377185 -0.000140164 -0.001761167 19 1 -0.000255560 0.000268759 -0.000190366 20 6 -0.000778272 -0.000281883 -0.000757055 21 1 0.000422577 -0.000278809 -0.000334279 22 6 0.001524326 0.000944392 0.001112493 23 1 -0.000331904 0.000199184 -0.000402228 ------------------------------------------------------------------- Cartesian Forces: Max 0.010589768 RMS 0.002282373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004345041 RMS 0.001067213 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 19 18 DE= 2.28D-03 DEPred=-4.72D-05 R=-4.82D+01 Trust test=-4.82D+01 RLast= 1.23D+00 DXMaxT set to 5.44D-01 ITU= -1 1 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66943. Iteration 1 RMS(Cart)= 0.05684160 RMS(Int)= 0.01475562 Iteration 2 RMS(Cart)= 0.02075901 RMS(Int)= 0.00128642 Iteration 3 RMS(Cart)= 0.00058725 RMS(Int)= 0.00117380 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00117380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93267 0.00174 0.00098 0.00000 0.00111 2.93378 R2 2.09155 0.00026 -0.00005 0.00000 -0.00005 2.09150 R3 2.93091 0.00070 0.00046 0.00000 0.00055 2.93146 R4 2.86771 0.00010 -0.00201 0.00000 -0.00227 2.86544 R5 2.95959 0.00141 -0.00345 0.00000 -0.00340 2.95619 R6 2.08665 0.00139 -0.00030 0.00000 -0.00030 2.08635 R7 2.72627 0.00404 0.00470 0.00000 0.00470 2.73097 R8 2.92894 0.00199 0.00217 0.00000 0.00228 2.93122 R9 2.08983 0.00057 -0.00075 0.00000 -0.00075 2.08908 R10 2.72886 0.00347 0.00229 0.00000 0.00212 2.73099 R11 2.09332 -0.00016 -0.00072 0.00000 -0.00072 2.09259 R12 2.92787 0.00057 0.00099 0.00000 0.00108 2.92895 R13 2.87392 -0.00088 -0.00522 0.00000 -0.00550 2.86843 R14 2.71763 0.00309 0.00115 0.00000 0.00146 2.71909 R15 2.71732 0.00301 0.00139 0.00000 0.00159 2.71891 R16 2.07765 -0.00044 0.00136 0.00000 0.00136 2.07901 R17 2.07309 0.00048 0.00102 0.00000 0.00102 2.07411 R18 2.08032 0.00175 0.00352 0.00000 0.00352 2.08383 R19 2.08978 -0.00030 -0.00216 0.00000 -0.00216 2.08762 R20 2.91440 0.00110 0.00182 0.00000 0.00208 2.91648 R21 2.08227 0.00173 0.00232 0.00000 0.00232 2.08459 R22 2.08654 0.00029 -0.00075 0.00000 -0.00075 2.08580 R23 2.03872 -0.00048 -0.00006 0.00000 -0.00006 2.03865 R24 2.53842 -0.00142 -0.00390 0.00000 -0.00453 2.53389 R25 2.03764 -0.00013 0.00009 0.00000 0.00009 2.03773 A1 1.92857 -0.00035 -0.00039 0.00000 -0.00048 1.92809 A2 1.91748 0.00162 -0.00813 0.00000 -0.00839 1.90908 A3 1.83649 -0.00058 0.00646 0.00000 0.00685 1.84335 A4 1.92717 -0.00030 0.00273 0.00000 0.00297 1.93014 A5 1.97795 0.00027 -0.00162 0.00000 -0.00192 1.97603 A6 1.87321 -0.00061 0.00073 0.00000 0.00074 1.87396 A7 1.91163 -0.00030 0.00068 0.00000 0.00060 1.91223 A8 1.95053 -0.00068 0.00399 0.00000 0.00436 1.95489 A9 1.98814 0.00090 -0.03136 0.00000 -0.03286 1.95528 A10 1.99549 0.00046 -0.00425 0.00000 -0.00476 1.99073 A11 1.81782 -0.00050 0.01381 0.00000 0.01608 1.83390 A12 1.79562 0.00023 0.01675 0.00000 0.01624 1.81186 A13 1.91358 -0.00066 -0.00016 0.00000 -0.00022 1.91336 A14 1.99160 0.00068 -0.00169 0.00000 -0.00217 1.98942 A15 1.81112 0.00061 0.01471 0.00000 0.01691 1.82804 A16 1.94720 -0.00045 0.00405 0.00000 0.00441 1.95161 A17 1.99551 0.00041 -0.03377 0.00000 -0.03523 1.96027 A18 1.80040 -0.00046 0.01651 0.00000 0.01604 1.81643 A19 1.92692 -0.00044 0.00111 0.00000 0.00103 1.92795 A20 1.92255 0.00146 -0.01117 0.00000 -0.01143 1.91112 A21 1.84275 -0.00031 0.00388 0.00000 0.00427 1.84702 A22 1.93283 -0.00019 0.00102 0.00000 0.00126 1.93409 A23 1.97233 0.00010 -0.00139 0.00000 -0.00168 1.97065 A24 1.86350 -0.00057 0.00635 0.00000 0.00636 1.86986 A25 1.86930 0.00215 0.03791 0.00000 0.04600 1.91530 A26 1.87779 0.00167 0.03529 0.00000 0.04302 1.92081 A27 1.81114 -0.00077 0.04349 0.00000 0.05018 1.86132 A28 1.87015 0.00190 0.00410 0.00000 0.00268 1.87283 A29 1.94175 -0.00152 -0.02290 0.00000 -0.02442 1.91733 A30 1.86730 0.00195 0.00515 0.00000 0.00368 1.87098 A31 1.93999 -0.00095 -0.02282 0.00000 -0.02430 1.91569 A32 2.01990 -0.00046 -0.00128 0.00000 -0.00116 2.01874 A33 1.91645 0.00011 -0.00669 0.00000 -0.00665 1.90980 A34 1.90409 0.00013 0.00437 0.00000 0.00439 1.90848 A35 1.91837 -0.00004 0.00022 0.00000 0.00014 1.91852 A36 1.84745 0.00023 0.00598 0.00000 0.00596 1.85341 A37 1.94704 -0.00016 -0.00554 0.00000 -0.00537 1.94168 A38 1.92895 -0.00025 0.00190 0.00000 0.00179 1.93074 A39 1.92348 -0.00050 -0.00134 0.00000 -0.00145 1.92203 A40 1.90783 0.00032 -0.00195 0.00000 -0.00192 1.90591 A41 1.90455 0.00048 0.00204 0.00000 0.00209 1.90664 A42 1.94351 -0.00022 -0.00410 0.00000 -0.00391 1.93959 A43 1.92752 0.00010 0.00136 0.00000 0.00125 1.92876 A44 1.85546 -0.00015 0.00421 0.00000 0.00419 1.85964 A45 2.08108 -0.00042 -0.00123 0.00000 -0.00128 2.07980 A46 2.00044 0.00045 0.00097 0.00000 0.00107 2.00151 A47 2.20135 -0.00002 0.00036 0.00000 0.00032 2.20167 A48 1.99842 0.00023 0.00121 0.00000 0.00132 1.99974 A49 2.08318 -0.00027 -0.00175 0.00000 -0.00180 2.08138 A50 2.20158 0.00004 0.00054 0.00000 0.00048 2.20206 D1 3.14088 0.00023 0.01115 0.00000 0.01163 -3.13068 D2 -0.91258 0.00009 0.00910 0.00000 0.00913 -0.90345 D3 1.11330 0.00051 0.01243 0.00000 0.01111 1.12441 D4 1.01020 -0.00025 0.01337 0.00000 0.01379 1.02398 D5 -3.04326 -0.00039 0.01131 0.00000 0.01129 -3.03197 D6 -1.01738 0.00003 0.01464 0.00000 0.01327 -1.00411 D7 -1.00121 0.00001 0.01299 0.00000 0.01330 -0.98792 D8 1.22852 -0.00014 0.01094 0.00000 0.01080 1.23932 D9 -3.02879 0.00029 0.01426 0.00000 0.01278 -3.01601 D10 -1.05174 0.00046 0.00431 0.00000 0.00392 -1.04782 D11 1.08965 0.00007 -0.00294 0.00000 -0.00316 1.08649 D12 3.11209 0.00034 0.00215 0.00000 0.00195 3.11404 D13 3.09993 0.00001 0.00840 0.00000 0.00814 3.10807 D14 -1.04187 -0.00038 0.00115 0.00000 0.00106 -1.04081 D15 0.98057 -0.00011 0.00624 0.00000 0.00617 0.98674 D16 0.93622 0.00026 0.00820 0.00000 0.00816 0.94438 D17 3.07761 -0.00012 0.00096 0.00000 0.00108 3.07869 D18 -1.18313 0.00015 0.00605 0.00000 0.00619 -1.17695 D19 1.03377 0.00079 -0.00264 0.00000 -0.00285 1.03092 D20 -2.10347 0.00047 -0.00784 0.00000 -0.00792 -2.11139 D21 -3.14042 0.00014 0.00025 0.00000 0.00002 -3.14040 D22 0.00552 -0.00019 -0.00495 0.00000 -0.00505 0.00048 D23 -1.00802 -0.00050 0.00318 0.00000 0.00307 -1.00495 D24 2.13792 -0.00082 -0.00202 0.00000 -0.00199 2.13593 D25 0.02653 -0.00008 -0.01148 0.00000 -0.01150 0.01503 D26 2.22504 -0.00070 -0.00750 0.00000 -0.00745 2.21759 D27 -2.11222 -0.00058 0.02004 0.00000 0.02051 -2.09171 D28 -2.17784 0.00072 -0.01410 0.00000 -0.01416 -2.19200 D29 0.02067 0.00011 -0.01011 0.00000 -0.01011 0.01056 D30 1.96659 0.00022 0.01743 0.00000 0.01785 1.98444 D31 2.15945 0.00053 -0.04029 0.00000 -0.04080 2.11864 D32 -1.92523 -0.00008 -0.03631 0.00000 -0.03675 -1.96198 D33 0.02069 0.00003 -0.00877 0.00000 -0.00880 0.01190 D34 1.68067 0.00187 0.17940 0.00000 0.17925 1.85992 D35 -0.40098 0.00207 0.18666 0.00000 0.18595 -0.21502 D36 -2.48798 0.00167 0.17806 0.00000 0.17738 -2.31059 D37 3.09917 -0.00003 0.00519 0.00000 0.00475 3.10392 D38 -1.04390 0.00042 -0.00026 0.00000 -0.00065 -1.04455 D39 0.96193 0.00029 0.00383 0.00000 0.00355 0.96547 D40 0.87556 -0.00008 0.00449 0.00000 0.00445 0.88002 D41 3.01568 0.00037 -0.00097 0.00000 -0.00095 3.01473 D42 -1.26168 0.00024 0.00313 0.00000 0.00325 -1.25843 D43 -1.15900 0.00055 0.00303 0.00000 0.00429 -1.15471 D44 0.98111 0.00100 -0.00243 0.00000 -0.00111 0.98000 D45 2.98694 0.00086 0.00167 0.00000 0.00309 2.99003 D46 0.36756 -0.00221 -0.17263 0.00000 -0.17196 0.19560 D47 -1.71604 -0.00203 -0.16382 0.00000 -0.16371 -1.87975 D48 2.44952 -0.00140 -0.16096 0.00000 -0.16033 2.28918 D49 -1.13572 0.00017 0.02816 0.00000 0.02838 -1.10734 D50 3.13008 -0.00024 0.02227 0.00000 0.02248 -3.13063 D51 1.01246 0.00001 0.01699 0.00000 0.01737 1.02983 D52 1.00091 0.00048 0.02270 0.00000 0.02279 1.02370 D53 -1.01647 0.00007 0.01682 0.00000 0.01688 -0.99959 D54 -3.13409 0.00032 0.01153 0.00000 0.01178 -3.12232 D55 -3.12837 0.00012 0.02579 0.00000 0.02567 -3.10270 D56 1.13743 -0.00029 0.01991 0.00000 0.01976 1.15719 D57 -0.98019 -0.00004 0.01462 0.00000 0.01466 -0.96553 D58 2.12572 -0.00077 0.00147 0.00000 0.00156 2.12727 D59 -1.04129 -0.00062 0.00628 0.00000 0.00649 -1.03480 D60 0.01784 -0.00008 -0.00165 0.00000 -0.00156 0.01628 D61 3.13402 0.00007 0.00315 0.00000 0.00337 3.13739 D62 -2.11136 0.00049 -0.00646 0.00000 -0.00648 -2.11784 D63 1.00482 0.00064 -0.00165 0.00000 -0.00155 1.00327 D64 0.63634 -0.00411 -0.29729 0.00000 -0.29660 0.33973 D65 2.60827 -0.00151 -0.26924 0.00000 -0.26824 2.34003 D66 -1.45113 -0.00176 -0.28326 0.00000 -0.28418 -1.73531 D67 -0.62421 0.00435 0.29234 0.00000 0.29173 -0.33248 D68 -2.59820 0.00178 0.26510 0.00000 0.26417 -2.33403 D69 1.46445 0.00161 0.27822 0.00000 0.27918 1.74363 D70 0.03281 -0.00030 -0.01685 0.00000 -0.01686 0.01594 D71 -2.08750 -0.00022 -0.01077 0.00000 -0.01085 -2.09834 D72 2.13844 0.00004 -0.01429 0.00000 -0.01439 2.12405 D73 2.16290 -0.00030 -0.02884 0.00000 -0.02877 2.13414 D74 0.04260 -0.00022 -0.02275 0.00000 -0.02275 0.01985 D75 -2.01465 0.00004 -0.02627 0.00000 -0.02629 -2.04094 D76 -2.06986 -0.00028 -0.02367 0.00000 -0.02358 -2.09344 D77 2.09303 -0.00019 -0.01759 0.00000 -0.01757 2.07546 D78 0.03577 0.00006 -0.02111 0.00000 -0.02111 0.01466 D79 0.01159 -0.00025 -0.00533 0.00000 -0.00533 0.00626 D80 -3.13470 0.00010 0.00028 0.00000 0.00014 -3.13456 D81 3.12572 -0.00009 -0.00016 0.00000 -0.00002 3.12570 D82 -0.02057 0.00026 0.00545 0.00000 0.00545 -0.01512 Item Value Threshold Converged? Maximum Force 0.004345 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.450593 0.001800 NO RMS Displacement 0.075709 0.001200 NO Predicted change in Energy=-1.771828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861679 0.045342 0.332123 2 6 0 0.680789 -0.130729 0.334877 3 6 0 1.364773 1.247161 0.619072 4 6 0 0.278709 2.334963 0.826836 5 1 0 2.089527 1.225478 1.453564 6 1 0 1.003431 -0.941438 1.011323 7 1 0 0.747382 3.308969 1.067432 8 1 0 -1.361579 -0.923881 0.143299 9 8 0 1.181994 -0.539695 -0.957430 10 8 0 2.179388 1.500795 -0.547379 11 6 0 1.852932 0.564781 -1.590169 12 1 0 2.802576 0.183069 -1.993693 13 1 0 1.183463 1.039665 -2.318843 14 6 0 -0.594796 2.444210 -0.448839 15 1 0 0.030010 2.778989 -1.293544 16 1 0 -1.360128 3.227304 -0.302411 17 6 0 -1.259345 1.084057 -0.749239 18 1 0 -0.961335 0.706479 -1.741958 19 1 0 -2.358174 1.186410 -0.768670 20 6 0 -0.616401 1.819166 1.938938 21 1 0 -0.740322 2.412002 2.831696 22 6 0 -1.206710 0.642875 1.682365 23 1 0 -1.880478 0.112880 2.336518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552487 0.000000 3 C 2.546330 1.564347 0.000000 4 C 2.605300 2.546238 1.551133 0.000000 5 H 3.370455 2.252843 1.105493 2.214228 0.000000 6 H 2.216683 1.104050 2.252642 3.360664 2.463881 7 H 3.712279 3.517470 2.198466 1.107353 2.508263 8 H 1.106774 2.199332 3.517496 3.711850 4.271613 9 O 2.486325 1.445170 2.389899 3.501883 3.122874 10 O 3.484243 2.384542 1.445176 2.489353 2.021793 11 C 3.366620 2.358697 2.363194 3.384322 3.123589 12 H 4.342252 3.165862 3.166403 4.353842 3.671326 13 H 3.492693 2.943592 2.950809 3.520181 3.884139 14 C 2.536867 2.978530 2.532444 1.549933 3.508566 15 H 3.303139 3.397312 2.790374 2.180601 3.768502 16 H 3.282676 3.980937 3.492160 2.181113 4.357851 17 C 1.551261 2.532811 2.963929 2.532664 4.010896 18 H 2.179185 2.776821 3.358211 3.284565 4.448425 19 H 2.180202 3.491127 3.973645 3.289067 4.972112 20 C 2.405923 2.838627 2.448323 1.517907 2.812490 21 H 3.444368 3.836554 3.268637 2.250295 3.363798 22 C 1.516327 2.444758 2.847505 2.408643 3.355139 23 H 2.249470 3.259755 3.842899 3.446576 4.216447 6 7 8 9 10 6 H 0.000000 7 H 4.258482 0.000000 8 H 2.519335 4.818585 0.000000 9 O 2.017243 4.370488 2.798029 0.000000 10 O 3.126808 2.815625 4.346785 2.307929 0.000000 11 C 3.123797 3.976890 3.943869 1.438883 1.438787 12 H 3.678527 4.833794 4.809601 2.054876 2.053435 13 H 3.879070 4.099606 4.049062 2.085145 2.083889 14 C 4.018584 2.201892 3.504657 3.509891 2.931866 15 H 4.483474 2.523828 4.208597 3.528981 2.609668 16 H 4.968975 2.514903 4.175045 4.591483 3.945758 17 C 3.510323 3.503924 2.199748 2.939396 3.469769 18 H 3.762512 4.193488 2.524375 2.600441 3.452839 19 H 4.358498 4.185810 2.505637 3.943077 4.553820 20 C 3.332455 2.199760 3.362130 4.145768 3.754939 21 H 4.195235 2.475973 4.329152 5.173518 4.557757 22 C 2.800905 3.362243 2.201689 3.751386 4.144085 23 H 3.344348 4.327958 2.480794 4.544742 5.169688 11 12 13 14 15 11 C 0.000000 12 H 1.100164 0.000000 13 H 1.097574 1.860378 0.000000 14 C 3.290328 4.363654 2.938004 0.000000 15 H 2.883357 3.862142 2.325283 1.102717 0.000000 16 H 4.367047 5.427330 3.914284 1.104721 1.765167 17 C 3.265436 4.342770 2.903952 1.543335 2.198067 18 H 2.821917 3.808458 2.245878 2.196865 2.340756 19 H 4.335285 5.398214 3.868820 2.189487 2.918085 20 C 4.486166 5.461850 4.687839 2.468325 3.433373 21 H 5.448861 6.387852 5.666773 3.283920 4.212564 22 C 4.480735 5.458865 4.677611 2.856796 3.866329 23 H 5.437043 6.378609 5.649695 3.853089 4.892387 16 17 18 19 20 16 H 0.000000 17 C 2.191648 0.000000 18 H 2.930169 1.103116 0.000000 19 H 2.319211 1.103757 1.768837 0.000000 20 C 2.749478 2.860081 3.860836 3.281051 0.000000 21 H 3.297196 3.854338 4.886304 4.133057 1.078809 22 C 3.262230 2.471864 3.433693 2.762042 1.340878 23 H 4.115136 3.294069 4.222695 3.320068 2.160410 21 22 23 21 H 0.000000 22 C 2.160622 0.000000 23 H 2.613641 1.078320 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782280 1.305215 -0.003722 2 6 0 0.420412 0.790540 -0.839699 3 6 0 0.413560 -0.773669 -0.859295 4 6 0 -0.804474 -1.299474 -0.055593 5 1 0 0.455941 -1.210573 -1.873905 6 1 0 0.456008 1.253095 -1.841549 7 1 0 -0.844637 -2.405470 -0.092865 8 1 0 -0.798329 2.411778 0.010785 9 8 0 1.687464 1.153448 -0.246915 10 8 0 1.672239 -1.154394 -0.259870 11 6 0 2.298168 -0.007962 0.343466 12 1 0 3.354402 -0.014426 0.035753 13 1 0 2.118422 -0.013928 1.426206 14 6 0 -0.712217 -0.800729 1.409001 15 1 0 0.187332 -1.225273 1.884983 16 1 0 -1.574736 -1.185890 1.981820 17 6 0 -0.685365 0.742091 1.438467 18 1 0 0.238554 1.114764 1.912126 19 1 0 -1.525677 1.132110 2.038501 20 6 0 -2.024351 -0.642651 -0.675692 21 1 0 -2.810889 -1.264453 -1.073873 22 6 0 -2.014815 0.697841 -0.644972 23 1 0 -2.785838 1.348620 -1.025478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9953776 1.1825424 1.0807670 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0710548398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002942 0.000745 0.001037 Ang= -0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006435 -0.004130 -0.002304 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113552684046 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165404 -0.000118129 -0.000797682 2 6 0.002140880 0.003309494 -0.001426286 3 6 -0.000777695 -0.004631456 -0.002807167 4 6 -0.000012664 0.000711637 0.000184411 5 1 0.000503225 0.000007011 0.000060980 6 1 0.000219357 -0.000782276 0.000704955 7 1 0.000013049 0.000139363 -0.000331118 8 1 -0.000138713 -0.000232558 -0.000009369 9 8 -0.001096345 -0.000383857 -0.000013543 10 8 0.000370549 0.002263382 0.000756813 11 6 -0.000142342 -0.000501301 0.003214244 12 1 -0.000384715 0.000086065 -0.000010329 13 1 -0.000397236 0.000166741 -0.000092268 14 6 -0.000421766 0.000662994 0.000385909 15 1 0.000713667 -0.000312131 -0.000796104 16 1 -0.000055518 -0.000392451 -0.000090595 17 6 -0.000727101 -0.000263477 0.000609360 18 1 0.000254265 -0.000014114 -0.000737036 19 1 -0.000109897 0.000195419 -0.000260165 20 6 0.000119995 0.001544459 0.000853792 21 1 0.000196105 -0.000092964 -0.000164087 22 6 -0.000015569 -0.001486819 0.001005190 23 1 -0.000416935 0.000124967 -0.000239906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631456 RMS 0.001070110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044964 RMS 0.000501223 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 20 ITU= 0 -1 1 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00336 0.00822 0.01002 0.01480 Eigenvalues --- 0.02095 0.02439 0.02590 0.03148 0.03624 Eigenvalues --- 0.04169 0.04472 0.04746 0.04994 0.05122 Eigenvalues --- 0.05266 0.05350 0.05585 0.06708 0.07130 Eigenvalues --- 0.07712 0.07808 0.07974 0.08052 0.08212 Eigenvalues --- 0.08536 0.08921 0.09761 0.09871 0.10373 Eigenvalues --- 0.11411 0.11938 0.12193 0.15914 0.16015 Eigenvalues --- 0.16405 0.19229 0.21105 0.22927 0.24723 Eigenvalues --- 0.25556 0.26454 0.26733 0.28432 0.29096 Eigenvalues --- 0.29650 0.30825 0.31193 0.31312 0.31443 Eigenvalues --- 0.31850 0.35113 0.35932 0.36806 0.36947 Eigenvalues --- 0.37090 0.37229 0.37244 0.37367 0.38320 Eigenvalues --- 0.41722 0.52669 0.66379 RFO step: Lambda=-1.53382146D-04 EMin= 2.16589063D-03 Quartic linear search produced a step of -0.04197. Iteration 1 RMS(Cart)= 0.00885026 