Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6704. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.74286 0.70076 0.48365 C 0.66767 1.23752 0.8285 C 1.4628 1.43559 -0.506 C 0.53162 2.50231 -0.99995 C -0.67824 3.06263 -0.18908 C -1.55029 1.70281 -0.0544 H -1.18353 -0.26408 0.77356 H 1.30383 0.4476 1.25343 H 1.93301 1.84234 0.36484 H 0.63626 3.36351 -0.37363 H -1.31504 3.85237 -0.61367 H -2.62757 1.52807 -0.18884 C -0.37207 3.57989 1.23419 O -0.57641 4.61744 2.56526 C 0.01273 4.23846 3.80465 C 0.69009 2.3737 1.85519 H 0.60288 5.12196 4.15984 H -0.83181 4.04125 4.51377 O 0.88835 3.00757 3.59562 H 0.93391 2.75076 -1.95981 H 2.23148 1.2302 -1.22143 H 0.30666 4.20155 0.68852 H 1.66555 2.67102 1.53119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.566 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(2,16) 1.5315 estimate D2E/DX2 ! ! R7 R(3,4) 1.4997 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,21) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5605 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(4,20) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.621 estimate D2E/DX2 ! ! R14 R(5,11) 1.0998 estimate D2E/DX2 ! ! R15 R(5,13) 1.545 estimate D2E/DX2 ! ! R16 R(6,12) 1.0996 estimate D2E/DX2 ! ! R17 R(13,14) 1.7 estimate D2E/DX2 ! ! R18 R(13,16) 1.723 estimate D2E/DX2 ! ! R19 R(13,22) 1.07 estimate D2E/DX2 ! ! R20 R(14,15) 1.4237 estimate D2E/DX2 ! ! R21 R(15,17) 1.1203 estimate D2E/DX2 ! ! R22 R(15,18) 1.1203 estimate D2E/DX2 ! ! R23 R(15,19) 1.525 estimate D2E/DX2 ! ! R24 R(16,19) 1.8628 estimate D2E/DX2 ! ! R25 R(16,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3625 estimate D2E/DX2 ! ! A2 A(2,1,7) 127.6359 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.4608 estimate D2E/DX2 ! ! A5 A(1,2,8) 111.3526 estimate D2E/DX2 ! ! A6 A(1,2,16) 114.8276 estimate D2E/DX2 ! ! A7 A(3,2,8) 97.2627 estimate D2E/DX2 ! ! A8 A(3,2,16) 118.0356 estimate D2E/DX2 ! ! A9 A(8,2,16) 105.3904 estimate D2E/DX2 ! ! A10 A(2,3,4) 93.1743 estimate D2E/DX2 ! ! A11 A(2,3,9) 65.0175 estimate D2E/DX2 ! ! A12 A(2,3,21) 155.5428 estimate D2E/DX2 ! ! A13 A(4,3,9) 105.6961 estimate D2E/DX2 ! ! A14 A(4,3,21) 111.2465 estimate D2E/DX2 ! ! A15 A(9,3,21) 107.544 estimate D2E/DX2 ! ! A16 A(3,4,5) 124.4481 estimate D2E/DX2 ! ! A17 A(3,4,10) 108.6019 estimate D2E/DX2 ! ! A18 A(3,4,20) 103.1314 estimate D2E/DX2 ! ! A19 A(5,4,10) 58.8465 estimate D2E/DX2 ! ! A20 A(5,4,20) 132.3951 estimate D2E/DX2 ! ! A21 A(10,4,20) 107.5441 estimate D2E/DX2 ! ! A22 A(4,5,6) 99.1511 estimate D2E/DX2 ! ! A23 A(4,5,11) 120.408 estimate D2E/DX2 ! ! A24 A(4,5,13) 116.4393 estimate D2E/DX2 ! ! A25 A(6,5,11) 108.8428 estimate D2E/DX2 ! ! A26 A(6,5,13) 108.1146 estimate D2E/DX2 ! ! A27 A(11,5,13) 103.2962 estimate D2E/DX2 ! ! A28 A(1,6,5) 108.8617 estimate D2E/DX2 ! ! A29 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A30 A(5,6,12) 130.5551 estimate D2E/DX2 ! ! A31 A(5,13,14) 154.3969 estimate D2E/DX2 ! ! A32 A(5,13,16) 102.698 estimate D2E/DX2 ! ! A33 A(5,13,22) 81.3975 estimate D2E/DX2 ! ! A34 A(14,13,16) 102.6593 estimate D2E/DX2 ! ! A35 A(14,13,22) 96.9472 estimate D2E/DX2 ! ! A36 A(16,13,22) 101.5071 estimate D2E/DX2 ! ! A37 A(13,14,15) 117.9972 estimate D2E/DX2 ! ! A38 A(14,15,17) 106.5042 estimate D2E/DX2 ! ! A39 A(14,15,18) 106.6159 estimate D2E/DX2 ! ! A40 A(14,15,19) 109.4602 estimate D2E/DX2 ! ! A41 A(17,15,18) 109.5889 estimate D2E/DX2 ! ! A42 A(17,15,19) 112.1817 estimate D2E/DX2 ! ! A43 A(18,15,19) 112.1816 estimate D2E/DX2 ! ! A44 A(2,16,13) 105.5873 estimate D2E/DX2 ! ! A45 A(2,16,19) 151.6812 estimate D2E/DX2 ! ! A46 A(2,16,23) 90.9449 estimate D2E/DX2 ! ! A47 A(13,16,19) 99.4474 estimate D2E/DX2 ! ! A48 A(13,16,23) 104.9714 estimate D2E/DX2 ! ! A49 A(19,16,23) 95.2399 estimate D2E/DX2 ! ! A50 A(15,19,16) 109.9745 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -74.1671 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9538 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 60.2945 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 117.4069 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 11.5277 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -108.1316 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 2.7594 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -169.4336 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 172.1875 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 64.3463 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 170.1939 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -112.5848 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 179.7827 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -74.3698 estimate D2E/DX2 ! ! D16 D(8,2,3,21) 2.8515 estimate D2E/DX2 ! ! D17 D(16,2,3,4) -68.4418 estimate D2E/DX2 ! ! D18 D(16,2,3,9) 37.4057 estimate D2E/DX2 ! ! D19 D(16,2,3,21) 114.6271 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.1438 estimate D2E/DX2 ! ! D21 D(1,2,16,19) 97.1289 estimate D2E/DX2 ! ! D22 D(1,2,16,23) -159.977 estimate D2E/DX2 ! ! D23 D(3,2,16,13) 75.7714 estimate D2E/DX2 ! ! D24 D(3,2,16,19) -132.9559 estimate D2E/DX2 ! ! D25 D(3,2,16,23) -30.0618 estimate D2E/DX2 ! ! D26 D(8,2,16,13) -177.0631 estimate D2E/DX2 ! ! D27 D(8,2,16,19) -25.7904 estimate D2E/DX2 ! ! D28 D(8,2,16,23) 77.1037 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 2.8447 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 67.3104 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -178.7914 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -62.0812 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 2.3844 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 116.2826 estimate D2E/DX2 ! ! D35 D(21,3,4,5) -178.518 estimate D2E/DX2 ! ! D36 D(21,3,4,10) -114.0523 estimate D2E/DX2 ! ! D37 D(21,3,4,20) -0.1541 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -62.1776 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 179.5376 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 53.4054 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -154.3179 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 87.3973 estimate D2E/DX2 ! ! D43 D(10,4,5,13) -38.735 estimate D2E/DX2 ! ! D44 D(20,4,5,6) 119.9802 estimate D2E/DX2 ! ! D45 D(20,4,5,11) 1.6954 estimate D2E/DX2 ! ! D46 D(20,4,5,13) -124.4368 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 53.3469 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -135.5593 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 179.9797 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -8.9265 estimate D2E/DX2 ! ! D51 D(13,5,6,1) -68.4699 estimate D2E/DX2 ! ! D52 D(13,5,6,12) 102.6239 estimate D2E/DX2 ! ! D53 D(4,5,13,14) 145.1787 estimate D2E/DX2 ! ! D54 D(4,5,13,16) -42.8987 estimate D2E/DX2 ! ! D55 D(4,5,13,22) 57.0479 estimate D2E/DX2 ! ! D56 D(6,5,13,14) -104.3616 estimate D2E/DX2 ! ! D57 D(6,5,13,16) 67.561 estimate D2E/DX2 ! ! D58 D(6,5,13,22) 167.5076 estimate D2E/DX2 ! ! D59 D(11,5,13,14) 10.883 estimate D2E/DX2 ! ! D60 D(11,5,13,16) -177.1944 estimate D2E/DX2 ! ! D61 D(11,5,13,22) -77.2478 estimate D2E/DX2 ! ! D62 D(5,13,14,15) 166.8328 estimate D2E/DX2 ! ! D63 D(16,13,14,15) -5.091 estimate D2E/DX2 ! ! D64 D(22,13,14,15) -108.5849 estimate D2E/DX2 ! ! D65 D(5,13,16,2) -9.072 estimate D2E/DX2 ! ! D66 D(5,13,16,19) -175.7078 estimate D2E/DX2 ! ! D67 D(5,13,16,23) 86.2252 estimate D2E/DX2 ! ! D68 D(14,13,16,2) 167.3601 estimate D2E/DX2 ! ! D69 D(14,13,16,19) 0.7243 estimate D2E/DX2 ! ! D70 D(14,13,16,23) -97.3428 estimate D2E/DX2 ! ! D71 D(22,13,16,2) -92.722 estimate D2E/DX2 ! ! D72 D(22,13,16,19) 100.6422 estimate D2E/DX2 ! ! D73 D(22,13,16,23) 2.5752 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 129.0109 estimate D2E/DX2 ! ! D75 D(13,14,15,18) -114.0314 estimate D2E/DX2 ! ! D76 D(13,14,15,19) 7.523 estimate D2E/DX2 ! ! D77 D(14,15,19,16) -6.4012 estimate D2E/DX2 ! ! D78 D(17,15,19,16) -124.3993 estimate D2E/DX2 ! ! D79 D(18,15,19,16) 111.7358 estimate D2E/DX2 ! ! D80 D(2,16,19,15) -148.8549 estimate D2E/DX2 ! ! D81 D(13,16,19,15) 3.1542 estimate D2E/DX2 ! ! D82 D(23,16,19,15) 109.3099 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 -0.742861 0.700757 0.483655 2 6 0 0.667671 1.237524 0.828498 3 6 0 1.462801 1.435586 -0.505997 4 6 0 0.531624 2.502305 -0.999946 5 6 0 -0.678242 3.062634 -0.189079 6 6 0 -1.550289 1.702807 -0.054401 7 1 0 -1.183535 -0.264078 0.773558 8 1 0 1.303826 0.447601 1.253432 9 1 0 1.933015 1.842339 0.364836 10 1 0 0.636260 3.363512 -0.373629 11 1 0 -1.315038 3.852374 -0.613668 12 1 0 -2.627565 1.528073 -0.188838 13 6 0 -0.372075 3.579890 1.234189 14 8 0 -0.576415 4.617436 2.565257 15 6 0 0.012730 4.238460 3.804647 16 6 0 0.690086 2.373702 1.855192 17 1 0 0.602879 5.121956 4.159841 18 1 0 -0.831813 4.041249 4.513772 19 8 0 0.888354 3.007568 3.595619 20 1 0 0.933911 2.750756 -1.959809 21 1 0 2.231485 1.230198 -1.221428 22 1 0 0.306659 4.201551 0.688518 23 1 0 1.665548 2.671020 1.531192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548107 0.000000 3 C 2.526723 1.565994 0.000000 4 C 2.659128 2.227417 1.499655 0.000000 5 C 2.456667 2.485552 2.707727 1.560529 0.000000 6 C 1.394829 2.432148 3.058440 2.422316 1.621029 7 H 1.099610 2.384280 3.395469 3.706745 3.499858 8 H 2.201266 1.099655 2.024100 3.145762 3.584387 9 H 2.911638 1.477118 1.070000 2.064481 2.935065 10 H 3.118842 2.442523 2.101806 1.070000 1.361067 11 H 3.385882 3.584469 3.683591 2.319926 1.099761 12 H 2.165365 3.460920 4.103686 3.404041 2.480874 13 C 2.998365 2.594674 3.315578 2.639928 1.544987 14 O 4.438598 3.998486 4.869823 4.290945 3.164514 15 C 4.910729 4.276918 5.342327 5.134939 4.220172 16 C 2.594840 1.531503 2.655628 2.862422 2.554602 17 H 5.905284 5.117700 6.008231 5.787146 4.979477 18 H 5.235327 4.867296 6.103509 5.884590 4.806046 19 O 4.203162 3.292221 4.429941 4.637000 4.096486 20 H 3.603412 3.183616 2.030508 1.070000 2.414911 21 H 3.469056 2.578326 1.070000 2.134675 3.590275 22 H 3.660468 2.989211 3.227088 2.406025 1.742796 23 H 3.283246 1.882670 2.391138 2.778652 2.933606 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.381116 2.631298 0.000000 9 H 3.511215 3.783771 1.769399 0.000000 10 H 2.764208 4.217476 3.405218 2.130932 0.000000 11 H 2.233554 4.345902 4.683694 3.943039 2.025875 12 H 1.099604 2.494641 4.324743 4.604802 3.749072 13 C 2.563609 3.955596 3.552499 3.014680 1.910141 14 O 4.038082 5.235262 4.758542 4.340536 3.417595 15 C 4.874917 5.558003 4.748288 4.610986 4.314199 16 C 3.019258 3.411490 2.109184 2.012058 2.439316 17 H 5.838369 6.608143 5.548706 5.189144 4.862673 18 H 5.181962 5.713909 5.301422 5.449142 5.147937 19 O 4.579523 4.791704 3.494552 3.589852 3.993141 20 H 3.301519 4.587384 3.970677 2.688383 1.726278 21 H 3.985866 4.227906 2.756436 1.726278 2.795449 22 H 3.200610 4.708477 3.924999 2.883693 1.392516 23 H 3.713912 4.160058 2.269711 1.455554 2.273173 11 12 13 14 15 11 H 0.000000 12 H 2.702885 0.000000 13 C 2.092368 3.364847 0.000000 14 O 3.352082 4.619137 1.700000 0.000000 15 C 4.629637 5.501389 2.681239 1.423658 0.000000 16 C 3.507458 3.987474 1.722997 2.672557 2.781459 17 H 5.298739 6.500983 3.447890 2.046454 1.120270 18 H 5.153622 5.626307 3.343632 2.047909 1.120270 19 O 4.825633 5.373334 2.737259 2.408084 1.524961 20 H 2.843138 4.161179 3.548900 5.122676 6.024184 21 H 4.452303 4.976478 4.281312 5.804883 6.263700 22 H 2.108912 4.065330 1.070000 2.115403 3.130179 23 H 3.857449 4.763995 2.250813 3.143918 3.218272 16 17 18 19 20 16 C 0.000000 17 H 3.587746 0.000000 18 H 3.487828 1.830720 0.000000 19 O 1.862844 2.206916 2.206915 0.000000 20 H 3.841334 6.571324 6.833038 5.561548 0.000000 21 H 3.626168 6.837850 7.083666 5.307258 2.130962 22 H 2.202085 3.603468 3.994294 3.196124 3.084135 23 H 1.070000 3.747820 4.124333 2.231402 3.567735 21 22 23 21 H 0.000000 22 H 4.022659 0.000000 23 H 3.158032 2.213415 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 -1.633482 -0.163781 1.496628 2 6 0 -1.063938 -1.081615 0.387648 3 6 0 -2.084525 -1.116849 -0.799576 4 6 0 -1.914449 0.342810 -1.098634 5 6 0 -0.919836 1.286523 -0.353382 6 6 0 -1.536486 1.181751 1.142111 7 1 0 -1.909067 -0.443304 2.523791 8 1 0 -1.139741 -2.142317 0.667660 9 1 0 -1.135930 -1.566989 -1.005588 10 1 0 -0.922285 0.502606 -1.466023 11 1 0 -0.843837 2.347498 -0.632723 12 1 0 -1.735670 1.963160 1.889677 13 6 0 0.554234 0.827084 -0.298443 14 8 0 2.236701 1.070522 -0.292040 15 6 0 3.068449 -0.020912 0.087129 16 6 0 0.414355 -0.852500 0.059540 17 1 0 3.840992 -0.126743 -0.717222 18 1 0 3.564266 0.272820 1.047801 19 8 0 2.219020 -1.278303 0.238600 20 1 0 -2.589770 0.504457 -1.912704 21 1 0 -2.803158 -1.565409 -1.453227 22 1 0 0.427055 0.830207 -1.360853 23 1 0 0.295439 -1.328798 -0.891196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0498013 0.8331809 0.7631356 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 370.7743089732 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) = 0.480833583120 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0131 ********************************************************************** 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 -- -1.23368 -1.04916 -1.04511 -0.96808 -0.96359 Alpha occ. eigenvalues -- -0.94008 -0.84517 -0.77764 -0.77275 -0.76469 Alpha occ. eigenvalues -- -0.66412 -0.63754 -0.62640 -0.58410 -0.57719 Alpha occ. eigenvalues -- -0.57028 -0.54976 -0.53617 -0.51124 -0.49926 Alpha occ. eigenvalues -- -0.48182 -0.46136 -0.45617 -0.44541 -0.43121 Alpha occ. eigenvalues -- -0.40090 -0.38310 -0.36322 -0.35023 -0.34832 Alpha virt. eigenvalues -- -0.03733 -0.02440 0.02673 0.06110 0.07374 Alpha virt. eigenvalues -- 0.08535 0.09925 0.10678 0.10972 0.11786 Alpha virt. eigenvalues -- 0.12694 0.14057 0.14628 0.15245 0.16938 Alpha virt. eigenvalues -- 0.18105 0.18474 0.18966 0.19282 0.19671 Alpha virt. eigenvalues -- 0.20020 0.20278 0.20791 0.21733 0.21969 Alpha virt. eigenvalues -- 0.22877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139215 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.352805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.403987 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095549 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140334 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845565 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852680 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838165 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.812423 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837646 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846282 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.907055 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.493607 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770440 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.855125 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.874304 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890258 19 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.521062 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.817643 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.794479 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.891502 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.887818 Mulliken charges: 1 1 C -0.139215 2 C -0.132055 3 C -0.352805 4 C -0.403987 5 C -0.095549 6 C -0.140334 7 H 0.154435 8 H 0.147320 9 H 0.161835 10 H 0.187577 11 H 0.162354 12 H 0.153718 13 C 0.092945 14 O -0.493607 15 C 0.229560 16 C 0.144875 17 H 0.125696 18 H 0.109742 19 O -0.521062 20 H 0.182357 21 H 0.205521 22 H 0.108498 23 H 0.112182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015221 2 C 0.015265 3 C 0.014550 4 C -0.034053 5 C 0.066804 6 C 0.013384 13 C 0.201443 14 O -0.493607 15 C 0.464998 16 C 0.257056 19 O -0.521062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6530 Y= 0.1005 Z= -1.5204 Tot= 2.2481 N-N= 3.707743089732D+02 E-N=-6.654549063690D+02 KE=-3.665650804253D+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 -0.033032269 0.059679771 -0.002293923 2 6 -0.094505670 -0.169776863 0.051656776 3 6 -0.040299691 0.052437444 0.015776210 4 6 0.027028430 0.030806034 -0.028448886 5 6 -0.224180796 -0.113064869 -0.010281485 6 6 0.047580697 -0.019292429 0.035413139 7 1 0.018075853 0.007238062 -0.004742092 8 1 -0.003664837 -0.024814656 0.018624833 9 1 0.111778257 0.049614654 -0.012926456 10 1 0.124213799 0.068361894 -0.016846504 11 1 -0.000025450 -0.000030135 -0.017671086 12 1 0.016087540 0.015076071 -0.008116285 13 6 0.099188610 -0.018460743 0.109237260 14 8 -0.013627717 -0.044813640 -0.076546699 15 6 0.012932238 -0.054370292 -0.025625233 16 6 -0.042830717 0.123617114 0.016117639 17 1 0.003145427 -0.014567107 -0.008832688 18 1 0.011515620 -0.009336753 -0.006417590 19 8 -0.047408587 0.000920840 -0.070202212 20 1 -0.029391891 0.006623220 -0.022617333 21 1 -0.009176813 -0.039555681 0.002203582 