Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6360. 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 18-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27864 -0.26314 -0.00344 C 0.15587 -0.89402 -1.37461 C 1.59459 -0.79285 0.63177 C 1.59393 -2.33937 0.63134 C 0.1551 -2.23527 -1.37528 H 2.45605 -0.41037 0.05606 H 1.71096 -0.401 1.65591 H 1.70922 -2.73176 1.65549 H 2.45558 -2.72232 0.05635 H 0.07857 -0.25461 -2.23927 H 0.07726 -2.87368 -2.24065 C 0.27791 -2.86783 -0.00489 C -0.87385 -2.34517 0.89676 C -0.87349 -0.78652 0.89749 O -2.169 -2.71748 0.37765 O -2.16835 -0.41329 0.37835 C -2.77142 -1.56503 -0.2408 H 0.2609 -3.97384 -0.05137 H 0.26206 0.84293 -0.04851 H -0.85086 -0.33282 1.90597 H -0.85099 -2.79999 1.90476 H -3.83439 -1.5649 0.03501 H -2.5527 -1.56475 -1.31784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,3) 1.5543 estimate D2E/DX2 ! ! R3 R(1,14) 1.5534 estimate D2E/DX2 ! ! R4 R(1,19) 1.1071 estimate D2E/DX2 ! ! R5 R(2,5) 1.3412 estimate D2E/DX2 ! ! R6 R(2,10) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5465 estimate D2E/DX2 ! ! R8 R(3,6) 1.1045 estimate D2E/DX2 ! ! R9 R(3,7) 1.1027 estimate D2E/DX2 ! ! R10 R(4,8) 1.1028 estimate D2E/DX2 ! ! R11 R(4,9) 1.1044 estimate D2E/DX2 ! ! R12 R(4,12) 1.5543 estimate D2E/DX2 ! ! R13 R(5,11) 1.0782 estimate D2E/DX2 ! ! R14 R(5,12) 1.5143 estimate D2E/DX2 ! ! R15 R(12,13) 1.5533 estimate D2E/DX2 ! ! R16 R(12,18) 1.1071 estimate D2E/DX2 ! ! R17 R(13,14) 1.5587 estimate D2E/DX2 ! ! R18 R(13,15) 1.4441 estimate D2E/DX2 ! ! R19 R(13,21) 1.1061 estimate D2E/DX2 ! ! R20 R(14,16) 1.4441 estimate D2E/DX2 ! ! R21 R(14,20) 1.1061 estimate D2E/DX2 ! ! R22 R(15,17) 1.44 estimate D2E/DX2 ! ! R23 R(16,17) 1.44 estimate D2E/DX2 ! ! R24 R(17,22) 1.0982 estimate D2E/DX2 ! ! R25 R(17,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.2597 estimate D2E/DX2 ! ! A2 A(2,1,14) 108.9446 estimate D2E/DX2 ! ! A3 A(2,1,19) 112.2188 estimate D2E/DX2 ! ! A4 A(3,1,14) 106.0273 estimate D2E/DX2 ! ! A5 A(3,1,19) 111.7037 estimate D2E/DX2 ! ! A6 A(14,1,19) 110.4331 estimate D2E/DX2 ! ! A7 A(1,2,5) 114.6518 estimate D2E/DX2 ! ! A8 A(1,2,10) 119.0054 estimate D2E/DX2 ! ! A9 A(5,2,10) 126.3427 estimate D2E/DX2 ! ! A10 A(1,3,4) 109.8973 estimate D2E/DX2 ! ! A11 A(1,3,6) 109.2276 estimate D2E/DX2 ! ! A12 A(1,3,7) 110.3531 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.2728 estimate D2E/DX2 ! ! A14 A(4,3,7) 110.8339 estimate D2E/DX2 ! ! A15 A(6,3,7) 106.1854 estimate D2E/DX2 ! ! A16 A(3,4,8) 110.8251 estimate D2E/DX2 ! ! A17 A(3,4,9) 110.2767 estimate D2E/DX2 ! ! A18 A(3,4,12) 109.905 estimate D2E/DX2 ! ! A19 A(8,4,9) 106.1749 estimate D2E/DX2 ! ! A20 A(8,4,12) 110.3456 estimate D2E/DX2 ! ! A21 A(9,4,12) 109.2426 estimate D2E/DX2 ! ! A22 A(2,5,11) 126.3382 estimate D2E/DX2 ! ! A23 A(2,5,12) 114.6595 estimate D2E/DX2 ! ! A24 A(11,5,12) 119.0023 estimate D2E/DX2 ! ! A25 A(4,12,5) 107.2817 estimate D2E/DX2 ! ! A26 A(4,12,13) 106.0096 estimate D2E/DX2 ! ! A27 A(4,12,18) 111.7061 estimate D2E/DX2 ! ! A28 A(5,12,13) 108.9423 estimate D2E/DX2 ! ! A29 A(5,12,18) 112.2137 estimate D2E/DX2 ! ! A30 A(13,12,18) 110.4335 estimate D2E/DX2 ! ! A31 A(12,13,14) 109.669 estimate D2E/DX2 ! ! A32 A(12,13,15) 111.691 estimate D2E/DX2 ! ! A33 A(12,13,21) 112.044 estimate D2E/DX2 ! ! A34 A(14,13,15) 104.9621 estimate D2E/DX2 ! ! A35 A(14,13,21) 114.2525 estimate D2E/DX2 ! ! A36 A(15,13,21) 103.8928 estimate D2E/DX2 ! ! A37 A(1,14,13) 109.6837 estimate D2E/DX2 ! ! A38 A(1,14,16) 111.682 estimate D2E/DX2 ! ! A39 A(1,14,20) 112.0508 estimate D2E/DX2 ! ! A40 A(13,14,16) 104.9559 estimate D2E/DX2 ! ! A41 A(13,14,20) 114.2437 estimate D2E/DX2 ! ! A42 A(16,14,20) 103.8929 estimate D2E/DX2 ! ! A43 A(13,15,17) 108.8596 estimate D2E/DX2 ! ! A44 A(14,16,17) 108.8671 estimate D2E/DX2 ! ! A45 A(15,17,16) 106.2749 estimate D2E/DX2 ! ! A46 A(15,17,22) 107.2876 estimate D2E/DX2 ! ! A47 A(15,17,23) 109.7456 estimate D2E/DX2 ! ! A48 A(16,17,22) 107.295 estimate D2E/DX2 ! ! A49 A(16,17,23) 109.7443 estimate D2E/DX2 ! ! A50 A(22,17,23) 116.0252 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 57.6925 estimate D2E/DX2 ! ! D2 D(3,1,2,10) -122.3336 estimate D2E/DX2 ! ! D3 D(14,1,2,5) -56.6579 estimate D2E/DX2 ! ! D4 D(14,1,2,10) 123.3159 estimate D2E/DX2 ! ! D5 D(19,1,2,5) -179.2681 estimate D2E/DX2 ! ! D6 D(19,1,2,10) 0.7057 estimate D2E/DX2 ! ! D7 D(2,1,3,4) -54.7798 estimate D2E/DX2 ! ! D8 D(2,1,3,6) 66.3176 estimate D2E/DX2 ! ! D9 D(2,1,3,7) -177.3066 estimate D2E/DX2 ! ! D10 D(14,1,3,4) 61.5132 estimate D2E/DX2 ! ! D11 D(14,1,3,6) -177.3894 estimate D2E/DX2 ! ! D12 D(14,1,3,7) -61.0136 estimate D2E/DX2 ! ! D13 D(19,1,3,4) -178.1365 estimate D2E/DX2 ! ! D14 D(19,1,3,6) -57.0391 estimate D2E/DX2 ! ! D15 D(19,1,3,7) 59.3366 estimate D2E/DX2 ! ! D16 D(2,1,14,13) 53.7654 estimate D2E/DX2 ! ! D17 D(2,1,14,16) -62.1592 estimate D2E/DX2 ! ! D18 D(2,1,14,20) -178.2521 estimate D2E/DX2 ! ! D19 D(3,1,14,13) -61.3841 estimate D2E/DX2 ! ! D20 D(3,1,14,16) -177.3087 estimate D2E/DX2 ! ! D21 D(3,1,14,20) 66.5984 estimate D2E/DX2 ! ! D22 D(19,1,14,13) 177.4432 estimate D2E/DX2 ! ! D23 D(19,1,14,16) 61.5186 estimate D2E/DX2 ! ! D24 D(19,1,14,20) -54.5742 estimate D2E/DX2 ! ! D25 D(1,2,5,11) 179.985 estimate D2E/DX2 ! ! D26 D(1,2,5,12) -0.0325 estimate D2E/DX2 ! ! D27 D(10,2,5,11) 0.0133 estimate D2E/DX2 ! ! D28 D(10,2,5,12) 179.9959 estimate D2E/DX2 ! ! D29 D(1,3,4,8) -122.1996 estimate D2E/DX2 ! ! D30 D(1,3,4,9) 120.5258 estimate D2E/DX2 ! ! D31 D(1,3,4,12) 0.0324 estimate D2E/DX2 ! ! D32 D(6,3,4,8) 117.333 estimate D2E/DX2 ! ! D33 D(6,3,4,9) 0.0584 estimate D2E/DX2 ! ! D34 D(6,3,4,12) -120.4351 estimate D2E/DX2 ! ! D35 D(7,3,4,8) 0.0424 estimate D2E/DX2 ! ! D36 D(7,3,4,9) -117.2322 estimate D2E/DX2 ! ! D37 D(7,3,4,12) 122.2743 estimate D2E/DX2 ! ! D38 D(3,4,12,5) 54.7182 estimate D2E/DX2 ! ! D39 D(3,4,12,13) -61.5739 estimate D2E/DX2 ! ! D40 D(3,4,12,18) 178.0852 estimate D2E/DX2 ! ! D41 D(8,4,12,5) 177.2341 estimate D2E/DX2 ! ! D42 D(8,4,12,13) 60.942 estimate D2E/DX2 ! ! D43 D(8,4,12,18) -59.3988 estimate D2E/DX2 ! ! D44 D(9,4,12,5) -66.3983 estimate D2E/DX2 ! ! D45 D(9,4,12,13) 177.3096 estimate D2E/DX2 ! ! D46 D(9,4,12,18) 56.9687 estimate D2E/DX2 ! ! D47 D(2,5,12,4) -57.6279 estimate D2E/DX2 ! ! D48 D(2,5,12,13) 56.7121 estimate D2E/DX2 ! ! D49 D(2,5,12,18) 179.3177 estimate D2E/DX2 ! ! D50 D(11,5,12,4) 122.356 estimate D2E/DX2 ! ! D51 D(11,5,12,13) -123.304 estimate D2E/DX2 ! ! D52 D(11,5,12,18) -0.6984 estimate D2E/DX2 ! ! D53 D(4,12,13,14) 61.4054 estimate D2E/DX2 ! ! D54 D(4,12,13,15) 177.3339 estimate D2E/DX2 ! ! D55 D(4,12,13,21) -66.5719 estimate D2E/DX2 ! ! D56 D(5,12,13,14) -53.7595 estimate D2E/DX2 ! ! D57 D(5,12,13,15) 62.169 estimate D2E/DX2 ! ! D58 D(5,12,13,21) 178.2632 estimate D2E/DX2 ! ! D59 D(18,12,13,14) -177.4297 estimate D2E/DX2 ! ! D60 D(18,12,13,15) -61.5011 estimate D2E/DX2 ! ! D61 D(18,12,13,21) 54.5931 estimate D2E/DX2 ! ! D62 D(12,13,14,1) -0.0101 estimate D2E/DX2 ! ! D63 D(12,13,14,16) 120.1024 estimate D2E/DX2 ! ! D64 D(12,13,14,20) -126.765 estimate D2E/DX2 ! ! D65 D(15,13,14,1) -120.1292 estimate D2E/DX2 ! ! D66 D(15,13,14,16) -0.0167 estimate D2E/DX2 ! ! D67 D(15,13,14,20) 113.1159 estimate D2E/DX2 ! ! D68 D(21,13,14,1) 126.7303 estimate D2E/DX2 ! ! D69 D(21,13,14,16) -113.1572 estimate D2E/DX2 ! ! D70 D(21,13,14,20) -0.0246 estimate D2E/DX2 ! ! D71 D(12,13,15,17) -103.8655 estimate D2E/DX2 ! ! D72 D(14,13,15,17) 14.9014 estimate D2E/DX2 ! ! D73 D(21,13,15,17) 135.1721 estimate D2E/DX2 ! ! D74 D(1,14,16,17) 103.9016 estimate D2E/DX2 ! ! D75 D(13,14,16,17) -14.8744 estimate D2E/DX2 ! ! D76 D(20,14,16,17) -135.1325 estimate D2E/DX2 ! ! D77 D(13,15,17,16) -24.447 estimate D2E/DX2 ! ! D78 D(13,15,17,22) -138.98 estimate D2E/DX2 ! ! D79 D(13,15,17,23) 94.1538 estimate D2E/DX2 ! ! D80 D(14,16,17,15) 24.4372 estimate D2E/DX2 ! ! D81 D(14,16,17,22) 138.9652 estimate D2E/DX2 ! ! D82 D(14,16,17,23) -94.1644 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278638 -0.263135 -0.003445 2 6 0 0.155871 -0.894021 -1.374615 3 6 0 1.594589 -0.792853 0.631771 4 6 0 1.593929 -2.339372 0.631344 5 6 0 0.155102 -2.235270 -1.375276 6 1 0 2.456050 -0.410374 0.056062 7 1 0 1.710956 -0.400999 1.655907 8 1 0 1.709219 -2.731762 1.655488 9 1 0 2.455581 -2.722317 0.056347 10 1 0 0.078572 -0.254614 -2.239268 11 1 0 0.077265 -2.873684 -2.240651 12 6 0 0.277913 -2.867828 -0.004894 13 6 0 -0.873848 -2.345173 0.896759 14 6 0 -0.873492 -0.786518 0.897491 15 8 0 -2.169003 -2.717479 0.377653 16 8 0 -2.168348 -0.413289 0.378349 17 6 0 -2.771420 -1.565029 -0.240803 18 1 0 0.260896 -3.973843 -0.051373 19 1 0 0.262056 0.842931 -0.048514 20 1 0 -0.850858 -0.332824 1.905974 21 1 0 -0.850990 -2.799987 1.904755 22 1 0 -3.834387 -1.564895 0.035012 23 1 0 -2.552704 -1.564753 -1.317837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514330 0.000000 3 C 1.554293 2.470977 0.000000 4 C 2.538446 2.860231 1.546519 0.000000 5 C 2.405514 1.341249 2.860232 2.471353 0.000000 6 H 2.183196 2.751649 1.104466 2.189803 3.267007 7 H 2.196358 3.441718 1.102699 2.195613 3.869535 8 H 3.300415 3.869329 2.195565 1.102784 3.441993 9 H 3.284849 3.267872 2.189806 1.104406 2.752992 10 H 2.244772 1.078166 3.291029 3.857841 2.162253 11 H 3.443923 2.162236 3.857841 3.291522 1.078195 12 C 2.604694 2.405607 2.538602 1.554337 1.514318 13 C 2.544302 2.885360 2.927985 2.482016 2.496590 14 C 1.553390 2.496720 2.482352 2.927517 2.884850 15 O 3.487117 3.435183 4.234783 3.790380 2.950720 16 O 2.481140 2.950590 3.790513 4.234210 3.434128 17 C 3.324774 3.210111 4.518814 4.518464 3.209483 18 H 3.711060 3.353700 3.516265 2.216884 2.187818 19 H 1.107108 2.187881 2.216804 3.516126 3.353663 20 H 2.219572 3.477170 2.795609 3.409971 3.924010 21 H 3.369407 3.924378 3.410269 2.794883 3.477029 22 H 4.314282 4.284773 5.515972 5.515618 4.284196 23 H 3.382061 2.790965 4.647240 4.646924 2.790180 6 7 8 9 10 6 H 0.000000 7 H 1.764867 0.000000 8 H 2.916293 2.330764 0.000000 9 H 2.311943 2.915746 1.764766 0.000000 10 H 3.308353 4.225931 4.895344 4.124267 0.000000 11 H 4.123276 4.895537 4.226501 3.309909 2.619071 12 C 3.284369 3.301078 2.196365 2.183383 3.443988 13 C 3.941883 3.322248 2.719808 3.454508 3.887442 14 C 3.454756 2.720881 3.320983 3.941772 3.320934 15 O 5.178539 4.696179 4.083341 4.635735 4.238581 16 O 4.635616 4.084275 4.694883 5.178418 3.453367 17 C 5.361697 5.004415 5.003330 5.361824 3.719342 18 H 4.186712 4.216953 2.560035 2.528747 4.318888 19 H 2.528897 2.559634 4.216199 4.187307 2.457168 20 H 3.789964 2.574893 3.517334 4.479212 4.248881 21 H 4.479334 3.518613 2.573220 3.788939 4.951357 22 H 6.395542 5.893453 5.892291 6.395606 4.711734 23 H 5.320508 5.326938 5.326027 5.320832 3.080440 11 12 13 14 15 11 H 0.000000 12 C 2.244750 0.000000 13 C 3.320735 1.553287 0.000000 14 C 3.886919 2.543990 1.558655 0.000000 15 O 3.453351 2.481198 1.444129 2.382686 0.000000 16 O 4.237391 3.486521 2.382573 1.444112 2.304190 17 C 3.718464 3.324360 2.345944 2.346044 1.439977 18 H 2.457032 1.107122 2.199810 3.513719 2.768921 19 H 4.318893 3.711049 3.513947 2.199886 4.332226 20 H 4.950947 3.369241 2.251353 1.106069 3.124076 21 H 4.248703 2.219411 1.106090 2.251476 2.018912 22 H 4.710901 4.313959 3.180603 3.180667 2.054107 23 H 3.079224 3.381452 2.886529 2.886708 2.085831 16 17 18 19 20 16 O 0.000000 17 C 1.439983 0.000000 18 H 4.331678 3.877268 0.000000 19 H 2.768964 3.877786 4.816775 0.000000 20 H 2.018884 3.132976 4.280680 2.537913 0.000000 21 H 3.124368 3.133144 2.537847 4.280769 2.467163 22 H 2.054206 1.098168 4.752035 4.752415 3.730944 23 H 2.085820 1.099017 3.914587 3.915482 3.847972 21 22 23 21 H 0.000000 22 H 3.731226 0.000000 23 H 3.847952 1.863575 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724412 -1.302334 0.098200 2 6 0 0.601645 -0.671448 1.469370 3 6 0 2.040363 -0.772616 -0.537016 4 6 0 2.039703 0.773903 -0.536589 5 6 0 0.600876 0.669801 1.470031 6 1 0 2.901824 -1.155096 0.038693 7 1 0 2.156730 -1.164470 -1.561152 8 1 0 2.154993 1.166293 -1.560733 9 1 0 2.901355 1.156847 0.038408 10 1 0 0.524346 -1.310855 2.334023 11 1 0 0.523039 1.308215 2.335406 12 6 0 0.723687 1.302359 0.099649 13 6 0 -0.428074 0.779704 -0.802004 14 6 0 -0.427718 -0.778951 -0.802736 15 8 0 -1.723229 1.152010 -0.282898 16 8 0 -1.722574 -1.152180 -0.283594 17 6 0 -2.325646 -0.000439 0.335558 18 1 0 0.706670 2.408374 0.146128 19 1 0 0.707829 -2.408400 0.143269 20 1 0 -0.405084 -1.232645 -1.811219 21 1 0 -0.405216 1.234518 -1.810000 22 1 0 -3.388613 -0.000573 0.059743 23 1 0 -2.106930 -0.000716 1.412592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269901 1.1689244 1.0615228 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0192697475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057212579 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16106 -1.10577 -1.04410 -0.96526 -0.96065 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80246 -0.77613 -0.76454 Alpha occ. eigenvalues -- -0.66413 -0.63922 -0.63775 -0.61715 -0.58690 Alpha occ. eigenvalues -- -0.55832 -0.53873 -0.51922 -0.51502 -0.50931 Alpha occ. eigenvalues -- -0.48822 -0.48549 -0.47211 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41595 -0.38071 -0.37894 -0.35036 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08178 0.11363 0.12286 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16498 0.17157 0.19035 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20334 0.20883 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122505 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271160 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271157 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858598 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867843 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867846 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858619 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854591 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854592 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122523 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899196 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899139 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.483748 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.483793 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773316 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858968 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858974 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862672 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862652 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865805 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884057 Mulliken charges: 1 1 C -0.122505 2 C -0.159101 3 C -0.271160 4 C -0.271157 5 C -0.159146 6 H 0.141402 7 H 0.132157 8 H 0.132154 9 H 0.141381 10 H 0.145409 11 H 0.145408 12 C -0.122523 13 C 0.100804 14 C 0.100861 15 O -0.483748 16 O -0.483793 17 C 0.226684 18 H 0.141032 19 H 0.141026 20 H 0.137328 21 H 0.137348 22 H 0.134195 23 H 0.115943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018522 2 C -0.013692 3 C 0.002399 4 C 0.002378 5 C -0.013738 12 C 0.018509 13 C 0.238152 14 C 0.238190 15 O -0.483748 16 O -0.483793 17 C 0.476821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2778 Y= 0.0007 Z= -0.0402 Tot= 2.2781 N-N= 3.880192697475D+02 E-N=-6.996356385981D+02 KE=-3.767630888990D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079792 0.000016383 