RMS(Int)= 0.00005045 Iteration 2 RMS(Cart)= 0.00005255 RMS(Int)= 0.00002251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93378 0.00037 0.00001 0.00081 0.00083 2.93460 R2 2.09150 0.00027 0.00000 0.00040 0.00039 2.09189 R3 2.93146 0.00035 0.00001 -0.00022 -0.00021 2.93124 R4 2.86544 0.00069 -0.00003 0.00140 0.00136 2.86681 R5 2.95619 -0.00181 -0.00007 -0.00651 -0.00660 2.94959 R6 2.08635 0.00107 -0.00001 0.00286 0.00285 2.08921 R7 2.73097 -0.00178 0.00010 -0.00176 -0.00167 2.72930 R8 2.93122 0.00075 0.00004 0.00292 0.00296 2.93418 R9 2.08908 0.00038 -0.00002 0.00103 0.00101 2.09009 R10 2.73099 -0.00171 0.00005 -0.00258 -0.00252 2.72847 R11 2.09259 0.00006 -0.00001 0.00000 -0.00002 2.09258 R12 2.92895 0.00039 0.00002 0.00105 0.00107 2.93002 R13 2.86843 0.00034 -0.00010 -0.00036 -0.00046 2.86797 R14 2.71909 -0.00068 0.00001 -0.00024 -0.00022 2.71887 R15 2.71891 -0.00072 0.00002 0.00031 0.00034 2.71926 R16 2.07901 -0.00036 0.00003 -0.00033 -0.00030 2.07871 R17 2.07411 0.00038 0.00002 0.00143 0.00145 2.07557 R18 2.08383 0.00092 0.00007 0.00246 0.00253 2.08637 R19 2.08762 -0.00025 -0.00004 -0.00095 -0.00100 2.08662 R20 2.91648 0.00013 0.00003 0.00020 0.00024 2.91672 R21 2.08459 0.00074 0.00005 0.00133 0.00138 2.08597 R22 2.08580 0.00013 -0.00002 0.00041 0.00040 2.08620 R23 2.03865 -0.00021 0.00000 -0.00052 -0.00052 2.03813 R24 2.53389 0.00115 -0.00005 0.00153 0.00148 2.53537 R25 2.03773 0.00005 0.00000 -0.00013 -0.00012 2.03760 A1 1.92809 0.00021 0.00000 0.00005 0.00005 1.92814 A2 1.90908 -0.00045 -0.00016 -0.00001 -0.00017 1.90891 A3 1.84335 0.00006 0.00012 0.00175 0.00187 1.84521 A4 1.93014 -0.00005 0.00005 0.00017 0.00022 1.93036 A5 1.97603 -0.00021 -0.00002 -0.00107 -0.00110 1.97494 A6 1.87396 0.00043 0.00001 -0.00083 -0.00082 1.87314 A7 1.91223 0.00044 0.00002 0.00139 0.00138 1.91361 A8 1.95489 0.00004 0.00007 -0.00189 -0.00181 1.95308 A9 1.95528 -0.00096 -0.00059 -0.00155 -0.00216 1.95312 A10 1.99073 -0.00022 -0.00007 -0.00020 -0.00027 1.99046 A11 1.83390 0.00045 0.00019 0.00089 0.00112 1.83501 A12 1.81186 0.00021 0.00037 0.00144 0.00180 1.81366 A13 1.91336 0.00012 0.00000 0.00008 0.00005 1.91341 A14 1.98942 -0.00013 -0.00001 0.00113 0.00112 1.99054 A15 1.82804 0.00125 0.00021 0.00556 0.00581 1.83384 A16 1.95161 0.00026 0.00007 0.00022 0.00030 1.95191 A17 1.96027 -0.00128 -0.00064 -0.00545 -0.00609 1.95419 A18 1.81643 -0.00026 0.00036 -0.00155 -0.00123 1.81520 A19 1.92795 0.00015 0.00003 0.00050 0.00053 1.92847 A20 1.91112 -0.00055 -0.00022 -0.00237 -0.00261 1.90851 A21 1.84702 0.00018 0.00006 -0.00103 -0.00096 1.84606 A22 1.93409 0.00004 0.00001 -0.00166 -0.00165 1.93244 A23 1.97065 -0.00023 -0.00002 0.00132 0.00130 1.97196 A24 1.86986 0.00039 0.00013 0.00323 0.00336 1.87322 A25 1.91530 -0.00149 0.00045 -0.00365 -0.00309 1.91221 A26 1.92081 -0.00204 0.00041 -0.00773 -0.00717 1.91364 A27 1.86132 0.00179 0.00062 0.00565 0.00640 1.86772 A28 1.87283 -0.00040 0.00014 0.00022 0.00033 1.87316 A29 1.91733 -0.00055 -0.00041 -0.00316 -0.00361 1.91373 A30 1.87098 -0.00032 0.00017 0.00159 0.00173 1.87271 A31 1.91569 -0.00041 -0.00041 -0.00253 -0.00297 1.91271 A32 2.01874 0.00007 -0.00003 -0.00101 -0.00104 2.01770 A33 1.90980 0.00003 -0.00014 -0.00186 -0.00200 1.90780 A34 1.90848 0.00013 0.00009 0.00270 0.00280 1.91129 A35 1.91852 0.00007 0.00001 0.00084 0.00081 1.91932 A36 1.85341 0.00022 0.00012 0.00263 0.00275 1.85616 A37 1.94168 -0.00024 -0.00012 -0.00340 -0.00351 1.93817 A38 1.93074 -0.00019 0.00004 -0.00080 -0.00075 1.92998 A39 1.92203 -0.00017 -0.00002 -0.00142 -0.00148 1.92055 A40 1.90591 0.00009 -0.00004 0.00118 0.00116 1.90707 A41 1.90664 0.00033 0.00004 0.00228 0.00233 1.90897 A42 1.93959 -0.00017 -0.00009 -0.00195 -0.00203 1.93757 A43 1.92876 -0.00001 0.00003 0.00012 0.00017 1.92893 A44 1.85964 -0.00006 0.00009 -0.00008 0.00000 1.85964 A45 2.07980 0.00000 -0.00002 0.00006 0.00004 2.07984 A46 2.00151 -0.00025 0.00002 -0.00099 -0.00099 2.00052 A47 2.20167 0.00025 0.00001 0.00101 0.00102 2.20269 A48 1.99974 -0.00032 0.00002 -0.00030 -0.00030 1.99944 A49 2.08138 0.00005 -0.00003 -0.00069 -0.00074 2.08065 A50 2.20206 0.00027 0.00001 0.00099 0.00099 2.20306 D1 -3.13068 0.00003 0.00021 0.00812 0.00834 -3.12234 D2 -0.90345 0.00011 0.00019 0.00751 0.00769 -0.89576 D3 1.12441 -0.00023 0.00031 0.00708 0.00738 1.13179 D4 1.02398 0.00026 0.00026 0.00789 0.00815 1.03213 D5 -3.03197 0.00033 0.00024 0.00727 0.00749 -3.02448 D6 -1.00411 0.00000 0.00036 0.00685 0.00719 -0.99692 D7 -0.98792 -0.00006 0.00026 0.00794 0.00820 -0.97971 D8 1.23932 0.00002 0.00023 0.00732 0.00755 1.24687 D9 -3.01601 -0.00032 0.00036 0.00690 0.00725 -3.00876 D10 -1.04782 0.00010 0.00011 0.00856 0.00867 -1.03915 D11 1.08649 -0.00016 -0.00005 0.00600 0.00595 1.09244 D12 3.11404 0.00000 0.00005 0.00785 0.00791 3.12195 D13 3.10807 0.00016 0.00018 0.00840 0.00858 3.11666 D14 -1.04081 -0.00010 0.00003 0.00584 0.00586 -1.03495 D15 0.98674 0.00006 0.00013 0.00769 0.00782 0.99456 D16 0.94438 0.00018 0.00017 0.01017 0.01034 0.95473 D17 3.07869 -0.00008 0.00001 0.00761 0.00762 3.08631 D18 -1.17695 0.00007 0.00012 0.00946 0.00958 -1.16736 D19 1.03092 -0.00019 -0.00005 0.00097 0.00091 1.03183 D20 -2.11139 -0.00036 -0.00016 -0.00757 -0.00773 -2.11912 D21 -3.14040 -0.00001 0.00001 0.00157 0.00158 -3.13882 D22 0.00048 -0.00018 -0.00010 -0.00697 -0.00706 -0.00658 D23 -1.00495 0.00009 0.00007 0.00050 0.00058 -1.00437 D24 2.13593 -0.00008 -0.00004 -0.00803 -0.00806 2.12787 D25 0.01503 -0.00002 -0.00024 -0.01125 -0.01148 0.00355 D26 2.21759 0.00033 -0.00016 -0.01002 -0.01018 2.20741 D27 -2.09171 0.00071 0.00040 -0.00803 -0.00763 -2.09935 D28 -2.19200 -0.00026 -0.00029 -0.00969 -0.00998 -2.20197 D29 0.01056 0.00009 -0.00021 -0.00846 -0.00868 0.00189 D30 1.98444 0.00048 0.00034 -0.00647 -0.00613 1.97831 D31 2.11864 -0.00067 -0.00081 -0.01185 -0.01267 2.10597 D32 -1.96198 -0.00032 -0.00073 -0.01062 -0.01137 -1.97335 D33 0.01190 0.00006 -0.00018 -0.00863 -0.00882 0.00307 D34 1.85992 0.00035 0.00372 0.00992 0.01360 1.87353 D35 -0.21502 0.00006 0.00390 0.00853 0.01240 -0.20262 D36 -2.31059 0.00002 0.00372 0.00771 0.01140 -2.29920 D37 3.10392 0.00008 0.00013 0.00961 0.00973 3.11366 D38 -1.04455 -0.00014 0.00001 0.00628 0.00629 -1.03826 D39 0.96547 0.00015 0.00009 0.00836 0.00845 0.97392 D40 0.88002 -0.00005 0.00009 0.00789 0.00799 0.88801 D41 3.01473 -0.00026 -0.00002 0.00456 0.00455 3.01928 D42 -1.25843 0.00003 0.00006 0.00665 0.00671 -1.25173 D43 -1.15471 0.00094 0.00001 0.01327 0.01330 -1.14141 D44 0.98000 0.00072 -0.00011 0.00994 0.00986 0.98986 D45 2.99003 0.00101 -0.00003 0.01202 0.01201 3.00204 D46 0.19560 -0.00017 -0.00361 0.00560 0.00199 0.19759 D47 -1.87975 -0.00041 -0.00340 0.00496 0.00160 -1.87816 D48 2.28918 0.00012 -0.00336 0.00863 0.00527 2.29445 D49 -1.10734 0.00034 0.00057 0.01381 0.01438 -1.09296 D50 -3.13063 -0.00001 0.00045 0.01018 0.01063 -3.12000 D51 1.02983 0.00010 0.00034 0.00890 0.00924 1.03907 D52 1.02370 0.00019 0.00047 0.01175 0.01223 1.03593 D53 -0.99959 -0.00016 0.00035 0.00812 0.00847 -0.99112 D54 -3.12232 -0.00005 0.00023 0.00685 0.00708 -3.11523 D55 -3.10270 0.00019 0.00054 0.01449 0.01504 -3.08767 D56 1.15719 -0.00016 0.00042 0.01086 0.01128 1.16847 D57 -0.96553 -0.00005 0.00030 0.00958 0.00989 -0.95564 D58 2.12727 0.00018 0.00003 -0.00137 -0.00133 2.12595 D59 -1.03480 0.00034 0.00012 0.00231 0.00244 -1.03236 D60 0.01628 0.00000 -0.00004 -0.00207 -0.00210 0.01418 D61 3.13739 0.00016 0.00006 0.00160 0.00167 3.13906 D62 -2.11784 -0.00018 -0.00013 -0.00306 -0.00320 -2.12105 D63 1.00327 -0.00002 -0.00004 0.00061 0.00057 1.00384 D64 0.33973 0.00023 -0.00619 -0.00405 -0.01025 0.32948 D65 2.34003 0.00053 -0.00562 0.00059 -0.00501 2.33501 D66 -1.73531 -0.00002 -0.00583 -0.00259 -0.00844 -1.74375 D67 -0.33248 -0.00007 0.00608 -0.00125 0.00485 -0.32763 D68 -2.33403 -0.00032 0.00553 -0.00495 0.00056 -2.33347 D69 1.74363 0.00008 0.00573 -0.00313 0.00262 1.74625 D70 0.01594 -0.00014 -0.00035 -0.01441 -0.01475 0.00120 D71 -2.09834 -0.00003 -0.00022 -0.01365 -0.01387 -2.11221 D72 2.12405 0.00016 -0.00029 -0.01241 -0.01270 2.11135 D73 2.13414 -0.00022 -0.00060 -0.01843 -0.01903 2.11511 D74 0.01985 -0.00011 -0.00047 -0.01768 -0.01815 0.00170 D75 -2.04094 0.00008 -0.00054 -0.01644 -0.01698 -2.05793 D76 -2.09344 -0.00022 -0.00049 -0.01781 -0.01829 -2.11173 D77 2.07546 -0.00011 -0.00037 -0.01705 -0.01741 2.05804 D78 0.01466 0.00008 -0.00044 -0.01581 -0.01625 -0.00158 D79 0.00626 -0.00015 -0.00011 -0.00499 -0.00509 0.00116 D80 -3.13456 0.00003 0.00001 0.00424 0.00425 -3.13031 D81 3.12570 0.00001 -0.00001 -0.00103 -0.00103 3.12467 D82 -0.01512 0.00019 0.00011 0.00820 0.00832 -0.00680 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.044779 0.001800 NO RMS Displacement 0.008847 0.001200 NO Predicted change in Energy=-7.816947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862461 0.043499 0.334776 2 6 0 0.680668 -0.130594 0.330365 3 6 0 1.364363 1.242093 0.621157 4 6 0 0.278375 2.332927 0.825082 5 1 0 2.085580 1.217841 1.459343 6 1 0 1.005536 -0.946802 1.001580 7 1 0 0.747612 3.307821 1.060901 8 1 0 -1.362117 -0.926733 0.149288 9 8 0 1.174106 -0.530454 -0.966782 10 8 0 2.184191 1.506141 -0.537653 11 6 0 1.855380 0.575769 -1.584993 12 1 0 2.802955 0.191565 -1.990582 13 1 0 1.189476 1.059924 -2.311991 14 6 0 -0.591072 2.437785 -0.454416 15 1 0 0.042284 2.755293 -1.301172 16 1 0 -1.350282 3.228311 -0.320575 17 6 0 -1.266325 1.080748 -0.745533 18 1 0 -0.978246 0.700747 -1.741067 19 1 0 -2.364866 1.189550 -0.756273 20 6 0 -0.616422 1.821041 1.938909 21 1 0 -0.738776 2.415925 2.830188 22 6 0 -1.204777 0.642078 1.686057 23 1 0 -1.881156 0.114378 2.339261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552924 0.000000 3 C 2.545071 1.560854 0.000000 4 C 2.604494 2.544704 1.552699 0.000000 5 H 3.366701 2.250921 1.106028 2.216234 0.000000 6 H 2.216920 1.105561 2.250497 3.364006 2.462055 7 H 3.711521 3.515801 2.200225 1.107344 2.513351 8 H 1.106983 2.199908 3.515701 3.711239 4.266386 9 O 2.484165 1.444285 2.387398 3.494575 3.126244 10 O 3.490350 2.385988 1.443842 2.484503 2.020107 11 C 3.369789 2.355312 2.356307 3.373871 3.119812 12 H 4.343326 3.161436 3.161382 4.345906 3.670129 13 H 3.499848 2.942492 2.943998 3.505975 3.879548 14 C 2.535564 2.971493 2.531850 1.550499 3.509302 15 H 3.293739 3.376061 2.780831 2.180616 3.762880 16 H 3.287930 3.978784 3.493024 2.183292 4.360647 17 C 1.551148 2.532921 2.968905 2.533946 4.014417 18 H 2.180483 2.780999 3.370605 3.290627 4.460610 19 H 2.181981 3.492683 3.975830 3.285531 4.971541 20 C 2.406956 2.842312 2.448502 1.517663 2.809742 21 H 3.445401 3.840404 3.268165 2.249875 3.360300 22 C 1.517049 2.447412 2.845085 2.408317 3.348037 23 H 2.249605 3.264754 3.841486 3.446487 4.210330 6 7 8 9 10 6 H 0.000000 7 H 4.262846 0.000000 8 H 2.516463 4.818032 0.000000 9 O 2.018963 4.361851 2.799120 0.000000 10 O 3.126563 2.804494 4.355119 2.313469 0.000000 11 C 3.119426 3.961314 3.951902 1.438766 1.438968 12 H 3.671461 4.821518 4.814297 2.054903 2.054746 13 H 3.878213 4.077337 4.063905 2.083056 2.082509 14 C 4.015533 2.201186 3.504133 3.491248 2.928647 15 H 4.464978 2.526294 4.199225 3.491271 2.594439 16 H 4.972880 2.513156 4.181543 4.573667 3.937702 17 C 3.510658 3.504140 2.199968 2.932683 3.482849 18 H 3.764562 4.198386 2.523785 2.597690 3.478200 19 H 4.360465 4.180515 2.510816 3.940437 4.565298 20 C 3.342198 2.200454 3.362896 4.144702 3.751794 21 H 4.206467 2.476935 4.330028 5.172741 4.551242 22 C 2.806872 3.362860 2.201722 3.751195 4.144466 23 H 3.353876 4.329284 2.479777 4.547565 5.171140 11 12 13 14 15 11 C 0.000000 12 H 1.100006 0.000000 13 H 1.098344 1.860287 0.000000 14 C 3.275734 4.350256 2.918807 0.000000 15 H 2.849245 3.830052 2.282998 1.104059 0.000000 16 H 4.348677 5.409263 3.888188 1.104194 1.767641 17 C 3.271810 4.347394 2.912933 1.543459 2.196655 18 H 2.840672 3.823481 2.270238 2.196059 2.335840 19 H 4.344419 5.406095 3.882061 2.189875 2.922813 20 C 4.480892 5.457859 4.680888 2.471643 3.435818 21 H 5.441475 6.382121 5.656757 3.287996 4.218218 22 C 4.479813 5.457339 4.678827 2.860563 3.865795 23 H 5.438230 6.379215 5.653050 3.855797 4.891503 16 17 18 19 20 16 H 0.000000 17 C 2.190814 0.000000 18 H 2.923147 1.103847 0.000000 19 H 2.318568 1.103967 1.769593 0.000000 20 C 2.761200 2.859482 3.863703 3.274117 0.000000 21 H 3.310773 3.853153 4.888308 4.124423 1.078534 22 C 3.276636 2.471609 3.435104 2.758715 1.341660 23 H 4.129543 3.290568 4.219970 3.312446 2.161604 21 22 23 21 H 0.000000 22 C 2.161649 0.000000 23 H 2.615944 1.078254 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790689 1.302820 -0.022630 2 6 0 0.418205 0.783106 -0.847280 3 6 0 0.417158 -0.777737 -0.853158 4 6 0 -0.795264 -1.301631 -0.036798 5 1 0 0.456450 -1.224699 -1.864088 6 1 0 0.456185 1.237338 -1.854502 7 1 0 -0.826154 -2.408386 -0.055567 8 1 0 -0.814525 2.409541 -0.025891 9 8 0 1.678777 1.157191 -0.249803 10 8 0 1.675398 -1.156271 -0.254642 11 6 0 2.295233 -0.001554 0.339552 12 1 0 3.351418 -0.002719 0.032166 13 1 0 2.116241 -0.004178 1.423209 14 6 0 -0.697519 -0.780182 1.420111 15 1 0 0.216951 -1.181477 1.890914 16 1 0 -1.546711 -1.169438 2.008835 17 6 0 -0.693779 0.763250 1.428415 18 1 0 0.223450 1.154328 1.901942 19 1 0 -1.542188 1.149099 2.020079 20 6 0 -2.021357 -0.663831 -0.663859 21 1 0 -2.803312 -1.297473 -1.051520 22 6 0 -2.019436 0.677803 -0.655855 23 1 0 -2.796527 1.318441 -1.041009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947098 1.1841312 1.0817587 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1398615861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006274 -0.000410 -0.002366 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113654732684 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111152 -0.000096017 -0.000474386 2 6 0.001105513 0.001636374 -0.000509882 3 6 -0.000596106 -0.001932273 -0.000986377 4 6 -0.000039217 0.000481170 0.000118279 5 1 0.000231041 0.000014834 0.000153895 6 1 0.000058617 -0.000384994 0.000313856 7 1 0.000048286 0.000006438 -0.000217947 8 1 -0.000040933 -0.000135888 -0.000016555 9 8 -0.000349119 -0.000006759 0.000015687 10 8 0.000124941 0.000534415 -0.000001450 11 6 0.000117061 -0.000221159 0.001148566 12 1 -0.000282990 0.000103521 0.000078068 13 1 -0.000173324 0.000077135 -0.000134602 14 6 -0.000138344 0.000490028 0.000209631 15 1 0.000285783 -0.000099717 -0.000288664 16 1 0.000052394 -0.000226964 0.000042421 17 6 -0.000406273 -0.000245979 0.000349944 18 1 0.000128812 -0.000079447 -0.000373100 19 1 0.000072312 0.000049780 -0.000144326 20 6 -0.000063920 0.000494307 0.000414576 21 1 0.000075517 -0.000081814 -0.000103314 22 6 0.000070183 -0.000464777 0.000514784 23 1 -0.000169083 0.000087783 -0.000109102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932273 RMS 0.000452366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000957235 RMS 0.000188035 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 DE= -1.02D-04 DEPred=-7.82D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 9.1409D-01 2.6459D-01 Trust test= 1.31D+00 RLast= 8.82D-02 DXMaxT set to 5.44D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00229 0.00326 0.00811 0.00990 0.01462 Eigenvalues --- 0.02074 0.02421 0.02568 0.03071 0.03626 Eigenvalues --- 0.04127 0.04456 0.04736 0.04927 0.05097 Eigenvalues --- 0.05242 0.05325 0.05563 0.06721 0.07078 Eigenvalues --- 0.07564 0.07767 0.07964 0.08036 0.08232 Eigenvalues --- 0.08498 0.08931 0.09739 0.09873 0.10340 Eigenvalues --- 0.11433 0.11929 0.12199 0.15909 0.16012 Eigenvalues --- 0.16385 0.19238 0.20062 0.21880 0.23455 Eigenvalues --- 0.25061 0.26385 0.26736 0.28360 0.28603 Eigenvalues --- 0.29443 0.30855 0.30961 0.31302 0.31470 Eigenvalues --- 0.31572 0.35055 0.35934 0.36442 0.36864 Eigenvalues --- 0.36943 0.37194 0.37239 0.37294 0.37749 Eigenvalues --- 0.40930 0.50149 0.65858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.21784566D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46795 -0.46795 Iteration 1 RMS(Cart)= 0.00252966 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93460 0.00022 0.00039 0.00020 0.00058 2.93518 R2 2.09189 0.00014 0.00018 0.00033 0.00051 2.09241 R3 2.93124 0.00005 -0.00010 -0.00058 -0.00068 2.93056 R4 2.86681 0.00040 0.00064 0.00149 0.00214 2.86894 R5 2.94959 -0.00096 -0.00309 -0.00275 -0.00585 2.94374 R6 2.08921 0.00049 0.00134 0.00108 0.00242 2.09162 R7 2.72930 -0.00062 -0.00078 -0.00038 -0.00117 2.72813 R8 2.93418 0.00033 0.00138 0.00031 0.00169 2.93587 R9 2.09009 0.00027 0.00047 0.00076 0.00123 2.09132 R10 2.72847 -0.00039 -0.00118 0.00112 -0.00005 2.72841 R11 2.09258 -0.00002 -0.00001 -0.00013 -0.00013 2.09244 R12 2.93002 0.00004 0.00050 -0.00037 0.00013 2.93015 R13 2.86797 0.00023 -0.00022 0.00131 0.00110 2.86906 