Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6924. 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 24-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise2_b3lyp_endo.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt freq b3lyp/6-31g(d) integral=grid=ultrafine ------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.16423 0.21898 0. C 2.06371 -0.56029 -1.13621 C 2.0637 0.99834 -1.1361 H 0.38057 0.219 1.07822 H 2.08648 -1.01446 -2.14453 H 2.08661 1.45265 -2.14436 H -0.89873 0.21894 -0.27874 O 0.76874 1.37132 -0.61729 O 0.76883 -0.93336 -0.61724 C 3.09379 -0.4519 1.13547 C 3.0937 0.88946 1.13564 C 3.21585 1.52134 -0.23514 C 4.53162 0.9924 -0.87192 C 4.53166 -0.55415 -0.87219 C 3.21599 -1.08341 -0.23548 H 3.01661 -1.0909 2.00045 H 3.01643 1.52823 2.00079 H 3.19884 2.6274 -0.18932 H 4.64682 1.3847 -1.89607 H 4.64678 -0.94608 -1.89649 H 3.19911 -2.18948 -0.18995 H 5.3937 -0.93684 -0.29751 H 5.39358 1.37494 -0.29702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 estimate D2E/DX2 ! ! R2 R(1,7) 1.0989 estimate D2E/DX2 ! ! R3 R(1,8) 1.4403 estimate D2E/DX2 ! ! R4 R(1,9) 1.4403 estimate D2E/DX2 ! ! R5 R(2,3) 1.5586 estimate D2E/DX2 ! ! R6 R(2,5) 1.1061 estimate D2E/DX2 ! ! R7 R(2,9) 1.444 estimate D2E/DX2 ! ! R8 R(2,15) 1.5533 estimate D2E/DX2 ! ! R9 R(3,6) 1.1061 estimate D2E/DX2 ! ! R10 R(3,8) 1.444 estimate D2E/DX2 ! ! R11 R(3,12) 1.5533 estimate D2E/DX2 ! ! R12 R(10,11) 1.3414 estimate D2E/DX2 ! ! R13 R(10,15) 1.5143 estimate D2E/DX2 ! ! R14 R(10,16) 1.0782 estimate D2E/DX2 ! ! R15 R(11,12) 1.5143 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5545 estimate D2E/DX2 ! ! R18 R(12,18) 1.1071 estimate D2E/DX2 ! ! R19 R(13,14) 1.5466 estimate D2E/DX2 ! ! R20 R(13,19) 1.1028 estimate D2E/DX2 ! ! R21 R(13,23) 1.1045 estimate D2E/DX2 ! ! R22 R(14,15) 1.5545 estimate D2E/DX2 ! ! R23 R(14,20) 1.1028 estimate D2E/DX2 ! ! R24 R(14,22) 1.1045 estimate D2E/DX2 ! ! R25 R(15,21) 1.1071 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.0387 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.7329 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.732 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.296 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.2965 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2764 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.2461 estimate D2E/DX2 ! ! A8 A(3,2,9) 104.9705 estimate D2E/DX2 ! ! A9 A(3,2,15) 109.6785 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.8862 estimate D2E/DX2 ! ! A11 A(5,2,15) 112.0282 estimate D2E/DX2 ! ! A12 A(9,2,15) 111.7034 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.2463 estimate D2E/DX2 ! ! A14 A(2,3,8) 104.9703 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.6786 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.8855 estimate D2E/DX2 ! ! A17 A(6,3,12) 112.0277 estimate D2E/DX2 ! ! A18 A(8,3,12) 111.7047 estimate D2E/DX2 ! ! A19 A(1,8,3) 108.8882 estimate D2E/DX2 ! ! A20 A(1,9,2) 108.8889 estimate D2E/DX2 ! ! A21 A(11,10,15) 114.6541 estimate D2E/DX2 ! ! A22 A(11,10,16) 126.339 estimate D2E/DX2 ! ! A23 A(15,10,16) 119.0069 estimate D2E/DX2 ! ! A24 A(10,11,12) 114.6546 estimate D2E/DX2 ! ! A25 A(10,11,17) 126.3387 estimate D2E/DX2 ! ! A26 A(12,11,17) 119.0067 estimate D2E/DX2 ! ! A27 A(3,12,11) 108.948 estimate D2E/DX2 ! ! A28 A(3,12,13) 106.0016 estimate D2E/DX2 ! ! A29 A(3,12,18) 110.4254 estimate D2E/DX2 ! ! A30 A(11,12,13) 107.2831 estimate D2E/DX2 ! ! A31 A(11,12,18) 112.2195 estimate D2E/DX2 ! ! A32 A(13,12,18) 111.7089 estimate D2E/DX2 ! ! A33 A(12,13,14) 109.8987 estimate D2E/DX2 ! ! A34 A(12,13,19) 110.3531 estimate D2E/DX2 ! ! A35 A(12,13,23) 109.2386 estimate D2E/DX2 ! ! A36 A(14,13,19) 110.8291 estimate D2E/DX2 ! ! A37 A(14,13,23) 110.269 estimate D2E/DX2 ! ! A38 A(19,13,23) 106.1817 estimate D2E/DX2 ! ! A39 A(13,14,15) 109.8994 estimate D2E/DX2 ! ! A40 A(13,14,20) 110.8289 estimate D2E/DX2 ! ! A41 A(13,14,22) 110.2691 estimate D2E/DX2 ! ! A42 A(15,14,20) 110.3525 estimate D2E/DX2 ! ! A43 A(15,14,22) 109.2386 estimate D2E/DX2 ! ! A44 A(20,14,22) 106.1816 estimate D2E/DX2 ! ! A45 A(2,15,10) 108.9455 estimate D2E/DX2 ! ! A46 A(2,15,14) 106.0027 estimate D2E/DX2 ! ! A47 A(2,15,21) 110.4258 estimate D2E/DX2 ! ! A48 A(10,15,14) 107.2845 estimate D2E/DX2 ! ! A49 A(10,15,21) 112.2196 estimate D2E/DX2 ! ! A50 A(14,15,21) 111.7083 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 94.2854 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -138.8341 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -24.2949 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -94.2925 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 138.8274 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 24.2885 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0084 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.1252 estimate D2E/DX2 ! ! D9 D(5,2,3,12) -126.7299 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.143 estimate D2E/DX2 ! ! D11 D(9,2,3,8) -0.0094 estimate D2E/DX2 ! ! D12 D(9,2,3,12) 120.1355 estimate D2E/DX2 ! ! D13 D(15,2,3,6) 126.7136 estimate D2E/DX2 ! ! D14 D(15,2,3,8) -120.1528 estimate D2E/DX2 ! ! D15 D(15,2,3,12) -0.0079 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -14.7926 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -135.0568 estimate D2E/DX2 ! ! D18 D(15,2,9,1) 103.9971 estimate D2E/DX2 ! ! D19 D(3,2,15,10) 53.7662 estimate D2E/DX2 ! ! D20 D(3,2,15,14) -61.4 estimate D2E/DX2 ! ! D21 D(3,2,15,21) 177.4409 estimate D2E/DX2 ! ! D22 D(5,2,15,10) -178.2696 estimate D2E/DX2 ! ! D23 D(5,2,15,14) 66.5642 estimate D2E/DX2 ! ! D24 D(5,2,15,21) -54.5949 estimate D2E/DX2 ! ! D25 D(9,2,15,10) -62.1859 estimate D2E/DX2 ! ! D26 D(9,2,15,14) -177.3521 estimate D2E/DX2 ! ! D27 D(9,2,15,21) 61.4888 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 14.8082 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 135.0722 estimate D2E/DX2 ! ! D30 D(12,3,8,1) -103.9822 estimate D2E/DX2 ! ! D31 D(2,3,12,11) -53.7545 estimate D2E/DX2 ! ! D32 D(2,3,12,13) 61.4107 estimate D2E/DX2 ! ! D33 D(2,3,12,18) -177.4304 estimate D2E/DX2 ! ! D34 D(6,3,12,11) 178.2814 estimate D2E/DX2 ! ! D35 D(6,3,12,13) -66.5534 estimate D2E/DX2 ! ! D36 D(6,3,12,18) 54.6055 estimate D2E/DX2 ! ! D37 D(8,3,12,11) 62.1981 estimate D2E/DX2 ! ! D38 D(8,3,12,13) 177.3633 estimate D2E/DX2 ! ! D39 D(8,3,12,18) -61.4778 estimate D2E/DX2 ! ! D40 D(15,10,11,12) -0.0022 estimate D2E/DX2 ! ! D41 D(15,10,11,17) 179.9908 estimate D2E/DX2 ! ! D42 D(16,10,11,12) -179.9929 estimate D2E/DX2 ! ! D43 D(16,10,11,17) 0.0001 estimate D2E/DX2 ! ! D44 D(11,10,15,2) -56.6804 estimate D2E/DX2 ! ! D45 D(11,10,15,14) 57.6547 estimate D2E/DX2 ! ! D46 D(11,10,15,21) -179.2825 estimate D2E/DX2 ! ! D47 D(16,10,15,2) 123.311 estimate D2E/DX2 ! ! D48 D(16,10,15,14) -122.354 estimate D2E/DX2 ! ! D49 D(16,10,15,21) 0.7089 estimate D2E/DX2 ! ! D50 D(10,11,12,3) 56.6806 estimate D2E/DX2 ! ! D51 D(10,11,12,13) -57.6536 estimate D2E/DX2 ! ! D52 D(10,11,12,18) 179.2838 estimate D2E/DX2 ! ! D53 D(17,11,12,3) -123.3129 estimate D2E/DX2 ! ! D54 D(17,11,12,13) 122.3528 estimate D2E/DX2 ! ! D55 D(17,11,12,18) -0.7097 estimate D2E/DX2 ! ! D56 D(3,12,13,14) -61.5485 estimate D2E/DX2 ! ! D57 D(3,12,13,19) 60.9732 estimate D2E/DX2 ! ! D58 D(3,12,13,23) 177.351 estimate D2E/DX2 ! ! D59 D(11,12,13,14) 54.7469 estimate D2E/DX2 ! ! D60 D(11,12,13,19) 177.2687 estimate D2E/DX2 ! ! D61 D(11,12,13,23) -66.3536 estimate D2E/DX2 ! ! D62 D(18,12,13,14) 178.1239 estimate D2E/DX2 ! ! D63 D(18,12,13,19) -59.3544 estimate D2E/DX2 ! ! D64 D(18,12,13,23) 57.0234 estimate D2E/DX2 ! ! D65 D(12,13,14,15) -0.0053 estimate D2E/DX2 ! ! D66 D(12,13,14,20) 122.234 estimate D2E/DX2 ! ! D67 D(12,13,14,22) -120.4854 estimate D2E/DX2 ! ! D68 D(19,13,14,15) -122.2451 estimate D2E/DX2 ! ! D69 D(19,13,14,20) -0.0057 estimate D2E/DX2 ! ! D70 D(19,13,14,22) 117.2749 estimate D2E/DX2 ! ! D71 D(23,13,14,15) 120.4742 estimate D2E/DX2 ! ! D72 D(23,13,14,20) -117.2864 estimate D2E/DX2 ! ! D73 D(23,13,14,22) -0.0058 estimate D2E/DX2 ! ! D74 D(13,14,15,2) 61.5541 estimate D2E/DX2 ! ! D75 D(13,14,15,10) -54.7397 estimate D2E/DX2 ! ! D76 D(13,14,15,21) -178.1174 estimate D2E/DX2 ! ! D77 D(20,14,15,2) -60.9674 estimate D2E/DX2 ! ! D78 D(20,14,15,10) -177.2613 estimate D2E/DX2 ! ! D79 D(20,14,15,21) 59.361 estimate D2E/DX2 ! ! D80 D(22,14,15,2) -177.3448 estimate D2E/DX2 ! ! D81 D(22,14,15,10) 66.3614 estimate D2E/DX2 ! ! D82 D(22,14,15,21) -57.0163 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164234 0.218978 0.000000 2 6 0 2.063708 -0.560292 -1.136205 3 6 0 2.063702 0.998341 -1.136098 4 1 0 0.380570 0.219004 1.078224 5 1 0 2.086476 -1.014459 -2.144530 6 1 0 2.086615 1.452650 -2.144357 7 1 0 -0.898734 0.218937 -0.278735 8 8 0 0.768738 1.371318 -0.617292 9 8 0 0.768826 -0.933358 -0.617236 10 6 0 3.093793 -0.451898 1.135468 11 6 0 3.093697 0.889457 1.135638 12 6 0 3.215855 1.521344 -0.235142 13 6 0 4.531623 0.992402 -0.871916 14 6 0 4.531665 -0.554149 -0.872189 15 6 0 3.215989 -1.083407 -0.235481 16 1 0 3.016615 -1.090905 2.000453 17 1 0 3.016429 1.528230 2.000789 18 1 0 3.198842 2.627401 -0.189318 19 1 0 4.646820 1.384704 -1.896068 20 1 0 4.646781 -0.946080 -1.896493 21 1 0 3.199113 -2.189478 -0.189952 22 1 0 5.393702 -0.936842 -0.297514 23 1 0 5.393582 1.374937 -0.297018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346535 0.000000 3 C 2.346509 1.558633 0.000000 4 H 1.099713 2.888590 2.888515 0.000000 5 H 3.132952 1.106122 2.251403 3.849375 0.000000 6 H 3.133012 2.251406 1.106123 3.849351 2.467109 7 H 1.098906 3.180961 3.180970 1.864928 3.730139 8 O 1.440265 2.382716 1.444023 2.086451 3.124231 9 O 1.440274 1.444031 2.382726 2.086448 2.018763 10 C 3.212737 2.496662 2.885185 2.795526 3.477003 11 C 3.212627 2.885120 2.496704 2.795329 3.924142 12 C 3.326235 2.544124 1.553290 3.385242 3.369207 13 C 4.520233 2.927680 2.482028 4.651068 3.409660 14 C 4.520276 2.482046 2.927578 4.651179 2.794582 15 C 3.326389 1.553288 2.544121 3.385513 2.219239 16 H 3.722054 3.320874 3.887280 3.084656 4.248751 17 H 3.721870 3.887201 3.320923 3.084307 4.951136 18 H 3.878813 3.513760 2.199721 3.917869 4.280579 19 H 5.004755 3.321576 2.720171 5.329743 3.517539 20 H 5.004725 2.720135 3.321336 5.329814 2.573200 21 H 3.879076 2.199724 3.513764 3.918321 2.537520 22 H 5.363932 3.454570 3.941707 5.325423 3.788830 23 H 5.363818 3.941752 3.454559 5.325201 4.478779 6 7 8 9 10 6 H 0.000000 7 H 3.730268 0.000000 8 O 2.018748 2.055010 0.000000 9 O 3.124372 2.055024 2.304676 0.000000 10 C 3.924151 4.288387 3.435428 2.951143 0.000000 11 C 3.477034 4.288304 2.951337 3.435149 1.341355 12 C 2.219235 4.316017 2.481316 3.487049 2.405651 13 C 2.794459 5.517145 3.790477 4.234626 2.860585 14 C 3.409388 5.517163 4.234621 3.790483 2.471562 15 C 3.369106 4.316123 3.487190 2.481302 1.514344 16 H 4.951164 4.715967 4.238877 3.453936 1.078186 17 H 4.248824 4.715822 3.454140 4.238536 2.162330 18 H 2.537571 4.753822 2.768811 4.332101 3.353830 19 H 2.573114 5.893042 4.083499 4.695494 3.869782 20 H 3.517072 5.892974 4.695307 4.083527 3.442205 21 H 4.280473 4.754019 4.332275 2.768881 2.187925 22 H 4.478541 6.397728 5.178818 4.635915 2.752851 23 H 3.788764 6.397649 4.635922 5.178719 3.267778 11 12 13 14 15 11 C 0.000000 12 C 1.514345 0.000000 13 C 2.471538 1.554512 0.000000 14 C 2.860615 2.538672 1.546551 0.000000 15 C 2.405642 2.604751 2.538686 1.554514 0.000000 16 H 2.162332 3.444042 3.858228 3.291741 2.244818 17 H 1.078187 2.244817 3.291711 3.858270 3.444035 18 H 2.187924 1.107137 2.217085 3.516389 3.711135 19 H 3.442194 2.196590 1.102750 2.195618 3.300969 20 H 3.869765 3.300881 2.195617 1.102751 2.196585 21 H 3.353825 3.711135 3.516393 2.217080 1.107136 22 H 3.267922 3.284751 2.189772 1.104451 2.183521 23 H 2.752756 2.183520 1.104452 2.189771 3.284685 16 17 18 19 20 16 H 0.000000 17 H 2.619135 0.000000 18 H 4.319040 2.457238 0.000000 19 H 4.895823 4.226614 2.560065 0.000000 20 H 4.226654 4.895821 4.216722 2.330784 0.000000 21 H 2.457243 4.319036 4.816879 4.216807 2.560091 22 H 3.309823 4.124343 4.187236 2.915953 1.764854 23 H 4.124163 3.309724 2.529259 1.764854 2.916016 21 22 23 21 H 0.000000 22 H 2.529207 0.000000 23 H 4.187148 2.311779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327387 -0.000003 0.334467 2 6 0 -0.427913 -0.779273 -0.801738 3 6 0 -0.427919 0.779360 -0.801631 4 1 0 -2.111051 0.000023 1.412691 5 1 0 -0.405145 -1.233440 -1.810063 6 1 0 -0.405006 1.233669 -1.809890 7 1 0 -3.390355 -0.000043 0.055732 8 8 0 -1.722883 1.152337 -0.282825 9 8 0 -1.722795 -1.152339 -0.282769 10 6 0 0.602172 -0.670879 1.469935 11 6 0 0.602076 0.670476 1.470105 12 6 0 0.724234 1.302363 0.099325 13 6 0 2.040002 0.773421 -0.537449 14 6 0 2.040044 -0.773130 -0.537722 15 6 0 0.724368 -1.302388 0.098986 16 1 0 0.524994 -1.309886 2.334920 17 1 0 0.524808 1.309249 2.335256 18 1 0 0.707221 2.408420 0.145149 19 1 0 2.155199 1.165723 -1.561601 20 1 0 2.155160 -1.165061 -1.562026 21 1 0 0.707492 -2.408459 0.144515 22 1 0 2.902081 -1.155823 0.036953 23 1 0 2.901961 1.155956 0.037449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267740 1.1684932 1.0611293 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3235755691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580883916 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14342 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42455 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31704 -0.30652 -0.30442 -0.26325 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18330 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20966 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34318 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50675 0.52665 0.53342 Alpha virt. eigenvalues -- 0.53512 0.56044 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93323 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97204 0.98270 1.01668 Alpha virt. eigenvalues -- 1.06267 1.10863 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28327 1.30324 Alpha virt. eigenvalues -- 1.39399 1.39412 1.47839 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58491 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74883 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80423 1.82675 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92177 1.95442 1.96234 1.96547 1.98436 Alpha virt. eigenvalues -- 2.02636 2.03305 2.05960 2.06030 2.10103 Alpha virt. eigenvalues -- 2.10362 2.13483 2.20943 2.21951 2.22759 Alpha virt. eigenvalues -- 2.24035 2.27063 2.28974 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40485 2.43587 2.43838 2.46782 Alpha virt. eigenvalues -- 2.47801 2.54198 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66277 2.69367 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77568 2.84213 2.86888 2.89192 2.92691 Alpha virt. eigenvalues -- 2.97424 3.13484 4.00049 4.17342 4.18038 Alpha virt. eigenvalues -- 4.26846 4.30004 4.42923 4.43132 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71886 4.98220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.665292 -0.054728 -0.054724 0.353233 0.006333 0.006334 2 C -0.054728 4.900517 0.324459 0.000802 0.365956 -0.032272 3 C -0.054724 0.324459 4.900520 0.000799 -0.032275 0.365957 4 H 0.353233 0.000802 0.000799 0.656668 -0.000473 -0.000474 5 H 0.006333 0.365956 -0.032275 -0.000473 0.615924 -0.004916 6 H 0.006334 -0.032272 0.365957 -0.000474 -0.004916 0.615916 7 H 0.363572 0.003480 0.003482 -0.057970 0.000141 0.000141 8 O 0.254465 -0.036062 0.239085 -0.049020 0.002221 -0.043018 9 O 0.254460 0.239081 -0.036056 -0.049024 -0.043019 0.002221 10 C -0.000391 -0.026579 -0.027335 0.001981 0.005474 0.000678 11 C -0.000390 -0.027332 -0.026576 0.001988 0.000678 0.005473 12 C -0.000416 -0.047065 0.340550 0.002861 0.002811 -0.057091 13 C -0.000066 -0.015272 -0.036217 -0.000108 0.000282 0.000321 14 C -0.000066 -0.036217 -0.015274 -0.000108 0.000322 0.000282 15 C -0.000413 0.340554 -0.047064 0.002861 -0.057091 0.002810 16 H -0.000153 0.002319 0.000099 0.000413 -0.000168 0.000017 17 H -0.000154 0.000099 0.002319 0.000413 0.000017 -0.000168 18 H -0.000357 0.005010 -0.035642 0.000105 -0.000145 -0.003871 19 H -0.000004 0.001405 -0.004648 -0.000003 -0.000351 0.005115 20 H -0.000004 -0.004648 0.001406 -0.000003 0.005115 -0.000352 21 H -0.000357 -0.035640 0.005010 0.000105 -0.003873 -0.000146 22 H 0.000002 0.003855 0.000212 0.000002 -0.000217 0.000020 23 H 0.000002 0.000212 0.003855 0.000002 0.000020 -0.000217 7 8 9 10 11 12 1 C 0.363572 0.254465 0.254460 -0.000391 -0.000390 -0.000416 2 C 0.003480 -0.036062 0.239081 -0.026579 -0.027332 -0.047065 3 C 0.003482 0.239085 -0.036056 -0.027335 -0.026576 0.340550 4 H -0.057970 -0.049020 -0.049024 0.001981 0.001988 0.002861 5 H 0.000141 0.002221 -0.043019 0.005474 0.000678 0.002811 6 H 0.000141 -0.043018 0.002221 0.000678 0.005473 -0.057091 7 H 0.608363 -0.033397 -0.033397 0.000430 0.000430 -0.000392 8 O -0.033397 8.276410 -0.048466 -0.001077 0.005838 -0.050772 9 O -0.033397 -0.048466 8.276431 0.005843 -0.001078 0.000025 10 C 0.000430 -0.001077 0.005843 4.947420 0.660132 -0.042519 11 C 0.000430 0.005838 -0.001078 0.660132 4.947433 0.358570 12 C -0.000392 -0.050772 0.000025 -0.042519 0.358570 5.078519 13 C 0.000013 0.002981 0.000216 -0.031481 -0.031750 0.324295 14 C 0.000013 0.000216 0.002981 -0.031745 -0.031483 -0.043318 15 C -0.000392 0.000028 -0.050777 0.358559 -0.042518 0.006106 16 H -0.000003 -0.000030 0.000196 0.369096 -0.046759 0.005174 17 H -0.000003 0.000196 -0.000030 -0.046760 0.369096 -0.044150 18 H -0.000002 0.000559 -0.000059 0.005949 -0.036214 0.369027 19 H 0.000000 0.000057 0.000001 0.000989 0.005331 -0.035466 20 H 0.000000 0.000001 0.000057 0.005331 0.000989 0.001162 21 H -0.000002 -0.000059 0.000559 -0.036213 0.005949 0.000120 22 H 0.000000 0.000001 -0.000063 -0.004828 0.002185 0.001585 23 H 0.000000 -0.000063 0.000001 0.002186 -0.004828 -0.025620 13 14 15 16 17 18 1 C -0.000066 -0.000066 -0.000413 -0.000153 -0.000154 -0.000357 2 C -0.015272 -0.036217 0.340554 0.002319 0.000099 0.005010 3 C -0.036217 -0.015274 -0.047064 0.000099 0.002319 -0.035642 4 H -0.000108 -0.000108 0.002861 0.000413 0.000413 0.000105 5 H 0.000282 0.000322 -0.057091 -0.000168 0.000017 -0.000145 6 H 0.000321 0.000282 0.002810 0.000017 -0.000168 -0.003871 7 H 0.000013 0.000013 -0.000392 -0.000003 -0.000003 -0.000002 8 O 0.002981 0.000216 0.000028 -0.000030 0.000196 0.000559 9 O 0.000216 0.002981 -0.050777 0.000196 -0.000030 -0.000059 10 C -0.031481 -0.031745 0.358559 0.369096 -0.046760 0.005949 11 C -0.031750 -0.031483 -0.042518 -0.046759 0.369096 -0.036214 12 C 0.324295 -0.043318 0.006106 0.005174 -0.044150 0.369027 13 C 5.119549 0.350679 -0.043319 -0.000074 0.003128 -0.035479 14 C 0.350679 5.119546 0.324300 0.003128 -0.000074 0.005141 15 C -0.043319 0.324300 5.078521 -0.044150 0.005175 0.000120 16 H -0.000074 0.003128 -0.044150 0.589152 -0.006060 -0.000128 17 H 0.003128 -0.000074 0.005175 -0.006060 0.589154 -0.005897 18 H -0.035479 0.005141 0.000120 -0.000128 -0.005897 0.605002 19 H 0.360644 -0.033266 0.001163 0.000019 -0.000189 -0.001911 20 H -0.033266 0.360645 -0.035469 -0.000189 0.000019 -0.000145 21 H 0.005141 -0.035481 0.369027 -0.005897 -0.000128 0.000002 22 H -0.031498 0.365786 -0.025618 0.000595 -0.000019 -0.000131 23 H 0.365785 -0.031498 0.001584 -0.000019 0.000595 -0.002446 19 20 21 22 23 1 C -0.000004 -0.000004 -0.000357 0.000002 0.000002 2 C 0.001405 -0.004648 -0.035640 0.003855 0.000212 3 C -0.004648 0.001406 0.005010 0.000212 0.003855 4 H -0.000003 -0.000003 0.000105 0.000002 0.000002 5 H -0.000351 0.005115 -0.003873 -0.000217 0.000020 6 H 0.005115 -0.000352 -0.000146 0.000020 -0.000217 7 H 0.000000 0.000000 -0.000002 0.000000 0.000000 8 O 0.000057 0.000001 -0.000059 0.000001 -0.000063 9 O 0.000001 0.000057 0.000559 -0.000063 0.000001 10 C 0.000989 0.005331 -0.036213 -0.004828 0.002186 11 C 0.005331 0.000989 0.005949 0.002185 -0.004828 12 C -0.035466 0.001162 0.000120 0.001585 -0.025620 13 C 0.360644 -0.033266 0.005141 -0.031498 0.365785 14 C -0.033266 0.360645 -0.035481 0.365786 -0.031498 15 C 0.001163 -0.035469 0.369027 -0.025618 0.001584 16 H 0.000019 -0.000189 -0.005897 0.000595 -0.000019 17 H -0.000189 0.000019 -0.000128 -0.000019 0.000595 18 H -0.001911 -0.000145 0.000002 -0.000131 -0.002446 19 H 0.608047 -0.008949 -0.000145 0.004490 -0.037340 20 H -0.008949 0.608049 -0.001910 -0.037340 0.004490 21 H -0.000145 -0.001910 0.605005 -0.002446 -0.000131 22 H 0.004490 -0.037340 -0.002446 0.590312 -0.010913 23 H -0.037340 0.004490 -0.000131 -0.010913 0.590315 Mulliken charges: 1 1 C 0.208532 2 C 0.128064 3 C 0.128057 4 H 0.134950 5 H 0.137235 6 H 0.137238 7 H 0.145493 8 O -0.520094 9 O -0.520104 10 C -0.115142 11 C -0.115167 12 C -0.143996 13 C -0.274506 14 C -0.274511 15 C -0.143997 16 H 0.133423 17 H 0.133422 18 H 0.131513 19 H 0.135012 20 H 0.135012 21 H 0.131511 22 H 0.144028 23 H 0.144027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488975 2 C 0.265299 3 C 0.265295 8 O -0.520094 9 O -0.520104 10 C 0.018281 11 C 0.018255 12 C -0.012483 13 C 0.004533 14 C 0.004530 15 C -0.012487 Electronic spatial extent (au): = 1341.9760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7046 Y= 0.0001 Z= 0.1955 Tot= 1.7158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1394 YY= -66.7183 ZZ= -62.0007 XY= -0.0001 XZ= -2.0644 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1866 YY= -1.7655 ZZ= 2.9521 XY= -0.0001 XZ= -2.0644 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8273 YYY= -0.0009 ZZZ= -1.9689 XYY= 6.9992 XXY= -0.0011 XXZ= 3.5837 XZZ= -5.4043 YZZ= 0.0004 YYZ= 1.8701 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1862 YYYY= -449.9141 ZZZZ= -349.9162 XXXY= 0.0013 XXXZ= -5.3059 YYYX= -0.0026 YYYZ= -0.0019 ZZZX= 2.1540 ZZZY= 0.0003 XXYY= -251.5238 XXZZ= -221.4187 YYZZ= -127.8586 XXYZ= 0.0007 YYXZ= 1.2662 ZZXY= 0.0005 N-N= 6.733235755691D+02 E-N=-2.511863257701D+03 KE= 4.957985428668D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020136985 -0.000001798 -0.023017649 2 6 -0.013463310 -0.006343778 0.003621518 3 6 -0.013465651 0.006343031 0.003621993 4 1 -0.007795162 -0.000000402 -0.001921169 5 1 0.006663869 0.005533401 0.005113860 6 1 0.006662881 -0.005533825 0.005115794 7 1 0.001934922 0.000000381 0.008365594 8 8 -0.002173574 -0.012200940 0.005519671 9 8 -0.002173218 0.012203215 0.005518744 10 6 -0.000501176 0.002992991 -0.006788126 11 6 -0.000500830 -0.002990637 -0.006787487 12 6 0.001092179 0.001550205 -0.004347104 13 6 0.008720471 0.008356004 -0.000686634 14 6 0.008720373 -0.008356071 -0.000690170 15 6 0.001091108 -0.001549257 -0.004346381 16 1 -0.000517256 0.000148937 0.007335197 17 1 -0.000516659 -0.000150871 0.007334742 18 1 -0.000210618 -0.008752990 -0.001315585 19 1 -0.001660992 -0.000836462 0.002913533 20 1 -0.001660489 0.000834916 0.002914484 21 1 -0.000212080 0.008753091 -0.001312620 22 1 -0.005085777 0.001277332 -0.003080769 23 1 -0.005085997 -0.001276475 -0.003081436 ------------------------------------------------------------------- Cartesian Forces: Max 0.023017649 RMS 0.006510141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014187296 RMS 0.002982012 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 --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27424 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33803 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50961 RFO step: Lambda=-7.61517958D-03 EMin= 3.63877704D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03096654 RMS(Int)= 0.00077280 Iteration 2 RMS(Cart)= 0.00073506 RMS(Int)= 0.00031025 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 -0.00342 0.00000 -0.00991 -0.00991 2.06825 R2 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06508 R3 2.72171 -0.01419 0.00000 -0.03470 -0.03455 2.68715 R4 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R5 2.94539 -0.00415 0.00000 -0.01626 -0.01611 2.92928 R6 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R7 2.72882 -0.00613 0.00000 -0.01557 -0.01562 2.71321 R8 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R9 2.09027 -0.00680 0.00000 -0.02013 -0.02013 2.07014 R10 2.72881 -0.00613 0.00000 -0.01556 -0.01561 2.71320 R11 2.93529 -0.00288 0.00000 -0.01035 -0.01024 2.92505 R12 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52447 R13 2.86169 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R14 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R15 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R16 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R17 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R18 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R19 2.92256 0.00294 0.00000 0.01419 0.01418 2.93673 R20 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R21 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R22 2.93761 0.00090 0.00000 0.00457 0.00457 2.94217 R23 2.08390 -0.00318 0.00000 -0.00931 -0.00931 2.07459 R24 2.08711 -0.00602 0.00000 -0.01771 -0.01771 2.06940 R25 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 A1 2.02526 -0.00736 0.00000 -0.07075 -0.07073 1.95453 A2 1.91520 0.00085 0.00000 0.00918 0.00888 1.92408 A3 1.91518 0.00085 0.00000 0.00917 0.00888 1.92406 A4 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A5 1.87268 0.00099 0.00000 0.01702 0.01635 1.88903 A6 1.85487 0.00470 0.00000 0.02653 0.02622 1.88110 A7 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96311 A8 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83414 A9 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A10 1.81316 0.00200 0.00000 0.04191 0.04268 1.85583 A11 1.95526 -0.00289 0.00000 -0.03931 -0.04074 1.91452 A12 1.94959 0.00284 0.00000 0.03563 0.03554 1.98513 A13 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A14 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83414 A15 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A16 1.81314 0.00200 0.00000 0.04191 0.04268 1.85582 A17 1.95525 -0.00289 0.00000 -0.03933 -0.04076 1.91450 A18 1.94961 0.00284 0.00000 0.03564 0.03555 1.98517 A19 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88973 A20 1.90047 -0.00080 0.00000 -0.01096 -0.01072 1.88975 A21 2.00109 -0.00009 0.00000 -0.00593 -0.00590 1.99519 A22 2.20503 -0.00451 0.00000 -0.02425 -0.02426 2.18077 A23 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A24 2.00110 -0.00009 0.00000 -0.00594 -0.00591 1.99519 A25 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A26 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A27 1.90150 -0.00122 0.00000 0.00058 0.00064 1.90214 A28 1.85008 0.00148 0.00000 0.00713 0.00702 1.85710 A29 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A30 1.87244 0.00145 0.00000 0.01384 0.01384 1.88629 A31 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A32 1.94969 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A33 1.91809 -0.00160 0.00000 -0.01077 -0.01079 1.90731 A34 1.92603 -0.00037 0.00000 -0.01056 -0.01061 1.91542 A35 1.90657 0.00021 0.00000 0.00161 0.00167 1.90824 A36 1.93433 0.00067 0.00000 0.00217 0.00205 1.93639 A37 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A38 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A39 1.91811 -0.00160 0.00000 -0.01078 -0.01079 1.90732 A40 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A41 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A42 1.92601 -0.00037 0.00000 -0.01057 -0.01061 1.91540 A43 1.90657 0.00021 0.00000 0.00162 0.00168 1.90825 A44 1.85322 -0.00006 0.00000 0.00518 0.00514 1.85836 A45 1.90146 -0.00122 0.00000 0.00058 0.00064 1.90210 A46 1.85010 0.00148 0.00000 0.00712 0.00701 1.85711 A47 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91470 A48 1.87247 0.00145 0.00000 0.01384 0.01384 1.88631 A49 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A50 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93887 D1 1.64559 0.00378 0.00000 0.04667 0.04684 1.69243 D2 -2.42311 -0.00418 0.00000 -0.02411 -0.02452 -2.44763 D3 -0.42403 -0.00035 0.00000 0.01588 0.01572 -0.40830 D4 -1.64571 -0.00378 0.00000 -0.04665 -0.04682 -1.69254 D5 2.42300 0.00418 0.00000 0.02412 0.02453 2.44753 D6 0.42391 0.00035 0.00000 -0.01587 -0.01571 0.40820 D7 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D8 1.97441 0.00139 0.00000 0.03734 0.03712 2.01153 D9 -2.21185 0.00398 0.00000 0.07897 0.07862 -2.13323 D10 -1.97472 -0.00139 0.00000 -0.03730 -0.03708 -2.01180 D11 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00015 D12 2.09676 0.00259 0.00000 0.04165 0.04152 2.13828 D13 2.21157 -0.00398 0.00000 -0.07891 -0.07857 2.13300 D14 -2.09706 -0.00259 0.00000 -0.04159 -0.04147 -2.13853 D15 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D16 -0.25818 0.00073 0.00000 0.01379 0.01354 -0.24465 D17 -2.35719 0.00076 0.00000 0.02704 0.02779 -2.32940 D18 1.81509 0.00150 0.00000 0.02972 0.02981 1.84491 D19 0.93840 0.00087 0.00000 0.00944 0.00940 0.94780 D20 -1.07163 -0.00099 0.00000 -0.01055 -0.01070 -1.08233 D21 3.09693 0.00043 0.00000 0.00518 0.00507 3.10200 D22 -3.11139 -0.00158 0.00000 -0.06270 -0.06206 3.10973 D23 1.16176 -0.00344 0.00000 -0.08269 -0.08216 1.07961 D24 -0.95286 -0.00202 0.00000 -0.06695 -0.06639 -1.01925 D25 -1.08535 0.00090 0.00000 -0.01232 -0.01245 -1.09780 D26 -3.09538 -0.00096 0.00000 -0.03232 -0.03254 -3.12792 D27 1.07318 0.00046 0.00000 -0.01658 -0.01677 1.05641 D28 0.25845 -0.00073 0.00000 -0.01382 -0.01357 0.24488 D29 2.35745 -0.00076 0.00000 -0.02707 -0.02782 2.32964 D30 -1.81483 -0.00150 0.00000 -0.02976 -0.02985 -1.84469 D31 -0.93819 -0.00087 0.00000 -0.00950 -0.00945 -0.94765 D32 1.07182 0.00099 0.00000 0.01050 0.01064 1.08246 D33 -3.09674 -0.00043 0.00000 -0.00523 -0.00512 -3.10187 D34 3.11160 0.00158 0.00000 0.06265 0.06202 -3.10957 D35 -1.16158 0.00344 0.00000 0.08265 0.08212 -1.07946 D36 0.95305 0.00202 0.00000 0.06692 0.06635 1.01940 D37 1.08556 -0.00090 0.00000 0.01228 0.01240 1.09797 D38 3.09557 0.00096 0.00000 0.03228 0.03250 3.12808 D39 -1.07299 -0.00046 0.00000 0.01654 0.01674 -1.05625 D40 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D41 3.14143 -0.00007 0.00000 0.00243 0.00234 -3.13941 D42 -3.14147 0.00007 0.00000 -0.00241 -0.00232 3.13940 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -0.98926 -0.00083 0.00000 -0.00829 -0.00831 -0.99757 D45 1.00626 0.00104 0.00000 0.00748 0.00753 1.01379 D46 -3.12907 0.00029 0.00000 0.00529 0.00536 -3.12371 D47 2.15218 -0.00089 0.00000 -0.00606 -0.00609 2.14610 D48 -2.13548 0.00098 0.00000 0.00971 0.00975 -2.12573 D49 0.01237 0.00023 0.00000 0.00751 0.00759 0.01996 D50 0.98926 0.00083 0.00000 0.00828 0.00830 0.99757 D51 -1.00625 -0.00104 0.00000 -0.00750 -0.00754 -1.01379 D52 3.12909 -0.00029 0.00000 -0.00530 -0.00538 3.12372 D53 -2.15222 0.00089 0.00000 0.00606 0.00609 -2.14613 D54 2.13546 -0.00098 0.00000 -0.00971 -0.00976 2.12570 D55 -0.01239 -0.00023 0.00000 -0.00752 -0.00759 -0.01998 D56 -1.07422 0.00017 0.00000 -0.00566 -0.00589 -1.08011 D57 1.06418 -0.00030 0.00000 -0.01720 -0.01729 1.04689 D58 3.09536 -0.00046 0.00000 -0.01603 -0.01618 3.07918 D59 0.95551 0.00017 0.00000 0.00504 0.00509 0.96060 D60 3.09392 -0.00030 0.00000 -0.00650 -0.00632 3.08760 D61 -1.15809 -0.00045 0.00000 -0.00533 -0.00521 -1.16329 D62 3.10885 0.00081 0.00000 0.01120 0.01108 3.11992 D63 -1.03593 0.00034 0.00000 -0.00033 -0.00033 -1.03626 D64 0.99525 0.00018 0.00000 0.00083 0.00078 0.99603 D65 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00008 D66 2.13339 -0.00110 0.00000 -0.01917 -0.01916 2.11422 D67 -2.10287 -0.00001 0.00000 -0.00340 -0.00334 -2.10620 D68 -2.13358 0.00110 0.00000 0.01920 0.01919 -2.11439 D69 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D70 2.04683 0.00109 0.00000 0.01578 0.01583 2.06267 D71 2.10267 0.00001 0.00000 0.00342 0.00336 2.10603 D72 -2.04703 -0.00109 0.00000 -0.01577 -0.01582 -2.06285 D73 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D74 1.07432 -0.00017 0.00000 0.00565 0.00587 1.08020 D75 -0.95539 -0.00017 0.00000 -0.00505 -0.00510 -0.96049 D76 -3.10874 -0.00081 0.00000 -0.01122 -0.01109 -3.11983 D77 -1.06408 0.00030 0.00000 0.01719 0.01728 -1.04680 D78 -3.09379 0.00030 0.00000 0.00648 0.00631 -3.08749 D79 1.03605 -0.00034 0.00000 0.00032 0.00032 1.03636 D80 -3.09525 0.00046 0.00000 0.01603 0.01617 -3.07908 D81 1.15822 0.00045 0.00000 0.00532 0.00519 1.16342 D82 -0.99512 -0.00018 0.00000 -0.00084 -0.00079 -0.99592 Item Value Threshold Converged? Maximum Force 0.014187 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.169754 0.001800 NO RMS Displacement 0.031017 0.001200 NO Predicted change in Energy=-4.142423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148491 0.218958 -0.043669 2 6 0 2.056279 -0.556021 -1.103681 3 6 0 2.056262 0.994089 -1.103553 4 1 0 0.290740 0.218953 1.041516 5 1 0 2.141383 -0.974770 -2.112377 6 1 0 2.141488 1.413008 -2.112166 7 1 0 -0.909405 0.218924 -0.317618 8 8 0 0.757185 1.367772 -0.619642 9 8 0 0.757276 -0.929816 -0.619641 10 6 0 3.113621 -0.449156 1.150403 11 6 0 3.113546 0.886738 1.150572 12 6 0 3.220980 1.510099 -0.224308 13 6 0 4.532960 0.996147 -0.886576 14 6 0 4.532996 -0.557906 -0.886835 15 6 0 3.221095 -1.072151 -0.224639 16 1 0 3.046209 -1.071688 2.038359 17 1 0 3.046069 1.509037 2.038687 18 1 0 3.200027 2.602633 -0.188806 19 1 0 4.610898 1.388792 -1.908819 20 1 0 4.610859 -0.950204 -1.909216 21 1 0 3.200257 -2.164697 -0.189420 22 1 0 5.394760 -0.950650 -0.337009 23 1 0 5.394654 1.388744 -0.336536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316004 0.000000 3 C 2.315982 1.550110 0.000000 4 H 1.094468 2.884369 2.884307 0.000000 5 H 3.110653 1.095473 2.213905 3.846674 0.000000 6 H 3.110704 2.213906 1.095472 3.846655 2.387778 7 H 1.092792 3.164446 3.164453 1.813172 3.735422 8 O 1.421980 2.371270 1.435762 2.072873 3.103509 9 O 1.421986 1.435767 2.371275 2.072866 2.036181 10 C 3.265605 2.492044 2.877721 2.902910 3.444887 11 C 3.265531 2.877677 2.492078 2.902769 3.880354 12 C 3.337643 2.529561 1.547871 3.443207 3.302258 13 C 4.531896 2.930923 2.486184 4.724193 3.332678 14 C 4.531924 2.486193 2.930847 4.724277 2.719475 15 C 3.337755 1.547870 2.529560 3.443412 2.176882 16 H 3.794387 3.334410 3.888321 3.201884 4.249319 17 H 3.794268 3.888268 3.334451 3.201641 4.921290 18 H 3.874899 3.481702 2.175402 3.957218 4.197459 19 H 4.975979 3.310079 2.707472 5.360668 3.424378 20 H 4.975936 2.707425 3.309884 5.360708 2.477941 21 H 3.875091 2.175407 3.481708 3.957560 2.496979 22 H 5.383063 3.448039 3.938930 5.414733 3.706343 23 H 5.382973 3.938955 3.448032 5.414553 4.395859 6 7 8 9 10 6 H 0.000000 7 H 3.735532 0.000000 8 O 2.036166 2.046605 0.000000 9 O 3.103627 2.046619 2.297588 0.000000 10 C 3.880342 4.334300 3.462236 2.986043 0.000000 11 C 3.444898 4.334247 2.986217 3.462013 1.335894 12 C 2.176865 4.328501 2.499366 3.489887 2.395837 13 C 2.719371 5.526946 3.803398 4.246925 2.872753 14 C 3.332454 5.526953 4.246926 3.803390 2.485315 15 C 3.302170 4.328574 3.490001 2.499338 1.513412 16 H 4.921290 4.781547 4.272653 3.510599 1.086535 17 H 4.249362 4.781458 3.510792 4.272387 2.151310 18 H 2.497004 4.752483 2.770917 4.316346 3.333821 19 H 2.477886 5.862957 4.063683 4.678496 3.870236 20 H 3.423997 5.862881 4.678336 4.063684 3.442970 21 H 4.197370 4.752621 4.316483 2.770953 2.178465 22 H 4.395662 6.411769 5.192501 4.646135 2.769022 23 H 3.706284 6.411708 4.646150 5.192412 3.285114 11 12 13 14 15 11 C 0.000000 12 C 1.513412 0.000000 13 C 2.485292 1.556932 0.000000 14 C 2.872780 2.537119 1.554053 0.000000 15 C 2.395834 2.582250 2.537126 1.556932 0.000000 16 H 2.151310 3.437417 3.878353 3.321336 2.269746 17 H 1.086535 2.269745 3.321305 3.878388 3.437414 18 H 2.178464 1.093311 2.200997 3.500437 3.675019 19 H 3.442962 2.187273 1.097827 2.200035 3.290023 20 H 3.870221 3.289951 2.200033 1.097827 2.187262 21 H 3.333819 3.675020 3.500437 2.200990 1.093312 22 H 3.285244 3.285317 2.198805 1.095077 2.179956 23 H 2.768927 2.179950 1.095077 2.198802 3.285253 16 17 18 19 20 16 H 0.000000 17 H 2.580726 0.000000 18 H 4.299368 2.486238 0.000000 19 H 4.907385 4.248053 2.534247 0.000000 20 H 4.248087 4.907380 4.192006 2.338996 0.000000 21 H 2.486242 4.299367 4.767330 4.192078 2.534263 22 H 3.342562 4.148535 4.179071 2.925409 1.756798 23 H 4.148380 3.342456 2.512317 1.756800 2.925463 21 22 23 21 H 0.000000 22 H 2.512277 0.000000 23 H 4.178991 2.339394 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340910 -0.000004 0.301143 2 6 0 -0.438858 -0.775015 -0.769104 3 6 0 -0.438865 0.775095 -0.769005 4 1 0 -2.192825 0.000011 1.385547 5 1 0 -0.359185 -1.193784 -1.778235 6 1 0 -0.359064 1.193994 -1.778071 7 1 0 -3.400266 -0.000037 0.032889 8 8 0 -1.735318 1.148795 -0.278119 9 8 0 -1.735240 -1.148793 -0.278075 10 6 0 0.630597 -0.668113 1.479256 11 6 0 0.630531 0.667781 1.479400 12 6 0 0.730570 1.291115 0.103950 13 6 0 2.038964 0.777142 -0.565358 14 6 0 2.038990 -0.776911 -0.565587 15 6 0 0.730668 -1.291136 0.103668 16 1 0 0.567959 -1.290628 2.367575 17 1 0 0.567837 1.290098 2.367854 18 1 0 0.709815 2.383650 0.139543 19 1 0 2.111403 1.169767 -1.588012 20 1 0 2.111349 -1.169229 -1.588365 21 1 0 0.710013 -2.383680 0.139020 22 1 0 2.903697 -1.169650 -0.020397 23 1 0 2.903608 1.169744 -0.019970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391611 1.1592985 1.0568941 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1805992035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000009 -0.002836 0.000003 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585297448 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007219944 -0.000001393 -0.008409995 2 6 -0.005315104 -0.002357217 0.001622488 3 6 -0.005314379 0.002356402 0.001620904 4 1 -0.002040213 0.000000235 0.002507304 5 1 0.001169992 0.000409544 -0.000768834 6 1 0.001168983 -0.000409345 -0.000768914 7 1 -0.002194755 -0.000000097 0.002038027 8 8 0.003023215 -0.005487823 0.001040487 9 8 0.003021508 0.005489124 0.001038387 10 6 -0.000014383 -0.003865298 -0.001269050 11 6 -0.000015947 0.003865797 -0.001267452 12 6 0.000152720 0.000403017 0.000862168 13 6 0.000743455 0.001055117 -0.000598286 14 6 0.000743354 -0.001055161 -0.000598663 15 6 0.000152424 -0.000402863 0.000862037 16 1 -0.000092215 0.001079954 0.000858166 17 1 -0.000092029 -0.001080280 0.000857884 18 1 0.000083440 0.000378346 -0.000030934 19 1 -0.000555122 -0.000226205 0.000032146 20 1 -0.000554701 0.000226084 0.000032309 21 1 0.000082605 -0.000378151 -0.000030707 22 1 -0.000686380 0.000214859 0.000185431 23 1 -0.000686411 -0.000214644 0.000185098 ------------------------------------------------------------------- Cartesian Forces: Max 0.008409995 RMS 0.002236143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986684 RMS 0.000910040 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2844D-01 Trust test= 1.07D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02893 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25524 0.25745 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32012 0.32905 0.32975 0.33014 Eigenvalues --- 0.33177 0.33195 0.33358 0.33380 0.33766 Eigenvalues --- 0.34311 0.34766 0.35896 0.36214 0.36248 Eigenvalues --- 0.38949 0.39005 0.51771 RFO step: Lambda=-4.97038358D-04 EMin= 3.65828589D-03 Quartic linear search produced a step of 0.17045. Iteration 1 RMS(Cart)= 0.00715288 RMS(Int)= 0.00008105 Iteration 2 RMS(Cart)= 0.00004996 RMS(Int)= 0.00006251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06825 0.00222 -0.00169 0.00878 0.00709 2.07533 R2 2.06508 0.00161 -0.00197 0.00682 0.00485 2.06993 R3 2.68715 -0.00398 -0.00589 -0.00924 -0.01508 2.67207 R4 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67208 R5 2.92928 0.00012 -0.00275 0.00526 0.00251 2.93179 R6 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R7 2.71321 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R8 2.92505 -0.00009 -0.00175 0.00099 -0.00074 2.92431 R9 2.07014 0.00064 -0.00343 0.00445 0.00101 2.07116 R10 2.71320 -0.00499 -0.00266 -0.01288 -0.01555 2.69764 R11 2.92505 -0.00009 -0.00175 0.00099 -0.00074 2.92431 R12 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R13 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R14 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R15 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R16 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R17 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R18 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R19 2.93673 0.00115 0.00242 0.00265 0.00506 2.94180 R20 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R21 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R22 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R23 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R24 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R25 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 A1 1.95453 -0.00241 -0.01206 -0.01930 -0.03134 1.92319 A2 1.92408 0.00046 0.00151 0.00385 0.00527 1.92936 A3 1.92406 0.00047 0.00151 0.00385 0.00528 1.92934 A4 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A5 1.88903 0.00064 0.00279 0.00636 0.00896 1.89799 A6 1.88110 0.00030 0.00447 -0.00040 0.00400 1.88509 A7 1.96311 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A8 1.83414 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A9 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A10 1.85583 0.00076 0.00727 0.00710 0.01452 1.87036 A11 1.91452 -0.00038 -0.00694 0.00025 -0.00697 1.90755 A12 1.98513 0.00010 0.00606 -0.00545 0.00060 1.98573 A13 1.96312 -0.00018 -0.00526 -0.00184 -0.00733 1.95578 A14 1.83414 -0.00067 0.00035 -0.00270 -0.00240 1.83173 A15 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A16 1.85582 0.00076 0.00727 0.00710 0.01452 1.87034 A17 1.91450 -0.00038 -0.00695 0.00026 -0.00696 1.90753 A18 1.98517 0.00010 0.00606 -0.00546 0.00060 1.98576 A19 1.88973 0.00056 -0.00183 0.00381 0.00204 1.89177 A20 1.88975 0.00056 -0.00183 0.00381 0.00203 1.89178 A21 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A22 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A23 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A24 1.99519 -0.00002 -0.00101 0.00279 0.00178 1.99698 A25 2.18077 -0.00140 -0.00413 -0.00863 -0.01277 2.16800 A26 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A27 1.90214 -0.00001 0.00011 -0.00130 -0.00118 1.90096 A28 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A29 1.91469 0.00034 -0.00215 0.00405 0.00189 1.91658 A30 1.88629 0.00027 0.00236 -0.00012 0.00223 1.88852 A31 1.96139 -0.00001 0.00048 0.00274 0.00319 1.96458 A32 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A33 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A34 1.91542 -0.00019 -0.00181 -0.00204 -0.00385 1.91157 A35 1.90824 -0.00025 0.00028 -0.00362 -0.00333 1.90492 A36 1.93639 -0.00003 0.00035 -0.00148 -0.00115 1.93524 A37 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A38 1.85836 0.00031 0.00088 0.00496 0.00583 1.86419 A39 1.90732 0.00017 -0.00184 0.00313 0.00129 1.90860 A40 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A41 1.93754 -0.00001 0.00221 -0.00108 0.00113 1.93867 A42 1.91540 -0.00019 -0.00181 -0.00203 -0.00385 1.91155 A43 1.90825 -0.00025 0.00029 -0.00362 -0.00332 1.90493 A44 1.85836 0.00031 0.00088 0.00497 0.00583 1.86418 A45 1.90210 -0.00001 0.00011 -0.00129 -0.00117 1.90094 A46 1.85711 -0.00083 0.00120 -0.00779 -0.00662 1.85049 A47 1.91470 0.00034 -0.00215 0.00405 0.00188 1.91658 A48 1.88631 0.00027 0.00236 -0.00013 0.00222 1.88854 A49 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A50 1.93887 0.00019 -0.00184 0.00174 -0.00010 1.93878 D1 1.69243 0.00108 0.00798 0.01028 0.01832 1.71075 D2 -2.44763 -0.00119 -0.00418 -0.00705 -0.01135 -2.45898 D3 -0.40830 0.00005 0.00268 0.00357 0.00623 -0.40207 D4 -1.69254 -0.00108 -0.00798 -0.01025 -0.01829 -1.71083 D5 2.44753 0.00119 0.00418 0.00708 0.01137 2.45890 D6 0.40820 -0.00005 -0.00268 -0.00354 -0.00620 0.40200 D7 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D8 2.01153 0.00043 0.00633 0.00600 0.01228 2.02380 D9 -2.13323 0.00035 0.01340 -0.00078 0.01256 -2.12067 D10 -2.01180 -0.00042 -0.00632 -0.00592 -0.01219 -2.02399 D11 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00010 D12 2.13828 -0.00008 0.00708 -0.00673 0.00032 2.13861 D13 2.13300 -0.00035 -0.01339 0.00085 -0.01248 2.12052 D14 -2.13853 0.00008 -0.00707 0.00680 -0.00024 -2.13877 D15 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00006 D16 -0.24465 0.00013 0.00231 0.00213 0.00439 -0.24025 D17 -2.32940 0.00030 0.00474 0.00219 0.00707 -2.32233 D18 1.84491 0.00018 0.00508 0.00029 0.00538 1.85028 D19 0.94780 -0.00021 0.00160 -0.00430 -0.00271 0.94509 D20 -1.08233 -0.00007 -0.00182 0.00062 -0.00124 -1.08357 D21 3.10200 0.00000 0.00086 0.00088 0.00172 3.10372 D22 3.10973 -0.00044 -0.01058 -0.00481 -0.01527 3.09446 D23 1.07961 -0.00031 -0.01400 0.00010 -0.01380 1.06580 D24 -1.01925 -0.00024 -0.01132 0.00036 -0.01084 -1.03009 D25 -1.09780 0.00033 -0.00212 0.00084 -0.00130 -1.09909 D26 -3.12792 0.00046 -0.00555 0.00575 0.00017 -3.12775 D27 1.05641 0.00053 -0.00286 0.00602 0.00313 1.05954 D28 0.24488 -0.00013 -0.00231 -0.00220 -0.00446 0.24042 D29 2.32964 -0.00030 -0.00474 -0.00225 -0.00714 2.32249 D30 -1.84469 -0.00018 -0.00509 -0.00035 -0.00544 -1.85013 D31 -0.94765 0.00021 -0.00161 0.00425 0.00265 -0.94499 D32 1.08246 0.00007 0.00181 -0.00066 0.00119 1.08365 D33 -3.10187 0.00000 -0.00087 -0.00092 -0.00177 -3.10364 D34 -3.10957 0.00044 0.01057 0.00476 0.01521 -3.09436 D35 -1.07946 0.00031 0.01400 -0.00015 0.01375 -1.06571 D36 1.01940 0.00024 0.01131 -0.00042 0.01078 1.03018 D37 1.09797 -0.00033 0.00211 -0.00089 0.00124 1.09920 D38 3.12808 -0.00046 0.00554 -0.00580 -0.00023 3.12785 D39 -1.05625 -0.00053 0.00285 -0.00607 -0.00319 -1.05944 D40 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D41 -3.13941 -0.00003 0.00040 -0.00136 -0.00096 -3.14038 D42 3.13940 0.00003 -0.00040 0.00136 0.00097 3.14037 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -0.99757 0.00044 -0.00142 0.00415 0.00273 -0.99484 D45 1.01379 -0.00040 0.00128 -0.00579 -0.00450 1.00929 D46 -3.12371 0.00003 0.00091 -0.00188 -0.00095 -3.12466 D47 2.14610 0.00042 -0.00104 0.00287 0.00183 2.14793 D48 -2.12573 -0.00042 0.00166 -0.00706 -0.00540 -2.13113 D49 0.01996 0.00000 0.00129 -0.00316 -0.00185 0.01811 D50 0.99757 -0.00044 0.00142 -0.00414 -0.00273 0.99484 D51 -1.01379 0.00040 -0.00129 0.00579 0.00450 -1.00929 D52 3.12372 -0.00003 -0.00092 0.00189 0.00095 3.12466 D53 -2.14613 -0.00042 0.00104 -0.00287 -0.00182 -2.14795 D54 2.12570 0.00042 -0.00166 0.00707 0.00541 2.13111 D55 -0.01998 0.00000 -0.00129 0.00316 0.00186 -0.01812 D56 -1.08011 0.00005 -0.00100 0.00018 -0.00086 -1.08097 D57 1.04689 0.00000 -0.00295 -0.00094 -0.00390 1.04299 D58 3.07918 0.00011 -0.00276 0.00181 -0.00097 3.07821 D59 0.96060 -0.00025 0.00087 -0.00541 -0.00454 0.95606 D60 3.08760 -0.00031 -0.00108 -0.00653 -0.00757 3.08003 D61 -1.16329 -0.00019 -0.00089 -0.00378 -0.00465 -1.16794 D62 3.11992 0.00004 0.00189 -0.00093 0.00093 3.12085 D63 -1.03626 -0.00001 -0.00006 -0.00205 -0.00211 -1.03837 D64 0.99603 0.00010 0.00013 0.00069 0.00082 0.99685 D65 -0.00008 0.00000 0.00000 0.00002 0.00003 -0.00005 D66 2.11422 -0.00015 -0.00327 -0.00140 -0.00466 2.10956 D67 -2.10620 0.00020 -0.00057 0.00316 0.00261 -2.10360 D68 -2.11439 0.00015 0.00327 0.00144 0.00471 -2.10968 D69 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00007 D70 2.06267 0.00035 0.00270 0.00458 0.00729 2.06996 D71 2.10603 -0.00020 0.00057 -0.00311 -0.00255 2.10348 D72 -2.06285 -0.00035 -0.00270 -0.00453 -0.00724 -2.07009 D73 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00007 D74 1.08020 -0.00005 0.00100 -0.00021 0.00083 1.08103 D75 -0.96049 0.00025 -0.00087 0.00537 0.00450 -0.95599 D76 -3.11983 -0.00004 -0.00189 0.00090 -0.00096 -3.12079 D77 -1.04680 0.00000 0.00295 0.00091 0.00387 -1.04293 D78 -3.08749 0.00031 0.00108 0.00649 0.00754 -3.07995 D79 1.03636 0.00001 0.00005 0.00202 0.00208 1.03844 D80 -3.07908 -0.00011 0.00276 -0.00184 0.00094 -3.07814 D81 1.16342 0.00019 0.00089 0.00375 0.00461 1.16803 D82 -0.99592 -0.00010 -0.00014 -0.00073 -0.00085 -0.99677 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028829 0.001800 NO RMS Displacement 0.007166 0.001200 NO Predicted change in Energy=-3.525553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156836 0.218935 -0.053596 2 6 0 2.057797 -0.556672 -1.100371 3 6 0 2.057773 0.994766 -1.100220 4 1 0 0.277638 0.218889 1.037958 5 1 0 2.156639 -0.968170 -2.111379 6 1 0 2.156688 1.406469 -2.111137 7 1 0 -0.906561 0.218916 -0.316275 8 8 0 0.764824 1.362985 -0.620071 9 8 0 0.764906 -0.925030 -0.620160 10 6 0 3.114108 -0.450303 1.151785 11 6 0 3.114050 0.887907 1.151953 12 6 0 3.220802 1.513293 -0.220911 13 6 0 4.528435 0.997479 -0.889969 14 6 0 4.528471 -0.559254 -0.890203 15 6 0 3.220898 -1.075334 -0.221237 16 1 0 3.045521 -1.061789 2.048114 17 1 0 3.045414 1.499164 2.048436 18 1 0 3.200976 2.605736 -0.186857 19 1 0 4.595986 1.388721 -1.912861 20 1 0 4.595973 -0.950182 -1.913219 21 1 0 3.201159 -2.167787 -0.187457 22 1 0 5.390195 -0.952579 -0.343854 23 1 0 5.390104 1.390677 -0.343441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304551 0.000000 3 C 2.304538 1.551439 0.000000 4 H 1.098218 2.888409 2.888368 0.000000 5 H 3.105302 1.096010 2.210280 3.854617 0.000000 6 H 3.105337 2.210283 1.096009 3.854604 2.374639 7 H 1.095360 3.162872 3.162877 1.798965 3.743630 8 O 1.413998 2.363800 1.427531 2.072526 3.097649 9 O 1.414002 1.427535 2.363806 2.072519 2.040224 10 C 3.262864 2.489842 2.876734 2.916562 3.439938 11 C 3.262819 2.876707 2.489864 2.916472 3.874403 12 C 3.330352 2.531953 1.547480 3.452890 3.296054 13 C 4.518465 2.926382 2.479594 4.732058 3.313765 14 C 4.518483 2.479598 2.926335 4.732113 2.698902 15 C 3.330422 1.547479 2.531953 3.453022 2.171812 16 H 3.794989 3.338218 3.888069 3.212744 4.254440 17 H 3.794919 3.888037 3.338246 3.212593 4.917491 18 H 3.870577 3.484565 2.176320 3.967760 4.191328 19 H 4.952910 3.299560 2.694088 5.359474 3.397758 20 H 4.952875 2.694051 3.299432 5.359495 2.447436 21 H 3.870693 2.176322 3.484568 3.967976 2.496313 22 H 5.370731 3.440049 3.933101 5.424019 3.685142 23 H 5.370669 3.933114 3.440043 5.423897 4.375507 6 7 8 9 10 6 H 0.000000 7 H 3.743702 0.000000 8 O 2.040209 2.048100 0.000000 9 O 3.097734 2.048112 2.288015 0.000000 10 C 3.874392 4.332302 3.456389 2.980588 0.000000 11 C 3.439942 4.332269 2.980710 3.456241 1.338210 12 C 2.171798 4.326620 2.492740 3.483711 2.398205 13 C 2.698835 5.520369 3.790938 4.234736 2.874918 14 C 3.313623 5.520373 4.234739 3.790928 2.486365 15 C 3.295999 4.326665 3.483786 2.492714 1.512368 16 H 4.917488 4.780115 4.266183 3.512776 1.087210 17 H 4.254465 4.780063 3.512914 4.266009 2.146886 18 H 2.496324 4.752423 2.768925 4.311438 3.337496 19 H 2.447407 5.847697 4.043485 4.658507 3.869112 20 H 3.397512 5.847641 4.658399 4.043477 3.440938 21 H 4.191273 4.752506 4.311523 2.768936 2.179656 22 H 4.375381 6.404866 5.179980 4.633616 2.769439 23 H 3.685102 6.404823 4.633629 5.179916 3.287106 11 12 13 14 15 11 C 0.000000 12 C 1.512368 0.000000 13 C 2.486350 1.556793 0.000000 14 C 2.874937 2.540354 1.556733 0.000000 15 C 2.398204 2.588627 2.540356 1.556792 0.000000 16 H 2.146886 3.436604 3.882261 3.329473 2.276158 17 H 1.087211 2.276158 3.329453 3.882285 3.436604 18 H 2.179657 1.093154 2.200682 3.503441 3.681284 19 H 3.440935 2.183883 1.097243 2.201134 3.289988 20 H 3.869102 3.289941 2.201133 1.097243 2.183873 21 H 3.337495 3.681284 3.503440 2.200679 1.093153 22 H 3.287198 3.286625 2.200818 1.093513 2.176225 23 H 2.769370 2.176217 1.093513 2.200816 3.286578 16 17 18 19 20 16 H 0.000000 17 H 2.560953 0.000000 18 H 4.297675 2.499047 0.000000 19 H 4.908999 4.255390 2.531061 0.000000 20 H 4.255411 4.908996 4.191765 2.338902 0.000000 21 H 2.499046 4.297674 4.773523 4.191814 2.531072 22 H 3.351259 4.151156 4.180782 2.928180 1.758891 23 H 4.151048 3.351182 2.508619 1.758893 2.928218 21 22 23 21 H 0.000000 22 H 2.508598 0.000000 23 H 4.180726 2.343256 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334021 -0.000004 0.291930 2 6 0 -0.439020 -0.775691 -0.765537 3 6 0 -0.439024 0.775748 -0.765469 4 1 0 -2.207048 0.000006 1.382783 5 1 0 -0.345901 -1.187244 -1.777066 6 1 0 -0.345822 1.187395 -1.776950 7 1 0 -3.398887 -0.000025 0.035269 8 8 0 -1.729233 1.144008 -0.278035 9 8 0 -1.729178 -1.144007 -0.278003 10 6 0 0.630012 -0.669215 1.480604 11 6 0 0.629971 0.668995 1.480701 12 6 0 0.728966 