0.000012209 2 6 -0.000080338 0.000132651 -0.000024795 3 6 0.000060443 -0.000008261 0.000029201 4 6 0.000068982 -0.000012194 0.000067005 5 6 0.000035711 -0.000146419 -0.000061092 6 1 0.000018814 -0.000008826 0.000010886 7 1 0.000013812 -0.000000583 0.000025917 8 1 0.000009840 0.000004735 -0.000002590 9 1 0.000019897 0.000004163 -0.000019250 10 1 0.000001985 0.000008069 -0.000013338 11 1 -0.000004880 -0.000003110 -0.000002934 12 6 -0.000067240 -0.000036126 0.000000600 13 6 -0.000015338 -0.000048293 0.000007380 14 6 -0.000004494 0.000052157 -0.000010736 15 8 0.000051559 0.000054984 -0.000010870 16 8 0.000014916 -0.000030282 -0.000016204 17 6 -0.000014963 -0.000006117 0.000006296 18 1 -0.000015130 -0.000014763 0.000010304 19 1 -0.000027713 0.000017410 0.000009021 20 1 0.000017250 0.000015543 -0.000008491 21 1 -0.000000896 -0.000000619 -0.000009473 22 1 -0.000009882 0.000007769 -0.000001362 23 1 0.000007456 0.000001730 0.000002316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146419 RMS 0.000037284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138529 RMS 0.000021731 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01318 0.01624 Eigenvalues --- 0.01903 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05036 0.05515 0.06869 0.07308 Eigenvalues --- 0.07635 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10153 0.10227 Eigenvalues --- 0.11379 0.11858 0.12319 0.16000 0.16000 Eigenvalues --- 0.16727 0.18435 0.20528 0.23538 0.24173 Eigenvalues --- 0.25540 0.25756 0.27093 0.27437 0.28076 Eigenvalues --- 0.30090 0.32907 0.32908 0.33018 0.33020 Eigenvalues --- 0.33193 0.33200 0.33376 0.33385 0.33791 Eigenvalues --- 0.33886 0.35831 0.36036 0.36213 0.36217 Eigenvalues --- 0.38997 0.39086 0.50979 RFO step: Lambda=-4.09005833D-07 EMin= 3.63898257D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034947 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 0.00005 0.00000 0.00021 0.00021 2.86188 R2 2.93719 0.00013 0.00000 0.00049 0.00049 2.93768 R3 2.93548 -0.00005 0.00000 -0.00029 -0.00029 2.93519 R4 2.09213 0.00002 0.00000 0.00005 0.00005 2.09218 R5 2.53459 0.00014 0.00000 0.00029 0.00029 2.53489 R6 2.03744 0.00002 0.00000 0.00004 0.00004 2.03748 R7 2.92250 0.00003 0.00000 0.00008 0.00008 2.92258 R8 2.08714 0.00001 0.00000 0.00002 0.00002 2.08716 R9 2.08380 0.00003 0.00000 0.00008 0.00008 2.08388 R10 2.08396 0.00000 0.00000 -0.00001 -0.00001 2.08395 R11 2.08702 0.00002 0.00000 0.00007 0.00007 2.08710 R12 2.93727 0.00011 0.00000 0.00034 0.00034 2.93761 R13 2.03749 0.00000 0.00000 0.00001 0.00001 2.03751 R14 2.86165 0.00005 0.00000 0.00016 0.00016 2.86180 R15 2.93529 0.00000 0.00000 0.00006 0.00006 2.93534 R16 2.09216 0.00001 0.00000 0.00004 0.00004 2.09220 R17 2.94543 0.00004 0.00000 0.00013 0.00013 2.94556 R18 2.72901 -0.00004 0.00000 -0.00008 -0.00008 2.72893 R19 2.09021 -0.00001 0.00000 -0.00003 -0.00003 2.09018 R20 2.72898 -0.00001 0.00000 -0.00003 -0.00003 2.72894 R21 2.09017 0.00000 0.00000 0.00000 0.00000 2.09016 R22 2.72116 0.00000 0.00000 -0.00003 -0.00003 2.72113 R23 2.72117 -0.00001 0.00000 -0.00006 -0.00006 2.72111 R24 2.07524 0.00001 0.00000 0.00003 0.00003 2.07526 R25 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A1 1.87203 0.00002 0.00000 0.00030 0.00030 1.87234 A2 1.90144 0.00000 0.00000 -0.00018 -0.00018 1.90126 A3 1.95859 -0.00001 0.00000 0.00004 0.00004 1.95863 A4 1.85053 -0.00001 0.00000 -0.00006 -0.00006 1.85047 A5 1.94960 0.00001 0.00000 0.00016 0.00016 1.94976 A6 1.92742 -0.00001 0.00000 -0.00027 -0.00027 1.92715 A7 2.00105 -0.00001 0.00000 0.00001 0.00001 2.00106 A8 2.07704 0.00001 0.00000 0.00000 0.00000 2.07704 A9 2.20510 0.00000 0.00000 -0.00001 -0.00001 2.20508 A10 1.91807 0.00000 0.00000 0.00004 0.00004 1.91811 A11 1.90638 0.00001 0.00000 0.00017 0.00017 1.90655 A12 1.92602 0.00001 0.00000 0.00010 0.00010 1.92613 A13 1.92462 -0.00001 0.00000 -0.00012 -0.00012 1.92451 A14 1.93442 -0.00001 0.00000 -0.00011 -0.00011 1.93430 A15 1.85328 0.00000 0.00000 -0.00009 -0.00009 1.85320 A16 1.93426 -0.00001 0.00000 0.00003 0.00003 1.93429 A17 1.92469 0.00000 0.00000 -0.00013 -0.00013 1.92456 A18 1.91820 0.00000 0.00000 -0.00009 -0.00009 1.91811 A19 1.85310 0.00000 0.00000 0.00004 0.00004 1.85314 A20 1.92589 0.00001 0.00000 0.00015 0.00015 1.92605 A21 1.90664 0.00000 0.00000 0.00000 0.00000 1.90665 A22 2.20502 0.00001 0.00000 0.00005 0.00005 2.20507 A23 2.00119 -0.00002 0.00000 -0.00010 -0.00010 2.00109 A24 2.07698 0.00001 0.00000 0.00005 0.00005 2.07703 A25 1.87242 0.00002 0.00000 -0.00004 -0.00004 1.87238 A26 1.85022 -0.00001 0.00000 0.00014 0.00014 1.85036 A27 1.94964 0.00000 0.00000 0.00006 0.00006 1.94970 A28 1.90140 -0.00001 0.00000 -0.00008 -0.00008 1.90133 A29 1.95850 -0.00001 0.00000 0.00005 0.00005 1.95855 A30 1.92743 0.00001 0.00000 -0.00013 -0.00013 1.92729 A31 1.91409 0.00002 0.00000 0.00015 0.00015 1.91423 A32 1.94938 0.00000 0.00000 -0.00015 -0.00015 1.94923 A33 1.95554 -0.00001 0.00000 0.00001 0.00001 1.95554 A34 1.83193 -0.00002 0.00000 -0.00014 -0.00014 1.83180 A35 1.99408 0.00000 0.00000 0.00007 0.00007 1.99415 A36 1.81327 0.00001 0.00000 0.00003 0.00003 1.81330 A37 1.91434 0.00001 0.00000 -0.00008 -0.00008 1.91426 A38 1.94922 -0.00001 0.00000 -0.00016 -0.00016 1.94906 A39 1.95566 -0.00001 0.00000 -0.00009 -0.00009 1.95556 A40 1.83183 0.00000 0.00000 0.00001 0.00001 1.83184 A41 1.99393 0.00000 0.00000 0.00020 0.00020 1.99413 A42 1.81327 0.00001 0.00000 0.00013 0.00013 1.81341 A43 1.89996 0.00003 0.00000 0.00018 0.00018 1.90014 A44 1.90009 0.00001 0.00000 0.00003 0.00003 1.90012 A45 1.85485 -0.00001 0.00000 -0.00009 -0.00009 1.85476 A46 1.87252 0.00001 0.00000 0.00012 0.00012 1.87265 A47 1.91542 0.00000 0.00000 -0.00003 -0.00003 1.91539 A48 1.87265 0.00000 0.00000 0.00001 0.00001 1.87266 A49 1.91540 0.00000 0.00000 -0.00006 -0.00006 1.91534 A50 2.02502 0.00000 0.00000 0.00004 0.00004 2.02506 D1 1.00692 -0.00002 0.00000 -0.00078 -0.00078 1.00615 D2 -2.13512 -0.00001 0.00000 -0.00021 -0.00021 -2.13533 D3 -0.98887 -0.00001 0.00000 -0.00078 -0.00078 -0.98964 D4 2.15227 -0.00001 0.00000 -0.00021 -0.00021 2.15206 D5 -3.12882 0.00001 0.00000 -0.00033 -0.00033 -3.12915 D6 0.01232 0.00001 0.00000 0.00023 0.00023 0.01255 D7 -0.95609 0.00000 0.00000 0.00039 0.00039 -0.95570 D8 1.15746 0.00000 0.00000 0.00038 0.00038 1.15784 D9 -3.09458 0.00001 0.00000 0.00044 0.00044 -3.09415 D10 1.07361 0.00000 0.00000 0.00030 0.00030 1.07391 D11 -3.09603 0.00000 0.00000 0.00029 0.00029 -3.09573 D12 -1.06489 0.00001 0.00000 0.00035 0.00035 -1.06454 D13 -3.10907 -0.00001 0.00000 0.00003 0.00003 -3.10904 D14 -0.99552 -0.00001 0.00000 0.00002 0.00002 -0.99550 D15 1.03562 0.00000 0.00000 0.00007 0.00007 1.03569 D16 0.93838 0.00001 0.00000 0.00005 0.00005 0.93843 D17 -1.08488 0.00002 0.00000 0.00018 0.00018 -1.08470 D18 -3.11109 0.00002 0.00000 0.00018 0.00018 -3.11091 D19 -1.07136 0.00000 0.00000 -0.00019 -0.00019 -1.07154 D20 -3.09462 0.00000 0.00000 -0.00006 -0.00006 -3.09468 D21 1.16236 0.00001 0.00000 -0.00006 -0.00006 1.16230 D22 3.09697 0.00000 0.00000 -0.00020 -0.00020 3.09677 D23 1.07370 0.00000 0.00000 -0.00007 -0.00007 1.07363 D24 -0.95250 0.00000 0.00000 -0.00007 -0.00007 -0.95257 D25 3.14133 0.00000 0.00000 0.00016 0.00016 3.14149 D26 -0.00057 0.00001 0.00000 0.00086 0.00086 0.00029 D27 0.00023 -0.00001 0.00000 -0.00046 -0.00046 -0.00022 D28 3.14152 0.00000 0.00000 0.00024 0.00024 -3.14142 D29 -2.13278 0.00000 0.00000 -0.00043 -0.00043 -2.13322 D30 2.10357 0.00000 0.00000 -0.00042 -0.00042 2.10315 D31 0.00056 0.00000 0.00000 -0.00028 -0.00028 0.00028 D32 2.04785 -0.00001 0.00000 -0.00060 -0.00060 2.04725 D33 0.00102 -0.00001 0.00000 -0.00059 -0.00059 0.00043 D34 -2.10199 -0.00001 0.00000 -0.00045 -0.00045 -2.10244 D35 0.00074 0.00000 0.00000 -0.00035 -0.00035 0.00039 D36 -2.04609 0.00001 0.00000 -0.00034 -0.00034 -2.04643 D37 2.13409 0.00000 0.00000 -0.00020 -0.00020 2.13389 D38 0.95501 0.00001 0.00000 0.00036 0.00036 0.95537 D39 -1.07467 0.00002 0.00000 0.00039 0.00039 -1.07427 D40 3.10817 0.00001 0.00000 0.00043 0.00043 3.10861 D41 3.09332 0.00000 0.00000 0.00044 0.00044 3.09376 D42 1.06364 0.00001 0.00000 0.00047 0.00047 1.06411 D43 -1.03671 0.00000 0.00000 0.00051 0.00051 -1.03619 D44 -1.15887 0.00001 0.00000 0.00057 0.00057 -1.15830 D45 3.09464 0.00002 0.00000 0.00061 0.00061 3.09525 D46 0.99429 0.00001 0.00000 0.00065 0.00065 0.99494 D47 -1.00580 -0.00001 0.00000 -0.00071 -0.00071 -1.00650 D48 0.98981 -0.00002 0.00000 -0.00060 -0.00060 0.98921 D49 3.12968 -0.00002 0.00000 -0.00079 -0.00079 3.12890 D50 2.13552 0.00000 0.00000 -0.00006 -0.00006 2.13545 D51 -2.15206 -0.00001 0.00000 0.00004 0.00004 -2.15202 D52 -0.01219 -0.00001 0.00000 -0.00014 -0.00014 -0.01233 D53 1.07173 0.00000 0.00000 -0.00021 -0.00021 1.07152 D54 3.09506 -0.00001 0.00000 -0.00037 -0.00037 3.09469 D55 -1.16190 0.00000 0.00000 -0.00042 -0.00042 -1.16232 D56 -0.93828 -0.00001 0.00000 -0.00019 -0.00019 -0.93847 D57 1.08505 -0.00002 0.00000 -0.00036 -0.00036 1.08470 D58 3.11128 -0.00002 0.00000 -0.00041 -0.00041 3.11087 D59 -3.09673 0.00000 0.00000 -0.00012 -0.00012 -3.09685 D60 -1.07340 -0.00001 0.00000 -0.00029 -0.00029 -1.07368 D61 0.95283 0.00000 0.00000 -0.00033 -0.00033 0.95249 D62 -0.00018 0.00000 0.00000 0.00025 0.00025 0.00008 D63 2.09618 -0.00001 0.00000 0.00003 0.00003 2.09621 D64 -2.21247 0.00001 0.00000 0.00029 0.00029 -2.21217 D65 -2.09665 0.00001 0.00000 0.00043 0.00043 -2.09622 D66 -0.00029 0.00000 0.00000 0.00020 0.00020 -0.00009 D67 1.97425 0.00001 0.00000 0.00047 0.00047 1.97471 D68 2.21186 0.00000 0.00000 0.00044 0.00044 2.21230 D69 -1.97497 -0.00001 0.00000 0.00021 0.00021 -1.97475 D70 -0.00043 0.00001 0.00000 0.00048 0.00048 0.00005 D71 -1.81279 -0.00001 0.00000 -0.00017 -0.00017 -1.81296 D72 0.26008 0.00000 0.00000 -0.00015 -0.00015 0.25993 D73 2.35920 0.00000 0.00000 -0.00012 -0.00012 2.35908 D74 1.81342 0.00001 0.00000 -0.00035 -0.00035 1.81307 D75 -0.25961 0.00000 0.00000 -0.00018 -0.00018 -0.25979 D76 -2.35851 -0.00001 0.00000 -0.00047 -0.00047 -2.35897 D77 -0.42668 0.00000 0.00000 0.00005 0.00005 -0.42663 D78 -2.42566 0.00000 0.00000 0.00002 0.00002 -2.42564 D79 1.64329 -0.00001 0.00000 -0.00009 -0.00009 1.64320 D80 0.42651 -0.00001 0.00000 0.00006 0.00006 0.42657 D81 2.42540 0.00000 0.00000 0.00016 0.00016 2.42556 D82 -1.64348 0.00000 0.00000 0.00018 0.00018 -1.64330 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002072 0.001800 NO RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.044972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278431 -0.263176 -0.003408 2 6 0 0.155145 -0.894177 -1.374601 3 6 0 1.594637 -0.792873 0.631933 4 6 0 1.594252 -2.339434 0.631357 5 6 0 0.155126 -2.235580 -1.375278 6 1 0 2.456206 -0.410303 0.056428 7 1 0 1.710965 -0.401199 1.656186 8 1 0 1.709991 -2.731934 1.655404 9 1 0 2.455836 -2.722051 0.055967 10 1 0 0.077475 -0.254802 -2.239273 11 1 0 0.077243 -2.874077 -2.240596 12 6 0 0.277990 -2.867985 -0.004738 13 6 0 -0.873826 -2.345163 0.896799 14 6 0 -0.873478 -0.786442 0.897616 15 8 0 -2.168844 -2.717246 0.377314 16 8 0 -2.168279 -0.413175 0.378412 17 6 0 -2.771237 -1.564759 -0.241061 18 1 0 0.260815 -3.974031 -0.050992 19 1 0 0.261545 0.842914 -0.048455 20 1 0 -0.850655 -0.332604 1.906029 21 1 0 -0.851255 -2.800096 1.904733 22 1 0 -3.834286 -1.564639 0.034497 23 1 0 -2.552218 -1.564264 -1.318032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 1.554553 2.471554 0.000000 4 C 2.538732 2.860711 1.546561 0.000000 5 C 2.405745 1.341404 2.860506 2.471528 0.000000 6 H 2.183559 2.752610 1.104476 2.189762 3.267475 7 H 2.196692 3.442277 1.102739 2.195598 3.869801 8 H 3.300876 3.869861 2.195621 1.102779 3.442238 9 H 3.284917 3.268153 2.189777 1.104444 2.752886 10 H 2.244893 1.078188 3.291675 3.858344 2.162406 11 H 3.444168 2.162411 3.858150 3.291697 1.078202 12 C 2.604810 2.405730 2.538701 1.554518 1.514401 13 C 2.544158 2.885031 2.927981 2.482318 2.496615 14 C 1.553237 2.496527 2.482383 2.927861 2.885148 15 O 3.486627 3.434198 4.234600 3.790537 2.950325 16 O 2.480862 2.950037 3.790512 4.234512 3.434355 17 C 3.324315 3.209098 4.518715 4.518708 3.209369 18 H 3.711202 3.353895 3.516423 2.217106 2.187947 19 H 1.107136 2.188029 2.217175 3.516475 3.353940 20 H 2.219370 3.477000 2.795464 3.410238 3.924269 21 H 3.369444 3.924207 3.410476 2.795388 3.477061 22 H 4.313894 4.283764 5.515955 5.515938 4.284044 23 H 3.381367 2.789630 4.646915 4.646958 2.789920 6 7 8 9 10 6 H 0.000000 7 H 1.764849 0.000000 8 H 2.916081 2.330735 0.000000 9 H 2.311748 2.915799 1.764818 0.000000 10 H 3.309499 4.226620 4.895895 4.124565 0.000000 11 H 4.123829 4.895823 4.226687 3.309836 2.619276 12 C 3.284596 3.301078 2.196635 2.183574 3.444137 13 C 3.941957 3.322169 2.720511 3.454808 3.887098 14 C 3.454834 2.720879 3.321670 3.941990 3.320697 15 O 5.178421 4.696009 4.084004 4.635834 4.237465 16 O 4.635681 4.084284 4.695564 5.178543 3.452646 17 C 5.361663 5.004353 5.004026 5.361888 3.718064 18 H 4.187056 4.216932 2.560215 2.529231 4.319126 19 H 2.529445 2.560163 4.216712 4.187456 2.457345 20 H 3.789774 2.574689 3.518025 4.479405 4.248647 21 H 4.479580 3.518728 2.574255 3.789575 4.951146 22 H 6.395566 5.893494 5.893124 6.395756 4.710369 23 H 5.320252 5.326671 5.326461 5.320615 3.078744 11 12 13 14 15 11 H 0.000000 12 C 2.244860 0.000000 13 C 3.320773 1.553317 0.000000 14 C 3.887219 2.544199 1.558721 0.000000 15 O 3.452963 2.481065 1.444085 2.382581 0.000000 16 O 4.237642 3.486707 2.382626 1.444095 2.304071 17 C 3.718372 3.324460 2.346044 2.346029 1.439962 18 H 2.457227 1.107145 2.199757 3.513859 2.768790 19 H 4.319198 3.711194 3.513746 2.199575 4.331607 20 H 4.951220 3.369426 2.251549 1.106067 3.124277 21 H 4.248686 2.219433 1.106076 2.251573 2.018890 22 H 4.710704 4.314054 3.180739 3.180715 2.054196 23 H 3.079091 3.381495 2.886569 2.886568 2.085795 16 17 18 19 20 16 O 0.000000 17 C 1.439948 0.000000 18 H 4.331810 3.877377 0.000000 19 H 2.768397 3.877081 4.816946 0.000000 20 H 2.018969 3.133183 4.280804 2.537487 0.000000 21 H 3.124356 3.133181 2.537653 4.280746 2.467492 22 H 2.054197 1.098182 4.752087 4.751739 3.731299 23 H 2.085746 1.099016 3.914782 3.914537 3.847970 21 22 23 21 H 0.000000 22 H 3.731302 0.000000 23 H 3.847957 1.863607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723864 -1.302421 0.098868 2 6 0 0.600467 -0.670788 1.469761 3 6 0 2.040322 -0.773323 -0.536451 4 6 0 2.040313 0.773238 -0.536554 5 6 0 0.600775 0.670615 1.469849 6 1 0 2.901686 -1.155850 0.039388 7 1 0 2.156751 -1.165474 -1.560510 8 1 0 2.156345 1.165260 -1.560750 9 1 0 2.901880 1.155897 0.038835 10 1 0 0.522475 -1.309765 2.334697 11 1 0 0.522881 1.309510 2.334872 12 6 0 0.724058 1.302389 0.099056 13 6 0 -0.427712 0.779452 -0.802475 14 6 0 -0.427744 -0.779270 -0.802608 15 8 0 -1.722740 1.152079 -0.283402 16 8 0 -1.722735 -1.151993 -0.283490 17 6 0 -2.325533 0.000010 0.335361 18 1 0 0.707143 2.408459 0.144821 19 1 0 0.706700 -2.408487 0.144397 20 1 0 -0.404837 -1.233555 -1.810817 21 1 0 -0.404835 1.233937 -1.810604 22 1 0 -3.388528 0.000028 0.059599 23 1 0 -2.106722 -0.000066 1.412375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268881 1.1689545 1.0615514 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0168347431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 0.000092 0.000114 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057339572 A.U. after 8 cycles NFock= 7 Conv=0.61D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035935 -0.000031585 -0.000022064 2 6 0.000046987 -0.000030454 0.000031504 3 6 -0.000029102 0.000004118 -0.000031961 4 6 -0.000024497 0.000000288 0.000001581 5 6 -0.000013701 0.000038755 0.000017040 6 1 -0.000014664 -0.000000534 0.000002950 7 1 -0.000011792 0.000003490 -0.000005591 8 1 -0.000008955 0.000004358 -0.000017011 9 1 -0.000007034 -0.000000531 -0.000008470 10 1 -0.000003738 -0.000006436 0.000006999 11 1 0.000005071 0.000010768 0.000009107 12 6 0.000015949 0.000024111 -0.000000074 13 6 0.000005509 -0.000008086 0.000004277 14 6 -0.000005440 -0.000008002 0.000017061 15 8 0.000001354 0.000000072 -0.000009614 16 8 -0.000001842 0.000000695 0.000010079 17 6 -0.000003913 -0.000004598 0.000005905 18 1 0.000000438 0.000008061 0.000005889 19 1 0.000014523 -0.000003063 -0.000005164 20 1 -0.000004184 -0.000002908 -0.000002349 21 1 0.000003641 0.000005008 -0.000005765 22 1 0.000001677 -0.000000514 0.000000312 23 1 -0.000002223 -0.000003013 -0.000004642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046987 RMS 0.000014602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069285 RMS 0.000010546 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.27D-07 DEPred=-2.04D-07 R= 6.21D-01 Trust test= 6.21D-01 RLast= 3.55D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00358 0.00605 0.01208 0.01324 0.01643 Eigenvalues --- 0.01910 0.01979 0.02699 0.03169 0.03625 Eigenvalues --- 0.03988 0.04501 0.04515 0.04906 0.04914 Eigenvalues --- 0.04999 0.05013 0.05596 0.06888 0.07326 Eigenvalues --- 0.07631 0.07759 0.07856 0.07979 0.08381 Eigenvalues --- 0.08546 0.08789 0.09457 0.10154 0.10235 Eigenvalues --- 0.11386 0.11855 0.12319 0.15998 0.16001 Eigenvalues --- 0.16757 0.18447 0.20484 0.23614 0.24310 Eigenvalues --- 0.25542 0.26064 0.27049 0.27962 0.28752 Eigenvalues --- 0.32585 0.32877 0.32929 0.33019 0.33062 Eigenvalues --- 0.33148 0.33269 0.33344 0.33781 0.33876 Eigenvalues --- 0.34972 0.35798 0.36038 0.36206 0.36730 Eigenvalues --- 0.39005 0.39185 0.53608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.99611371D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72521 0.27479 Iteration 1 RMS(Cart)= 0.00011663 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00004 -0.00006 -0.00004 -0.00010 2.86178 R2 2.93768 -0.00007 -0.00014 -0.00003 -0.00017 2.93751 R3 2.93519 0.00002 0.00008 -0.00001 0.00007 2.93526 R4 2.09218 0.00000 -0.00001 0.00001 0.00000 2.09218 R5 2.53489 -0.00005 -0.00008 0.00002 -0.00006 2.53482 R6 2.03748 -0.00001 -0.00001 0.00000 -0.00002 2.03746 R7 2.92258 -0.00002 -0.00002 -0.00001 -0.00003 2.92255 R8 2.08716 -0.00001 0.00000 -0.00002 -0.00003 2.08713 R9 2.08388 -0.00001 -0.00002 0.00001 -0.00001 2.08387 R10 2.08395 -0.00002 0.00000 -0.00004 -0.00004 2.08391 R11 2.08710 0.00000 -0.00002 0.00002 0.00000 2.08710 R12 2.93761 -0.00005 -0.00009 -0.00001 -0.00010 2.93751 R13 2.03751 -0.00001 0.00000 -0.00002 -0.00003 2.03748 R14 2.86180 -0.00002 -0.00004 -0.00001 -0.00006 2.86175 R15 2.93534 -0.00002 -0.00002 -0.00004 -0.00005 2.93529 R16 2.09220 -0.00001 -0.00001 0.00000 -0.00002 2.09219 R17 2.94556 -0.00001 -0.00003 0.00002 -0.00002 2.94554 R18 2.72893 0.00000 0.00002 -0.00003 0.00000 2.72892 R19 2.09018 -0.00001 0.00001 -0.00002 -0.00002 2.09016 R20 2.72894 0.00000 0.00001 -0.00001 0.00000 2.72895 R21 2.09016 0.00000 0.00000 -0.00001 -0.00001 2.09016 R22 2.72113 -0.00001 0.00001 -0.00002 -0.00001 2.72112 R23 2.72111 0.00001 0.00002 -0.00001 0.00001 2.72112 R24 2.07526 0.00000 -0.00001 0.00001 0.00000 2.07526 R25 2.07684 0.00000 0.00000 0.00001 0.00001 2.07685 A1 1.87234 -0.00001 -0.00008 0.00002 -0.00006 1.87228 A2 1.90126 0.00001 0.00005 0.00005 0.00010 1.90136 A3 1.95863 0.00000 -0.00001 -0.00001 -0.00002 1.95861 A4 1.85047 0.00000 0.00002 -0.00005 -0.00003 1.85043 A5 1.94976 0.00000 -0.00005 -0.00002 -0.00006 1.94970 A6 1.92715 0.00000 0.00007 0.00000 0.00008 1.92723 A7 2.00106 0.00001 0.00000 0.00001 0.00001 2.00107 A8 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A9 2.20508 0.00000 0.00000 -0.00001 -0.00001 2.20507 A10 1.91811 0.00000 -0.00001 0.00001 0.00000 1.91811 A11 1.90655 -0.00001 -0.00005 0.00002 -0.00003 1.90653 A12 1.92613 -0.00001 -0.00003 -0.00004 -0.00007 1.92606 A13 1.92451 0.00000 0.00003 0.00000 0.00003 1.92454 A14 1.93430 0.00001 0.00003 0.00000 0.00003 1.93434 A15 1.85320 0.00000 0.00002 0.00001 0.00003 1.85323 A16 1.93429 0.00001 -0.00001 0.00003 0.00002 1.93432 A17 1.92456 0.00000 0.00004 -0.00003 0.00000 1.92456 A18 1.91811 0.00000 0.00003 -0.00002 0.00001 1.91812 A19 1.85314 0.00000 -0.00001 0.00006 0.00005 1.85319 A20 1.92605 -0.00001 -0.00004 0.00001 -0.00003 1.92602 A21 1.90665 0.00000 0.00000 -0.00006 -0.00006 1.90659 A22 2.20507 -0.00001 -0.00001 0.00000 -0.00001 2.20506 A23 2.00109 0.00000 0.00003 -0.00003 0.00000 2.00109 A24 2.07703 0.00000 -0.00001 0.00003 0.00001 2.07704 A25 1.87238 -0.00001 0.00001 -0.00006 -0.00005 1.87233 A26 1.85036 0.00001 -0.00004 0.00006 0.00002 1.85038 A27 1.94970 0.00000 -0.00002 0.00000 -0.00001 1.94969 A28 1.90133 0.00001 0.00002 0.00002 0.00004 1.90137 A29 1.95855 0.00001 -0.00001 0.00005 0.00003 1.95858 A30 1.92729 -0.00001 0.00004 -0.00007 -0.00003 1.92726 A31 1.91423 0.00000 -0.00004 0.00002 -0.00002 1.91421 A32 1.94923 0.00000 0.00004 -0.00006 -0.00002 1.94921 A33 1.95554 0.00000 0.00000 0.00000 -0.00001 1.95554 A34 1.83180 0.00000 0.00004 -0.00002 0.00002 1.83182 A35 1.99415 0.00000 -0.00002 0.00002 0.00000 1.99415 A36 1.81330 0.00000 -0.00001 0.00004 0.00003 1.81333 A37 1.91426 -0.00001 0.00002 -0.00004 -0.00001 1.91424 A38 1.94906 0.00001 0.00004 0.00003 0.00008 1.94913 A39 1.95556 0.00000 0.00003 -0.00003 0.00000 1.95556 A40 1.83184 0.00000 0.00000 0.00000 -0.00001 1.83183 A41 1.99413 0.00000 -0.00005 0.00004 -0.00001 1.99411 A42 1.81341 0.00000 -0.00004 0.00001 -0.00003 1.81337 A43 1.90014 0.00000 -0.00005 0.00006 0.00002 1.90015 A44 1.90012 0.00000 -0.00001 0.00003 0.00002 1.90014 A45 1.85476 0.00000 0.00003 -0.00002 0.00000 1.85476 A46 1.87265 0.00000 -0.00003 0.00003 0.00000 1.87265 A47 1.91539 0.00000 0.00001 -0.00002 -0.00001 1.91538 A48 1.87266 0.00000 0.00000 0.00000 0.00000 1.87266 A49 1.91534 0.00000 0.00002 0.00000 0.00002 1.91536 A50 2.02506 0.00000 -0.00001 0.00000 -0.00001 2.02505 D1 1.00615 0.00001 0.00021 0.00002 0.00023 1.00638 D2 -2.13533 0.00000 0.00006 -0.00005 0.00000 -2.13533 D3 -0.98964 0.00001 0.00021 0.00004 0.00026 -0.98939 D4 2.15206 0.00000 0.00006 -0.00003 0.00003 2.15209 D5 -3.12915 0.00000 0.00009 0.00001 0.00010 -3.12905 D6 0.01255 -0.00001 -0.00006 -0.00006 -0.00013 0.01242 D7 -0.95570 0.00000 -0.00011 0.00015 0.00004 -0.95565 D8 1.15784 0.00000 -0.00011 0.00017 0.00006 1.15791 D9 -3.09415 -0.00001 -0.00012 0.00017 0.00005 -3.09410 D10 1.07391 0.00000 -0.00008 0.00019 0.00011 1.07402 D11 -3.09573 0.00000 -0.00008 0.00021 0.00013 -3.09560 D12 -1.06454 0.00000 -0.00010 0.00021 0.00012 -1.06443 D13 -3.10904 0.00001 -0.00001 0.00016 0.00015 -3.10889 D14 -0.99550 0.00001 -0.00001 0.00017 0.00017 -0.99533 D15 1.03569 0.00000 -0.00002 0.00017 0.00015 1.03585 D16 0.93843 -0.00001 -0.00001 -0.00002 -0.00003 0.93840 D17 -1.08470 0.00000 -0.00005 -0.00001 -0.00006 -1.08476 D18 -3.11091 -0.00001 -0.00005 -0.00002 -0.00006 -3.11097 D19 -1.07154 0.00000 0.00005 -0.00004 0.00001 -1.07153 D20 -3.09468 0.00000 0.00002 -0.00003 -0.00001 -3.09470 D21 1.16230 0.00000 0.00002 -0.00004 -0.00002 1.16228 D22 3.09677 0.00000 0.00005 0.00001 0.00006 3.09683 D23 1.07363 0.00000 0.00002 0.00002 0.00004 1.07367 D24 -0.95257 0.00000 0.00002 0.00001 0.00003 -0.95254 D25 3.14149 0.00000 -0.00004 -0.00001 -0.00005 3.14144 D26 0.00029 -0.00001 -0.00024 -0.00005 -0.00029 0.00000 D27 -0.00022 0.00001 0.00013 0.00007 0.00020 -0.00003 D28 -3.14142 0.00000 -0.00007 0.00002 -0.00004 -3.14146 D29 -2.13322 0.00000 0.00012 -0.00026 -0.00014 -2.13336 D30 2.10315 -0.00001 0.00012 -0.00034 -0.00022 2.10293 D31 0.00028 0.00000 0.00008 -0.00024 -0.00016 0.00012 D32 2.04725 0.00001 0.00017 -0.00029 -0.00013 2.04712 D33 0.00043 0.00000 0.00016 -0.00037 -0.00021 0.00022 D34 -2.10244 0.00000 0.00012 -0.00027 -0.00014 -2.10258 D35 0.00039 0.00000 0.00010 -0.00030 -0.00021 0.00018 D36 -2.04643 -0.00001 0.00009 -0.00038 -0.00029 -2.04671 D37 2.13389 -0.00001 0.00005 -0.00028 -0.00022 2.13367 D38 0.95537 0.00000 -0.00010 0.00020 0.00010 0.95547 D39 -1.07427 -0.00001 -0.00011 0.00017 0.00007 -1.07421 D40 3.10861 0.00000 -0.00012 0.00022 0.00010 3.10871 D41 3.09376 0.00000 -0.00012 0.00024 0.00012 3.09387 D42 1.06411 -0.00001 -0.00013 0.00021 0.00008 1.06420 D43 -1.03619 0.00000 -0.00014 0.00026 0.00012 -1.03608 D44 -1.15830 0.00000 -0.00016 0.00029 0.00013 -1.15817 D45 3.09525 -0.00001 -0.00017 0.00026 0.00009 3.09534 D46 0.99494 0.00000 -0.00018 0.00031 0.00013 0.99507 D47 -1.00650 0.00000 0.00019 -0.00003 0.00017 -1.00634 D48 0.98921 0.00001 0.00016 0.00002 0.00018 0.98940 D49 3.12890 0.00001 0.00022 -0.00002 0.00019 3.12909 D50 2.13545 0.00000 0.00002 -0.00007 -0.00005 2.13540 D51 -2.15202 0.00000 -0.00001 -0.00002 -0.00004 -2.15205 D52 -0.01233 0.00000 0.00004 -0.00006 -0.00002 -0.01236 D53 1.07152 0.00000 0.00006 -0.00002 0.00003 1.07155 D54 3.09469 0.00000 0.00010 -0.00007 0.00003 3.09472 D55 -1.16232 0.00000 0.00011 -0.00006 0.00006 -1.16226 D56 -0.93847 0.00001 0.00005 0.00000 0.00006 -0.93842 D57 1.08470 0.00001 0.00010 -0.00004 0.00006 1.08475 D58 3.11087 0.00001 0.00011 -0.00003 0.00008 3.11095 D59 -3.09685 0.00000 0.00003 -0.00002 0.00001 -3.09684 D60 -1.07368 0.00000 0.00008 -0.00007 0.00001 -1.07367 D61 0.95249 0.00000 0.00009 -0.00006 0.00003 0.95253 D62 0.00008 0.00000 -0.00007 0.00000 -0.00007 0.00001 D63 2.09621 0.00000 -0.00001 0.00001 0.00001 2.09622 D64 -2.21217 0.00000 -0.00008 0.00004 -0.00004 -2.21222 D65 -2.09622 0.00000 -0.00012 0.00007 -0.00005 -2.09627 D66 -0.00009 0.00000 -0.00006 0.00008 0.00002 -0.00006 D67 1.97471 0.00000 -0.00013 0.00010 -0.00002 1.97469 D68 2.21230 0.00000 -0.00012 0.00002 -0.00010 2.21220 D69 -1.97475 0.00000 -0.00006 0.00004 -0.00002 -1.97477 D70 0.00005 0.00000 -0.00013 0.00006 -0.00007 -0.00002 D71 -1.81296 0.00000 0.00005 -0.00010 -0.00006 -1.81302 D72 0.25993 0.00000 0.00004 -0.00012 -0.00008 0.25985 D73 2.35908 0.00000 0.00003 -0.00009 -0.00006 2.35902 D74 1.81307 -0.00001 0.00010 -0.00004 0.00005 1.81312 D75 -0.25979 0.00000 0.00005 -0.00001 0.00004 -0.25975 D76 -2.35897 0.00000 0.00013 -0.00006 0.00007 -2.35890 D77 -0.42663 0.00000 -0.00001 0.00012 0.00010 -0.42653 D78 -2.42564 0.00000 0.00000 0.00011 0.00010 -2.42554 D79 1.64320 0.00001 0.00003 0.00010 0.00012 1.64333 D80 0.42657 0.00000 -0.00002 -0.00007 -0.00009 0.42648 D81 2.42556 0.00000 -0.00004 -0.00004 -0.00009 2.42548 D82 -1.64330 0.00000 -0.00005 -0.00003 -0.00008 -1.64339 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.044003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5546 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3414 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0782 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1045 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1027 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1028 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1044 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0782 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5144 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5533 -DE/DX = 0.0 ! ! R16 R(12,18) 1.1071 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5587 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4441 -DE/DX = 0.0 ! ! R19 R(13,21) 1.1061 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4441 -DE/DX = 0.0 ! ! R21 R(14,20) 1.1061 -DE/DX = 0.0 ! ! R22 R(15,17) 1.44 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4399 -DE/DX = 0.0 ! ! R24 R(17,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(17,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2771 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.9344 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.2211 -DE/DX = 0.0 ! ! A4 A(3,1,14) 106.0239 -DE/DX = 0.0 ! ! A5 A(3,1,19) 111.7131 -DE/DX = 0.0 ! ! A6 A(14,1,19) 110.4177 -DE/DX = 0.0 ! ! A7 A(1,2,5) 114.6525 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.0056 -DE/DX = 0.0 ! ! A9 A(5,2,10) 126.342 -DE/DX = 0.0 ! ! A10 A(1,3,4) 109.8998 -DE/DX = 0.0 ! ! A11 A(1,3,6) 109.2375 -DE/DX = 0.0 ! ! A12 A(1,3,7) 110.3589 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.2662 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.8275 -DE/DX = 0.0 ! ! A15 A(6,3,7) 106.1803 -DE/DX = 0.0 ! ! A16 A(3,4,8) 110.8269 -DE/DX = 0.0 ! ! A17 A(3,4,9) 110.2693 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.8996 -DE/DX = 0.0 ! ! A19 A(8,4,9) 106.1771 -DE/DX = 0.0 ! ! A20 A(8,4,12) 110.3545 -DE/DX = 0.0 ! ! A21 A(9,4,12) 109.2428 -DE/DX = 0.0 ! ! A22 A(2,5,11) 126.3412 -DE/DX = 0.0 ! ! A23 A(2,5,12) 114.6539 -DE/DX = 0.0 ! ! A24 A(11,5,12) 119.0049 -DE/DX = 0.0 ! ! A25 A(4,12,5) 107.2793 -DE/DX = 0.0 ! ! A26 A(4,12,13) 106.0177 -DE/DX = 0.0 ! ! A27 A(4,12,18) 111.7096 -DE/DX = 0.0 ! ! A28 A(5,12,13) 108.938 -DE/DX = 0.0 ! ! A29 A(5,12,18) 112.2168 -DE/DX = 0.0 ! ! A30 A(13,12,18) 110.4258 -DE/DX = 0.0 ! ! A31 A(12,13,14) 109.6774 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.6826 -DE/DX = 0.0 ! ! A33 A(12,13,21) 112.0445 -DE/DX = 0.0 ! ! A34 A(14,13,15) 104.9543 -DE/DX = 0.0 ! ! A35 A(14,13,21) 114.2564 -DE/DX = 0.0 ! ! A36 A(15,13,21) 103.8947 -DE/DX = 0.0 ! ! A37 A(1,14,13) 109.6789 -DE/DX = 0.0 ! ! A38 A(1,14,16) 111.6728 -DE/DX = 0.0 ! ! A39 A(1,14,20) 112.0456 -DE/DX = 0.0 ! ! A40 A(13,14,16) 104.9567 -DE/DX = 0.0 ! ! A41 A(13,14,20) 114.255 -DE/DX = 0.0 ! ! A42 A(16,14,20) 103.9005 -DE/DX = 0.0 ! ! A43 A(13,15,17) 108.8698 -DE/DX = 0.0 ! ! A44 A(14,16,17) 108.869 -DE/DX = 0.0 ! ! A45 A(15,17,16) 106.2697 -DE/DX = 0.0 ! ! A46 A(15,17,22) 107.2948 -DE/DX = 0.0 ! ! A47 A(15,17,23) 109.7438 -DE/DX = 0.0 ! ! A48 A(16,17,22) 107.2958 -DE/DX = 0.0 ! ! A49 A(16,17,23) 109.7409 -DE/DX = 0.0 ! ! A50 A(22,17,23) 116.0273 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 57.648 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -122.3455 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -56.7024 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 123.304 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -179.2873 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) 0.7192 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -54.7574 -DE/DX = 0.0 ! ! D8 D(2,1,3,6) 66.3396 -DE/DX = 0.0 ! ! D9 D(2,1,3,7) -177.2816 -DE/DX = 0.0 ! ! D10 D(14,1,3,4) 61.5304 -DE/DX = 0.0 ! ! D11 D(14,1,3,6) -177.3725 -DE/DX = 0.0 ! ! D12 D(14,1,3,7) -60.9938 -DE/DX = 0.0 ! ! D13 D(19,1,3,4) -178.1349 -DE/DX = 0.0 ! ! D14 D(19,1,3,6) -57.0379 -DE/DX = 0.0 ! ! D15 D(19,1,3,7) 59.3408 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) 53.7682 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) -62.149 -DE/DX = 0.0 ! ! D18 D(2,1,14,20) -178.242 -DE/DX = 0.0 ! ! D19 D(3,1,14,13) -61.3949 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -177.3122 -DE/DX = 0.0 ! ! D21 D(3,1,14,20) 66.5948 -DE/DX = 0.0 ! ! D22 D(19,1,14,13) 177.4319 -DE/DX = 0.0 ! ! D23 D(19,1,14,16) 61.5146 -DE/DX = 0.0 ! ! D24 D(19,1,14,20) -54.5784 -DE/DX = 0.0 ! ! D25 D(1,2,5,11) 179.9942 -DE/DX = 0.0 ! ! D26 D(1,2,5,12) 0.0167 -DE/DX = 0.0 ! ! D27 D(10,2,5,11) -0.0128 -DE/DX = 0.0 ! ! D28 D(10,2,5,12) -179.9903 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) -122.2244 -DE/DX = 0.0 ! ! D30 D(1,3,4,9) 120.5018 -DE/DX = 0.0 ! ! D31 D(1,3,4,12) 0.0163 -DE/DX = 0.0 ! ! D32 D(6,3,4,8) 117.2986 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) 0.0247 -DE/DX = 0.0 ! ! D34 D(6,3,4,12) -120.4608 -DE/DX = 0.0 ! ! D35 D(7,3,4,8) 0.0222 -DE/DX = 0.0 ! ! D36 D(7,3,4,9) -117.2516 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) 122.2629 -DE/DX = 0.0 ! ! D38 D(3,4,12,5) 54.7386 -DE/DX = 0.0 ! ! D39 D(3,4,12,13) -61.5514 -DE/DX = 0.0 ! ! D40 D(3,4,12,18) 178.11 -DE/DX = 0.0 ! ! D41 D(8,4,12,5) 177.2591 -DE/DX = 0.0 ! ! D42 D(8,4,12,13) 60.9692 -DE/DX = 0.0 ! ! D43 D(8,4,12,18) -59.3695 -DE/DX = 0.0 ! ! D44 D(9,4,12,5) -66.3655 -DE/DX = 0.0 ! ! D45 D(9,4,12,13) 177.3446 -DE/DX = 0.0 ! ! D46 D(9,4,12,18) 57.0059 -DE/DX = 0.0 ! ! D47 D(2,5,12,4) -57.6683 -DE/DX = 0.0 ! ! D48 D(2,5,12,13) 56.6777 -DE/DX = 0.0 ! ! D49 D(2,5,12,18) 179.2726 -DE/DX = 0.0 ! ! D50 D(11,5,12,4) 122.3523 -DE/DX = 0.0 ! ! D51 D(11,5,12,13) -123.3016 -DE/DX = 0.0 ! ! D52 D(11,5,12,18) -0.7067 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 61.3936 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) 177.3128 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) -66.5958 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -53.7706 -DE/DX = 0.0 ! ! D57 D(5,12,13,15) 62.1486 -DE/DX = 0.0 ! ! D58 D(5,12,13,21) 178.2399 -DE/DX = 0.0 ! ! D59 D(18,12,13,14) -177.4366 -DE/DX = 0.0 ! ! D60 D(18,12,13,15) -61.5174 -DE/DX = 0.0 ! ! D61 D(18,12,13,21) 54.5739 -DE/DX = 0.0 ! ! D62 D(12,13,14,1) 0.0045 -DE/DX = 0.0 ! ! D63 D(12,13,14,16) 120.1041 -DE/DX = 0.0 ! ! D64 D(12,13,14,20) -126.7483 -DE/DX = 0.0 ! ! D65 D(15,13,14,1) -120.1046 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) -0.005 -DE/DX = 0.0 ! ! D67 D(15,13,14,20) 113.1427 -DE/DX = 0.0 ! ! D68 D(21,13,14,1) 126.7555 -DE/DX = 0.0 ! ! D69 D(21,13,14,16) -113.1449 -DE/DX = 0.0 ! ! D70 D(21,13,14,20) 0.0027 -DE/DX = 0.0 ! ! D71 D(12,13,15,17) -103.875 -DE/DX = 0.0 ! ! D72 D(14,13,15,17) 14.8928 -DE/DX = 0.0 ! ! D73 D(21,13,15,17) 135.1653 -DE/DX = 0.0 ! ! D74 D(1,14,16,17) 103.8813 -DE/DX = 0.0 ! ! D75 D(13,14,16,17) -14.8847 -DE/DX = 0.0 ! ! D76 D(20,14,16,17) -135.1593 -DE/DX = 0.0 ! ! D77 D(13,15,17,16) -24.4443 -DE/DX = 0.0 ! ! D78 D(13,15,17,22) -138.9789 -DE/DX = 0.0 ! ! D79 D(13,15,17,23) 94.1486 -DE/DX = 0.0 ! ! D80 D(14,16,17,15) 24.4405 -DE/DX = 0.0 ! ! D81 D(14,16,17,22) 138.9745 -DE/DX = 0.0 ! ! D82 D(14,16,17,23) -94.1543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278431 -0.263176 -0.003408 2 6 0 0.155145 -0.894177 -1.374601 3 6 0 1.594637 -0.792873 0.631933 4 6 0 1.594252 -2.339434 0.631357 5 6 0 0.155126 -2.235580 -1.375278 6 1 0 2.456206 -0.410303 0.056428 7 1 0 1.710965 -0.401199 1.656186 8 1 0 1.709991 -2.731934 1.655404 9 1 0 2.455836 -2.722051 0.055967 10 1 0 0.077475 -0.254802 -2.239273 11 1 0 0.077243 -2.874077 -2.240596 12 6 0 0.277990 -2.867985 -0.004738 13 6 0 -0.873826 -2.345163 0.896799 14 6 0 -0.873478 -0.786442 0.897616 15 8 0 -2.168844 -2.717246 0.377314 16 8 0 -2.168279 -0.413175 0.378412 17 6 0 -2.771237 -1.564759 -0.241061 18 1 0 0.260815 -3.974031 -0.050992 19 1 0 0.261545 0.842914 -0.048455 20 1 0 -0.850655 -0.332604 1.906029 21 1 0 -0.851255 -2.800096 1.904733 22 1 0 -3.834286 -1.564639 0.034497 23 1 0 -2.552218 -1.564264 -1.318032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 1.554553 2.471554 0.000000 4 C 2.538732 2.860711 1.546561 0.000000 5 C 2.405745 1.341404 2.860506 2.471528 0.000000 6 H 2.183559 2.752610 1.104476 2.189762 3.267475 7 H 2.196692 3.442277 1.102739 2.195598 3.869801 8 H 3.300876 3.869861 2.195621 1.102779 3.442238 9 H 3.284917 3.268153 2.189777 1.104444 2.752886 10 H 2.244893 1.078188 3.291675 3.858344 2.162406 11 H 3.444168 2.162411 3.858150 3.291697 1.078202 12 C 2.604810 2.405730 2.538701 1.554518 1.514401 13 C 2.544158 2.885031 2.927981 2.482318 2.496615 14 C 1.553237 2.496527 2.482383 2.927861 2.885148 15 O 3.486627 3.434198 4.234600 3.790537 2.950325 16 O 2.480862 2.950037 3.790512 4.234512 3.434355 17 C 3.324315 3.209098 4.518715 4.518708 3.209369 18 H 3.711202 3.353895 3.516423 2.217106 2.187947 19 H 1.107136 2.188029 2.217175 3.516475 3.353940 20 H 2.219370 3.477000 2.795464 3.410238 3.924269 21 H 3.369444 3.924207 3.410476 2.795388 3.477061 22 H 4.313894 4.283764 5.515955 5.515938 4.284044 23 H 3.381367 2.789630 4.646915 4.646958 2.789920 6 7 8 9 10 6 H 0.000000 7 H 1.764849 0.000000 8 H 2.916081 2.330735 0.000000 9 H 2.311748 2.915799 1.764818 0.000000 10 H 3.309499 4.226620 4.895895 4.124565 0.000000 11 H 4.123829 4.895823 4.226687 3.309836 2.619276 12 C 3.284596 3.301078 2.196635 2.183574 3.444137 13 C 3.941957 3.322169 2.720511 3.454808 3.887098 14 C 3.454834 2.720879 3.321670 3.941990 3.320697 15 O 5.178421 4.696009 4.084004 4.635834 4.237465 16 O 4.635681 4.084284 4.695564 5.178543 3.452646 17 C 5.361663 5.004353 5.004026 5.361888 3.718064 18 H 4.187056 4.216932 2.560215 2.529231 4.319126 19 H 2.529445 2.560163 4.216712 4.187456 2.457345 20 H 3.789774 2.574689 3.518025 4.479405 4.248647 21 H 4.479580 3.518728 2.574255 3.789575 4.951146 22 H 6.395566 5.893494 5.893124 6.395756 4.710369 23 H 5.320252 5.326671 5.326461 5.320615 3.078744 11 12 13 14 15 11 H 0.000000 12 C 2.244860 0.000000 13 C 3.320773 1.553317 0.000000 14 C 3.887219 2.544199 1.558721 0.000000 15 O 3.452963 2.481065 1.444085 2.382581 0.000000 16 O 4.237642 3.486707 2.382626 1.444095 2.304071 17 C 3.718372 3.324460 2.346044 2.346029 1.439962 18 H 2.457227 1.107145 2.199757 3.513859 2.768790 19 H 4.319198 3.711194 3.513746 2.199575 4.331607 20 H 4.951220 3.369426 2.251549 1.106067 3.124277 21 H 4.248686 2.219433 1.106076 2.251573 2.018890 22 H 4.710704 4.314054 3.180739 3.180715 2.054196 23 H 3.079091 3.381495 2.886569 2.886568 2.085795 16 17 18 19 20 16 O 0.000000 17 C 1.439948 0.000000 18 H 4.331810 3.877377 0.000000 19 H 2.768397 3.877081 4.816946 0.000000 20 H 2.018969 3.133183 4.280804 2.537487 0.000000 21 H 3.124356 3.133181 2.537653 4.280746 2.467492 22 H 2.054197 1.098182 4.752087 4.751739 3.731299 23 H 2.085746 1.099016 3.914782 3.914537 3.847970 21 22 23 21 H 0.000000 22 H 3.731302 0.000000 23 H 3.847957 1.863607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723864 -1.302421 0.098868 2 6 0 0.600467 -0.670788 1.469761 3 6 0 2.040322 -0.773323 -0.536451 4 6 0 2.040313 0.773238 -0.536554 5 6 0 0.600775 0.670615 1.469849 6 1 0 2.901686 -1.155850 0.039388 7 1 0 2.156751 -1.165474 -1.560510 8 1 0 2.156345 1.165260 -1.560750 9 1 0 2.901880 1.155897 0.038835 10 1 0 0.522475 -1.309765 2.334697 11 1 0 0.522881 1.309510 2.334872 12 6 0 0.724058 1.302389 0.099056 13 6 0 -0.427712 0.779452 -0.802475 14 6 0 -0.427744 -0.779270 -0.802608 15 8 0 -1.722740 1.152079 -0.283402 16 8 0 -1.722735 -1.151993 -0.283490 17 6 0 -2.325533 0.000010 0.335361 18 1 0 0.707143 2.408459 0.144821 19 1 0 0.706700 -2.408487 0.144397 20 1 0 -0.404837 -1.233555 -1.810817 21 1 0 -0.404835 1.233937 -1.810604 22 1 0 -3.388528 0.000028 0.059599 23 1 0 -2.106722 -0.000066 1.412375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268881 1.1689545 1.0615514 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16104 -1.10569 -1.04410 -0.96522 -0.96059 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80246 -0.77610 -0.76451 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63775 -0.61711 -0.58688 Alpha occ. eigenvalues -- -0.55833 -0.53872 -0.51921 -0.51503 -0.50930 Alpha occ. eigenvalues -- -0.48820 -0.48547 -0.47209 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11365 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17154 0.19035 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122518 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159107 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271150 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858617 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854591 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122509 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899154 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899158 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.483802 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.483811 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773277 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858975 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858970 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862662 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862660 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865802 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884063 Mulliken charges: 1 1 C -0.122518 2 C -0.159107 3 C -0.271133 4 C -0.271150 5 C -0.159125 6 H 0.141383 7 H 0.132149 8 H 0.132151 9 H 0.141378 10 H 0.145406 11 H 0.145409 12 C -0.122509 13 C 0.100846 14 C 0.100842 15 O -0.483802 16 O -0.483811 17 C 0.226723 18 H 0.141025 19 H 0.141030 20 H 0.137338 21 H 0.137340 22 H 0.134198 23 H 0.115937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018513 2 C -0.013700 3 C 0.002399 4 C 0.002378 5 C -0.013717 12 C 0.018517 13 C 0.238186 14 C 0.238179 15 O -0.483802 16 O -0.483811 17 C 0.476859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2775 Y= 0.0000 Z= -0.0398 Tot= 2.2779 N-N= 3.880168347431D+02 E-N=-6.996321396634D+02 KE=-3.767587426726D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C9H12O2|YF2715|18-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.2784310788,-0.2631759783,-0.0034075474|C,0.15514 52401,-0.894176794,-1.3746011553|C,1.5946374432,-0.7928733382,0.631933 3512|C,1.5942515423,-2.3394343488,0.6313574221|C,0.155125905,-2.235580 2934,-1.3752776964|H,2.4562063664,-0.410303083,0.0564283432|H,1.710964 9207,-0.4011991649,1.6561858384|H,1.7099905406,-2.7319335042,1.6554037 206|H,2.4558361177,-2.7220506151,0.0559668907|H,0.0774754242,-0.254801 7865,-2.2392725306|H,0.0772432236,-2.8740770555,-2.2405958064|C,0.2779 903098,-2.8679854587,-0.0047379419|C,-0.8738262698,-2.3451628419,0.896 7994195|C,-0.8734780707,-0.7864416305,0.8976163667|O,-2.168844115,-2.7 172461459,0.3773139921|O,-2.1682785066,-0.4131751889,0.3784121223|C,-2 .7712369334,-1.5647593085,-0.2410606352|H,0.2608152841,-3.9740308691,- 0.0509918766|H,0.2615454113,0.8429143909,-0.0484546823|H,-0.8506549208 ,-0.3326039161,1.9060286558|H,-0.8512545624,-2.8000957058,1.9047334629 |H,-3.8342856813,-1.5646389779,0.0344965439|H,-2.5522180377,-1.5642642 057,-1.3180317473||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|RM SD=6.076e-009|RMSF=1.460e-005|Dipole=0.8960431,-0.0002426,0.0158404|PG =C01 [X(C9H12O2)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 15:55:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2784310788,-0.2631759783,-0.0034075474 C,0,0.1551452401,-0.894176794,-1.3746011553 C,0,1.5946374432,-0.7928733382,0.6319333512 C,0,1.5942515423,-2.3394343488,0.6313574221 C,0,0.155125905,-2.2355802934,-1.3752776964 H,0,2.4562063664,-0.410303083,0.0564283432 H,0,1.7109649207,-0.4011991649,1.6561858384 H,0,1.7099905406,-2.7319335042,1.6554037206 H,0,2.4558361177,-2.7220506151,0.0559668907 H,0,0.0774754242,-0.2548017865,-2.2392725306 H,0,0.0772432236,-2.8740770555,-2.2405958064 C,0,0.2779903098,-2.8679854587,-0.0047379419 C,0,-0.8738262698,-2.3451628419,0.8967994195 C,0,-0.8734780707,-0.7864416305,0.8976163667 O,0,-2.168844115,-2.7172461459,0.3773139921 O,0,-2.1682785066,-0.4131751889,0.3784121223 C,0,-2.7712369334,-1.5647593085,-0.2410606352 H,0,0.2608152841,-3.9740308691,-0.0509918766 H,0,0.2615454113,0.8429143909,-0.0484546823 H,0,-0.8506549208,-0.3326039161,1.9060286558 H,0,-0.8512545624,-2.8000957058,1.9047334629 H,0,-3.8342856813,-1.5646389779,0.0344965439 H,0,-2.5522180377,-1.5642642057,-1.3180317473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5532 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1071 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0782 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5466 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.1045 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1027 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.1044 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0782 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.5144 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.5533 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.1071 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5587 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4441 calculate D2E/DX2 analytically ! ! R19 R(13,21) 1.1061 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4441 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.1061 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.44 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.2771 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 108.9344 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.2211 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 106.0239 calculate D2E/DX2 analytically ! ! A5 A(3,1,19) 111.7131 calculate D2E/DX2 analytically ! ! A6 A(14,1,19) 110.4177 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 114.6525 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.0056 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 126.342 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 109.8998 calculate D2E/DX2 analytically ! ! A11 A(1,3,6) 109.2375 calculate D2E/DX2 analytically ! ! A12 A(1,3,7) 110.3589 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 110.2662 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 110.8275 calculate D2E/DX2 analytically ! ! A15 A(6,3,7) 106.1803 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 110.8269 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 110.2693 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 109.8996 calculate D2E/DX2 analytically ! ! A19 A(8,4,9) 106.1771 calculate D2E/DX2 analytically ! ! A20 A(8,4,12) 110.3545 calculate D2E/DX2 analytically ! ! A21 A(9,4,12) 109.2428 calculate D2E/DX2 analytically ! ! A22 A(2,5,11) 126.3412 calculate D2E/DX2 analytically ! ! A23 A(2,5,12) 114.6539 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 119.0049 calculate D2E/DX2 analytically ! ! A25 A(4,12,5) 107.2793 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 106.0177 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 111.7096 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 108.938 calculate D2E/DX2 analytically ! ! A29 A(5,12,18) 112.2168 calculate D2E/DX2 analytically ! ! A30 A(13,12,18) 110.4258 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 109.6774 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 111.6826 calculate D2E/DX2 analytically ! ! A33 A(12,13,21) 112.0445 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 104.9543 calculate D2E/DX2 analytically ! ! A35 A(14,13,21) 114.2564 calculate D2E/DX2 analytically ! ! A36 A(15,13,21) 103.8947 calculate D2E/DX2 analytically ! ! A37 A(1,14,13) 109.6789 calculate D2E/DX2 analytically ! ! A38 A(1,14,16) 111.6728 calculate D2E/DX2 analytically ! ! A39 A(1,14,20) 112.0456 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 104.9567 calculate D2E/DX2 analytically ! ! A41 A(13,14,20) 114.255 calculate D2E/DX2 analytically ! ! A42 A(16,14,20) 103.9005 calculate D2E/DX2 analytically ! ! A43 A(13,15,17) 108.8698 calculate D2E/DX2 analytically ! ! A44 A(14,16,17) 108.869 calculate D2E/DX2 analytically ! ! A45 A(15,17,16) 