R14 2.71887 -0.00036 -0.00010 -0.00013 -0.00023 2.71864 R15 2.71926 -0.00041 0.00016 -0.00086 -0.00069 2.71856 R16 2.07871 -0.00031 -0.00014 -0.00122 -0.00136 2.07735 R17 2.07557 0.00023 0.00068 0.00045 0.00113 2.07670 R18 2.08637 0.00036 0.00119 0.00034 0.00153 2.08790 R19 2.08662 -0.00019 -0.00047 -0.00059 -0.00105 2.08557 R20 2.91672 0.00024 0.00011 0.00127 0.00138 2.91810 R21 2.08597 0.00040 0.00065 0.00100 0.00165 2.08762 R22 2.08620 -0.00007 0.00019 -0.00066 -0.00047 2.08572 R23 2.03813 -0.00014 -0.00024 -0.00048 -0.00072 2.03742 R24 2.53537 0.00037 0.00069 0.00007 0.00077 2.53614 R25 2.03760 0.00000 -0.00006 -0.00014 -0.00020 2.03740 A1 1.92814 0.00010 0.00002 -0.00003 0.00000 1.92814 A2 1.90891 -0.00018 -0.00008 -0.00086 -0.00094 1.90797 A3 1.84521 -0.00002 0.00087 -0.00055 0.00031 1.84553 A4 1.93036 -0.00002 0.00010 0.00061 0.00072 1.93108 A5 1.97494 -0.00006 -0.00051 0.00006 -0.00045 1.97448 A6 1.87314 0.00018 -0.00038 0.00070 0.00031 1.87345 A7 1.91361 0.00019 0.00065 0.00041 0.00105 1.91467 A8 1.95308 -0.00002 -0.00085 -0.00084 -0.00169 1.95139 A9 1.95312 -0.00038 -0.00101 -0.00077 -0.00178 1.95135 A10 1.99046 -0.00007 -0.00013 0.00074 0.00062 1.99107 A11 1.83501 0.00019 0.00052 0.00068 0.00120 1.83621 A12 1.81366 0.00008 0.00084 -0.00020 0.00064 1.81430 A13 1.91341 0.00012 0.00002 0.00096 0.00098 1.91439 A14 1.99054 -0.00005 0.00052 -0.00016 0.00037 1.99092 A15 1.83384 0.00034 0.00272 -0.00021 0.00250 1.83634 A16 1.95191 0.00003 0.00014 -0.00031 -0.00017 1.95173 A17 1.95419 -0.00042 -0.00285 -0.00040 -0.00323 1.95096 A18 1.81520 -0.00004 -0.00057 0.00003 -0.00056 1.81465 A19 1.92847 0.00008 0.00025 -0.00055 -0.00031 1.92817 A20 1.90851 -0.00024 -0.00122 0.00006 -0.00117 1.90734 A21 1.84606 0.00003 -0.00045 -0.00020 -0.00065 1.84541 A22 1.93244 -0.00001 -0.00077 -0.00059 -0.00136 1.93109 A23 1.97196 -0.00004 0.00061 0.00202 0.00263 1.97458 A24 1.87322 0.00017 0.00157 -0.00074 0.00082 1.87404 A25 1.91221 -0.00043 -0.00145 -0.00003 -0.00150 1.91070 A26 1.91364 -0.00061 -0.00336 0.00032 -0.00304 1.91060 A27 1.86772 0.00049 0.00299 -0.00032 0.00267 1.87039 A28 1.87316 -0.00012 0.00016 -0.00019 -0.00004 1.87313 A29 1.91373 -0.00015 -0.00169 -0.00001 -0.00170 1.91203 A30 1.87271 -0.00011 0.00081 -0.00031 0.00050 1.87321 A31 1.91271 -0.00007 -0.00139 0.00089 -0.00050 1.91221 A32 2.01770 0.00000 -0.00049 -0.00010 -0.00059 2.01711 A33 1.90780 -0.00001 -0.00093 -0.00015 -0.00109 1.90672 A34 1.91129 0.00001 0.00131 -0.00071 0.00061 1.91189 A35 1.91932 0.00003 0.00038 0.00023 0.00059 1.91991 A36 1.85616 0.00010 0.00129 0.00117 0.00245 1.85861 A37 1.93817 -0.00010 -0.00164 -0.00042 -0.00206 1.93611 A38 1.92998 -0.00003 -0.00035 -0.00010 -0.00045 1.92953 A39 1.92055 -0.00010 -0.00069 -0.00013 -0.00084 1.91971 A40 1.90707 0.00003 0.00054 -0.00042 0.00013 1.90719 A41 1.90897 0.00014 0.00109 0.00128 0.00237 1.91134 A42 1.93757 -0.00004 -0.00095 -0.00032 -0.00126 1.93630 A43 1.92893 0.00001 0.00008 0.00026 0.00035 1.92927 A44 1.85964 -0.00004 0.00000 -0.00067 -0.00067 1.85897 A45 2.07984 0.00002 0.00002 0.00029 0.00031 2.08015 A46 2.00052 -0.00011 -0.00046 -0.00037 -0.00083 1.99969 A47 2.20269 0.00009 0.00048 0.00008 0.00055 2.20324 A48 1.99944 -0.00010 -0.00014 0.00037 0.00022 1.99966 A49 2.08065 0.00002 -0.00034 -0.00014 -0.00050 2.08015 A50 2.20306 0.00008 0.00046 -0.00026 0.00019 2.20325 D1 -3.12234 0.00002 0.00390 -0.00067 0.00323 -3.11911 D2 -0.89576 0.00005 0.00360 -0.00001 0.00359 -0.89217 D3 1.13179 -0.00011 0.00346 -0.00131 0.00216 1.13395 D4 1.03213 0.00010 0.00381 -0.00085 0.00296 1.03509 D5 -3.02448 0.00013 0.00351 -0.00019 0.00331 -3.02116 D6 -0.99692 -0.00003 0.00336 -0.00149 0.00188 -0.99504 D7 -0.97971 -0.00002 0.00384 -0.00096 0.00288 -0.97683 D8 1.24687 0.00002 0.00353 -0.00030 0.00323 1.25010 D9 -3.00876 -0.00014 0.00339 -0.00160 0.00181 -3.00696 D10 -1.03915 0.00006 0.00406 -0.00273 0.00134 -1.03781 D11 1.09244 -0.00003 0.00278 -0.00347 -0.00069 1.09175 D12 3.12195 0.00001 0.00370 -0.00379 -0.00008 3.12186 D13 3.11666 0.00007 0.00402 -0.00252 0.00150 3.11815 D14 -1.03495 -0.00002 0.00274 -0.00327 -0.00053 -1.03547 D15 0.99456 0.00002 0.00366 -0.00359 0.00008 0.99464 D16 0.95473 0.00003 0.00484 -0.00344 0.00140 0.95612 D17 3.08631 -0.00006 0.00357 -0.00419 -0.00063 3.08569 D18 -1.16736 -0.00001 0.00448 -0.00451 -0.00002 -1.16739 D19 1.03183 -0.00010 0.00043 -0.00125 -0.00083 1.03100 D20 -2.11912 -0.00016 -0.00362 -0.00367 -0.00728 -2.12640 D21 -3.13882 -0.00004 0.00074 -0.00162 -0.00089 -3.13971 D22 -0.00658 -0.00009 -0.00330 -0.00404 -0.00734 -0.01392 D23 -1.00437 0.00003 0.00027 -0.00032 -0.00005 -1.00442 D24 2.12787 -0.00003 -0.00377 -0.00274 -0.00650 2.12137 D25 0.00355 0.00001 -0.00537 0.00199 -0.00338 0.00017 D26 2.20741 0.00011 -0.00476 0.00224 -0.00253 2.20489 D27 -2.09935 0.00024 -0.00357 0.00208 -0.00150 -2.10085 D28 -2.20197 -0.00006 -0.00467 0.00221 -0.00246 -2.20443 D29 0.00189 0.00004 -0.00406 0.00246 -0.00160 0.00028 D30 1.97831 0.00017 -0.00287 0.00229 -0.00058 1.97773 D31 2.10597 -0.00023 -0.00593 0.00168 -0.00425 2.10172 D32 -1.97335 -0.00013 -0.00532 0.00193 -0.00339 -1.97675 D33 0.00307 0.00000 -0.00413 0.00177 -0.00237 0.00070 D34 1.87353 0.00015 0.00636 -0.00025 0.00609 1.87962 D35 -0.20262 0.00001 0.00580 -0.00075 0.00504 -0.19758 D36 -2.29920 -0.00003 0.00533 -0.00180 0.00352 -2.29568 D37 3.11366 0.00007 0.00456 0.00070 0.00526 3.11892 D38 -1.03826 -0.00006 0.00294 -0.00036 0.00259 -1.03567 D39 0.97392 0.00005 0.00395 -0.00130 0.00265 0.97658 D40 0.88801 0.00002 0.00374 0.00039 0.00413 0.89214 D41 3.01928 -0.00011 0.00213 -0.00067 0.00147 3.02075 D42 -1.25173 0.00000 0.00314 -0.00161 0.00153 -1.25020 D43 -1.14141 0.00031 0.00622 0.00080 0.00702 -1.13439 D44 0.98986 0.00019 0.00461 -0.00025 0.00436 0.99422 D45 3.00204 0.00029 0.00562 -0.00119 0.00442 3.00646 D46 0.19759 -0.00002 0.00093 -0.00211 -0.00118 0.19641 D47 -1.87816 -0.00016 0.00075 -0.00293 -0.00216 -1.88032 D48 2.29445 0.00005 0.00247 -0.00236 0.00010 2.29455 D49 -1.09296 0.00009 0.00673 -0.00352 0.00321 -1.08975 D50 -3.12000 -0.00003 0.00497 -0.00443 0.00053 -3.11947 D51 1.03907 -0.00002 0.00432 -0.00400 0.00032 1.03939 D52 1.03593 0.00002 0.00572 -0.00456 0.00117 1.03710 D53 -0.99112 -0.00010 0.00396 -0.00547 -0.00151 -0.99263 D54 -3.11523 -0.00009 0.00331 -0.00503 -0.00172 -3.11695 D55 -3.08767 0.00008 0.00704 -0.00292 0.00412 -3.08354 D56 1.16847 -0.00004 0.00528 -0.00383 0.00145 1.16992 D57 -0.95564 -0.00003 0.00463 -0.00340 0.00124 -0.95440 D58 2.12595 0.00010 -0.00062 0.00010 -0.00051 2.12544 D59 -1.03236 0.00017 0.00114 -0.00005 0.00110 -1.03126 D60 0.01418 0.00000 -0.00098 -0.00026 -0.00123 0.01295 D61 3.13906 0.00007 0.00078 -0.00041 0.00038 3.13944 D62 -2.12105 -0.00008 -0.00150 -0.00028 -0.00178 -2.12283 D63 1.00384 -0.00001 0.00027 -0.00043 -0.00017 1.00367 D64 0.32948 0.00008 -0.00480 -0.00064 -0.00546 0.32402 D65 2.33501 0.00014 -0.00235 -0.00125 -0.00360 2.33141 D66 -1.74375 -0.00003 -0.00395 -0.00152 -0.00546 -1.74921 D67 -0.32763 -0.00004 0.00227 0.00183 0.00412 -0.32351 D68 -2.33347 -0.00009 0.00026 0.00236 0.00262 -2.33084 D69 1.74625 0.00003 0.00123 0.00212 0.00336 1.74961 D70 0.00120 -0.00004 -0.00690 0.00462 -0.00227 -0.00108 D71 -2.11221 0.00001 -0.00649 0.00544 -0.00104 -2.11326 D72 2.11135 0.00008 -0.00594 0.00631 0.00036 2.11171 D73 2.11511 -0.00009 -0.00890 0.00431 -0.00459 2.11052 D74 0.00170 -0.00004 -0.00849 0.00513 -0.00336 -0.00167 D75 -2.05793 0.00002 -0.00795 0.00599 -0.00196 -2.05988 D76 -2.11173 -0.00005 -0.00856 0.00543 -0.00313 -2.11486 D77 2.05804 0.00000 -0.00815 0.00625 -0.00190 2.05615 D78 -0.00158 0.00006 -0.00760 0.00711 -0.00049 -0.00207 D79 0.00116 -0.00005 -0.00238 0.00149 -0.00089 0.00028 D80 -3.13031 0.00001 0.00199 0.00410 0.00610 -3.12420 D81 3.12467 0.00002 -0.00048 0.00133 0.00085 3.12553 D82 -0.00680 0.00009 0.00389 0.00394 0.00784 0.00104 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.012070 0.001800 NO RMS Displacement 0.002529 0.001200 NO Predicted change in Energy=-1.649824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862633 0.042906 0.335666 2 6 0 0.680983 -0.129523 0.328826 3 6 0 1.363682 1.239782 0.621294 4 6 0 0.278481 2.332714 0.824987 5 1 0 2.084801 1.214534 1.460396 6 1 0 1.006191 -0.948483 0.998632 7 1 0 0.749384 3.307648 1.056955 8 1 0 -1.361646 -0.928269 0.151773 9 8 0 1.170397 -0.526945 -0.969904 10 8 0 2.184414 1.508769 -0.535704 11 6 0 1.855648 0.579308 -1.583363 12 1 0 2.802282 0.194076 -1.988218 13 1 0 1.191269 1.065397 -2.311372 14 6 0 -0.590610 2.436181 -0.454950 15 1 0 0.045265 2.748906 -1.302651 16 1 0 -1.348751 3.227349 -0.323459 17 6 0 -1.267910 1.079035 -0.744669 18 1 0 -0.979779 0.698666 -1.741016 19 1 0 -2.366074 1.188987 -0.756420 20 6 0 -0.616039 1.821903 1.940319 21 1 0 -0.736939 2.416698 2.831396 22 6 0 -1.204126 0.642207 1.688105 23 1 0 -1.884260 0.117007 2.339244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553232 0.000000 3 C 2.543733 1.557758 0.000000 4 C 2.604765 2.543776 1.553593 0.000000 5 H 3.365278 2.248921 1.106680 2.217399 0.000000 6 H 2.216952 1.106840 2.249152 3.365407 2.460746 7 H 3.711792 3.514114 2.200735 1.107274 2.515398 8 H 1.107254 2.200381 3.514016 3.711771 4.264047 9 O 2.482429 1.443665 2.385497 3.492104 3.126538 10 O 3.491782 2.385732 1.443814 2.482527 2.020127 11 C 3.370379 2.353454 2.353459 3.370761 3.117770 12 H 4.342222 3.158056 3.157946 4.342518 3.667295 13 H 3.502973 2.942596 2.942901 3.503715 3.879030 14 C 2.535121 2.968854 2.531586 1.550568 3.509814 15 H 3.291018 3.369156 2.777993 2.180470 3.761440 16 H 3.288075 3.976668 3.492890 2.183389 4.361518 17 C 1.550786 2.532033 2.969339 2.535125 4.015140 18 H 2.180907 2.779977 3.371220 3.292066 4.461704 19 H 2.183229 3.492962 3.976400 3.286735 4.972445 20 C 2.408433 2.843807 2.449079 1.518243 2.809583 21 H 3.446644 3.841432 3.268377 2.250291 3.359621 22 C 1.518179 2.448845 2.844085 2.408509 3.346110 23 H 2.250230 3.268491 3.842018 3.446707 4.210747 6 7 8 9 10 6 H 0.000000 7 H 4.264270 0.000000 8 H 2.514802 4.818589 0.000000 9 O 2.019849 4.357696 2.798296 0.000000 10 O 3.127377 2.798542 4.357329 2.315360 0.000000 11 C 3.118080 3.954610 3.954044 1.438645 1.438601 12 H 3.667786 4.814748 4.814303 2.054236 2.054258 13 H 3.878930 4.070452 4.069295 2.082193 2.082285 14 C 4.014801 2.200203 3.504588 3.485174 2.927007 15 H 4.459817 2.525018 4.197185 3.479633 2.588843 16 H 4.973052 2.512799 4.182724 4.567135 3.934695 17 C 3.510194 3.504575 2.200378 2.928352 3.485238 18 H 3.763356 4.198265 2.524953 2.592295 3.481546 19 H 4.361325 4.181283 2.513258 3.936575 4.567046 20 C 3.345660 2.202760 3.364265 4.144616 3.751170 21 H 4.209746 2.480240 4.331218 5.172315 4.549286 22 C 2.809122 3.364391 2.202618 3.751038 4.144690 23 H 3.359645 4.331344 2.480073 4.549293 5.172663 11 12 13 14 15 11 C 0.000000 12 H 1.099285 0.000000 13 H 1.098944 1.859837 0.000000 14 C 3.271921 4.346224 2.915552 0.000000 15 H 2.839620 3.820773 2.272674 1.104867 0.000000 16 H 4.343691 5.404003 3.882981 1.103637 1.769465 17 C 3.272576 4.346957 2.915872 1.544189 2.196416 18 H 2.842314 3.823572 2.274478 2.196447 2.333744 19 H 4.344937 5.405467 3.884307 2.190582 2.923400 20 C 4.479912 5.456019 4.681404 2.472913 3.437079 21 H 5.439449 6.379249 5.656153 3.289660 4.220492 22 C 4.479808 5.455958 4.681113 2.861369 3.865719 23 H 5.439438 6.379385 5.655666 3.854818 4.890129 16 17 18 19 20 16 H 0.000000 17 C 2.190710 0.000000 18 H 2.922302 1.104720 0.000000 19 H 2.318905 1.103716 1.769649 0.000000 20 C 2.763483 2.861110 3.866031 3.276523 0.000000 21 H 3.314299 3.854804 4.890558 4.127200 1.078154 22 C 3.278760 2.472504 3.436915 2.761303 1.342067 23 H 4.129284 3.288755 4.219589 3.311257 2.161989 21 22 23 21 H 0.000000 22 C 2.161989 0.000000 23 H 2.616704 1.078146 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792639 1.302311 -0.028982 2 6 0 0.417553 0.779208 -0.850157 3 6 0 0.417797 -0.778550 -0.850831 4 6 0 -0.792774 -1.302453 -0.030041 5 1 0 0.456257 -1.229491 -1.860740 6 1 0 0.455590 1.231255 -1.859762 7 1 0 -0.818503 -2.409370 -0.041372 8 1 0 -0.818321 2.409219 -0.039383 9 8 0 1.675560 1.157835 -0.251635 10 8 0 1.675586 -1.157525 -0.251712 11 6 0 2.294406 0.000115 0.336934 12 1 0 3.349356 0.000184 0.027892 13 1 0 2.117873 0.000187 1.421607 14 6 0 -0.693335 -0.772824 1.423873 15 1 0 0.225863 -1.167297 1.893123 16 1 0 -1.539256 -1.161094 2.016900 17 6 0 -0.694169 0.771365 1.424750 18 1 0 0.223630 1.166445 1.895879 19 1 0 -1.541878 1.157810 2.016561 20 6 0 -2.021427 -0.670731 -0.659645 21 1 0 -2.801646 -1.307838 -1.044050 22 6 0 -2.021428 0.671335 -0.658914 23 1 0 -2.802038 1.308864 -1.041805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947707 1.1847945 1.0821210 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1725999424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002282 -0.000347 -0.000596 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113670909686 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320611 0.000076702 0.000163315 2 6 0.000236401 0.000063852 0.000072914 3 6 -0.000048477 -0.000121891 -0.000030523 4 6 -0.000121813 0.000005857 0.000271533 5 1 0.000029656 0.000069802 0.000043588 6 1 -0.000034158 -0.000021236 0.000006572 7 1 -0.000021143 -0.000075246 0.000010314 8 1 0.000027640 0.000041193 0.000015920 9 8 -0.000012472 -0.000012478 -0.000107856 10 8 -0.000023927 0.000026354 0.000006054 11 6 0.000010122 -0.000064684 0.000112081 12 1 0.000051594 -0.000010348 -0.000070714 13 1 -0.000021286 0.000032035 -0.000038152 14 6 -0.000028576 0.000015601 -0.000077591 15 1 -0.000014708 -0.000010450 0.000004349 16 1 -0.000001124 -0.000043504 0.000021367 17 6 -0.000024292 0.000012531 0.000066285 18 1 0.000018810 -0.000006733 -0.000004741 19 1 0.000051578 0.000005969 -0.000007771 20 6 0.000123495 0.000001837 -0.000231026 21 1 0.000007824 0.000012896 -0.000026906 22 6 0.000087134 0.000026225 -0.000192526 23 1 0.000028334 -0.000024283 -0.000006486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320611 RMS 0.000085199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283561 RMS 0.000039282 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 DE= -1.62D-05 DEPred=-1.65D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 9.1409D-01 9.4225D-02 Trust test= 9.81D-01 RLast= 3.14D-02 DXMaxT set to 5.44D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00218 0.00329 0.00805 0.01008 0.01467 Eigenvalues --- 0.02058 0.02410 0.02558 0.03118 0.03626 Eigenvalues --- 0.04096 0.04471 0.04732 0.04910 0.05083 Eigenvalues --- 0.05228 0.05317 0.05562 0.06731 0.07084 Eigenvalues --- 0.07338 0.07765 0.07964 0.08038 0.08260 Eigenvalues --- 0.08495 0.08929 0.09737 0.09870 0.10283 Eigenvalues --- 0.11446 0.11958 0.12198 0.15843 0.16009 Eigenvalues --- 0.16388 0.19073 0.20169 0.21579 0.24236 Eigenvalues --- 0.25062 0.26377 0.26800 0.28405 0.28872 Eigenvalues --- 0.29378 0.30795 0.30873 0.31306 0.31470 Eigenvalues --- 0.31605 0.35100 0.35957 0.36383 0.36844 Eigenvalues --- 0.36950 0.37185 0.37242 0.37328 0.37755 Eigenvalues --- 0.41485 0.50467 0.66118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-5.12051557D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87813 0.19147 -0.06959 Iteration 1 RMS(Cart)= 0.00033556 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93518 0.00016 -0.00001 0.00054 0.00052 2.93571 R2 2.09241 -0.00005 -0.00003 -0.00009 -0.00013 2.09228 R3 2.93056 -0.00006 0.00007 -0.00022 -0.00015 2.93041 R4 2.86894 -0.00023 -0.00017 -0.00070 -0.00086 2.86808 R5 2.94374 -0.00006 0.00025 -0.00050 -0.00024 2.94349 R6 2.09162 0.00001 -0.00010 0.00016 0.00007 2.09169 R7 2.72813 0.00009 0.00003 0.00009 0.00012 2.72825 R8 2.93587 0.00003 0.00000 0.00011 0.00011 2.93597 R9 2.09132 0.00005 -0.00008 0.00022 0.00014 2.09146 R10 2.72841 0.00001 -0.00017 0.00011 -0.00006 2.72836 R11 2.09244 -0.00007 0.00002 -0.00022 -0.00021 2.09223 R12 2.93015 0.00004 0.00006 0.00006 0.00012 2.93027 R13 2.86906 -0.00028 -0.00017 -0.00110 -0.00126 2.86780 R14 2.71864 -0.00001 0.00001 0.00005 0.00006 2.71871 R15 2.71856 0.00003 0.00011 -0.00018 -0.00007 2.71849 R16 2.07735 0.00007 0.00015 0.00002 0.00016 2.07751 R17 2.07670 0.00005 -0.00004 0.00021 0.00017 2.07688 R18 2.08790 -0.00001 -0.00001 0.00002 0.00001 2.08791 R19 2.08557 -0.00003 0.00006 -0.00013 -0.00007 2.08550 R20 2.91810 -0.00006 -0.00015 0.00004 -0.00011 2.91799 R21 2.08762 0.00001 -0.00011 0.00020 0.00010 2.08772 R22 2.08572 -0.00005 0.00009 -0.00021 -0.00013 2.08560 R23 2.03742 -0.00002 0.00005 -0.00008 -0.00003 2.03738 R24 2.53614 -0.00005 0.00001 -0.00001 0.00000 2.53614 R25 2.03740 -0.00001 0.00002 -0.00001 0.00000 2.03741 A1 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A2 1.90797 0.00002 0.00010 -0.00035 -0.00025 