22 1 0.034700830 0.060244552 0.030819088 23 1 0.031897135 0.033463512 0.031719946 ------------------------------------------------------------------- Cartesian Forces: Max 0.224180796 RMS 0.057488474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113679655 RMS 0.028877230 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00349 0.00563 0.00626 0.00668 0.00683 Eigenvalues --- 0.00785 0.00988 0.01084 0.01480 0.01755 Eigenvalues --- 0.03010 0.03171 0.03523 0.03920 0.04518 Eigenvalues --- 0.04860 0.05394 0.05788 0.05824 0.06133 Eigenvalues --- 0.06432 0.06762 0.07614 0.07941 0.08812 Eigenvalues --- 0.09379 0.11224 0.11623 0.11995 0.12256 Eigenvalues --- 0.12689 0.14010 0.15347 0.15779 0.15913 Eigenvalues --- 0.15989 0.16975 0.17974 0.18563 0.21103 Eigenvalues --- 0.22191 0.23530 0.24260 0.25735 0.26602 Eigenvalues --- 0.26860 0.28540 0.29412 0.30134 0.31536 Eigenvalues --- 0.31536 0.33709 0.33720 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40516 0.42239 RFO step: Lambda=-2.93888725D-01 EMin= 3.49241127D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.04250067 RMS(Int)= 0.00126953 Iteration 2 RMS(Cart)= 0.00120136 RMS(Int)= 0.00032608 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00032606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92550 -0.02681 0.00000 -0.02299 -0.02310 2.90240 R2 2.63584 -0.04352 0.00000 -0.02975 -0.02991 2.60593 R3 2.07796 -0.01485 0.00000 -0.01040 -0.01040 2.06757 R4 2.95930 0.07813 0.00000 0.06458 0.06438 3.02368 R5 2.07805 0.02290 0.00000 0.01604 0.01604 2.09409 R6 2.89412 0.02223 0.00000 0.01665 0.01652 2.91064 R7 2.83394 0.03876 0.00000 0.03119 0.03157 2.86551 R8 2.02201 0.05746 0.00000 0.03812 0.03812 2.06013 R9 2.02201 -0.00047 0.00000 -0.00031 -0.00031 2.02169 R10 2.94897 0.08057 0.00000 0.06358 0.06399 3.01296 R11 2.02201 0.05731 0.00000 0.03802 0.03802 2.06003 R12 2.02201 0.01078 0.00000 0.00715 0.00715 2.02916 R13 3.06330 -0.03890 0.00000 -0.03525 -0.03525 3.02805 R14 2.07825 0.00682 0.00000 0.00477 0.00477 2.08302 R15 2.91960 0.05036 0.00000 0.03975 0.03980 2.95940 R16 2.07795 -0.01716 0.00000 -0.01202 -0.01202 2.06593 R17 3.21253 -0.10778 0.00000 -0.10098 -0.10092 3.11162 R18 3.25599 -0.06386 0.00000 -0.05597 -0.05592 3.20008 R19 2.02201 0.04130 0.00000 0.02740 0.02740 2.04940 R20 2.69032 -0.00523 0.00000 -0.00499 -0.00519 2.68513 R21 2.11700 -0.01263 0.00000 -0.00916 -0.00916 2.10784 R22 2.11700 -0.01110 0.00000 -0.00805 -0.00805 2.10895 R23 2.88176 -0.06686 0.00000 -0.05116 -0.05138 2.83038 R24 3.52026 -0.11368 0.00000 -0.11971 -0.11966 3.40060 R25 2.02201 0.02877 0.00000 0.01909 0.01909 2.04110 A1 1.94364 0.01092 0.00000 0.01007 0.01015 1.95379 A2 2.22767 -0.01834 0.00000 -0.01706 -0.01712 2.21055 A3 2.09447 0.00717 0.00000 0.00722 0.00723 2.10170 A4 1.89300 0.00439 0.00000 0.00148 0.00106 1.89406 A5 1.94347 -0.00040 0.00000 -0.00424 -0.00430 1.93917 A6 2.00412 -0.01824 0.00000 -0.01581 -0.01556 1.98856 A7 1.69755 0.01003 0.00000 0.01712 0.01733 1.71488 A8 2.06011 -0.00171 0.00000 -0.00607 -0.00625 2.05386 A9 1.83941 0.01109 0.00000 0.01336 0.01321 1.85262 A10 1.62620 0.01674 0.00000 0.01937 0.01969 1.64589 A11 1.13477 0.05774 0.00000 0.06972 0.07004 1.20481 A12 2.71473 -0.02721 0.00000 -0.02660 -0.02702 2.68771 A13 1.84474 0.01395 0.00000 0.01098 0.00972 1.85446 A14 1.94162 0.00976 0.00000 0.00633 0.00608 1.94769 A15 1.87700 -0.05279 0.00000 -0.05841 -0.05753 1.81947 A16 2.17203 -0.04523 0.00000 -0.03831 -0.03847 2.13356 A17 1.89546 -0.05469 0.00000 -0.05376 -0.05200 1.84346 A18 1.79998 0.04223 0.00000 0.03730 0.03695 1.83694 A19 1.02707 0.09090 0.00000 0.10484 0.10516 1.13223 A20 2.31073 0.00387 0.00000 0.00221 0.00190 2.31263 A21 1.87700 -0.03993 0.00000 -0.04450 -0.04463 1.83237 A22 1.73051 0.01916 0.00000 0.01779 0.01777 1.74828 A23 2.10152 -0.01996 0.00000 -0.01643 -0.01644 2.08507 A24 2.03225 0.00169 0.00000 -0.00367 -0.00348 2.02876 A25 1.89967 0.00073 0.00000 -0.00286 -0.00276 1.89691 A26 1.88696 -0.02700 0.00000 -0.02189 -0.02171 1.86525 A27 1.80286 0.02117 0.00000 0.02308 0.02292 1.82578 A28 1.89999 0.01953 0.00000 0.01738 0.01752 1.91752 A29 2.09453 0.00326 0.00000 0.00475 0.00470 2.09924 A30 2.27862 -0.02318 0.00000 -0.02237 -0.02244 2.25617 A31 2.69473 -0.02763 0.00000 -0.02678 -0.02717 2.66756 A32 1.79242 0.01464 0.00000 0.01511 0.01500 1.80742 A33 1.42065 0.03354 0.00000 0.04104 0.04120 1.46185 A34 1.79174 0.01124 0.00000 0.00954 0.00972 1.80146 A35 1.69205 -0.02763 0.00000 -0.03169 -0.03125 1.66080 A36 1.77163 0.00736 0.00000 0.00643 0.00602 1.77765 A37 2.05944 -0.03399 0.00000 -0.02968 -0.02967 2.02977 A38 1.85885 -0.00351 0.00000 -0.00163 -0.00156 1.85729 A39 1.86080 -0.00035 0.00000 0.00292 0.00314 1.86394 A40 1.91044 0.02621 0.00000 0.01891 0.01856 1.92900 A41 1.91269 0.00953 0.00000 0.00937 0.00928 1.92197 A42 1.95794 -0.01468 0.00000 -0.01391 -0.01391 1.94403 A43 1.95794 -0.01564 0.00000 -0.01401 -0.01393 1.94401 A44 1.84285 0.00848 0.00000 0.00941 0.00909 1.85194 A45 2.64734 -0.03097 0.00000 -0.03273 -0.03301 2.61433 A46 1.58729 0.03094 0.00000 0.03618 0.03634 1.62363 A47 1.73568 0.01549 0.00000 0.01533 0.01560 1.75128 A48 1.83210 0.00233 0.00000 0.00153 0.00115 1.83324 A49 1.66225 -0.01927 0.00000 -0.02223 -0.02186 1.64039 A50 1.91942 -0.01892 0.00000 -0.01420 -0.01432 1.90510 D1 -1.29446 0.00837 0.00000 0.01346 0.01374 -1.28072 D2 3.14079 -0.00535 0.00000 -0.00532 -0.00506 3.13573 D3 1.05234 -0.00660 0.00000 -0.00838 -0.00811 1.04423 D4 2.04914 0.00836 0.00000 0.01075 0.01083 2.05997 D5 0.20120 -0.00536 0.00000 -0.00804 -0.00796 0.19324 D6 -1.88725 -0.00661 0.00000 -0.01110 -0.01101 -1.89826 D7 0.04816 0.00533 0.00000 0.00323 0.00325 0.05141 D8 -2.95717 0.00987 0.00000 0.00681 0.00665 -2.95053 D9 3.00524 0.00193 0.00000 0.00247 0.00271 3.00795 D10 -0.00010 0.00647 0.00000 0.00606 0.00610 0.00600 D11 1.12306 -0.01705 0.00000 -0.01491 -0.01510 1.10796 D12 2.97044 -0.01377 0.00000 -0.01705 -0.01649 2.95395 D13 -1.96498 0.01157 0.00000 0.02130 0.02103 -1.94395 D14 3.13780 -0.01185 0.00000 -0.01175 -0.01194 3.12586 D15 -1.29800 -0.00857 0.00000 -0.01389 -0.01333 -1.31133 D16 0.04977 0.01676 0.00000 0.02446 0.02419 0.07395 D17 -1.19453 0.00696 0.00000 0.01265 0.01236 -1.18217 D18 0.65285 0.01024 0.00000 0.01052 0.01097 0.66382 D19 2.00062 0.03558 0.00000 0.04886 0.04849 2.04911 D20 -0.94499 0.01425 0.00000 0.01486 0.01475 -0.93024 D21 1.69522 -0.00193 0.00000 -0.00498 -0.00486 1.69036 D22 -2.79212 0.00190 0.00000 0.00169 0.00136 -2.79077 D23 1.32246 -0.00048 0.00000 -0.00631 -0.00641 1.31605 D24 -2.32052 -0.01666 0.00000 -0.02615 -0.02602 -2.34654 D25 -0.52468 -0.01283 0.00000 -0.01947 -0.01980 -0.54447 D26 -3.09033 0.01811 0.00000 0.02041 0.02042 -3.06991 D27 -0.45013 0.00192 0.00000 0.00057 0.00081 -0.44932 D28 1.34571 0.00575 0.00000 0.00725 0.00703 1.35275 D29 0.04965 -0.00693 0.00000 -0.01037 -0.00987 0.03978 D30 1.17479 0.06854 0.00000 0.08289 0.08361 1.25840 D31 -3.12050 0.02122 0.00000 0.02846 0.02893 -3.09156 D32 -1.08352 -0.07082 0.00000 -0.08769 -0.08791 -1.17143 D33 0.04162 0.00465 0.00000 0.00558 0.00557 0.04719 D34 2.02951 -0.04267 0.00000 -0.04885 -0.04910 1.98041 D35 -3.11573 -0.02114 0.00000 -0.02789 -0.02834 3.13912 D36 -1.99059 0.05433 0.00000 0.06537 0.06514 -1.92545 D37 -0.00269 0.00701 0.00000 0.01095 0.01047 0.00778 D38 -1.08520 0.02220 0.00000 0.02356 0.02296 -1.06224 D39 3.13352 0.01680 0.00000 0.02197 0.02147 -3.12820 D40 0.93210 0.00276 0.00000 0.00712 0.00674 0.93884 D41 -2.69336 0.00916 0.00000 0.00402 0.00448 -2.68888 D42 1.52537 0.00375 0.00000 0.00243 0.00298 1.52835 D43 -0.67605 -0.01028 0.00000 -0.01242 -0.01174 -0.68779 D44 2.09405 -0.01517 0.00000 -0.02792 -0.02812 2.06593 D45 0.02959 -0.02058 0.00000 -0.02951 -0.02961 -0.00002 D46 -2.17183 -0.03461 0.00000 -0.04436 -0.04434 -2.21617 D47 0.93108 0.01450 0.00000 0.01225 0.01203 0.94311 D48 -2.36596 0.01272 0.00000 0.01159 0.01157 -2.35438 D49 3.14124 0.00232 0.00000 0.00174 0.00153 -3.14042 D50 -0.15580 0.00054 0.00000 0.00108 0.00107 -0.15473 D51 -1.19503 0.01391 0.00000 0.01634 0.01606 -1.17897 D52 1.79112 0.01213 0.00000 0.01567 0.01560 1.80672 D53 2.53385 0.00511 0.00000 0.01256 0.01221 2.54606 D54 -0.74872 -0.01965 0.00000 -0.01876 -0.01894 -0.76766 D55 0.99567 -0.00694 0.00000 -0.00556 -0.00529 0.99038 D56 -1.82145 0.01211 0.00000 0.01834 0.01822 -1.80323 D57 1.17916 -0.01265 0.00000 -0.01299 -0.01292 1.16624 D58 2.92356 0.00006 0.00000 0.00022 0.00072 2.92428 D59 0.18994 0.01174 0.00000 0.01692 0.01659 0.20653 D60 -3.09263 -0.01302 0.00000 -0.01440 -0.01456 -3.10719 D61 -1.34823 -0.00031 0.00000 -0.00119 -0.00092 -1.34915 D62 2.91178 -0.02462 0.00000 -0.03226 -0.03204 2.87974 D63 -0.08886 0.00003 0.00000 -0.00112 -0.00111 -0.08997 D64 -1.89516 -0.00246 0.00000 -0.00127 -0.00078 -1.89595 D65 -0.15834 -0.00360 0.00000 -0.00318 -0.00302 -0.16135 D66 -3.06668 0.01768 0.00000 0.02046 0.02115 -3.04553 D67 1.50491 0.03299 0.00000 0.03910 0.03943 1.54435 D68 2.92098 -0.01823 0.00000 -0.02056 -0.02114 2.89984 D69 0.01264 0.00305 0.00000 0.00308 0.00303 0.01567 D70 -1.69895 0.01836 0.00000 0.02172 0.02131 -1.67764 D71 -1.61830 -0.04265 0.00000 -0.04992 -0.05013 -1.66843 D72 1.75654 -0.02136 0.00000 -0.02628 -0.02596 1.73058 D73 0.04495 -0.00605 0.00000 -0.00764 -0.00767 0.03727 D74 2.25167 -0.00490 0.00000 -0.00612 -0.00614 2.24552 D75 -1.99022 0.00420 0.00000 0.00528 0.00532 -1.98491 D76 0.13130 0.00004 0.00000 0.00090 0.00105 0.13235 D77 -0.11172 0.00080 0.00000 0.00003 -0.00015 -0.11187 D78 -2.17118 -0.00281 0.00000 -0.00164 -0.00152 -2.17270 D79 1.95016 0.00776 0.00000 0.00730 0.00707 1.95723 D80 -2.59801 0.01320 0.00000 0.01710 0.01719 -2.58081 D81 0.05505 -0.00261 0.00000 -0.00210 -0.00189 0.05316 D82 1.90782 -0.00185 0.00000 -0.00277 -0.00310 1.90471 Item Value Threshold Converged? Maximum Force 0.113680 0.000450 NO RMS Force 0.028877 0.000300 NO Maximum Displacement 0.210548 0.001800 NO RMS Displacement 0.042775 0.001200 NO Predicted change in Energy=-1.209141D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751421 0.727661 0.525950 2 6 0 0.657971 1.239975 0.857746 3 6 0 1.463720 1.433580 -0.511007 4 6 0 0.537078 2.512542 -1.036868 5 6 0 -0.694677 3.063952 -0.187868 6 6 0 -1.545113 1.716859 -0.015511 7 1 0 -1.188538 -0.227079 0.833317 8 1 0 1.281558 0.436205 1.297147 9 1 0 2.004024 1.876645 0.325798 10 1 0 0.747678 3.398231 -0.437232 11 1 0 -1.346845 3.840420 -0.620087 12 1 0 -2.619723 1.556629 -0.136842 13 6 0 -0.365982 3.581440 1.253196 14 8 0 -0.591923 4.590829 2.534355 15 6 0 -0.005227 4.188058 3.764210 16 6 0 0.678775 2.400294 1.870453 17 1 0 0.586272 5.059449 4.131594 18 1 0 -0.845086 3.970745 4.466269 19 8 0 0.863207 2.984544 3.562467 20 1 0 0.905133 2.747422 -2.017877 21 1 0 2.228041 1.191426 -1.219328 22 1 0 0.322631 4.237676 0.732329 23 1 0 1.667462 2.717718 1.573201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535884 0.000000 3 C 2.545673 1.600062 0.000000 4 C 2.699709 2.285521 1.516363 0.000000 5 C 2.443566 2.499972 2.724191 1.594389 0.000000 6 C 1.379000 2.417349 3.062489 2.451897 1.602376 7 H 1.094109 2.358483 3.405799 3.739100 3.481036 8 H 2.193785 1.108143 2.073008 3.211395 3.607746 9 H 2.992107 1.581194 1.090173 2.100752 2.992748 10 H 3.210445 2.518547 2.092370 1.090119 1.501437 11 H 3.370044 3.600776 3.701899 2.342249 1.102287 12 H 2.148729 3.439877 4.102395 3.418948 2.445491 13 C 2.970102 2.585985 3.327691 2.683739 1.566046 14 O 4.356971 3.949871 4.844391 4.283405 3.122885 15 C 4.797654 4.192679 5.293622 5.113883 4.166279 16 C 2.578924 1.540244 2.687383 2.912936 2.561932 17 H 5.792622 5.031064 5.955719 5.762131 4.927534 18 H 5.104163 4.768409 6.044921 5.858434 4.744037 19 O 4.113512 3.225083 4.399920 4.634979 4.061813 20 H 3.646184 3.256177 2.075779 1.073783 2.451228 21 H 3.484002 2.604172 1.069834 2.153601 3.621126 22 H 3.676464 3.019006 3.272755 2.480350 1.805355 23 H 3.302734 1.927348 2.456510 2.851724 2.966639 6 7 8 9 10 6 C 0.000000 7 H 2.150942 0.000000 8 H 3.369453 2.599318 0.000000 9 H 3.569089 3.856901 1.881581 0.000000 10 H 2.874325 4.301872 3.473715 2.115619 0.000000 11 H 2.216829 4.322267 4.708818 3.997428 2.148486 12 H 1.093244 2.484173 4.304842 4.657841 3.849820 13 C 2.544922 3.918892 3.550891 3.063221 2.032572 14 O 3.958547 5.144096 4.722448 4.357001 3.470901 15 C 4.771202 5.429898 4.671040 4.604606 4.340831 16 C 2.994932 3.386089 2.132997 2.101536 2.515161 17 H 5.737089 6.478885 5.467348 5.159878 4.864141 18 H 5.065214 5.562196 5.201819 5.444831 5.187388 19 O 4.495437 4.687477 3.435218 3.606235 4.022695 20 H 3.327947 4.621734 4.058670 2.731048 1.716619 21 H 3.995241 4.230665 2.792640 1.705029 2.770043 22 H 3.225252 4.714645 3.961028 2.926913 1.501069 23 H 3.721070 4.168452 2.330328 1.541652 2.313210 11 12 13 14 15 11 H 0.000000 12 H 2.658842 0.000000 13 C 2.130340 3.333378 0.000000 14 O 3.329193 4.522569 1.646598 0.000000 15 C 4.598136 5.383142 2.608318 1.420909 0.000000 16 C 3.518506 3.952352 1.693407 2.617992 2.692633 17 H 5.272707 6.384958 3.372903 2.039343 1.115420 18 H 5.112706 5.492351 3.271840 2.044721 1.116008 19 O 4.807350 5.277749 2.683268 2.398868 1.497773 20 H 2.867031 4.169039 3.607109 5.134408 6.027994 21 H 4.489551 4.980559 4.307494 5.796402 6.229201 22 H 2.184947 4.074423 1.084498 2.051444 3.049960 23 H 3.893201 4.759446 2.232334 3.088233 3.124149 16 17 18 19 20 16 C 0.000000 17 H 3.491764 0.000000 18 H 3.395103 1.829226 0.000000 19 O 1.799521 2.169292 2.169727 0.000000 20 H 3.910351 6.577472 6.826707 5.585537 0.000000 21 H 3.661740 6.803630 7.035250 5.286171 2.192918 22 H 2.190465 3.507109 3.921367 3.142012 3.181792 23 H 1.080101 3.632912 4.031478 2.162221 3.671221 21 22 23 21 H 0.000000 22 H 4.088912 0.000000 23 H 3.231414 2.196795 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 -1.561733 -0.168878 1.516205 2 6 0 -1.031807 -1.088278 0.405881 3 6 0 -2.099019 -1.113075 -0.786025 4 6 0 -1.951124 0.362638 -1.101866 5 6 0 -0.917855 1.298702 -0.328421 6 6 0 -1.477260 1.162483 1.166945 7 1 0 -1.804517 -0.457858 2.543153 8 1 0 -1.100553 -2.153575 0.703198 9 1 0 -1.164357 -1.585180 -1.089343 10 1 0 -0.974781 0.465000 -1.575824 11 1 0 -0.857134 2.368595 -0.586643 12 1 0 -1.646960 1.940638 1.915850 13 6 0 0.570892 0.813452 -0.302707 14 8 0 2.196810 1.073600 -0.303906 15 6 0 3.010985 -0.028861 0.071169 16 6 0 0.443624 -0.840010 0.040070 17 1 0 3.776861 -0.142676 -0.731727 18 1 0 3.502654 0.246351 1.034494 19 8 0 2.182607 -1.268340 0.215407 20 1 0 -2.661067 0.556638 -1.883758 21 1 0 -2.840150 -1.575556 -1.403585 22 1 0 0.469446 0.825553 -1.382382 23 1 0 0.345008 -1.319056 -0.922951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408158 0.8493843 0.7793921 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 371.3329345976 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.003144 -0.006108 0.000421 Ang= -0.79 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) = 0.364947531004 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0099 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 -0.024320548 0.048054017 0.000370901 2 6 -0.063159557 -0.145692409 0.038258638 3 6 -0.043945408 0.062297831 0.039179150 4 6 0.021217268 0.044218568 0.007876977 5 6 -0.172087985 -0.099488441 -0.006537688 6 6 0.039133764 -0.009109255 0.027186095 7 1 0.015743261 0.003852536 -0.004119583 8 1 -0.004787075 -0.016141865 0.013279302 9 1 0.082593991 0.037616835 -0.016642997 10 1 0.090417283 0.048817909 -0.017660860 11 1 0.004209014 -0.000793718 -0.014109344 12 1 0.011811847 0.013154351 -0.008848848 13 6 0.100936722 -0.013368431 0.078707923 14 8 -0.016784887 -0.042949206 -0.073460750 15 6 0.009609469 -0.046203322 -0.017573605 16 6 -0.030093309 0.113037706 0.009246535 17 1 0.003398616 -0.011045225 -0.007257677 18 1 0.008650929 -0.007752638 -0.004703056 19 8 -0.041462071 -0.009375973 -0.072595583 20 1 -0.031205189 0.001983631 -0.017916626 21 1 -0.011696176 -0.039664376 0.002202034 22 1 0.026758048 0.043816115 0.020997194 23 1 0.025061994 0.024735362 0.024121865 ------------------------------------------------------------------- Cartesian Forces: Max 0.172087985 RMS 0.047815604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109860303 RMS 0.023016749 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.16D-01 DEPred=-1.21D-01 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.0999D+00 Trust test= 9.58D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08416508 RMS(Int)= 0.00619877 Iteration 2 RMS(Cart)= 0.00606338 RMS(Int)= 0.00202901 Iteration 3 RMS(Cart)= 0.00006072 RMS(Int)= 0.00202822 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00202822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90240 -0.02324 -0.04620 0.00000 -0.04663 2.85577 R2 2.60593 -0.02992 -0.05983 0.00000 -0.06060 2.54533 R3 2.06757 -0.01081 -0.02079 0.00000 -0.02079 2.04678 R4 3.02368 0.03283 0.12875 0.00000 0.12788 3.15156 R5 2.09409 0.01428 0.03208 0.00000 0.03208 