106.2697 calculate D2E/DX2 analytically ! ! A46 A(15,17,22) 107.2948 calculate D2E/DX2 analytically ! ! A47 A(15,17,23) 109.7438 calculate D2E/DX2 analytically ! ! A48 A(16,17,22) 107.2958 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.7409 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 116.0273 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 57.648 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -122.3455 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -56.7024 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 123.304 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,5) -179.2873 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,10) 0.7192 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) -54.7574 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,6) 66.3396 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,7) -177.2816 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,4) 61.5304 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,6) -177.3725 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,7) -60.9938 calculate D2E/DX2 analytically ! ! D13 D(19,1,3,4) -178.1349 calculate D2E/DX2 analytically ! ! D14 D(19,1,3,6) -57.0379 calculate D2E/DX2 analytically ! ! D15 D(19,1,3,7) 59.3408 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,13) 53.7682 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,16) -62.149 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,20) -178.242 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,13) -61.3949 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -177.3122 calculate D2E/DX2 analytically ! ! D21 D(3,1,14,20) 66.5948 calculate D2E/DX2 analytically ! ! D22 D(19,1,14,13) 177.4319 calculate D2E/DX2 analytically ! ! D23 D(19,1,14,16) 61.5146 calculate D2E/DX2 analytically ! ! D24 D(19,1,14,20) -54.5784 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,11) 179.9942 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,12) 0.0167 calculate D2E/DX2 analytically ! ! D27 D(10,2,5,11) -0.0128 calculate D2E/DX2 analytically ! ! D28 D(10,2,5,12) -179.9903 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,8) -122.2244 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,9) 120.5018 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,12) 0.0163 calculate D2E/DX2 analytically ! ! D32 D(6,3,4,8) 117.2986 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,9) 0.0247 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,12) -120.4608 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,8) 0.0222 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,9) -117.2516 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,12) 122.2629 calculate D2E/DX2 analytically ! ! D38 D(3,4,12,5) 54.7386 calculate D2E/DX2 analytically ! ! D39 D(3,4,12,13) -61.5514 calculate D2E/DX2 analytically ! ! D40 D(3,4,12,18) 178.11 calculate D2E/DX2 analytically ! ! D41 D(8,4,12,5) 177.2591 calculate D2E/DX2 analytically ! ! D42 D(8,4,12,13) 60.9692 calculate D2E/DX2 analytically ! ! D43 D(8,4,12,18) -59.3695 calculate D2E/DX2 analytically ! ! D44 D(9,4,12,5) -66.3655 calculate D2E/DX2 analytically ! ! D45 D(9,4,12,13) 177.3446 calculate D2E/DX2 analytically ! ! D46 D(9,4,12,18) 57.0059 calculate D2E/DX2 analytically ! ! D47 D(2,5,12,4) -57.6683 calculate D2E/DX2 analytically ! ! D48 D(2,5,12,13) 56.6777 calculate D2E/DX2 analytically ! ! D49 D(2,5,12,18) 179.2726 calculate D2E/DX2 analytically ! ! D50 D(11,5,12,4) 122.3523 calculate D2E/DX2 analytically ! ! D51 D(11,5,12,13) -123.3016 calculate D2E/DX2 analytically ! ! D52 D(11,5,12,18) -0.7067 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,14) 61.3936 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,15) 177.3128 calculate D2E/DX2 analytically ! ! D55 D(4,12,13,21) -66.5958 calculate D2E/DX2 analytically ! ! D56 D(5,12,13,14) -53.7706 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,15) 62.1486 calculate D2E/DX2 analytically ! ! D58 D(5,12,13,21) 178.2399 calculate D2E/DX2 analytically ! ! D59 D(18,12,13,14) -177.4366 calculate D2E/DX2 analytically ! ! D60 D(18,12,13,15) -61.5174 calculate D2E/DX2 analytically ! ! D61 D(18,12,13,21) 54.5739 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,1) 0.0045 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,16) 120.1041 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,20) -126.7483 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,1) -120.1046 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) -0.005 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,20) 113.1427 calculate D2E/DX2 analytically ! ! D68 D(21,13,14,1) 126.7555 calculate D2E/DX2 analytically ! ! D69 D(21,13,14,16) -113.1449 calculate D2E/DX2 analytically ! ! D70 D(21,13,14,20) 0.0027 calculate D2E/DX2 analytically ! ! D71 D(12,13,15,17) -103.875 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,17) 14.8928 calculate D2E/DX2 analytically ! ! D73 D(21,13,15,17) 135.1653 calculate D2E/DX2 analytically ! ! D74 D(1,14,16,17) 103.8813 calculate D2E/DX2 analytically ! ! D75 D(13,14,16,17) -14.8847 calculate D2E/DX2 analytically ! ! D76 D(20,14,16,17) -135.1593 calculate D2E/DX2 analytically ! ! D77 D(13,15,17,16) -24.4443 calculate D2E/DX2 analytically ! ! D78 D(13,15,17,22) -138.9789 calculate D2E/DX2 analytically ! ! D79 D(13,15,17,23) 94.1486 calculate D2E/DX2 analytically ! ! D80 D(14,16,17,15) 24.4405 calculate D2E/DX2 analytically ! ! D81 D(14,16,17,22) 138.9745 calculate D2E/DX2 analytically ! ! D82 D(14,16,17,23) -94.1543 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 0.278431 -0.263176 -0.003408 2 6 0 0.155145 -0.894177 -1.374601 3 6 0 1.594637 -0.792873 0.631933 4 6 0 1.594252 -2.339434 0.631357 5 6 0 0.155126 -2.235580 -1.375278 6 1 0 2.456206 -0.410303 0.056428 7 1 0 1.710965 -0.401199 1.656186 8 1 0 1.709991 -2.731934 1.655404 9 1 0 2.455836 -2.722051 0.055967 10 1 0 0.077475 -0.254802 -2.239273 11 1 0 0.077243 -2.874077 -2.240596 12 6 0 0.277990 -2.867985 -0.004738 13 6 0 -0.873826 -2.345163 0.896799 14 6 0 -0.873478 -0.786442 0.897616 15 8 0 -2.168844 -2.717246 0.377314 16 8 0 -2.168279 -0.413175 0.378412 17 6 0 -2.771237 -1.564759 -0.241061 18 1 0 0.260815 -3.974031 -0.050992 19 1 0 0.261545 0.842914 -0.048455 20 1 0 -0.850655 -0.332604 1.906029 21 1 0 -0.851255 -2.800096 1.904733 22 1 0 -3.834286 -1.564639 0.034497 23 1 0 -2.552218 -1.564264 -1.318032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 1.554553 2.471554 0.000000 4 C 2.538732 2.860711 1.546561 0.000000 5 C 2.405745 1.341404 2.860506 2.471528 0.000000 6 H 2.183559 2.752610 1.104476 2.189762 3.267475 7 H 2.196692 3.442277 1.102739 2.195598 3.869801 8 H 3.300876 3.869861 2.195621 1.102779 3.442238 9 H 3.284917 3.268153 2.189777 1.104444 2.752886 10 H 2.244893 1.078188 3.291675 3.858344 2.162406 11 H 3.444168 2.162411 3.858150 3.291697 1.078202 12 C 2.604810 2.405730 2.538701 1.554518 1.514401 13 C 2.544158 2.885031 2.927981 2.482318 2.496615 14 C 1.553237 2.496527 2.482383 2.927861 2.885148 15 O 3.486627 3.434198 4.234600 3.790537 2.950325 16 O 2.480862 2.950037 3.790512 4.234512 3.434355 17 C 3.324315 3.209098 4.518715 4.518708 3.209369 18 H 3.711202 3.353895 3.516423 2.217106 2.187947 19 H 1.107136 2.188029 2.217175 3.516475 3.353940 20 H 2.219370 3.477000 2.795464 3.410238 3.924269 21 H 3.369444 3.924207 3.410476 2.795388 3.477061 22 H 4.313894 4.283764 5.515955 5.515938 4.284044 23 H 3.381367 2.789630 4.646915 4.646958 2.789920 6 7 8 9 10 6 H 0.000000 7 H 1.764849 0.000000 8 H 2.916081 2.330735 0.000000 9 H 2.311748 2.915799 1.764818 0.000000 10 H 3.309499 4.226620 4.895895 4.124565 0.000000 11 H 4.123829 4.895823 4.226687 3.309836 2.619276 12 C 3.284596 3.301078 2.196635 2.183574 3.444137 13 C 3.941957 3.322169 2.720511 3.454808 3.887098 14 C 3.454834 2.720879 3.321670 3.941990 3.320697 15 O 5.178421 4.696009 4.084004 4.635834 4.237465 16 O 4.635681 4.084284 4.695564 5.178543 3.452646 17 C 5.361663 5.004353 5.004026 5.361888 3.718064 18 H 4.187056 4.216932 2.560215 2.529231 4.319126 19 H 2.529445 2.560163 4.216712 4.187456 2.457345 20 H 3.789774 2.574689 3.518025 4.479405 4.248647 21 H 4.479580 3.518728 2.574255 3.789575 4.951146 22 H 6.395566 5.893494 5.893124 6.395756 4.710369 23 H 5.320252 5.326671 5.326461 5.320615 3.078744 11 12 13 14 15 11 H 0.000000 12 C 2.244860 0.000000 13 C 3.320773 1.553317 0.000000 14 C 3.887219 2.544199 1.558721 0.000000 15 O 3.452963 2.481065 1.444085 2.382581 0.000000 16 O 4.237642 3.486707 2.382626 1.444095 2.304071 17 C 3.718372 3.324460 2.346044 2.346029 1.439962 18 H 2.457227 1.107145 2.199757 3.513859 2.768790 19 H 4.319198 3.711194 3.513746 2.199575 4.331607 20 H 4.951220 3.369426 2.251549 1.106067 3.124277 21 H 4.248686 2.219433 1.106076 2.251573 2.018890 22 H 4.710704 4.314054 3.180739 3.180715 2.054196 23 H 3.079091 3.381495 2.886569 2.886568 2.085795 16 17 18 19 20 16 O 0.000000 17 C 1.439948 0.000000 18 H 4.331810 3.877377 0.000000 19 H 2.768397 3.877081 4.816946 0.000000 20 H 2.018969 3.133183 4.280804 2.537487 0.000000 21 H 3.124356 3.133181 2.537653 4.280746 2.467492 22 H 2.054197 1.098182 4.752087 4.751739 3.731299 23 H 2.085746 1.099016 3.914782 3.914537 3.847970 21 22 23 21 H 0.000000 22 H 3.731302 0.000000 23 H 3.847957 1.863607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723864 -1.302421 0.098868 2 6 0 0.600467 -0.670788 1.469761 3 6 0 2.040322 -0.773323 -0.536451 4 6 0 2.040313 0.773238 -0.536554 5 6 0 0.600775 0.670615 1.469849 6 1 0 2.901686 -1.155850 0.039388 7 1 0 2.156751 -1.165474 -1.560510 8 1 0 2.156345 1.165260 -1.560750 9 1 0 2.901880 1.155897 0.038835 10 1 0 0.522475 -1.309765 2.334697 11 1 0 0.522881 1.309510 2.334872 12 6 0 0.724058 1.302389 0.099056 13 6 0 -0.427712 0.779452 -0.802475 14 6 0 -0.427744 -0.779270 -0.802608 15 8 0 -1.722740 1.152079 -0.283402 16 8 0 -1.722735 -1.151993 -0.283490 17 6 0 -2.325533 0.000010 0.335361 18 1 0 0.707143 2.408459 0.144821 19 1 0 0.706700 -2.408487 0.144397 20 1 0 -0.404837 -1.233555 -1.810817 21 1 0 -0.404835 1.233937 -1.810604 22 1 0 -3.388528 0.000028 0.059599 23 1 0 -2.106722 -0.000066 1.412375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268881 1.1689545 1.0615514 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0168347431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057339574 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16104 -1.10569 -1.04410 -0.96522 -0.96059 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80246 -0.77610 -0.76451 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63775 -0.61711 -0.58688 Alpha occ. eigenvalues -- -0.55833 -0.53872 -0.51921 -0.51503 -0.50930 Alpha occ. eigenvalues -- -0.48820 -0.48547 -0.47209 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11365 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17154 0.19035 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122518 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159107 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271150 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858617 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854591 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122509 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899154 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899158 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.483802 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.483811 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773277 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858975 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858970 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862662 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862660 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865802 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884063 Mulliken charges: 1 1 C -0.122518 2 C -0.159107 3 C -0.271133 4 C -0.271150 5 C -0.159125 6 H 0.141383 7 H 0.132149 8 H 0.132151 9 H 0.141378 10 H 0.145406 11 H 0.145409 12 C -0.122509 13 C 0.100846 14 C 0.100842 15 O -0.483802 16 O -0.483811 17 C 0.226723 18 H 0.141025 19 H 0.141030 20 H 0.137338 21 H 0.137340 22 H 0.134198 23 H 0.115937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018513 2 C -0.013700 3 C 0.002399 4 C 0.002378 5 C -0.013717 12 C 0.018517 13 C 0.238186 14 C 0.238179 15 O -0.483802 16 O -0.483811 17 C 0.476859 APT charges: 1 1 C -0.121311 2 C -0.180130 3 C -0.278359 4 C -0.278385 5 C -0.180160 6 H 0.137276 7 H 0.128524 8 H 0.128517 9 H 0.137285 10 H 0.162878 11 H 0.162883 12 C -0.121298 13 C 0.267619 14 C 0.267581 15 O -0.648330 16 O -0.648334 17 C 0.472355 18 H 0.125625 19 H 0.125633 20 H 0.093291 21 H 0.093291 22 H 0.108885 23 H 0.044639 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004322 2 C -0.017252 3 C -0.012559 4 C -0.012583 5 C -0.017277 12 C 0.004327 13 C 0.360910 14 C 0.360872 15 O -0.648330 16 O -0.648334 17 C 0.625879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2775 Y= 0.0000 Z= -0.0398 Tot= 2.2779 N-N= 3.880168347431D+02 E-N=-6.996321396672D+02 KE=-3.767587426631D+01 Exact polarizability: 67.210 0.006 75.393 -4.160 0.001 58.123 Approx polarizability: 46.590 0.006 61.821 -5.058 0.001 43.061 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2322 -0.0479 -0.0031 2.1631 2.6574 3.9727 Low frequencies --- 101.4761 185.1342 224.1983 Diagonal vibrational polarizability: 11.8139636 6.1742563 12.3909516 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 -- 101.4760 185.1342 224.1983 Red. masses -- 4.5764 2.5969 1.8994 Frc consts -- 0.0278 0.0524 0.0562 IR Inten -- 0.3357 7.1970 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.07 0.02 0.00 0.04 0.01 -0.02 -0.03 2 6 -0.06 0.12 0.03 0.11 0.00 0.04 -0.02 -0.08 -0.01 3 6 0.00 -0.08 0.11 -0.02 0.00 -0.06 0.08 0.01 0.14 4 6 0.00 -0.08 -0.11 -0.02 0.00 -0.06 -0.08 0.01 -0.14 5 6 0.06 0.12 -0.03 0.11 0.00 0.04 0.02 -0.08 0.01 6 1 -0.06 0.00 0.24 0.02 0.00 -0.12 -0.01 0.21 0.41 7 1 0.09 -0.22 0.17 -0.09 0.00 -0.06 0.35 -0.17 0.24 8 1 -0.09 -0.22 -0.17 -0.09 0.00 -0.06 -0.35 -0.17 -0.24 9 1 0.06 0.00 -0.24 0.02 0.00 -0.12 0.01 0.21 -0.41 10 1 -0.11 0.17 0.06 0.17 0.00 0.05 -0.05 -0.10 -0.03 11 1 0.11 0.17 -0.06 0.17 0.00 0.05 0.05 -0.10 0.03 12 6 0.07 0.03 -0.07 0.02 0.00 0.04 -0.01 -0.02 0.03 13 6 -0.03 0.05 0.05 0.00 0.00 0.07 -0.01 0.04 0.01 14 6 0.03 0.05 -0.05 0.00 0.00 0.07 0.01 0.04 -0.01 15 8 0.03 -0.03 0.27 0.00 0.02 0.03 -0.04 0.02 -0.04 16 8 -0.03 -0.03 -0.27 0.00 -0.02 0.03 0.04 0.02 0.04 17 6 0.00 -0.16 0.00 -0.21 0.00 -0.22 0.00 0.03 0.00 18 1 0.14 0.04 -0.13 0.02 0.00 0.04 0.01 -0.02 0.10 19 1 -0.14 0.04 0.13 0.02 0.00 0.04 -0.01 -0.02 -0.10 20 1 0.18 0.11 -0.07 0.02 0.02 0.06 -0.01 0.06 -0.02 21 1 -0.18 0.11 0.07 0.02 -0.02 0.06 0.01 0.06 0.02 22 1 0.00 -0.07 0.00 -0.11 0.00 -0.60 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 -0.14 0.00 0.08 0.00 4 5 6 A A A Frequencies -- 238.9527 317.5757 352.5161 Red. masses -- 4.0518 4.6106 2.7533 Frc consts -- 0.1363 0.2740 0.2016 IR Inten -- 13.7205 0.7917 1.9254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.10 0.07 -0.04 0.03 -0.03 0.00 -0.09 2 6 0.17 0.00 0.11 0.05 -0.06 0.03 0.13 0.00 -0.07 3 6 -0.07 0.00 -0.02 0.04 0.15 0.04 0.09 0.00 0.14 4 6 -0.07 0.00 -0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 5 6 0.17 0.00 0.11 -0.05 -0.06 -0.03 0.13 0.00 -0.07 6 1 -0.02 0.00 -0.11 0.05 0.26 0.10 -0.04 0.01 0.36 7 1 -0.17 0.00 -0.03 0.12 0.12 0.07 