1.90772 A3 1.84553 -0.00003 0.00009 -0.00020 -0.00011 1.84542 A4 1.93108 0.00000 -0.00007 0.00019 0.00012 1.93120 A5 1.97448 0.00002 -0.00002 0.00005 0.00003 1.97451 A6 1.87345 -0.00001 -0.00009 0.00029 0.00020 1.87365 A7 1.91467 -0.00004 -0.00003 -0.00013 -0.00016 1.91450 A8 1.95139 -0.00001 0.00008 -0.00032 -0.00024 1.95115 A9 1.95135 0.00000 0.00007 -0.00027 -0.00020 1.95115 A10 1.99107 0.00002 -0.00009 0.00039 0.00029 1.99137 A11 1.83621 0.00002 -0.00007 0.00022 0.00015 1.83636 A12 1.81430 0.00000 0.00005 0.00014 0.00019 1.81449 A13 1.91439 0.00000 -0.00012 0.00021 0.00009 1.91448 A14 1.99092 0.00003 0.00003 0.00046 0.00050 1.99141 A15 1.83634 0.00000 0.00010 0.00003 0.00013 1.83647 A16 1.95173 -0.00004 0.00004 -0.00034 -0.00030 1.95144 A17 1.95096 0.00001 -0.00003 -0.00039 -0.00042 1.95053 A18 1.81465 0.00000 -0.00002 0.00002 0.00000 1.81464 A19 1.92817 -0.00002 0.00007 -0.00015 -0.00007 1.92809 A20 1.90734 0.00003 -0.00004 0.00001 -0.00003 1.90732 A21 1.84541 0.00000 0.00001 0.00005 0.00007 1.84548 A22 1.93109 0.00001 0.00005 0.00011 0.00016 1.93125 A23 1.97458 0.00001 -0.00023 0.00014 -0.00009 1.97449 A24 1.87404 -0.00002 0.00013 -0.00018 -0.00004 1.87400 A25 1.91070 -0.00003 -0.00003 -0.00009 -0.00012 1.91058 A26 1.91060 0.00001 -0.00013 0.00012 -0.00001 1.91059 A27 1.87039 0.00001 0.00012 0.00019 0.00031 1.87070 A28 1.87313 0.00003 0.00003 0.00013 0.00016 1.87328 A29 1.91203 0.00000 -0.00004 -0.00014 -0.00018 1.91185 A30 1.87321 0.00003 0.00006 0.00036 0.00042 1.87363 A31 1.91221 -0.00003 -0.00015 -0.00029 -0.00044 1.91177 A32 2.01711 -0.00003 0.00000 -0.00021 -0.00021 2.01690 A33 1.90672 0.00001 -0.00001 0.00013 0.00013 1.90684 A34 1.91189 0.00001 0.00012 -0.00019 -0.00007 1.91182 A35 1.91991 -0.00001 -0.00002 -0.00007 -0.00009 1.91983 A36 1.85861 0.00001 -0.00011 0.00038 0.00027 1.85888 A37 1.93611 0.00001 0.00001 -0.00002 -0.00001 1.93610 A38 1.92953 -0.00002 0.00000 -0.00022 -0.00021 1.92932 A39 1.91971 0.00000 0.00000 0.00005 0.00005 1.91976 A40 1.90719 0.00000 0.00006 -0.00017 -0.00010 1.90709 A41 1.91134 0.00000 -0.00013 0.00030 0.00017 1.91151 A42 1.93630 0.00001 0.00001 -0.00011 -0.00010 1.93621 A43 1.92927 -0.00001 -0.00003 -0.00001 -0.00004 1.92923 A44 1.85897 0.00000 0.00008 -0.00006 0.00002 1.85899 A45 2.08015 -0.00004 -0.00004 -0.00020 -0.00024 2.07991 A46 1.99969 0.00004 0.00003 0.00008 0.00012 1.99980 A47 2.20324 0.00000 0.00000 0.00012 0.00012 2.20336 A48 1.99966 0.00002 -0.00005 0.00019 0.00014 1.99980 A49 2.08015 -0.00003 0.00001 -0.00023 -0.00023 2.07992 A50 2.20325 0.00001 0.00005 0.00005 0.00009 2.20335 D1 -3.11911 0.00002 0.00019 0.00015 0.00034 -3.11877 D2 -0.89217 0.00001 0.00010 0.00032 0.00042 -0.89176 D3 1.13395 0.00001 0.00025 0.00012 0.00037 1.13433 D4 1.03509 0.00001 0.00021 0.00015 0.00035 1.03544 D5 -3.02116 0.00000 0.00012 0.00031 0.00043 -3.02073 D6 -0.99504 0.00000 0.00027 0.00012 0.00039 -0.99465 D7 -0.97683 0.00002 0.00022 0.00008 0.00030 -0.97653 D8 1.25010 0.00002 0.00013 0.00025 0.00038 1.25048 D9 -3.00696 0.00001 0.00028 0.00005 0.00034 -3.00662 D10 -1.03781 0.00000 0.00044 -0.00080 -0.00036 -1.03817 D11 1.09175 0.00000 0.00050 -0.00101 -0.00051 1.09124 D12 3.12186 0.00001 0.00056 -0.00101 -0.00045 3.12141 D13 3.11815 -0.00001 0.00041 -0.00068 -0.00027 3.11789 D14 -1.03547 0.00000 0.00047 -0.00089 -0.00042 -1.03589 D15 0.99464 0.00001 0.00054 -0.00089 -0.00036 0.99428 D16 0.95612 -0.00003 0.00055 -0.00106 -0.00051 0.95562 D17 3.08569 -0.00002 0.00061 -0.00127 -0.00066 3.08502 D18 -1.16739 -0.00002 0.00067 -0.00127 -0.00060 -1.16799 D19 1.03100 0.00001 0.00016 0.00013 0.00029 1.03130 D20 -2.12640 0.00001 0.00035 0.00029 0.00064 -2.12575 D21 -3.13971 0.00000 0.00022 0.00002 0.00024 -3.13947 D22 -0.01392 0.00000 0.00040 0.00018 0.00059 -0.01334 D23 -1.00442 0.00000 0.00005 0.00050 0.00054 -1.00388 D24 2.12137 0.00001 0.00023 0.00066 0.00089 2.12226 D25 0.00017 0.00000 -0.00039 0.00015 -0.00024 -0.00007 D26 2.20489 -0.00002 -0.00040 0.00023 -0.00017 2.20471 D27 -2.10085 -0.00001 -0.00035 0.00049 0.00014 -2.10071 D28 -2.20443 0.00003 -0.00039 0.00038 -0.00001 -2.20445 D29 0.00028 0.00000 -0.00041 0.00046 0.00005 0.00033 D30 1.97773 0.00002 -0.00036 0.00072 0.00036 1.97810 D31 2.10172 0.00000 -0.00036 -0.00011 -0.00047 2.10125 D32 -1.97675 -0.00002 -0.00038 -0.00003 -0.00041 -1.97716 D33 0.00070 -0.00001 -0.00033 0.00023 -0.00010 0.00061 D34 1.87962 0.00000 0.00020 0.00043 0.00063 1.88025 D35 -0.19758 0.00002 0.00025 0.00060 0.00084 -0.19673 D36 -2.29568 -0.00001 0.00036 0.00000 0.00036 -2.29532 D37 3.11892 -0.00001 0.00004 -0.00008 -0.00005 3.11887 D38 -1.03567 0.00000 0.00012 -0.00003 0.00009 -1.03557 D39 0.97658 -0.00001 0.00026 -0.00020 0.00006 0.97664 D40 0.89214 -0.00003 0.00005 -0.00060 -0.00055 0.89160 D41 3.02075 -0.00001 0.00014 -0.00055 -0.00041 3.02034 D42 -1.25020 -0.00003 0.00028 -0.00072 -0.00044 -1.25063 D43 -1.13439 -0.00001 0.00007 -0.00015 -0.00008 -1.13447 D44 0.99422 0.00000 0.00015 -0.00010 0.00005 0.99427 D45 3.00646 -0.00001 0.00030 -0.00027 0.00003 3.00648 D46 0.19641 -0.00001 0.00028 -0.00095 -0.00067 0.19575 D47 -1.88032 -0.00001 0.00037 -0.00101 -0.00063 -1.88095 D48 2.29455 0.00003 0.00035 -0.00041 -0.00005 2.29450 D49 -1.08975 0.00001 0.00061 -0.00069 -0.00008 -1.08983 D50 -3.11947 -0.00001 0.00067 -0.00112 -0.00044 -3.11991 D51 1.03939 0.00002 0.00060 -0.00068 -0.00007 1.03932 D52 1.03710 0.00001 0.00071 -0.00080 -0.00009 1.03701 D53 -0.99263 -0.00001 0.00077 -0.00122 -0.00045 -0.99307 D54 -3.11695 0.00002 0.00070 -0.00078 -0.00008 -3.11703 D55 -3.08354 0.00001 0.00054 -0.00067 -0.00013 -3.08367 D56 1.16992 -0.00001 0.00061 -0.00109 -0.00048 1.16943 D57 -0.95440 0.00002 0.00054 -0.00065 -0.00012 -0.95452 D58 2.12544 -0.00002 -0.00003 0.00037 0.00034 2.12577 D59 -1.03126 -0.00002 0.00004 0.00029 0.00033 -1.03093 D60 0.01295 0.00000 0.00000 0.00043 0.00044 0.01338 D61 3.13944 0.00000 0.00007 0.00036 0.00043 3.13987 D62 -2.12283 0.00000 -0.00001 0.00033 0.00032 -2.12251 D63 1.00367 0.00000 0.00006 0.00025 0.00031 1.00398 D64 0.32402 -0.00003 -0.00005 -0.00120 -0.00125 0.32277 D65 2.33141 0.00002 0.00009 -0.00063 -0.00054 2.33087 D66 -1.74921 0.00000 0.00008 -0.00089 -0.00081 -1.75002 D67 -0.32351 0.00002 -0.00016 0.00133 0.00117 -0.32234 D68 -2.33084 -0.00003 -0.00028 0.00091 0.00063 -2.33022 D69 1.74961 0.00000 -0.00023 0.00112 0.00089 1.75050 D70 -0.00108 0.00000 -0.00075 0.00099 0.00024 -0.00084 D71 -2.11326 0.00000 -0.00084 0.00123 0.00039 -2.11286 D72 2.11171 0.00000 -0.00093 0.00139 0.00046 2.11217 D73 2.11052 0.00001 -0.00076 0.00110 0.00033 2.11085 D74 -0.00167 0.00001 -0.00085 0.00134 0.00049 -0.00118 D75 -2.05988 0.00001 -0.00094 0.00150 0.00055 -2.05933 D76 -2.11486 0.00002 -0.00089 0.00142 0.00053 -2.11433 D77 2.05615 0.00001 -0.00098 0.00166 0.00068 2.05683 D78 -0.00207 0.00001 -0.00107 0.00182 0.00075 -0.00132 D79 0.00028 -0.00001 -0.00025 -0.00027 -0.00051 -0.00024 D80 -3.12420 -0.00002 -0.00045 -0.00044 -0.00089 -3.12509 D81 3.12553 -0.00002 -0.00018 -0.00035 -0.00053 3.12500 D82 0.00104 -0.00002 -0.00038 -0.00053 -0.00090 0.00014 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-6.361757D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = 0.0002 ! ! R2 R(1,8) 1.1073 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.5508 -DE/DX = -0.0001 ! ! R4 R(1,22) 1.5182 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5578 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.1068 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4437 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5536 -DE/DX = 0.0 ! ! R9 R(3,5) 1.1067 -DE/DX = 0.0001 ! ! R10 R(3,10) 1.4438 -DE/DX = 0.0 ! ! R11 R(4,7) 1.1073 -DE/DX = -0.0001 ! ! R12 R(4,14) 1.5506 -DE/DX = 0.0 ! ! R13 R(4,20) 1.5182 -DE/DX = -0.0003 ! ! R14 R(9,11) 1.4386 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4386 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0993 -DE/DX = 0.0001 ! ! R17 R(11,13) 1.0989 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.1049 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1036 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5442 -DE/DX = -0.0001 ! ! R21 R(17,18) 1.1047 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1037 -DE/DX = -0.0001 ! ! R23 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3421 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0781 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.4741 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.3187 -DE/DX = 0.0 ! ! A3 A(2,1,22) 105.7409 -DE/DX = 0.0 ! ! A4 A(8,1,17) 110.643 -DE/DX = 0.0 ! ! A5 A(8,1,22) 113.1296 -DE/DX = 0.0 ! ! A6 A(17,1,22) 107.3409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.7024 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.8064 -DE/DX = 0.0 ! ! A9 A(1,2,9) 111.8039 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.08 -DE/DX = 0.0 ! ! A11 A(3,2,9) 105.2072 -DE/DX = 0.0 ! ! A12 A(6,2,9) 103.9518 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.6863 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.0712 -DE/DX = 0.0 ! ! A15 A(2,3,10) 105.2148 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.8262 -DE/DX = 0.0 ! ! A17 A(4,3,10) 111.7816 -DE/DX = 0.0 ! ! A18 A(5,3,10) 103.9716 -DE/DX = 0.0 ! ! A19 A(3,4,7) 110.4758 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.2827 -DE/DX = 0.0 ! ! A21 A(3,4,20) 105.7344 -DE/DX = 0.0 ! ! A22 A(7,4,14) 110.6431 -DE/DX = 0.0 ! ! A23 A(7,4,20) 113.1354 -DE/DX = 0.0 ! ! A24 A(14,4,20) 107.3746 -DE/DX = 0.0 ! ! A25 A(2,9,11) 109.4751 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.4695 -DE/DX = 0.0 ! ! A27 A(9,11,10) 107.1653 -DE/DX = 0.0 ! ! A28 A(9,11,12) 107.3222 -DE/DX = 0.0 ! ! A29 A(9,11,13) 109.5511 -DE/DX = 0.0 ! ! A30 A(10,11,12) 107.3269 -DE/DX = 0.0 ! ! A31 A(10,11,13) 109.5615 -DE/DX = 0.0 ! ! A32 A(12,11,13) 115.5716 -DE/DX = 0.0 ! ! A33 A(4,14,15) 109.2469 -DE/DX = 0.0 ! ! A34 A(4,14,16) 109.5434 -DE/DX = 0.0 ! ! A35 A(4,14,17) 110.0029 -DE/DX = 0.0 ! ! A36 A(15,14,16) 106.4907 -DE/DX = 0.0 ! ! A37 A(15,14,17) 110.9308 -DE/DX = 0.0 ! ! A38 A(16,14,17) 110.554 -DE/DX = 0.0 ! ! A39 A(1,17,14) 109.9911 -DE/DX = 0.0 ! ! A40 A(1,17,18) 109.2742 -DE/DX = 0.0 ! ! A41 A(1,17,19) 109.5116 -DE/DX = 0.0 ! ! A42 A(14,17,18) 110.942 -DE/DX = 0.0 ! ! A43 A(14,17,19) 110.5393 -DE/DX = 0.0 ! ! A44 A(18,17,19) 106.5113 -DE/DX = 0.0 ! ! A45 A(4,20,21) 119.1836 -DE/DX = 0.0 ! ! A46 A(4,20,22) 114.5737 -DE/DX = 0.0 ! ! A47 A(21,20,22) 126.2363 -DE/DX = 0.0 ! ! A48 A(1,22,20) 114.5721 -DE/DX = 0.0 ! ! A49 A(1,22,23) 119.1838 -DE/DX = 0.0 ! ! A50 A(20,22,23) 126.237 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.7116 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -51.1177 -DE/DX = 0.0 ! ! D3 D(8,1,2,9) 64.9707 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 59.3061 -DE/DX = 0.0 ! ! D5 D(17,1,2,6) -173.1 -DE/DX = 0.0 ! ! D6 D(17,1,2,9) -57.0116 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -55.9684 -DE/DX = 0.0 ! ! D8 D(22,1,2,6) 71.6255 -DE/DX = 0.0 ! ! D9 D(22,1,2,9) -172.2861 -DE/DX = 0.0 ! ! D10 D(2,1,17,14) -59.4622 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) 62.5526 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 178.8695 -DE/DX = 0.0 ! ! D13 D(8,1,17,14) 178.657 -DE/DX = 0.0 ! ! D14 D(8,1,17,18) -59.3281 -DE/DX = 0.0 ! ! D15 D(8,1,17,19) 56.9887 -DE/DX = 0.0 ! ! D16 D(22,1,17,14) 54.7819 -DE/DX = 0.0 ! ! D17 D(22,1,17,18) 176.7967 -DE/DX = 0.0 ! ! D18 D(22,1,17,19) -66.8864 -DE/DX = 0.0 ! ! D19 D(2,1,22,20) 59.0721 -DE/DX = 0.0 ! ! D20 D(2,1,22,23) -121.8336 -DE/DX = 0.0 ! ! D21 D(8,1,22,20) -179.8921 -DE/DX = 0.0 ! ! D22 D(8,1,22,23) -0.7978 -DE/DX = 0.0 ! ! D23 D(17,1,22,20) -57.549 -DE/DX = 0.0 ! ! D24 D(17,1,22,23) 121.5454 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0097 -DE/DX = 0.0 ! ! D26 D(1,2,3,5) 126.3307 -DE/DX = 0.0 ! ! D27 D(1,2,3,10) -120.3698 -DE/DX = 0.0 ! ! D28 D(6,2,3,4) -126.3048 -DE/DX = 0.0 ! ! D29 D(6,2,3,5) 0.0162 -DE/DX = 0.0 ! ! D30 D(6,2,3,10) 113.3157 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) 120.4198 -DE/DX = 0.0 ! ! D32 D(9,2,3,5) -113.2592 -DE/DX = 0.0 ! ! D33 D(9,2,3,10) 0.0403 -DE/DX = 0.0 ! ! D34 D(1,2,9,11) 107.6942 -DE/DX = 0.0 ! ! D35 D(3,2,9,11) -11.3204 -DE/DX = 0.0 ! ! D36 D(6,2,9,11) -131.5325 -DE/DX = 0.0 ! ! D37 D(2,3,4,7) 178.7008 -DE/DX = 0.0 ! ! D38 D(2,3,4,14) -59.3393 -DE/DX = 0.0 ! ! D39 D(2,3,4,20) 55.9538 -DE/DX = 0.0 ! ! D40 D(5,3,4,7) 51.1161 -DE/DX = 0.0 ! ! D41 D(5,3,4,14) 173.076 -DE/DX = 0.0 ! ! D42 D(5,3,4,20) -71.6309 -DE/DX = 0.0 ! ! D43 D(10,3,4,7) -64.9956 -DE/DX = 0.0 ! ! D44 D(10,3,4,14) 56.9643 -DE/DX = 0.0 ! ! D45 D(10,3,4,20) 172.2574 -DE/DX = 0.0 ! ! D46 D(2,3,10,11) 11.2536 -DE/DX = 0.0 ! ! D47 D(4,3,10,11) -107.7344 -DE/DX = 0.0 ! ! D48 D(5,3,10,11) 131.4682 -DE/DX = 0.0 ! ! D49 D(3,4,14,15) -62.4379 -DE/DX = 0.0 ! ! D50 D(3,4,14,16) -178.7324 -DE/DX = 0.0 ! ! D51 D(3,4,14,17) 59.5529 -DE/DX = 0.0 ! ! D52 D(7,4,14,15) 59.4212 -DE/DX = 0.0 ! ! D53 D(7,4,14,16) -56.8733 -DE/DX = 0.0 ! ! D54 D(7,4,14,17) -178.588 -DE/DX = 0.0 ! ! D55 D(20,4,14,15) -176.6741 -DE/DX = 0.0 ! ! D56 D(20,4,14,16) 67.0314 -DE/DX = 0.0 ! ! D57 D(20,4,14,17) -54.6833 -DE/DX = 0.0 ! ! D58 D(3,4,20,21) 121.7785 -DE/DX = 0.0 ! ! D59 D(3,4,20,22) -59.0866 -DE/DX = 0.0 ! ! D60 D(7,4,20,21) 0.7417 -DE/DX = 0.0 ! ! D61 D(7,4,20,22) 179.8766 -DE/DX = 0.0 ! ! D62 D(14,4,20,21) -121.629 -DE/DX = 0.0 ! ! D63 D(14,4,20,22) 57.5058 -DE/DX = 0.0 ! ! D64 D(2,9,11,10) 18.5651 -DE/DX = 0.0 ! ! D65 D(2,9,11,12) 133.5802 -DE/DX = 0.0 ! ! D66 D(2,9,11,13) -100.2223 -DE/DX = 0.0 ! ! D67 D(3,10,11,9) -18.5356 -DE/DX = 0.0 ! ! D68 D(3,10,11,12) -133.5475 -DE/DX = 0.0 ! ! D69 D(3,10,11,13) 100.2452 -DE/DX = 0.0 ! ! D70 D(4,14,17,1) -0.0616 -DE/DX = 0.0 ! ! D71 D(4,14,17,18) -121.0807 -DE/DX = 0.0 ! ! D72 D(4,14,17,19) 120.9921 -DE/DX = 0.0 ! ! D73 D(15,14,17,1) 120.9237 -DE/DX = 0.0 ! ! D74 D(15,14,17,18) -0.0954 -DE/DX = 0.0 ! ! D75 D(15,14,17,19) -118.0226 -DE/DX = 0.0 ! ! D76 D(16,14,17,1) -121.1724 -DE/DX = 0.0 ! ! D77 D(16,14,17,18) 117.8085 -DE/DX = 0.0 ! ! D78 D(16,14,17,19) -0.1187 -DE/DX = 0.0 ! ! D79 D(4,20,22,1) 0.0159 -DE/DX = 0.0 ! ! D80 D(4,20,22,23) -179.0038 -DE/DX = 0.0 ! ! D81 D(21,20,22,1) 179.0795 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862633 0.042906 0.335666 2 6 0 0.680983 -0.129523 0.328826 3 6 0 1.363682 1.239782 0.621294 4 6 0 0.278481 2.332714 0.824987 5 1 0 2.084801 1.214534 1.460396 6 1 0 1.006191 -0.948483 0.998632 7 1 0 0.749384 3.307648 1.056955 8 1 0 -1.361646 -0.928269 0.151773 9 8 0 1.170397 -0.526945 -0.969904 10 8 0 2.184414 1.508769 -0.535704 11 6 0 1.855648 0.579308 -1.583363 12 1 0 2.802282 0.194076 -1.988218 13 1 0 1.191269 1.065397 -2.311372 14 6 0 -0.590610 2.436181 -0.454950 15 1 0 0.045265 2.748906 -1.302651 16 1 0 -1.348751 3.227349 -0.323459 17 6 0 -1.267910 1.079035 -0.744669 18 1 0 -0.979779 0.698666 -1.741016 19 1 0 -2.366074 1.188987 -0.756420 20 6 0 -0.616039 1.821903 1.940319 21 1 0 -0.736939 2.416698 2.831396 22 6 0 -1.204126 0.642207 1.688105 23 1 0 -1.884260 0.117007 2.339244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553232 0.000000 3 C 2.543733 1.557758 0.000000 4 C 2.604765 2.543776 1.553593 0.000000 5 H 3.365278 2.248921 1.106680 2.217399 0.000000 6 H 2.216952 1.106840 2.249152 3.365407 2.460746 7 H 3.711792 3.514114 2.200735 1.107274 2.515398 8 H 1.107254 2.200381 3.514016 3.711771 4.264047 9 O 2.482429 1.443665 2.385497 3.492104 3.126538 10 O 3.491782 2.385732 1.443814 2.482527 2.020127 11 C 3.370379 2.353454 2.353459 3.370761 3.117770 12 H 4.342222 3.158056 3.157946 4.342518 3.667295 13 H 3.502973 2.942596 2.942901 3.503715 3.879030 14 C 2.535121 2.968854 2.531586 1.550568 3.509814 15 H 3.291018 3.369156 2.777993 2.180470 3.761440 16 H 3.288075 3.976668 3.492890 2.183389 4.361518 17 C 1.550786 2.532033 2.969339 2.535125 4.015140 18 H 2.180907 2.779977 3.371220 3.292066 4.461704 19 H 2.183229 3.492962 3.976400 3.286735 4.972445 20 C 2.408433 2.843807 2.449079 1.518243 2.809583 21 H 3.446644 3.841432 3.268377 2.250291 3.359621 22 C 1.518179 2.448845 2.844085 2.408509 3.346110 23 H 2.250230 3.268491 3.842018 3.446707 4.210747 6 7 8 9 10 6 H 0.000000 7 H 4.264270 0.000000 8 H 2.514802 4.818589 0.000000 9 O 2.019849 4.357696 2.798296 0.000000 10 O 3.127377 2.798542 4.357329 2.315360 0.000000 11 C 3.118080 3.954610 3.954044 1.438645 1.438601 12 H 3.667786 4.814748 4.814303 2.054236 2.054258 13 H 3.878930 4.070452 4.069295 2.082193 2.082285 14 C 4.014801 2.200203 3.504588 3.485174 2.927007 15 H 4.459817 2.525018 4.197185 3.479633 2.588843 16 H 4.973052 2.512799 4.182724 4.567135 3.934695 17 C 3.510194 3.504575 2.200378 2.928352 3.485238 18 H 3.763356 4.198265 2.524953 