2.12616 R6 2.91064 0.00252 0.03304 0.00000 0.03214 2.94277 R7 2.86551 0.02603 0.06315 0.00000 0.06512 2.93063 R8 2.06013 0.04345 0.07624 0.00000 0.07624 2.13637 R9 2.02169 -0.00084 -0.00063 0.00000 -0.00063 2.02107 R10 3.01296 0.03192 0.12797 0.00000 0.12988 3.14284 R11 2.06003 0.04742 0.07604 0.00000 0.07604 2.13607 R12 2.02916 0.00611 0.01430 0.00000 0.01430 2.04346 R13 3.02805 -0.03461 -0.07050 0.00000 -0.07064 2.95741 R14 2.08302 0.00248 0.00955 0.00000 0.00955 2.09257 R15 2.95940 0.01929 0.07959 0.00000 0.07990 3.03929 R16 2.06593 -0.01256 -0.02404 0.00000 -0.02404 2.04189 R17 3.11162 -0.09818 -0.20183 0.00000 -0.20134 2.91028 R18 3.20008 -0.06112 -0.11183 0.00000 -0.11115 3.08892 R19 2.04940 0.03342 0.05479 0.00000 0.05479 2.10420 R20 2.68513 0.00018 -0.01039 0.00000 -0.01192 2.67320 R21 2.10784 -0.00922 -0.01833 0.00000 -0.01833 2.08951 R22 2.10895 -0.00796 -0.01610 0.00000 -0.01610 2.09285 R23 2.83038 -0.05226 -0.10276 0.00000 -0.10434 2.72604 R24 3.40060 -0.10986 -0.23933 0.00000 -0.23894 3.16166 R25 2.04110 0.02357 0.03818 0.00000 0.03818 2.07927 A1 1.95379 0.00609 0.02030 0.00000 0.02093 1.97473 A2 2.21055 -0.01489 -0.03423 0.00000 -0.03462 2.17593 A3 2.10170 0.00882 0.01447 0.00000 0.01445 2.11615 A4 1.89406 0.00654 0.00212 0.00000 -0.00057 1.89349 A5 1.93917 -0.00150 -0.00859 0.00000 -0.00879 1.93038 A6 1.98856 -0.00998 -0.03112 0.00000 -0.02970 1.95886 A7 1.71488 0.01193 0.03465 0.00000 0.03575 1.75063 A8 2.05386 -0.01388 -0.01250 0.00000 -0.01328 2.04058 A9 1.85262 0.01054 0.02642 0.00000 0.02542 1.87804 A10 1.64589 0.01710 0.03938 0.00000 0.04059 1.68648 A11 1.20481 0.04439 0.14008 0.00000 0.14231 1.34712 A12 2.68771 -0.03129 -0.05404 0.00000 -0.05581 2.63191 A13 1.85446 0.00836 0.01943 0.00000 0.01137 1.86583 A14 1.94769 0.01300 0.01215 0.00000 0.01030 1.95799 A15 1.81947 -0.03993 -0.11505 0.00000 -0.10964 1.70984 A16 2.13356 -0.03253 -0.07694 0.00000 -0.07695 2.05661 A17 1.84346 -0.03409 -0.10401 0.00000 -0.09271 1.75075 A18 1.83694 0.03746 0.07391 0.00000 0.07143 1.90837 A19 1.13223 0.06674 0.21033 0.00000 0.21152 1.34375 A20 2.31263 -0.00522 0.00380 0.00000 0.00120 2.31383 A21 1.83237 -0.03050 -0.08926 0.00000 -0.08917 1.74320 A22 1.74828 0.01886 0.03553 0.00000 0.03508 1.78336 A23 2.08507 -0.01424 -0.03289 0.00000 -0.03281 2.05227 A24 2.02876 -0.00903 -0.00697 0.00000 -0.00577 2.02300 A25 1.89691 -0.00067 -0.00552 0.00000 -0.00476 1.89215 A26 1.86525 -0.01747 -0.04342 0.00000 -0.04219 1.82306 A27 1.82578 0.02038 0.04584 0.00000 0.04467 1.87045 A28 1.91752 0.01518 0.03505 0.00000 0.03568 1.95320 A29 2.09924 0.00499 0.00941 0.00000 0.00927 2.10850 A30 2.25617 -0.02031 -0.04489 0.00000 -0.04520 2.21097 A31 2.66756 -0.02958 -0.05435 0.00000 -0.05660 2.61096 A32 1.80742 0.01557 0.03001 0.00000 0.02926 1.83669 A33 1.46185 0.02476 0.08239 0.00000 0.08327 1.54513 A34 1.80146 0.01189 0.01943 0.00000 0.02042 1.82188 A35 1.66080 -0.01837 -0.06250 0.00000 -0.05979 1.60100 A36 1.77765 0.00554 0.01204 0.00000 0.00936 1.78701 A37 2.02977 -0.03176 -0.05935 0.00000 -0.05919 1.97058 A38 1.85729 -0.00256 -0.00311 0.00000 -0.00262 1.85468 A39 1.86394 0.00037 0.00627 0.00000 0.00758 1.87151 A40 1.92900 0.02014 0.03712 0.00000 0.03482 1.96382 A41 1.92197 0.00787 0.01856 0.00000 0.01800 1.93997 A42 1.94403 -0.01201 -0.02781 0.00000 -0.02774 1.91629 A43 1.94401 -0.01258 -0.02785 0.00000 -0.02721 1.91680 A44 1.85194 0.00676 0.01818 0.00000 0.01626 1.86820 A45 2.61433 -0.03069 -0.06602 0.00000 -0.06766 2.54667 A46 1.62363 0.02483 0.07268 0.00000 0.07354 1.69717 A47 1.75128 0.01688 0.03119 0.00000 0.03281 1.78409 A48 1.83324 0.00142 0.00229 0.00000 0.00010 1.83334 A49 1.64039 -0.01296 -0.04372 0.00000 -0.04139 1.59900 A50 1.90510 -0.01716 -0.02864 0.00000 -0.02925 1.87584 D1 -1.28072 0.01324 0.02747 0.00000 0.02888 -1.25185 D2 3.13573 -0.00332 -0.01011 0.00000 -0.00852 3.12721 D3 1.04423 -0.00893 -0.01622 0.00000 -0.01456 1.02966 D4 2.05997 0.01168 0.02167 0.00000 0.02200 2.08197 D5 0.19324 -0.00487 -0.01591 0.00000 -0.01540 0.17784 D6 -1.89826 -0.01049 -0.02203 0.00000 -0.02144 -1.91971 D7 0.05141 0.00407 0.00651 0.00000 0.00650 0.05791 D8 -2.95053 0.00678 0.01329 0.00000 0.01218 -2.93835 D9 3.00795 0.00246 0.00542 0.00000 0.00673 3.01468 D10 0.00600 0.00518 0.01220 0.00000 0.01241 0.01842 D11 1.10796 -0.01489 -0.03020 0.00000 -0.03134 1.07662 D12 2.95395 -0.01371 -0.03298 0.00000 -0.02922 2.92473 D13 -1.94395 0.01013 0.04206 0.00000 0.04036 -1.90359 D14 3.12586 -0.00918 -0.02388 0.00000 -0.02517 3.10069 D15 -1.31133 -0.00800 -0.02667 0.00000 -0.02305 -1.33438 D16 0.07395 0.01584 0.04837 0.00000 0.04652 0.12048 D17 -1.18217 0.00563 0.02472 0.00000 0.02277 -1.15940 D18 0.66382 0.00681 0.02194 0.00000 0.02489 0.68871 D19 2.04911 0.03065 0.09697 0.00000 0.09447 2.14357 D20 -0.93024 0.01271 0.02949 0.00000 0.02893 -0.90132 D21 1.69036 -0.00123 -0.00973 0.00000 -0.00877 1.68159 D22 -2.79077 0.00239 0.00271 0.00000 0.00075 -2.79002 D23 1.31605 -0.00146 -0.01281 0.00000 -0.01332 1.30273 D24 -2.34654 -0.01541 -0.05203 0.00000 -0.05102 -2.39755 D25 -0.54447 -0.01179 -0.03959 0.00000 -0.04150 -0.58597 D26 -3.06991 0.01336 0.04084 0.00000 0.04092 -3.02899 D27 -0.44932 -0.00059 0.00162 0.00000 0.00323 -0.44609 D28 1.35275 0.00303 0.01407 0.00000 0.01275 1.36550 D29 0.03978 -0.00456 -0.01975 0.00000 -0.01690 0.02287 D30 1.25840 0.05292 0.16722 0.00000 0.17187 1.43027 D31 -3.09156 0.02053 0.05787 0.00000 0.06074 -3.03083 D32 -1.17143 -0.05542 -0.17582 0.00000 -0.17709 -1.34852 D33 0.04719 0.00206 0.01114 0.00000 0.01169 0.05887 D34 1.98041 -0.03033 -0.09820 0.00000 -0.09945 1.88096 D35 3.13912 -0.01925 -0.05668 0.00000 -0.05942 3.07970 D36 -1.92545 0.03823 0.13029 0.00000 0.12936 -1.79609 D37 0.00778 0.00584 0.02094 0.00000 0.01822 0.02600 D38 -1.06224 0.01883 0.04592 0.00000 0.04222 -1.02002 D39 -3.12820 0.01298 0.04293 0.00000 0.03976 -3.08843 D40 0.93884 0.00595 0.01349 0.00000 0.01117 0.95001 D41 -2.68888 0.00722 0.00895 0.00000 0.01221 -2.67667 D42 1.52835 0.00137 0.00597 0.00000 0.00975 1.53811 D43 -0.68779 -0.00566 -0.02348 0.00000 -0.01884 -0.70664 D44 2.06593 -0.01380 -0.05624 0.00000 -0.05707 2.00886 D45 -0.00002 -0.01965 -0.05922 0.00000 -0.05953 -0.05955 D46 -2.21617 -0.02668 -0.08867 0.00000 -0.08812 -2.30429 D47 0.94311 0.00662 0.02407 0.00000 0.02281 0.96592 D48 -2.35438 0.00666 0.02315 0.00000 0.02299 -2.33139 D49 -3.14042 0.00021 0.00305 0.00000 0.00186 -3.13856 D50 -0.15473 0.00025 0.00213 0.00000 0.00204 -0.15269 D51 -1.17897 0.01486 0.03212 0.00000 0.03046 -1.14850 D52 1.80672 0.01489 0.03120 0.00000 0.03064 1.83737 D53 2.54606 0.00405 0.02443 0.00000 0.02238 2.56844 D54 -0.76766 -0.01828 -0.03787 0.00000 -0.03856 -0.80622 D55 0.99038 -0.00803 -0.01058 0.00000 -0.00868 0.98170 D56 -1.80323 0.01135 0.03645 0.00000 0.03550 -1.76772 D57 1.16624 -0.01099 -0.02585 0.00000 -0.02543 1.14080 D58 2.92428 -0.00074 0.00144 0.00000 0.00445 2.92873 D59 0.20653 0.01239 0.03317 0.00000 0.03111 0.23764 D60 -3.10719 -0.00994 -0.02913 0.00000 -0.02983 -3.13702 D61 -1.34915 0.00031 -0.00183 0.00000 0.00005 -1.34909 D62 2.87974 -0.02207 -0.06407 0.00000 -0.06259 2.81716 D63 -0.08997 0.00007 -0.00223 0.00000 -0.00233 -0.09230 D64 -1.89595 -0.00262 -0.00157 0.00000 0.00147 -1.89448 D65 -0.16135 -0.00339 -0.00603 0.00000 -0.00499 -0.16635 D66 -3.04553 0.01769 0.04231 0.00000 0.04644 -2.99908 D67 1.54435 0.02614 0.07887 0.00000 0.08076 1.62511 D68 2.89984 -0.01861 -0.04228 0.00000 -0.04556 2.85428 D69 0.01567 0.00247 0.00606 0.00000 0.00588 0.02155 D70 -1.67764 0.01092 0.04262 0.00000 0.04020 -1.63745 D71 -1.66843 -0.03361 -0.10025 0.00000 -0.10130 -1.76973 D72 1.73058 -0.01253 -0.05191 0.00000 -0.04986 1.68072 D73 0.03727 -0.00408 -0.01535 0.00000 -0.01555 0.02173 D74 2.24552 -0.00449 -0.01228 0.00000 -0.01240 2.23313 D75 -1.98491 0.00351 0.01064 0.00000 0.01090 -1.97401 D76 0.13235 0.00015 0.00210 0.00000 0.00307 0.13542 D77 -0.11187 0.00029 -0.00030 0.00000 -0.00133 -0.11321 D78 -2.17270 -0.00186 -0.00304 0.00000 -0.00226 -2.17496 D79 1.95723 0.00580 0.01415 0.00000 0.01281 1.97004 D80 -2.58081 0.01249 0.03439 0.00000 0.03491 -2.54590 D81 0.05316 -0.00165 -0.00379 0.00000 -0.00263 0.05053 D82 1.90471 -0.00080 -0.00621 0.00000 -0.00816 1.89655 Item Value Threshold Converged? Maximum Force 0.109860 0.000450 NO RMS Force 0.023017 0.000300 NO Maximum Displacement 0.421557 0.001800 NO RMS Displacement 0.087013 0.001200 NO Predicted change in Energy=-1.492252D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765640 0.784442 0.609833 2 6 0 0.638956 1.247808 0.919926 3 6 0 1.464195 1.433034 -0.517434 4 6 0 0.547124 2.534509 -1.109706 5 6 0 -0.726271 3.066664 -0.181677 6 6 0 -1.531722 1.747070 0.061482 7 1 0 -1.195104 -0.150235 0.949039 8 1 0 1.235463 0.417036 1.388847 9 1 0 2.145236 1.938991 0.229738 10 1 0 0.970756 3.448118 -0.596322 11 1 0 -1.408635 3.815625 -0.628486 12 1 0 -2.599569 1.615135 -0.037635 13 6 0 -0.351817 3.586055 1.293697 14 8 0 -0.620790 4.536296 2.475414 15 6 0 -0.042310 4.087250 3.685706 16 6 0 0.657593 2.454508 1.904078 17 1 0 0.548816 4.934647 4.079545 18 1 0 -0.873449 3.827534 4.370018 19 8 0 0.812779 2.940809 3.497385 20 1 0 0.845499 2.739243 -2.128713 21 1 0 2.214284 1.116132 -1.210812 22 1 0 0.354525 4.310204 0.828339 23 1 0 1.669096 2.814347 1.663151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511210 0.000000 3 C 2.581389 1.667733 0.000000 4 C 2.782607 2.404878 1.550823 0.000000 5 C 2.415901 2.526976 2.753111 1.663118 0.000000 6 C 1.346931 2.387054 3.067455 2.512636 1.564994 7 H 1.083107 2.306328 3.424786 3.805475 3.441913 8 H 2.178592 1.125118 2.172206 3.346680 3.651777 9 H 3.154466 1.795264 1.130520 2.168575 3.112308 10 H 3.400743 2.692668 2.076118 1.130358 1.788110 11 H 3.336907 3.630963 3.733929 2.387012 1.107340 12 H 2.114843 3.397042 4.096041 3.449096 2.374222 13 C 2.913410 2.566853 3.348671 2.773119 1.608325 14 O 4.192587 3.849760 4.789002 4.268989 3.038269 15 C 4.570858 4.021951 5.194305 5.074881 4.057838 16 C 2.547506 1.557249 2.749134 3.016869 2.576856 17 H 5.566948 4.856346 5.850764 5.717430 4.824233 18 H 4.838494 4.565685 5.923293 5.806662 4.617197 19 O 3.934372 3.088650 4.337799 4.632596 3.989989 20 H 3.730503 3.400182 2.164529 1.081350 2.523611 21 H 3.507808 2.653120 1.069502 2.191219 3.675672 22 H 3.705876 3.076940 3.364607 2.635566 1.932523 23 H 3.340349 2.016833 2.589393 3.004308 3.033947 6 7 8 9 10 6 C 0.000000 7 H 2.121517 0.000000 8 H 3.344876 2.534341 0.000000 9 H 3.685806 4.005014 2.118388 0.000000 10 H 3.096557 4.475180 3.632963 2.083085 0.000000 11 H 2.184062 4.273432 4.755133 4.109539 2.407820 12 H 1.080523 2.462230 4.263539 4.763355 4.052058 13 C 2.508464 3.845749 3.545588 3.174918 2.310930 14 O 3.799559 4.962180 4.647000 4.409077 3.626667 15 C 4.563966 5.174414 4.514281 4.619967 4.446409 16 C 2.947664 3.336056 2.179607 2.298316 2.708751 17 H 5.534810 6.220719 5.302844 5.132596 4.924585 18 H 4.829610 5.256349 4.996637 5.460858 5.311269 19 O 4.327484 4.481095 3.315723 3.668324 4.128045 20 H 3.381204 4.688892 4.232959 2.809272 1.693049 21 H 4.006167 4.229962 2.864446 1.660436 2.713323 22 H 3.273477 4.723498 4.030754 3.031110 1.775554 23 H 3.734924 4.183580 2.451607 1.745746 2.448379 11 12 13 14 15 11 H 0.000000 12 H 2.570911 0.000000 13 C 2.205528 3.272515 0.000000 14 O 3.282417 4.331762 1.540052 0.000000 15 C 4.533528 5.149193 2.463473 1.414598 0.000000 16 C 3.540596 3.883800 1.634587 2.508890 2.515931 17 H 5.220095 6.154889 3.223475 2.024821 1.105722 18 H 5.027088 5.225094 3.129563 2.038555 1.107486 19 O 4.766843 5.088997 2.574659 2.375947 1.442557 20 H 2.913829 4.183864 3.723378 5.155326 6.034302 21 H 4.555427 4.979813 4.354074 5.772645 6.155945 22 H 2.340017 4.091452 1.113494 1.927489 2.893395 23 H 3.965676 4.748924 2.194566 2.977996 2.939375 16 17 18 19 20 16 C 0.000000 17 H 3.300846 0.000000 18 H 3.210942 1.825626 0.000000 19 O 1.673080 2.093796 2.095503 0.000000 20 H 4.047195 6.591684 6.809747 5.629803 0.000000 21 H 3.730560 6.733701 6.930473 5.240304 2.313138 22 H 2.166258 3.316327 3.779468 3.034642 3.384247 23 H 1.100304 3.404360 3.849443 2.028223 3.881003 21 22 23 21 H 0.000000 22 H 4.221249 0.000000 23 H 3.382429 2.159305 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 -1.413205 -0.184899 1.551200 2 6 0 -0.961076 -1.103978 0.440061 3 6 0 -2.125990 -1.103816 -0.753383 4 6 0 -2.029728 0.405330 -1.097277 5 6 0 -0.913423 1.320384 -0.271140 6 6 0 -1.356695 1.118463 1.216121 7 1 0 -1.589585 -0.494942 2.573884 8 1 0 -1.011127 -2.178468 0.769996 9 1 0 -1.250911 -1.612240 -1.257183 10 1 0 -1.134565 0.398858 -1.787459 11 1 0 -0.883493 2.406907 -0.482737 12 1 0 -1.469757 1.888079 1.966079 13 6 0 0.603059 0.786392 -0.314070 14 8 0 2.114793 1.080044 -0.327880 15 6 0 2.896809 -0.041179 0.035986 16 6 0 0.503315 -0.815445 -0.004161 17 1 0 3.649252 -0.166858 -0.764424 18 1 0 3.379201 0.195659 1.004351 19 8 0 2.111796 -1.244869 0.161914 20 1 0 -2.806973 0.661905 -1.803943 21 1 0 -2.910854 -1.591460 -1.291924 22 1 0 0.552466 0.818186 -1.425960 23 1 0 0.445230 -1.294543 -0.992978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0281028 0.8819072 0.8122351 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 372.8281573921 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.007514 -0.013701 0.000355 Ang= -1.79 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) = 0.211715211100 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0057 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 -0.006293531 0.020209027 0.008229613 2 6 -0.012357229 -0.105796525 0.017805919 3 6 -0.043838650 0.079993802 0.068424745 4 6 0.022329979 0.057625241 0.060400194 5 6 -0.092368659 -0.071369852 -0.003326650 6 6 0.018209355 0.011570882 0.008394829 7 1 0.010821642 -0.003143307 -0.002311864 8 1 -0.006070093 -0.001386484 0.003901481 9 1 0.034218448 0.016386876 -0.020918043 10 1 0.035015756 0.016110643 -0.018265259 11 1 0.011300014 -0.001110560 -0.008034036 12 1 0.002531107 0.009615392 -0.010023908 13 6 0.098262832 -0.003079001 0.018867698 14 8 -0.026871566 -0.031337246 -0.056589671 15 6 -0.001774252 -0.023332901 0.004467722 16 6 -0.003731847 0.084886591 -0.005326565 17 1 0.003980660 -0.003345529 -0.003433437 18 1 0.002216621 -0.004623823 -0.000735145 19 8 -0.025426778 -0.032263642 -0.069518438 20 1 -0.033346320 -0.005788510 -0.008584613 21 1 -0.016165150 -0.039292757 0.002389455 22 1 0.014542487 0.019172901 0.004231147 23 1 0.014815175 0.010298782 0.009954826 ------------------------------------------------------------------- Cartesian Forces: Max 0.105796525 RMS 0.034990166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089296333 RMS 0.016065755 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.718 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.20146. Iteration 1 RMS(Cart)= 0.09937043 RMS(Int)= 0.01170000 Iteration 2 RMS(Cart)= 0.01255328 RMS(Int)= 0.00375676 Iteration 3 RMS(Cart)= 0.00019028 RMS(Int)= 0.00375317 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00375317 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00375317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85577 -0.01360 -0.05602 0.00000 -0.05604 2.79973 R2 2.54533 0.00244 -0.07281 0.00000 -0.07356 2.47177 R3 2.04678 -0.00230 -0.02498 0.00000 -0.02498 2.02180 R4 3.15156 -0.03258 0.15364 0.00000 0.15293 3.30449 R5 2.12616 -0.00057 0.03854 0.00000 0.03854 2.16471 R6 2.94277 -0.02346 0.03861 0.00000 0.03682 2.97960 R7 2.93063 0.00283 0.07824 0.00000 0.08090 3.01153 R8 2.13637 0.01412 0.09160 0.00000 0.09160 2.22798 R9 2.02107 -0.00124 -0.00075 0.00000 -0.00075 2.02031 R10 3.14284 -0.03519 0.15605 0.00000 0.15815 3.30099 R11 2.13607 0.01785 0.09136 0.00000 0.09136 2.22743 R12 2.04346 -0.00221 0.01718 0.00000 0.01718 2.06064 R13 2.95741 -0.02354 -0.08487 0.00000 -0.08543 2.87198 R14 2.09257 -0.00447 0.01147 0.00000 0.01147 2.10404 R15 3.03929 -0.02216 0.09599 0.00000 0.09660 3.13589 R16 2.04189 -0.00276 -0.02888 0.00000 -0.02888 2.01301 R17 2.91028 -0.06270 -0.24190 0.00000 -0.24078 2.66950 R18 3.08892 -0.04489 -0.13355 0.00000 -0.13137 2.95755 R19 2.10420 0.01993 0.06583 0.00000 0.06583 2.17003 R20 2.67320 0.01318 -0.01433 0.00000 -0.01781 2.65539 R21 2.08951 -0.00166 -0.02202 0.00000 -0.02202 2.06749 R22 2.09285 -0.00103 -0.01935 0.00000 -0.01935 2.07350 R23 2.72604 -0.01389 -0.12536 0.00000 -0.12881 2.59723 R24 3.16166 -0.08930 -0.28707 0.00000 -0.28600 2.87567 R25 2.07927 0.01481 0.04587 0.00000 0.04587 2.12514 A1 1.97473 -0.00208 0.02515 0.00000 0.02660 2.00133 A2 2.17593 -0.00860 -0.04159 0.00000 -0.04241 2.13353 A3 2.11615 0.01107 0.01736 0.00000 0.01707 2.13322 A4 1.89349 0.00762 -0.00068 0.00000 -0.00557 1.88792 A5 1.93038 -0.00333 -0.01056 0.00000 -0.01059 1.91979 A6 1.95886 0.00211 -0.03568 0.00000 -0.03344 1.92543 A7 1.75063 0.01462 0.04295 0.00000 0.04444 1.79508 A8 2.04058 -0.02958 -0.01595 0.00000 -0.01663 2.02395 A9 1.87804 0.01029 0.03054 