0.33 -0.01 0.18 8 1 -0.17 0.00 -0.03 -0.12 0.12 -0.07 0.33 0.01 0.18 9 1 -0.02 0.00 -0.11 -0.05 0.26 -0.10 -0.04 -0.01 0.36 10 1 0.36 0.00 0.13 0.12 -0.04 0.04 0.33 0.00 -0.06 11 1 0.36 0.00 0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.06 12 6 -0.03 0.00 0.10 -0.07 -0.04 -0.03 -0.03 0.00 -0.09 13 6 0.00 0.00 0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 14 6 0.00 0.00 0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 15 8 -0.11 -0.03 -0.21 0.20 0.05 0.12 -0.08 0.00 0.01 16 8 -0.11 0.03 -0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 17 6 0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 0.02 18 1 -0.04 0.00 0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 19 1 -0.04 0.00 0.11 0.26 -0.04 0.02 -0.06 0.00 -0.13 20 1 0.13 0.01 0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 21 1 0.13 -0.01 0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 22 1 -0.01 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 0.03 23 1 0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 376.0157 457.2977 527.7164 Red. masses -- 3.3040 4.1013 3.5174 Frc consts -- 0.2752 0.5053 0.5771 IR Inten -- 0.3363 3.0895 0.1491 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.04 0.17 0.02 -0.01 -0.08 0.06 -0.13 2 6 0.23 -0.02 0.04 -0.07 0.00 -0.03 0.13 0.12 -0.10 3 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 4 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 5 6 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 -0.13 0.12 0.10 6 1 0.10 -0.08 -0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 7 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 8 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 9 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 10 1 0.58 0.00 0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 11 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 12 6 -0.09 -0.03 -0.04 0.17 -0.02 -0.01 0.08 0.06 0.13 13 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 14 6 0.07 0.06 0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 15 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 16 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 17 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 18 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 19 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 20 1 0.13 0.04 0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 21 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 22 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 589.2047 621.6323 689.9246 Red. masses -- 4.2531 6.6807 6.7932 Frc consts -- 0.8699 1.5210 1.9051 IR Inten -- 0.1710 2.2257 0.1022 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 -0.09 -0.01 0.36 0.00 0.01 0.03 -0.01 2 6 -0.08 0.14 -0.14 -0.02 0.01 0.24 0.00 0.00 0.00 3 6 0.17 -0.13 -0.08 0.13 0.04 -0.07 0.03 0.01 -0.01 4 6 -0.17 -0.13 0.08 0.13 -0.04 -0.07 0.03 -0.01 -0.01 5 6 0.08 0.14 0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 6 1 0.21 -0.06 -0.11 0.08 -0.09 -0.08 -0.01 0.02 0.06 7 1 0.24 -0.06 -0.10 0.02 -0.06 -0.05 0.09 -0.03 0.01 8 1 -0.24 -0.06 0.10 0.02 0.06 -0.05 0.09 0.03 0.01 9 1 -0.21 -0.06 0.11 0.08 0.09 -0.08 -0.01 -0.02 0.06 10 1 -0.36 0.06 -0.21 0.05 -0.19 0.08 -0.08 -0.01 -0.02 11 1 0.36 0.06 0.21 0.05 0.19 0.08 -0.08 0.01 -0.02 12 6 -0.15 -0.01 0.09 -0.01 -0.36 0.00 0.01 -0.03 -0.01 13 6 -0.05 -0.09 0.04 -0.09 -0.05 -0.19 -0.13 0.07 0.10 14 6 0.05 -0.09 -0.04 -0.09 0.05 -0.19 -0.13 -0.07 0.10 15 8 -0.01 0.06 0.03 -0.01 0.01 0.02 -0.05 0.36 0.01 16 8 0.01 0.06 -0.03 -0.01 -0.01 0.02 -0.05 -0.36 0.01 17 6 0.00 0.07 0.00 -0.02 0.00 0.01 0.22 0.00 -0.20 18 1 -0.17 -0.01 -0.08 -0.04 -0.34 -0.01 0.08 -0.02 -0.02 19 1 0.17 -0.01 0.08 -0.04 0.34 -0.01 0.08 0.02 -0.02 20 1 0.00 -0.11 -0.03 -0.09 -0.19 -0.07 0.06 0.16 0.00 21 1 0.00 -0.11 0.03 -0.09 0.19 -0.07 0.06 -0.16 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 0.01 0.17 0.00 0.11 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.59 0.00 -0.26 13 14 15 A A A Frequencies -- 753.8104 787.0759 834.8900 Red. masses -- 5.4726 1.2791 1.4773 Frc consts -- 1.8322 0.4669 0.6067 IR Inten -- 0.6017 21.4398 55.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 2 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 3 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 4 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 5 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 6 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 7 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 8 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 9 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 10 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 11 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 12 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 13 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 14 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 15 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 16 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 17 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 19 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 0.01 -0.01 20 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 21 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 22 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 23 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5559 912.3664 924.6648 Red. masses -- 2.9528 2.4798 3.2016 Frc consts -- 1.3891 1.2162 1.6128 IR Inten -- 31.1424 17.3653 12.7736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 2 6 -0.02 -0.03 0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 3 6 0.09 -0.01 0.02 -0.01 0.01 0.03 0.00 -0.06 -0.03 4 6 -0.09 -0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 0.03 5 6 0.02 -0.03 -0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 6 1 0.25 0.04 -0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 7 1 -0.13 0.01 -0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 8 1 0.13 0.01 0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 9 1 -0.25 0.04 0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 10 1 0.07 0.12 0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 11 1 -0.07 0.12 -0.24 -0.13 0.10 -0.12 -0.01 -0.21 0.03 12 6 -0.03 0.03 -0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 13 6 0.03 -0.03 0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 14 6 -0.03 -0.02 -0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 15 8 0.02 -0.05 -0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 16 8 -0.02 -0.05 0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 17 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 18 1 0.00 0.05 -0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 19 1 0.00 0.05 0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 20 1 -0.06 0.24 -0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 21 1 0.06 0.24 0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 22 1 0.00 0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6734 965.6217 966.1394 Red. masses -- 1.5861 2.2653 1.8368 Frc consts -- 0.8517 1.2445 1.0102 IR Inten -- 5.6242 1.0005 0.4590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.06 0.08 -0.04 -0.03 -0.04 -0.02 2 6 -0.12 0.00 -0.07 0.01 0.00 -0.02 -0.10 0.01 0.08 3 6 0.03 0.00 0.07 -0.11 0.14 0.07 0.03 0.00 -0.12 4 6 -0.03 0.00 -0.07 -0.11 -0.14 0.06 -0.04 0.00 0.12 5 6 0.12 0.00 0.07 0.00 0.00 -0.02 0.10 0.01 -0.08 6 1 0.16 -0.01 -0.17 -0.08 0.11 0.04 -0.12 0.04 0.16 7 1 -0.26 -0.03 0.02 -0.09 0.18 0.02 0.41 0.11 -0.08 8 1 0.26 -0.03 -0.02 -0.06 -0.19 0.02 -0.41 0.10 0.08 9 1 -0.16 -0.01 0.17 -0.08 -0.11 0.04 0.11 0.04 -0.16 10 1 0.57 -0.10 -0.07 0.05 -0.09 -0.09 0.33 0.19 0.24 11 1 -0.57 -0.10 0.07 0.07 0.08 -0.08 -0.33 0.19 -0.25 12 6 0.00 0.02 -0.01 0.06 -0.08 -0.04 0.03 -0.05 0.02 13 6 0.00 0.00 -0.02 -0.03 0.06 0.03 0.01 0.01 -0.01 14 6 0.00 0.00 0.02 -0.03 -0.06 0.03 -0.01 0.00 0.01 15 8 0.01 0.01 0.00 0.01 -0.03 -0.02 0.01 0.03 -0.01 16 8 -0.01 0.01 0.00 0.01 0.02 -0.02 -0.01 0.03 0.01 17 6 0.00 -0.03 0.00 0.05 0.00 0.02 0.00 -0.07 0.00 18 1 -0.02 0.01 0.01 0.54 -0.06 -0.13 0.02 -0.03 0.00 19 1 0.02 0.01 -0.01 0.54 0.06 -0.13 0.00 -0.03 -0.01 20 1 -0.02 -0.06 0.05 -0.04 -0.11 0.05 -0.09 0.01 0.00 21 1 0.02 -0.06 -0.05 -0.05 0.11 0.05 0.09 0.01 0.00 22 1 0.00 -0.06 0.00 0.09 0.00 -0.22 0.00 -0.19 0.00 23 1 0.00 0.03 0.00 -0.14 0.00 0.04 0.00 0.07 0.00 22 23 24 A A A Frequencies -- 988.4510 1000.1480 1034.6972 Red. masses -- 1.8848 1.7095 2.0051 Frc consts -- 1.0850 1.0075 1.2648 IR Inten -- 42.0627 14.3821 3.5344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.04 -0.01 0.01 0.02 -0.11 -0.07 2 6 0.05 0.01 0.02 0.01 0.00 0.00 -0.01 -0.02 0.15 3 6 0.04 0.00 0.05 0.05 -0.04 -0.02 0.00 0.02 -0.01 4 6 -0.04 0.00 -0.05 0.05 0.04 -0.02 0.00 -0.02 -0.01 5 6 -0.05 0.01 -0.02 0.01 0.00 0.00 -0.01 0.02 0.15 6 1 0.17 0.05 -0.14 0.00 -0.09 0.00 -0.01 -0.03 -0.03 7 1 -0.16 0.02 0.01 0.03 -0.04 -0.01 0.16 0.23 -0.08 8 1 0.16 0.02 -0.01 0.03 0.04 -0.01 0.16 -0.23 -0.08 9 1 -0.17 0.05 0.14 0.00 0.09 0.00 -0.01 0.03 -0.03 10 1 -0.20 0.06 0.04 -0.05 0.03 0.02 0.00 -0.13 0.07 11 1 0.20 0.06 -0.04 -0.05 -0.03 0.02 0.00 0.13 0.07 12 6 0.00 -0.02 0.00 -0.04 0.01 0.01 0.02 0.11 -0.07 13 6 0.07 0.01 0.03 -0.05 0.05 0.02 0.00 -0.02 -0.04 14 6 -0.07 0.01 -0.03 -0.05 -0.05 0.02 0.00 0.02 -0.04 15 8 0.03 0.08 -0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.01 16 8 -0.03 0.08 0.01 -0.01 0.01 -0.04 -0.01 -0.02 -0.01 17 6 0.00 -0.18 0.00 0.16 0.00 0.10 -0.01 0.00 0.04 18 1 0.04 -0.02 0.03 -0.08 0.01 0.10 0.13 0.10 -0.29 19 1 -0.04 -0.02 -0.03 -0.08 -0.01 0.10 0.13 -0.10 -0.29 20 1 -0.35 -0.05 -0.01 -0.04 -0.02 0.01 -0.14 0.40 -0.22 21 1 0.35 -0.05 0.01 -0.04 0.02 0.01 -0.14 -0.40 -0.22 22 1 0.00 -0.61 0.00 0.30 0.00 -0.68 0.01 0.00 -0.06 23 1 0.00 0.23 0.00 -0.53 0.00 0.18 -0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7224 1061.8998 1067.7959 Red. masses -- 2.2868 1.6482 1.3011 Frc consts -- 1.4847 1.0950 0.8741 IR Inten -- 2.2400 2.9121 4.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 0.09 0.01 0.00 0.05 -0.01 -0.01 2 6 0.00 0.00 -0.05 -0.01 0.00 0.01 -0.01 0.01 0.01 3 6 -0.03 0.03 0.03 -0.09 -0.02 0.00 -0.04 -0.01 0.01 4 6 -0.03 -0.03 0.03 0.09 -0.02 0.00 0.04 -0.01 -0.01 5 6 0.00 0.00 -0.05 0.01 0.00 -0.01 0.01 0.01 -0.01 6 1 0.16 0.30 -0.06 -0.16 -0.07 0.10 -0.04 -0.02 0.03 7 1 -0.16 -0.20 0.10 -0.02 -0.18 0.06 -0.04 -0.10 0.04 8 1 -0.16 0.20 0.10 0.02 -0.18 -0.06 0.04 -0.10 -0.04 9 1 0.16 -0.30 -0.06 0.16 -0.07 -0.10 0.04 -0.02 -0.03 10 1 0.04 0.09 0.02 0.05 -0.02 -0.01 0.02 0.06 0.05 11 1 0.04 -0.09 0.02 -0.05 -0.02 0.01 -0.02 0.06 -0.05 12 6 0.06 -0.02 0.04 -0.09 0.01 0.00 -0.05 -0.01 0.01 13 6 0.03 -0.09 -0.06 -0.06 0.02 0.04 0.05 0.01 0.00 14 6 0.03 0.09 -0.06 0.06 0.02 -0.04 -0.05 0.01 0.00 15 8 -0.01 0.10 -0.03 0.06 0.00 -0.01 -0.03 0.04 -0.02 16 8 -0.01 -0.10 -0.03 -0.06 0.00 0.01 0.03 0.04 0.02 17 6 -0.08 0.00 0.18 0.00 -0.04 0.00 0.00 -0.07 0.00 18 1 -0.03 -0.02 -0.04 -0.44 0.00 -0.04 -0.28 -0.01 0.06 19 1 -0.03 0.02 -0.04 0.44 0.00 0.04 0.28 -0.01 -0.06 20 1 0.28 0.25 -0.12 0.00 0.24 -0.12 -0.25 -0.03 0.01 21 1 0.28 -0.25 -0.12 0.00 0.24 0.12 0.25 -0.03 -0.01 22 1 0.00 0.00 -0.12 0.00 -0.19 0.00 0.00 0.42 0.00 23 1 -0.35 0.00 0.18 0.00 0.45 0.00 0.00 -0.68 0.00 28 29 30 A A A Frequencies -- 1081.5318 1086.5140 1108.8192 Red. masses -- 2.9742 1.5274 1.5203 Frc consts -- 2.0497 1.0624 1.1013 IR Inten -- 14.0973 14.3085 40.5257 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.02 -0.02 0.02 -0.07 0.01 0.03 2 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 3 6 0.00 -0.02 0.01 0.02 0.02 0.02 0.04 0.04 -0.02 4 6 0.00 -0.02 -0.01 0.02 -0.02 0.02 0.04 -0.04 -0.02 5 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 6 1 0.03 -0.01 -0.02 0.24 0.32 -0.11 -0.08 -0.14 0.04 7 1 -0.04 -0.08 0.03 -0.20 -0.29 0.11 0.00 -0.01 0.00 8 1 0.04 -0.08 -0.03 -0.20 0.29 0.11 0.00 0.01 0.00 9 1 -0.02 -0.01 0.02 0.24 -0.32 -0.11 -0.08 0.14 0.04 10 1 0.02 0.12 0.09 -0.01 0.12 0.09 -0.08 0.22 0.12 11 1 -0.02 0.12 -0.09 -0.01 -0.12 0.09 -0.08 -0.22 0.13 12 6 -0.03 -0.01 0.02 0.02 0.02 0.02 -0.07 -0.01 0.03 13 6 0.19 -0.01 -0.10 -0.09 -0.04 0.01 -0.05 0.05 -0.01 14 6 -0.19 -0.01 0.10 -0.09 0.04 0.01 -0.05 -0.05 -0.01 15 8 -0.09 -0.06 0.08 0.02 -0.06 0.01 0.06 -0.01 -0.01 16 8 0.09 -0.06 -0.08 0.02 0.06 0.01 0.06 0.01 -0.01 17 6 0.00 0.18 0.00 0.07 0.00 -0.09 -0.07 0.00 0.02 18 1 -0.29 -0.01 0.22 -0.01 0.02 -0.19 0.30 -0.02 0.30 19 1 0.29 -0.01 -0.23 -0.01 -0.02 -0.19 0.30 0.02 0.30 20 1 -0.06 0.25 -0.05 -0.24 0.16 -0.06 0.04 0.38 -0.20 21 1 0.06 0.25 0.05 -0.24 -0.16 -0.06 0.04 -0.38 -0.20 22 1 0.00 -0.56 0.00 0.06 0.00 -0.05 -0.07 0.00 0.12 23 1 0.00 0.18 0.00 0.15 0.00 -0.08 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2169 1115.5815 1144.4258 Red. masses -- 1.3580 1.3123 1.1291 Frc consts -- 0.9951 0.9623 0.8713 IR Inten -- 0.6689 0.9051 0.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.04 -0.01 0.01 0.05 0.01 -0.01 -0.03 2 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.02 0.01 3 6 -0.04 -0.08 0.03 -0.01 0.00 -0.08 -0.03 0.00 -0.03 4 6 -0.04 0.08 0.03 0.01 0.01 0.09 0.03 0.00 0.03 5 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 6 1 0.07 0.06 -0.03 0.12 0.41 0.01 0.10 0.27 -0.04 7 1 -0.09 -0.10 0.03 0.00 -0.32 0.07 -0.12 -0.32 0.08 8 1 -0.09 0.11 0.04 -0.01 -0.32 -0.06 0.12 -0.32 -0.08 9 1 0.07 -0.07 -0.03 -0.12 0.41 -0.01 -0.10 0.27 0.04 10 1 0.05 -0.35 -0.26 0.02 -0.17 -0.13 -0.01 0.17 0.12 11 1 0.05 0.35 -0.27 -0.02 -0.16 0.12 0.01 0.17 -0.12 12 6 0.05 -0.03 -0.04 0.01 0.00 -0.05 -0.01 -0.01 0.03 13 6 0.01 0.04 0.00 0.04 0.01 0.01 -0.03 0.00 0.01 14 6 0.01 -0.04 0.01 -0.04 0.01 -0.01 0.04 0.00 -0.01 15 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 16 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 -0.03 0.40 0.04 0.02 -0.37 0.11 -0.02 0.42 19 1 0.00 0.03 0.39 -0.04 0.02 0.38 -0.11 -0.02 -0.42 20 1 -0.16 0.25 -0.13 -0.04 0.09 -0.04 0.04 -0.19 0.07 21 1 -0.16 -0.25 -0.13 0.03 0.08 0.04 -0.04 -0.19 -0.07 22 1 -0.01 0.00 0.02 0.00 -0.06 0.00 0.00 0.05 0.00 23 1 0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 0.10 0.00 34 35 36 A A A Frequencies -- 1145.2353 1156.0100 1183.9290 Red. masses -- 4.0588 1.7012 1.4827 Frc consts -- 3.1364 1.3395 1.2245 IR Inten -- 155.1749 6.2098 2.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.12 0.02 0.00 -0.05 -0.03 0.01 2 6 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 3 6 0.00 -0.10 0.01 -0.06 -0.04 0.00 0.04 0.13 -0.01 4 6 0.00 0.10 0.01 -0.06 0.04 0.00 0.04 -0.13 -0.01 5 6 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 6 1 0.07 0.03 -0.03 -0.04 0.02 0.03 0.21 0.34 -0.11 7 1 -0.03 -0.11 0.02 0.27 0.35 -0.10 0.15 0.26 -0.06 8 1 -0.03 0.10 0.02 0.27 -0.35 -0.10 0.15 -0.26 -0.06 9 1 0.07 -0.02 -0.03 -0.04 -0.02 0.03 0.21 -0.34 -0.11 10 1 0.03 -0.23 -0.12 0.08 0.31 0.22 -0.01 -0.20 -0.15 11 1 0.03 0.23 -0.12 0.08 -0.31 0.22 -0.01 0.20 -0.15 12 6 0.03 0.04 -0.02 0.12 -0.02 0.00 -0.05 0.03 0.01 13 6 -0.18 0.08 0.05 -0.08 -0.06 -0.01 -0.02 0.02 0.01 14 6 -0.18 -0.08 0.05 -0.08 0.06 -0.01 -0.02 -0.02 0.01 15 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 0.02 0.00 0.00 16 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 0.02 0.00 0.00 17 6 -0.19 0.00 0.12 0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 -0.01 0.05 -0.29 -0.19 -0.04 0.24 -0.30 0.00 0.24 19 1 -0.02 -0.05 -0.29 -0.19 0.04 0.24 -0.30 0.00 0.24 20 1 0.15 -0.36 0.16 -0.09 0.03 0.01 0.08 -0.03 0.02 21 1 0.15 0.36 0.16 -0.09 -0.03 0.01 0.08 0.03 0.02 22 1 -0.13 0.00 0.13 0.03 0.00 -0.05 -0.01 0.00 0.00 23 1 0.13 0.00 0.03 0.06 0.00 -0.02 0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.8759 1214.1117 1216.3873 Red. masses -- 1.8927 1.6059 1.6125 Frc consts -- 1.5921 1.3947 1.4057 IR Inten -- 0.7885 9.8306 0.