2.592295 3.481546 19 H 4.361325 4.181283 2.513258 3.936575 4.567046 20 C 3.345660 2.202760 3.364265 4.144616 3.751170 21 H 4.209746 2.480240 4.331218 5.172315 4.549286 22 C 2.809122 3.364391 2.202618 3.751038 4.144690 23 H 3.359645 4.331344 2.480073 4.549293 5.172663 11 12 13 14 15 11 C 0.000000 12 H 1.099285 0.000000 13 H 1.098944 1.859837 0.000000 14 C 3.271921 4.346224 2.915552 0.000000 15 H 2.839620 3.820773 2.272674 1.104867 0.000000 16 H 4.343691 5.404003 3.882981 1.103637 1.769465 17 C 3.272576 4.346957 2.915872 1.544189 2.196416 18 H 2.842314 3.823572 2.274478 2.196447 2.333744 19 H 4.344937 5.405467 3.884307 2.190582 2.923400 20 C 4.479912 5.456019 4.681404 2.472913 3.437079 21 H 5.439449 6.379249 5.656153 3.289660 4.220492 22 C 4.479808 5.455958 4.681113 2.861369 3.865719 23 H 5.439438 6.379385 5.655666 3.854818 4.890129 16 17 18 19 20 16 H 0.000000 17 C 2.190710 0.000000 18 H 2.922302 1.104720 0.000000 19 H 2.318905 1.103716 1.769649 0.000000 20 C 2.763483 2.861110 3.866031 3.276523 0.000000 21 H 3.314299 3.854804 4.890558 4.127200 1.078154 22 C 3.278760 2.472504 3.436915 2.761303 1.342067 23 H 4.129284 3.288755 4.219589 3.311257 2.161989 21 22 23 21 H 0.000000 22 C 2.161989 0.000000 23 H 2.616704 1.078146 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792639 1.302311 -0.028982 2 6 0 0.417553 0.779208 -0.850157 3 6 0 0.417797 -0.778550 -0.850831 4 6 0 -0.792774 -1.302453 -0.030041 5 1 0 0.456257 -1.229491 -1.860740 6 1 0 0.455590 1.231255 -1.859762 7 1 0 -0.818503 -2.409370 -0.041372 8 1 0 -0.818321 2.409219 -0.039383 9 8 0 1.675560 1.157835 -0.251635 10 8 0 1.675586 -1.157525 -0.251712 11 6 0 2.294406 0.000115 0.336934 12 1 0 3.349356 0.000184 0.027892 13 1 0 2.117873 0.000187 1.421607 14 6 0 -0.693335 -0.772824 1.423873 15 1 0 0.225863 -1.167297 1.893123 16 1 0 -1.539256 -1.161094 2.016900 17 6 0 -0.694169 0.771365 1.424750 18 1 0 0.223630 1.166445 1.895879 19 1 0 -1.541878 1.157810 2.016561 20 6 0 -2.021427 -0.670731 -0.659645 21 1 0 -2.801646 -1.307838 -1.044050 22 6 0 -2.021428 0.671335 -0.658914 23 1 0 -2.802038 1.308864 -1.041805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947707 1.1847945 1.0821210 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16228 -1.10528 -1.04689 -0.97068 -0.95937 Alpha occ. eigenvalues -- -0.94984 -0.85913 -0.80711 -0.77375 -0.76127 Alpha occ. eigenvalues -- -0.66503 -0.64973 -0.63617 -0.61517 -0.56590 Alpha occ. eigenvalues -- -0.56239 -0.55607 -0.51830 -0.51803 -0.50283 Alpha occ. eigenvalues -- -0.49208 -0.48777 -0.47040 -0.46944 -0.43646 Alpha occ. eigenvalues -- -0.41413 -0.41378 -0.38133 -0.38063 -0.35627 Alpha virt. eigenvalues -- 0.02853 0.05996 0.08034 0.11109 0.12190 Alpha virt. eigenvalues -- 0.12545 0.13407 0.13942 0.14475 0.14669 Alpha virt. eigenvalues -- 0.15430 0.16557 0.17452 0.18615 0.19249 Alpha virt. eigenvalues -- 0.19610 0.20203 0.20290 0.20507 0.20906 Alpha virt. eigenvalues -- 0.22149 0.22220 0.22336 0.22458 0.23380 Alpha virt. eigenvalues -- 0.23424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122217 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897384 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.897397 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122053 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862265 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862222 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860085 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486821 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.486832 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.770443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.888600 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256746 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866121 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.256586 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859202 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.866117 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.172501 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853455 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.172494 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853452 Mulliken charges: 1 1 C -0.122217 2 C 0.102616 3 C 0.102603 4 C -0.122053 5 H 0.137735 6 H 0.137778 7 H 0.139898 8 H 0.139915 9 O -0.486821 10 O -0.486832 11 C 0.229557 12 H 0.132217 13 H 0.111400 14 C -0.256746 15 H 0.140878 16 H 0.133879 17 C -0.256586 18 H 0.140798 19 H 0.133883 20 C -0.172501 21 H 0.146545 22 C -0.172494 23 H 0.146548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017698 2 C 0.240394 3 C 0.240338 4 C 0.017845 9 O -0.486821 10 O -0.486832 11 C 0.473174 14 C 0.018011 17 C 0.018094 20 C -0.025956 22 C -0.025946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6045 Y= 0.0002 Z= 0.4197 Tot= 1.6585 N-N= 3.891725999424D+02 E-N=-7.018987706744D+02 KE=-3.769876027520D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RPM6|ZDO|C9H12O2|SMW415|11-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.8626334801,0.0429057647,0.3356663791|C,0.680983 0692,-0.1295230516,0.3288263979|C,1.3636819149,1.239781762,0.621294324 1|C,0.2784814905,2.3327140459,0.8249865535|H,2.0848006981,1.2145344548 ,1.4603960435|H,1.0061905277,-0.9484827792,0.9986322618|H,0.7493835722 ,3.30764823,1.0569547644|H,-1.3616457936,-0.9282693602,0.151772605|O,1 .1703967141,-0.5269449763,-0.9699037213|O,2.1844137378,1.5087692669,-0 .5357040158|C,1.8556479601,0.5793084653,-1.5833629561|H,2.8022820031,0 .1940755063,-1.9882178103|H,1.1912690805,1.0653970451,-2.3113720057|C, -0.590609562,2.4361814425,-0.4549497792|H,0.0452646306,2.7489060223,-1 .302650992|H,-1.3487514333,3.2273493768,-0.3234586507|C,-1.2679104987, 1.0790347074,-0.7446691921|H,-0.9797790545,0.6986660047,-1.7410157421| H,-2.3660736749,1.1889872459,-0.7564200065|C,-0.6160390182,1.821903218 8,1.9403191922|H,-0.7369388291,2.4166977422,2.8313962001|C,-1.20412617 15,0.6422066473,1.6881048229|H,-1.884260363,0.1170069484,2.3392442274| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136709|RMSD=3.418e-009|RMSF =8.520e-005|Dipole=-0.5568066,0.2223333,0.2574992|PG=C01 [X(C9H12O2)]| |@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:48:27 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8626334801,0.0429057647,0.3356663791 C,0,0.6809830692,-0.1295230516,0.3288263979 C,0,1.3636819149,1.239781762,0.6212943241 C,0,0.2784814905,2.3327140459,0.8249865535 H,0,2.0848006981,1.2145344548,1.4603960435 H,0,1.0061905277,-0.9484827792,0.9986322618 H,0,0.7493835722,3.30764823,1.0569547644 H,0,-1.3616457936,-0.9282693602,0.151772605 O,0,1.1703967141,-0.5269449763,-0.9699037213 O,0,2.1844137378,1.5087692669,-0.5357040158 C,0,1.8556479601,0.5793084653,-1.5833629561 H,0,2.8022820031,0.1940755063,-1.9882178103 H,0,1.1912690805,1.0653970451,-2.3113720057 C,0,-0.590609562,2.4361814425,-0.4549497792 H,0,0.0452646306,2.7489060223,-1.302650992 H,0,-1.3487514333,3.2273493768,-0.3234586507 C,0,-1.2679104987,1.0790347074,-0.7446691921 H,0,-0.9797790545,0.6986660047,-1.7410157421 H,0,-2.3660736749,1.1889872459,-0.7564200065 C,0,-0.6160390182,1.8219032188,1.9403191922 H,0,-0.7369388291,2.4166977422,2.8313962001 C,0,-1.2041261715,0.6422066473,1.6881048229 H,0,-1.884260363,0.1170069484,2.3392442274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1073 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5508 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.5182 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5578 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1068 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4437 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5536 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.1067 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.4438 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.1073 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.5506 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.5182 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4386 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4386 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0993 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1049 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1036 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5442 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1047 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1037 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0782 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3421 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0781 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.4741 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.3187 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 105.7409 calculate D2E/DX2 analytically ! ! A4 A(8,1,17) 110.643 calculate D2E/DX2 analytically ! ! A5 A(8,1,22) 113.1296 calculate D2E/DX2 analytically ! ! A6 A(17,1,22) 107.3409 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.7024 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 111.8064 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 111.8039 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 114.08 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 105.2072 calculate D2E/DX2 analytically ! ! A12 A(6,2,9) 103.9518 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.6863 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 114.0712 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 105.2148 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.8262 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 111.7816 calculate D2E/DX2 analytically ! ! A18 A(5,3,10) 103.9716 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 110.4758 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.2827 calculate D2E/DX2 analytically ! ! A21 A(3,4,20) 105.7344 calculate D2E/DX2 analytically ! ! A22 A(7,4,14) 110.6431 calculate D2E/DX2 analytically ! ! A23 A(7,4,20) 113.1354 calculate D2E/DX2 analytically ! ! A24 A(14,4,20) 107.3746 calculate D2E/DX2 analytically ! ! A25 A(2,9,11) 109.4751 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4695 calculate D2E/DX2 analytically ! ! A27 A(9,11,10) 107.1653 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 107.3222 calculate D2E/DX2 analytically ! ! A29 A(9,11,13) 109.5511 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 107.3269 calculate D2E/DX2 analytically ! ! A31 A(10,11,13) 109.5615 calculate D2E/DX2 analytically ! ! A32 A(12,11,13) 115.5716 calculate D2E/DX2 analytically ! ! A33 A(4,14,15) 109.2469 calculate D2E/DX2 analytically ! ! A34 A(4,14,16) 109.5434 calculate D2E/DX2 analytically ! ! A35 A(4,14,17) 110.0029 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 106.4907 calculate D2E/DX2 analytically ! ! A37 A(15,14,17) 110.9308 calculate D2E/DX2 analytically ! ! A38 A(16,14,17) 110.554 calculate D2E/DX2 analytically ! ! A39 A(1,17,14) 109.9911 calculate D2E/DX2 analytically ! ! A40 A(1,17,18) 109.2742 calculate D2E/DX2 analytically ! ! A41 A(1,17,19) 109.5116 calculate D2E/DX2 analytically ! ! A42 A(14,17,18) 110.942 calculate D2E/DX2 analytically ! ! A43 A(14,17,19) 110.5393 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 106.5113 calculate D2E/DX2 analytically ! ! A45 A(4,20,21) 119.1836 calculate D2E/DX2 analytically ! ! A46 A(4,20,22) 114.5737 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 126.2363 calculate D2E/DX2 analytically ! ! A48 A(1,22,20) 114.5721 calculate D2E/DX2 analytically ! ! A49 A(1,22,23) 119.1838 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 126.237 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -178.7116 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -51.1177 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,9) 64.9707 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 59.3061 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,6) -173.1 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,9) -57.0116 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -55.9684 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,6) 71.6255 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,9) -172.2861 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,14) -59.4622 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) 62.5526 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 178.8695 calculate D2E/DX2 analytically ! ! D13 D(8,1,17,14) 178.657 calculate D2E/DX2 analytically ! ! D14 D(8,1,17,18) -59.3281 calculate D2E/DX2 analytically ! ! D15 D(8,1,17,19) 56.9887 calculate D2E/DX2 analytically ! ! D16 D(22,1,17,14) 54.7819 calculate D2E/DX2 analytically ! ! D17 D(22,1,17,18) 176.7967 calculate D2E/DX2 analytically ! ! D18 D(22,1,17,19) -66.8864 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,20) 59.0721 calculate D2E/DX2 analytically ! ! D20 D(2,1,22,23) -121.8336 calculate D2E/DX2 analytically ! ! D21 D(8,1,22,20) -179.8921 calculate D2E/DX2 analytically ! ! D22 D(8,1,22,23) -0.7978 calculate D2E/DX2 analytically ! ! D23 D(17,1,22,20) -57.549 calculate D2E/DX2 analytically ! ! D24 D(17,1,22,23) 121.5454 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0097 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,5) 126.3307 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,10) -120.3698 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,4) -126.3048 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,5) 0.0162 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,10) 113.3157 calculate D2E/DX2 analytically ! ! D31 D(9,2,3,4) 120.4198 calculate D2E/DX2 analytically ! ! D32 D(9,2,3,5) -113.2592 calculate D2E/DX2 analytically ! ! D33 D(9,2,3,10) 0.0403 calculate D2E/DX2 analytically ! ! D34 D(1,2,9,11) 107.6942 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,11) -11.3204 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,11) -131.5325 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,7) 178.7008 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,14) -59.3393 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,20) 55.9538 calculate D2E/DX2 analytically ! ! D40 D(5,3,4,7) 51.1161 calculate D2E/DX2 analytically ! ! D41 D(5,3,4,14) 173.076 calculate D2E/DX2 analytically ! ! D42 D(5,3,4,20) -71.6309 calculate D2E/DX2 analytically ! ! D43 D(10,3,4,7) -64.9956 calculate D2E/DX2 analytically ! ! D44 D(10,3,4,14) 56.9643 calculate D2E/DX2 analytically ! ! D45 D(10,3,4,20) 172.2574 calculate D2E/DX2 analytically ! ! D46 D(2,3,10,11) 11.2536 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) -107.7344 calculate D2E/DX2 analytically ! ! D48 D(5,3,10,11) 131.4682 calculate D2E/DX2 analytically ! ! D49 D(3,4,14,15) -62.4379 calculate D2E/DX2 analytically ! ! D50 D(3,4,14,16) -178.7324 calculate D2E/DX2 analytically ! ! D51 D(3,4,14,17) 59.5529 calculate D2E/DX2 analytically ! ! D52 D(7,4,14,15) 59.4212 calculate D2E/DX2 analytically ! ! D53 D(7,4,14,16) -56.8733 calculate D2E/DX2 analytically ! ! D54 D(7,4,14,17) -178.588 calculate D2E/DX2 analytically ! ! D55 D(20,4,14,15) -176.6741 calculate D2E/DX2 analytically ! ! D56 D(20,4,14,16) 67.0314 calculate D2E/DX2 analytically ! ! D57 D(20,4,14,17) -54.6833 calculate D2E/DX2 analytically ! ! D58 D(3,4,20,21) 121.7785 calculate D2E/DX2 analytically ! ! D59 D(3,4,20,22) -59.0866 calculate D2E/DX2 analytically ! ! D60 D(7,4,20,21) 0.7417 calculate D2E/DX2 analytically ! ! D61 D(7,4,20,22) 179.8766 calculate D2E/DX2 analytically ! ! D62 D(14,4,20,21) -121.629 calculate D2E/DX2 analytically ! ! D63 D(14,4,20,22) 57.5058 calculate D2E/DX2 analytically ! ! D64 D(2,9,11,10) 18.5651 calculate D2E/DX2 analytically ! ! D65 D(2,9,11,12) 133.5802 calculate D2E/DX2 analytically ! ! D66 D(2,9,11,13) -100.2223 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,9) -18.5356 calculate D2E/DX2 analytically ! ! D68 D(3,10,11,12) -133.5475 calculate D2E/DX2 analytically ! ! D69 D(3,10,11,13) 100.2452 calculate D2E/DX2 analytically ! ! D70 D(4,14,17,1) -0.0616 calculate D2E/DX2 analytically ! ! D71 D(4,14,17,18) -121.0807 calculate D2E/DX2 analytically ! ! D72 D(4,14,17,19) 120.9921 calculate D2E/DX2 analytically ! ! D73 D(15,14,17,1) 120.9237 calculate D2E/DX2 analytically ! ! D74 D(15,14,17,18) -0.0954 calculate D2E/DX2 analytically ! ! D75 D(15,14,17,19) -118.0226 calculate D2E/DX2 analytically ! ! D76 D(16,14,17,1) -121.1724 calculate D2E/DX2 analytically ! ! D77 D(16,14,17,18) 117.8085 calculate D2E/DX2 analytically ! ! D78 D(16,14,17,19) -0.1187 calculate D2E/DX2 analytically ! ! D79 D(4,20,22,1) 0.0159 calculate D2E/DX2 analytically ! ! D80 D(4,20,22,23) -179.0038 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,1) 