1.294307 0.107222 13 6 0 2.032788 0.778442 -0.569192 14 6 0 2.032804 -0.778292 -0.569344 15 6 0 0.729028 -1.294320 0.107033 16 1 0 0.566487 -1.280653 2.377339 17 1 0 0.566413 1.280300 2.377525 18 1 0 0.709346 2.386752 0.141329 19 1 0 2.094558 1.169628 -1.592471 20 1 0 2.094515 -1.169275 -1.592705 21 1 0 0.709468 -2.386771 0.140982 22 1 0 2.897599 -1.171599 -0.027856 23 1 0 2.897539 1.171657 -0.027568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388868 1.1640829 1.0613242 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1164720286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000013 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585671971 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156996 -0.000000662 -0.000791853 2 6 -0.001302464 -0.001202493 0.000418111 3 6 -0.001302163 0.001201840 0.000416742 4 1 -0.000119036 0.000000306 0.000783797 5 1 -0.000083050 -0.000147682 -0.000558171 6 1 -0.000083479 0.000147347 -0.000558651 7 1 -0.000715319 -0.000000238 -0.000118294 8 8 0.001055080 -0.000973463 -0.000146901 9 8 0.001054206 0.000974670 -0.000149250 10 6 0.000138822 -0.001016825 -0.000234654 11 6 0.000138048 0.001016989 -0.000234357 12 6 0.000279217 -0.000616389 0.000753074 13 6 -0.000021005 -0.000300972 -0.000039608 14 6 -0.000021104 0.000300948 -0.000040115 15 6 0.000279239 0.000616471 0.000753244 16 1 -0.000024209 0.000407848 -0.000168910 17 1 -0.000024261 -0.000407898 -0.000169038 18 1 -0.000008135 0.000467554 0.000034018 19 1 0.000017515 -0.000060309 -0.000162566 20 1 0.000017931 0.000060433 -0.000162543 21 1 -0.000008491 -0.000467580 0.000033904 22 1 0.000444690 0.000082840 0.000171212 23 1 0.000444963 -0.000082736 0.000170809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302464 RMS 0.000526065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800717 RMS 0.000250248 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5588D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08290 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20475 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27634 0.28067 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33179 0.33195 0.33353 0.33380 0.33766 Eigenvalues --- 0.34048 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37858 0.39016 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13221659D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08139 -0.08139 Iteration 1 RMS(Cart)= 0.00557473 RMS(Int)= 0.00002285 Iteration 2 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 R2 2.06993 0.00072 0.00040 0.00205 0.00245 2.07238 R3 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67051 R4 2.67208 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R5 2.93179 0.00064 0.00020 0.00274 0.00294 2.93474 R6 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R7 2.69765 -0.00075 -0.00127 -0.00196 -0.00322 2.69443 R8 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R9 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R10 2.69764 -0.00075 -0.00127 -0.00195 -0.00322 2.69442 R11 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R12 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R13 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R14 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R15 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R16 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R17 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R18 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R19 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R20 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R21 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R22 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R23 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R24 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R25 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 A1 1.92319 -0.00014 -0.00255 -0.00143 -0.00398 1.91921 A2 1.92936 0.00011 0.00043 0.00013 0.00056 1.92992 A3 1.92934 0.00011 0.00043 0.00013 0.00057 1.92991 A4 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A5 1.89799 0.00025 0.00073 0.00115 0.00188 1.89987 A6 1.88509 -0.00059 0.00033 -0.00108 -0.00079 1.88430 A7 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A8 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A9 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A10 1.87036 -0.00009 0.00118 -0.00090 0.00029 1.87064 A11 1.90755 0.00001 -0.00057 0.00030 -0.00028 1.90727 A12 1.98573 0.00042 0.00005 0.00309 0.00314 1.98887 A13 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A14 1.83173 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A15 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A16 1.87034 -0.00009 0.00118 -0.00089 0.00029 1.87063 A17 1.90753 0.00001 -0.00057 0.00030 -0.00027 1.90726 A18 1.98576 0.00042 0.00005 0.00308 0.00313 1.98889 A19 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 A20 1.89178 0.00060 0.00017 0.00421 0.00435 1.89613 A21 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A22 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A23 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A24 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A25 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A26 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A27 1.90096 0.00009 -0.00010 0.00039 0.00029 1.90125 A28 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A29 1.91658 -0.00009 0.00015 -0.00037 -0.00021 1.91636 A30 1.88852 -0.00016 0.00018 -0.00048 -0.00029 1.88822 A31 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A32 1.93878 0.00006 -0.00001 -0.00022 -0.00022 1.93856 A33 1.90860 0.00005 0.00011 -0.00006 0.00005 1.90865 A34 1.91157 0.00001 -0.00031 0.00051 0.00020 1.91177 A35 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90671 A36 1.93524 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A37 1.93867 -0.00022 0.00009 -0.00194 -0.00184 1.93682 A38 1.86419 0.00004 0.00047 0.00044 0.00092 1.86510 A39 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A40 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A41 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A42 1.91155 0.00001 -0.00031 0.00052 0.00021 1.91176 A43 1.90493 0.00015 -0.00027 0.00207 0.00180 1.90672 A44 1.86418 0.00004 0.00047 0.00045 0.00092 1.86510 A45 1.90094 0.00009 -0.00009 0.00040 0.00030 1.90124 A46 1.85049 0.00010 -0.00054 0.00116 0.00062 1.85111 A47 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A48 1.88854 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A49 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A50 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 D1 1.71075 0.00009 0.00149 0.01208 0.01357 1.72432 D2 -2.45898 0.00015 -0.00092 0.01113 0.01020 -2.44877 D3 -0.40207 0.00027 0.00051 0.01253 0.01303 -0.38904 D4 -1.71083 -0.00009 -0.00149 -0.01205 -0.01354 -1.72437 D5 2.45890 -0.00015 0.00093 -0.01111 -0.01018 2.44872 D6 0.40200 -0.00027 -0.00050 -0.01251 -0.01301 0.38899 D7 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00005 D8 2.02380 -0.00022 0.00100 -0.00185 -0.00085 2.02295 D9 -2.12067 0.00005 0.00102 0.00083 0.00185 -2.11882 D10 -2.02399 0.00022 -0.00099 0.00191 0.00092 -2.02307 D11 -0.00010 0.00000 0.00000 0.00003 0.00004 -0.00007 D12 2.13861 0.00027 0.00003 0.00271 0.00274 2.14135 D13 2.12052 -0.00005 -0.00102 -0.00078 -0.00180 2.11873 D14 -2.13877 -0.00027 -0.00002 -0.00266 -0.00268 -2.14145 D15 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D16 -0.24025 0.00007 0.00036 0.00705 0.00742 -0.23283 D17 -2.32233 0.00016 0.00058 0.00874 0.00932 -2.31300 D18 1.85028 -0.00005 0.00044 0.00707 0.00751 1.85779 D19 0.94509 -0.00005 -0.00022 0.00030 0.00008 0.94516 D20 -1.08357 0.00004 -0.00010 0.00006 -0.00005 -1.08362 D21 3.10372 -0.00004 0.00014 -0.00017 -0.00003 3.10369 D22 3.09446 -0.00006 -0.00124 -0.00109 -0.00233 3.09213 D23 1.06580 0.00002 -0.00112 -0.00133 -0.00245 1.06335 D24 -1.03009 -0.00005 -0.00088 -0.00155 -0.00244 -1.03253 D25 -1.09909 0.00010 -0.00011 0.00000 -0.00010 -1.09919 D26 -3.12775 0.00019 0.00001 -0.00024 -0.00022 -3.12797 D27 1.05954 0.00012 0.00025 -0.00047 -0.00021 1.05933 D28 0.24042 -0.00007 -0.00036 -0.00711 -0.00748 0.23294 D29 2.32249 -0.00016 -0.00058 -0.00879 -0.00938 2.31311 D30 -1.85013 0.00005 -0.00044 -0.00711 -0.00756 -1.85769 D31 -0.94499 0.00005 0.00022 -0.00033 -0.00011 -0.94510 D32 1.08365 -0.00004 0.00010 -0.00008 0.00002 1.08367 D33 -3.10364 0.00004 -0.00014 0.00014 0.00000 -3.10364 D34 -3.09436 0.00006 0.00124 0.00106 0.00229 -3.09207 D35 -1.06571 -0.00002 0.00112 0.00130 0.00242 -1.06330 D36 1.03018 0.00005 0.00088 0.00152 0.00240 1.03258 D37 1.09920 -0.00010 0.00010 -0.00003 0.00006 1.09926 D38 3.12785 -0.00019 -0.00002 0.00021 0.00019 3.12804 D39 -1.05944 -0.00012 -0.00026 0.00044 0.00017 -1.05927 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 -3.14038 0.00001 -0.00008 -0.00122 -0.00130 3.14151 D42 3.14037 -0.00001 0.00008 0.00122 0.00130 -3.14152 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99484 -0.00008 0.00022 -0.00094 -0.00071 -0.99555 D45 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D46 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D47 2.14793 -0.00007 0.00015 -0.00212 -0.00197 2.14596 D48 -2.13113 0.00001 -0.00044 -0.00080 -0.00124 -2.13237 D49 0.01811 -0.00002 -0.00015 -0.00167 -0.00182 0.01629 D50 0.99484 0.00008 -0.00022 0.00094 0.00072 0.99555 D51 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D52 3.12466 0.00003 0.00008 0.00049 0.00056 3.12523 D53 -2.14795 0.00007 -0.00015 0.00213 0.00198 -2.14597 D54 2.13111 -0.00001 0.00044 0.00080 0.00125 2.13236 D55 -0.01812 0.00002 0.00015 0.00167 0.00183 -0.01629 D56 -1.08097 -0.00010 -0.00007 -0.00056 -0.00063 -1.08160 D57 1.04299 -0.00010 -0.00032 -0.00145 -0.00177 1.04123 D58 3.07821 0.00004 -0.00008 0.00056 0.00048 3.07869 D59 0.95606 -0.00002 -0.00037 0.00025 -0.00012 0.95595 D60 3.08003 -0.00002 -0.00062 -0.00063 -0.00125 3.07878 D61 -1.16794 0.00012 -0.00038 0.00137 0.00100 -1.16695 D62 3.12085 -0.00008 0.00008 -0.00070 -0.00063 3.12022 D63 -1.03837 -0.00008 -0.00017 -0.00159 -0.00176 -1.04013 D64 0.99685 0.00006 0.00007 0.00042 0.00048 0.99733 D65 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D66 2.10956 0.00002 -0.00038 0.00002 -0.00036 2.10921 D67 -2.10360 -0.00009 0.00021 -0.00129 -0.00107 -2.10467 D68 -2.10968 -0.00002 0.00038 0.00002 0.00040 -2.10928 D69 -0.00007 0.00000 0.00000 0.00002 0.00003 -0.00004 D70 2.06996 -0.00011 0.00059 -0.00128 -0.00069 2.06927 D71 2.10348 0.00009 -0.00021 0.00133 0.00112 2.10460 D72 -2.07009 0.00011 -0.00059 0.00133 0.00074 -2.06935 D73 -0.00007 0.00000 0.00000 0.00002 0.00003 -0.00004 D74 1.08103 0.00010 0.00007 0.00054 0.00061 1.08164 D75 -0.95599 0.00002 0.00037 -0.00028 0.00009 -0.95591 D76 -3.12079 0.00008 -0.00008 0.00068 0.00060 -3.12019 D77 -1.04293 0.00010 0.00031 0.00142 0.00174 -1.04119 D78 -3.07995 0.00002 0.00061 0.00060 0.00122 -3.07873 D79 1.03844 0.00008 0.00017 0.00156 0.00173 1.04017 D80 -3.07814 -0.00004 0.00008 -0.00058 -0.00051 -3.07865 D81 1.16803 -0.00012 0.00038 -0.00140 -0.00103 1.16700 D82 -0.99677 -0.00006 -0.00007 -0.00044 -0.00051 -0.99728 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.044090 0.001800 NO RMS Displacement 0.005574 0.001200 NO Predicted change in Energy=-2.960340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148916 0.218922 -0.058525 2 6 0 2.056289 -0.557442 -1.096452 3 6 0 2.056260 0.995553 -1.096287 4 1 0 0.254307 0.218845 1.036093 5 1 0 2.154472 -0.967885 -2.108893 6 1 0 2.154483 1.406219 -2.108633 7 1 0 -0.912987 0.218914 -0.332420 8 8 0 0.764487 1.361992 -0.616672 9 8 0 0.764561 -0.924035 -0.616828 10 6 0 3.120022 -0.450502 1.153098 11 6 0 3.119973 0.888120 1.153264 12 6 0 3.223184 1.513399 -0.218850 13 6 0 4.529955 0.997224 -0.891311 14 6 0 4.529992 -0.559008 -0.891528 15 6 0 3.223267 -1.075433 -0.219173 16 1 0 3.052424 -1.059172 2.050898 17 1 0 3.052336 1.496562 2.051216 18 1 0 3.203979 2.606465 -0.184303 19 1 0 4.594761 1.387427 -1.914914 20 1 0 4.594775 -0.948922 -1.915243 21 1 0 3.204132 -2.168509 -0.184895 22 1 0 5.394561 -0.950613 -0.347490 23 1 0 5.394483 1.388715 -0.347126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306101 0.000000 3 C 2.306093 1.552995 0.000000 4 H 1.099680 2.897845 2.897819 0.000000 5 H 3.103993 1.096878 2.211358 3.861333 0.000000 6 H 3.104016 2.211361 1.096877 3.861325 2.374104 7 H 1.096656 3.162762 3.162765 1.798722 3.738134 8 O 1.413175 2.362872 1.425827 2.073331 3.096306 9 O 1.413178 1.425830 2.362876 2.073326 2.039616 10 C 3.277748 2.490670 2.877916 2.945172 3.441010 11 C 3.277719 2.877898 2.490685 2.945115 3.875385 12 C 3.339536 2.533814 1.549120 3.473469 3.297147 13 C 4.526896 2.928838 2.482174 4.754149 3.314676 14 C 4.526908 2.482177 2.928811 4.754183 2.700416 15 C 3.339580 1.549119 2.533815 3.473553 2.173690 16 H 3.809666 3.339136 3.888318 3.239231 4.256584 17 H 3.809622 3.888297 3.339154 3.239136 4.917943 18 H 3.879380 3.487050 2.178075 3.986309 4.193029 19 H 4.957532 3.300945 2.695868 5.377134 3.397077 20 H 4.957512 2.695846 3.300868 5.377148 2.448047 21 H 3.879451 2.178076 3.487052 3.986444 2.499010 22 H 5.382202 3.443775 3.936053 5.450151 3.687955 23 H 5.382164 3.936059 3.443771 5.450074 4.376649 6 7 8 9 10 6 H 0.000000 7 H 3.738181 0.000000 8 O 2.039606 2.049718 0.000000 9 O 3.096361 2.049728 2.286027 0.000000 10 C 3.875379 4.349717 3.459156 2.984136 0.000000 11 C 3.441013 4.349697 2.984216 3.459060 1.338622 12 C 2.173681 4.335493 2.495271 3.484867 2.397872 13 C 2.700374 5.526639 3.793050 4.236127 2.874618 14 C 3.314589 5.526642 4.236131 3.793043 2.486017 15 C 3.297113 4.335522 3.484916 2.495253 1.511398 16 H 4.917942 4.799812 4.267625 3.517008 1.086781 17 H 4.256600 4.799780 3.517099 4.267512 2.145287 18 H 2.499015 4.761485 2.772503 4.313035 3.337775 19 H 2.448027 5.848503 4.044388 4.658145 3.868531 20 H 3.396927 5.848470 4.658080 4.044384 3.440644 21 H 4.192995 4.761535 4.313089 2.772506 2.179185 22 H 4.376572 6.415074 5.182488 4.637904 2.770451 23 H 3.687928 6.415047 4.637913 5.182445 3.287335 11 12 13 14 15 11 C 0.000000 12 C 1.511398 0.000000 13 C 2.486009 1.557655 0.000000 14 C 2.874631 2.540691 1.556231 0.000000 15 C 2.397872 2.588832 2.540691 1.557654 0.000000 16 H 2.145287 3.434973 3.881811 3.330351 2.276548 17 H 1.086781 2.276548 3.330340 3.881826 3.434973 18 H 2.179186 1.093781 2.201757 3.504097 3.682114 19 H 3.440643 2.184885 1.097370 2.200028 3.289714 20 H 3.868526 3.289686 2.200027 1.097370 2.184878 21 H 3.337773 3.682114 3.504097 2.201755 1.093781 22 H 3.287392 3.286758 2.199398 1.093989 2.178661 23 H 2.770408 2.178656 1.093989 2.199397 3.286728 16 17 18 19 20 16 H 0.000000 17 H 2.555734 0.000000 18 H 4.296043 2.500485 0.000000 19 H 4.908392 4.256897 2.532853 0.000000 20 H 4.256909 4.908391 4.191807 2.336350 0.000000 21 H 2.500483 4.296042 4.774974 4.191837 2.532860 22 H 3.354050 4.150719 4.180680 2.926248 1.759974 23 H 4.150652 3.354002 2.511521 1.759976 2.926273 21 22 23 21 H 0.000000 22 H 2.511511 0.000000 23 H 4.180646 2.339328 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342226 -0.000004 0.287841 2 6 0 -0.441569 -0.776478 -0.762252 3 6 0 -0.441574 0.776517 -0.762206 4 1 0 -2.229809 0.000001 1.381760 5 1 0 -0.349895 -1.187000 -1.775271 6 1 0 -0.349847 1.187104 -1.775193 7 1 0 -3.405866 -0.000017 0.020770 8 8 0 -1.730234 1.143013 -0.274334 9 8 0 -1.730196 -1.143014 -0.274315 10 6 0 0.636588 -0.669383 1.480413 11 6 0 0.636561 0.669240 1.480477 12 6 0 0.730969 1.294412 0.107680 13 6 0 2.033387 0.778165 -0.573119 14 6 0 2.033399 -0.778067 -0.573216 15 6 0 0.731010 -1.294420 0.107556 16 1 0 0.574748 -1.277982 2.378675 17 1 0 0.574700 1.277752 2.378797 18 1 0 0.712002 2.387481 0.142266 19 1 0 2.091625 1.168289 -1.597146 20 1 0 2.091601 -1.168061 -1.597296 21 1 0 0.712079 -2.387493 0.142039 22 1 0 2.901437 -1.169644 -0.034711 23 1 0 2.901398 1.169684 -0.034526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401460 1.1612325 1.0588950 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8144489074 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000639 0.000002 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701456 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248954 -0.000000439 0.000247036 2 6 -0.000249551 -0.000268175 -0.000232008 3 6 -0.000249131 0.000267849 -0.000232910 4 1 0.000110099 0.000000223 0.000058216 5 1 -0.000013189 -0.000033253 -0.000066927 6 1 -0.000013388 0.000032838 -0.000067279 7 1 0.000052309 -0.000000247 -0.000258027 8 8 0.000524266 0.000180534 0.000153246 9 8 0.000523557 -0.000179768 0.000151522 10 6 -0.000122545 -0.000151053 -0.000075820 11 6 -0.000122952 0.000151151 -0.000075878 12 6 0.000092402 0.000005595 0.000336294 13 6 -0.000245624 -0.000130473 -0.000056418 14 6 -0.000245646 0.000130560 -0.000056948 15 6 0.000092308 -0.000005420 0.000336351 16 1 0.000002023 0.000024897 -0.000073385 17 1 0.000001957 -0.000024924 -0.000073426 18 1 0.000005153 0.000091441 -0.000028640 19 1 0.000034723 0.000047464 -0.000021968 20 1 0.000034976 -0.000047353 -0.000021921 21 1 0.000004993 -0.000091449 -0.000028759 22 1 0.000016015 -0.000070478 0.000043977 23 1 0.000016200 0.000070480 0.000043670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524266 RMS 0.000161524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385055 RMS 0.000086404 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-05 DEPred=-2.96D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2174D-01 Trust test= 9.96D-01 RLast= 4.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05534 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08202 Eigenvalues --- 0.08376 0.08838 0.09660 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12391 0.15065 0.16000 Eigenvalues --- 0.16865 0.18519 0.21660 0.23568 0.24233 Eigenvalues --- 0.25343 0.25535 0.27275 0.28069 0.28764 Eigenvalues --- 0.29801 0.32440 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33343 0.33380 0.33702 Eigenvalues --- 0.33877 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37162 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.86912861D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98728 0.03262 -0.01990 Iteration 1 RMS(Cart)= 0.00121698 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07809 0.00007 0.00011 0.00041 0.00052 2.07861 R2 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R3 2.67051 0.00021 -0.00028 0.00042 0.00014 2.67065 R4 2.67052 0.00020 -0.00028 0.00042 0.00014 2.67065 R5 2.93474 0.00025 0.00001 0.00176 0.00177 2.93650 R6 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R7 2.69443 -0.00039 -0.00027 -0.00112 -0.00139 2.69304 R8 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R9 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R10 2.69442 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R13 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R14 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R15 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R16 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R17 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R18 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R19 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R20 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07384 R21 2.06734 0.00006 -0.00007 0.00031 0.00023 2.06757 R22 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R23 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07384 R24 2.06734 0.00006 -0.00007 0.00031 0.00023 2.06757 R25 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 A1 1.91921 0.00018 -0.00057 0.00139 0.00081 1.92002 A2 1.92992 -0.00005 0.00010 -0.00015 -0.00005 1.92987 A3 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A4 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89919 A5 1.89987 -0.00008 0.00015 -0.00082 -0.00067 1.89920 A6 1.88430 0.00009 0.00009 0.00050 0.00059 1.88489 A7 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A8 1.83077 0.00008 -0.00004 0.00005 0.00002 1.83079 A9 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A10 1.87064 0.00007 0.00029 0.00065 0.00094 1.87158 A11 1.90727 0.00009 -0.00014 0.00089 0.00076 1.90803 A12 1.98887 -0.00023 -0.00003 -0.00200 -0.00203 1.98684 A13 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A14 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A15 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A16 1.87063 0.00007 0.00029 0.00065 0.00094 1.87157 A17 1.90726 0.00009 -0.00014 0.00090 0.00076 1.90802 A18 1.98889 -0.00023 -0.00003 -0.00201 -0.00204 1.98686 A19 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 A20 1.89613 -0.00011 -0.00001 0.00090 0.00088 1.89701 A21 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A22 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A23 2.12086 -0.00003 0.00018 0.00003 0.00022 2.12107 A24 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A25 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A26 2.12086 -0.00003 0.00018 0.00003 0.00022 2.12107 A27 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A28 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A29 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A30 1.88822 0.00005 0.00005 0.00069 0.00074 1.88896 A31 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A32 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A33 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A34 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A35 1.90671 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A36 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A37 1.93682 0.00000 0.00005 -0.00008 -0.00004 1.93678 A38 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A39 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A40 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A41 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93679 A42 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91189 A43 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A44 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A45 1.90124 -0.00006 -0.00003 -0.00080 -0.00082 1.90041 A46 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A47 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A48 1.88823 0.00005 0.00005 0.00069 0.00073 1.88897 A49 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A50 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 D1 1.72432 0.00001 0.00019 0.00539 0.00558 1.72990 D2 -2.44877 0.00015 -0.00036 0.00648 0.00613 -2.44265 D3 -0.38904 0.00005 -0.00004 0.00534 0.00530 -0.38374 D4 -1.72437 -0.00001 -0.00019 -0.00537 -0.00556 -1.72993 D5 2.44872 -0.00015 0.00036 -0.00646 -0.00611 2.44261 D6 0.38899 -0.00005 0.00004 -0.00532 -0.00528 0.38371 D7 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D8 2.02295 0.00012 0.00026 0.00112 0.00138 2.02433 D9 -2.11882 -0.00010 0.00023 -0.00136 -0.00113 -2.11996 D10 -2.02307 -0.00012 -0.00025 -0.00108 -0.00133 -2.02441 D11 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00004 D12 2.14135 -0.00022 -0.00003 -0.00246 -0.00249 2.13886 D13 2.11873 0.00010 -0.00023 0.00139 0.00117 2.11990 D14 -2.14145 0.00023 0.00003 0.00249 0.00252 -2.13893 D15 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D16 -0.23283 0.00004 -0.00001 0.00314 0.00314 -0.22970 D17 -2.31300 -0.00001 0.00002 0.00212 0.00214 -2.31087 D18 1.85779 -0.00004 0.00001 0.00179 0.00180 1.85959 D19 0.94516 0.00001 -0.00005 0.00044 0.00038 0.94554 D20 -1.08362 0.00001 -0.00002 0.00008 0.00005 -1.08356 D21 3.10369 0.00000 0.00003 0.00020 0.00023 3.10392 D22 3.09213 0.00004 -0.00027 0.00162 0.00135 3.09348 D23 1.06335 0.00004 -0.00024 0.00126 0.00102 1.06437 D24 -1.03253 0.00003 -0.00018 0.00138 0.00120 -1.03133 D25 -1.09919 0.00005 -0.00002 0.00177 0.00175 -1.09745 D26 -3.12797 0.00005 0.00001 0.00141 0.00142 -3.12656 D27 1.05933 0.00004 0.00006 0.00153 0.00160 1.06093 D28 0.23294 -0.00004 0.00001 -0.00318 -0.00318 0.22977 D29 2.31311 0.00001 -0.00002 -0.00215 -0.00218 2.31094 D30 -1.85769 0.00004 -0.00001 -0.00182 -0.00184 -1.85953 D31 -0.94510 -0.00001 0.00005 -0.00046 -0.00040 -0.94551 D32 1.08367 -0.00001 0.00002 -0.00010 -0.00007 1.08360 D33 -3.10364 0.00000 -0.00004 -0.00022 -0.00025 -3.10389 D34 -3.09207 -0.00004 0.00027 -0.00164 -0.00137 -3.09344 D35 -1.06330 -0.00004 0.00024 -0.00128 -0.00104 -1.06434 D36 1.03258 -0.00003 0.00018 -0.00140 -0.00122 1.03136 D37 1.09926 -0.00005 0.00002 -0.00179 -0.00177 1.09749 D38 3.12804 -0.00005 -0.00001 -0.00143 -0.00144 3.12659 D39 -1.05927 -0.00004 -0.00007 -0.00155 -0.00162 -1.06089 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D42 -3.14152 -0.00003 0.00000 -0.00001 -0.00001 -3.14153 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99555 -0.00003 0.00006 -0.00076 -0.00069 -0.99625 D45 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D46 -3.12522 -0.00001 -0.00001 -0.00027 -0.00028 -3.12550 D47 2.14596 0.00001 0.00006 -0.00074 -0.00068 2.14528 D48 -2.13237 -0.00006 -0.00009 -0.00091 -0.00100 -2.13337 D49 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D50 0.99555 0.00003 -0.00006 0.00076 0.00069 0.99624 D51 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D52 3.12523 0.00001 0.00001 0.00026 0.00028 3.12550 D53 -2.14597 -0.00001 -0.00006 0.00075 0.00069 -2.14528 D54 2.13236 0.00006 0.00009 0.00091 0.00100 2.13336 D55 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D56 -1.08160 -0.00002 -0.00001 -0.00021 -0.00022 -1.08182 D57 1.04123 0.00004 -0.00006 0.00033 0.00028 1.04150 D58 3.07869 0.00000 -0.00003 -0.00004 -0.00007 3.07862 D59 0.95595 -0.00009 -0.00009 -0.00085 -0.00094 0.95501 D60 3.07878 -0.00003 -0.00013 -0.00031 -0.00045 3.07833 D61 -1.16695 -0.00008 -0.00011 -0.00068 -0.00079 -1.16773 D62 3.12022 -0.00002 0.00003 -0.00004 -0.00001 3.12021 D63 -1.04013 0.00004 -0.00002 0.00050 0.00048 -1.03965 D64 0.99733 0.00000 0.00001 0.00013 0.00014 0.99747 D65 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D66 2.10921 0.00004 -0.00009 0.00056 0.00047 2.10967 D67 -2.10467 0.00005 0.00007 0.00032 0.00039 -2.10428 D68 -2.10928 -0.00004 0.00009 -0.00053 -0.00044 -2.10972 D69 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D70 