0.00000 0.02859 1.90663 A10 1.68648 0.01716 0.04876 0.00000 0.04913 1.73561 A11 1.34712 0.02401 0.17098 0.00000 0.17574 1.52286 A12 2.63191 -0.03532 -0.06705 0.00000 -0.06864 2.56327 A13 1.86583 0.00037 0.01366 0.00000 -0.00167 1.86417 A14 1.95799 0.01622 0.01237 0.00000 0.00855 1.96654 A15 1.70984 -0.01913 -0.13172 0.00000 -0.12226 1.58758 A16 2.05661 -0.01161 -0.09245 0.00000 -0.09042 1.96619 A17 1.75075 -0.00649 -0.11138 0.00000 -0.08988 1.66087 A18 1.90837 0.02743 0.08582 0.00000 0.07987 1.98824 A19 1.34375 0.03035 0.25414 0.00000 0.25448 1.59823 A20 2.31383 -0.01777 0.00144 0.00000 -0.00408 2.30975 A21 1.74320 -0.01344 -0.10713 0.00000 -0.10490 1.63830 A22 1.78336 0.01538 0.04214 0.00000 0.04080 1.82416 A23 2.05227 -0.00432 -0.03941 0.00000 -0.03899 2.01328 A24 2.02300 -0.02360 -0.00693 0.00000 -0.00472 2.01828 A25 1.89215 -0.00289 -0.00572 0.00000 -0.00403 1.88811 A26 1.82306 -0.00201 -0.05069 0.00000 -0.04832 1.77474 A27 1.87045 0.01801 0.05367 0.00000 0.05115 1.92160 A28 1.95320 0.00721 0.04287 0.00000 0.04337 1.99656 A29 2.10850 0.00797 0.01113 0.00000 0.01120 2.11971 A30 2.21097 -0.01502 -0.05431 0.00000 -0.05461 2.15636 A31 2.61096 -0.03008 -0.06800 0.00000 -0.07196 2.53900 A32 1.83669 0.01452 0.03516 0.00000 0.03357 1.87026 A33 1.54513 0.01100 0.10005 0.00000 0.10150 1.64662 A34 1.82188 0.01272 0.02454 0.00000 0.02625 1.84813 A35 1.60100 -0.00333 -0.07184 0.00000 -0.06684 1.53416 A36 1.78701 0.00267 0.01124 0.00000 0.00599 1.79300 A37 1.97058 -0.02523 -0.07111 0.00000 -0.07070 1.89987 A38 1.85468 -0.00022 -0.00314 0.00000 -0.00219 1.85249 A39 1.87151 0.00190 0.00910 0.00000 0.01139 1.88290 A40 1.96382 0.00519 0.04183 0.00000 0.03719 2.00101 A41 1.93997 0.00436 0.02163 0.00000 0.02068 1.96065 A42 1.91629 -0.00539 -0.03333 0.00000 -0.03305 1.88325 A43 1.91680 -0.00531 -0.03269 0.00000 -0.03130 1.88550 A44 1.86820 0.00604 0.01954 0.00000 0.01614 1.88434 A45 2.54667 -0.03004 -0.08130 0.00000 -0.08420 2.46246 A46 1.69717 0.01402 0.08836 0.00000 0.08967 1.78684 A47 1.78409 0.01693 0.03942 0.00000 0.04235 1.82643 A48 1.83334 -0.00005 0.00012 0.00000 -0.00345 1.82989 A49 1.59900 -0.00167 -0.04973 0.00000 -0.04528 1.55372 A50 1.87584 -0.00971 -0.03514 0.00000 -0.03582 1.84002 D1 -1.25185 0.01898 0.03470 0.00000 0.03655 -1.21530 D2 3.12721 -0.00047 -0.01024 0.00000 -0.00753 3.11968 D3 1.02966 -0.01269 -0.01750 0.00000 -0.01446 1.01520 D4 2.08197 0.01540 0.02643 0.00000 0.02650 2.10847 D5 0.17784 -0.00405 -0.01850 0.00000 -0.01758 0.16026 D6 -1.91971 -0.01627 -0.02576 0.00000 -0.02451 -1.94422 D7 0.05791 0.00136 0.00781 0.00000 0.00747 0.06538 D8 -2.93835 0.00165 0.01463 0.00000 0.01249 -2.92587 D9 3.01468 0.00244 0.00809 0.00000 0.01016 3.02484 D10 0.01842 0.00273 0.01491 0.00000 0.01517 0.03359 D11 1.07662 -0.00998 -0.03765 0.00000 -0.03980 1.03682 D12 2.92473 -0.01175 -0.03511 0.00000 -0.02758 2.89715 D13 -1.90359 0.00748 0.04849 0.00000 0.04558 -1.85802 D14 3.10069 -0.00418 -0.03024 0.00000 -0.03301 3.06768 D15 -1.33438 -0.00595 -0.02770 0.00000 -0.02078 -1.35517 D16 0.12048 0.01328 0.05590 0.00000 0.05237 0.17285 D17 -1.15940 0.00452 0.02736 0.00000 0.02340 -1.13600 D18 0.68871 0.00275 0.02990 0.00000 0.03562 0.72434 D19 2.14357 0.02198 0.11350 0.00000 0.10878 2.25235 D20 -0.90132 0.00956 0.03475 0.00000 0.03396 -0.86735 D21 1.68159 -0.00076 -0.01053 0.00000 -0.00815 1.67343 D22 -2.79002 0.00309 0.00090 0.00000 -0.00240 -2.79242 D23 1.30273 -0.00365 -0.01601 0.00000 -0.01673 1.28600 D24 -2.39755 -0.01397 -0.06129 0.00000 -0.05884 -2.45640 D25 -0.58597 -0.01012 -0.04986 0.00000 -0.05309 -0.63906 D26 -3.02899 0.00540 0.04917 0.00000 0.04929 -2.97970 D27 -0.44609 -0.00492 0.00388 0.00000 0.00717 -0.43891 D28 1.36550 -0.00107 0.01532 0.00000 0.01293 1.37842 D29 0.02287 -0.00165 -0.02031 0.00000 -0.01578 0.00709 D30 1.43027 0.02839 0.20650 0.00000 0.21521 1.64548 D31 -3.03083 0.01864 0.07297 0.00000 0.07832 -2.95251 D32 -1.34852 -0.03172 -0.21277 0.00000 -0.21468 -1.56320 D33 0.05887 -0.00168 0.01404 0.00000 0.01631 0.07518 D34 1.88096 -0.01143 -0.11949 0.00000 -0.12058 1.76038 D35 3.07970 -0.01670 -0.07139 0.00000 -0.07623 3.00347 D36 -1.79609 0.01334 0.15542 0.00000 0.15476 -1.64133 D37 0.02600 0.00359 0.02189 0.00000 0.01787 0.04387 D38 -1.02002 0.01187 0.05073 0.00000 0.04437 -0.97565 D39 -3.08843 0.00681 0.04778 0.00000 0.04208 -3.04635 D40 0.95001 0.00861 0.01342 0.00000 0.00948 0.95949 D41 -2.67667 0.00166 0.01467 0.00000 0.02105 -2.65562 D42 1.53811 -0.00340 0.01172 0.00000 0.01875 1.55686 D43 -0.70664 -0.00160 -0.02264 0.00000 -0.01385 -0.72049 D44 2.00886 -0.01126 -0.06857 0.00000 -0.06865 1.94021 D45 -0.05955 -0.01632 -0.07152 0.00000 -0.07095 -0.13049 D46 -2.30429 -0.01451 -0.10588 0.00000 -0.10355 -2.40784 D47 0.96592 -0.00458 0.02740 0.00000 0.02534 0.99127 D48 -2.33139 -0.00239 0.02762 0.00000 0.02714 -2.30425 D49 -3.13856 -0.00249 0.00223 0.00000 0.00050 -3.13806 D50 -0.15269 -0.00031 0.00245 0.00000 0.00230 -0.15039 D51 -1.14850 0.01581 0.03660 0.00000 0.03382 -1.11469 D52 1.83737 0.01799 0.03682 0.00000 0.03561 1.87298 D53 2.56844 0.00432 0.02689 0.00000 0.02332 2.59176 D54 -0.80622 -0.01408 -0.04633 0.00000 -0.04686 -0.85308 D55 0.98170 -0.00781 -0.01043 0.00000 -0.00638 0.97532 D56 -1.76772 0.01056 0.04266 0.00000 0.04033 -1.72739 D57 1.14080 -0.00784 -0.03056 0.00000 -0.02985 1.11096 D58 2.92873 -0.00157 0.00534 0.00000 0.01063 2.93936 D59 0.23764 0.01407 0.03738 0.00000 0.03367 0.27131 D60 -3.13702 -0.00433 -0.03584 0.00000 -0.03651 3.10966 D61 -1.34909 0.00194 0.00006 0.00000 0.00397 -1.34513 D62 2.81716 -0.01841 -0.07520 0.00000 -0.07232 2.74484 D63 -0.09230 -0.00025 -0.00280 0.00000 -0.00326 -0.09556 D64 -1.89448 -0.00328 0.00177 0.00000 0.00748 -1.88699 D65 -0.16635 -0.00299 -0.00600 0.00000 -0.00397 -0.17032 D66 -2.99908 0.01761 0.05580 0.00000 0.06296 -2.93612 D67 1.62511 0.01450 0.09703 0.00000 0.10012 1.72523 D68 2.85428 -0.01904 -0.05474 0.00000 -0.05990 2.79438 D69 0.02155 0.00156 0.00706 0.00000 0.00703 0.02858 D70 -1.63745 -0.00155 0.04829 0.00000 0.04419 -1.59326 D71 -1.76973 -0.01874 -0.12171 0.00000 -0.12300 -1.89273 D72 1.68072 0.00186 -0.05991 0.00000 -0.05607 1.62465 D73 0.02173 -0.00124 -0.01868 0.00000 -0.01891 0.00282 D74 2.23313 -0.00376 -0.01490 0.00000 -0.01514 2.21798 D75 -1.97401 0.00216 0.01309 0.00000 0.01374 -1.96027 D76 0.13542 0.00000 0.00369 0.00000 0.00554 0.14096 D77 -0.11321 -0.00033 -0.00160 0.00000 -0.00337 -0.11658 D78 -2.17496 0.00025 -0.00272 0.00000 -0.00130 -2.17626 D79 1.97004 0.00182 0.01539 0.00000 0.01317 1.98321 D80 -2.54590 0.01089 0.04194 0.00000 0.04285 -2.50305 D81 0.05053 -0.00023 -0.00316 0.00000 -0.00132 0.04921 D82 1.89655 0.00086 -0.00980 0.00000 -0.01313 1.88342 Item Value Threshold Converged? Maximum Force 0.089296 0.000450 NO RMS Force 0.016066 0.000300 NO Maximum Displacement 0.483424 0.001800 NO RMS Displacement 0.106669 0.001200 NO Predicted change in Energy=-5.400887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776919 0.857901 0.707952 2 6 0 0.617803 1.263035 1.000564 3 6 0 1.464629 1.439467 -0.519165 4 6 0 0.558830 2.563497 -1.194257 5 6 0 -0.760743 3.070384 -0.168033 6 6 0 -1.509873 1.787114 0.150983 7 1 0 -1.196567 -0.053301 1.079796 8 1 0 1.178213 0.401208 1.505929 9 1 0 2.310513 1.998881 0.082136 10 1 0 1.226573 3.466634 -0.836759 11 1 0 -1.477698 3.785144 -0.631472 12 1 0 -2.567404 1.687335 0.070945 13 6 0 -0.331765 3.594593 1.346870 14 8 0 -0.650795 4.468975 2.409516 15 6 0 -0.088182 3.966899 3.595223 16 6 0 0.634583 2.521526 1.950305 17 1 0 0.496598 4.785689 4.024879 18 1 0 -0.909661 3.652244 4.251056 19 8 0 0.752281 2.893448 3.421191 20 1 0 0.772435 2.727815 -2.250872 21 1 0 2.187822 1.032943 -1.193487 22 1 0 0.391968 4.397539 0.959372 23 1 0 1.666376 2.936253 1.782741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481555 0.000000 3 C 2.620796 1.748663 0.000000 4 C 2.883000 2.551847 1.593633 0.000000 5 C 2.379642 2.555880 2.781271 1.746809 0.000000 6 C 1.308004 2.350203 3.068814 2.586885 1.519786 7 H 1.069888 2.242979 3.444851 3.885919 3.391818 8 H 2.160527 1.145513 2.293692 3.514277 3.699487 9 H 3.350480 2.061613 1.178994 2.239724 3.262409 10 H 3.633951 2.932952 2.065658 1.178703 2.133924 11 H 3.294526 3.662745 3.764586 2.440614 1.113410 12 H 2.073542 3.345111 4.082519 3.484500 2.287786 13 C 2.845323 2.541214 3.369523 2.883339 1.659442 14 O 3.993881 3.724585 4.714882 4.252202 2.934605 15 C 4.298437 3.813338 5.072211 5.032622 3.926598 16 C 2.510663 1.576734 2.821013 3.145755 2.595292 17 H 5.296354 4.644379 5.725611 5.672864 4.701456 18 H 4.514372 4.313602 5.769631 5.743977 4.459718 19 O 3.720694 2.921603 4.260036 4.631269 3.899112 20 H 3.827757 3.569500 2.266668 1.090441 2.608871 21 H 3.526443 2.707723 1.069102 2.235221 3.727836 22 H 3.736114 3.142899 3.476617 2.833667 2.088330 23 H 3.382959 2.123903 2.753152 3.198144 3.116796 6 7 8 9 10 6 C 0.000000 7 H 2.085181 0.000000 8 H 3.313974 2.455147 0.000000 9 H 3.826870 4.184063 2.421126 0.000000 10 H 3.359250 4.683453 3.858415 2.042937 0.000000 11 H 2.146018 4.212022 4.803475 4.248589 2.730691 12 H 1.065239 2.434499 4.212238 4.887869 4.287668 13 C 2.466792 3.758502 3.535964 3.335787 2.685708 14 O 3.609898 4.745208 4.550656 4.504154 3.881688 15 C 4.316880 4.870102 4.322390 4.687068 4.649872 16 C 2.894066 3.277290 2.233552 2.563582 3.001901 17 H 5.293812 5.912372 5.102291 5.157693 5.090019 18 H 4.544179 4.885721 4.739638 5.521143 5.521214 19 O 4.127417 4.238333 3.171893 3.791784 4.322457 20 H 3.444235 4.764969 4.437490 2.887898 1.658858 21 H 4.006161 4.219222 2.950466 1.604776 2.640854 22 H 3.329386 4.727359 4.109449 3.194356 2.188432 23 H 3.751228 4.198572 2.596418 2.045883 2.708600 11 12 13 14 15 11 H 0.000000 12 H 2.466101 0.000000 13 C 2.294190 3.203701 0.000000 14 O 3.224748 4.108507 1.412637 0.000000 15 C 4.452947 4.874780 2.291950 1.405173 0.000000 16 C 3.567077 3.805338 1.565068 2.378157 2.305915 17 H 5.155631 5.884004 3.045756 2.006543 1.094070 18 H 4.917256 4.907373 2.961686 2.031090 1.097247 19 O 4.710839 4.868178 2.443270 2.339741 1.374395 20 H 2.967070 4.198567 3.861905 5.174596 6.037617 21 H 4.618064 4.963788 4.400430 5.731116 6.059706 22 H 2.530111 4.110036 1.148332 1.787562 2.713615 23 H 4.053917 4.734441 2.148479 2.848045 2.725031 16 17 18 19 20 16 C 0.000000 17 H 3.073976 0.000000 18 H 2.992769 1.820279 0.000000 19 O 1.521737 2.002595 2.006613 0.000000 20 H 4.208498 6.610294 6.779313 5.674517 0.000000 21 H 3.809444 6.646404 6.789565 5.178563 2.448260 22 H 2.135471 3.091754 3.617304 2.907347 3.638461 23 H 1.124576 3.133045 3.638843 1.876677 4.136740 21 22 23 21 H 0.000000 22 H 4.379543 0.000000 23 H 3.571055 2.106516 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 -1.226999 -0.212334 1.583608 2 6 0 -0.864058 -1.126821 0.475912 3 6 0 -2.153903 -1.092568 -0.704319 4 6 0 -2.132564 0.458390 -1.070025 5 6 0 -0.907036 1.340051 -0.191334 6 6 0 -1.209409 1.057656 1.271052 7 1 0 -1.322551 -0.549837 2.594361 8 1 0 -0.882436 -2.212115 0.841970 9 1 0 -1.411654 -1.628302 -1.447341 10 1 0 -1.422649 0.337538 -2.003168 11 1 0 -0.914091 2.443364 -0.340778 12 1 0 -1.259750 1.814785 2.018685 13 6 0 0.639362 0.755157 -0.333817 14 8 0 2.011993 1.088099 -0.357753 15 6 0 2.761213 -0.049102 -0.011406 16 6 0 0.576748 -0.785561 -0.066039 17 1 0 3.497944 -0.182486 -0.809169 18 1 0 3.230474 0.140265 0.962189 19 8 0 2.030378 -1.208912 0.086983 20 1 0 -2.984806 0.783469 -1.667578 21 1 0 -2.985870 -1.606477 -1.136418 22 1 0 0.648736 0.812516 -1.480677 23 1 0 0.567555 -1.255428 -1.087710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0236023 0.9207452 0.8515761 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 375.3383024603 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.010669 -0.019161 -0.000642 Ang= -2.51 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) = 0.154108123915 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0042 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 0.016969521 -0.021771012 0.023229724 2 6 0.034022868 -0.069826061 0.002479092 3 6 -0.035528011 0.095941908 0.078311869 4 6 0.035883288 0.054690215 0.093335092 5 6 -0.028109431 -0.036583648 -0.005167217 6 6 -0.014375791 0.037936058 -0.018371325 7 1 0.004466299 -0.011934346 0.000828221 8 1 -0.006034782 0.013252302 -0.005892809 9 1 -0.009007306 -0.002681487 -0.018733343 10 1 -0.011521699 -0.006715871 -0.013454886 11 1 0.018060531 0.000031070 -0.002344396 12 1 -0.009890851 0.005682086 -0.010912774 13 6 0.089213229 0.000611054 -0.068394399 14 8 -0.052758070 0.003557493 -0.010152460 15 6 -0.027521261 0.018041721 0.046726300 16 6 0.032435383 0.033168167 -0.037794586 17 1 0.004663446 0.007340713 0.002679177 18 1 -0.007161870 -0.001080596 0.005138121 19 8 0.003158227 -0.065144288 -0.041479109 20 1 -0.034220767 -0.012615954 0.002226712 21 1 -0.020678708 -0.038208683 0.002964642 22 1 0.008079718 -0.000566600 -0.016983276 23 1 0.009856036 -0.003124243 -0.008238371 ------------------------------------------------------------------- Cartesian Forces: Max 0.095941908 RMS 0.032999264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078352387 RMS 0.016488424 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00615 0.00705 0.00737 0.00948 Eigenvalues --- 0.01013 0.01152 0.01276 0.01756 0.01895 Eigenvalues --- 0.03121 0.03558 0.04234 0.04485 0.04805 Eigenvalues --- 0.05415 0.05739 0.06038 0.06152 0.06271 Eigenvalues --- 0.06399 0.06625 0.07552 0.08611 0.08737 Eigenvalues --- 0.09495 0.10415 0.11012 0.12061 0.12427 Eigenvalues --- 0.13283 0.13836 0.14399 0.15003 0.15500 Eigenvalues --- 0.15767 0.17277 0.17737 0.20191 0.20900 Eigenvalues --- 0.22185 0.23592 0.24496 0.25715 0.26393 Eigenvalues --- 0.26681 0.28419 0.30278 0.31432 0.31536 Eigenvalues --- 0.32842 0.33698 0.33717 0.33726 0.34010 Eigenvalues --- 0.35885 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37677 0.40460 0.45108 RFO step: Lambda=-1.24952172D-01 EMin= 3.46950087D-03 Quartic linear search produced a step of -0.07936. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.07637308 RMS(Int)= 0.00358791 Iteration 2 RMS(Cart)= 0.00502981 RMS(Int)= 0.00186718 Iteration 3 RMS(Cart)= 0.00002137 RMS(Int)= 0.00186713 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00186713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79973 0.00206 0.00445 0.00300 0.00751 2.80724 R2 2.47177 0.05127 0.00584 0.07149 0.07704 2.54880 R3 2.02180 0.00870 0.00198 0.01429 0.01628 2.03807 R4 3.30449 -0.07835 -0.01214 -0.17205 -0.18273 3.12177 R5 2.16471 -0.01552 -0.00306 -0.02757 -0.03063 2.13408 R6 2.97960 -0.03922 -0.00292 -0.08096 -0.08256 2.89703 R7 3.01153 -0.01847 -0.00642 -0.03850 -0.04433 2.96720 R8 2.22798 -0.01729 -0.00727 -0.02448 -0.03175 2.19623 R9 2.02031 -0.00133 0.00006 -0.00255 -0.00249 2.01782 R10 3.30099 -0.07771 -0.01255 -0.18660 -0.20016 3.10083 R11 2.22743 -0.01575 -0.00725 -0.02039 -0.02764 2.19979 R12 2.06064 -0.01076 -0.00136 -0.01824 -0.01961 2.04103 R13 2.87198 -0.00601 0.00678 -0.02889 -0.02244 2.84953 R14 2.10404 -0.01063 -0.00091 -0.02017 -0.02108 2.08296 R15 3.13589 -0.04816 -0.00767 -0.10947 -0.11864 3.01725 R16 2.01301 0.01011 0.00229 0.01656 0.01885 2.03186 R17 2.66950 0.02196 0.01911 0.01223 0.03195 2.70144 R18 2.95755 -0.00745 0.01043 -0.03887 -0.02736 2.93019 R19 2.17003 0.01043 -0.00522 0.02152 0.01630 2.18633 R20 2.65539 0.03627 0.00141 0.05332 0.05367 2.70907 R21 2.06749 0.00904 0.00175 0.01567 0.01742 2.08491 R22 2.07350 0.00874 0.00154 0.01536 0.01690 2.09040 R23 2.59723 0.05454 0.01022 0.09451 0.10347 2.70070 R24 2.87567 -0.02934 0.02270 -0.15867 -0.13577 2.73990 R25 2.12514 0.00912 -0.00364 0.01823 0.01459 2.13973 A1 2.00133 -0.00991 -0.00211 -0.00171 -0.00547 1.99586 A2 2.13353 -0.00192 0.00337 -0.02264 -0.01862 2.11491 A3 2.13322 0.01243 -0.00135 0.02902 0.02836 2.16158 A4 1.88792 0.00553 0.00044 0.00933 0.00771 1.89563 A5 1.91979 -0.00529 0.00084 -0.00469 -0.00500 1.91479 A6 1.92543 0.01149 0.00265 0.01919 0.01958 1.94500 A7 1.79508 0.01666 -0.00353 0.06407 0.06168 1.85676 A8 2.02395 -0.03863 0.00132 -0.13059 -0.12796 1.89599 A9 1.90663 0.01085 -0.00227 0.04778 0.04601 1.95263 A10 1.73561 0.01803 -0.00390 0.06394 0.06182 1.79743 A11 1.52286 0.00782 -0.01395 0.06555 0.05430 1.57716 A12 2.56327 -0.03624 0.00545 -0.12933 -0.12381 2.43946 A13 1.86417 -0.00526 0.00013 -0.01886 -0.02009 1.84407 A14 1.96654 0.01589 -0.00068 0.04905 0.04327 2.00980 A15 1.58758 -0.00178 0.00970 -0.01033 0.00535 1.59293 A16 1.96619 0.00717 0.00718 0.00651 0.01321 1.97940 A17 1.66087 0.00674 0.00713 0.03455 0.03903 1.69990 A18 1.98824 0.01527 -0.00634 0.05691 0.04723 2.03547 A19 1.59823 0.00562 -0.02019 0.06038 0.04230 1.64053 A20 2.30975 -0.02523 0.00032 -0.08424 -0.08496 2.22478 A21 1.63830 0.00106 0.00832 0.00328 0.01226 1.65056 A22 1.82416 0.00837 -0.00324 0.03161 0.02807 1.85223 A23 2.01328 0.00530 0.00309 0.00227 0.00541 2.01870 A24 2.01828 -0.03307 0.00037 -0.11045 -0.10845 1.90983 A25 1.88811 -0.00507 0.00032 -0.00303 -0.00367 1.88444 A26 1.77474 0.01183 0.00383 0.03371 0.03804 1.81278 A27 1.92160 0.01465 -0.00406 0.05520 0.04856 1.97016 A28 1.99656 -0.00190 -0.00344 0.01285 0.00741 2.00397 A29 2.11971 0.01086 -0.00089 0.02898 0.02917 2.14888 A30 2.15636 -0.00866 0.00433 -0.03971 -0.03452 2.12184 A31 2.53900 -0.02523 0.00571 -0.08462 -0.08108 2.45792 A32 1.87026 0.01045 -0.00266 0.03524 0.03026 1.90052 A33 1.64662 -0.00306 -0.00805 0.01171 0.00686 1.65348 A34 1.84813 0.01124 -0.00208 0.02547 0.02237 1.87051 A35 1.53416 0.01254 0.00530 0.05450 0.06193 1.59610 A36 1.79300 0.00050 -0.00048 0.01107 0.00935 1.80235 A37 1.89987 -0.01181 0.00561 -0.03992 -0.03207 1.86780 A38 1.85249 0.00321 0.00017 0.00471 0.00461 1.85709 A39 1.88290 0.00397 -0.00090 0.01015 0.00964 1.89254 A40 2.00101 -0.01825 -0.00295 -0.03969 -0.04309 1.95791 A41 1.96065 -0.00028 -0.00164 0.00638 0.00463 1.96528 A42 1.88325 0.00531 0.00262 0.00692 0.00940 1.89265 A43 1.88550 0.00567 0.00248 0.01112 0.01378 1.89928 A44 1.88434 0.00778 -0.00128 0.02913 0.02907 1.91341 A45 2.46246 -0.02634 0.00668 -0.09976 -0.09529 2.36717 A46 1.78684 0.00139 -0.00712 0.01774 0.01171 1.79855 A47 1.82643 0.01186 -0.00336 0.03115 0.02584 1.85227 A48 1.82989 -0.00168 0.00027 0.00440 0.00316 1.83304 A49 1.55372 0.01123 0.00359 0.04639 0.05185 1.60558 A50 1.84002 0.00685 0.00284 0.02259 0.02657 1.86660 D1 -1.21530 0.02146 -0.00290 0.08797 0.08519 -1.13011 D2 3.11968 0.00165 0.00060 0.01018 0.01055 3.13023 D3 1.01520 -0.01581 0.00115 -0.05856 -0.05732 0.95787 D4 2.10847 0.01659 -0.00210 0.05677 0.05486 2.16333 D5 0.16026 -0.00322 0.00140 -0.02102 -0.01977 0.14049 D6 -1.94422 -0.02067 0.00195 -0.08976 -0.08765 -2.03187 D7 0.06538 -0.00174 -0.00059 -0.00998 -0.01087 0.05452 D8 -2.92587 -0.00300 -0.00099 -0.02131 -0.02328 -2.94914 D9 3.02484 0.00146 -0.00081 0.01521 0.01480 3.03964 D10 0.03359 0.00020 -0.00120 0.00388 0.00239 0.03598 D11 1.03682 -0.00307 0.00316 -0.03501 -0.03169 1.00513 D12 2.89715 -0.00716 0.00219 -0.04372 -0.03906 2.85810 D13 -1.85802 0.00571 -0.00362 0.05268 0.04552 -1.81249 D14 3.06768 0.00123 0.00262 -0.00571 -0.00254 3.06515 D15 -1.35517 -0.00286 0.00165 -0.01443 -0.00990 -1.36507 D16 0.17285 0.01001 -0.00416 0.08197 0.07468 0.24753 D17 -1.13600 0.00543 -0.00186 0.02751 0.02280 -1.11320 D18 0.72434 0.00134 -0.00283 0.01880 0.01543 0.73977 D19 2.25235 0.01421 -0.00863 0.11520 0.10001 2.35237 D20 -0.86735 0.00530 -0.00270 0.03897 0.03523 -0.83212 D21 1.67343 -0.00274 0.00065 -0.03173 -0.02992 1.64351 D22 -2.79242 0.00382 0.00019 0.01620 0.01564 -2.77678 D23 1.28600 -0.00726 0.00133 -0.03237 -0.03036 1.25565 D24 -2.45640 -0.01530 0.00467 -0.10307 -0.09551 -2.55190 D25 -0.63906 -0.00875 0.00421 -0.05513 -0.04995 -0.68901 D26 -2.97970 -0.00234 -0.00391 0.00201 -0.00335 -2.98305 D27 -0.43891 -0.01038 -0.00057 -0.06869 -0.06851 -0.50742 D28 1.37842 -0.00383 -0.00103 -0.02075 -0.02295 1.35548 D29 0.00709 -0.00037 0.00125 -0.01094 -0.01067 -0.00358 D30 1.64548 0.00946 -0.01708 0.07032 0.05492 1.70039 D31 -2.95251 0.01588 -0.00621 0.09780 0.09610 -2.85641 D32 -1.56320 -0.01322 0.01704 -0.09646 -0.08265 -1.64585 D33 0.07518 -0.00338 -0.00129 -0.01520 -0.01707 0.05812 D34 1.76038 0.00303 0.00957 0.01228 0.02412 1.78450 D35 3.00347 -0.01456 0.00605 -0.09382 -0.09459 2.90888 D36 -1.64133 -0.00472 -0.01228 -0.01256 -0.02901 -1.67034 D37 0.04387 0.00169 -0.00142 0.01492 0.01218 0.05605 D38 -0.97565 0.00391 -0.00352 0.03807 0.03410 -0.94155 D39 -3.04635 0.00155 -0.00334 0.01903 0.01592 -3.03043 D40 0.95949 0.00801 -0.00075 0.04708 0.04495 1.00444 D41 -2.65562 -0.00632 -0.00167 -0.02547 -0.02845 -2.68408 D42 1.55686 -0.00868 -0.00149 -0.04451 -0.04663 1.51023 D43 -0.72049 -0.00221 0.00110 -0.01646 -0.01759 -0.73808 D44 1.94021 -0.00954 0.00545 -0.07420 -0.06669 1.87352 D45 -0.13049 -0.01190 0.00563 -0.09325 -0.08487 -0.21536 D46 -2.40784 -0.00543 0.00822 -0.06519 -0.05583 -2.46367 D47 0.99127 -0.01247 -0.00201 -0.03287 -0.03475 0.95652 D48 -2.30425 -0.00926 -0.00215 -0.01444 -0.01639 -2.32064 D49 -3.13806 -0.00418 -0.00004 -0.01396 -0.01410 3.13103 D50 -0.15039 -0.00097 -0.00018 0.00447 0.00425 -0.14614 D51 -1.11469 0.01579 -0.00268 0.06251 0.05819 -1.05650 D52 1.87298 0.01900 -0.00283 0.08094 0.07654 1.94952 D53 2.59176 0.00813 -0.00185 0.07257 0.06949 2.66124 D54 -0.85308 -0.00716 0.00372 -0.05027 -0.04487 -0.89794 D55 0.97532 -0.00600 0.00051 -0.02894 -0.02726 0.94807 D56 -1.72739 0.01123 -0.00320 0.08378 0.07729 -1.65010 D57 1.11096 -0.00406 0.00237 -0.03906 -0.03706 1.07389 D58 2.93936 -0.00290 -0.00084 -0.01773 -0.01945 2.91990 D59 0.27131 0.01712 -0.00267 0.11884 0.11514 0.38645 D60 3.10966 0.00183 0.00290 -0.00400 0.00079 3.11045 D61 -1.34513 0.00299 -0.00031 0.01733 0.01840 -1.32673 D62 2.74484 -0.01603 0.00574 -0.12168 -0.11263 2.63221 D63 -0.09556 -0.00085 0.00026 -0.00085 -0.00054 -0.09610 D64 -1.88699 -0.00523 -0.00059 -0.02849 -0.03061 -1.91761 D65 -0.17032 -0.00271 0.00032 -0.00036 0.00150 -0.16881 D66 -2.93612 0.01601 -0.00500 0.09231 0.09218 -2.84394 D67 1.72523 0.00115 -0.00795 0.03275 0.02787 1.75310 D68 2.79438 -0.01858 0.00475 -0.09383 -0.09305 2.70133 D69 0.02858 0.00015 -0.00056 -0.00116 -0.00237 0.02621 D70 -1.59326 -0.01472 -0.00351 -0.06072 -0.06668 -1.65994 D71 -1.89273 -0.00245 0.00976 -0.02660 -0.01809 -1.91082 D72 1.62465 0.01627 0.00445 0.06608 0.07259 1.69724 D73 0.00282 0.00141 0.00150 0.00652 0.00827 0.01109 D74 2.21798 -0.00313 0.00120 -0.01399 -0.01286 2.20512 D75 -1.96027 0.00039 -0.00109 0.00143 0.00036 -1.95991 D76 0.14096 -0.00126 -0.00044 -0.00261 -0.00287 0.13809 D77 -0.11658 -0.00048 0.00027 -0.00378 -0.00415 -0.12073 D78 -2.17626 0.00294 0.00010 0.00971 0.00964 -2.16662 D79 1.98321 -0.00310 -0.00105 -0.00842 -0.00986 1.97335 D80 -2.50305 0.00923 -0.00340 0.07268 0.06677 -2.43628 D81 0.04921 0.00101 0.00010 0.00458 0.00541 0.05461 D82 1.88342 0.00288 0.00104 0.02312 0.02588 1.90930 Item Value Threshold Converged? Maximum Force 0.078352 0.000450 NO RMS Force 0.016488 0.000300 NO Maximum Displacement 0.285468 0.001800 NO RMS Displacement 0.075653 0.001200 NO Predicted change in Energy=-9.246226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767987 0.838540 0.741036 2 6 0 0.633004 1.236776 1.033312 3 6 0 1.412092 1.512446 -0.397080 4 6 0 0.531532 2.624905 -1.069763 5 6 0 -0.760608 3.071155 -0.162155 6 6 0 -1.508879 1.800825 0.154294 7 1 0 -1.173293 -0.089843 1.111167 8 1 0 1.175951 0.381339 1.532076 9 1 0 2.257840 2.078528 0.164127 10 1 0 1.175661 3.540057 -0.749337 11 1 0 -1.464325 3.769255 -0.644236 12 1 0 -2.575421 1.731579 0.036921 13 6 0 -0.256544 3.583567 1.263564 14 8 0 -0.635559 4.467889 2.320877 15 6 0 -0.092561 3.929174 3.533345 16 6 0 0.687706 2.516641 1.875439 17 1 0 0.493060 4.739676 3.999585 18 1 0 -0.930103 3.588900 4.170836 19 8 0 0.779823 2.823768 3.289430 20 1 0 0.677274 2.783432 -2.128145 21 1 0 2.121797 1.043393 -1.042424 22 1 0 0.474903 4.368138 0.829992 23 1 0 1.733654 2.905081 1.682553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485527 0.000000 3 C 2.549942 1.651967 0.000000 4 C 2.856369 2.521928 1.570176 0.000000 5 C 2.408397 2.595427 2.684286 1.640889 0.000000 6 C 1.348769 2.382957 2.986512 2.518075 1.507909 7 H 1.078501 2.242473 3.395049 3.877208 3.432720 8 H 2.147946 1.129305 2.248735 3.495487 3.722336 9 H 3.320546 2.025863 1.162193 2.191153 3.194181 10 H 3.646529 2.962671 2.071520 1.164079 2.076966 11 H 3.315562 3.691396 3.664431 2.339670 1.102254 12 H 2.135442 3.395823 4.017044 3.417007 2.264430 13 C 2.840736 2.520266 3.135544 2.642824 1.596660 14 O 3.960506 3.702320 4.507196 4.031766 2.851658 15 C 4.219621 3.745079 4.853123 4.824854 3.852169 16 C 2.494380 1.533045 2.587951 2.951327 2.560642 17 H 5.237102 4.592241 5.530850 5.492908 4.655720 18 H 4.399350 4.221356 5.537454 5.525354 4.367104 19 O 3.582061 2.762277 3.963545 4.370785 3.787819 20 H 3.755474 3.519789 2.269791 1.080067 2.452632 21 H 3.401992 2.561753 1.067783 2.242960 3.632485 22 H 3.743093 3.141937 3.246384 2.578980 2.047683 23 H 3.378647 2.101473 2.523432 3.016429 3.106746 6 7 8 9 10 6 C 0.000000 7 H 2.145425 0.000000 8 H 3.334897 2.432720 0.000000 9 H 3.776955 4.167900 2.433561 0.000000 10 H 3.323889 4.706935 3.896453 2.035091 0.000000 11 H 2.124701 4.249562 4.815118 4.167316 2.652000 12 H 1.075213 2.537232 4.258102 4.847367 4.237855 13 C 2.444789 3.789142 3.518296 3.129862 2.470805 14 O 3.545420 4.746101 4.539126 4.328091 3.683423 15 C 4.237194 4.815332 4.266302 4.505653 4.483433 16 C 2.880923 3.292595 2.217159 2.363441 2.859184 17 H 5.237449 5.868897 5.054705 4.990681 4.945432 18 H 4.434501 4.791019 4.656926 5.338344 5.352077 19 O 4.014181 4.128998 3.034909 3.536586 4.120850 20 H 3.309730 4.708870 4.406353 2.872210 1.649843 21 H 3.897133 4.096315 2.821522 1.595549 2.685965 22 H 3.314069 4.761219 4.108400 2.977340 1.916001 23 H 3.750864 4.212647 2.589005 1.806538 2.574615 11 12 13 14 15 11 H 0.000000 12 H 2.418808 0.000000 13 C 2.265594 3.211184 0.000000 14 O 3.157030 4.057945 1.429541 0.000000 15 C 4.399942 4.818609 2.301790 1.433576 0.000000 16 C 3.542462 3.826809 1.550591 2.399336 2.313594 17 H 5.132070 5.845248 3.063381 2.041007 1.103289 18 H 4.847972 4.821407 2.984282 2.069233 1.106190 19 O 4.626432 4.798891 2.399059 2.375823 1.429150 20 H 2.785728 4.046472 3.607759 4.935051 5.827336 21 H 4.522074 4.868516 4.174515 5.535520 5.845407 22 H 2.508508 4.109121 1.156958 1.861670 2.796931 23 H 4.048186 4.759552 2.144011 2.909123 2.794505 16 17 18 19 20 16 C 0.000000 17 H 3.080872 0.000000 18 H 3.005975 1.838207 0.000000 19 O 1.449891 2.063312 2.070301 0.000000 20 H 4.012477 6.435053 6.550542 5.418696 0.000000 21 H 3.569454 6.460430 6.555286 4.871919 2.508620 22 H 2.136887 3.191347 3.707087 2.920084 3.361967 23 H 1.132298 3.205222 3.708741 1.870417 3.956281 21 22 23 21 H 0.000000 22 H 4.155975 0.000000 23 H 3.322956 2.109941 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 -1.229742 -0.358882 1.559810 2 6 0 -0.843359 -1.197247 0.395919 3 6 0 -1.976763 -1.006488 -0.790673 4 6 0 -1.957548 0.541787 -1.051308 5 6 0 -0.888902 1.349282 -0.103435 6 6 0 -1.218302 0.967946 1.317786 7 1 0 -1.357231 -0.789598 2.540317 8 1 0 -0.867793 -2.288015 0.687394 9 1 0 -1.247729 -1.464999 -1.571037 10 1 0 -1.251651 0.529216 -1.976852 11 1 0 -0.921496 2.448606 -0.176840 12 1 0 -1.304205 1.707433 2.093584 13 6 0 0.575778 0.755138 -0.329327 14 8 0 1.950673 1.140889 -0.262623 15 6 0 2.701559 -0.036622 0.061069 16 6 0 0.523920 -0.785523 -0.161985 17 1 0 3.483572 -0.129675 -0.711617 18 1 0 3.120604 0.084186 1.077663 19 8 0 1.894788 -1.215923 0.032081 20 1 0 -2.798720 0.952364 -1.590195 21 1 0 -2.802968 -1.528850 -1.220421 22 1 0 0.560914 0.898173 -1.477313 23 1 0 0.503165 -1.194911 -1.217480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069731 0.9922163 0.9091899 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 379.7202784201 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999279 -0.036714 0.009604 -0.000968 Ang= -4.35 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) = 0.524243911522E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0014 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 -0.018363321 0.011360355 0.001564692 2 6 0.018642732 -0.062497175 -0.011792507 3 6 -0.019353645 0.069362045 0.059245572 4 6 0.027494252 0.049240386 0.063184416 5 6 -0.025032418 -0.035830886 -0.001298702 6 6 0.003255224 -0.010493643 0.007970622 7 1 0.003198166 -0.003429750 -0.002600849 8 1 -0.001923014 0.007693676 -0.001148189 9 1 0.001174643 0.000813290 -0.015282790 10 1 -0.002989029 -0.002299160 -0.012619847 11 1 0.010744104 0.005684981 -0.003574980 12 1 -0.001700227 0.001346544 -0.007204454 13 6 0.068662047 0.023783817 -0.051183664 14 8 -0.030110283 -0.015991889 -0.001089162 15 6 -0.015480641 0.003629095 0.024223874 16 6 0.029393375 0.031902809 -0.024178926 17 1 0.002221219 -0.001134820 -0.001436364 18 1 0.000584935 -0.001426847 -0.001686176 19 8 -0.019201420 -0.023014996 -0.002806183 20 1 -0.025770561 -0.014735730 -0.003658136 21 1 -0.019386221 -0.033317064 -0.001432041 22 1 0.003644282 0.000909211 -0.005157996 23 1 0.010295802 -0.001554250 -0.008038209 ------------------------------------------------------------------- Cartesian Forces: Max 0.069362045 RMS 0.023905268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044699407 RMS 0.009468444 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.02D-01 DEPred=-9.25D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 8.4853D-01 2.0203D+00 Trust test= 1.10D+00 RLast= 6.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00634 0.00702 0.00753 0.01053 Eigenvalues --- 0.01160 0.01186 0.01344 0.01982 0.02084 Eigenvalues --- 0.03349 0.03651 0.04414 0.04496 0.04803 Eigenvalues --- 0.05318 0.05554 0.06021 0.06150 0.06251 Eigenvalues --- 0.06390 0.06826 0.07503 0.08673 0.08790 Eigenvalues --- 0.09563 0.09659 0.10650 0.11660 0.12158 Eigenvalues --- 0.12907 0.13360 0.14039 0.14908 0.15606 Eigenvalues --- 0.15799 0.17168 0.17725 0.19263 0.20131 Eigenvalues --- 0.21606 0.22728 0.23382 0.24870 0.26477 Eigenvalues --- 0.26623 0.28711 0.30283 0.31299 0.31537 Eigenvalues --- 0.32708 0.33663 0.33714 0.33727 0.34076 Eigenvalues --- 0.35806 0.37186 0.37230 0.37230 0.37281 Eigenvalues --- 0.37390 0.39920 0.50660 RFO step: Lambda=-5.48353572D-02 EMin= 3.47545989D-03 Quartic linear search produced a step of 1.02250. Iteration 1 RMS(Cart)= 0.09519331 RMS(Int)= 0.01892329 Iteration 2 RMS(Cart)= 0.02551825 RMS(Int)= 0.00959097 Iteration 3 RMS(Cart)= 0.00056726 RMS(Int)= 0.00958295 Iteration 4 RMS(Cart)= 0.00000689 RMS(Int)= 0.00958295 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00958295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80724 0.00876 0.00768 0.03404 0.04088 2.84812 R2 2.54880 -0.00520 0.07877 -0.10422 -0.02793 2.52088 R3 2.03807 0.00086 0.01664 -0.01408 0.00257 2.04064 R4 3.12177 -0.04470 -0.18684 -0.03375 -0.21685 2.90491 R5 2.13408 -0.00726 -0.03132 0.00042 -0.03089 2.10318 R6 2.89703 -0.00680 -0.08442 0.06560 -0.01571 2.88132 R7 2.96720 -0.00725 -0.04532 0.00994 -0.03434 2.93286 R8 2.19623 -0.00613 -0.03246 0.01063 -0.02183 2.17439 R9 2.01782 0.00262 -0.00255 0.01305 0.01050 2.02831 R10 3.10083 -0.04362 -0.20467 -0.03262 -0.24013 2.86070 R11 2.19979 -0.00694 -0.02826 0.00377 -0.02448 2.17531 R12 2.04103 -0.00206 -0.02005 0.01181 -0.00824 2.03280 R13 2.84953 0.00648 -0.02295 0.04720 0.02284 2.87238 R14 2.08296 -0.00170 -0.02156 0.01420 -0.00735 2.07561 R15 3.01725 -0.02378 -0.12131 0.00186 -0.12154 2.89571 R16 2.03186 0.00239 0.01927 -0.01015 0.00912 2.04098 R17 2.70144 0.00428 0.03266 -0.02451 0.01266 2.71410 R18 2.93019 -0.00816 -0.02797 0.00165 -0.01219 2.91800 R19 2.18633 0.00485 0.01667 0.00571 0.02238 2.20871 R20 2.70907 0.01583 0.05488 -0.00054 0.04417 2.75323 R21 2.08491 -0.00026 0.01781 -0.02054 -0.00273 2.08218 R22 2.09040 -0.00098 0.01728 -0.02321 -0.00593 2.08447 R23 2.70070 0.01503 0.10580 -0.05080 0.04423 2.74494 R24 2.73990 -0.00240 -0.13882 0.13905 0.00319 2.74309 R25 2.13973 0.01035 0.01492 0.02908 0.04400 2.18373 A1 1.99586 -0.00132 -0.00559 0.02195 0.01162 2.00748 A2 2.11491 -0.00174 -0.01904 -0.00342 -0.02080 2.09411 A3 2.16158 0.00353 0.02899 -0.01559 0.01519 2.17676 A4 1.89563 0.00090 0.00789 -0.01117 -0.01139 1.88424 A5 1.91479 -0.00210 -0.00511 -0.00784 -0.01350 1.90129 A6 1.94500 0.00275 0.02002 -0.01985 -0.00489 1.94011 A7 1.85676 0.01181 0.06307 0.04442 0.10759 1.96435 A8 1.89599 -0.01993 -0.13084 -0.01721 -0.14065 1.75535 A9 1.95263 0.00660 0.04704 0.01377 0.05931 2.01194 A10 1.79743 0.01238 0.06321 0.03755 0.10382 1.90125 A11 1.57716 0.01189 0.05553 0.10081 0.16731 1.74447 A12 2.43946 -0.02861 -0.12659 -0.10914 -0.23047 2.20899 A13 1.84407 -0.00371 -0.02055 -0.00658 -0.04359 1.80049 A14 2.00980 0.01237 0.04424 0.03587 0.04701 2.05681 A15 1.59293 -0.00090 0.00547 0.00154 0.03799 1.63092 A16 1.97940 0.00014 0.01351 -0.02437 -0.01110 1.96830 A17 1.69990 0.00498 0.03991 0.02855 0.06285 1.76275 A18 2.03547 0.01112 0.04829 0.02652 0.04904 2.08451 A19 1.64053 0.00971 0.04326 0.08606 0.13628 1.77682 A20 2.22478 -0.01585 -0.08687 -0.03916 -0.13308 2.09171 A21 1.65056 -0.00022 0.01253 0.00195 0.02105 1.67161 A22 1.85223 0.00348 0.02871 0.00538 0.03158 1.88381 A23 2.01870 0.00165 0.00554 -0.00564 -0.00120 2.01749 A24 1.90983 -0.01568 -0.11089 -0.01273 -0.11427 1.79556 A25 1.88444 -0.00133 -0.00376 0.00007 -0.00506 1.87938 A26 1.81278 0.00580 0.03890 0.00241 0.04472 1.85750 A27 1.97016 0.00688 0.04966 0.01147 0.05015 2.02031 A28 2.00397 0.00205 0.00757 0.01781 0.02004 2.02401 A29 2.14888 0.00306 0.02983 -0.01367 0.01892 2.16780 A30 2.12184 -0.00481 -0.03530 -0.00150 -0.03479 2.08705 A31 2.45792 -0.01556 -0.08291 -0.05789 -0.15736 2.30056 A32 1.90052 0.00654 0.03094 0.01596 0.03276 1.93329 A33 1.65348 0.00364 0.00701 0.07651 0.09644 1.74992 A34 1.87051 0.00360 0.02288 -0.00929 0.00163 