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 -0.01 -0.02 0.03 -0.06 -0.02 -0.03 0.05 2 6 -0.03 -0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.04 3 6 -0.08 0.00 0.03 0.00 0.02 0.01 0.01 -0.01 -0.01 4 6 0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 -0.01 0.01 5 6 0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.04 6 1 -0.08 -0.02 0.05 0.05 0.10 -0.01 -0.01 -0.03 0.02 7 1 0.08 0.11 -0.01 -0.09 -0.03 0.01 0.06 0.06 -0.02 8 1 -0.08 0.11 0.01 -0.09 0.03 0.01 -0.06 0.06 0.02 9 1 0.08 -0.02 -0.05 0.05 -0.10 -0.01 0.01 -0.03 -0.02 10 1 0.04 0.00 0.01 -0.05 0.24 0.18 0.00 0.05 0.02 11 1 -0.04 0.00 -0.01 -0.05 -0.24 0.18 0.00 0.06 -0.03 12 6 -0.16 -0.01 0.01 -0.02 -0.03 -0.06 0.02 -0.03 -0.05 13 6 0.02 0.03 0.02 0.09 0.05 0.04 0.06 0.10 0.08 14 6 -0.02 0.03 -0.02 0.08 -0.05 0.04 -0.06 0.10 -0.08 15 8 -0.01 -0.03 0.03 0.03 0.05 -0.04 -0.01 -0.03 0.01 16 8 0.01 -0.03 -0.03 0.03 -0.05 -0.04 0.01 -0.03 -0.01 17 6 0.00 0.04 0.00 -0.06 0.00 0.05 0.00 0.01 0.00 18 1 0.50 0.01 -0.18 -0.16 -0.03 0.04 -0.31 -0.02 -0.09 19 1 -0.50 0.01 0.18 -0.16 0.03 0.04 0.31 -0.02 0.09 20 1 -0.32 -0.17 0.06 -0.57 -0.08 0.02 0.12 -0.50 0.21 21 1 0.32 -0.17 -0.06 -0.57 0.08 0.02 -0.11 -0.51 -0.21 22 1 0.00 0.00 0.00 -0.04 0.00 0.05 0.00 0.10 0.00 23 1 0.00 0.14 0.00 -0.05 0.00 0.03 0.00 0.28 0.00 40 41 42 A A A Frequencies -- 1232.1956 1234.2796 1265.9881 Red. masses -- 1.6109 1.8902 1.4284 Frc consts -- 1.4410 1.6966 1.3488 IR Inten -- 3.6612 3.3351 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.07 0.01 0.05 -0.06 0.00 -0.01 0.12 2 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.05 0.02 3 6 0.03 0.00 0.00 -0.02 -0.05 0.02 0.02 -0.01 -0.03 4 6 -0.03 0.00 0.00 -0.02 0.05 0.02 -0.02 -0.01 0.03 5 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.05 -0.02 6 1 0.04 0.05 -0.01 0.15 0.18 -0.10 -0.07 0.01 0.12 7 1 -0.12 -0.04 0.00 0.03 0.06 -0.01 0.02 0.08 -0.05 8 1 0.12 -0.04 0.00 0.03 -0.06 -0.01 -0.01 0.08 0.05 9 1 -0.04 0.05 0.01 0.15 -0.17 -0.10 0.08 0.01 -0.13 10 1 -0.02 0.02 0.04 -0.02 0.22 0.17 0.03 -0.34 -0.27 11 1 0.02 0.03 -0.04 -0.02 -0.22 0.17 -0.03 -0.34 0.27 12 6 0.07 0.00 0.07 0.01 -0.05 -0.06 0.00 -0.01 -0.12 13 6 -0.08 0.00 -0.05 0.02 0.16 0.01 0.00 -0.01 0.02 14 6 0.08 0.01 0.05 0.02 -0.16 0.01 0.00 -0.01 -0.02 15 8 -0.04 -0.03 0.05 -0.02 -0.03 0.03 -0.02 -0.01 0.02 16 8 0.04 -0.03 -0.05 -0.02 0.03 0.03 0.02 -0.01 -0.02 17 6 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 18 1 -0.16 0.01 -0.23 -0.21 -0.03 -0.22 0.01 -0.03 0.39 19 1 0.16 0.00 0.23 -0.21 0.03 -0.21 0.00 -0.02 -0.39 20 1 -0.51 -0.05 0.03 0.41 0.17 -0.10 -0.26 0.04 -0.04 21 1 0.50 -0.04 -0.03 0.42 -0.17 -0.11 0.26 0.04 0.04 22 1 0.00 0.31 0.00 -0.04 0.00 0.13 0.00 0.18 0.00 23 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 0.20 0.00 43 44 45 A A A Frequencies -- 1269.8315 1284.4750 1290.6634 Red. masses -- 1.6489 1.1255 1.1234 Frc consts -- 1.5666 1.0941 1.1026 IR Inten -- 9.3092 19.2357 3.6871 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.07 0.02 0.01 0.00 0.00 0.00 0.02 2 6 -0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 3 6 0.00 0.09 -0.02 0.04 -0.03 -0.02 0.01 -0.01 -0.01 4 6 0.00 -0.09 -0.02 -0.04 -0.03 0.02 0.01 0.01 -0.01 5 6 -0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 6 1 -0.25 -0.30 0.13 -0.18 0.17 0.42 -0.02 0.07 0.09 7 1 -0.09 -0.17 0.06 -0.42 0.16 -0.14 -0.05 0.09 -0.05 8 1 -0.09 0.17 0.06 0.42 0.16 0.14 -0.05 -0.09 -0.05 9 1 -0.25 0.30 0.13 0.18 0.17 -0.42 -0.02 -0.07 0.09 10 1 0.05 -0.09 -0.08 0.00 0.10 0.07 0.01 -0.03 -0.03 11 1 0.05 0.09 -0.08 0.00 0.10 -0.07 0.01 0.03 -0.03 12 6 0.10 0.01 0.07 -0.02 0.01 0.00 0.00 0.00 0.02 13 6 -0.02 0.07 -0.02 -0.01 0.01 0.01 -0.02 -0.01 0.00 14 6 -0.02 -0.07 -0.02 0.01 0.01 -0.01 -0.02 0.01 0.00 15 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 16 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 17 6 -0.01 0.00 0.00 0.00 0.03 0.00 0.06 0.00 -0.05 18 1 -0.43 0.01 -0.14 0.01 0.01 -0.02 0.02 0.00 -0.03 19 1 -0.43 -0.01 -0.14 -0.01 0.01 0.02 0.02 0.00 -0.03 20 1 -0.10 0.14 -0.10 -0.01 -0.01 0.00 -0.06 -0.01 0.01 21 1 -0.10 -0.14 -0.10 0.01 -0.01 0.00 -0.06 0.01 0.01 22 1 -0.02 0.00 0.04 0.00 -0.15 0.00 -0.12 0.00 0.65 23 1 -0.02 0.00 0.00 0.00 -0.14 0.00 -0.70 0.00 0.10 46 47 48 A A A Frequencies -- 1293.2861 1293.8510 1296.2696 Red. masses -- 1.6071 1.1334 1.6156 Frc consts -- 1.5838 1.1179 1.5995 IR Inten -- 6.3709 22.8271 0.2706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.00 0.01 0.03 -0.01 0.00 0.07 2 6 0.00 0.05 0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 3 6 -0.03 -0.03 0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 4 6 0.03 -0.03 -0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 5 6 0.00 0.05 -0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 6 1 0.12 0.18 -0.07 -0.12 0.26 0.39 -0.13 -0.34 -0.05 7 1 0.07 0.14 -0.04 -0.34 0.28 -0.17 0.05 -0.28 0.11 8 1 -0.07 0.14 0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 9 1 -0.12 0.18 0.07 -0.12 -0.26 0.39 0.13 -0.34 0.04 10 1 0.01 -0.26 -0.17 0.01 -0.03 -0.03 -0.01 0.15 0.08 11 1 -0.01 -0.26 0.17 0.01 0.03 -0.03 0.01 0.15 -0.08 12 6 0.02 -0.02 0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 13 6 -0.06 0.04 0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 14 6 0.06 0.04 -0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 15 8 0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 16 8 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 17 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 18 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 19 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 20 1 -0.08 -0.15 0.07 -0.03 0.05 -0.03 -0.29 -0.04 0.01 21 1 0.08 -0.15 -0.07 -0.03 -0.05 -0.03 0.29 -0.04 -0.01 22 1 0.00 -0.52 0.00 0.03 0.00 -0.16 0.00 -0.38 0.00 23 1 0.00 -0.47 0.00 0.17 0.00 -0.03 0.00 -0.33 0.00 49 50 51 A A A Frequencies -- 1312.0158 1332.4718 1745.8567 Red. masses -- 1.7594 1.7869 8.3651 Frc consts -- 1.7844 1.8693 15.0224 IR Inten -- 19.8785 16.7314 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 2 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 3 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 4 6 -0.02 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 5 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 6 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 7 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 8 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 9 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 10 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 11 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 12 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 13 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 14 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 15 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 19 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 20 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 21 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.6045 2666.5367 2688.5859 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5445 4.5296 4.6512 IR Inten -- 22.5543 0.1310 66.8236 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 -0.02 0.00 -0.05 -0.03 0.00 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 0.05 -0.03 0.00 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.40 -0.18 0.24 0.39 -0.18 0.23 7 1 0.00 0.00 0.00 -0.08 0.19 0.46 -0.08 0.19 0.46 8 1 0.00 0.00 0.00 0.08 0.19 -0.46 -0.07 -0.19 0.46 9 1 0.00 0.00 0.00 -0.40 -0.18 -0.24 0.39 0.18 0.23 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 0.00 -0.07 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 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 21 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 22 1 0.48 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 2695.7116 2702.4041 2705.3915 Red. masses -- 1.0673 1.0622 1.0488 Frc consts -- 4.5698 4.5702 4.5226 IR Inten -- 17.4262 70.8350 40.1400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.02 -0.01 0.01 7 1 0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 0.01 8 1 0.00 0.01 -0.01 0.01 0.01 -0.03 0.00 0.00 0.01 9 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.03 0.04 0.00 -0.02 0.04 0.00 0.01 -0.02 14 6 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.05 0.00 0.02 18 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 19 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 20 1 -0.03 0.28 0.64 0.02 -0.26 -0.58 -0.01 0.12 0.26 21 1 0.03 0.28 -0.64 0.02 0.26 -0.58 -0.01 -0.12 0.26 22 1 0.00 0.00 0.00 0.35 0.00 0.08 0.77 0.00 0.18 23 1 0.00 0.00 0.00 -0.05 0.00 -0.22 -0.10 0.00 -0.44 58 59 60 A A A Frequencies -- 2717.4962 2718.9521 2748.0176 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6447 4.6530 4.6804 IR Inten -- 97.8144 1.2668 27.2757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 0.39 -0.17 0.27 7 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.05 -0.17 -0.46 8 1 0.00 -0.01 0.03 0.00 -0.02 0.04 -0.05 -0.17 0.46 9 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 -0.39 -0.17 -0.27 10 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 11 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 12 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.71 0.03 -0.01 0.68 0.03 0.00 -0.04 0.00 19 1 0.01 0.69 -0.03 -0.01 -0.70 0.03 0.00 -0.04 0.00 20 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 -0.01 21 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.01 22 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6667 2765.9125 2778.5282 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6521 4.8297 4.9335 IR Inten -- 55.9960 93.7951 73.7321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 3 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 6 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 7 1 -0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 8 1 -0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 9 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 10 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 11 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 19 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 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 -- 890.400031543.893461700.09780 X 0.99970 0.00000 -0.02440 Y 0.00000 1.00000 -0.00001 Z 0.02440 0.00001 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02689 1.16895 1.06155 Zero-point vibrational energy 485012.7 (Joules/Mol) 115.92081 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.00 266.37 322.57 343.80 456.92 (Kelvin) 507.19 541.00 657.95 759.27 847.73 894.39 992.65 1084.56 1132.43 1201.22 1285.63 1312.69 1330.38 1373.56 1389.31 1390.06 1422.16 1438.99 1488.70 1510.31 1527.84 1536.32 1556.08 1563.25 1595.34 1604.55 1605.07 1646.57 1647.74 1663.24 1703.41 1719.16 1746.83 1750.11 1772.85 1775.85 1821.47 1827.00 1848.07 1856.97 1860.75 1861.56 1865.04 1887.70 1917.13 2511.90 3828.01 3836.55 3868.27 3878.52 3888.15 3892.45 3909.87 3911.96 3953.78 3954.71 3979.53 3997.68 Zero-point correction= 0.184732 (Hartree/Particle) Thermal correction to Energy= 0.193001 Thermal correction to Enthalpy= 0.193945 Thermal correction to Gibbs Free Energy= 0.151862 Sum of electronic and zero-point Energies= 0.070674 Sum of electronic and thermal Energies= 0.078943 Sum of electronic and thermal Enthalpies= 0.079888 Sum of electronic and thermal Free Energies= 0.037805 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.110 34.988 88.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.332 29.027 18.365 Vibration 1 0.604 1.948 3.426 Vibration 2 0.631 1.860 2.276 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140697D-69 -69.851715 -160.839517 Total V=0 0.131440D+16 15.118728 34.812158 Vib (Bot) 0.348756D-83 -83.457479 -192.167946 Vib (Bot) 1 0.202185D+01 0.305748 0.704011 Vib (Bot) 2 0.108295D+01 0.034607 0.079685 Vib (Bot) 3 0.880706D+00 -0.055169 -0.127031 Vib (Bot) 4 0.820975D+00 -0.085670 -0.197262 Vib (Bot) 5 0.592785D+00 -0.227103 -0.522923 Vib (Bot) 6 0.522523D+00 -0.281895 -0.649087 Vib (Bot) 7 0.482181D+00 -0.316790 -0.729436 Vib (Bot) 8 0.372772D+00 -0.428557 -0.986789 Vib (Bot) 9 0.303703D+00 -0.517551 -1.191706 Vib (Bot) 10 0.256235D+00 -0.591361 -1.361659 Vib (V=0) 0.325810D+02 1.512964 3.483729 Vib (V=0) 1 0.258275D+01 0.412083 0.948856 Vib (V=0) 2 0.169280D+01 0.228606 0.526384 Vib (V=0) 3 0.151274D+01 0.179764 0.413923 Vib (V=0) 4 0.146125D+01 0.164724 0.379292 Vib (V=0) 5 0.127550D+01 0.105679 0.243335 Vib (V=0) 6 0.122321D+01 0.087500 0.201477 Vib (V=0) 7 0.119462D+01 0.077230 0.177829 Vib (V=0) 8 0.112367D+01 0.050637 0.116596 Vib (V=0) 9 0.108501D+01 0.035433 0.081588 Vib (V=0) 10 0.106183D+01 0.026056 0.059997 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547249D+06 5.738185 13.212658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035938 -0.000031585 -0.000022063 2 6 0.000046991 -0.000030455 0.000031504 3 6 -0.000029102 0.000004118 -0.000031960 4 6 -0.000024497 0.000000288 0.000001580 5 6 -0.000013705 0.000038755 0.000017040 6 1 -0.000014664 -0.000000533 0.000002950 7 1 -0.000011792 0.000003489 -0.000005591 8 1 -0.000008954 0.000004357 -0.000017011 9 1 -0.000007034 -0.000000531 -0.000008471 10 1 -0.000003739 -0.000006435 0.000006999 11 1 0.000005068 0.000010768 0.000009108 12 6 0.000015950 0.000024111 -0.000000073 13 6 0.000005508 -0.000008085 0.000004278 14 6 -0.000005440 -0.000008002 0.000017060 15 8 0.000001355 0.000000072 -0.000009615 16 8 -0.000001842 0.000000695 0.000010080 17 6 -0.000003913 -0.000004598 0.000005905 18 1 0.000000438 0.000008061 0.000005890 19 1 0.000014523 -0.000003064 -0.000005164 20 1 -0.000004183 -0.000002908 -0.000002350 21 1 0.000003641 0.000005008 -0.000005765 22 1 0.000001677 -0.000000514 0.000000312 23 1 -0.000002223 -0.000003013 -0.000004642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046991 RMS 0.000014602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069286 RMS 0.000010546 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 --- 0.00222 0.00425 0.00589 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03914 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05808 0.06162 0.06203 0.06533 0.07038 Eigenvalues --- 0.07176 0.07191 0.07643 0.07918 0.08491 Eigenvalues --- 0.09000 0.09541 0.09740 0.09753 0.10039 Eigenvalues --- 0.14219 0.16118 0.18076 0.22177 0.23158 Eigenvalues --- 0.23584 0.24647 0.25107 0.25214 0.25388 Eigenvalues --- 0.25392 0.25539 0.25607 0.25891 0.26696 Eigenvalues --- 0.27421 0.28018 0.29401 0.30039 0.30071 Eigenvalues --- 0.30573 0.31556 0.33290 0.33942 0.34234 Eigenvalues --- 0.42118 0.46275 0.64196 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016195 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00004 0.00000 -0.00013 -0.00013 2.86175 R2 2.93768 -0.00007 0.00000 -0.00016 -0.00016 2.93752 R3 2.93519 0.00002 0.00000 0.00010 0.00010 2.93529 R4 2.09218 0.00000 0.00000 0.00000 0.00000 2.09219 R5 2.53489 -0.00005 0.00000 -0.00007 -0.00007 2.53482 R6 2.03748 -0.00001 0.00000 -0.00001 -0.00001 2.03747 R7 2.92258 -0.00002 0.00000 -0.00002 -0.00002 2.92255 R8 2.08716 -0.00001 0.00000 -0.00004 -0.00004 2.08711 R9 2.08388 -0.00001 0.00000 0.00001 0.00001 2.08388 R10 2.08395 -0.00002 0.00000 -0.00007 -0.00007 2.08388 R11 2.08710 0.00000 0.00000 0.00002 0.00002 2.08711 R12 2.93761 -0.00005 0.00000 -0.00009 -0.00009 2.93752 R13 2.03751 -0.00001 0.00000 -0.00004 -0.00004 2.03747 R14 2.86180 -0.00002 0.00000 -0.00005 -0.00005 2.86175 R15 2.93534 -0.00002 0.00000 -0.00005 -0.00005 2.93529 R16 2.09220 -0.00001 0.00000 -0.00001 -0.00001 2.09219 R17 2.94556 -0.00001 0.00000 -0.00001 -0.00001 2.94554 R18 2.72893 0.00000 0.00000 0.00000 0.00000 2.72893 R19 2.09018 -0.00001 0.00000 -0.00003 -0.00003 2.09015 R20 2.72894 0.00000 0.00000 -0.00002 -0.00002 2.72893 R21 2.09016 0.00000 0.00000 -0.00001 -0.00001 2.09015 R22 2.72113 -0.00001 0.00000 -0.00001 -0.00001 2.72112 R23 2.72111 0.00001 0.00000 0.00001 0.00001 2.72112 R24 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R25 2.07684 0.00000 0.00000 0.00002 0.00002 2.07685 A1 1.87234 -0.00001 0.00000 -0.00004 -0.00004 1.87230 A2 1.90126 0.00001 0.00000 0.00011 0.00011 1.90137 A3 1.95863 0.00000 0.00000 -0.00003 -0.00003 1.95860 A4 1.85047 0.00000 0.00000 -0.00006 -0.00006 1.85041 A5 1.94976 0.00000 0.00000 -0.00008 -0.00008 1.94969 A6 1.92715 0.00000 0.00000 0.00009 0.00009 1.92724 A7 2.00106 0.00001 0.00000 0.00002 0.00002 2.00108 A8 2.07704 0.00000 0.00000 0.00002 0.00002 2.07706 A9 2.20508 0.00000 0.00000 -0.00003 -0.00003 2.20505 A10 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A11 1.90655 -0.00001 0.00000 0.00000 0.00000 1.90655 A12 1.92613 -0.00001 0.00000 -0.00009 -0.00009 1.92603 A13 1.92451 0.00000 0.00000 0.00004 0.00004 1.92455 A14 1.93430 0.00001 0.00000 0.00003 0.00003 1.93433 A15 1.85320 0.00000 0.00000 0.00003 0.00003 1.85323 A16 1.93429 0.00001 0.00000 0.00003 0.00003 1.93433 A17 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A18 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A19 1.85314 0.00000 0.00000 0.00009 0.00009 1.85323 A20 1.92605 -0.00001 0.00000 -0.00002 -0.00002 1.92603 A21 1.90665 0.00000 0.00000 -0.00009 -0.00009 1.90655 A22 2.20507 -0.00001 0.00000 -0.00002 -0.00002 2.20505 A23 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A24 2.07703 0.00000 0.00000 0.00003 0.00003 2.07706 A25 1.87238 -0.00001 0.00000 -0.00008 -0.00008 1.87230 A26 1.85036 0.00001 0.00000 0.00005 0.00005 1.85041 A27 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A28 1.90133 0.00001 0.00000 0.00005 0.00005 1.90137 A29 1.95855 0.00001 0.00000 0.00005 0.00005 1.95860 A30 1.92729 -0.00001 0.00000 -0.00005 -0.00005 1.92724 A31 1.91423 0.00000 0.00000 -0.00001 -0.00001 1.91422 A32 1.94923 0.00000 0.00000 -0.00007 -0.00007 1.94916 A33 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A34 1.83180 0.00000 0.00000 0.00003 0.00003 1.83183 A35 1.99415 0.00000 0.00000 -0.00002 -0.00002 1.99413 A36 1.81330 0.00000 0.00000 0.00006 0.00006 1.81336 A37 1.91426 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A38 1.94906 0.00001 0.00000 0.00010 0.00010 1.94916 A39 1.95556 0.00000 0.00000 -0.00001 -0.00001 1.95555 A40 1.83184 0.00000 0.00000 -0.00001 -0.00001 1.83183 A41 1.99413 0.00000 0.00000 0.00000 0.00000 1.99413 A42 1.81341 0.00000 0.00000 -0.00004 -0.00004 1.81336 A43 1.90014 0.00000 0.00000 0.00001 0.00001 1.90015 A44 1.90012 0.00000 0.00000 0.00003 0.00003 1.90015 A45 1.85476 0.00000 0.00000 0.00003 0.00003 1.85478 A46 1.87265 0.00000 0.00000 0.00000 0.00000 1.87265 A47 1.91539 0.00000 0.00000 -0.00003 -0.00003 1.91536 A48 1.87266 0.00000 0.00000 -0.00001 -0.00001 1.87265 A49 1.91534 0.00000 0.00000 0.00002 0.00002 1.91536 A50 2.02506 0.00000 0.00000 -0.00001 -0.00001 2.02505 D1 1.00615 0.00001 0.00000 0.00022 0.00022 1.00636 D2 -2.13533 0.00000 0.00000 -0.00001 -0.00001 -2.13535 D3 -0.98964 0.00001 0.00000 0.00025 0.00025 -0.98939 D4 2.15206 0.00000 0.00000 0.00002 0.00002 2.15208 D5 -3.12915 0.00000 0.00000 0.00008 0.00008 -3.12907 D6 0.01255 -0.00001 0.00000 -0.00015 -0.00015 0.01240 D7 -0.95570 0.00000 0.00000 0.00013 0.00013 -0.95556 D8 1.15784 0.00000 0.00000 0.00018 0.00018 1.15803 D9 -3.09415 -0.00001 0.00000 0.00016 0.00016 -3.09398 D10 1.07391 0.00000 0.00000 0.00021 0.00021 1.07412 D11 -3.09573 0.00000 0.00000 0.00026 0.00026 -3.09548 D12 -1.06454 0.00000 0.00000 0.00024 0.00024 -1.06430 D13 -3.10904 0.00001 0.00000 0.00024 0.00024 -3.10880 D14 -0.99550 0.00001 0.00000 0.00029 0.00029 -0.99521 D15 1.03569 0.00000 0.00000 0.00027 0.00027 1.03596 D16 0.93843 -0.00001 0.00000 -0.00003 -0.00003 0.93841 D17 -1.08470 0.00000 0.00000 -0.00005 -0.00005 -1.08476 D18 -3.11091 -0.00001 0.00000 -0.00006 -0.00006 -3.11097 D19 -1.07154 0.00000 0.00000 0.00000 0.00000 -1.07155 D20 -3.09468 0.00000 0.00000 -0.00003 -0.00003 -3.09471 D21 1.16230 0.00000 0.00000 -0.00004 -0.00004 1.16226 D22 3.09677 0.00000 0.00000 0.00007 0.00007 3.09684 D23 1.07363 0.00000 0.00000 0.00005 0.00005 1.07368 D24 -0.95257 0.00000 0.00000 0.00004 0.00004 -0.95253 D25 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14146 D26 0.00029 -0.00001 0.00000 -0.00029 -0.00029 0.00000 D27 -0.00022 0.00001 0.00000 0.00022 0.00022 0.00000 D28 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14146 D29 -2.13322 0.00000 0.00000 -0.00029 -0.00029 -2.13351 D30 2.10315 -0.00001 0.00000 -0.00041 -0.00041 2.10274 D31 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D32 2.04725 0.00001 0.00000 -0.00031 -0.00031 2.04694 D33 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D34 -2.10244 0.00000 0.00000 -0.00031 -0.00031 -2.10274 D35 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D36 -2.04643 -0.00001 0.00000 -0.00051 -0.00051 -2.04694 D37 2.13389 -0.00001 0.00000 -0.00038 -0.00038 2.13351 D38 0.95537 0.00000 0.00000 0.00020 0.00020 0.95556 D39 -1.07427 -0.00001 0.00000 0.00016 0.00016 -1.07412 D40 3.10861 0.00000 0.00000 0.00020 0.00020 3.10880 D41 3.09376 0.00000 0.00000 0.00023 0.00023 3.09398 D42 1.06411 -0.00001 0.00000 0.00019 0.00019 1.06430 D43 -1.03619 0.00000 0.00000 0.00023 0.00023 -1.03596 D44 -1.15830 0.00000 0.00000 0.00027 0.00027 -1.15802 D45 3.09525 -0.00001 0.00000 0.00023 0.00023 3.09548 D46 0.99494 0.00000 0.00000 0.00027 0.00027 0.99521 D47 -1.00650 0.00000 0.00000 0.00014 0.00014 -1.00636 D48 0.98921 0.00001 0.00000 0.00018 0.00018 0.98939 D49 3.12890 0.00001 0.00000 0.00018 0.00018 3.12907 D50 2.13545 0.00000 0.00000 -0.00010 -0.00010 2.13535 D51 -2.15202 0.00000 0.00000 -0.00006 -0.00006 -2.15208 D52 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D53 1.07152 0.00000 0.00000 0.00002 0.00002 1.07155 D54 3.09469 0.00000 0.00000 0.00002 0.00002 3.09471 D55 -1.16232 0.00000 0.00000 0.00006 0.00006 -1.16226 D56 -0.93847 0.00001 0.00000 0.00007 0.00007 -0.93841 D57 1.08470 0.00001 0.00000 0.00006 0.00006 1.08476 D58 3.11087 0.00001 0.00000 0.00010 0.00010 3.11097 D59 -3.09685 0.00000 0.00000 0.00001 0.00001 -3.09684 D60 -1.07368 0.00000 0.00000 0.00000 0.00000 -1.07368 D61 0.95249 0.00000 0.00000 0.00004 0.00004 0.95253 D62 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D63 2.09621 0.00000 0.00000 0.00002 0.00002 2.09623 D64 -2.21217 0.00000 0.00000 -0.00004 -0.00004 -2.21221 D65 -2.09622 0.00000 0.00000 -0.00001 -0.00001 -2.09623 D66 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D67 1.97471 0.00000 0.00000 0.00003 0.00003 1.97474 D68 2.21230 0.00000 0.00000 -0.00009 -0.00009 2.21221 D69 -1.97475 0.00000 0.00000 0.00001 0.00001 -1.97474 D70 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D71 -1.81296 0.00000 0.00000 -0.00015 -0.00015 -1.81312 D72 0.25993 0.00000 0.00000 -0.00018 -0.00018 0.25975 D73 2.35908 0.00000 0.00000 -0.00017 -0.00017 2.35891 D74 1.81307 -0.00001 0.00000 0.00004 0.00004 1.81312 D75 -0.25979 0.00000 0.00000 0.00004 0.00004 -0.25975 D76 -2.35897 0.00000 0.00000 0.00006 0.00006 -2.35891 D77 -0.42663 0.00000 0.00000 0.00021 0.00021 -0.42642 D78 -2.42564 0.00000 0.00000 0.00021 0.00021 -2.42543 D79 1.64320 0.00001 0.00000 0.00024 0.00024 1.64345 D80 0.42657 0.00000 0.00000 -0.00015 -0.00015 0.42642 D81 2.42556 0.00000 0.00000 -0.00013 -0.00013 2.42543 D82 -1.64330 0.00000 0.00000 -0.00014 -0.00014 -1.64345 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.468453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5546 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3414 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0782 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1045 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1027 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1028 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1044 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0782 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5144 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5533 -DE/DX = 0.0 ! ! R16 R(12,18) 1.1071 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5587 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4441 -DE/DX = 0.0 ! ! R19 R(13,21) 1.1061 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4441 -DE/DX = 0.0 ! ! R21 R(14,20) 1.1061 -DE/DX = 0.0 ! ! R22 R(15,17) 1.44 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4399 -DE/DX = 0.0 ! ! R24 R(17,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(17,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2771 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.9344 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.2211 -DE/DX = 0.0 ! ! A4 A(3,1,14) 106.0239 -DE/DX = 0.0 ! ! A5 A(3,1,19) 111.7131 -DE/DX = 0.0 ! ! A6 A(14,1,19) 110.4177 -DE/DX = 0.0 ! ! A7 A(1,2,5) 114.6525 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.0056 -DE/DX = 0.0 ! ! A9 A(5,2,10) 126.342 -DE/DX = 0.0 ! ! A10 A(1,3,4) 109.8998 -DE/DX = 0.0 ! ! A11 A(1,3,6) 109.2375 -DE/DX = 0.0 ! ! A12 A(1,3,7) 110.3589 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.2662 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.8275 -DE/DX = 0.0 ! ! A15 A(6,3,7) 106.1803 -DE/DX = 0.0 ! ! A16 A(3,4,8) 110.8269 -DE/DX = 0.0 ! ! A17 A(3,4,9) 110.2693 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.8996 -DE/DX = 0.0 ! ! A19 A(8,4,9) 106.1771 -DE/DX = 0.0 ! ! A20 A(8,4,12) 110.3545 -DE/DX = 0.0 ! ! A21 A(9,4,12) 109.2428 -DE/DX = 0.0 ! ! A22 A(2,5,11) 126.3412 -DE/DX = 0.0 ! ! A23 A(2,5,12) 114.6539 -DE/DX = 0.0 ! ! A24 A(11,5,12) 119.0049 -DE/DX = 0.0 ! ! A25 A(4,12,5) 107.2793 -DE/DX = 0.0 ! ! A26 A(4,12,13) 106.0177 -DE/DX = 0.0 ! ! A27 A(4,12,18) 111.7096 -DE/DX = 0.0 ! ! A28 A(5,12,13) 108.938 -DE/DX = 0.0 ! ! A29 A(5,12,18) 112.2168 -DE/DX = 0.0 ! ! A30 A(13,12,18) 110.4258 -DE/DX = 0.0 ! ! A31 A(12,13,14) 109.6774 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.6826 -DE/DX = 0.0 ! ! A33 A(12,13,21) 112.0445 -DE/DX = 0.0 ! ! A34 A(14,13,15) 104.9543 -DE/DX = 0.0 ! ! A35 A(14,13,21) 114.2564 -DE/DX = 0.0 ! ! A36 A(15,13,21) 103.8947 -DE/DX = 0.0 ! ! A37 A(1,14,13) 109.6789 -DE/DX = 0.0 ! ! A38 A(1,14,16) 111.6728 -DE/DX = 0.0 ! ! A39 A(1,14,20) 112.0456 -DE/DX = 0.0 ! ! A40 A(13,14,16) 104.9567 -DE/DX = 0.0 ! ! A41 A(13,14,20) 114.255 -DE/DX = 0.0 ! ! A42 A(16,14,20) 103.9005 -DE/DX = 0.0 ! ! A43 A(13,15,17) 108.8698 -DE/DX = 0.0 ! ! A44 A(14,16,17) 108.869 -DE/DX = 0.0 ! ! A45 A(15,17,16) 106.2697 -DE/DX = 0.0 ! ! A46 A(15,17,22) 107.2948 -DE/DX = 0.0 ! ! A47 A(15,17,23) 109.7438 -DE/DX = 0.0 ! ! A48 A(16,17,22) 107.2958 -DE/DX = 0.0 ! ! A49 A(16,17,23) 109.7409 -DE/DX = 0.0 ! ! A50 A(22,17,23) 116.0273 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 57.648 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -122.3455 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -56.7024 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 123.304 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -179.2873 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) 0.7192 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -54.7574 -DE/DX = 0.0 ! ! D8 D(2,1,3,6) 66.3396 -DE/DX = 0.0 ! ! D9 D(2,1,3,7) -177.2816 -DE/DX = 0.0 ! ! D10 D(14,1,3,4) 61.5304 -DE/DX = 0.0 ! ! D11 D(14,1,3,6) -177.3725 -DE/DX = 0.0 ! ! D12 D(14,1,3,7) -60.9938 -DE/DX = 0.0 ! ! D13 D(19,1,3,4) -178.1349 -DE/DX = 0.0 ! ! D14 D(19,1,3,6) -57.0379 -DE/DX = 0.0 ! ! D15 D(19,1,3,7) 59.3408 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) 53.7682 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) -62.149 -DE/DX = 0.0 ! ! D18 D(2,1,14,20) -178.242 -DE/DX = 0.0 ! ! D19 D(3,1,14,13) -61.3949 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -177.3122 -DE/DX = 0.0 ! ! D21 D(3,1,14,20) 66.5948 -DE/DX = 0.0 ! ! D22 D(19,1,14,13) 177.4319 -DE/DX = 0.0 ! ! D23 D(19,1,14,16) 61.5146 -DE/DX = 0.0 ! ! D24 D(19,1,14,20) -54.5784 -DE/DX = 0.0 ! ! D25 D(1,2,5,11) 179.9942 -DE/DX = 0.0 ! ! D26 D(1,2,5,12) 0.0167 -DE/DX = 0.0 ! ! D27 D(10,2,5,11) -0.0128 -DE/DX = 0.0 ! ! D28 D(10,2,5,12) -179.9903 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) -122.2244 -DE/DX = 0.0 ! ! D30 D(1,3,4,9) 120.5018 -DE/DX = 0.0 ! ! D31 D(1,3,4,12) 0.0163 -DE/DX = 0.0 ! ! D32 D(6,3,4,8) 117.2986 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) 0.0247 -DE/DX = 0.0 ! ! D34 D(6,3,4,12) -120.4608 -DE/DX = 0.0 ! ! D35 D(7,3,4,8) 0.0222 -DE/DX = 0.0 ! ! D36 D(7,3,4,9) -117.2516 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) 122.2629 -DE/DX = 0.0 ! ! D38 D(3,4,12,5) 54.7386 -DE/DX = 0.0 ! ! D39 D(3,4,12,13) -61.5514 -DE/DX = 0.0 ! ! D40 D(3,4,12,18) 178.11 -DE/DX = 0.0 ! ! D41 D(8,4,12,5) 177.2591 -DE/DX = 0.0 ! ! D42 D(8,4,12,13) 60.9692 -DE/DX = 0.0 ! ! D43 D(8,4,12,18) -59.3695 -DE/DX = 0.0 ! ! D44 D(9,4,12,5) -66.3655 -DE/DX = 0.0 ! ! D45 D(9,4,12,13) 177.3446 -DE/DX = 0.0 ! ! D46 D(9,4,12,18) 57.0059 -DE/DX = 0.0 ! ! D47 D(2,5,12,4) -57.6683 -DE/DX = 0.0 ! ! D48 D(2,5,12,13) 56.6777 -DE/DX = 0.0 ! ! D49 D(2,5,12,18) 179.2726 -DE/DX = 0.0 ! ! D50 D(11,5,12,4) 122.3523 -DE/DX = 0.0 ! ! D51 D(11,5,12,13) -123.3016 -DE/DX = 0.0 ! ! D52 D(11,5,12,18) -0.7067 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 61.3936 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) 177.3128 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) -66.5958 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -53.7706 -DE/DX = 0.0 ! ! D57 D(5,12,13,15) 62.1486 -DE/DX = 0.0 ! ! D58 D(5,12,13,21) 178.2399 -DE/DX = 0.0 ! ! D59 D(18,12,13,14) -177.4366 -DE/DX = 0.0 ! ! D60 D(18,12,13,15) -61.5174 -DE/DX = 0.0 ! ! D61 D(18,12,13,21) 54.5739 -DE/DX = 0.0 ! ! D62 D(12,13,14,1) 0.0045 -DE/DX = 0.0 ! ! D63 D(12,13,14,16) 120.1041 -DE/DX = 0.0 ! ! D64 D(12,13,14,20) -126.7483 -DE/DX = 0.0 ! ! D65 D(15,13,14,1) -120.1046 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) -0.005 -DE/DX = 0.0 ! ! D67 D(15,13,14,20) 113.1427 -DE/DX = 0.0 ! ! D68 D(21,13,14,1) 126.7555 -DE/DX = 0.0 ! ! D69 D(21,13,14,16) -113.1449 -DE/DX = 0.0 ! ! D70 D(21,13,14,20) 0.0027 -DE/DX = 0.0 ! ! D71 D(12,13,15,17) -103.875 -DE/DX = 0.0 ! ! D72 D(14,13,15,17) 14.8928 -DE/DX = 0.0 ! ! D73 D(21,13,15,17) 135.1653 -DE/DX = 0.0 ! ! D74 D(1,14,16,17) 103.8813 -DE/DX = 0.0 ! ! D75 D(13,14,16,17) -14.8847 -DE/DX = 0.0 ! ! D76 D(20,14,16,17) -135.1593 -DE/DX = 0.0 ! ! D77 D(13,15,17,16) -24.4443 -DE/DX = 0.0 ! ! D78 D(13,15,17,22) -138.9789 -DE/DX = 0.0 ! ! D79 D(13,15,17,23) 94.1486 -DE/DX = 0.0 ! ! D80 D(14,16,17,15) 24.4405 -DE/DX = 0.0 ! ! D81 D(14,16,17,22) 138.9745 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 15:55:14 2017.