2.06927 0.00001 0.00015 -0.00022 -0.00006 2.06921 D71 2.10460 -0.00005 -0.00007 -0.00030 -0.00036 2.10424 D72 -2.06935 -0.00001 -0.00015 0.00025 0.00010 -2.06926 D73 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D74 1.08164 0.00002 0.00001 0.00019 0.00020 1.08184 D75 -0.95591 0.00009 0.00009 0.00083 0.00092 -0.95498 D76 -3.12019 0.00002 -0.00003 0.00002 -0.00001 -3.12019 D77 -1.04119 -0.00004 0.00005 -0.00035 -0.00029 -1.04148 D78 -3.07873 0.00003 0.00013 0.00029 0.00043 -3.07830 D79 1.04017 -0.00004 0.00002 -0.00052 -0.00050 1.03967 D80 -3.07865 0.00000 0.00003 0.00002 0.00005 -3.07860 D81 1.16700 0.00008 0.00010 0.00066 0.00077 1.16777 D82 -0.99728 0.00000 -0.00001 -0.00015 -0.00016 -0.99744 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005585 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-4.794108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149747 0.218914 -0.057464 2 6 0 2.056512 -0.557905 -1.096586 3 6 0 2.056481 0.996026 -1.096413 4 1 0 0.251967 0.218817 1.037732 5 1 0 2.153476 -0.968892 -2.109128 6 1 0 2.153463 1.407246 -2.108858 7 1 0 -0.911288 0.218912 -0.335362 8 8 0 0.766619 1.362296 -0.613716 9 8 0 0.766685 -0.924337 -0.613916 10 6 0 3.119121 -0.450571 1.152448 11 6 0 3.119079 0.888197 1.152613 12 6 0 3.223611 1.513650 -0.218945 13 6 0 4.529931 0.997169 -0.891687 14 6 0 4.529967 -0.558959 -0.891893 15 6 0 3.223685 -1.075680 -0.219265 16 1 0 3.050632 -1.058760 2.050345 17 1 0 3.050554 1.496160 2.050661 18 1 0 3.204662 2.606897 -0.184511 19 1 0 4.594878 1.387603 -1.915258 20 1 0 4.594907 -0.949117 -1.915570 21 1 0 3.204798 -2.168935 -0.185100 22 1 0 5.394606 -0.950564 -0.347716 23 1 0 5.394538 1.388669 -0.347383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306291 0.000000 3 C 2.306286 1.553931 0.000000 4 H 1.099956 2.900861 2.900844 0.000000 5 H 3.104052 1.097065 2.212668 3.863821 0.000000 6 H 3.104067 2.212670 1.097065 3.863816 2.376138 7 H 1.096824 3.160814 3.160816 1.799597 3.734956 8 O 1.413248 2.363082 1.425094 2.073569 3.097428 9 O 1.413250 1.425096 2.363085 2.073566 2.039812 10 C 3.275558 2.489742 2.877364 2.946491 3.440786 11 C 3.275540 2.877353 2.489751 2.946455 3.875581 12 C 3.339321 2.534505 1.549218 3.476564 3.298636 13 C 4.526325 2.928828 2.481908 4.757043 3.315885 14 C 4.526333 2.481910 2.928812 4.757065 2.701373 15 C 3.339349 1.549218 2.534506 3.476618 2.174473 16 H 3.806632 3.338010 3.887489 3.238845 4.256076 17 H 3.806603 3.887475 3.338021 3.238784 4.917832 18 H 3.879576 3.487993 2.178253 3.989387 4.194688 19 H 4.957461 3.301291 2.695792 5.380249 3.398690 20 H 4.957450 2.695780 3.301244 5.380260 2.449172 21 H 3.879621 2.178254 3.487995 3.989472 2.499454 22 H 5.381494 3.443524 3.936094 5.452857 3.688880 23 H 5.381469 3.936098 3.443521 5.452809 4.377935 6 7 8 9 10 6 H 0.000000 7 H 3.734986 0.000000 8 O 2.039805 2.049434 0.000000 9 O 3.097464 2.049440 2.286632 0.000000 10 C 3.875577 4.348101 3.455443 2.979673 0.000000 11 C 3.440788 4.348089 2.979724 3.455382 1.338768 12 C 2.174467 4.334431 2.493103 3.483715 2.397875 13 C 2.701345 5.524676 3.791187 4.234543 2.874860 14 C 3.315831 5.524678 4.234547 3.791182 2.486275 15 C 3.298614 4.334449 3.483747 2.493091 1.511056 16 H 4.917831 4.798006 4.263267 3.511805 1.086648 17 H 4.256086 4.797985 3.511863 4.263195 2.145052 18 H 2.499458 4.760911 2.770795 4.312508 3.338097 19 H 2.449158 5.846347 4.043540 4.657640 3.868794 20 H 3.398597 5.846327 4.657601 4.043539 3.440818 21 H 4.194666 4.760941 4.312543 2.770795 2.179255 22 H 4.377887 6.413433 5.180573 4.635645 2.770978 23 H 3.688862 6.413417 4.635651 5.180546 3.287829 11 12 13 14 15 11 C 0.000000 12 C 1.511056 0.000000 13 C 2.486270 1.557500 0.000000 14 C 2.874869 2.540695 1.556127 0.000000 15 C 2.397875 2.589330 2.540695 1.557499 0.000000 16 H 2.145052 3.434661 3.882102 3.330916 2.276261 17 H 1.086648 2.276261 3.330909 3.882112 3.434661 18 H 2.179256 1.093952 2.201739 3.504206 3.682790 19 H 3.440817 2.184888 1.097431 2.200134 3.290034 20 H 3.868791 3.290017 2.200134 1.097431 2.184885 21 H 3.338096 3.682789 3.504206 2.201739 1.093952 22 H 3.287865 3.286663 2.199370 1.094113 2.178314 23 H 2.770952 2.178311 1.094113 2.199370 3.286644 16 17 18 19 20 16 H 0.000000 17 H 2.554920 0.000000 18 H 4.295968 2.500696 0.000000 19 H 4.908706 4.257374 2.532757 0.000000 20 H 4.257381 4.908706 4.192205 2.336720 0.000000 21 H 2.500694 4.295968 4.775832 4.192223 2.532763 22 H 3.355089 4.151295 4.180671 2.926393 1.760024 23 H 4.151253 3.355060 2.511207 1.760025 2.926408 21 22 23 21 H 0.000000 22 H 2.511201 0.000000 23 H 4.180651 2.339233 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342096 -0.000003 0.285838 2 6 0 -0.440868 -0.776953 -0.763286 3 6 0 -0.440871 0.776978 -0.763256 4 1 0 -2.234083 0.000000 1.380477 5 1 0 -0.349270 -1.188035 -1.776288 6 1 0 -0.349240 1.188103 -1.776238 7 1 0 -3.404586 -0.000012 0.013556 8 8 0 -1.728155 1.143316 -0.273776 9 8 0 -1.728130 -1.143316 -0.273765 10 6 0 0.633626 -0.669430 1.480086 11 6 0 0.633608 0.669338 1.480127 12 6 0 0.730894 1.294663 0.107976 13 6 0 2.033627 0.778095 -0.571619 14 6 0 2.033634 -0.778032 -0.571681 15 6 0 0.730920 -1.294668 0.107896 16 1 0 0.569877 -1.277534 2.378389 17 1 0 0.569846 1.277386 2.378467 18 1 0 0.712147 2.387912 0.142409 19 1 0 2.093165 1.168433 -1.595556 20 1 0 2.093152 -1.168287 -1.595651 21 1 0 0.712195 -2.387920 0.142262 22 1 0 2.901134 -1.169603 -0.032050 23 1 0 2.901108 1.169630 -0.031934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401125 1.1622255 1.0594496 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9047107774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000420 0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707394 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415542 -0.000000305 0.000186132 2 6 0.000023025 0.000050675 -0.000160669 3 6 0.000023279 -0.000050894 -0.000161205 4 1 0.000072606 0.000000181 -0.000135508 5 1 -0.000003156 0.000041852 0.000021372 6 1 -0.000003274 -0.000042131 0.000021144 7 1 0.000082228 -0.000000157 -0.000076314 8 8 0.000123864 0.000127262 0.000140083 9 8 0.000123371 -0.000126781 0.000138951 10 6 -0.000020720 0.000093232 0.000004482 11 6 -0.000020955 -0.000093142 0.000004346 12 6 0.000075511 0.000024480 -0.000001144 13 6 -0.000055768 -0.000033813 0.000040619 14 6 -0.000055709 0.000033918 0.000040256 15 6 0.000075388 -0.000024308 -0.000001138 16 1 -0.000011927 -0.000043659 -0.000011618 17 1 -0.000011957 0.000043601 -0.000011659 18 1 -0.000004331 -0.000021788 -0.000016608 19 1 0.000009619 0.000025026 0.000013925 20 1 0.000009743 -0.000024977 0.000013971 21 1 -0.000004365 0.000021750 -0.000016645 22 1 -0.000005517 -0.000021824 -0.000016285 23 1 -0.000005412 0.000021802 -0.000016488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415542 RMS 0.000081622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131507 RMS 0.000031765 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.94D-06 DEPred=-4.79D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.2964D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05470 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08384 Eigenvalues --- 0.08467 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21768 0.23884 0.24230 Eigenvalues --- 0.25536 0.25930 0.27233 0.28070 0.28841 Eigenvalues --- 0.29990 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34443 0.35570 0.35919 0.36214 0.37147 Eigenvalues --- 0.39053 0.39388 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.06508145D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37670 -0.33469 -0.06614 0.02412 Iteration 1 RMS(Cart)= 0.00117530 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R2 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R3 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R4 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R5 2.93650 -0.00006 0.00073 -0.00054 0.00019 2.93670 R6 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R7 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R8 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R9 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R10 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R13 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R14 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R15 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R16 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R17 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R18 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R19 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R21 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R23 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R24 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R25 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 A1 1.92002 0.00009 0.00089 0.00018 0.00107 1.92109 A2 1.92987 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A3 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A4 1.89919 0.00002 -0.00039 0.00046 0.00008 1.89927 A5 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A6 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A7 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A8 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A9 1.91152 0.00000 -0.00014 0.00007 -0.00008 1.91144 A10 1.87158 0.00002 0.00001 0.00056 0.00057 1.87215 A11 1.90803 0.00003 0.00044 0.00003 0.00047 1.90850 A12 1.98684 -0.00006 -0.00065 -0.00044 -0.00108 1.98576 A13 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A14 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A15 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A16 1.87157 0.00002 0.00002 0.00056 0.00058 1.87215 A17 1.90802 0.00003 0.00044 0.00003 0.00048 1.90849 A18 1.98686 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A19 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A20 1.89701 0.00001 0.00047 0.00058 0.00104 1.89804 A21 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A22 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A23 2.12107 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A24 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A25 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A26 2.12107 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A27 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A28 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A29 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A30 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A31 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A32 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A33 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A34 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A35 1.90631 0.00000 0.00000 -0.00008 -0.00007 1.90623 A36 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A37 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A38 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A39 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A40 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A41 1.93679 0.00002 -0.00012 0.00027 0.00015 1.93693 A42 1.91189 -0.00001 0.00015 -0.00025 -0.00010 1.91179 A43 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A44 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A45 1.90041 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A46 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A47 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A48 1.88897 0.00001 0.00021 0.00014 0.00035 1.88932 A49 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A50 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 D1 1.72990 -0.00003 0.00223 0.00255 0.00478 1.73468 D2 -2.44265 0.00007 0.00301 0.00271 0.00572 -2.43693 D3 -0.38374 0.00007 0.00239 0.00356 0.00595 -0.37779 D4 -1.72993 0.00003 -0.00222 -0.00254 -0.00476 -1.73469 D5 2.44261 -0.00007 -0.00300 -0.00270 -0.00570 2.43691 D6 0.38371 -0.00007 -0.00239 -0.00355 -0.00593 0.37778 D7 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 D8 2.02433 0.00003 0.00019 0.00058 0.00076 2.02509 D9 -2.11996 -0.00002 -0.00065 0.00018 -0.00048 -2.12043 D10 -2.02441 -0.00003 -0.00017 -0.00055 -0.00072 -2.02513 D11 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D12 2.13886 -0.00005 -0.00083 -0.00039 -0.00121 2.13764 D13 2.11990 0.00002 0.00067 -0.00016 0.00051 2.12040 D14 -2.13893 0.00005 0.00084 0.00041 0.00125 -2.13768 D15 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 D16 -0.22970 0.00003 0.00139 0.00205 0.00344 -0.22625 D17 -2.31087 0.00003 0.00103 0.00215 0.00317 -2.30769 D18 1.85959 0.00002 0.00086 0.00199 0.00286 1.86245 D19 0.94554 0.00002 0.00021 0.00021 0.00043 0.94597 D20 -1.08356 0.00001 0.00005 0.00012 0.00016 -1.08340 D21 3.10392 0.00001 0.00004 0.00012 0.00016 3.10408 D22 3.09348 0.00001 0.00078 -0.00020 0.00058 3.09406 D23 1.06437 0.00000 0.00061 -0.00029 0.00032 1.06469 D24 -1.03133 0.00000 0.00061 -0.00029 0.00032 -1.03101 D25 -1.09745 0.00002 0.00068 0.00025 0.00093 -1.09652 D26 -3.12656 0.00001 0.00052 0.00015 0.00067 -3.12589 D27 1.06093 0.00000 0.00052 0.00015 0.00067 1.06159 D28 0.22977 -0.00003 -0.00140 -0.00207 -0.00348 0.22629 D29 2.31094 -0.00003 -0.00104 -0.00217 -0.00321 2.30772 D30 -1.85953 -0.00002 -0.00088 -0.00202 -0.00290 -1.86242 D31 -0.94551 -0.00002 -0.00022 -0.00023 -0.00045 -0.94595 D32 1.08360 -0.00001 -0.00006 -0.00013 -0.00018 1.08341 D33 -3.10389 -0.00001 -0.00005 -0.00013 -0.00018 -3.10407 D34 -3.09344 -0.00001 -0.00079 0.00018 -0.00060 -3.09404 D35 -1.06434 0.00000 -0.00062 0.00028 -0.00034 -1.06468 D36 1.03136 0.00000 -0.00062 0.00028 -0.00033 1.03103 D37 1.09749 -0.00002 -0.00069 -0.00026 -0.00096 1.09654 D38 3.12659 -0.00001 -0.00053 -0.00016 -0.00069 3.12590 D39 -1.06089 0.00000 -0.00053 -0.00016 -0.00069 -1.06158 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14152 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D42 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99625 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D45 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00796 D46 -3.12550 0.00000 -0.00011 0.00009 -0.00001 -3.12551 D47 2.14528 -0.00002 -0.00038 -0.00072 -0.00111 2.14417 D48 -2.13337 0.00000 -0.00030 -0.00062 -0.00092 -2.13429 D49 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D50 0.99624 0.00002 0.00036 0.00017 0.00053 0.99677 D51 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00795 D52 3.12550 0.00000 0.00010 -0.00010 0.00001 3.12551 D53 -2.14528 0.00002 0.00039 0.00073 0.00111 -2.14417 D54 2.13336 0.00000 0.00030 0.00062 0.00092 2.13428 D55 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D56 -1.08182 0.00001 -0.00009 0.00017 0.00008 -1.08174 D57 1.04150 0.00002 0.00012 0.00021 0.00033 1.04184 D58 3.07862 0.00000 0.00002 -0.00011 -0.00009 3.07853 D59 0.95501 -0.00001 -0.00025 -0.00003 -0.00028 0.95473 D60 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07831 D61 -1.16773 -0.00002 -0.00014 -0.00031 -0.00046 -1.16819 D62 3.12021 0.00001 -0.00005 0.00022 0.00017 3.12038 D63 -1.03965 0.00002 0.00016 0.00027 0.00043 -1.03922 D64 0.99747 -0.00001 0.00005 -0.00006 0.00000 0.99747 D65 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D66 2.10967 0.00000 0.00027 -0.00020 0.00007 2.10975 D67 -2.10428 0.00000 0.00004 -0.00006 -0.00002 -2.10430 D68 -2.10972 0.00000 -0.00026 0.00022 -0.00005 -2.10976 D69 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D70 2.06921 0.00000 -0.00023 0.00015 -0.00008 2.06913 D71 2.10424 0.00000 -0.00003 0.00008 0.00005 2.10429 D72 -2.06926 0.00000 0.00024 -0.00013 0.00011 -2.06915 D73 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D74 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D75 -0.95498 0.00001 0.00024 0.00002 0.00027 -0.95472 D76 -3.12019 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D77 -1.04148 -0.00002 -0.00013 -0.00022 -0.00035 -1.04183 D78 -3.07830 0.00000 0.00003 -0.00002 0.00001 -3.07829 D79 1.03967 -0.00002 -0.00017 -0.00028 -0.00044 1.03923 D80 -3.07860 0.00000 -0.00003 0.00011 0.00008 -3.07852 D81 1.16777 0.00002 0.00013 0.00030 0.00044 1.16820 D82 -0.99744 0.00001 -0.00006 0.00005 -0.00001 -0.99746 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008078 0.001800 NO RMS Displacement 0.001175 0.001200 YES Predicted change in Energy=-1.404251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148588 0.218906 -0.057248 2 6 0 2.056618 -0.557951 -1.096081 3 6 0 2.056585 0.996082 -1.095899 4 1 0 0.247693 0.218791 1.038105 5 1 0 2.152534 -0.968854 -2.108772 6 1 0 2.152499 1.407228 -2.108491 7 1 0 -0.911336 0.218911 -0.339286 8 8 0 0.767780 1.362556 -0.610945 9 8 0 0.767838 -0.924595 -0.611188 10 6 0 3.119494 -0.450581 1.152271 11 6 0 3.119459 0.888215 1.152435 12 6 0 3.224319 1.513630 -0.219004 13 6 0 4.530285 0.997117 -0.891992 14 6 0 4.530321 -0.558912 -0.892189 15 6 0 3.224385 -1.075655 -0.219321 16 1 0 3.050257 -1.058901 2.049993 17 1 0 3.050190 1.496311 2.050306 18 1 0 3.205393 2.606914 -0.184773 19 1 0 4.595017 1.387785 -1.915505 20 1 0 4.595062 -0.949319 -1.915801 21 1 0 3.205513 -2.168949 -0.185357 22 1 0 5.395098 -0.950680 -0.348267 23 1 0 5.395039 1.388787 -0.347963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307219 0.000000 3 C 2.307217 1.554033 0.000000 4 H 1.099828 2.903496 2.903489 0.000000 5 H 3.104082 1.097080 2.212712 3.865457 0.000000 6 H 3.104088 2.212712 1.097080 3.865455 2.376082 7 H 1.096806 3.159906 3.159907 1.800154 3.732179 8 O 1.413475 2.363219 1.424957 2.073176 3.097822 9 O 1.413476 1.424957 2.363221 2.073174 2.040122 10 C 3.276802 2.489241 2.876956 2.950989 3.440642 11 C 3.276794 2.876951 2.489245 2.950973 3.875451 12 C 3.341047 2.534608 1.549324 3.480982 3.298890 13 C 4.527878 2.928978 2.482090 4.761477 3.316518 14 C 4.527881 2.482091 2.928971 4.761487 2.702221 15 C 3.341060 1.549324 2.534608 3.481006 2.174924 16 H 3.806960 3.337072 3.886769 3.242034 4.255507 17 H 3.806947 3.886763 3.337077 3.242006 4.917393 18 H 3.881095 3.488056 2.178231 3.993314 4.194807 19 H 4.958844 3.301638 2.696076 5.384199 3.399533 20 H 4.958840 2.696072 3.301619 5.384204 2.450216 21 H 3.881115 2.178231 3.488057 3.993352 2.499703 22 H 5.383168 3.443677 3.936306 5.457607 3.689706 23 H 5.383157 3.936308 3.443675 5.457587 4.378670 6 7 8 9 10 6 H 0.000000 7 H 3.732193 0.000000 8 O 2.040119 2.049671 0.000000 9 O 3.097838 2.049673 2.287150 0.000000 10 C 3.875449 4.349776 3.453543 2.977376 0.000000 11 C 3.440643 4.349771 2.977399 3.453515 1.338797 12 C 2.174922 4.335252 2.492194 3.483252 2.397813 13 C 2.702208 5.524701 3.790643 4.234127 2.874921 14 C 3.316494 5.524702 4.234129 3.790641 2.486359 15 C 3.298880 4.335260 3.483267 2.492188 1.510954 16 H 4.917393 4.799550 4.260722 3.508470 1.086624 17 H 4.255512 4.799541 3.508497 4.260689 2.145148 18 H 2.499705 4.761710 2.769839 4.312199 3.338165 19 H 2.450208 5.845567 4.043546 4.657858 3.868851 20 H 3.399493 5.845560 4.657842 4.043546 3.440800 21 H 4.194797 4.761723 4.312214 2.769839 2.179320 22 H 4.378649 6.413980 5.179974 4.634797 2.771297 23 H 3.689697 6.413973 4.634800 5.179962 3.288173 11 12 13 14 15 11 C 0.000000 12 C 1.510954 0.000000 13 C 2.486357 1.557320 0.000000 14 C 2.874925 2.540521 1.556029 0.000000 15 C 2.397813 2.589284 2.540520 1.557319 0.000000 16 H 2.145148 3.434612 3.882392 3.331218 2.276047 17 H 1.086624 2.276046 3.331215 3.882397 3.434612 18 H 2.179320 1.093984 2.201578 3.504044 3.682780 19 H 3.440799 2.184666 1.097447 2.200225 3.290017 20 H 3.868850 3.290010 2.200225 1.097447 2.184665 21 H 3.338165 3.682780 3.504044 2.201578 1.093984 22 H 3.288187 3.286611 2.199420 1.094154 2.178129 23 H 2.771287 2.178127 1.094154 2.199420 3.286603 16 17 18 19 20 16 H 0.000000 17 H 2.555212 0.000000 18 H 4.296097 2.500621 0.000000 19 H 4.908944 4.257455 2.532344 0.000000 20 H 4.257458 4.908944 4.192187 2.337104 0.000000 21 H 2.500621 4.296097 4.775863 4.192194 2.532347 22 H 3.355838 4.152049 4.180672 2.926564 1.759892 23 H 4.152032 3.355827 2.510979 1.759893 2.926570 21 22 23 21 H 0.000000 22 H 2.510977 0.000000 23 H 4.180664 2.339466 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343780 -0.000001 0.283861 2 6 0 -0.440518 -0.777011 -0.763570 3 6 0 -0.440520 0.777022 -0.763556 4 1 0 -2.239685 0.000000 1.378752 5 1 0 -0.349226 -1.188026 -1.776643 6 1 0 -0.349213 1.188056 -1.776620 7 1 0 -3.404978 -0.000005 0.006656 8 8 0 -1.727095 1.143575 -0.272776 9 8 0 -1.727083 -1.143575 -0.272770 10 6 0 0.632593 -0.669419 1.479904 11 6 0 0.632586 0.669378 1.479923 12 6 0 0.731209 1.294641 0.107953 13 6 0 2.034084 0.778028 -0.570923 14 6 0 2.034088 -0.778000 -0.570951 15 6 0 0.731220 -1.294643 0.107917 16 1 0 0.567435 -1.277639 2.377999 17 1 0 0.567421 1.277573 2.378034 18 1 0 0.712460 2.387930 0.142150 19 1 0 2.094160 1.168584 -1.594763 20 1 0 2.094156 -1.168519 -1.594805 21 1 0 0.712481 -2.387933 0.142084 22 1 0 2.901327 -1.169727 -0.030933 23 1 0 2.901315 1.169740 -0.030883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623217 1.0593412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9082120862 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000215 0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709213 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021414 -0.000000169 -0.000000135 2 6 0.000043360 0.000162169 -0.000033618 3 6 0.000043437 -0.000162286 -0.000033911 4 1 -0.000025746 0.000000091 -0.000056790 5 1 0.000001889 0.000024271 0.000024994 6 1 0.000001849 -0.000024378 0.000024884 7 1 0.000045464 -0.000000066 -0.000008429 8 8 -0.000062124 0.000090090 0.000070958 9 8 -0.000062335 -0.000089847 0.000070432 10 6 -0.000015138 0.000119275 0.000035707 11 6 -0.000015257 -0.000119358 0.000035666 12 6 0.000010559 0.000039731 -0.000097494 13 6 0.000018825 0.000024375 0.000027198 14 6 0.000018866 -0.000024321 0.000027054 15 6 0.000010413 -0.000039632 -0.000097383 16 1 -0.000003960 -0.000032764 0.000013224 17 1 -0.000003965 0.000032785 0.000013256 18 1 -0.000002896 -0.000042125 0.000003745 19 1 0.000003222 -0.000002501 0.000006952 20 1 0.000003259 0.000002513 0.000006972 21 1 -0.000002874 0.000042142 0.000003742 22 1 -0.000014157 0.000007185 -0.000018478 23 1 -0.000014103 -0.000007180 -0.000018543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162286 RMS 0.000049076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108578 RMS 0.000020817 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.82D-06 DEPred=-1.40D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9325D-02 Trust test= 1.30D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05012 0.05501 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08388 Eigenvalues --- 0.08430 0.08788 0.09269 0.10145 0.10594 Eigenvalues --- 0.11746 0.12149 0.12701 0.15069 0.16000 Eigenvalues --- 0.16847 0.18526 0.21788 0.24077 0.24229 Eigenvalues --- 0.25536 0.25909 0.27387 0.28070 0.28694 Eigenvalues --- 0.30306 0.32823 0.32905 0.33014 0.33127 Eigenvalues --- 0.33195 0.33214 0.33376 0.33380 0.33822 Eigenvalues --- 0.34203 0.35747 0.35931 0.36214 0.37057 Eigenvalues --- 0.39065 0.39538 0.52410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50545077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36379 -0.41524 0.03730 0.01449 -0.00034 Iteration 1 RMS(Cart)= 0.00071024 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R2 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R3 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R4 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R5 2.93670 -0.00011 -0.00006 -0.00037 -0.00044 2.93626 R6 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R7 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R9 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R10 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R13 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R18 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R19 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R20 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R22 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R23 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R24 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R25 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 A1 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A2 1.92916 0.00000 -0.00026 0.00016 -0.00010 1.92907 A3 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A4 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A5 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A6 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A7 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A8 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A9 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A10 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A11 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A12 1.98576 -0.00002 -0.00033 -0.00010 -0.00044 1.98532 A13 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A14 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A15 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A16 1.87215 0.00000 0.00016 -0.00001 0.00015 1.87229 A17 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A18 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A19 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A20 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A21 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A22 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A23 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A24 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A25 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A26 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A27 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A28 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A29 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A30 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A31 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A32 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A35 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A36 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A37 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A38 