1.87214 A35 1.59610 0.00787 0.06333 0.03149 0.10894 1.70504 A36 1.80235 0.00131 0.00957 0.02033 0.02164 1.82399 A37 1.86780 -0.00253 -0.03279 0.03283 0.01476 1.88256 A38 1.85709 0.00262 0.00471 0.01274 0.01622 1.87331 A39 1.89254 0.00111 0.00986 -0.00308 0.01056 1.90310 A40 1.95791 -0.00581 -0.04406 0.01346 -0.03765 1.92026 A41 1.96528 0.00216 0.00473 0.02212 0.02641 1.99168 A42 1.89265 -0.00006 0.00962 -0.01997 -0.01110 1.88155 A43 1.89928 -0.00008 0.01409 -0.02355 -0.00582 1.89346 A44 1.91341 0.00131 0.02972 -0.00988 0.02205 1.93546 A45 2.36717 -0.01456 -0.09743 -0.04154 -0.15705 2.21012 A46 1.79855 0.00225 0.01197 0.01925 0.03786 1.83641 A47 1.85227 0.00577 0.02642 -0.01262 0.00699 1.85927 A48 1.83304 -0.00036 0.00323 0.00242 -0.00118 1.83186 A49 1.60558 0.00995 0.05302 0.07936 0.14272 1.74829 A50 1.86660 -0.00090 0.02717 -0.02238 0.01514 1.88174 D1 -1.13011 0.01358 0.08710 0.03548 0.12031 -1.00980 D2 3.13023 0.00011 0.01079 -0.00705 0.00504 3.13527 D3 0.95787 -0.00880 -0.05861 -0.00510 -0.05812 0.89975 D4 2.16333 0.01002 0.05610 0.01636 0.06898 2.23231 D5 0.14049 -0.00345 -0.02022 -0.02617 -0.04629 0.09419 D6 -2.03187 -0.01236 -0.08962 -0.02422 -0.10945 -2.14132 D7 0.05452 -0.00115 -0.01111 -0.00078 -0.01309 0.04143 D8 -2.94914 -0.00318 -0.02380 -0.02215 -0.05046 -2.99961 D9 3.03964 0.00198 0.01513 0.02025 0.03744 3.07708 D10 0.03598 -0.00005 0.00244 -0.00112 0.00007 0.03604 D11 1.00513 -0.00578 -0.03240 -0.02914 -0.05923 0.94590 D12 2.85810 -0.00581 -0.03994 -0.00876 -0.03193 2.82617 D13 -1.81249 0.00527 0.04655 0.10685 0.13385 -1.67864 D14 3.06515 -0.00143 -0.00259 -0.02016 -0.02029 3.04486 D15 -1.36507 -0.00146 -0.01013 0.00022 0.00701 -1.35806 D16 0.24753 0.00962 0.07636 0.11583 0.17279 0.42032 D17 -1.11320 0.00230 0.02331 0.01199 0.02542 -1.08778 D18 0.73977 0.00226 0.01578 0.03237 0.05272 0.79249 D19 2.35237 0.01335 0.10226 0.14797 0.21850 2.57086 D20 -0.83212 0.00422 0.03602 -0.00805 0.02123 -0.81089 D21 1.64351 -0.00675 -0.03060 -0.13671 -0.15843 1.48509 D22 -2.77678 0.00305 0.01599 -0.01607 -0.00572 -2.78250 D23 1.25565 -0.00582 -0.03104 -0.04506 -0.07482 1.18082 D24 -2.55190 -0.01678 -0.09766 -0.17372 -0.25448 -2.80638 D25 -0.68901 -0.00698 -0.05107 -0.05308 -0.10177 -0.79078 D26 -2.98305 0.00008 -0.00343 0.00671 -0.00220 -2.98525 D27 -0.50742 -0.01089 -0.07005 -0.12195 -0.18186 -0.68927 D28 1.35548 -0.00109 -0.02346 -0.00131 -0.02915 1.32632 D29 -0.00358 -0.00048 -0.01091 -0.00243 -0.01406 -0.01764 D30 1.70039 0.01255 0.05615 0.10111 0.16545 1.86584 D31 -2.85641 0.01726 0.09826 0.12397 0.23925 -2.61717 D32 -1.64585 -0.01594 -0.08451 -0.11967 -0.21372 -1.85957 D33 0.05812 -0.00291 -0.01745 -0.01612 -0.03421 0.02391 D34 1.78450 0.00180 0.02466 0.00673 0.03959 1.82409 D35 2.90888 -0.01739 -0.09672 -0.13089 -0.25059 2.65829 D36 -1.67034 -0.00437 -0.02966 -0.02735 -0.07108 -1.74142 D37 0.05605 0.00034 0.01245 -0.00449 0.00271 0.05876 D38 -0.94155 0.00531 0.03486 0.02377 0.05367 -0.88788 D39 -3.03043 0.00349 0.01628 0.02323 0.03776 -2.99267 D40 1.00444 0.00665 0.04597 0.02347 0.06708 1.07153 D41 -2.68408 -0.00458 -0.02909 -0.04293 -0.07838 -2.76245 D42 1.51023 -0.00639 -0.04768 -0.04346 -0.09429 1.41595 D43 -0.73808 -0.00323 -0.01799 -0.04322 -0.06496 -0.80305 D44 1.87352 -0.00891 -0.06819 -0.10566 -0.16435 1.70917 D45 -0.21536 -0.01073 -0.08678 -0.10620 -0.18026 -0.39562 D46 -2.46367 -0.00757 -0.05709 -0.10596 -0.15093 -2.61461 D47 0.95652 -0.00595 -0.03553 -0.00213 -0.03663 0.91989 D48 -2.32064 -0.00327 -0.01676 0.01778 0.00333 -2.31731 D49 3.13103 -0.00267 -0.01441 -0.00565 -0.02194 3.10909 D50 -0.14614 0.00001 0.00435 0.01426 0.01802 -0.12812 D51 -1.05650 0.00764 0.05950 0.00885 0.05904 -0.99745 D52 1.94952 0.01031 0.07827 0.02876 0.09900 2.04853 D53 2.66124 0.01021 0.07105 0.14021 0.19687 2.85811 D54 -0.89794 -0.00692 -0.04588 -0.04478 -0.08511 -0.98305 D55 0.94807 -0.00294 -0.02787 0.00894 -0.01241 0.93565 D56 -1.65010 0.01045 0.07903 0.14220 0.20377 -1.44634 D57 1.07389 -0.00668 -0.03790 -0.04279 -0.07820 0.99569 D58 2.91990 -0.00270 -0.01989 0.01093 -0.00551 2.91440 D59 0.38645 0.01569 0.11773 0.14933 0.25446 0.64091 D60 3.11045 -0.00144 0.00080 -0.03567 -0.02751 3.08294 D61 -1.32673 0.00254 0.01881 0.01806 0.04519 -1.28154 D62 2.63221 -0.01611 -0.11516 -0.17201 -0.26441 2.36780 D63 -0.09610 0.00032 -0.00055 0.00718 0.00444 -0.09166 D64 -1.91761 -0.00400 -0.03130 -0.02348 -0.05654 -1.97415 D65 -0.16881 0.00118 0.00154 0.03413 0.04149 -0.12733 D66 -2.84394 0.01654 0.09426 0.13613 0.25202 -2.59192 D67 1.75310 0.00411 0.02850 0.05312 0.09406 1.84716 D68 2.70133 -0.01520 -0.09514 -0.10089 -0.21362 2.48771 D69 0.02621 0.00017 -0.00242 0.00111 -0.00309 0.02312 D70 -1.65994 -0.01226 -0.06818 -0.08190 -0.16104 -1.82098 D71 -1.91082 -0.00529 -0.01850 -0.06256 -0.08672 -1.99754 D72 1.69724 0.01008 0.07422 0.03944 0.12381 1.82106 D73 0.01109 -0.00235 0.00846 -0.04357 -0.03414 -0.02305 D74 2.20512 -0.00309 -0.01315 -0.01919 -0.03241 2.17271 D75 -1.95991 0.00157 0.00037 0.01266 0.01520 -1.94471 D76 0.13809 -0.00141 -0.00293 -0.01036 -0.00817 0.12992 D77 -0.12073 0.00126 -0.00425 0.01607 0.00605 -0.11469 D78 -2.16662 0.00148 0.00986 0.00513 0.01429 -2.15234 D79 1.97335 -0.00107 -0.01008 0.00497 -0.00751 1.96585 D80 -2.43628 0.01114 0.06827 0.11492 0.16686 -2.26942 D81 0.05461 -0.00040 0.00553 -0.00965 0.00026 0.05487 D82 1.90930 0.00301 0.02646 0.01607 0.04924 1.95854 Item Value Threshold Converged? Maximum Force 0.044699 0.000450 NO RMS Force 0.009468 0.000300 NO Maximum Displacement 0.409884 0.001800 NO RMS Displacement 0.113018 0.001200 NO Predicted change in Energy=-1.002995D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745227 0.874705 0.816376 2 6 0 0.698269 1.226551 1.069463 3 6 0 1.341645 1.587457 -0.279181 4 6 0 0.498559 2.699922 -0.957668 5 6 0 -0.711037 3.099565 -0.139863 6 6 0 -1.465075 1.832763 0.230311 7 1 0 -1.147033 -0.056058 1.188301 8 1 0 1.198842 0.364249 1.563965 9 1 0 2.273192 2.153086 0.089948 10 1 0 1.187349 3.611971 -0.820485 11 1 0 -1.418804 3.775349 -0.638645 12 1 0 -2.535721 1.790674 0.094538 13 6 0 -0.087562 3.627251 1.156633 14 8 0 -0.624509 4.429553 2.220017 15 6 0 -0.201455 3.838881 3.482883 16 6 0 0.819878 2.557879 1.802664 17 1 0 0.318656 4.624139 4.054646 18 1 0 -1.082126 3.416560 3.995514 19 8 0 0.746855 2.766342 3.237339 20 1 0 0.460373 2.753619 -2.031357 21 1 0 1.910157 0.932918 -0.911972 22 1 0 0.655381 4.418706 0.723357 23 1 0 1.898408 2.919138 1.598628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507159 0.000000 3 C 2.462375 1.537213 0.000000 4 C 2.832959 2.513954 1.552004 0.000000 5 C 2.421893 2.637573 2.553308 1.513817 0.000000 6 C 1.333990 2.398275 2.863116 2.453389 1.519996 7 H 1.079859 2.250411 3.323877 3.861163 3.451386 8 H 2.144495 1.112956 2.216713 3.507763 3.746015 9 H 3.357500 2.073234 1.150640 2.132101 3.139150 10 H 3.729181 3.082422 2.101303 1.151123 2.080787 11 H 3.314292 3.727734 3.540644 2.221396 1.098363 12 H 2.136801 3.424529 3.900631 3.337772 2.257789 13 C 2.850406 2.527546 2.874883 2.381963 1.532343 14 O 3.823837 3.651402 4.264887 3.788217 2.710238 15 C 4.023964 3.668565 4.647923 4.637428 3.732365 16 C 2.501079 1.524731 2.355427 2.782599 2.531904 17 H 5.067199 4.538616 5.389805 5.371989 4.580229 18 H 4.084293 4.065430 5.243405 5.248443 4.164077 19 O 3.415503 2.659512 3.756255 4.202874 3.693505 20 H 3.618477 3.464623 2.281818 1.075709 2.251585 21 H 3.168854 2.341148 1.073337 2.262079 3.487287 22 H 3.811864 3.211150 3.080911 2.409286 2.086237 23 H 3.432263 2.141308 2.368444 2.922719 3.140718 6 7 8 9 10 6 C 0.000000 7 H 2.141621 0.000000 8 H 3.321389 2.412657 0.000000 9 H 3.754590 4.217183 2.554778 0.000000 10 H 3.362306 4.789467 4.029073 2.033788 0.000000 11 H 2.128583 4.253383 4.831063 4.097978 2.617593 12 H 1.080041 2.556401 4.259209 4.822552 4.244483 13 C 2.444545 3.832786 3.530997 2.980628 2.352578 14 O 3.377692 4.632297 4.503522 4.256310 3.632619 15 C 4.024980 4.618416 4.209055 4.525240 4.527608 16 C 2.866897 3.328490 2.238884 2.282406 2.850799 17 H 5.059547 5.680530 5.012473 5.064104 5.054306 18 H 4.102660 4.465840 4.520160 5.301695 5.327527 19 O 3.847911 3.968791 2.962182 3.551318 4.168340 20 H 3.109737 4.565549 4.379585 2.854276 1.652718 21 H 3.675149 3.838702 2.638108 1.620014 2.776355 22 H 3.380315 4.846482 4.176194 2.855093 1.821334 23 H 3.790187 4.277250 2.649161 1.733036 2.614905 11 12 13 14 15 11 H 0.000000 12 H 2.392487 0.000000 13 C 2.239903 3.239528 0.000000 14 O 3.038230 3.890254 1.436240 0.000000 15 C 4.298020 4.596175 2.338632 1.456948 0.000000 16 C 3.529012 3.842700 1.544138 2.400751 2.346748 17 H 5.076042 5.644329 3.091485 2.072025 1.101844 18 H 4.660206 4.469234 3.015426 2.094745 1.103053 19 O 4.553178 4.648056 2.401407 2.383664 1.452558 20 H 2.552428 3.797798 3.350634 4.696798 5.658857 21 H 4.385898 4.638388 3.940741 5.334824 5.676114 22 H 2.563437 4.181519 1.168800 1.969322 2.947092 23 H 4.091747 4.816349 2.154266 3.005427 2.967452 16 17 18 19 20 16 C 0.000000 17 H 3.097108 0.000000 18 H 3.027135 1.850388 0.000000 19 O 1.451579 2.074309 2.083934 0.000000 20 H 3.855811 6.368545 6.256355 5.276494 0.000000 21 H 3.346409 6.389466 6.261442 4.683107 2.582605 22 H 2.157462 3.354560 3.837999 3.009780 3.224748 23 H 1.155580 3.381519 3.856952 2.008680 3.907958 21 22 23 21 H 0.000000 22 H 4.049627 0.000000 23 H 3.201299 2.135397 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 -1.128854 -0.566251 1.516403 2 6 0 -0.818752 -1.294086 0.233586 3 6 0 -1.847020 -0.854627 -0.821196 4 6 0 -1.836562 0.694194 -0.920005 5 6 0 -0.859820 1.336199 0.041998 6 6 0 -1.121724 0.764645 1.425877 7 1 0 -1.243399 -1.119512 2.436662 8 1 0 -0.845266 -2.390182 0.424748 9 1 0 -1.300985 -1.181971 -1.779665 10 1 0 -1.306334 0.846218 -1.930366 11 1 0 -0.917291 2.430511 0.116693 12 1 0 -1.198437 1.431199 2.272227 13 6 0 0.489489 0.769774 -0.412538 14 8 0 1.839480 1.180450 -0.144850 15 6 0 2.618125 -0.013285 0.157483 16 6 0 0.468477 -0.774142 -0.396894 17 1 0 3.472275 -0.033004 -0.538289 18 1 0 2.904713 0.004204 1.222513 19 8 0 1.819985 -1.202389 -0.085265 20 1 0 -2.738938 1.212623 -1.192214 21 1 0 -2.752335 -1.367691 -1.084297 22 1 0 0.462230 1.051477 -1.546555 23 1 0 0.407886 -1.082895 -1.508815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0025864 1.0738159 0.9770620 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 384.2103379237 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998121 -0.061034 -0.005255 -0.001278 Ang= -7.03 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) = -0.357636277371E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9990 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 -0.004104166 -0.001591188 0.010891696 2 6 -0.013051874 -0.036844929 0.000956776 3 6 0.023619508 0.034424960 0.003768964 4 6 0.042702701 0.025112696 -0.000094244 5 6 -0.048382618 -0.026374104 0.014757520 6 6 -0.010822982 0.002362365 0.000597722 7 1 0.002386876 -0.001916163 -0.001633121 8 1 0.003250966 0.005001002 0.002117904 9 1 0.003277670 -0.002942129 -0.008065348 10 1 -0.000678593 -0.001239262 -0.009081743 11 1 0.003090930 0.009015913 -0.002195783 12 1 0.000200982 0.000502864 -0.004881885 13 6 0.044955997 0.041679544 -0.007361486 14 8 -0.010768713 -0.020546276 0.004441485 15 6 -0.005815049 -0.004173165 0.000045549 16 6 0.026315092 0.026278031 0.013856447 17 1 0.000410854 -0.001131616 -0.002692566 18 1 0.001268105 -0.000138971 -0.003020012 19 8 -0.016510169 -0.004282777 -0.012991522 20 1 -0.012842738 -0.016677356 -0.008110810 21 1 -0.016972411 -0.020350616 -0.005774931 22 1 -0.007037572 -0.001012163 0.006008921 23 1 -0.004492796 -0.005156661 0.008460466 ------------------------------------------------------------------- Cartesian Forces: Max 0.048382618 RMS 0.015935286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031075467 RMS 0.006145907 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.82D-02 DEPred=-1.00D-01 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 1.4270D+00 3.6443D+00 Trust test= 8.79D-01 RLast= 1.21D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00656 0.00718 0.00756 0.01151 Eigenvalues --- 0.01313 0.01336 0.01707 0.02475 0.02638 Eigenvalues --- 0.03656 0.03786 0.04368 0.04700 0.04808 Eigenvalues --- 0.05017 0.05345 0.05719 0.06229 0.06288 Eigenvalues --- 0.07084 0.07321 0.07497 0.07807 0.09051 Eigenvalues --- 0.09432 0.09754 0.10266 0.10946 0.11623 Eigenvalues --- 0.11862 0.12284 0.12740 0.15159 0.15790 Eigenvalues --- 0.16040 0.16606 0.17949 0.18879 0.20517 Eigenvalues --- 0.22312 0.22797 0.24832 0.25270 0.26245 Eigenvalues --- 0.26949 0.30013 0.30573 0.31352 0.31537 Eigenvalues --- 0.33239 0.33663 0.33726 0.33789 0.34363 Eigenvalues --- 0.36522 0.37173 0.37230 0.37254 0.37280 Eigenvalues --- 0.38855 0.40628 0.51033 RFO step: Lambda=-4.83068751D-02 EMin= 3.49842687D-03 Quartic linear search produced a step of 0.34506. Iteration 1 RMS(Cart)= 0.12883875 RMS(Int)= 0.01224527 Iteration 2 RMS(Cart)= 0.01394582 RMS(Int)= 0.00653676 Iteration 3 RMS(Cart)= 0.00018997 RMS(Int)= 0.00653567 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00653567 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00653567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84812 0.00425 0.01411 0.00674 0.02024 2.86836 R2 2.52088 0.00405 -0.00964 0.02882 0.01787 2.53874 R3 2.04064 0.00020 0.00089 0.00190 0.00278 2.04342 R4 2.90491 0.01982 -0.07483 0.09881 0.02344 2.92835 R5 2.10318 -0.00147 -0.01066 0.00054 -0.01013 2.09306 R6 2.88132 0.01787 -0.00542 0.04874 0.04335 2.92468 R7 2.93286 0.00632 -0.01185 0.02012 0.00597 2.93883 R8 2.17439 -0.00138 -0.00753 0.00329 -0.00425 2.17015 R9 2.02831 0.00683 0.00362 0.01417 0.01779 2.04610 R10 2.86070 0.03108 -0.08286 0.14002 0.05606 2.91676 R11 2.17531 -0.00247 -0.00845 0.00063 -0.00781 2.16749 R12 2.03280 0.00772 -0.00284 0.01888 0.01603 2.04883 R13 2.87238 0.00204 0.00788 -0.00370 0.00358 2.87596 R14 2.07561 0.00455 -0.00254 0.01120 0.00867 2.08427 R15 2.89571 0.01573 -0.04194 0.07086 0.03153 2.92724 R16 2.04098 0.00039 0.00315 0.00127 0.00442 2.04540 R17 2.71410 -0.00798 0.00437 -0.00993 -0.00093 2.71317 R18 2.91800 0.00179 -0.00421 0.03282 0.04382 2.96182 R19 2.20871 -0.00739 0.00772 -0.01250 -0.00477 2.20394 R20 2.75323 -0.00300 0.01524 -0.01245 -0.00609 2.74714 R21 2.08218 -0.00201 -0.00094 -0.00229 -0.00323 2.07895 R22 2.08447 -0.00236 -0.00205 -0.00254 -0.00459 2.07988 R23 2.74494 -0.00085 0.01526 0.00071 0.00590 2.75083 R24 2.74309 -0.01447 0.00110 -0.08787 -0.08483 2.65825 R25 2.18373 -0.00730 0.01518 -0.01995 -0.00477 2.17896 A1 2.00748 0.00328 0.00401 0.00913 0.01120 2.01868 A2 2.09411 -0.00357 -0.00718 -0.01570 -0.02252 2.07159 A3 2.17676 0.00043 0.00524 0.00896 0.01462 2.19138 A4 1.88424 -0.00207 -0.00393 -0.01059 -0.01578 1.86847 A5 1.90129 0.00061 -0.00466 -0.00545 -0.00900 1.89228 A6 1.94011 -0.00604 -0.00169 -0.03305 -0.03592 1.90419 A7 1.96435 0.00125 0.03712 0.00039 0.03443 1.99877 A8 1.75535 0.00641 -0.04853 0.06573 0.02227 1.77762 A9 2.01194 -0.00012 0.02046 -0.01374 0.00289 2.01483 A10 1.90125 0.00226 0.03582 0.00105 0.03624 1.93749 A11 1.74447 0.00862 0.05773 0.05878 0.12001 1.86448 A12 2.20899 -0.01196 -0.07953 -0.05794 -0.13744 2.07155 A13 1.80049 -0.00191 -0.01504 0.01989 -0.00623 1.79426 A14 2.05681 0.00503 0.01622 0.00342 -0.00142 2.05539 A15 1.63092 0.00178 0.01311 0.02454 0.05321 1.68413 A16 1.96830 -0.00540 -0.00383 -0.02474 -0.02783 1.94047 A17 1.76275 0.00107 0.02169 0.02737 0.04653 1.80928 A18 2.08451 0.00309 0.01692 -0.01109 -0.01394 2.07057 A19 1.77682 0.00898 0.04703 0.05695 0.10551 1.88232 A20 2.09171 -0.00328 -0.04592 -0.01989 -0.07425 2.01745 A21 1.67161 0.00045 0.00726 0.01824 0.03139 1.70300 A22 1.88381 -0.00063 0.01090 -0.00637 0.00293 1.88674 A23 2.01749 -0.00143 -0.00041 -0.01216 -0.01550 2.00199 A24 1.79556 0.00437 -0.03943 0.04529 0.01332 1.80889 A25 1.87938 -0.00007 -0.00175 -0.00260 -0.00344 1.87593 A26 1.85750 -0.00274 0.01543 -0.01593 0.00181 1.85931 A27 2.02031 0.00031 0.01731 -0.00847 0.00238 2.02269 A28 2.02401 0.00046 0.00691 -0.00407 0.00088 2.02489 A29 2.16780 0.00216 0.00653 0.01659 0.02399 2.19179 A30 2.08705 -0.00253 -0.01200 -0.01086 -0.02238 2.06467 A31 2.30056 -0.01112 -0.05430 -0.07645 -0.14614 2.15441 A32 1.93329 0.00123 0.01131 -0.00546 -0.00513 1.92816 A33 1.74992 0.00788 0.03328 0.05877 0.09915 1.84908 A34 1.87214 0.00193 0.00056 -0.00229 -0.01615 1.85598 A35 1.70504 0.00337 0.03759 0.04208 0.09042 1.79546 A36 1.82399 0.00072 0.00747 0.03110 0.03348 1.85747 A37 1.88256 -0.00425 0.00509 -0.01399 0.00555 1.88811 A38 1.87331 -0.00126 0.00560 -0.00914 -0.00444 1.86887 A39 1.90310 -0.00181 0.00364 -0.00855 -0.00136 1.90174 A40 1.92026 0.00307 -0.01299 0.00319 -0.01632 1.90394 A41 1.99168 0.00223 0.00911 0.00857 0.01750 2.00918 A42 1.88155 -0.00067 -0.00383 0.00355 -0.00121 1.88034 A43 1.89346 -0.00139 -0.00201 0.00250 0.00421 1.89767 A44 1.93546 -0.00005 0.00761 -0.00460 0.00347 1.93893 A45 2.21012 -0.00738 -0.05419 -0.05940 -0.12906 2.08106 A46 1.83641 0.00438 0.01307 0.03923 0.05641 1.89282 A47 1.85927 0.00056 0.00241 -0.00090 -0.00130 1.85796 A48 1.83186 0.00107 -0.00041 0.03044 0.02510 1.85696 A49 1.74829 0.00345 0.04925 0.01743 0.07300 1.82129 A50 1.88174 -0.00119 0.00523 0.01425 0.02794 1.90968 D1 -1.00980 -0.00098 0.04152 -0.01389 0.02563 -0.98416 D2 3.13527 -0.00159 0.00174 -0.00457 -0.00111 3.13416 D3 0.89975 0.00256 -0.02006 0.04191 0.02695 0.92671 D4 2.23231 -0.00247 0.02380 -0.03926 -0.01873 2.21358 D5 0.09419 -0.00309 -0.01597 -0.02995 -0.04548 0.04872 D6 -2.14132 0.00107 -0.03777 0.01653 -0.01741 -2.15873 D7 0.04143 -0.00061 -0.00452 -0.00788 -0.01340 0.02803 D8 -2.99961 -0.00150 -0.01741 -0.02630 -0.04746 -3.04707 D9 3.07708 0.00071 0.01292 0.01725 0.03200 3.10907 D10 0.03604 -0.00018 0.00002 -0.00117 -0.00207 0.03397 D11 0.94590 -0.00104 -0.02044 0.00691 -0.01183 0.93407 D12 2.82617 0.00112 -0.01102 0.05350 0.05142 2.87759 D13 -1.67864 0.00625 0.04618 0.11244 0.14875 -1.52990 D14 3.04486 -0.00089 -0.00700 -0.00675 -0.01267 3.03219 D15 -1.35806 0.00126 0.00242 0.03985 0.05059 -1.30747 D16 0.42032 0.00639 0.05962 0.09878 0.14791 0.56823 D17 -1.08778 0.00354 0.00877 0.01773 0.02407 -1.06371 D18 0.79249 0.00569 0.01819 0.06433 0.08732 0.87981 D19 2.57086 0.01083 0.07539 0.12327 0.18465 2.75551 D20 -0.81089 -0.00242 0.00733 -0.04280 -0.03943 -0.85032 D21 1.48509 -0.01016 -0.05467 -0.11989 -0.16566 1.31942 D22 -2.78250 -0.00597 -0.00197 -0.09691 -0.10273 -2.88523 D23 1.18082 -0.00380 -0.02582 -0.03396 -0.05993 1.12089 D24 -2.80638 -0.01154 -0.08781 -0.11106 -0.18616 -2.99254 D25 -0.79078 -0.00735 -0.03512 -0.08808 -0.12323 -0.91401 D26 -2.98525 0.00192 -0.00076 0.00334 -0.00044 -2.98569 D27 -0.68927 -0.00581 -0.06275 -0.07375 -0.12667 -0.81594 D28 1.32632 -0.00163 -0.01006 -0.05077 -0.06373 1.26259 D29 -0.01764 -0.00046 -0.00485 -0.00117 -0.00481 -0.02245 D30 1.86584 0.00845 0.05709 0.06894 0.12976 1.99560 D31 -2.61717 0.01067 0.08255 0.10418 0.19179 -2.42538 D32 -1.85957 -0.00998 -0.07374 -0.07515 -0.15097 -2.01054 D33 0.02391 -0.00107 -0.01180 -0.00503 -0.01639 0.00752 D34 1.82409 0.00115 0.01366 0.03020 0.04563 1.86972 D35 2.65829 -0.01269 -0.08647 -0.11694 -0.20985 2.44844 D36 -1.74142 -0.00378 -0.02453 -0.04682 -0.07527 -1.81669 D37 0.05876 -0.00156 0.00094 -0.01159 -0.01325 0.04551 D38 -0.88788 -0.00049 0.01852 -0.01616 -0.00107 -0.88895 D39 -2.99267 0.00101 0.01303 -0.00002 0.01127 -2.98139 D40 1.07153 -0.00185 0.02315 -0.01630 0.00810 1.07962 D41 -2.76245 -0.00436 -0.02704 -0.06748 -0.09894 -2.86139 D42 1.41595 -0.00285 -0.03253 -0.05134 -0.08659 1.32935 D43 -0.80305 -0.00571 -0.02242 -0.06762 -0.08977 -0.89282 D44 1.70917 -0.00949 -0.05671 -0.11898 -0.17102 1.53815 D45 -0.39562 -0.00799 -0.06220 -0.10284 -0.15868 -0.55429 D46 -2.61461 -0.01085 -0.05208 -0.11912 -0.16185 -2.77646 D47 0.91989 0.00270 -0.01264 0.02802 0.01664 0.93654 D48 -2.31731 0.00382 0.00115 0.04719 0.05084 -2.26646 D49 3.10909 0.00052 -0.00757 0.00759 -0.00256 3.10653 D50 -0.12812 0.00164 0.00622 0.02676 0.03165 -0.09647 D51 -0.99745 -0.00076 0.02037 -0.01350 -0.00063 -0.99808 D52 2.04853 0.00036 0.03416 0.00568 0.03357 2.08210 D53 2.85811 0.01087 0.06793 0.13410 0.18582 3.04393 D54 -0.98305 -0.00114 -0.02937 -0.00711 -0.03382 -1.01687 D55 0.93565 0.00377 -0.00428 0.05347 0.05236 0.98802 D56 -1.44634 0.01098 0.07031 0.14006 0.19546 -1.25088 D57 0.99569 -0.00103 -0.02698 -0.00115 -0.02419 0.97150 D58 2.91440 0.00388 -0.00190 0.05943 0.06200 2.97639 D59 0.64091 0.00911 0.08780 0.12007 0.19386 0.83477 D60 3.08294 -0.00290 -0.00949 -0.02114 -0.02578 3.05715 D61 -1.28154 0.00201 0.01559 0.03943 0.06040 -1.22115 D62 2.36780 -0.01043 -0.09124 -0.12573 -0.19667 2.17113 D63 -0.09166 0.00127 0.00153 0.01166 0.00988 -0.08178 D64 -1.97415 -0.00122 -0.01951 -0.03678 -0.05664 -2.03079 D65 -0.12733 0.00355 0.01431 0.03233 0.04800 -0.07933 D66 -2.59192 0.01361 0.08696 0.12252 0.22132 -2.37060 D67 1.84716 0.00919 0.03246 0.09195 0.13029 1.97745 D68 2.48771 -0.01087 -0.07371 -0.10455 -0.18893 2.29879 D69 0.02312 -0.00082 -0.00107 -0.01435 -0.01561 0.00751 D70 -1.82098 -0.00523 -0.05557 -0.04492 -0.10663 -1.92761 D71 -1.99754 -0.00624 -0.02992 -0.04724 -0.08139 -2.07893 D72 1.82106 0.00382 0.04272 0.04295 0.09193 1.91299 D73 -0.02305 -0.00060 -0.01178 0.01238 0.00091 -0.02214 D74 2.17271 -0.00093 -0.01118 -0.00410 -0.01483 2.15788 D75 -1.94471 -0.00010 0.00524 -0.00460 0.00292 -1.94179 D76 0.12992 -0.00106 -0.00282 -0.00485 -0.00237 0.12755 D77 -0.11469 0.00026 0.00209 -0.00663 -0.00958 -0.12427 D78 -2.15234 0.00047 0.00493 0.00054 0.00507 -2.14727 D79 1.96585 -0.00098 -0.00259 -0.01364 -0.01823 1.94761 D80 -2.26942 0.00771 0.05758 0.08642 0.13116 -2.13826 D81 0.05487 0.00020 0.00009 0.01201 0.01532 0.07019 D82 1.95854 0.00282 0.01699 0.05127 0.07157 2.03011 Item Value Threshold Converged? Maximum Force 0.031075 0.000450 NO RMS Force 0.006146 0.000300 NO Maximum Displacement 0.510911 0.001800 NO RMS Displacement 0.134653 0.001200 NO Predicted change in Energy=-4.572576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697624 0.967808 0.933904 2 6 0 0.778985 1.274725 1.105263 3 6 0 1.344564 1.587699 -0.303099 4 6 0 0.514156 2.701058 -1.002659 5 6 0 -0.660626 3.162144 -0.114051 6 6 0 -1.425652 1.926311 0.337171 7 1 0 -1.086005 0.043104 1.338084 8 1 0 1.258596 0.414852 1.612575 9 1 0 2.364882 2.091159 -0.147253 10 1 0 1.252210 3.574603 -1.090847 11 1 0 -1.379897 3.833431 -0.612568 12 1 0 -2.500303 1.912823 0.208772 13 6 0 0.036515 3.733340 1.145797 14 8 0 -0.667875 4.390480 2.210401 15 6 0 -0.351802 3.706350 3.453532 16 6 0 0.933144 2.638794 1.819993 17 1 0 0.058303 4.460155 4.141923 18 1 0 -1.251802 3.185187 3.813762 19 8 0 0.690079 2.721080 3.203076 20 1 0 0.289912 2.596304 -2.058224 21 1 0 1.704173 0.768314 -0.912719 22 1 0 0.761037 4.563060 0.762615 23 1 0 2.024046 2.992440 1.699966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517872 0.000000 3 C 2.466774 1.549618 0.000000 4 C 2.867550 2.558885 1.555162 0.000000 5 C 2.432014 2.668625 2.556444 1.543483 0.000000 6 C 1.343445 2.423831 2.863338 2.481579 1.521890 7 H 1.081332 2.247061 3.314653 3.886427 3.466707 8 H 2.143163 1.107598 2.247836 3.552517 3.769916 9 H 3.436533 2.179548 1.148394 2.128117 3.209643 10 H 3.833647 3.215008 2.139360 1.146988 2.187052 11 H 3.326991 3.762804 3.544260 2.240955 1.102949 12 H 2.160676 3.458988 3.892393 3.343030 2.247094 13 C 2.869151 2.568597 2.900702 2.430969 1.549028 14 O 3.653082 3.608692 4.268861 3.817734 2.629056 15 C 3.737342 3.564526 4.634503 4.649530 3.622041 16 C 2.497349 1.547672 2.404494 2.854259 2.560181 17 H 4.802010 4.459558 5.446439 5.456093 4.507218 18 H 3.676611 3.887149 5.122659 5.152757 3.972120 19 O 3.185722 2.549641 3.742482 4.209461 3.608639 20 H 3.546837 3.463150 2.282550 1.084194 2.236852 21 H 3.036189 2.276989 1.082750 2.271504 3.458406 22 H 3.883667 3.306187 3.213880 2.577633 2.179962 23 H 3.477567 2.203268 2.539146 3.109478 3.244522 6 7 8 9 10 6 C 0.000000 7 H 2.159551 0.000000 8 H 3.334120 2.389706 0.000000 9 H 3.824917 4.278946 2.670369 0.000000 10 H 3.453556 4.882463 4.158432 2.080628 0.000000 11 H 2.131010 4.272938 4.857941 4.156369 2.687701 12 H 1.082378 2.602198 4.282978 4.881453 4.304867 13 C 2.461131 3.861978 3.567034 3.128903 2.550625 14 O 3.186745 4.453700 4.458060 4.476943 3.905204 15 C 3.746118 4.293430 4.100788 4.791124 4.820954 16 C 2.875816 3.323674 2.257180 2.493960 3.074172 17 H 4.806104 5.355493 4.919633 5.415671 5.439808 18 H 3.701578 4.003643 4.338442 5.474207 5.520590 19 O 3.649848 3.715405 2.858600 3.798220 4.413873 20 H 3.021583 4.466193 4.378566 2.865742 1.678959 21 H 3.563564 3.657476 2.588549 1.665051 2.848027 22 H 3.451819 4.916577 4.263523 3.083906 2.157225 23 H 3.859308 4.301390 2.690262 2.083434 2.953521 11 12 13 14 15 11 H 0.000000 12 H 2.370368 0.000000 13 C 2.260108 3.260022 0.000000 14 O 2.964192 3.674656 1.435750 0.000000 15 C 4.195986 4.285004 2.340333 1.453723 0.000000 16 C 3.562959 3.861558 1.567328 2.405012 2.336495 17 H 5.006635 5.339012 3.083101 2.064696 1.100133 18 H 4.475381 4.021644 3.013017 2.089131 1.100625 19 O 4.481213 4.449458 2.384159 2.369881 1.455679 20 H 2.531535 3.659470 3.409224 4.728380 5.658926 21 H 4.358501 4.499473 3.976173 5.338593 5.650065 22 H 2.647090 4.238730 1.166274 2.041484 3.035358 23 H 4.200228 4.884564 2.192331 3.075954 3.037979 16 17 18 19 20 16 C 0.000000 17 H 3.077997 0.000000 18 H 3.007931 1.857312 0.000000 19 O 1.406687 2.074839 2.087878 0.000000 20 H 3.931427 6.478380 6.099499 5.277971 0.000000 21 H 3.400133 6.472094 6.076075 4.667061 2.579508 22 H 2.202378 3.453136 3.906348 3.058394 3.470910 23 H 1.153056 3.461429 3.903391 2.027916 4.157900 21 22 23 21 H 0.000000 22 H 4.253981 0.000000 23 H 3.446039 2.222761 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 -0.887717 -0.626264 1.523155 2 6 0 -0.775141 -1.326421 0.181126 3 6 0 -1.941843 -0.811705 -0.699322 4 6 0 -1.949400 0.742165 -0.762249 5 6 0 -0.813522 1.340522 0.094541 6 6 0 -0.887766 0.716508 1.480631 7 1 0 -0.906877 -1.226917 2.422115 8 1 0 -0.778800 -2.420182 0.355619 9 1 0 -1.697968 -1.109041 -1.781414 10 1 0 -1.717417 0.969927 -1.862199 11 1 0 -0.859256 2.435230 0.221112 12 1 0 -0.877083 1.373830 2.340489 13 6 0 0.473378 0.789443 -0.568547 14 8 0 1.797008 1.179912 -0.172423 15 6 0 2.541904 -0.021487 0.166811 16 6 0 0.459164 -0.777809 -0.574390 17 1 0 3.443294 -0.031617 -0.463813 18 1 0 2.730222 -0.031282 1.251162 19 8 0 1.745106 -1.189389 -0.179771 20 1 0 -2.900420 1.259795 -0.706611 21 1 0 -2.896878 -1.318980 -0.645221 22 1 0 0.426995 1.123825 -1.684895 23 1 0 0.382937 -1.098492 -1.679329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9878435 1.1064925 1.0016146 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 384.3815868920 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999327 -0.016598 -0.032662 0.002046 Ang= -4.21 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) = -0.794918898282E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9979 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 -0.004345260 0.005862840 0.002512467 2 6 -0.016827582 -0.006228730 -0.007298516 3 6 0.025961144 0.024222303 0.000996628 4 6 0.023976901 0.018873911 0.003122846 5 6 -0.016552681 -0.018445055 0.014533658 6 6 0.000610958 -0.003580943 0.003437431 7 1 0.000775767 0.000567038 -0.001618240 8 1 0.005958763 0.006022121 0.000263702 9 1 -0.007182925 -0.007769241 0.001050185 10 1 -0.009978172 -0.005686582 0.000121489 11 1 0.006175762 0.007374690 -0.000346628 12 1 0.002078467 -0.001322663 -0.002047006 13 6 0.033775563 0.023983648 -0.013210694 14 8 -0.001324109 -0.015886983 -0.000490794 15 6 -0.002767824 -0.002525544 -0.003392650 16 6 0.022728317 0.014310207 -0.017566342 17 1 0.000710962 -0.001113743 -0.001041152 18 1 0.001452467 -0.000320915 -0.001925341 19 8 -0.014105470 0.002542817 0.013430743 20 1 -0.009094223 -0.014263656 -0.001384841 21 1 -0.015607645 -0.010166718 -0.003201095 22 1 -0.015536745 -0.008465410 0.007850838 23 1 -0.010882433 -0.007983393 0.006203310 ------------------------------------------------------------------- Cartesian Forces: Max 0.033775563 RMS 0.011258914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018253796 RMS 0.003988681 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.37D-02 DEPred=-4.57D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-01 DXNew= 2.4000D+00 2.8783D+00 Trust test= 9.56D-01 RLast= 9.59D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00658 0.00720 0.00771 0.01165 Eigenvalues --- 0.01370 0.01429 0.02064 0.02799 0.03166 Eigenvalues --- 0.03789 0.03880 0.04435 0.04640 0.04912 Eigenvalues --- 0.05005 0.05330 0.05375 0.06273 0.06351 Eigenvalues --- 0.07415 0.07525 0.07789 0.07857 0.08800 Eigenvalues --- 0.09017 0.09473 0.09826 0.10011 0.10727 Eigenvalues --- 0.11726 0.12071 0.12541 0.15645 0.15915 Eigenvalues --- 0.16305 0.16953 0.17505 0.18585 0.20511 Eigenvalues --- 0.22280 0.22452 0.24789 0.25202 0.26040 Eigenvalues --- 0.27155 0.29829 0.30966 0.31535 0.31543 Eigenvalues --- 0.33298 0.33574 0.33725 0.33782 0.34654 Eigenvalues --- 0.36837 0.37202 0.37230 0.37262 0.37339 Eigenvalues --- 0.38544 0.40299 0.51375 RFO step: Lambda=-2.74313499D-02 EMin= 3.53125272D-03 Quartic linear search produced a step of 0.87878. Iteration 1 RMS(Cart)= 0.15065761 RMS(Int)= 0.02058901 Iteration 2 RMS(Cart)= 0.02660165 RMS(Int)= 0.00908542 Iteration 3 RMS(Cart)= 0.00064611 RMS(Int)= 0.00906773 Iteration 4 RMS(Cart)= 0.00000682 RMS(Int)= 0.00906772 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00906772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86836 -0.00224 0.01779 -0.01945 -0.00203 2.86633 R2 2.53874 -0.01205 0.01570 -0.03257 -0.01678 2.52196 R3 2.04342 -0.00137 0.00245 -0.00360 -0.00115 2.04227 R4 2.92835 0.00035 0.02060 -0.04595 -0.02843 2.89993 R5 2.09306 -0.00197 -0.00890 -0.01052 -0.01942 2.07364 R6 2.92468 0.00072 0.03810 -0.03222 0.00448 2.92916 R7 2.93883 -0.00387 0.00524 -0.03224 -0.03278 2.90605 R8 2.17015 -0.00965 -0.00373 -0.04476 -0.04849 2.12166 R9 2.04610 0.00431 0.01563 0.00859 0.02422 2.07032 R10 2.91676 0.00335 0.04926 -0.04903 -0.00077 2.91598 R11 2.16749 -0.01076 -0.00687 -0.04673 -0.05360 2.11389 R12 2.04883 0.00461 0.01409 0.00695 0.02104 2.06987 R13 2.87596 -0.00314 0.00315 -0.02186 -0.01829 2.85767 R14 2.08427 0.00062 0.00762 -0.00523 0.00239 2.08666 R15 2.92724 -0.00245 0.02771 -0.04852 -0.01550 2.91174 R16 2.04540 -0.00180 0.00388 -0.00564 -0.00176 2.04364 R17 2.71317 -0.00758 -0.00081 -0.03497 -0.02905 2.68413 R18 2.96182 -0.00634 0.03851 -0.04581 0.01556 2.97738 R19 2.20394 -0.01825 -0.00419 -0.06943 -0.07363 2.13031 R20 2.74714 -0.00336 -0.00536 -0.00998 -0.02786 2.71928 R21 2.07895 -0.00115 -0.00284 -0.00022 -0.00306 2.07589 R22 2.07988 -0.00167 -0.00403 -0.00214 -0.00618 2.07370 R23 2.75083 -0.00505 0.00518 -0.02322 -0.03315 2.71769 R24 2.65825 0.01177 -0.07455 0.14741 0.07500 2.73326 R25 2.17896 -0.01339 -0.00419 -0.04971 -0.05390 2.12506 A1 2.01868 0.00167 0.00984 -0.01238 -0.00515 2.01353 A2 2.07159 -0.00083 -0.01979 0.01185 -0.00753 2.06406 A3 2.19138 -0.00080 0.01285 0.00092 0.01419 2.20557 A4 1.86847 0.00066 -0.01387 0.02088 0.00831 1.87677 A5 1.89228 0.00043 -0.00791 0.00726 0.00120 1.89348 A6 1.90419 -0.00197 -0.03157 0.00986 -0.02391 1.88028 A7 1.99877 -0.00093 0.03025 -0.02071 0.00396 2.00273 A8 1.77762 0.00339 0.01957 0.01889 0.04694 1.82456 A9 2.01483 -0.00145 0.00254 -0.03158 -0.03496 1.97987 A10 1.93749 -0.00231 0.03185 -0.02950 -0.00040 1.93709 A11 1.86448 0.00079 0.10546 -0.02666 0.07820 1.94268 A12 2.07155 -0.00330 -0.12078 -0.00723 -0.13871 1.93284 A13 1.79426 0.00338 -0.00548 0.06634 0.05263 1.84688 A14 2.05539 0.00081 -0.00125 -0.02764 -0.05765 1.99774 A15 1.68413 0.00306 0.04676 0.05531 0.11624 1.80037 A16 1.94047 -0.00071 -0.02446 0.00854 -0.01406 1.92641 A17 1.80928 0.00219 0.04089 0.03548 0.07334 1.88263 A18 2.07057 -0.00194 -0.01225 -0.04352 -0.07993 1.99064 A19 1.88232 0.00037 0.09272 -0.03397 0.05652 1.93884 A20 2.01745 -0.00159 -0.06525 -0.01107 -0.09452 1.92294 A21 1.70300 0.00318 0.02759 0.05799 0.09555 1.79854 A22 1.88674 -0.00030 0.00257 0.00115 0.00088 1.88763 A23 2.00199 -0.00072 -0.01362 -0.00755 -0.02696 1.97503 A24 1.80889 0.00141 0.01171 0.00516 0.02802 1.83691 A25 1.87593 0.00059 -0.00303 0.01424 0.01438 1.89031 A26 1.85931 0.00039 0.00159 0.02070 0.02393 1.88324 A27 2.02269 -0.00127 0.00209 -0.03061 -0.03614 1.98655 A28 2.02489 -0.00026 0.00077 -0.01595 -0.01681 2.00808 A29 2.19179 -0.00011 0.02108 -0.00107 0.02051 2.21230 A30 2.06467 0.00040 -0.01967 0.01721 -0.00221 2.06246 A31 2.15441 -0.00813 -0.12843 -0.06365 -0.21326 1.94115 A32 1.92816 0.00016 -0.00451 -0.00171 -0.02045 1.90771 A33 1.84908 0.00469 0.08713 0.03283 0.12388 1.97295 A34 1.85598 0.00087 -0.01419 0.00581 -0.03097 1.82501 A35 1.79546 0.00200 0.07946 -0.00159 0.09098 1.88644 A36 1.85747 0.00192 0.02943 0.04541 0.06739 1.92486 A37 1.88811 0.00253 0.00488 0.03645 0.06405 1.95216 A38 1.86887 0.00041 -0.00390 0.00862 0.00327 1.87215 A39 1.90174 -0.00099 -0.00120 -0.00043 0.00402 1.90576 A40 1.90394 0.00161 -0.01435 -0.00401 -0.02857 1.87537 A41 2.00918 0.00138 0.01537 0.00674 0.02193 2.03111 A42 1.88034 -0.00086 -0.00106 -0.00431 -0.00766 1.87268 A43 1.89767 -0.00144 0.00370 -0.00697 0.00326 1.90093 A44 1.93893 -0.00145 0.00305 -0.01569 -0.01250 1.92643 A45 2.08106 -0.00382 -0.11342 -0.02419 -0.15994 1.92112 A46 1.89282 0.00217 0.04957 0.01538 0.06788 1.96069 A47 1.85796 -0.00046 -0.00114 -0.01266 -0.01661 1.84135 A48 1.85696 0.00209 0.02206 0.03940 0.05431 1.91127 A49 1.82129 0.00232 0.06415 0.00697 0.07770 1.89899 A50 1.90968 -0.00445 0.02455 -0.02618 0.00945 1.91913 D1 -0.98416 -0.00146 0.02253 -0.01500 0.00486 -0.97931 D2 3.13416 -0.00099 -0.00098 -0.00697 -0.00581 3.12835 D3 0.92671 0.00186 0.02369 0.02107 