179.0795 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0598 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 -0.862633 0.042906 0.335666 2 6 0 0.680983 -0.129523 0.328826 3 6 0 1.363682 1.239782 0.621294 4 6 0 0.278481 2.332714 0.824987 5 1 0 2.084801 1.214534 1.460396 6 1 0 1.006191 -0.948483 0.998632 7 1 0 0.749384 3.307648 1.056955 8 1 0 -1.361646 -0.928269 0.151773 9 8 0 1.170397 -0.526945 -0.969904 10 8 0 2.184414 1.508769 -0.535704 11 6 0 1.855648 0.579308 -1.583363 12 1 0 2.802282 0.194076 -1.988218 13 1 0 1.191269 1.065397 -2.311372 14 6 0 -0.590610 2.436181 -0.454950 15 1 0 0.045265 2.748906 -1.302651 16 1 0 -1.348751 3.227349 -0.323459 17 6 0 -1.267910 1.079035 -0.744669 18 1 0 -0.979779 0.698666 -1.741016 19 1 0 -2.366074 1.188987 -0.756420 20 6 0 -0.616039 1.821903 1.940319 21 1 0 -0.736939 2.416698 2.831396 22 6 0 -1.204126 0.642207 1.688105 23 1 0 -1.884260 0.117007 2.339244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553232 0.000000 3 C 2.543733 1.557758 0.000000 4 C 2.604765 2.543776 1.553593 0.000000 5 H 3.365278 2.248921 1.106680 2.217399 0.000000 6 H 2.216952 1.106840 2.249152 3.365407 2.460746 7 H 3.711792 3.514114 2.200735 1.107274 2.515398 8 H 1.107254 2.200381 3.514016 3.711771 4.264047 9 O 2.482429 1.443665 2.385497 3.492104 3.126538 10 O 3.491782 2.385732 1.443814 2.482527 2.020127 11 C 3.370379 2.353454 2.353459 3.370761 3.117770 12 H 4.342222 3.158056 3.157946 4.342518 3.667295 13 H 3.502973 2.942596 2.942901 3.503715 3.879030 14 C 2.535121 2.968854 2.531586 1.550568 3.509814 15 H 3.291018 3.369156 2.777993 2.180470 3.761440 16 H 3.288075 3.976668 3.492890 2.183389 4.361518 17 C 1.550786 2.532033 2.969339 2.535125 4.015140 18 H 2.180907 2.779977 3.371220 3.292066 4.461704 19 H 2.183229 3.492962 3.976400 3.286735 4.972445 20 C 2.408433 2.843807 2.449079 1.518243 2.809583 21 H 3.446644 3.841432 3.268377 2.250291 3.359621 22 C 1.518179 2.448845 2.844085 2.408509 3.346110 23 H 2.250230 3.268491 3.842018 3.446707 4.210747 6 7 8 9 10 6 H 0.000000 7 H 4.264270 0.000000 8 H 2.514802 4.818589 0.000000 9 O 2.019849 4.357696 2.798296 0.000000 10 O 3.127377 2.798542 4.357329 2.315360 0.000000 11 C 3.118080 3.954610 3.954044 1.438645 1.438601 12 H 3.667786 4.814748 4.814303 2.054236 2.054258 13 H 3.878930 4.070452 4.069295 2.082193 2.082285 14 C 4.014801 2.200203 3.504588 3.485174 2.927007 15 H 4.459817 2.525018 4.197185 3.479633 2.588843 16 H 4.973052 2.512799 4.182724 4.567135 3.934695 17 C 3.510194 3.504575 2.200378 2.928352 3.485238 18 H 3.763356 4.198265 2.524953 2.592295 3.481546 19 H 4.361325 4.181283 2.513258 3.936575 4.567046 20 C 3.345660 2.202760 3.364265 4.144616 3.751170 21 H 4.209746 2.480240 4.331218 5.172315 4.549286 22 C 2.809122 3.364391 2.202618 3.751038 4.144690 23 H 3.359645 4.331344 2.480073 4.549293 5.172663 11 12 13 14 15 11 C 0.000000 12 H 1.099285 0.000000 13 H 1.098944 1.859837 0.000000 14 C 3.271921 4.346224 2.915552 0.000000 15 H 2.839620 3.820773 2.272674 1.104867 0.000000 16 H 4.343691 5.404003 3.882981 1.103637 1.769465 17 C 3.272576 4.346957 2.915872 1.544189 2.196416 18 H 2.842314 3.823572 2.274478 2.196447 2.333744 19 H 4.344937 5.405467 3.884307 2.190582 2.923400 20 C 4.479912 5.456019 4.681404 2.472913 3.437079 21 H 5.439449 6.379249 5.656153 3.289660 4.220492 22 C 4.479808 5.455958 4.681113 2.861369 3.865719 23 H 5.439438 6.379385 5.655666 3.854818 4.890129 16 17 18 19 20 16 H 0.000000 17 C 2.190710 0.000000 18 H 2.922302 1.104720 0.000000 19 H 2.318905 1.103716 1.769649 0.000000 20 C 2.763483 2.861110 3.866031 3.276523 0.000000 21 H 3.314299 3.854804 4.890558 4.127200 1.078154 22 C 3.278760 2.472504 3.436915 2.761303 1.342067 23 H 4.129284 3.288755 4.219589 3.311257 2.161989 21 22 23 21 H 0.000000 22 C 2.161989 0.000000 23 H 2.616704 1.078146 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792639 1.302311 -0.028982 2 6 0 0.417553 0.779208 -0.850157 3 6 0 0.417797 -0.778550 -0.850831 4 6 0 -0.792774 -1.302453 -0.030041 5 1 0 0.456257 -1.229491 -1.860740 6 1 0 0.455590 1.231255 -1.859762 7 1 0 -0.818503 -2.409370 -0.041372 8 1 0 -0.818321 2.409219 -0.039383 9 8 0 1.675560 1.157835 -0.251635 10 8 0 1.675586 -1.157525 -0.251712 11 6 0 2.294406 0.000115 0.336934 12 1 0 3.349356 0.000184 0.027892 13 1 0 2.117873 0.000187 1.421607 14 6 0 -0.693335 -0.772824 1.423873 15 1 0 0.225863 -1.167297 1.893123 16 1 0 -1.539256 -1.161094 2.016900 17 6 0 -0.694169 0.771365 1.424750 18 1 0 0.223630 1.166445 1.895879 19 1 0 -1.541878 1.157810 2.016561 20 6 0 -2.021427 -0.670731 -0.659645 21 1 0 -2.801646 -1.307838 -1.044050 22 6 0 -2.021428 0.671335 -0.658914 23 1 0 -2.802038 1.308864 -1.041805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947707 1.1847945 1.0821210 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1725999424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Exo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113670909686 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.04D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16228 -1.10528 -1.04689 -0.97068 -0.95937 Alpha occ. eigenvalues -- -0.94984 -0.85913 -0.80711 -0.77375 -0.76127 Alpha occ. eigenvalues -- -0.66503 -0.64973 -0.63617 -0.61517 -0.56590 Alpha occ. eigenvalues -- -0.56239 -0.55607 -0.51830 -0.51803 -0.50283 Alpha occ. eigenvalues -- -0.49208 -0.48777 -0.47040 -0.46944 -0.43646 Alpha occ. eigenvalues -- -0.41413 -0.41378 -0.38133 -0.38063 -0.35627 Alpha virt. eigenvalues -- 0.02853 0.05996 0.08034 0.11109 0.12190 Alpha virt. eigenvalues -- 0.12545 0.13407 0.13942 0.14475 0.14669 Alpha virt. eigenvalues -- 0.15430 0.16557 0.17452 0.18615 0.19249 Alpha virt. eigenvalues -- 0.19610 0.20203 0.20290 0.20507 0.20906 Alpha virt. eigenvalues -- 0.22149 0.22220 0.22336 0.22458 0.23380 Alpha virt. eigenvalues -- 0.23424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122217 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897384 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.897397 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122053 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862265 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862222 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860085 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486821 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.486832 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.770443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.888600 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256746 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866121 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.256586 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859202 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.866117 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.172501 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853455 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.172494 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853452 Mulliken charges: 1 1 C -0.122217 2 C 0.102616 3 C 0.102603 4 C -0.122053 5 H 0.137735 6 H 0.137778 7 H 0.139898 8 H 0.139915 9 O -0.486821 10 O -0.486832 11 C 0.229557 12 H 0.132217 13 H 0.111400 14 C -0.256746 15 H 0.140878 16 H 0.133879 17 C -0.256586 18 H 0.140798 19 H 0.133883 20 C -0.172501 21 H 0.146545 22 C -0.172494 23 H 0.146548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017698 2 C 0.240394 3 C 0.240338 4 C 0.017845 9 O -0.486821 10 O -0.486832 11 C 0.473174 14 C 0.018011 17 C 0.018094 20 C -0.025956 22 C -0.025946 APT charges: 1 1 C -0.125367 2 C 0.263478 3 C 0.263386 4 C -0.124976 5 H 0.093334 6 H 0.093407 7 H 0.124162 8 H 0.124200 9 O -0.647334 10 O -0.647404 11 C 0.477903 12 H 0.104577 13 H 0.041648 14 C -0.254733 15 H 0.132308 16 H 0.127484 17 C -0.254473 18 H 0.132219 19 H 0.127438 20 C -0.194498 21 H 0.168820 22 C -0.194431 23 H 0.168822 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001167 2 C 0.356886 3 C 0.356721 4 C -0.000814 9 O -0.647334 10 O -0.647404 11 C 0.624128 14 C 0.005059 17 C 0.005183 20 C -0.025678 22 C -0.025609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6045 Y= 0.0002 Z= 0.4197 Tot= 1.6585 N-N= 3.891725999424D+02 E-N=-7.018987706798D+02 KE=-3.769876027483D+01 Exact polarizability: 71.184 -0.003 75.894 6.271 0.004 53.329 Approx polarizability: 51.218 -0.003 61.843 7.420 0.004 38.404 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3309 -0.1008 -0.0025 0.8614 3.5447 5.5030 Low frequencies --- 103.9673 155.9612 226.4653 Diagonal vibrational polarizability: 13.9780933 5.5611308 18.8554945 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 -- 103.9666 155.9610 226.4652 Red. masses -- 5.0777 2.3776 4.3399 Frc consts -- 0.0323 0.0341 0.1311 IR Inten -- 0.1673 15.2415 7.4698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 2 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.08 3 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.01 0.00 -0.08 4 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 5 1 -0.19 0.09 -0.08 0.02 0.01 0.04 0.14 -0.02 -0.06 6 1 0.19 0.09 0.08 0.02 -0.01 0.04 0.14 0.02 -0.06 7 1 0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 -0.12 8 1 -0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 -0.12 9 8 -0.06 -0.04 0.29 -0.03 0.03 0.10 -0.12 0.02 0.18 10 8 0.06 -0.04 -0.29 -0.03 -0.03 0.10 -0.11 -0.01 0.18 11 6 0.00 -0.16 0.00 0.20 0.00 -0.21 -0.05 0.00 0.07 12 1 0.00 -0.05 0.00 0.07 0.00 -0.64 -0.08 0.00 -0.06 13 1 0.00 -0.42 0.00 0.65 0.00 -0.13 0.11 0.00 0.10 14 6 0.08 0.14 0.04 -0.05 0.00 0.00 0.20 0.00 -0.12 15 1 0.13 0.26 0.03 -0.05 0.01 0.01 0.27 -0.02 -0.26 16 1 0.14 0.10 0.10 -0.05 0.00 -0.01 0.29 0.01 0.01 17 6 -0.08 0.14 -0.04 -0.05 0.00 0.00 0.22 0.00 -0.12 18 1 -0.13 0.26 -0.03 -0.05 -0.01 0.01 0.32 -0.01 -0.29 19 1 -0.14 0.10 -0.10 -0.05 0.00 -0.01 0.34 0.02 0.04 20 6 0.02 -0.07 0.06 0.00 0.00 -0.04 -0.08 0.00 0.05 21 1 0.04 -0.14 0.12 0.01 0.00 -0.07 -0.14 0.00 0.17 22 6 -0.02 -0.07 -0.06 0.00 0.00 -0.04 -0.08 0.00 0.05 23 1 -0.04 -0.14 -0.12 0.01 0.00 -0.07 -0.14 -0.01 0.17 4 5 6 A A A Frequencies -- 230.8730 332.7613 349.6107 Red. masses -- 1.8296 4.4795 2.8159 Frc consts -- 0.0575 0.2922 0.2028 IR Inten -- 0.2417 0.6274 2.4402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.08 0.02 0.02 0.03 0.00 -0.09 2 6 0.00 0.00 0.01 0.04 0.20 0.06 0.08 -0.01 -0.02 3 6 0.00 0.00 -0.02 -0.04 0.20 -0.06 0.08 0.01 -0.02 4 6 0.00 0.01 -0.02 0.08 0.02 -0.02 0.03 0.00 -0.09 5 1 0.03 0.01 -0.02 -0.03 0.33 -0.12 0.12 0.00 -0.02 6 1 -0.02 0.02 0.01 0.03 0.33 0.12 0.12 0.00 -0.02 7 1 -0.03 0.01 -0.03 0.31 0.01 0.00 0.06 0.00 -0.14 8 1 0.03 0.01 0.02 -0.31 0.01 0.00 0.06 0.00 -0.14 9 8 0.04 -0.02 -0.05 0.20 -0.03 -0.09 0.08 -0.01 0.01 10 8 -0.04 -0.02 0.06 -0.20 -0.03 0.09 0.08 0.01 0.01 11 6 0.00 -0.02 0.00 0.00 -0.11 0.00 0.08 0.00 0.02 12 1 0.00 -0.06 0.00 0.00 -0.30 0.00 0.09 0.00 0.04 13 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.06 0.00 0.02 14 6 0.17 -0.01 -0.02 -0.02 0.05 -0.01 -0.12 0.00 -0.07 15 1 0.37 0.18 -0.24 -0.09 0.01 0.08 -0.18 0.00 0.05 16 1 0.41 -0.22 0.16 -0.10 0.07 -0.11 -0.20 0.00 -0.19 17 6 -0.16 -0.01 0.02 0.02 0.05 0.01 -0.12 0.00 -0.07 18 1 -0.36 0.18 0.23 0.09 0.01 -0.08 -0.18 0.00 0.05 19 1 -0.39 -0.22 -0.16 0.10 0.07 0.11 -0.20 0.00 -0.19 20 6 -0.01 0.03 0.03 0.02 -0.17 -0.01 -0.11 0.00 0.16 21 1 -0.03 0.04 0.05 0.08 -0.22 -0.02 -0.25 0.00 0.45 22 6 0.01 0.03 -0.02 -0.02 -0.17 0.01 -0.10 0.00 0.16 23 1 0.02 0.04 -0.04 -0.08 -0.22 0.02 -0.25 0.00 0.45 7 8 9 A A A Frequencies -- 371.8466 457.2261 534.4973 Red. masses -- 3.4006 4.1085 3.2036 Frc consts -- 0.2770 0.5060 0.5392 IR Inten -- 0.6542 2.3373 0.0194 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.06 0.17 0.03 0.01 0.14 -0.06 -0.06 2 6 0.08 0.06 -0.03 0.00 0.00 -0.16 0.12 -0.01 -0.05 3 6 -0.08 0.06 0.03 0.00 0.00 -0.16 -0.12 -0.01 0.05 4 6 -0.07 -0.03 0.06 0.17 -0.03 0.01 -0.14 -0.06 0.06 5 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 -0.21 -0.07 0.07 6 1 0.14 0.05 -0.03 0.00 0.03 -0.14 0.21 -0.07 -0.07 7 1 -0.02 -0.03 -0.05 0.25 -0.03 0.04 -0.14 -0.06 0.11 8 1 0.02 -0.03 0.05 0.25 0.03 0.04 0.14 -0.06 -0.11 9 8 0.05 0.08 0.04 -0.15 0.04 0.04 0.08 0.10 0.05 10 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 -0.08 0.10 -0.05 11 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 0.04 0.00 12 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 -0.09 0.00 13 1 0.00 0.02 0.00 -0.04 0.00 -0.04 0.00 0.01 0.00 14 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 0.03 15 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 0.11 0.05 -0.13 16 1 -0.01 -0.09 0.10 -0.25 0.03 -0.19 0.13 0.01 0.22 17 6 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 18 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 -0.11 0.05 0.13 19 1 0.01 -0.09 -0.10 -0.25 -0.02 -0.19 -0.13 0.01 -0.22 20 6 -0.12 -0.01 0.20 0.17 0.00 0.09 -0.02 -0.07 -0.15 21 1 -0.29 0.02 0.49 0.13 0.02 0.13 0.07 0.01 -0.46 22 6 0.12 -0.01 -0.20 0.17 0.00 0.09 0.02 -0.07 0.15 23 1 0.29 0.02 -0.49 0.13 -0.02 0.13 -0.07 0.01 0.46 10 11 12 A A A Frequencies -- 570.4965 622.2646 691.0055 Red. masses -- 4.4244 6.3780 7.2607 Frc consts -- 0.8484 1.4551 2.0427 IR Inten -- 0.1532 3.0276 0.0223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 -0.15 -0.02 0.35 -0.02 0.00 -0.04 -0.02 2 6 0.00 0.07 -0.09 -0.10 0.04 0.19 0.13 0.07 0.12 3 6 0.00 0.07 0.09 -0.10 -0.04 0.19 0.13 -0.07 0.12 4 6 0.09 0.05 0.15 -0.02 -0.35 -0.02 0.00 0.04 -0.02 5 1 -0.11 0.02 0.10 -0.09 0.20 0.07 -0.06 0.17 0.00 6 1 0.11 0.02 -0.10 -0.09 -0.20 0.07 -0.06 -0.17 0.00 7 1 0.04 0.05 0.00 -0.08 -0.33 -0.06 -0.06 0.04 -0.03 8 1 -0.04 0.05 0.00 -0.08 0.33 -0.06 -0.06 -0.04 -0.03 9 8 0.01 -0.03 -0.01 0.00 0.00 -0.02 0.05 0.38 0.02 10 8 -0.01 -0.03 0.01 0.00 0.00 -0.02 0.05 -0.38 0.02 11 6 0.00 -0.06 0.00 -0.02 0.00 -0.02 -0.23 0.00 -0.20 12 1 0.00 -0.06 0.00 -0.02 0.00 -0.01 -0.18 0.00 0.04 13 1 0.00 -0.04 0.00 -0.03 0.00 -0.02 -0.57 0.00 -0.24 14 6 0.03 -0.17 0.18 -0.01 -0.04 -0.20 0.01 0.00 0.00 15 1 -0.01 -0.11 0.28 0.03 0.09 -0.16 0.02 -0.01 -0.03 16 1 0.01 -0.14 0.17 0.03 0.07 -0.07 0.03 -0.01 0.02 17 6 -0.03 -0.17 -0.18 -0.01 0.04 -0.20 0.01 0.00 0.00 18 1 0.01 -0.11 -0.28 0.03 -0.09 -0.16 0.02 0.01 -0.03 19 1 -0.01 -0.14 -0.17 0.03 -0.07 -0.07 0.03 0.01 0.02 20 6 0.18 0.12 -0.02 0.16 -0.01 0.08 -0.04 0.00 -0.02 21 1 0.37 0.00 -0.21 -0.01 0.17 0.09 -0.07 -0.03 0.10 22 6 -0.18 0.12 0.02 0.16 0.01 0.08 -0.04 0.00 -0.02 23 1 -0.37 0.00 0.21 -0.01 -0.17 0.09 -0.07 0.03 0.10 13 14 15 A A A Frequencies -- 748.8614 793.7420 826.9816 Red. masses -- 5.6971 1.2883 1.5237 Frc consts -- 1.8824 0.4782 0.6140 IR Inten -- 0.9703 19.0903 58.