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A39 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A40 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A42 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91181 A43 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A44 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A45 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A46 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A47 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A48 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A49 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A50 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 D1 1.73468 0.00002 0.00127 0.00182 0.00309 1.73776 D2 -2.43693 0.00001 0.00162 0.00144 0.00305 -2.43387 D3 -0.37779 0.00001 0.00171 0.00124 0.00295 -0.37484 D4 -1.73469 -0.00002 -0.00126 -0.00182 -0.00308 -1.73777 D5 2.43691 -0.00001 -0.00161 -0.00143 -0.00304 2.43387 D6 0.37778 -0.00001 -0.00170 -0.00124 -0.00294 0.37484 D7 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D8 2.02509 0.00001 0.00022 0.00006 0.00028 2.02537 D9 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D10 -2.02513 -0.00001 -0.00021 -0.00005 -0.00026 -2.02538 D11 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D12 2.13764 -0.00001 -0.00035 0.00001 -0.00035 2.13730 D13 2.12040 0.00000 0.00015 -0.00005 0.00010 2.12050 D14 -2.13768 0.00001 0.00036 0.00000 0.00037 -2.13731 D15 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D16 -0.22625 0.00001 0.00099 0.00077 0.00176 -0.22450 D17 -2.30769 0.00001 0.00091 0.00077 0.00169 -2.30600 D18 1.86245 0.00002 0.00084 0.00087 0.00171 1.86417 D19 0.94597 0.00002 0.00013 0.00016 0.00029 0.94626 D20 -1.08340 0.00000 0.00006 0.00005 0.00011 -1.08329 D21 3.10408 0.00000 0.00005 -0.00007 -0.00002 3.10406 D22 3.09406 0.00001 0.00017 0.00007 0.00024 3.09430 D23 1.06469 -0.00001 0.00009 -0.00004 0.00006 1.06475 D24 -1.03101 -0.00001 0.00008 -0.00016 -0.00007 -1.03109 D25 -1.09652 0.00000 0.00025 -0.00003 0.00022 -1.09630 D26 -3.12589 -0.00002 0.00017 -0.00014 0.00004 -3.12585 D27 1.06159 -0.00002 0.00016 -0.00026 -0.00009 1.06150 D28 0.22629 -0.00001 -0.00100 -0.00078 -0.00178 0.22451 D29 2.30772 -0.00001 -0.00093 -0.00078 -0.00171 2.30601 D30 -1.86242 -0.00002 -0.00085 -0.00088 -0.00173 -1.86416 D31 -0.94595 -0.00002 -0.00014 -0.00016 -0.00030 -0.94625 D32 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D33 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D34 -3.09404 -0.00001 -0.00018 -0.00007 -0.00025 -3.09429 D35 -1.06468 0.00001 -0.00010 0.00003 -0.00007 -1.06475 D36 1.03103 0.00001 -0.00009 0.00015 0.00006 1.03109 D37 1.09654 0.00000 -0.00026 0.00003 -0.00023 1.09631 D38 3.12590 0.00002 -0.00018 0.00013 -0.00005 3.12585 D39 -1.06158 0.00002 -0.00017 0.00025 0.00008 -1.06150 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D42 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D45 1.00796 0.00001 -0.00007 0.00003 -0.00005 1.00791 D46 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D47 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D48 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D49 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D50 0.99677 0.00001 0.00015 0.00012 0.00027 0.99705 D51 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D52 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D53 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D54 2.13428 -0.00001 0.00027 -0.00002 0.00025 2.13453 D55 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D56 -1.08174 0.00002 0.00005 0.00010 0.00015 -1.08160 D57 1.04184 0.00001 0.00013 0.00000 0.00013 1.04197 D58 3.07853 0.00001 -0.00004 0.00011 0.00007 3.07860 D59 0.95473 0.00001 -0.00005 0.00004 -0.00002 0.95471 D60 3.07831 0.00000 0.00003 -0.00006 -0.00003 3.07828 D61 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D62 3.12038 0.00001 0.00007 -0.00002 0.00005 3.12044 D63 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D64 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D65 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D66 2.10975 -0.00001 0.00001 -0.00001 0.00000 2.10975 D67 -2.10430 -0.00001 -0.00001 -0.00008 -0.00010 -2.10440 D68 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D69 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D70 2.06913 0.00000 -0.00001 -0.00007 -0.00009 2.06904 D71 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D72 -2.06915 0.00000 0.00002 0.00008 0.00010 -2.06904 D73 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D74 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D75 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D76 -3.12038 -0.00001 -0.00008 0.00002 -0.00006 -3.12044 D77 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D78 -3.07829 0.00000 -0.00003 0.00005 0.00002 -3.07827 D79 1.03923 0.00000 -0.00016 0.00011 -0.00005 1.03918 D80 -3.07852 -0.00001 0.00003 -0.00012 -0.00008 -3.07860 D81 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D82 -0.99746 0.00000 0.00001 0.00000 0.00001 -0.99745 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005455 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-3.045445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148065 0.218902 -0.057287 2 6 0 2.056612 -0.557833 -1.095641 3 6 0 2.056577 0.995969 -1.095454 4 1 0 0.244806 0.218776 1.038194 5 1 0 2.152018 -0.968609 -2.108406 6 1 0 2.151970 1.406993 -2.108120 7 1 0 -0.911165 0.218911 -0.341734 8 8 0 0.768231 1.362806 -0.609515 9 8 0 0.768284 -0.924845 -0.609782 10 6 0 3.119784 -0.450555 1.152308 11 6 0 3.119752 0.888193 1.152471 12 6 0 3.224673 1.513543 -0.219068 13 6 0 4.530526 0.997091 -0.892201 14 6 0 4.530562 -0.558889 -0.892392 15 6 0 3.224733 -1.075566 -0.219383 16 1 0 3.050331 -1.059058 2.049922 17 1 0 3.050271 1.496474 2.050233 18 1 0 3.205688 2.606786 -0.184868 19 1 0 4.595125 1.387757 -1.915725 20 1 0 4.595176 -0.949300 -1.916012 21 1 0 3.205800 -2.168818 -0.185450 22 1 0 5.395434 -0.950683 -0.348675 23 1 0 5.395379 1.388791 -0.348386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904995 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103725 2.212408 1.097056 3.866319 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730204 8 O 1.413534 2.363281 1.424971 2.073095 3.097909 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.277561 2.489000 2.876678 2.954069 3.440524 11 C 3.277558 2.876676 2.489001 2.954064 3.875247 12 C 3.341823 2.534432 1.549317 3.483782 3.298676 13 C 4.528645 2.929066 2.482285 4.764410 3.316690 14 C 4.528646 2.482285 2.929064 4.764413 2.702597 15 C 3.341827 1.549317 2.534432 3.483789 2.174986 16 H 3.807448 3.336655 3.886396 3.244599 4.255213 17 H 3.807444 3.886394 3.336657 3.244591 4.917089 18 H 3.881665 3.487792 2.178154 3.995660 4.194480 19 H 4.959471 3.301804 2.696399 5.386783 3.399758 20 H 4.959471 2.696399 3.301799 5.386785 2.450798 21 H 3.881671 2.178154 3.487792 3.995671 2.499743 22 H 5.384023 3.443838 3.936381 5.460769 3.690084 23 H 5.384021 3.936382 3.443838 5.460764 4.378857 6 7 8 9 10 6 H 0.000000 7 H 3.730208 0.000000 8 O 2.040221 2.049530 0.000000 9 O 3.097914 2.049531 2.287651 0.000000 10 C 3.875247 4.350736 3.452840 2.976485 0.000000 11 C 3.440524 4.350734 2.976492 3.452831 1.338748 12 C 2.174985 4.335467 2.491842 3.483136 2.397781 13 C 2.702593 5.524544 3.790584 4.234154 2.875047 14 C 3.316683 5.524544 4.234155 3.790583 2.486530 15 C 3.298673 4.335470 3.483140 2.491840 1.511023 16 H 4.917089 4.800696 4.259814 3.507103 1.086650 17 H 4.255214 4.800693 3.507112 4.259803 2.145232 18 H 2.499744 4.761831 2.769298 4.312065 3.338076 19 H 2.450794 5.844902 4.043752 4.658146 3.868960 20 H 3.399747 5.844901 4.658142 4.043753 3.440948 21 H 4.194477 4.761835 4.312069 2.769297 2.179317 22 H 4.378851 6.414140 5.179891 4.634582 2.771581 23 H 3.690081 6.414138 4.634583 5.179888 3.288405 11 12 13 14 15 11 C 0.000000 12 C 1.511023 0.000000 13 C 2.486529 1.557269 0.000000 14 C 2.875047 2.540411 1.555980 0.000000 15 C 2.397781 2.589109 2.540411 1.557268 0.000000 16 H 2.145233 3.434674 3.882630 3.331436 2.276056 17 H 1.086650 2.276056 3.331435 3.882631 3.434674 18 H 2.179317 1.093942 2.201507 3.503909 3.682563 19 H 3.440948 2.184630 1.097449 2.200184 3.289910 20 H 3.868960 3.289909 2.200184 1.097449 2.184630 21 H 3.338076 3.682563 3.503909 2.201507 1.093942 22 H 3.288409 3.286550 2.199388 1.094136 2.178131 23 H 2.771578 2.178130 1.094136 2.199388 3.286548 16 17 18 19 20 16 H 0.000000 17 H 2.555532 0.000000 18 H 4.296141 2.500525 0.000000 19 H 4.909139 4.257607 2.532278 0.000000 20 H 4.257608 4.909139 4.192050 2.337057 0.000000 21 H 2.500524 4.296141 4.775603 4.192052 2.532279 22 H 3.356265 4.152484 4.180598 2.926506 1.759818 23 H 4.152480 3.356263 2.510975 1.759818 2.926508 21 22 23 21 H 0.000000 22 H 2.510974 0.000000 23 H 4.180596 2.339473 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344553 -0.000001 0.282751 2 6 0 -0.440413 -0.776899 -0.763539 3 6 0 -0.440414 0.776903 -0.763535 4 1 0 -2.243200 0.000000 1.377815 5 1 0 -0.349282 -1.187796 -1.776649 6 1 0 -0.349278 1.187806 -1.776642 7 1 0 -3.404972 -0.000002 0.002768 8 8 0 -1.726694 1.143825 -0.272218 9 8 0 -1.726691 -1.143826 -0.272216 10 6 0 0.632219 -0.669381 1.479899 11 6 0 0.632217 0.669367 1.479905 12 6 0 0.731373 1.294554 0.107863 13 6 0 2.034369 0.777994 -0.570703 14 6 0 2.034371 -0.777985 -0.570712 15 6 0 0.731377 -1.294555 0.107851 16 1 0 0.566534 -1.277777 2.377869 17 1 0 0.566530 1.277755 2.377880 18 1 0 0.712557 2.387801 0.142014 19 1 0 2.094665 1.168539 -1.594536 20 1 0 2.094665 -1.168518 -1.594549 21 1 0 0.712563 -2.387802 0.141993 22 1 0 2.901516 -1.169734 -0.030596 23 1 0 2.901513 1.169739 -0.030581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065934209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000091 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709605 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005927 -0.000000063 -0.000061230 2 6 0.000054576 0.000080636 -0.000013953 3 6 0.000054586 -0.000080678 -0.000014039 4 1 -0.000010322 0.000000026 -0.000002633 5 1 0.000007956 0.000006581 0.000004932 6 1 0.000007939 -0.000006614 0.000004902 7 1 -0.000015401 -0.000000025 0.000024328 8 8 -0.000044718 -0.000011923 0.000043078 9 8 -0.000044801 0.000012014 0.000042936 10 6 -0.000001046 0.000042688 0.000020866 11 6 -0.000001081 -0.000042705 0.000020881 12 6 -0.000002096 0.000023964 -0.000057470 13 6 0.000011447 0.000031256 0.000011024 14 6 0.000011477 -0.000031230 0.000010964 15 6 -0.000002162 -0.000023918 -0.000057426 16 1 -0.000001188 -0.000010623 0.000005265 17 1 -0.000001184 0.000010626 0.000005258 18 1 -0.000002331 -0.000014753 0.000005203 19 1 -0.000003110 -0.000002544 0.000004370 20 1 -0.000003109 0.000002538 0.000004373 21 1 -0.000002316 0.000014745 0.000005197 22 1 -0.000009526 0.000003083 -0.000003406 23 1 -0.000009518 -0.000003084 -0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080678 RMS 0.000026417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065202 RMS 0.000011340 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 1 2 3 4 5 6 7 DE= -3.92D-07 DEPred=-3.05D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05537 0.06535 0.06861 Eigenvalues --- 0.07556 0.07568 0.07741 0.07968 0.08391 Eigenvalues --- 0.08436 0.08779 0.09681 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20193 0.24229 0.24740 Eigenvalues --- 0.25535 0.25778 0.27418 0.28070 0.28621 Eigenvalues --- 0.30133 0.32892 0.32905 0.33014 0.33171 Eigenvalues --- 0.33195 0.33232 0.33337 0.33380 0.33825 Eigenvalues --- 0.34525 0.35057 0.35939 0.36214 0.36342 Eigenvalues --- 0.39070 0.39356 0.51285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.99751074D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12452 -0.03113 -0.17764 0.07854 0.00571 Iteration 1 RMS(Cart)= 0.00014101 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R2 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R3 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R4 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R5 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R6 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R7 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R8 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R10 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R13 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R18 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R19 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R22 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R23 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R24 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R25 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 A1 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A2 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A3 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A4 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A5 1.89905 0.00002 0.00002 0.00011 0.00014 1.89919 A6 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A7 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A8 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A9 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A10 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A11 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A12 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A13 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A14 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A15 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A16 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A17 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A18 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A19 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A20 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A21 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A22 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A23 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A24 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A25 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A26 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A29 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A30 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A31 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A32 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A35 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A36 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A37 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A38 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A39 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A42 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A43 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A44 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A45 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A46 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A47 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A48 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A49 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A50 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 D1 1.73776 0.00000 0.00028 0.00028 0.00056 1.73833 D2 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43346 D3 -0.37484 0.00001 0.00040 0.00028 0.00068 -0.37416 D4 -1.73777 0.00000 -0.00028 -0.00028 -0.00056 -1.73833 D5 2.43387 0.00001 -0.00034 -0.00008 -0.00041 2.43345 D6 0.37484 -0.00001 -0.00040 -0.00028 -0.00068 0.37416 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D9 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12048 D10 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D13 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D14 -2.13731 0.00000 -0.00003 0.00010 0.00007 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22450 0.00000 0.00023 0.00016 0.00040 -0.22410 D17 -2.30600 0.00001 0.00027 0.00011 0.00038 -2.30562 D18 1.86417 0.00001 0.00029 0.00015 0.00044 1.86460 D19 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D20 -1.08329 0.00000 0.00002 0.00002 0.00004 -1.08325 D21 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D22 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D23 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D24 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D25 -1.09630 0.00000 -0.00003 0.00004 0.00001 -1.09629 D26 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D27 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D28 0.22451 0.00000 -0.00024 -0.00017 -0.00040 0.22410 D29 2.30601 -0.00001 -0.00028 -0.00011 -0.00039 2.30562 D30 -1.86416 -0.00001 -0.00029 -0.00015 -0.00044 -1.86460 D31 -0.94625 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D32 1.08329 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D33 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D34 -3.09429 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D35 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06475 D36 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D37 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D38 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D39 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D42 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D45 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D46 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D47 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D48 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D49 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D50 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D51 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D52 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12539 D53 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D54 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D55 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D56 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D57 1.04197 0.00000 0.00003 0.00002 0.00006 1.04203 D58 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D59 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D60 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D61 -1.16828 0.00000 0.00001 0.00001 0.00001 -1.16827 D62 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D63 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D64 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D67 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D68 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D71 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D72 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D75 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D76 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D77 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D78 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D79 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D80 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D81 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D82 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.752900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,12) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3387 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0867 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0939 -DE/DX = 0.0 ! ! R19 R(13,14) 1.556 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0974 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0941 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5573 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0974 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0941 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0939 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5275 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5274 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8077 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8078 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0348 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,15) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2746 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,15) 113.7504 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.3554 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.7506 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4404 -DE/DX = 0.0 ! ! A22 A(11,10,16) 124.0474 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.5122 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4404 -DE/DX = 0.0 ! ! A25 A(10,11,17) 124.0474 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.5122 -DE/DX = 0.0 ! ! A27 A(3,12,11) 108.8345 -DE/DX = 0.0 ! ! A28 A(3,12,13) 106.0767 -DE/DX = 0.0 ! ! A29 A(3,12,18) 109.7826 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.2598 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.5824 -DE/DX = 0.0 ! ! A32 A(13,12,18) 111.0691 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.3727 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.5385 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.2239 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.8462 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.98 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.8328 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.3727 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.5384 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.224 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.8328 -DE/DX = 0.0 ! ! A45 A(2,15,10) 108.8344 -DE/DX = 0.0 ! ! A46 A(2,15,14) 106.0767 -DE/DX = 0.0 ! ! A47 A(2,15,21) 109.7826 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.2598 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.5824 -DE/DX = 0.0 ! ! A50 A(14,15,21) 111.0691 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5666 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4507 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4769 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5668 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4504 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4767 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0003 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0452 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -121.4962 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0459 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0003 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.4582 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 121.4957 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -122.4588 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) -0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.8627 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1243 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 106.809 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 54.2167 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -62.0679 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 177.8496 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) 177.2903 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 61.0057 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -59.0768 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -62.8133 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -179.0979 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 60.8196 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.8632 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1249 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -106.8085 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -54.2164 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 62.0681 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -177.8493 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -177.2899 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -61.0054 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 59.0771 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 62.8137 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 179.0982 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -60.8193 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.9499 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.9499 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -57.1265 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.749 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -179.075 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 122.8248 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -122.2997 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 0.8762 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 57.1265 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.749 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 179.0751 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -122.8248 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 122.2997 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -0.8762 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -61.9708 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 59.7006 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 176.3908 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7008 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 176.3723 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.9375 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.7879 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.5406 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 57.1496 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0001 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.8795 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.5732 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.8798 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) -0.0001 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 118.5471 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.573 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -118.5474 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) -0.0001 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 61.9709 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.7006 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.7878 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -59.7005 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -176.3721 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.5408 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -176.3907 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.9377 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -57.1494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148065 0.218902 -0.057287 2 6 0 2.056612 -0.557833 -1.095641 3 6 0 2.056577 0.995969 -1.095454 4 1 0 0.244806 0.218776 1.038194 5 1 0 2.152018 -0.968609 -2.108406 6 1 0 2.151970 1.406993 -2.108120 7 1 0 -0.911165 0.218911 -0.341734 8 8 0 0.768231 1.362806 -0.609515 9 8 0 0.768284 -0.924845 -0.609782 10 6 0 3.119784 -0.450555 1.152308 11 6 0 3.119752 0.888193 1.152471 12 6 0 3.224673 1.513543 -0.219068 13 6 0 4.530526 0.997091 -0.892201 14 6 0 4.530562 -0.558889 -0.892392 15 6 0 3.224733 -1.075566 -0.219383 16 1 0 3.050331 -1.059058 2.049922 17 1 0 3.050271 1.496474 2.050233 18 1 0 3.205688 2.606786 -0.184868 19 1 0 4.595125 1.387757 -1.915725 20 1 0 4.595176 -0.949300 -1.916012 21 1 0 3.205800 -2.168818 -0.185450 22 1 0 5.395434 -0.950683 -0.348675 23 1 0 5.395379 1.388791 -0.348386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904995 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103725 2.212408 1.097056 3.866319 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730204 8 O 1.413534 2.363281 1.424971 2.073095 3.097909 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.277561 2.489000 2.876678 2.954069 3.440524 11 C 3.277558 2.876676 2.489001 2.954064 3.875247 12 C 3.341823 2.534432 1.549317 3.483782 3.298676 13 C 4.528645 2.929066 2.482285 4.764410 3.316690 14 C 4.528646 2.482285 2.929064 4.764413 2.702597 15 C 3.341827 1.549317 2.534432 3.483789 2.174986 16 H 3.807448 3.336655 3.886396 3.244599 4.255213 17 H 3.807444 3.886394 3.336657 3.244591 4.917089 18 H 3.881665 3.487792 2.178154 3.995660 4.194480 19 H 4.959471 3.301804 2.696399 5.386783 3.399758 20 H 4.959471 2.696399 3.301799 5.386785 2.450798 21 H 3.881671 2.178154 3.487792 3.995671 2.499743 22 H 5.384023 3.443838 3.936381 5.460769 3.690084 23 H 5.384021 3.936382 3.443838 5.460764 4.378857 6 7 8 9 10 6 H 0.000000 7 H 3.730208 0.000000 8 O 2.040221 2.049530 0.000000 9 O 3.097914 2.049531 2.287651 0.000000 10 C 3.875247 4.350736 3.452840 2.976485 0.000000 11 C 3.440524 4.350734 2.976492 3.452831 1.338748 12 C 2.174985 4.335467 2.491842 3.483136 2.397781 13 C 2.702593 5.524544 3.790584 4.234154 2.875047 14 C 3.316683 5.524544 4.234155 3.790583 2.486530 15 C 3.298673 4.335470 3.483140 2.491840 1.511023 16 H 4.917089 4.800696 4.259814 3.507103 1.086650 17 H 4.255214 4.800693 3.507112 4.259803 2.145232 18 H 2.499744 4.761831 2.769298 4.312065 3.338076 19 H 2.450794 5.844902 4.043752 4.658146 3.868960 20 H 3.399747 5.844901 4.658142 4.043753 3.440948 21 H 4.194477 4.761835 4.312069 2.769297 2.179317 22 H 4.378851 6.414140 5.179891 4.634582 2.771581 23 H 3.690081 6.414138 4.634583 5.179888 3.288405 11 12 13 14 15 11 C 0.000000 12 C 1.511023 0.000000 13 C 2.486529 1.557269 0.000000 14 C 2.875047 2.540411 1.555980 0.000000 15 C 2.397781 2.589109 2.540411 1.557268 0.000000 16 H 2.145233 3.434674 3.882630 3.331436 2.276056 17 H 1.086650 2.276056 3.331435 3.882631 3.434674 18 H 2.179317 1.093942 2.201507 3.503909 3.682563 19 H 3.440948 2.184630 1.097449 2.200184 3.289910 20 H 3.868960 3.289909 2.200184 1.097449 2.184630 21 H 3.338076 3.682563 3.503909 2.201507 1.093942 22 H 3.288409 3.286550 2.199388 1.094136 2.178131 23 H 2.771578 2.178130 1.094136 2.199388 3.286548 16 17 18 19 20 16 H 0.000000 17 H 2.555532 0.000000 18 H 4.296141 2.500525 0.000000 19 H 4.909139 4.257607 2.532278 0.000000 20 H 4.257608 4.909139 4.192050 2.337057 0.000000 21 H 2.500524 4.296141 4.775603 4.192052 2.532279 22 H 3.356265 4.152484 4.180598 2.926506 1.759818 23 H 4.152480 3.356263 2.510975 1.759818 2.926508 21 22 23 21 H 0.000000 22 H 2.510974 0.000000 23 H 4.180596 2.339473 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344553 -0.000001 0.282751 2 6 0 -0.440413 -0.776899 -0.763539 3 6 0 -0.440414 0.776903 -0.763535 4 1 0 -2.243200 0.000000 1.377815 5 1 0 -0.349282 -1.187796 -1.776649 6 1 0 -0.349278 1.187806 -1.776642 7 1 0 -3.404972 -0.000002 0.002768 8 8 0 -1.726694 1.143825 -0.272218 9 8 0 -1.726691 -1.143826 -0.272216 10 6 0 0.632219 -0.669381 1.479899 11 6 0 0.632217 0.669367 1.479905 12 6 0 0.731373 1.294554 0.107863 13 6 0 2.034369 0.777994 -0.570703 14 6 0 2.034371 -0.777985 -0.570712 15 6 0 0.731377 -1.294555 0.107851 16 1 0 0.566534 -1.277777 2.377869 17 1 0 0.566530 1.277755 2.377880 18 1 0 0.712557 2.387801 0.142014 19 1 0 2.094665 1.168539 -1.594536 20 1 0 2.094665 -1.168518 -1.594549 21 1 0 0.712563 -2.387802 0.141993 22 1 0 2.901516 -1.169734 -0.030596 23 1 0 2.901513 1.169739 -0.030581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622966 1.0592403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639604 -0.059601 -0.059601 0.358832 0.006308 0.006308 2 C -0.059601 4.892629 0.331143 0.001235 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.001235 -0.034799 0.365725 4 H 0.358832 0.001235 0.001235 0.673620 -0.000527 -0.000527 5 H 0.006308 0.365725 -0.034799 -0.000527 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 -0.000527 -0.005568 0.627300 7 H 0.364983 0.003252 0.003252 -0.069858 0.000260 0.000260 8 O 0.264797 -0.036360 0.246286 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.049626 -0.041649 0.002296 10 C 0.001171 -0.026687 -0.028432 0.001422 0.005960 0.000872 11 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 12 C 0.000408 -0.048107 0.343219 0.002649 0.002838 -0.064675 13 C -0.000047 -0.016249 -0.033794 -0.000086 0.000491 0.000160 14 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 15 C 0.000408 0.343219 -0.048107 0.002649 -0.064674 0.002838 16 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 17 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 18 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 19 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 20 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 21 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 22 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 23 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.001171 0.001171 0.000408 2 C 0.003252 -0.036360 0.246286 -0.026687 -0.028431 -0.048107 3 C 0.003252 0.246286 -0.036360 -0.028432 -0.026687 0.343219 4 H -0.069858 -0.049626 -0.049626 0.001422 0.001422 0.002649 5 H 0.000260 0.002296 -0.041649 0.005960 0.000872 0.002838 6 H 0.000260 -0.041649 0.002296 0.000872 0.005960 -0.064675 7 H 0.627352 -0.034085 -0.034085 0.000368 0.000368 -0.000444 8 O -0.034085 8.247639 -0.048661 -0.000935 0.005344 -0.049861 9 O -0.034085 -0.048661 8.247640 0.005344 -0.000935 0.000024 10 C 0.000368 -0.000935 0.005344 4.941697 0.664726 -0.045469 11 C 0.000368 0.005344 -0.000935 0.664726 4.941697 0.360505 12 C -0.000444 -0.049861 0.000024 -0.045469 0.360505 5.082384 13 C 0.000014 0.002811 0.000215 -0.030771 -0.029883 0.327552 14 C 0.000014 0.000215 0.002811 -0.029883 -0.030771 -0.043914 15 C -0.000444 0.000024 -0.049862 0.360505 -0.045469 0.008009 16 H -0.000003 -0.000027 0.000132 0.367828 -0.047095 0.005446 17 H -0.000003 0.000132 -0.000027 -0.047095 0.367828 -0.042708 18 H -0.000004 0.000432 -0.000065 0.006232 -0.036686 0.369219 19 H 0.000000 0.000069 0.000001 0.000968 0.005205 -0.036319 20 H 0.000000 0.000001 0.000069 0.005205 0.000968 0.001133 21 H -0.000004 -0.000065 0.000432 -0.036686 0.006232 0.000148 22 H 0.000000 0.000001 -0.000061 -0.004543 0.002201 0.001518 23 H 0.000000 -0.000061 0.000001 0.002201 -0.004543 -0.025572 13 14 15 16 17 18 1 C -0.000047 -0.000047 0.000408 -0.000082 -0.000082 -0.000365 2 C -0.016249 -0.033795 0.343219 0.002309 0.000063 0.005480 3 C -0.033794 -0.016249 -0.048107 0.000063 0.002309 -0.037270 4 H -0.000086 -0.000086 0.002649 0.000313 0.000313 0.000090 5 H 0.000491 0.000160 -0.064674 -0.000173 0.000019 -0.000193 6 H 0.000160 0.000491 0.002838 0.000019 -0.000173 -0.003932 7 H 0.000014 0.000014 -0.000444 -0.000003 -0.000003 -0.000004 8 O 0.002811 0.000215 0.000024 -0.000027 0.000132 0.000432 9 O 0.000215 0.002811 -0.049862 0.000132 -0.000027 -0.000065 10 C -0.030771 -0.029883 0.360505 0.367828 -0.047095 0.006232 11 C -0.029883 -0.030771 -0.045469 -0.047095 0.367828 -0.036686 12 C 0.327552 -0.043914 0.008009 0.005446 -0.042708 0.369219 13 C 5.111681 0.351543 -0.043914 -0.000116 0.003026 -0.036562 14 C 0.351543 5.111681 0.327552 0.003026 -0.000116 0.005288 15 C -0.043914 0.327552 5.082384 -0.042708 0.005446 0.000148 16 H -0.000116 0.003026 -0.042708 0.592201 -0.006758 -0.000137 17 H 0.003026 -0.000116 0.005446 -0.006758 0.592201 -0.005661 18 H -0.036562 0.005288 0.000148 -0.000137 -0.005661 0.606830 19 H 0.360620 -0.032473 0.001133 0.000018 -0.000170 -0.001858 20 H -0.032473 0.360620 -0.036319 -0.000170 0.000018 -0.000157 21 H 0.005288 -0.036562 0.369219 -0.005661 -0.000137 0.000001 22 H -0.030269 0.367223 -0.025572 0.000506 -0.000009 -0.000133 23 H 0.367223 -0.030269 0.001518 -0.000009 0.000506 -0.002562 19 20 21 22 23 1 C -0.000008 -0.000008 -0.000365 0.000002 0.000002 2 C 0.001435 -0.005205 -0.037270 0.003783 0.000220 3 C -0.005205 0.001435 0.005480 0.000220 0.003783 4 H -0.000003 -0.000003 0.000090 0.000001 0.000001 5 H -0.000441 0.006535 -0.003932 -0.000230 0.000020 6 H 0.006535 -0.000441 -0.000193 0.000020 -0.000230 7 H 0.000000 0.000000 -0.000004 0.000000 0.000000 8 O 0.000069 0.000001 -0.000065 0.000001 -0.000061 9 O 0.000001 0.000069 0.000432 -0.000061 0.000001 10 C 0.000968 0.005205 -0.036686 -0.004543 0.002201 11 C 0.005205 0.000968 0.006232 0.002201 -0.004543 12 C -0.036319 0.001133 0.000148 0.001518 -0.025572 13 C 0.360620 -0.032473 0.005288 -0.030269 0.367223 14 C -0.032473 0.360620 -0.036562 0.367223 -0.030269 15 C 0.001133 -0.036319 0.369219 -0.025572 0.001518 16 H 0.000018 -0.000170 -0.005661 0.000506 -0.000009 17 H -0.000170 0.000018 -0.000137 -0.000009 0.000506 18 H -0.001858 -0.000157 0.000001 -0.000133 -0.002562 19 H 0.605968 -0.008683 -0.000157 0.004279 -0.036783 20 H -0.008683 0.605968 -0.001858 -0.036783 0.004279 21 H -0.000157 -0.001858 0.606830 -0.002562 -0.000133 22 H 0.004279 -0.036783 -0.002562 0.583397 -0.009863 23 H -0.036783 0.004279 -0.000133 -0.009863 0.583397 Mulliken charges: 1 1 C 0.211413 2 C 0.129725 3 C 0.129725 4 H 0.126466 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508717 9 O -0.508717 10 C -0.113997 11 C -0.113997 12 C -0.147984 13 C -0.276459 14 C -0.276459 15 C -0.147984 16 H 0.131078 17 H 0.131078 18 H 0.131865 19 H 0.135870 20 H 0.135870 21 H 0.131865 22 H 0.146875 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263126 3 C 0.263127 8 O -0.508717 9 O -0.508717 10 C 0.017080 11 C 0.017080 12 C -0.016118 13 C 0.006286 14 C 0.006286 15 C -0.016118 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0001 XXXZ= -5.4138 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065934209D+02 E-N=-2.515053720671D+03 KE= 4.960199762723D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C9H12O2|VRT114|24- Nov-2016|0||# opt freq b3lyp/6-31g(d) integral=grid=ultrafine||Title C ard Required||0,1|C,0.1480653103,0.2189019518,-0.0572874188|C,2.056611 6558,-0.55783294,-1.0956406293|C,2.056577061,0.995969126,-1.0954539622 |H,0.2448058835,0.2187757255,1.0381935849|H,2.1520180243,-0.9686088874 ,-2.1084057224|H,2.1519700366,1.4069929945,-2.1081196415|H,-0.91116537 5,0.2189108362,-0.3417343852|O,0.7682306593,1.3628062951,-0.609515009| O,0.7682844389,-0.9248446536,-0.6097820467|C,3.119783914,-0.4505548816 ,1.1523083719|C,3.1197520803,0.8881932776,1.1524713294|C,3.2246725445, 1.5135430612,-0.2190679403|C,4.5305262014,0.9970909633,-0.8922014104|C ,4.5305617736,-0.5588888603,-0.8923923369|C,3.2247331833,-1.0755657727 ,-0.2193832506|H,3.0503312605,-1.0590577106,2.049921597|H,3.0502706287 ,1.4964741524,2.0502327566|H,3.2056882631,2.6067857785,-0.1848682879|H ,4.59512512,1.387756823,-1.9157252974|H,4.5951762586,-0.9493004526,-1. 9160122755|H,3.2057997635,-2.1688176557,-0.1854495442|H,5.3954336227,- 0.950682585,-0.3486748575|H,5.3953788009,1.3887907143,-0.3483856239||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.142e-009|RMSF =2.642e-005|Dipole=0.6590154,0.0000117,0.0374467|Quadrupole=-0.6958968 ,-1.3341038,2.0300006,0.0001871,-1.4603467,-0.0004237|PG=C01 [X(C9H12O 2)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 8 minutes 37.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 13:56:43 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_b3lyp_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1480653103,0.2189019518,-0.0572874188 C,0,2.0566116558,-0.55783294,-1.0956406293 C,0,2.056577061,0.995969126,-1.0954539622 H,0,0.2448058835,0.2187757255,1.0381935849 H,0,2.1520180243,-0.9686088874,-2.1084057224 H,0,2.1519700366,1.4069929945,-2.1081196415 H,0,-0.911165375,0.2189108362,-0.3417343852 O,0,0.7682306593,1.3628062951,-0.609515009 O,0,0.7682844389,-0.9248446536,-0.6097820467 C,0,3.119783914,-0.4505548816,1.1523083719 C,0,3.1197520803,0.8881932776,1.1524713294 C,0,3.2246725445,1.5135430612,-0.2190679403 C,0,4.5305262014,0.9970909633,-0.8922014104 C,0,4.5305617736,-0.5588888603,-0.8923923369 C,0,3.2247331833,-1.0755657727,-0.2193832506 H,0,3.0503312605,-1.0590577106,2.049921597 H,0,3.0502706287,1.4964741524,2.0502327566 H,0,3.2056882631,2.6067857785,-0.1848682879 H,0,4.59512512,1.387756823,-1.9157252974 H,0,4.5951762586,-0.9493004526,-1.9160122755 H,0,3.2057997635,-2.1688176557,-0.1854495442 H,0,5.3954336227,-0.950682585,-0.3486748575 H,0,5.3953788009,1.3887907143,-0.3483856239 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4135 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5538 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.425 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.425 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3387 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.511 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5573 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.556 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5573 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0974 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0941 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0783 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.5275 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.5274 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.8077 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.8078 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.0348 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9964 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9215 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 109.5189 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.2746 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 109.3555 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 113.7504 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9964 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9215 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.5189 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.2745 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 109.3554 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 113.7506 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 108.7576 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 108.7576 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.4404 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 124.0474 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 121.5122 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.4404 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 124.0474 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 121.5122 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 108.8345 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 106.0767 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 109.7826 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 108.2598 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 112.5824 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 111.0691 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.3727 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 109.5385 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 109.2239 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.8462 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.98 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 106.8328 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.3727 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 110.98 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 109.5384 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 109.224 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 106.8328 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 108.8344 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 106.0767 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 109.7826 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 108.2598 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 112.5824 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 111.0691 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 99.5666 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -139.4507 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -21.4769 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -99.5668 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 139.4504 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 21.4767 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 116.0452 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -121.4962 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -116.0459 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0003 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 122.4582 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 121.4957 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -122.4588 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -12.8627 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -132.1243 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 106.809 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 54.2167 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -62.0679 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 177.8496 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) 177.2903 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 61.0057 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -59.0768 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -62.8133 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -179.0979 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 60.8196 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 12.8632 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 132.1249 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -106.8085 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -54.2164 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 62.0681 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -177.8493 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) -177.2899 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -61.0054 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 59.0771 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 62.8137 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 179.0982 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -60.8193 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 179.9499 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -179.9499 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) -57.1265 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 57.749 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -179.075 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) 122.8248 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -122.2997 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) 0.8762 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 57.1265 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -57.749 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 179.0751 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) -122.8248 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 122.2997 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) -0.8762 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) -61.9708 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) 59.7006 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) 176.3908 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 54.7008 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 176.3723 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -66.9375 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) 178.7879 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -59.5406 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 57.1496 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.8795 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.5732 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -120.8798 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) -0.0001 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 118.5471 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.573 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -118.5474 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) -0.0001 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) 61.9709 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -54.7006 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) -178.7878 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) -59.7005 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -176.3721 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 59.5408 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) -176.3907 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 66.9377 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -57.1494 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 0.148065 0.218902 -0.057287 2 6 0 2.056612 -0.557833 -1.095641 3 6 0 2.056577 0.995969 -1.095454 4 1 0 0.244806 0.218776 1.038194 5 1 0 2.152018 -0.968609 -2.108406 6 1 0 2.151970 1.406993 -2.108120 7 1 0 -0.911165 0.218911 -0.341734 8 8 0 0.768231 1.362806 -0.609515 9 8 0 0.768284 -0.924845 -0.609782 10 6 0 3.119784 -0.450555 1.152308 11 6 0 3.119752 0.888193 1.152471 12 6 0 3.224673 1.513543 -0.219068 13 6 0 4.530526 0.997091 -0.892201 14 6 0 4.530562 -0.558889 -0.892392 15 6 0 3.224733 -1.075566 -0.219383 16 1 0 3.050331 -1.059058 2.049922 17 1 0 3.050271 1.496474 2.050233 18 1 0 3.205688 2.606786 -0.184868 19 1 0 4.595125 1.387757 -1.915725 20 1 0 4.595176 -0.949300 -1.916012 21 1 0 3.205800 -2.168818 -0.185450 22 1 0 5.395434 -0.950683 -0.348675 23 1 0 5.395379 1.388791 -0.348386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.099744 2.904997 2.904995 0.000000 5 H 3.103723 1.097056 2.212408 3.866320 0.000000 6 H 3.103725 2.212408 1.097056 3.866319 2.375602 7 H 1.096759 3.159020 3.159020 1.800131 3.730204 8 O 1.413534 2.363281 1.424971 2.073095 3.097909 9 O 1.413534 1.424971 2.363282 2.073095 2.040222 10 C 3.277561 2.489000 2.876678 2.954069 3.440524 11 C 3.277558 2.876676 2.489001 2.954064 3.875247 12 C 3.341823 2.534432 1.549317 3.483782 3.298676 13 C 4.528645 2.929066 2.482285 4.764410 3.316690 14 C 4.528646 2.482285 2.929064 4.764413 2.702597 15 C 3.341827 1.549317 2.534432 3.483789 2.174986 16 H 3.807448 3.336655 3.886396 3.244599 4.255213 17 H 3.807444 3.886394 3.336657 3.244591 4.917089 18 H 3.881665 3.487792 2.178154 3.995660 4.194480 19 H 4.959471 3.301804 2.696399 5.386783 3.399758 20 H 4.959471 2.696399 3.301799 5.386785 2.450798 21 H 3.881671 2.178154 3.487792 3.995671 2.499743 22 H 5.384023 3.443838 3.936381 5.460769 3.690084 23 H 5.384021 3.936382 3.443838 5.460764 4.378857 6 7 8 9 10 6 H 0.000000 7 H 3.730208 0.000000 8 O 2.040221 2.049530 0.000000 9 O 3.097914 2.049531 2.287651 0.000000 10 C 3.875247 4.350736 3.452840 2.976485 0.000000 11 C 3.440524 4.350734 2.976492 3.452831 1.338748 12 C 2.174985 4.335467 2.491842 3.483136 2.397781 13 C 2.702593 5.524544 3.790584 4.234154 2.875047 14 C 3.316683 5.524544 4.234155 3.790583 2.486530 15 C 3.298673 4.335470 3.483140 2.491840 1.511023 16 H 4.917089 4.800696 4.259814 3.507103 1.086650 17 H 4.255214 4.800693 3.507112 4.259803 2.145232 18 H 2.499744 4.761831 2.769298 4.312065 3.338076 19 H 2.450794 5.844902 4.043752 4.658146 3.868960 20 H 3.399747 5.844901 4.658142 4.043753 3.440948 21 H 4.194477 4.761835 4.312069 2.769297 2.179317 22 H 4.378851 6.414140 5.179891 4.634582 2.771581 23 H 3.690081 6.414138 4.634583 5.179888 3.288405 11 12 13 14 15 11 C 0.000000 12 C 1.511023 0.000000 13 C 2.486529 1.557269 0.000000 14 C 2.875047 2.540411 1.555980 0.000000 15 C 2.397781 2.589109 2.540411 1.557268 0.000000 16 H 2.145233 3.434674 3.882630 3.331436 2.276056 17 H 1.086650 2.276056 3.331435 3.882631 3.434674 18 H 2.179317 1.093942 2.201507 3.503909 3.682563 19 H 3.440948 2.184630 1.097449 2.200184 3.289910 20 H 3.868960 3.289909 2.200184 1.097449 2.184630 21 H 3.338076 3.682563 3.503909 2.201507 1.093942 22 H 3.288409 3.286550 2.199388 1.094136 2.178131 23 H 2.771578 2.178130 1.094136 2.199388 3.286548 16 17 18 19 20 16 H 0.000000 17 H 2.555532 0.000000 18 H 4.296141 2.500525 0.000000 19 H 4.909139 4.257607 2.532278 0.000000 20 H 4.257608 4.909139 4.192050 2.337057 0.000000 21 H 2.500524 4.296141 4.775603 4.192052 2.532279 22 H 3.356265 4.152484 4.180598 2.926506 1.759818 23 H 4.152480 3.356263 2.510975 1.759818 2.926508 21 22 23 21 H 0.000000 22 H 2.510974 0.000000 23 H 4.180596 2.339473 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344553 -0.000001 0.282751 2 6 0 -0.440413 -0.776899 -0.763539 3 6 0 -0.440414 0.776903 -0.763535 4 1 0 -2.243200 0.000000 1.377815 5 1 0 -0.349282 -1.187796 -1.776649 6 1 0 -0.349278 1.187806 -1.776642 7 1 0 -3.404972 -0.000002 0.002768 8 8 0 -1.726694 1.143825 -0.272218 9 8 0 -1.726691 -1.143826 -0.272216 10 6 0 0.632219 -0.669381 1.479899 11 6 0 0.632217 0.669367 1.479905 12 6 0 0.731373 1.294554 0.107863 13 6 0 2.034369 0.777994 -0.570703 14 6 0 2.034371 -0.777985 -0.570712 15 6 0 0.731377 -1.294555 0.107851 16 1 0 0.566534 -1.277777 2.377869 17 1 0 0.566530 1.277755 2.377880 18 1 0 0.712557 2.387801 0.142014 19 1 0 2.094665 1.168539 -1.594536 20 1 0 2.094665 -1.168518 -1.594549 21 1 0 0.712563 -2.387802 0.141993 22 1 0 2.901516 -1.169734 -0.030596 23 1 0 2.901513 1.169739 -0.030581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065934209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise2_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709605 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-13 8.21D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.58D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639603 -0.059601 -0.059601 0.358833 0.006308 0.006308 2 C -0.059601 4.892629 0.331143 0.001235 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.001235 -0.034799 0.365725 4 H 0.358833 0.001235 0.001235 0.673621 -0.000527 -0.000527 5 H 0.006308 0.365725 -0.034799 -0.000527 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 -0.000527 -0.005568 0.627300 7 H 0.364983 0.003252 0.003252 -0.069858 0.000260 0.000260 8 O 0.264797 -0.036360 0.246286 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.049626 -0.041649 0.002296 10 C 0.001171 -0.026687 -0.028432 0.001422 0.005960 0.000872 11 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 12 C 0.000408 -0.048107 0.343219 0.002649 0.002838 -0.064675 13 C -0.000047 -0.016249 -0.033794 -0.000086 0.000491 0.000160 14 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 15 C 0.000408 0.343219 -0.048107 0.002649 -0.064674 0.002838 16 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 17 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 18 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 19 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 20 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 21 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 22 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 23 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.001171 0.001171 0.000408 2 C 0.003252 -0.036360 0.246286 -0.026687 -0.028431 -0.048107 3 C 0.003252 0.246286 -0.036360 -0.028432 -0.026687 0.343219 4 H -0.069858 -0.049626 -0.049626 0.001422 0.001422 0.002649 5 H 0.000260 0.002296 -0.041649 0.005960 0.000872 0.002838 6 H 0.000260 -0.041649 0.002296 0.000872 0.005960 -0.064675 7 H 0.627352 -0.034085 -0.034085 0.000368 0.000368 -0.000444 8 O -0.034085 8.247639 -0.048661 -0.000935 0.005344 -0.049861 9 O -0.034085 -0.048661 8.247639 0.005344 -0.000935 0.000024 10 C 0.000368 -0.000935 0.005344 4.941697 0.664726 -0.045469 11 C 0.000368 0.005344 -0.000935 0.664726 4.941697 0.360505 12 C -0.000444 -0.049861 0.000024 -0.045469 0.360505 5.082384 13 C 0.000014 0.002811 0.000215 -0.030771 -0.029883 0.327552 14 C 0.000014 0.000215 0.002811 -0.029883 -0.030771 -0.043914 15 C -0.000444 0.000024 -0.049862 0.360505 -0.045469 0.008009 16 H -0.000003 -0.000027 0.000132 0.367828 -0.047095 0.005446 17 H -0.000003 0.000132 -0.000027 -0.047095 0.367828 -0.042708 18 H -0.000004 0.000432 -0.000065 0.006232 -0.036686 0.369219 19 H 0.000000 0.000069 0.000001 0.000968 0.005205 -0.036319 20 H 0.000000 0.000001 0.000069 0.005205 0.000968 0.001133 21 H -0.000004 -0.000065 0.000432 -0.036686 0.006232 0.000148 22 H 0.000000 0.000001 -0.000061 -0.004543 0.002201 0.001518 23 H 0.000000 -0.000061 0.000001 0.002201 -0.004543 -0.025572 13 14 15 16 17 18 1 C -0.000047 -0.000047 0.000408 -0.000082 -0.000082 -0.000365 2 C -0.016249 -0.033795 0.343219 0.002309 0.000063 0.005480 3 C -0.033794 -0.016249 -0.048107 0.000063 0.002309 -0.037270 4 H -0.000086 -0.000086 0.002649 0.000313 0.000313 0.000090 5 H 0.000491 0.000160 -0.064674 -0.000173 0.000019 -0.000193 6 H 0.000160 0.000491 0.002838 0.000019 -0.000173 -0.003932 7 H 0.000014 0.000014 -0.000444 -0.000003 -0.000003 -0.000004 8 O 0.002811 0.000215 0.000024 -0.000027 0.000132 0.000432 9 O 0.000215 0.002811 -0.049862 0.000132 -0.000027 -0.000065 10 C -0.030771 -0.029883 0.360505 0.367828 -0.047095 0.006232 11 C -0.029883 -0.030771 -0.045469 -0.047095 0.367828 -0.036686 12 C 0.327552 -0.043914 0.008009 0.005446 -0.042708 0.369219 13 C 5.111681 0.351543 -0.043914 -0.000116 0.003026 -0.036562 14 C 0.351543 5.111681 0.327552 0.003026 -0.000116 0.005288 15 C -0.043914 0.327552 5.082383 -0.042708 0.005446 0.000148 16 H -0.000116 0.003026 -0.042708 0.592201 -0.006758 -0.000137 17 H 0.003026 -0.000116 0.005446 -0.006758 0.592201 -0.005661 18 H -0.036562 0.005288 0.000148 -0.000137 -0.005661 0.606830 19 H 0.360620 -0.032473 0.001133 0.000018 -0.000170 -0.001858 20 H -0.032473 0.360620 -0.036319 -0.000170 0.000018 -0.000157 21 H 0.005288 -0.036562 0.369219 -0.005661 -0.000137 0.000001 22 H -0.030269 0.367223 -0.025572 0.000506 -0.000009 -0.000133 23 H 0.367223 -0.030269 0.001518 -0.000009 0.000506 -0.002562 19 20 21 22 23 1 C -0.000008 -0.000008 -0.000365 0.000002 0.000002 2 C 0.001435 -0.005205 -0.037270 0.003783 0.000220 3 C -0.005205 0.001435 0.005480 0.000220 0.003783 4 H -0.000003 -0.000003 0.000090 0.000001 0.000001 5 H -0.000441 0.006535 -0.003932 -0.000230 0.000020 6 H 0.006535 -0.000441 -0.000193 0.000020 -0.000230 7 H 0.000000 0.000000 -0.000004 0.000000 0.000000 8 O 0.000069 0.000001 -0.000065 0.000001 -0.000061 9 O 0.000001 0.000069 0.000432 -0.000061 0.000001 10 C 0.000968 0.005205 -0.036686 -0.004543 0.002201 11 C 0.005205 0.000968 0.006232 0.002201 -0.004543 12 C -0.036319 0.001133 0.000148 0.001518 -0.025572 13 C 0.360620 -0.032473 0.005288 -0.030269 0.367223 14 C -0.032473 0.360620 -0.036562 0.367223 -0.030269 15 C 0.001133 -0.036319 0.369219 -0.025572 0.001518 16 H 0.000018 -0.000170 -0.005661 0.000506 -0.000009 17 H -0.000170 0.000018 -0.000137 -0.000009 0.000506 18 H -0.001858 -0.000157 0.000001 -0.000133 -0.002562 19 H 0.605968 -0.008683 -0.000157 0.004279 -0.036783 20 H -0.008683 0.605968 -0.001858 -0.036783 0.004279 21 H -0.000157 -0.001858 0.606830 -0.002562 -0.000133 22 H 0.004279 -0.036783 -0.002562 0.583397 -0.009863 23 H -0.036783 0.004279 -0.000133 -0.009863 0.583397 Mulliken charges: 1 1 C 0.211413 2 C 0.129724 3 C 0.129725 4 H 0.126466 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508717 9 O -0.508717 10 C -0.113997 11 C -0.113998 12 C -0.147983 13 C -0.276459 14 C -0.276459 15 C -0.147983 16 H 0.131078 17 H 0.131078 18 H 0.131865 19 H 0.135870 20 H 0.135870 21 H 0.131865 22 H 0.146875 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263126 3 C 0.263126 8 O -0.508717 9 O -0.508717 10 C 0.017081 11 C 0.017080 12 C -0.016118 13 C 0.006286 14 C 0.006286 15 C -0.016118 APT charges: 1 1 C 0.839485 2 C 0.434932 3 C 0.434933 4 H -0.093063 5 H -0.070862 6 H -0.070861 7 H -0.079992 8 O -0.688287 9 O -0.688287 10 C -0.035100 11 C -0.035101 12 C 0.049085 13 C 0.091032 14 C 0.091032 15 C 0.049086 16 H 0.011830 17 H 0.011830 18 H -0.043183 19 H -0.042335 20 H -0.042335 21 H -0.043183 22 H -0.040329 23 H -0.040329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.666430 2 C 0.364071 3 C 0.364072 8 O -0.688287 9 O -0.688287 10 C -0.023270 11 C -0.023271 12 C 0.005902 13 C 0.008369 14 C 0.008369 15 C 0.005903 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0001 XXXZ= -5.4138 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065934209D+02 E-N=-2.515053718141D+03 KE= 4.960199753915D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8996 -0.0009 -0.0007 0.0006 8.7635 9.6994 Low frequencies --- 82.0106 179.8694 221.6551 Diagonal vibrational polarizability: 11.8386715 3.6652675 7.4610923 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 -- 82.0104 179.8648 221.6546 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 2 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 3 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 4 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 5 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 6 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 7 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 8 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 9 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 10 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 11 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 12 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 13 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 14 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 15 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 16 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 17 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 18 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 19 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 20 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 21 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 22 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 23 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 4 5 6 A A A Frequencies -- 223.0794 340.8098 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 0.02 2 6 0.00 0.00 -0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 3 6 0.00 0.00 -0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 4 1 -0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 0.02 5 1 -0.14 -0.01 -0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 6 1 -0.14 0.01 -0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 7 1 0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 0.02 8 8 0.10 0.02 0.20 0.21 0.04 0.10 -0.07 0.00 0.01 9 8 0.10 -0.02 0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 10 6 -0.20 0.00 -0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 11 6 -0.20 0.00 -0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 12 6 0.02 0.00 -0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 13 6 0.09 0.00 0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 14 6 0.09 0.00 0.04 0.04 0.16 0.04 0.09 0.00 0.13 15 6 0.02 0.00 -0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 16 1 -0.44 0.00 -0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 17 1 -0.44 0.00 -0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 18 1 0.02 0.00 -0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 19 1 0.21 0.00 0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 20 1 0.21 0.00 0.05 0.16 0.12 0.06 0.34 0.00 0.15 21 1 0.02 0.00 -0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 22 1 0.02 0.00 0.14 0.04 0.26 0.12 -0.05 0.00 0.35 23 1 0.02 0.00 0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 7 8 9 A A A Frequencies -- 408.3574 482.8102 568.3991 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 -0.04 0.00 0.00 0.00 2 6 0.08 0.07 0.05 0.03 0.00 -0.10 -0.09 -0.04 -0.08 3 6 -0.08 0.07 -0.05 0.03 0.00 -0.10 0.09 -0.04 0.08 4 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 5 1 0.15 0.04 0.06 0.04 -0.04 -0.09 -0.21 0.03 -0.12 6 1 -0.15 0.04 -0.06 0.04 0.04 -0.09 0.21 0.03 0.12 7 1 0.00 -0.02 0.00 0.14 0.00 -0.15 0.00 0.13 0.00 8 8 -0.05 0.10 0.06 0.16 0.01 0.05 0.10 -0.07 -0.03 9 8 0.05 0.10 -0.06 0.16 -0.01 0.05 -0.10 -0.07 0.03 10 6 0.26 -0.03 0.05 0.03 0.00 0.00 0.14 0.16 -0.14 11 6 -0.26 -0.03 -0.05 0.03 0.00 0.00 -0.14 0.16 0.14 12 6 -0.13 -0.05 -0.05 -0.15 0.02 -0.01 0.03 0.05 0.16 13 6 -0.09 -0.12 0.01 -0.19 0.01 0.07 -0.04 -0.08 0.04 14 6 0.09 -0.12 -0.01 -0.19 -0.01 0.07 0.04 -0.08 -0.04 15 6 0.13 -0.05 0.05 -0.15 -0.02 -0.01 -0.03 0.05 -0.16 16 1 0.52 0.00 0.09 0.49 0.00 0.03 0.29 0.03 -0.22 17 1 -0.52 0.00 -0.09 0.49 0.00 0.03 -0.29 0.03 0.22 18 1 -0.01 -0.05 -0.04 -0.22 0.01 -0.01 0.06 0.06 -0.05 19 1 -0.05 -0.12 0.02 -0.14 -0.02 0.06 -0.30 -0.09 0.03 20 1 0.05 -0.12 -0.02 -0.14 0.02 0.06 0.30 -0.09 -0.03 21 1 0.01 -0.05 0.04 -0.22 -0.01 -0.01 -0.06 0.06 0.05 22 1 0.15 -0.06 -0.06 -0.18 0.02 0.08 -0.10 -0.07 0.19 23 1 -0.15 -0.06 0.06 -0.18 -0.02 0.08 0.10 -0.07 -0.19 10 11 12 A A A Frequencies -- 641.3401 652.8395 733.9167 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 2 6 0.08 -0.05 0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 3 6 0.08 0.05 0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 4 1 0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 5 1 0.07 0.17 0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 6 1 0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 8 8 -0.01 -0.01 -0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 9 8 -0.01 0.01 -0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 10 6 0.04 -0.01 -0.23 0.16 -0.10 0.07 0.13 0.00 0.03 11 6 0.04 0.01 -0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 12 6 0.02 0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 13 6 -0.12 0.04 0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 14 6 -0.12 -0.04 0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 15 6 0.02 -0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 16 1 -0.23 0.22 -0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 17 1 -0.23 -0.22 -0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 18 1 0.06 0.30 0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 19 1 0.04 -0.03 0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 20 1 0.04 0.03 0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 21 1 0.06 -0.30 0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 22 1 -0.09 0.09 0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 23 1 -0.09 -0.09 0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 13 14 15 A A A Frequencies -- 744.3318 791.6771 812.5845 Red. masses -- 7.1263 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4204 6.3662 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 2 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 3 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 4 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 5 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 6 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 7 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 8 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 9 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 10 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 11 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 12 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 13 6 0.06 0.00 -0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 14 6 0.06 0.00 -0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 15 6 0.02 -0.05 0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 16 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 17 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 18 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 19 1 0.01 -0.01 -0.03 0.31 0.24 0.05 -0.06 0.03 0.09 20 1 0.01 0.01 -0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 21 1 0.13 -0.05 0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 22 1 0.08 -0.02 -0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 23 1 0.08 0.02 -0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 16 17 18 A A A Frequencies -- 834.7065 859.3930 865.8227 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 2 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 3 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 4 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 5 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 6 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 7 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 8 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 9 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 10 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 11 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 12 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 13 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 14 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 15 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 16 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 17 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 18 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 19 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 20 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 21 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 22 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 23 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 19 20 21 A A A Frequencies -- 916.2199 959.8031 971.3718 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2340 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 2 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 4 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 6 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 7 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 9 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 10 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 11 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 12 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 13 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 14 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 15 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 16 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 17 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 18 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 19 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 20 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 21 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 22 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 23 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 22 23 24 A A A Frequencies -- 997.5411 999.6184 1003.2429 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1178 9.9739 3.6463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 -0.07 0.00 2 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 -0.02 -0.02 -0.01 3 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 0.02 -0.02 0.01 4 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 -0.03 0.00 5 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 -0.13 -0.05 -0.01 6 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 0.13 -0.05 0.01 7 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 -0.11 0.00 8 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 0.02 0.04 -0.01 9 8 0.05 -0.11 -0.04 0.05 0.15 0.01 -0.02 0.04 0.01 10 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 -0.06 -0.01 0.13 11 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.06 -0.01 -0.13 12 6 0.05 0.05 0.02 -0.07 -0.01 0.02 -0.09 0.08 0.08 13 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 0.04 -0.05 0.05 14 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 -0.04 -0.05 -0.05 15 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 0.09 0.08 -0.08 16 1 0.08 0.05 0.11 -0.07 0.04 0.00 0.10 0.17 0.26 17 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 -0.10 0.17 -0.26 18 1 0.17 0.05 0.12 0.17 0.00 0.14 -0.32 0.07 0.27 19 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 -0.12 -0.14 0.01 20 1 0.25 0.02 -0.08 0.07 0.16 -0.05 0.12 -0.14 -0.01 21 1 -0.17 0.05 -0.12 0.17 0.00 0.14 0.32 0.07 -0.27 22 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 -0.22 -0.14 0.17 23 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 0.22 -0.14 -0.17 25 26 27 A A A Frequencies -- 1035.0224 1050.6227 1055.8834 Red. masses -- 3.8594 2.7359 2.4469 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1389 8.9899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 2 6 0.10 0.11 0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 3 6 -0.10 0.11 -0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 4 1 0.00 0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 5 1 0.11 0.27 0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 6 1 -0.11 0.27 -0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 7 1 0.00 0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 8 8 0.04 -0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 9 8 -0.04 -0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 10 6 -0.03 0.09 -0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 11 6 0.03 0.09 0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 12 6 -0.10 -0.21 0.05 0.16 0.00 0.02 -0.04 0.05 0.12 13 6 0.14 0.03 -0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 14 6 -0.14 0.03 0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 15 6 0.10 -0.21 -0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 16 1 0.04 0.18 -0.01 0.13 0.02 0.02 -0.04 0.26 0.10 17 1 -0.04 0.18 0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 18 1 -0.26 -0.22 0.16 0.14 0.00 0.06 -0.15 0.04 0.12 19 1 -0.05 -0.02 -0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 20 1 0.05 -0.02 0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 21 1 0.26 -0.22 -0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 22 1 -0.25 -0.01 0.15 0.06 0.07 0.01 0.21 0.45 -0.08 23 1 0.25 -0.01 -0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 28 29 30 A A A Frequencies -- 1108.6959 1114.8394 1140.4474 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0135 0.1838 165.7666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 0.24 2 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 -0.10 -0.05 0.03 3 6 -0.37 -0.03 0.19 0.02 0.03 0.05 -0.10 0.05 0.03 4 1 0.00 0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 0.27 5 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 0.22 -0.08 6 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 -0.22 -0.08 7 1 0.00 0.12 0.00 0.00 0.07 0.00 0.09 0.00 -0.34 8 8 0.18 0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 -0.11 9 8 -0.18 0.08 0.11 0.00 0.00 0.02 0.11 -0.05 -0.11 10 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.00 0.00 11 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 0.01 0.00 0.00 12 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 -0.03 0.00 0.00 13 6 0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 14 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 15 6 -0.06 0.02 0.01 0.03 0.01 0.11 -0.03 0.00 0.00 16 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 -0.02 -0.03 -0.02 17 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 -0.02 0.03 -0.02 18 1 0.25 0.02 0.03 -0.17 0.02 -0.44 0.23 0.00 0.19 19 1 0.00 0.05 0.01 -0.26 -0.10 0.05 0.03 -0.02 -0.02 20 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 0.03 0.02 -0.02 21 1 -0.25 0.02 -0.03 0.17 0.02 0.44 0.23 0.00 0.19 22 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 -0.07 -0.14 0.03 23 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 -0.07 0.14 0.03 31 32 33 A A A Frequencies -- 1152.8564 1175.9752 1195.8840 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5709 14.4132 112.9341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 3 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 4 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 5 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 6 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 7 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 8 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 9 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 10 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 11 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 12 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 13 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 14 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 15 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 16 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 17 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 18 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 19 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 20 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 21 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 22 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 23 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 34 35 36 A A A Frequencies -- 1212.2292 1223.0175 1262.4155 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 4 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 5 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 0.10 0.17 -0.03 6 1 -0.02 0.02 0.01 0.01 0.09 0.03 -0.10 0.17 0.03 7 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 8 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 9 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 10 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 13 6 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 14 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 0.04 15 6 0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 16 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 17 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 18 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 19 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 0.08 20 1 0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 -0.08 21 1 -0.21 0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 22 1 -0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 23 1 -0.10 0.06 0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 37 38 39 A A A Frequencies -- 1271.8328 1284.1741 1326.5227 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 3 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 4 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 5 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 6 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 7 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 9 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 10 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 11 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 12 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 13 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 