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 2 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 3 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 4 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 5 1 0.05 0.18 0.21 -0.02 0.04 0.01 0.05 -0.08 -0.02 6 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 7 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 8 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 9 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 10 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 11 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 13 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 15 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 16 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 17 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 18 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 19 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 20 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 21 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 22 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 23 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 16 17 18 A A A Frequencies -- 895.0534 907.3132 924.3077 Red. masses -- 3.4183 2.5144 2.9598 Frc consts -- 1.6135 1.2195 1.4898 IR Inten -- 22.4338 19.2007 13.5956 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 2 6 -0.04 -0.03 0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 3 6 0.04 -0.03 -0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 4 6 -0.03 0.06 0.02 0.09 0.11 -0.02 0.02 0.25 0.00 5 1 0.10 0.23 -0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 6 1 -0.10 0.23 0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 7 1 -0.01 0.07 0.07 0.32 0.09 -0.18 0.03 0.21 0.06 8 1 0.01 0.07 -0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 9 8 -0.02 -0.05 -0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 10 8 0.02 -0.05 0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 11 6 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 13 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 14 6 0.00 -0.03 0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 15 1 -0.01 0.01 0.20 0.07 0.15 -0.09 -0.04 -0.17 0.02 16 1 0.02 0.06 0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 17 6 0.00 -0.03 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 18 1 0.01 0.01 -0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.02 19 1 -0.02 0.06 -0.25 0.06 0.16 -0.08 0.03 -0.20 0.18 20 6 -0.11 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 21 1 -0.09 0.09 -0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 22 6 0.11 -0.03 0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 23 1 0.09 0.09 0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 19 20 21 A A A Frequencies -- 955.4833 965.1097 969.1888 Red. masses -- 1.5824 1.8183 2.3863 Frc consts -- 0.8512 0.9979 1.3206 IR Inten -- 0.2091 0.7047 8.4678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 0.04 -0.02 0.01 -0.08 0.09 2 6 0.02 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.07 0.01 3 6 -0.02 0.01 0.03 -0.01 -0.01 -0.03 -0.01 -0.07 0.01 4 6 0.01 -0.02 0.00 -0.03 0.04 0.02 0.01 0.08 0.09 5 1 -0.01 -0.01 0.03 -0.11 0.03 -0.04 -0.11 -0.29 0.12 6 1 0.01 -0.01 -0.03 0.11 0.02 0.04 -0.10 0.29 0.12 7 1 0.00 -0.02 -0.02 0.00 0.03 0.02 -0.08 0.07 0.46 8 1 0.00 -0.02 0.02 0.00 0.03 -0.03 -0.08 -0.07 0.46 9 8 -0.01 0.00 0.00 0.01 -0.04 0.00 0.01 -0.01 0.00 10 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.01 0.01 0.00 11 6 0.00 -0.02 0.00 0.00 0.08 0.00 -0.03 0.00 0.01 12 1 0.00 -0.01 0.00 0.00 0.22 0.00 -0.05 0.00 -0.10 13 1 0.00 0.04 0.00 0.00 -0.06 0.00 0.09 0.00 0.03 14 6 0.08 0.01 -0.03 -0.10 0.00 -0.06 -0.01 0.14 -0.15 15 1 -0.07 0.02 0.23 0.07 -0.11 -0.40 0.00 0.17 -0.10 16 1 -0.11 -0.01 -0.27 0.10 -0.03 0.18 -0.01 0.15 -0.09 17 6 -0.08 0.01 0.03 0.10 0.00 0.06 -0.01 -0.14 -0.15 18 1 0.07 0.02 -0.23 -0.07 -0.11 0.40 0.00 -0.17 -0.09 19 1 0.11 -0.01 0.27 -0.10 -0.03 -0.18 -0.01 -0.15 -0.09 20 6 -0.09 0.01 0.10 0.04 -0.01 0.11 0.02 0.00 0.01 21 1 0.18 0.07 -0.54 0.34 -0.18 -0.23 0.06 -0.10 0.11 22 6 0.09 0.01 -0.10 -0.04 -0.01 -0.12 0.02 0.00 0.01 23 1 -0.18 0.06 0.54 -0.34 -0.18 0.23 0.06 0.09 0.12 22 23 24 A A A Frequencies -- 991.8463 994.6196 1035.4217 Red. masses -- 1.5938 1.8495 2.0464 Frc consts -- 0.9238 1.0780 1.2926 IR Inten -- 3.7713 44.7705 5.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.02 0.04 0.09 0.04 2 6 -0.05 -0.05 -0.02 -0.08 0.00 0.02 -0.05 -0.03 -0.05 3 6 -0.05 0.05 -0.02 0.08 0.00 -0.01 -0.05 0.03 -0.05 4 6 0.00 0.00 0.02 0.00 -0.01 -0.02 0.04 -0.09 0.04 5 1 -0.06 0.00 0.00 0.36 -0.09 0.03 -0.11 0.23 -0.14 6 1 -0.07 0.00 0.00 -0.35 -0.09 -0.03 -0.11 -0.23 -0.14 7 1 0.11 0.00 0.07 0.02 0.00 -0.08 0.38 -0.09 0.26 8 1 0.11 0.00 0.08 -0.02 0.00 0.08 0.38 0.09 0.26 9 8 -0.02 0.01 0.04 -0.02 0.08 0.00 0.03 0.07 0.00 10 8 -0.02 -0.01 0.04 0.02 0.08 0.00 0.03 -0.07 0.00 11 6 0.15 0.00 -0.11 0.00 -0.16 0.00 0.03 0.00 0.11 12 1 0.31 0.00 0.66 0.00 -0.61 -0.01 -0.02 0.00 -0.10 13 1 -0.57 0.00 -0.17 0.01 0.18 0.00 0.27 0.00 0.11 14 6 0.00 0.02 -0.02 -0.06 0.01 0.05 0.01 0.04 0.01 15 1 0.00 0.02 0.00 0.05 0.03 -0.12 0.02 0.23 0.17 16 1 -0.01 0.05 -0.01 0.08 0.06 0.24 0.02 -0.04 -0.02 17 6 0.00 -0.02 -0.02 0.06 0.01 -0.05 0.01 -0.04 0.01 18 1 0.00 -0.02 0.00 -0.05 0.03 0.12 0.02 -0.23 0.17 19 1 -0.01 -0.05 -0.02 -0.08 0.06 -0.24 0.02 0.04 -0.02 20 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.09 -0.03 -0.06 21 1 -0.01 -0.01 0.03 0.07 0.01 -0.16 -0.07 -0.08 0.00 22 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.09 0.03 -0.06 23 1 -0.01 0.01 0.04 -0.07 0.01 0.16 -0.07 0.08 0.00 25 26 27 A A A Frequencies -- 1048.7127 1056.3099 1075.0032 Red. masses -- 2.2814 1.2755 2.3560 Frc consts -- 1.4783 0.8385 1.6042 IR Inten -- 5.2165 0.0174 19.7348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.01 0.01 0.01 -0.02 -0.06 -0.01 0.02 2 6 -0.02 -0.09 -0.05 0.06 0.01 0.04 -0.09 -0.03 -0.08 3 6 -0.02 0.09 -0.05 -0.06 0.01 -0.04 0.09 -0.03 0.08 4 6 -0.08 0.05 0.01 -0.01 0.01 0.02 0.06 -0.01 -0.02 5 1 -0.25 0.17 -0.09 -0.13 0.16 -0.09 -0.17 -0.01 0.03 6 1 -0.25 -0.17 -0.09 0.13 0.16 0.09 0.17 0.00 -0.03 7 1 -0.01 0.05 -0.06 -0.07 0.00 0.09 0.38 -0.02 -0.17 8 1 -0.01 -0.05 -0.06 0.07 0.00 -0.09 -0.38 -0.02 0.17 9 8 -0.01 0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 0.07 10 8 0.00 -0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 -0.07 11 6 0.10 0.00 0.14 0.00 0.01 0.00 0.00 0.19 0.00 12 1 0.04 0.00 -0.02 0.00 -0.46 0.00 0.00 -0.42 0.00 13 1 0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 14 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 -0.05 0.01 0.02 15 1 -0.04 -0.31 -0.26 -0.02 -0.06 -0.01 0.05 0.16 -0.01 16 1 -0.03 0.29 0.15 -0.02 0.00 -0.05 0.05 -0.06 0.08 17 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 0.05 0.01 -0.02 18 1 -0.04 0.31 -0.26 0.02 -0.06 0.01 -0.05 0.17 0.01 19 1 -0.03 -0.29 0.15 0.02 0.00 0.04 -0.05 -0.07 -0.08 20 6 0.10 0.01 0.04 0.02 0.00 -0.01 -0.05 0.01 0.00 21 1 -0.04 0.18 0.03 0.03 -0.05 0.05 -0.13 0.19 -0.12 22 6 0.10 -0.01 0.04 -0.02 0.00 0.01 0.05 0.01 0.00 23 1 -0.04 -0.18 0.03 -0.03 -0.05 -0.05 0.12 0.19 0.12 28 29 30 A A A Frequencies -- 1085.2813 1090.0334 1093.0977 Red. masses -- 1.5605 1.2776 1.5893 Frc consts -- 1.0830 0.8944 1.1189 IR Inten -- 6.1722 1.9708 10.4717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 2 6 0.06 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 0.05 3 6 0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 4 6 -0.02 -0.02 -0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 5 1 0.27 0.43 -0.18 0.04 -0.27 0.14 -0.10 -0.20 0.05 6 1 0.27 -0.43 -0.17 0.04 0.27 0.14 0.11 -0.20 -0.05 7 1 -0.01 -0.01 0.30 0.47 -0.03 -0.05 0.50 -0.03 0.20 8 1 0.00 0.01 0.30 0.47 0.03 -0.05 -0.49 -0.03 -0.19 9 8 -0.02 -0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 10 8 -0.02 0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 11 6 -0.04 0.00 -0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 12 1 -0.02 0.00 -0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 13 1 -0.11 0.00 -0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 14 6 -0.01 0.11 0.03 -0.01 -0.01 -0.01 -0.06 -0.01 -0.02 15 1 -0.01 -0.05 -0.07 -0.02 -0.19 -0.14 0.04 0.12 -0.07 16 1 0.01 0.18 0.11 0.01 0.25 0.19 0.06 -0.19 0.01 17 6 -0.01 -0.11 0.03 -0.01 0.01 -0.01 0.06 -0.01 0.02 18 1 -0.01 0.05 -0.07 -0.02 0.18 -0.14 -0.04 0.12 0.07 19 1 0.01 -0.18 0.11 0.01 -0.25 0.19 -0.05 -0.20 0.00 20 6 0.00 -0.01 0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 21 1 -0.09 0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 22 6 0.00 0.00 0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 23 1 -0.09 -0.15 -0.09 -0.06 -0.03 0.00 0.13 0.20 0.06 31 32 33 A A A Frequencies -- 1116.9492 1130.1963 1136.3050 Red. masses -- 1.5742 1.3559 1.1388 Frc consts -- 1.1571 1.0204 0.8663 IR Inten -- 0.9387 25.7276 0.1244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.09 -0.03 -0.03 -0.05 0.01 0.01 -0.01 2 6 0.10 -0.01 0.01 -0.06 -0.03 0.01 -0.01 0.00 -0.01 3 6 -0.10 -0.01 -0.01 -0.05 0.03 0.01 0.01 0.00 0.01 4 6 0.00 0.01 -0.09 -0.03 0.03 -0.05 -0.01 0.01 0.01 5 1 -0.10 -0.19 0.07 0.04 -0.18 0.11 0.04 0.14 -0.05 6 1 0.10 -0.19 -0.07 0.03 0.19 0.11 -0.04 0.14 0.05 7 1 0.01 0.01 -0.55 0.13 0.02 0.05 -0.24 0.01 0.06 8 1 -0.01 0.01 0.55 0.13 -0.02 0.05 0.24 0.01 -0.06 9 8 -0.02 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 10 8 0.02 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.15 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 13 1 0.00 0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 14 6 -0.01 0.02 0.07 0.02 0.05 0.02 -0.07 0.00 0.00 15 1 0.04 0.21 0.10 0.01 0.11 0.10 0.04 0.41 0.13 16 1 0.00 0.04 0.07 -0.03 -0.22 -0.22 0.03 -0.44 -0.15 17 6 0.01 0.02 -0.07 0.02 -0.05 0.02 0.07 0.00 0.00 18 1 -0.04 0.21 -0.10 0.01 -0.11 0.10 -0.05 0.41 -0.14 19 1 0.00 0.04 -0.07 -0.03 0.22 -0.22 -0.03 -0.44 0.15 20 6 0.02 -0.01 0.02 0.04 0.00 0.02 0.00 -0.01 0.00 21 1 0.12 -0.15 0.03 -0.26 0.46 -0.15 0.04 -0.07 0.02 22 6 -0.02 -0.01 -0.02 0.04 0.00 0.02 0.00 -0.01 0.00 23 1 -0.12 -0.16 -0.03 -0.26 -0.46 -0.15 -0.03 -0.06 -0.02 34 35 36 A A A Frequencies -- 1145.4909 1161.7710 1194.7755 Red. masses -- 2.7636 2.0607 1.7154 Frc consts -- 2.1365 1.6388 1.4428 IR Inten -- 117.9452 62.0783 4.4821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.07 0.04 0.01 -0.10 0.00 0.03 -0.07 2 6 0.19 0.00 0.02 0.01 0.11 0.05 -0.03 -0.02 0.02 3 6 0.19 0.00 0.02 0.01 -0.11 0.05 -0.04 0.02 0.02 4 6 -0.02 -0.03 0.06 0.04 -0.01 -0.10 0.00 -0.03 -0.07 5 1 -0.19 -0.14 0.06 -0.02 -0.20 0.08 0.26 -0.23 0.12 6 1 -0.19 0.14 0.06 -0.02 0.20 0.09 0.26 0.23 0.13 7 1 0.02 -0.01 -0.14 0.25 -0.03 0.31 -0.04 -0.01 -0.32 8 1 0.02 0.01 -0.14 0.25 0.03 0.31 -0.04 0.01 -0.32 9 8 -0.13 0.00 -0.06 -0.07 0.03 -0.05 -0.02 0.04 -0.03 10 8 -0.13 0.00 -0.06 -0.07 -0.03 -0.05 -0.02 -0.04 -0.03 11 6 0.10 0.00 0.06 0.11 0.00 0.07 0.04 0.00 0.03 12 1 0.05 0.00 0.02 0.08 0.00 0.08 0.02 0.00 0.02 13 1 -0.11 0.00 0.01 -0.02 0.00 0.03 0.02 0.00 0.02 14 6 0.02 -0.01 -0.03 -0.01 0.01 0.05 0.00 0.13 0.05 15 1 -0.01 0.30 0.27 0.00 -0.35 -0.28 0.00 0.23 0.14 16 1 0.03 0.05 0.04 -0.01 -0.16 -0.07 0.02 0.25 0.16 17 6 0.02 0.01 -0.03 -0.01 -0.01 0.05 0.00 -0.13 0.05 18 1 -0.01 -0.29 0.26 0.01 0.35 -0.27 0.00 -0.23 0.14 19 1 0.03 -0.06 0.04 -0.01 0.16 -0.07 0.02 -0.25 0.16 20 6 -0.03 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.01 21 1 -0.27 0.32 -0.08 0.06 -0.07 -0.06 0.16 -0.21 0.05 22 6 -0.03 0.00 -0.02 -0.02 0.02 0.01 0.01 0.00 0.01 23 1 -0.27 -0.32 -0.08 0.06 0.07 -0.06 0.16 0.21 0.05 37 38 39 A A A Frequencies -- 1210.9240 1212.9886 1218.3064 Red. masses -- 2.1677 1.4998 1.6221 Frc consts -- 1.8728 1.3001 1.4185 IR Inten -- 0.0984 1.9433 9.8928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.14 0.07 -0.02 0.03 -0.09 0.01 0.04 2 6 0.10 -0.07 -0.10 0.00 0.07 0.03 0.03 -0.10 -0.01 3 6 -0.10 -0.07 0.10 0.00 0.07 -0.03 0.03 0.10 0.00 4 6 0.04 0.02 -0.14 -0.08 -0.02 -0.03 -0.09 -0.01 0.04 5 1 0.27 0.35 -0.11 0.42 -0.36 0.17 0.49 -0.05 0.06 6 1 -0.28 0.35 0.11 -0.40 -0.36 -0.17 0.51 0.08 0.08 7 1 0.14 0.01 0.41 0.08 -0.02 0.23 0.01 -0.01 0.24 8 1 -0.14 0.01 -0.42 -0.08 -0.02 -0.22 0.00 0.01 0.25 9 8 0.00 0.01 0.01 0.03 -0.05 0.04 -0.03 0.03 -0.04 10 8 0.00 0.01 -0.01 -0.03 -0.05 -0.05 -0.03 -0.03 -0.03 11 6 0.00 0.01 0.00 0.00 0.05 0.00 0.02 0.00 0.02 12 1 0.00 0.04 0.00 0.00 0.20 0.00 -0.02 0.00 -0.08 13 1 0.00 -0.08 0.00 0.00 0.32 0.00 -0.06 -0.01 0.00 14 6 0.00 0.00 0.08 0.01 0.00 0.02 0.02 -0.05 -0.02 15 1 0.03 -0.11 -0.10 0.00 0.05 0.07 -0.01 -0.02 0.03 16 1 -0.01 -0.01 0.02 -0.03 -0.08 -0.09 -0.03 -0.22 -0.19 17 6 0.00 0.00 -0.08 -0.01 0.00 -0.02 0.02 0.05 -0.02 18 1 -0.03 -0.12 0.10 0.00 0.05 -0.07 -0.01 0.02 0.04 19 1 0.01 -0.02 -0.01 0.03 -0.07 0.08 -0.03 0.22 -0.19 20 6 -0.01 0.02 0.02 0.04 0.00 0.01 0.02 -0.01 0.00 21 1 0.08 -0.09 0.00 0.05 -0.04 0.04 0.11 -0.18 0.12 22 6 0.01 0.02 -0.02 -0.04 0.00 -0.01 0.02 0.01 0.00 23 1 -0.09 -0.10 -0.01 -0.04 -0.03 -0.03 0.11 0.18 0.12 40 41 42 A A A Frequencies -- 1230.8979 1241.3577 1262.6636 Red. masses -- 1.4974 1.7894 1.6042 Frc consts -- 1.3367 1.6247 1.5069 IR Inten -- 0.6177 2.9810 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.06 0.07 -0.06 0.04 -0.08 0.01 -0.09 2 6 0.00 0.05 0.00 -0.08 0.08 0.01 0.06 -0.03 -0.02 3 6 0.00 0.05 0.00 -0.08 -0.08 0.01 -0.06 -0.03 0.02 4 6 0.12 -0.01 -0.06 0.07 0.06 0.05 0.08 0.01 0.09 5 1 -0.19 -0.23 0.11 0.52 0.08 -0.04 0.45 0.12 -0.04 6 1 0.20 -0.23 -0.10 0.51 -0.08 -0.04 -0.45 0.12 0.05 7 1 -0.48 0.00 0.23 0.07 0.04 -0.05 -0.12 0.01 -0.26 8 1 0.47 0.00 -0.22 0.07 -0.04 -0.04 0.11 0.01 0.27 9 8 0.01 -0.01 0.00 -0.02 0.03 -0.02 0.03 -0.01 0.03 10 8 -0.01 -0.01 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 -0.03 11 6 0.00 -0.01 0.00 0.04 0.00 0.03 0.00 -0.02 0.00 12 1 0.00 0.13 0.00 0.05 0.00 0.10 0.00 0.34 0.00 13 1 0.00 0.16 0.00 0.09 0.00 0.02 0.00 0.32 0.00 14 6 -0.02 0.00 0.03 -0.02 -0.08 -0.05 -0.02 0.01 -0.05 15 1 0.03 -0.04 -0.11 0.01 0.07 0.03 -0.06 -0.09 0.00 16 1 0.02 0.05 0.09 0.03 0.21 0.20 0.10 -0.01 0.12 17 6 0.02 0.00 -0.03 -0.02 0.08 -0.04 0.02 0.01 0.05 18 1 -0.04 -0.04 0.11 0.01 -0.07 0.03 0.06 -0.09 0.00 19 1 -0.02 0.05 -0.09 0.03 -0.21 0.20 -0.10 -0.01 -0.12 20 6 -0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 21 1 -0.12 0.17 -0.09 -0.16 0.24 -0.07 -0.10 0.11 -0.04 22 6 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 23 1 0.12 0.17 0.09 -0.16 -0.24 -0.07 0.10 0.11 0.04 43 44 45 A A A Frequencies -- 1265.5276 1283.8085 1287.5728 Red. masses -- 1.9362 1.1999 1.1446 Frc consts -- 1.8270 1.1652 1.1180 IR Inten -- 3.3640 10.2639 2.0764 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.02 0.01 0.02 -0.03 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 3 6 -0.01 0.13 0.01 -0.01 -0.01 0.00 0.03 0.02 0.01 4 6 0.14 -0.04 -0.02 -0.01 0.02 0.03 0.00 -0.01 -0.01 5 1 -0.02 -0.21 0.13 0.08 0.04 -0.02 0.00 -0.04 0.03 6 1 -0.02 0.21 0.13 -0.08 0.04 0.02 0.00 0.04 0.03 7 1 -0.47 -0.01 0.27 -0.02 0.02 -0.11 -0.04 0.00 0.07 8 1 -0.47 0.01 0.27 0.02 0.02 0.12 -0.04 0.00 0.07 9 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 10 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 12 1 -0.05 0.00 -0.15 0.00 -0.03 0.00 0.14 0.00 0.64 13 1 -0.12 0.00 -0.01 0.00 -0.03 0.00 0.67 0.00 0.07 14 6 -0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 15 1 0.00 -0.10 -0.08 0.24 0.09 -0.35 0.09 0.09 -0.08 16 1 0.05 0.08 0.15 -0.29 0.06 -0.33 -0.10 0.09 -0.07 17 6 -0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 18 1 0.00 0.10 -0.09 -0.24 0.09 0.35 0.09 -0.09 -0.08 19 1 0.05 -0.08 0.15 0.29 0.06 0.34 -0.10 -0.09 -0.07 20 6 -0.05 0.01 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 21 1 -0.10 0.12 -0.10 -0.15 0.24 -0.07 0.00 -0.01 0.00 22 6 -0.05 -0.01 -0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 23 1 -0.10 -0.13 -0.10 0.15 0.24 0.07 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1290.0869 1295.4016 1298.3228 Red. masses -- 1.4865 1.1792 1.5944 Frc consts -- 1.4577 1.1659 1.5835 IR Inten -- 4.5765 14.4541 11.1460 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.02 -0.01 -0.03 -0.04 -0.01 -0.03 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.03 3 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.03 4 6 -0.04 0.02 -0.03 -0.01 0.01 -0.03 0.04 -0.01 0.03 5 1 -0.02 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 0.06 6 1 0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 -0.06 7 1 -0.01 0.01 -0.08 0.03 0.01 0.12 -0.10 -0.01 -0.01 8 1 0.01 0.01 0.08 0.03 -0.01 0.12 0.11 -0.01 0.01 9 8 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.03 -0.01 10 8 0.01 0.00 0.01 0.01 0.00 0.00 0.04 -0.03 0.01 11 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 0.14 0.00 12 1 0.00 -0.13 0.00 -0.05 0.00 -0.22 0.00 -0.63 0.00 13 1 0.00 -0.14 0.00 -0.23 0.00 -0.02 0.00 -0.58 0.00 14 6 0.00 0.06 0.02 0.01 -0.06 0.04 -0.01 -0.01 -0.03 15 1 -0.21 -0.28 0.14 0.27 0.34 -0.18 0.01 0.04 0.01 16 1 0.20 -0.33 0.05 -0.28 0.31 -0.16 0.01 0.08 0.06 17 6 0.00 0.06 -0.02 0.01 0.06 0.04 0.01 -0.01 0.02 18 1 0.21 -0.28 -0.14 0.27 -0.33 -0.18 -0.01 0.05 0.00 19 1 -0.20 -0.33 -0.05 -0.28 -0.31 -0.16 -0.01 0.08 -0.06 20 6 0.09 -0.06 0.05 0.01 0.00 0.01 -0.02 0.01 -0.01 21 1 -0.19 0.33 -0.10 0.02 -0.02 0.00 0.00 -0.02 0.01 22 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 0.02 0.01 0.01 23 1 0.19 0.33 0.10 0.02 0.02 0.00 0.00 -0.02 -0.01 49 50 51 A A A Frequencies -- 1300.0701 1327.4628 1740.4197 Red. masses -- 1.4893 1.6280 8.4031 Frc consts -- 1.4831 1.6902 14.9968 IR Inten -- 25.3755 14.7365 0.0861 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.10 -0.03 -0.06 -0.03 0.00 0.04 0.00 2 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 4 6 0.04 -0.03 0.10 0.03 -0.06 0.03 0.00 -0.04 0.00 5 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 6 1 0.14 -0.03 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 7 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 8 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 9 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 13 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 14 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 15 1 0.15 -0.12 -0.40 -0.02 -0.37 -0.25 0.00 -0.01 -0.01 16 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 17 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 18 1 0.15 0.12 -0.39 0.03 -0.37 0.25 0.00 0.01 -0.01 19 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 20 6 -0.03 0.00 -0.02 -0.07 0.04 -0.04 -0.04 0.58 -0.02 21 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 22 6 -0.03 0.00 -0.02 0.07 0.04 0.04 -0.04 -0.58 -0.02 23 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 52 53 54 A A A Frequencies -- 2656.3453 2665.5575 2687.5272 Red. masses -- 1.0904 1.0812 1.0921 Frc consts -- 4.5332 4.5263 4.6473 IR Inten -- 19.9595 0.1341 84.8581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.51 0.00 0.11 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 -0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 15 1 0.02 -0.01 0.01 -0.42 0.19 -0.24 0.42 -0.20 0.24 16 1 0.00 0.00 0.00 -0.35 -0.18 0.28 0.34 0.18 -0.27 17 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 18 1 0.01 0.01 0.01 0.41 0.19 0.24 0.42 0.20 0.24 19 1 0.00 0.00 0.00 0.35 -0.18 -0.27 0.34 -0.18 -0.27 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.3482 2699.7890 2702.2701 Red. masses -- 1.0671 1.0575 1.0522 Frc consts -- 4.5609 4.5412 4.5269 IR Inten -- 17.3513 56.3223 34.9584 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 0.01 0.00 2 6 0.00 0.03 -0.05 0.00 0.01 -0.04 0.00 -0.01 0.03 3 6 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.01 -0.27 -0.63 -0.01 0.23 0.53 0.01 -0.17 -0.37 6 1 -0.01 -0.29 0.66 -0.01 -0.22 0.50 0.01 0.16 -0.36 7 1 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 8 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.02 12 1 0.00 0.00 0.00 0.47 0.00 -0.13 0.66 0.00 -0.18 13 1 0.00 0.00 0.00 -0.06 0.00 0.32 -0.07 0.00 0.42 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 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 19 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2716.7591 2718.2166 2745.5931 Red. masses -- 1.0676 1.0683 1.0519 Frc consts -- 4.6424 4.6505 4.6717 IR Inten -- 95.2082 3.1554 28.0715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 5 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 6 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.00 7 1 0.02 0.72 0.01 -0.02 -0.66 -0.01 0.00 0.05 0.00 8 1 -0.02 0.68 -0.01 -0.02 0.72 -0.01 0.00 0.05 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 15 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.40 0.16 -0.20 16 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 0.40 0.18 -0.28 17 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 18 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 0.40 0.17 0.20 19 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 -0.40 0.18 0.27 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.02 -0.01 0.04 0.04 0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2745.9729 2764.8292 2777.4797 Red. masses -- 1.0451 1.0717 1.0845 Frc consts -- 4.6428 4.8266 4.9292 IR Inten -- 41.8887 95.9723 89.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 8 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.06 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.39 -0.16 0.20 0.00 0.00 0.00 0.02 -0.01 0.01 16 1 -0.40 -0.18 0.28 0.00 0.00 0.00 -0.02 -0.01 0.01 17 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.40 0.16 0.20 0.00 0.00 0.00 0.02 0.01 0.01 19 1 -0.40 0.18 0.28 0.00 0.00 0.00 -0.02 0.01 0.01 20 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 0.04 0.04 0.02 21 1 0.03 0.02 0.01 0.51 0.42 0.25 -0.50 -0.42 -0.25 22 6 0.00 0.00 0.00 0.04 -0.04 0.02 0.04 -0.04 0.02 23 1 0.03 -0.02 0.01 -0.50 0.42 -0.25 -0.50 0.42 -0.25 ------------------- - 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.736161523.252501667.78132 X 0.99996 -0.00001 0.00871 Y 0.00001 1.00000 -0.00001 Z -0.00871 0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09573 0.05686 0.05193 Rotational constants (GHZ): 1.99477 1.18479 1.08212 Zero-point vibrational energy 484657.0 (Joules/Mol) 115.83581 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.58 224.39 325.83 332.17 478.77 (Kelvin) 503.01 535.00 657.85 769.02 820.82 895.30 994.20 1077.44 1142.02 1189.84 1287.78 1305.42 1329.87 1374.73 1388.58 1394.44 1427.04 1431.03 1489.74 1508.86 1519.79 1546.69 1561.48 1568.31 1572.72 1607.04 1626.10 1634.89 1648.10 1671.53 1719.01 1742.25 1745.22 1752.87 1770.99 1786.03 1816.69 1820.81 1847.11 1852.53 1856.14 1863.79 1867.99 1870.51 1909.92 2504.07 3821.88 3835.14 3866.75 3875.12 3884.39 3887.96 3908.81 3910.90 3950.29 3950.84 3977.97 3996.17 Zero-point correction= 0.184596 (Hartree/Particle) Thermal correction to Energy= 0.192914 Thermal correction to Enthalpy= 0.193858 Thermal correction to Gibbs Free Energy= 0.151644 Sum of electronic and zero-point Energies= 0.070925 Sum of electronic and thermal Energies= 0.079243 Sum of electronic and thermal Enthalpies= 0.080187 Sum of electronic and thermal Free Energies= 0.037973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.055 35.040 88.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.221 Vibrational 119.278 29.078 18.658 Vibration 1 0.605 1.946 3.379 Vibration 2 0.620 1.896 2.598 Vibration 3 0.650 1.801 1.907 Vibration 4 0.653 1.794 1.872 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.168 Vibration 7 0.744 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177268D-69 -69.751368 -160.608461 Total V=0 0.143472D+16 15.156768 34.899749 Vib (Bot) 0.443087D-83 -83.353511 -191.928551 Vib (Bot) 1 0.197244D+01 0.295003 0.679269 Vib (Bot) 2 0.129785D+01 0.113224 0.260707 Vib (Bot) 3 0.871043D+00 -0.059960 -0.138064 Vib (Bot) 4 0.852777D+00 -0.069165 -0.159258 Vib (Bot) 5 0.560546D+00 -0.251388 -0.578843 Vib (Bot) 6 0.527862D+00 -0.277480 -0.638921 Vib (Bot) 7 0.488990D+00 -0.310700 -0.715413 Vib (Bot) 8 0.372852D+00 -0.428463 -0.986573 Vib (Bot) 9 0.297959D+00 -0.525844 -1.210800 Vib (Bot) 10 0.269642D+00 -0.569212 -1.310659 Vib (V=0) 0.358613D+02 1.554626 3.579659 Vib (V=0) 1 0.253482D+01 0.403947 0.930123 Vib (V=0) 2 0.189083D+01 0.276653 0.637016 Vib (V=0) 3 0.150435D+01 0.177348 0.408360 Vib (V=0) 4 0.148855D+01 0.172763 0.397801 Vib (V=0) 5 0.125114D+01 0.097306 0.224056 Vib (V=0) 6 0.122708D+01 0.088871 0.204633 Vib (V=0) 7 0.119936D+01 0.078951 0.181792 Vib (V=0) 8 0.112371D+01 0.050656 0.116639 Vib (V=0) 9 0.108205D+01 0.034246 0.078855 Vib (V=0) 10 0.106807D+01 0.028601 0.065856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542704D+06 5.734563 13.204319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320611 0.000076702 0.000163314 2 6 0.000236401 0.000063853 0.000072915 3 6 -0.000048477 -0.000121892 -0.000030523 4 6 -0.000121814 0.000005857 0.000271533 5 1 0.000029656 0.000069802 0.000043588 6 1 -0.000034158 -0.000021236 0.000006571 7 1 -0.000021143 -0.000075246 0.000010314 8 1 0.000027640 0.000041193 0.000015920 9 8 -0.000012471 -0.000012479 -0.000107856 10 8 -0.000023927 0.000026356 0.000006055 11 6 0.000010122 -0.000064684 0.000112081 12 1 0.000051594 -0.000010349 -0.000070714 13 1 -0.000021286 0.000032035 -0.000038152 14 6 -0.000028576 0.000015601 -0.000077590 15 1 -0.000014708 -0.000010450 0.000004349 16 1 -0.000001124 -0.000043504 0.000021367 17 6 -0.000024292 0.000012530 0.000066285 18 1 0.000018810 -0.000006733 -0.000004741 19 1 0.000051578 0.000005969 -0.000007771 20 6 0.000123495 0.000001837 -0.000231026 21 1 0.000007824 0.000012895 -0.000026906 22 6 0.000087133 0.000026226 -0.000192527 23 1 0.000028334 -0.000024283 -0.000006485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320611 RMS 0.000085199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283561 RMS 0.000039282 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 --- 0.00304 0.00345 0.00345 0.01023 0.01400 Eigenvalues --- 0.01801 0.02105 0.02271 0.02287 0.03035 Eigenvalues --- 0.03080 0.03177 0.03336 0.03681 0.03889 Eigenvalues --- 0.04050 0.04118 0.04840 0.05032 0.05658 Eigenvalues --- 0.05789 0.06187 0.06267 0.06546 0.06946 Eigenvalues --- 0.07116 0.07351 0.07766 0.07933 0.08603 Eigenvalues --- 0.09081 0.09303 0.09593 0.09651 0.10125 Eigenvalues --- 0.14223 0.16038 0.18328 0.22485 0.23198 Eigenvalues --- 0.23601 0.24377 0.24982 0.25127 0.25244 Eigenvalues --- 0.25359 0.25397 0.25571 0.25900 0.26702 Eigenvalues --- 0.27433 0.28136 0.29559 0.29839 0.30187 Eigenvalues --- 0.30680 0.31713 0.33254 0.33297 0.34927 Eigenvalues --- 0.41802 0.46292 0.64345 Angle between quadratic step and forces= 70.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055299 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93518 0.00016 0.00000 0.00101 0.00101 2.93619 R2 2.09241 -0.00005 0.00000 -0.00022 -0.00022 2.09219 R3 2.93056 -0.00006 0.00000 -0.00015 -0.00015 2.93041 R4 2.86894 -0.00023 0.00000 -0.00081 -0.00081 2.86813 R5 2.94374 -0.00006 0.00000 -0.00046 -0.00046 2.94328 R6 2.09162 0.00001 0.00000 -0.00008 -0.00008 2.09154 R7 2.72813 0.00009 0.00000 0.00028 0.00028 2.72841 R8 2.93587 0.00003 0.00000 0.00032 0.00032 2.93619 R9 2.09132 0.00005 0.00000 0.00022 0.00022 2.09154 R10 2.72841 0.00001 0.00000 0.00000 0.00000 2.72841 R11 2.09244 -0.00007 0.00000 -0.00026 -0.00026 2.09218 R12 2.93015 0.00004 0.00000 0.00026 0.00026 2.93041 R13 2.86906 -0.00028 0.00000 -0.00093 -0.00093 2.86813 R14 2.71864 -0.00001 0.00000 -0.00011 -0.00011 2.71853 R15 2.71856 0.00003 0.00000 -0.00003 -0.00003 2.71853 R16 2.07735 0.00007 0.00000 0.00024 0.00024 2.07759 R17 2.07670 0.00005 0.00000 0.00027 0.00027 2.07698 R18 2.08790 -0.00001 0.00000 -0.00015 -0.00015 2.08775 R19 2.08557 -0.00003 0.00000 -0.00007 -0.00007 2.08550 R20 2.91810 -0.00006 0.00000 -0.00006 -0.00006 2.91803 R21 2.08762 0.00001 0.00000 0.00013 0.00013 2.08775 R22 2.08572 -0.00005 0.00000 -0.00022 -0.00022 2.08550 R23 2.03742 -0.00002 0.00000 0.00003 0.00003 2.03745 R24 2.53614 -0.00005 0.00000 -0.00005 -0.00005 2.53609 R25 2.03740 -0.00001 0.00000 0.00005 0.00005 2.03745 A1 1.92814 0.00000 0.00000 -0.00023 -0.00023 1.92791 A2 1.90797 0.00002 0.00000 -0.00055 -0.00055 1.90742 A3 1.84553 -0.00003 0.00000 -0.00011 -0.00011 1.84542 A4 1.93108 0.00000 0.00000 0.00019 0.00019 1.93128 A5 1.97448 0.00002 0.00000 0.00024 0.00024 1.97472 A6 1.87345 -0.00001 0.00000 0.00043 0.00043 1.87389 A7 1.91467 -0.00004 0.00000 -0.00014 -0.00014 1.91452 A8 1.95139 -0.00001 0.00000 -0.00040 -0.00040 1.95099 A9 1.95135 0.00000 0.00000 -0.00049 -0.00049 1.95086 A10 1.99107 0.00002 0.00000 0.00066 0.00066 1.99173 A11 1.83621 0.00002 0.00000 0.00018 0.00018 1.83639 A12 1.81430 0.00000 0.00000 0.00022 0.00022 1.81452 A13 1.91439 0.00000 0.00000 0.00014 0.00014 1.91452 A14 1.99092 0.00003 0.00000 0.00082 0.00082 1.99173 A15 1.83634 0.00000 0.00000 0.00005 0.00005 1.83639 A16 1.95173 -0.00004 0.00000 -0.00075 -0.00075 1.95099 A17 1.95096 0.00001 0.00000 -0.00010 -0.00010 1.95086 A18 1.81465 0.00000 0.00000 -0.00013 -0.00013 1.81452 A19 1.92817 -0.00002 0.00000 -0.00026 -0.00026 1.92791 A20 1.90734 0.00003 0.00000 0.00007 0.00007 1.90742 A21 1.84541 0.00000 0.00000 0.00000 0.00000 1.84541 A22 1.93109 0.00001 0.00000 0.00019 0.00019 1.93128 A23 1.97458 0.00001 0.00000 0.00014 0.00014 1.97472 A24 1.87404 -0.00002 0.00000 -0.00015 -0.00015 1.87389 A25 1.91070 -0.00003 0.00000 -0.00005 -0.00005 1.91066 A26 1.91060 0.00001 0.00000 0.00005 0.00005 1.91066 A27 1.87039 0.00001 0.00000 0.00020 0.00020 1.87058 A28 1.87313 0.00003 0.00000 0.00040 0.00040 1.87353 A29 1.91203 0.00000 0.00000 -0.00007 -0.00007 1.91196 A30 1.87321 0.00003 0.00000 0.00032 0.00032 1.87353 A31 1.91221 -0.00003 0.00000 -0.00025 -0.00025 1.91196 A32 2.01711 -0.00003 0.00000 -0.00053 -0.00053 2.01658 A33 1.90672 0.00001 0.00000 0.00022 0.00022 1.90694 A34 1.91189 0.00001 0.00000 -0.00029 -0.00029 1.91160 A35 1.91991 -0.00001 0.00000 -0.00010 -0.00010 1.91981 A36 1.85861 0.00001 0.00000 0.00040 0.00040 1.85901 A37 1.93611 0.00001 0.00000 0.00007 0.00007 1.93618 A38 1.92953 -0.00002 0.00000 -0.00028 -0.00028 1.92925 A39 1.91971 0.00000 0.00000 0.00010 0.00010 1.91981 A40 1.90719 0.00000 0.00000 -0.00026 -0.00026 1.90694 A41 1.91134 0.00000 0.00000 0.00026 0.00026 1.91160 A42 1.93630 0.00001 0.00000 -0.00012 -0.00012 1.93618 A43 1.92927 -0.00001 0.00000 -0.00002 -0.00002 1.92925 A44 1.85897 0.00000 0.00000 0.00004 0.00004 1.85901 A45 2.08015 -0.00004 0.00000 -0.00011 -0.00011 2.08004 A46 1.99969 0.00004 0.00000 0.00013 0.00013 1.99982 A47 2.20324 0.00000 0.00000 -0.00002 -0.00002 2.20322 A48 1.99966 0.00002 0.00000 0.00016 0.00016 1.99982 A49 2.08015 -0.00003 0.00000 -0.00011 -0.00011 2.08004 A50 2.20325 0.00001 0.00000 -0.00003 -0.00003 2.20322 D1 -3.11911 0.00002 0.00000 0.00017 0.00017 -3.11893 D2 -0.89217 0.00001 0.00000 0.00063 0.00063 -0.89154 D3 1.13395 0.00001 0.00000 0.00034 0.00034 1.13429 D4 1.03509 0.00001 0.00000 0.00044 0.00044 1.03553 D5 -3.02116 0.00000 0.00000 0.00090 0.00090 -3.02026 D6 -0.99504 0.00000 0.00000 0.00061 0.00061 -0.99443 D7 -0.97683 0.00002 0.00000 0.00026 0.00026 -0.97657 D8 1.25010 0.00002 0.00000 0.00072 0.00072 1.25082 D9 -3.00696 0.00001 0.00000 0.00043 0.00043 -3.00653 D10 -1.03781 0.00000 0.00000 -0.00095 -0.00095 -1.03876 D11 1.09175 0.00000 0.00000 -0.00120 -0.00120 1.09054 D12 3.12186 0.00001 0.00000 -0.00115 -0.00115 3.12071 D13 3.11815 -0.00001 0.00000 -0.00042 -0.00042 3.11773 D14 -1.03547 0.00000 0.00000 -0.00068 -0.00068 -1.03615 D15 0.99464 0.00001 0.00000 -0.00063 -0.00063 0.99401 D16 0.95612 -0.00003 0.00000 -0.00113 -0.00113 0.95500 D17 3.08569 -0.00002 0.00000 -0.00139 -0.00139 3.08430 D18 -1.16739 -0.00002 0.00000 -0.00133 -0.00133 -1.16872 D19 1.03100 0.00001 0.00000 0.00008 0.00008 1.03109 D20 -2.12640 0.00001 0.00000 0.00073 0.00073 -2.12567 D21 -3.13971 0.00000 0.00000 -0.00013 -0.00013 -3.13984 D22 -0.01392 0.00000 0.00000 0.00051 0.00051 -0.01341 D23 -1.00442 0.00000 0.00000 0.00057 0.00057 -1.00385 D24 2.12137 0.00001 0.00000 0.00121 0.00121 2.12258 D25 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D26 2.20489 -0.00002 0.00000 -0.00043 -0.00043 2.20446 D27 -2.10085 -0.00001 0.00000 -0.00015 -0.00015 -2.10100 D28 -2.20443 0.00003 0.00000 -0.00003 -0.00003 -2.20446 D29 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D30 1.97773 0.00002 0.00000 -0.00001 -0.00001 1.97772 D31 2.10172 0.00000 0.00000 -0.00072 -0.00072 2.10100 D32 -1.97675 -0.00002 0.00000 -0.00098 -0.00098 -1.97773 D33 0.00070 -0.00001 0.00000 -0.00070 -0.00070 0.00000 D34 1.87962 0.00000 0.00000 0.00095 0.00095 1.88057 D35 -0.19758 0.00002 0.00000 0.00128 0.00128 -0.19630 D36 -2.29568 -0.00001 0.00000 0.00035 0.00035 -2.29533 D37 3.11892 -0.00001 0.00000 0.00002 0.00002 3.11893 D38 -1.03567 0.00000 0.00000 0.00014 0.00014 -1.03553 D39 0.97658 -0.00001 0.00000 -0.00001 -0.00001 0.97657 D40 0.89214 -0.00003 0.00000 -0.00060 -0.00060 0.89154 D41 3.02075 -0.00001 0.00000 -0.00048 -0.00048 3.02026 D42 -1.25020 -0.00003 0.00000 -0.00062 -0.00062 -1.25082 D43 -1.13439 -0.00001 0.00000 0.00010 0.00010 -1.13429 D44 0.99422 0.00000 0.00000 0.00022 0.00022 0.99443 D45 3.00646 -0.00001 0.00000 0.00008 0.00008 3.00653 D46 0.19641 -0.00001 0.00000 -0.00011 -0.00011 0.19630 D47 -1.88032 -0.00001 0.00000 -0.00025 -0.00025 -1.88057 D48 2.29455 0.00003 0.00000 0.00077 0.00077 2.29533 D49 -1.08975 0.00001 0.00000 -0.00080 -0.00080 -1.09055 D50 -3.11947 -0.00001 0.00000 -0.00124 -0.00124 -3.12071 D51 1.03939 0.00002 0.00000 -0.00064 -0.00064 1.03876 D52 1.03710 0.00001 0.00000 -0.00095 -0.00095 1.03615 D53 -0.99263 -0.00001 0.00000 -0.00139 -0.00139 -0.99402 D54 -3.11695 0.00002 0.00000 -0.00078 -0.00078 -3.11773 D55 -3.08354 0.00001 0.00000 -0.00076 -0.00076 -3.08430 D56 1.16992 -0.00001 0.00000 -0.00120 -0.00120 1.16872 D57 -0.95440 0.00002 0.00000 -0.00059 -0.00059 -0.95500 D58 2.12544 -0.00002 0.00000 0.00024 0.00024 2.12567 D59 -1.03126 -0.00002 0.00000 0.00017 0.00017 -1.03109 D60 0.01295 0.00000 0.00000 0.00047 0.00047 0.01341 D61 3.13944 0.00000 0.00000 0.00040 0.00040 3.13984 D62 -2.12283 0.00000 0.00000 0.00025 0.00025 -2.12258 D63 1.00367 0.00000 0.00000 0.00018 0.00018 1.00385 D64 0.32402 -0.00003 0.00000 -0.00139 -0.00139 0.32263 D65 2.33141 0.00002 0.00000 -0.00073 -0.00073 2.33068 D66 -1.74921 0.00000 0.00000 -0.00116 -0.00116 -1.75037 D67 -0.32351 0.00002 0.00000 0.00087 0.00087 -0.32263 D68 -2.33084 -0.00003 0.00000 0.00016 0.00016 -2.33068 D69 1.74961 0.00000 0.00000 0.00076 0.00076 1.75037 D70 -0.00108 0.00000 0.00000 0.00108 0.00108 0.00000 D71 -2.11326 0.00000 0.00000 0.00141 0.00141 -2.11184 D72 2.11171 0.00000 0.00000 0.00146 0.00146 2.11317 D73 2.11052 0.00001 0.00000 0.00133 0.00133 2.11185 D74 -0.00167 0.00001 0.00000 0.00167 0.00167 0.00000 D75 -2.05988 0.00001 0.00000 0.00171 0.00171 -2.05817 D76 -2.11486 0.00002 0.00000 0.00169 0.00169 -2.11316 D77 2.05615 0.00001 0.00000 0.00203 0.00203 2.05818 D78 -0.00207 0.00001 0.00000 0.00207 0.00207 0.00000 D79 0.00028 -0.00001 0.00000 -0.00028 -0.00028 0.00000 D80 -3.12420 -0.00002 0.00000 -0.00097 -0.00097 -3.12518 D81 3.12553 -0.00002 0.00000 -0.00035 -0.00035 3.12518 D82 0.00104 -0.00002 0.00000 -0.00104 -0.00104 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:48:33 2018.