14 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 15 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 16 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 17 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 18 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 19 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 20 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 21 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 22 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 23 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1344.2446 1357.9276 1359.2485 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 3 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 4 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 5 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 6 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 7 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 8 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 9 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 10 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 11 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 12 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 13 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 14 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 15 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 16 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 17 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 18 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 19 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 20 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 21 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 22 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 23 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 43 44 45 A A A Frequencies -- 1369.1222 1377.1701 1416.8260 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 3 6 0.05 0.00 0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 4 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 1 0.53 0.02 0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 6 1 -0.53 0.02 -0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 7 1 0.00 -0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 8 8 0.03 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 9 8 -0.03 0.02 0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 10 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 11 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 12 6 -0.01 0.02 0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 13 6 0.02 -0.02 -0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 14 6 -0.02 -0.02 0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 15 6 0.01 0.02 -0.02 0.06 0.00 0.02 -0.01 0.04 0.11 16 1 -0.02 0.31 0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 17 1 0.02 0.31 -0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 18 1 -0.01 0.02 -0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 19 1 -0.04 0.05 0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 20 1 0.04 0.05 -0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 21 1 0.01 0.02 0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 22 1 0.07 0.11 -0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 23 1 -0.07 0.11 0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 46 47 48 A A A Frequencies -- 1429.9325 1457.1110 1517.7670 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 3 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 4 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 5 1 0.35 -0.18 0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 6 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 7 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 8 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 9 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 10 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 13 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 14 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 15 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 16 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 17 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 18 1 0.00 -0.04 -0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 19 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 20 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 21 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 22 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 23 1 0.01 -0.07 0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 49 50 51 A A A Frequencies -- 1536.8570 1580.6859 1693.7287 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5879 1.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 4 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 5 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 6 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 7 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 18 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 19 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 20 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 21 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 22 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 23 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 52 53 54 A A A Frequencies -- 3017.0856 3042.4315 3046.0048 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7854 1.1447 32.8110 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 4 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 6 1 0.00 -0.01 0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 7 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 14 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 19 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 20 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 22 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 23 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 55 56 57 A A A Frequencies -- 3055.9070 3061.7903 3075.8318 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0173 102.5469 88.4867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 2 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 3 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 4 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 5 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 6 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 7 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 8 8 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 6 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 14 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 19 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 20 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 21 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 22 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 23 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 58 59 60 A A A Frequencies -- 3093.4931 3098.4094 3100.0047 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4460 68.4000 10.5898 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 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 -0.04 -0.10 6 1 0.00 0.01 -0.03 0.00 -0.02 0.05 0.00 0.04 -0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 8 8 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 6 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 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 13 6 0.04 0.01 0.04 0.02 0.01 0.02 0.00 0.00 0.01 14 6 -0.04 0.01 -0.04 -0.02 0.01 -0.02 0.00 0.00 0.01 15 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 16 1 0.00 -0.01 0.02 0.00 0.03 -0.04 0.00 0.03 -0.03 17 1 0.00 -0.01 -0.02 0.00 0.03 0.04 0.00 -0.03 -0.03 18 1 0.00 0.30 0.01 0.01 -0.63 -0.02 -0.01 0.68 0.02 19 1 0.02 0.08 -0.22 0.00 0.02 -0.05 0.01 0.04 -0.12 20 1 -0.02 0.08 0.22 0.00 0.02 0.05 0.01 -0.04 -0.12 21 1 0.00 0.30 -0.01 -0.01 -0.63 0.02 -0.01 -0.68 0.02 22 1 0.47 -0.21 0.30 0.24 -0.10 0.15 -0.03 0.01 -0.02 23 1 -0.47 -0.21 -0.30 -0.24 -0.10 -0.15 -0.03 -0.01 -0.02 61 62 63 A A A Frequencies -- 3113.2509 3185.5510 3207.6972 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 11 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 17 1 0.00 0.01 0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 18 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 19 1 0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 22 1 -0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378481552.737231703.80716 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50110 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.21 4479.27 4583.29 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150369D-76 -76.822841 -176.891129 Total V=0 0.147908D+16 15.169992 34.930197 Vib (Bot) 0.372525D-90 -90.428845 -208.220111 Vib (Bot) 1 0.251040D+01 0.399743 0.920441 Vib (Bot) 2 0.111673D+01 0.047948 0.110404 Vib (Bot) 3 0.891775D+00 -0.049744 -0.114541 Vib (Bot) 4 0.885545D+00 -0.052789 -0.121552 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366427D+02 1.563988 3.601215 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172355D+01 0.236425 0.544388 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 Vib (V=0) 4 0.151695D+01 0.180972 0.416703 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005968 -0.000000075 -0.000061245 2 6 0.000054584 0.000080613 -0.000013920 3 6 0.000054583 -0.000080666 -0.000014018 4 1 -0.000010331 0.000000030 -0.000002645 5 1 0.000007959 0.000006584 0.000004921 6 1 0.000007944 -0.000006610 0.000004891 7 1 -0.000015404 -0.000000023 0.000024328 8 8 -0.000044737 -0.000011951 0.000043095 9 8 -0.000044814 0.000012052 0.000042952 10 6 -0.000001042 0.000042581 0.000020839 11 6 -0.000001080 -0.000042655 0.000020883 12 6 -0.000002093 0.000023980 -0.000057525 13 6 0.000011432 0.000031276 0.000011022 14 6 0.000011456 -0.000031264 0.000010976 15 6 -0.000002174 -0.000023925 -0.000057426 16 1 -0.000001190 -0.000010602 0.000005261 17 1 -0.000001188 0.000010636 0.000005277 18 1 -0.000002329 -0.000014756 0.000005210 19 1 -0.000003106 -0.000002544 0.000004370 20 1 -0.000003104 0.000002543 0.000004373 21 1 -0.000002313 0.000014769 0.000005198 22 1 -0.000009515 0.000003087 -0.000003405 23 1 -0.000009504 -0.000003080 -0.000003412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080666 RMS 0.000026417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065190 RMS 0.000011340 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014900 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R2 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R3 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R4 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R5 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R6 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R7 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R8 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R10 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R18 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R19 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R23 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R24 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R25 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 A1 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A2 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A3 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A4 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A5 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A6 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A7 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A8 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A9 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A10 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A11 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A12 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A13 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A14 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A15 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A16 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A17 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A18 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A19 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A20 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A21 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A22 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A23 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A24 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A25 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A26 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A29 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A30 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A31 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A32 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A35 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A36 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A37 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A38 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A39 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A43 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A44 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A45 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A46 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A47 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A48 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A49 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A50 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 D1 1.73776 0.00000 0.00000 0.00062 0.00062 1.73839 D2 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43351 D3 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D4 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D5 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D6 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D9 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D10 -2.02538 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 2.13730 0.00000 0.00000 -0.00005 -0.00005 2.13724 D13 2.12050 0.00000 0.00000 0.00002 0.00002 2.12052 D14 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22450 0.00000 0.00000 0.00039 0.00039 -0.22410 D17 -2.30600 0.00001 0.00000 0.00038 0.00038 -2.30562 D18 1.86417 0.00001 0.00000 0.00046 0.00046 1.86462 D19 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D20 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D21 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D22 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D23 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D24 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D25 -1.09630 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D26 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D27 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D28 0.22451 0.00000 0.00000 -0.00040 -0.00040 0.22410 D29 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D30 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D31 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D32 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D33 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D34 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D35 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D36 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D37 1.09631 0.00000 0.00000 0.00002 0.00002 1.09633 D38 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D39 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D42 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D45 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D46 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D47 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D48 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D49 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D50 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D51 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D52 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D53 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D54 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D55 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D56 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D57 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D58 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D59 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D60 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D61 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D62 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D63 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D64 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D67 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D68 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D71 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D72 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D75 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D76 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D77 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D78 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D79 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D80 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D81 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D82 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.870983D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,12) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3387 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0867 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0939 -DE/DX = 0.0 ! ! R19 R(13,14) 1.556 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0974 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0941 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5573 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0974 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0941 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0939 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5275 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5274 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8077 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8078 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0348 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,15) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2746 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,15) 113.7504 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.3554 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.7506 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4404 -DE/DX = 0.0 ! ! A22 A(11,10,16) 124.0474 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.5122 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4404 -DE/DX = 0.0 ! ! A25 A(10,11,17) 124.0474 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.5122 -DE/DX = 0.0 ! ! A27 A(3,12,11) 108.8345 -DE/DX = 0.0 ! ! A28 A(3,12,13) 106.0767 -DE/DX = 0.0 ! ! A29 A(3,12,18) 109.7826 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.2598 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.5824 -DE/DX = 0.0 ! ! A32 A(13,12,18) 111.0691 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.3727 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.5385 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.2239 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.8462 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.98 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.8328 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.3727 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.5384 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.224 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.8328 -DE/DX = 0.0 ! ! A45 A(2,15,10) 108.8344 -DE/DX = 0.0 ! ! A46 A(2,15,14) 106.0767 -DE/DX = 0.0 ! ! A47 A(2,15,21) 109.7826 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.2598 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.5824 -DE/DX = 0.0 ! ! A50 A(14,15,21) 111.0691 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5666 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4507 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4769 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5668 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4504 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4767 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0003 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0452 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -121.4962 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0459 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0003 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.4582 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 121.4957 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -122.4588 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) -0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.8627 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1243 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 106.809 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 54.2167 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -62.0679 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 177.8496 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) 177.2903 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 61.0057 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -59.0768 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -62.8133 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -179.0979 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 60.8196 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.8632 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1249 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -106.8085 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -54.2164 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 62.0681 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -177.8493 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -177.2899 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -61.0054 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 59.0771 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 62.8137 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 179.0982 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -60.8193 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.9499 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.9499 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -57.1265 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.749 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -179.075 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 122.8248 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -122.2997 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 0.8762 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 57.1265 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.749 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 179.0751 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -122.8248 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 122.2997 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -0.8762 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -61.9708 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 59.7006 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 176.3908 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7008 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 176.3723 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.9375 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.7879 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.5406 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 57.1496 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0001 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.8795 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.5732 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.8798 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) -0.0001 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 118.5471 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.573 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -118.5474 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) -0.0001 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 61.9709 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.7006 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.7878 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -59.7005 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -176.3721 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.5408 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -176.3907 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.9377 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -57.1494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C9H12O2|VRT114|24- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.1480653103,0.2189019518,-0.05 72874188|C,2.0566116558,-0.55783294,-1.0956406293|C,2.056577061,0.9959 69126,-1.0954539622|H,0.2448058835,0.2187757255,1.0381935849|H,2.15201 80243,-0.9686088874,-2.1084057224|H,2.1519700366,1.4069929945,-2.10811 96415|H,-0.911165375,0.2189108362,-0.3417343852|O,0.7682306593,1.36280 62951,-0.609515009|O,0.7682844389,-0.9248446536,-0.6097820467|C,3.1197 83914,-0.4505548816,1.1523083719|C,3.1197520803,0.8881932776,1.1524713 294|C,3.2246725445,1.5135430612,-0.2190679403|C,4.5305262014,0.9970909 633,-0.8922014104|C,4.5305617736,-0.5588888603,-0.8923923369|C,3.22473 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WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 13 minutes 8.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:09:51 2016.