0.05178 0.97849 D4 2.21358 -0.00219 -0.01646 -0.02214 -0.04319 2.17039 D5 0.04872 -0.00173 -0.03996 -0.01411 -0.05386 -0.00514 D6 -2.15873 0.00113 -0.01530 0.01392 0.00374 -2.15500 D7 0.02803 -0.00075 -0.01177 -0.00971 -0.02312 0.00491 D8 -3.04707 -0.00126 -0.04171 -0.01372 -0.06061 -3.10768 D9 3.10907 0.00005 0.02812 -0.00165 0.02857 3.13764 D10 0.03397 -0.00045 -0.00182 -0.00567 -0.00892 0.02505 D11 0.93407 -0.00066 -0.01040 0.00848 0.00092 0.93499 D12 2.87759 0.00262 0.04519 0.05805 0.10957 2.98716 D13 -1.52990 0.00533 0.13072 0.10529 0.22593 -1.30397 D14 3.03219 -0.00023 -0.01113 0.01953 0.01088 3.04307 D15 -1.30747 0.00305 0.04445 0.06911 0.11953 -1.18794 D16 0.56823 0.00576 0.12998 0.11635 0.23589 0.80412 D17 -1.06371 -0.00018 0.02115 -0.01836 0.00338 -1.06034 D18 0.87981 0.00310 0.07674 0.03121 0.11203 0.99184 D19 2.75551 0.00581 0.16226 0.07845 0.22838 2.98389 D20 -0.85032 -0.00177 -0.03465 -0.02795 -0.06709 -0.91742 D21 1.31942 -0.00703 -0.14558 -0.08130 -0.21127 1.10816 D22 -2.88523 -0.00478 -0.09028 -0.07603 -0.17077 -3.05600 D23 1.12089 -0.00020 -0.05267 0.00796 -0.04545 1.07544 D24 -2.99254 -0.00546 -0.16359 -0.04539 -0.18963 3.10101 D25 -0.91401 -0.00321 -0.10829 -0.04012 -0.14913 -1.06314 D26 -2.98569 0.00024 -0.00038 -0.02276 -0.02784 -3.01353 D27 -0.81594 -0.00502 -0.11131 -0.07611 -0.17202 -0.98796 D28 1.26259 -0.00277 -0.05601 -0.07084 -0.13152 1.13107 D29 -0.02245 0.00041 -0.00423 0.01257 0.00983 -0.01262 D30 1.99560 0.00172 0.11403 -0.00373 0.11291 2.10851 D31 -2.42538 0.00618 0.16854 0.07127 0.23703 -2.18835 D32 -2.01054 -0.00129 -0.13267 0.02104 -0.11178 -2.12232 D33 0.00752 0.00002 -0.01441 0.00473 -0.00871 -0.00119 D34 1.86972 0.00448 0.04010 0.07974 0.11542 1.98514 D35 2.44844 -0.00727 -0.18441 -0.07447 -0.25763 2.19081 D36 -1.81669 -0.00596 -0.06615 -0.09078 -0.15455 -1.97124 D37 0.04551 -0.00150 -0.01164 -0.01577 -0.03043 0.01509 D38 -0.88895 -0.00072 -0.00094 -0.02633 -0.03117 -0.92012 D39 -2.98139 -0.00079 0.00991 -0.04046 -0.03289 -3.01428 D40 1.07962 0.00024 0.00711 -0.00021 0.00964 1.08926 D41 -2.86139 -0.00318 -0.08695 -0.05397 -0.14619 -3.00758 D42 1.32935 -0.00325 -0.07610 -0.06810 -0.14791 1.18144 D43 -0.89282 -0.00222 -0.07889 -0.02786 -0.10538 -0.99820 D44 1.53815 -0.00647 -0.15029 -0.09825 -0.24432 1.29383 D45 -0.55429 -0.00654 -0.13944 -0.11237 -0.24604 -0.80033 D46 -2.77646 -0.00552 -0.14223 -0.07213 -0.20351 -2.97997 D47 0.93654 0.00130 0.01463 0.01613 0.03302 0.96956 D48 -2.26646 0.00175 0.04468 0.01922 0.06807 -2.19839 D49 3.10653 0.00060 -0.00225 0.01636 0.00957 3.11610 D50 -0.09647 0.00105 0.02781 0.01945 0.04462 -0.05185 D51 -0.99808 -0.00035 -0.00055 0.00016 -0.01113 -1.00922 D52 2.08210 0.00010 0.02950 0.00325 0.02392 2.10602 D53 3.04393 0.00473 0.16329 0.04352 0.17835 -3.06091 D54 -1.01687 -0.00166 -0.02972 -0.01137 -0.03776 -1.05463 D55 0.98802 0.00322 0.04601 0.05896 0.10836 1.09638 D56 -1.25088 0.00515 0.17176 0.05525 0.20238 -1.04850 D57 0.97150 -0.00124 -0.02125 0.00036 -0.01372 0.95778 D58 2.97639 0.00365 0.05448 0.07069 0.13240 3.10879 D59 0.83477 0.00539 0.17036 0.06952 0.21510 1.04986 D60 3.05715 -0.00099 -0.02266 0.01463 -0.00101 3.05614 D61 -1.22115 0.00389 0.05308 0.08496 0.14511 -1.07603 D62 2.17113 -0.00509 -0.17283 -0.04990 -0.18963 1.98151 D63 -0.08178 0.00115 0.00868 0.00453 0.00627 -0.07551 D64 -2.03079 -0.00210 -0.04977 -0.04704 -0.09543 -2.12621 D65 -0.07933 0.00274 0.04218 0.01883 0.05970 -0.01963 D66 -2.37060 0.00911 0.19449 0.07148 0.27615 -2.09445 D67 1.97745 0.00580 0.11450 0.05216 0.17020 2.14766 D68 2.29879 -0.00730 -0.16603 -0.06309 -0.23868 2.06011 D69 0.00751 -0.00093 -0.01372 -0.01045 -0.02222 -0.01471 D70 -1.92761 -0.00424 -0.09371 -0.02976 -0.12817 -2.05579 D71 -2.07893 -0.00390 -0.07152 -0.04371 -0.11998 -2.19891 D72 1.91299 0.00247 0.08079 0.00893 0.09647 2.00946 D73 -0.02214 -0.00084 0.00080 -0.01038 -0.00947 -0.03162 D74 2.15788 -0.00066 -0.01304 0.00128 -0.01011 2.14777 D75 -1.94179 0.00068 0.00256 0.01475 0.02162 -1.92018 D76 0.12755 -0.00070 -0.00209 0.00377 0.01148 0.13903 D77 -0.12427 0.00066 -0.00842 -0.00573 -0.02202 -0.14630 D78 -2.14727 -0.00021 0.00445 -0.01148 -0.00741 -2.15468 D79 1.94761 -0.00045 -0.01602 -0.01260 -0.03157 1.91604 D80 -2.13826 0.00561 0.11526 0.06303 0.15884 -1.97942 D81 0.07019 0.00019 0.01346 0.01075 0.02874 0.09893 D82 2.03011 0.00332 0.06289 0.05264 0.11820 2.14831 Item Value Threshold Converged? Maximum Force 0.018254 0.000450 NO RMS Force 0.003989 0.000300 NO Maximum Displacement 0.657866 0.001800 NO RMS Displacement 0.168567 0.001200 NO Predicted change in Energy=-3.192179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620203 1.103900 1.062082 2 6 0 0.872198 1.370251 1.111801 3 6 0 1.349376 1.597856 -0.328830 4 6 0 0.519021 2.693873 -1.017404 5 6 0 -0.564167 3.229817 -0.057956 6 6 0 -1.350633 2.051156 0.470269 7 1 0 -0.992039 0.190654 1.504442 8 1 0 1.357905 0.533688 1.629842 9 1 0 2.412527 1.957841 -0.354387 10 1 0 1.218526 3.508837 -1.330212 11 1 0 -1.268845 3.926976 -0.544456 12 1 0 -2.426339 2.064382 0.359778 13 6 0 0.209865 3.849549 1.121429 14 8 0 -0.674574 4.292767 2.140645 15 6 0 -0.526406 3.525775 3.349131 16 6 0 1.084838 2.736387 1.812579 17 1 0 -0.289824 4.232013 4.156591 18 1 0 -1.418109 2.902451 3.492394 19 8 0 0.617660 2.670964 3.179866 20 1 0 0.064418 2.381403 -1.963684 21 1 0 1.393719 0.650423 -0.877163 22 1 0 0.856285 4.721041 0.815695 23 1 0 2.163817 3.053215 1.812962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516798 0.000000 3 C 2.461275 1.534575 0.000000 4 C 2.854840 2.531842 1.537815 0.000000 5 C 2.403570 2.624778 2.529489 1.543072 0.000000 6 C 1.334565 2.411674 2.852032 2.474239 1.512214 7 H 1.080723 2.240757 3.289882 3.861232 3.443932 8 H 2.135511 1.097322 2.229108 3.518244 3.716468 9 H 3.454425 2.206260 1.122734 2.136984 3.250616 10 H 3.858460 3.264493 2.161420 1.118625 2.207822 11 H 3.312319 3.723451 3.510894 2.222766 1.104212 12 H 2.162842 3.453651 3.866246 3.311803 2.236163 13 C 2.868993 2.566260 2.910645 2.450667 1.540825 14 O 3.366768 3.462964 4.178185 3.735560 2.444566 15 C 3.332397 3.407055 4.556625 4.566356 3.420126 16 C 2.476979 1.550043 2.439645 2.886306 2.541966 17 H 4.412508 4.337133 5.453876 5.458052 4.340745 18 H 3.126956 3.641479 4.895171 4.912663 3.666248 19 O 2.910842 2.456326 3.741380 4.198492 3.491780 20 H 3.354994 3.336697 2.222119 1.095330 2.178698 21 H 2.832348 2.178558 1.095566 2.227207 3.340313 22 H 3.914643 3.363885 3.362642 2.753799 2.237119 23 H 3.480576 2.234339 2.714526 3.293243 3.312615 6 7 8 9 10 6 C 0.000000 7 H 2.158604 0.000000 8 H 3.314136 2.378158 0.000000 9 H 3.853587 4.262542 2.660377 0.000000 10 H 3.459355 4.892054 4.199150 2.187113 0.000000 11 H 2.134257 4.270211 4.810591 4.179248 2.641829 12 H 1.081447 2.622657 4.275114 4.892444 4.269374 13 C 2.468477 3.870242 3.545619 3.257040 2.672830 14 O 2.876114 4.163276 4.303785 4.605134 4.030536 15 C 3.337918 3.839625 3.931815 4.981144 4.994129 16 C 2.864063 3.299867 2.227070 2.657938 3.239087 17 H 4.412530 4.884627 4.772534 5.729178 5.736123 18 H 3.140462 3.389296 4.097120 5.510335 5.529654 19 O 3.405915 3.398546 2.741986 4.027535 4.626432 20 H 2.834706 4.235963 4.242711 2.877996 1.733309 21 H 3.362899 3.402244 2.509977 1.737990 2.899393 22 H 3.481105 4.941161 4.295158 3.380274 2.491098 23 H 3.893366 4.271868 2.651611 2.441127 3.313715 11 12 13 14 15 11 H 0.000000 12 H 2.372064 0.000000 13 C 2.228845 3.273607 0.000000 14 O 2.774298 3.347517 1.420379 0.000000 15 C 3.983992 3.831664 2.368456 1.438982 0.000000 16 C 3.537363 3.858833 1.575562 2.371809 2.362252 17 H 4.811587 4.866119 3.099706 2.053232 1.098515 18 H 4.167504 3.395905 3.027998 2.076788 1.097356 19 O 4.359706 4.193658 2.406766 2.319502 1.438137 20 H 2.486080 3.420943 3.419727 4.587477 5.466687 21 H 4.235061 4.257011 3.953516 5.162526 5.460412 22 H 2.645132 4.247507 1.127312 2.069406 3.123907 23 H 4.254884 4.915187 2.220426 3.114535 3.133756 16 17 18 19 20 16 C 0.000000 17 H 3.101771 0.000000 18 H 3.018957 1.865990 0.000000 19 O 1.446378 2.052898 2.072586 0.000000 20 H 3.927778 6.403750 5.677867 5.181316 0.000000 21 H 3.417802 6.403186 5.663130 4.598298 2.438004 22 H 2.232681 3.565713 3.955358 3.138322 3.718320 23 H 1.124533 3.592008 3.958966 2.098844 4.372855 21 22 23 21 H 0.000000 22 H 4.441232 0.000000 23 H 3.688256 2.342184 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 -0.601433 -0.656799 1.479792 2 6 0 -0.730434 -1.316051 0.119859 3 6 0 -2.015454 -0.786367 -0.530588 4 6 0 -2.028043 0.751233 -0.553023 5 6 0 -0.747919 1.308621 0.103996 6 6 0 -0.606950 0.677727 1.471070 7 1 0 -0.507496 -1.291608 2.349364 8 1 0 -0.699591 -2.404406 0.256420 9 1 0 -2.092569 -1.108741 -1.603276 10 1 0 -2.108066 1.078254 -1.619782 11 1 0 -0.765950 2.405647 0.228465 12 1 0 -0.497182 1.330925 2.325945 13 6 0 0.412149 0.800902 -0.773845 14 8 0 1.670426 1.156427 -0.219030 15 6 0 2.410388 0.000886 0.214386 16 6 0 0.411639 -0.774656 -0.777467 17 1 0 3.374751 0.015161 -0.311480 18 1 0 2.453164 -0.009684 1.310857 19 8 0 1.695218 -1.162884 -0.235514 20 1 0 -2.915066 1.197256 -0.090420 21 1 0 -2.899428 -1.240609 -0.069588 22 1 0 0.371475 1.194201 -1.829540 23 1 0 0.337155 -1.147723 -1.835695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0335438 1.1734637 1.0594662 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 388.1864232330 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999287 -0.008558 -0.036721 -0.001702 Ang= -4.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106678333495 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9972 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 -0.000803543 -0.007064474 0.002871808 2 6 -0.010758746 0.003617127 0.003163130 3 6 0.019230646 0.002395199 -0.007803522 4 6 0.004927428 0.007902461 -0.008296521 5 6 -0.005831671 -0.002232652 -0.000846435 6 6 -0.006667296 0.000273908 -0.001190485 7 1 -0.000214778 0.000788511 -0.000331927 8 1 0.008548492 0.000025976 0.001676360 9 1 -0.003269330 -0.005376647 0.004168495 10 1 -0.005271385 -0.000815686 0.001924337 11 1 0.003854992 0.006392841 -0.001059112 12 1 0.001162176 -0.001365925 -0.000138694 13 6 0.017286408 -0.004244473 0.001589087 14 8 -0.008628798 0.012010395 0.005559051 15 6 0.003731632 -0.001602418 -0.004106615 16 6 0.003527544 0.006141637 0.000025470 17 1 -0.000952193 0.000420988 0.001032179 18 1 -0.000659005 -0.000084862 -0.000626436 19 8 0.007495991 0.001273857 -0.004301657 20 1 -0.002253907 -0.006397027 -0.001130845 21 1 -0.005764066 -0.002039377 -0.003390329 22 1 -0.010468152 -0.003945790 0.003452828 23 1 -0.008222439 -0.006073570 0.007759833 ------------------------------------------------------------------- Cartesian Forces: Max 0.019230646 RMS 0.005686139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009989427 RMS 0.002636642 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.72D-02 DEPred=-3.19D-02 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 4.0363D+00 3.6836D+00 Trust test= 8.52D-01 RLast= 1.23D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00670 0.00725 0.00779 0.01172 Eigenvalues --- 0.01409 0.01664 0.02546 0.03031 0.03674 Eigenvalues --- 0.04136 0.04253 0.04316 0.04714 0.04948 Eigenvalues --- 0.05077 0.05103 0.05582 0.06487 0.06513 Eigenvalues --- 0.07620 0.07692 0.07866 0.08081 0.08476 Eigenvalues --- 0.08577 0.08725 0.08959 0.09948 0.10317 Eigenvalues --- 0.11488 0.11830 0.12432 0.15682 0.15974 Eigenvalues --- 0.16133 0.16279 0.17371 0.18397 0.20910 Eigenvalues --- 0.22095 0.22522 0.24748 0.24927 0.26009 Eigenvalues --- 0.27195 0.29721 0.31009 0.31535 0.31684 Eigenvalues --- 0.32972 0.33571 0.33725 0.33821 0.34221 Eigenvalues --- 0.36494 0.37175 0.37230 0.37261 0.37290 Eigenvalues --- 0.38517 0.40338 0.51377 RFO step: Lambda=-9.11952598D-03 EMin= 3.59208247D-03 Quartic linear search produced a step of 0.08954. Iteration 1 RMS(Cart)= 0.03439635 RMS(Int)= 0.00131870 Iteration 2 RMS(Cart)= 0.00113215 RMS(Int)= 0.00067403 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00067403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86633 0.00330 -0.00018 0.01216 0.01208 2.87841 R2 2.52196 0.00282 -0.00150 0.00732 0.00580 2.52776 R3 2.04227 -0.00073 -0.00010 -0.00265 -0.00275 2.03952 R4 2.89993 0.00929 -0.00255 0.03484 0.03239 2.93231 R5 2.07364 0.00456 -0.00174 0.01436 0.01262 2.08626 R6 2.92916 0.00422 0.00040 0.00446 0.00472 2.93388 R7 2.90605 0.00528 -0.00294 0.01570 0.01277 2.91882 R8 2.12166 -0.00491 -0.00434 -0.01632 -0.02066 2.10100 R9 2.07032 0.00323 0.00217 0.00765 0.00982 2.08014 R10 2.91598 0.00610 -0.00007 0.01723 0.01706 2.93305 R11 2.11389 -0.00443 -0.00480 -0.01484 -0.01964 2.09426 R12 2.06987 0.00374 0.00188 0.00947 0.01135 2.08123 R13 2.85767 0.00438 -0.00164 0.02689 0.02513 2.88280 R14 2.08666 0.00204 0.00021 0.00555 0.00576 2.09242 R15 2.91174 0.00768 -0.00139 0.02236 0.02113 2.93286 R16 2.04364 -0.00116 -0.00016 -0.00425 -0.00441 2.03923 R17 2.68413 0.00851 -0.00260 0.04413 0.04188 2.72601 R18 2.97738 0.00124 0.00139 -0.01397 -0.01175 2.96563 R19 2.13031 -0.00999 -0.00659 -0.03306 -0.03965 2.09066 R20 2.71928 -0.00031 -0.00249 -0.00574 -0.00882 2.71046 R21 2.07589 0.00082 -0.00027 0.00282 0.00254 2.07844 R22 2.07370 0.00050 -0.00055 0.00179 0.00124 2.07494 R23 2.71769 0.00161 -0.00297 0.00235 -0.00134 2.71634 R24 2.73326 -0.00745 0.00672 -0.03152 -0.02473 2.70852 R25 2.12506 -0.00960 -0.00483 -0.03054 -0.03537 2.08969 A1 2.01353 -0.00013 -0.00046 -0.00845 -0.00898 2.00455 A2 2.06406 0.00056 -0.00067 0.01042 0.00970 2.07376 A3 2.20557 -0.00043 0.00127 -0.00192 -0.00069 2.20488 A4 1.87677 0.00056 0.00074 0.00370 0.00419 1.88096 A5 1.89348 0.00095 0.00011 0.03570 0.03624 1.92972 A6 1.88028 0.00047 -0.00214 0.01262 0.01020 1.89048 A7 2.00273 -0.00217 0.00035 -0.03468 -0.03482 1.96791 A8 1.82456 0.00208 0.00420 0.01917 0.02390 1.84846 A9 1.97987 -0.00165 -0.00313 -0.03364 -0.03739 1.94247 A10 1.93709 -0.00263 -0.00004 -0.02112 -0.02150 1.91559 A11 1.94268 -0.00255 0.00700 -0.02265 -0.01575 1.92693 A12 1.93284 0.00208 -0.01242 0.00842 -0.00748 1.92536 A13 1.84688 0.00412 0.00471 0.06282 0.06764 1.91452 A14 1.99774 -0.00143 -0.00516 -0.04672 -0.05449 1.94326 A15 1.80037 0.00061 0.01041 0.02440 0.03668 1.83705 A16 1.92641 0.00016 -0.00126 0.00213 0.00104 1.92745 A17 1.88263 0.00120 0.00657 0.03541 0.04216 1.92479 A18 1.99064 -0.00160 -0.00716 -0.04185 -0.05070 1.93994 A19 1.93884 -0.00229 0.00506 -0.02352 -0.01917 1.91967 A20 1.92294 0.00105 -0.00846 0.00030 -0.01029 1.91265 A21 1.79854 0.00144 0.00856 0.02899 0.03891 1.83745 A22 1.88763 0.00015 0.00008 -0.00863 -0.00887 1.87876 A23 1.97503 -0.00158 -0.00241 -0.01908 -0.02197 1.95306 A24 1.83691 0.00149 0.00251 0.01128 0.01429 1.85120 A25 1.89031 0.00170 0.00129 0.04399 0.04579 1.93610 A26 1.88324 -0.00053 0.00214 0.00702 0.00940 1.89264 A27 1.98655 -0.00120 -0.00324 -0.03421 -0.03826 1.94829 A28 2.00808 -0.00066 -0.00151 -0.00752 -0.00928 1.99880 A29 2.21230 -0.00078 0.00184 -0.00686 -0.00495 2.20735 A30 2.06246 0.00144 -0.00020 0.01457 0.01444 2.07691 A31 1.94115 0.00049 -0.01910 0.01575 -0.00447 1.93668 A32 1.90771 -0.00025 -0.00183 0.00130 -0.00132 1.90639 A33 1.97295 -0.00090 0.01109 -0.01460 -0.00389 1.96906 A34 1.82501 0.00213 -0.00277 0.01128 0.00727 1.83229 A35 1.88644 -0.00302 0.00815 -0.04271 -0.03407 1.85237 A36 1.92486 0.00180 0.00603 0.03127 0.03701 1.96187 A37 1.95216 -0.00724 0.00574 -0.03586 -0.02903 1.92314 A38 1.87215 -0.00100 0.00029 0.00041 0.00040 1.87254 A39 1.90576 -0.00154 0.00036 -0.00927 -0.00841 1.89735 A40 1.87537 0.00421 -0.00256 0.01581 0.01260 1.88797 A41 2.03111 -0.00029 0.00196 -0.00677 -0.00483 2.02627 A42 1.87268 -0.00003 -0.00069 0.00268 0.00190 1.87458 A43 1.90093 -0.00088 0.00029 -0.00064 -0.00001 1.90093 A44 1.92643 -0.00020 -0.00112 -0.00580 -0.00694 1.91949 A45 1.92112 0.00108 -0.01432 0.02183 0.00619 1.92732 A46 1.96069 -0.00057 0.00608 -0.00615 -0.00050 1.96019 A47 1.84135 0.00039 -0.00149 0.00203 0.00029 1.84164 A48 1.91127 0.00262 0.00486 0.04250 0.04706 1.95833 A49 1.89899 -0.00329 0.00696 -0.05441 -0.04694 1.85206 A50 1.91913 0.00049 0.00085 0.00186 0.00301 1.92214 D1 -0.97931 -0.00182 0.00043 -0.01795 -0.01771 -0.99702 D2 3.12835 -0.00010 -0.00052 0.00011 -0.00018 3.12817 D3 0.97849 0.00105 0.00464 0.01181 0.01698 0.99548 D4 2.17039 -0.00158 -0.00387 -0.02353 -0.02777 2.14261 D5 -0.00514 0.00014 -0.00482 -0.00547 -0.01025 -0.01538 D6 -2.15500 0.00130 0.00033 0.00623 0.00692 -2.14808 D7 0.00491 0.00007 -0.00207 -0.00670 -0.00890 -0.00399 D8 -3.10768 0.00015 -0.00543 -0.01485 -0.02054 -3.12822 D9 3.13764 -0.00019 0.00256 -0.00053 0.00210 3.13974 D10 0.02505 -0.00011 -0.00080 -0.00868 -0.00954 0.01551 D11 0.93499 0.00103 0.00008 0.01675 0.01715 0.95214 D12 2.98716 0.00286 0.00981 0.06721 0.07753 3.06469 D13 -1.30397 0.00335 0.02023 0.08876 0.10861 -1.19536 D14 3.04307 0.00124 0.00097 0.04267 0.04368 3.08676 D15 -1.18794 0.00308 0.01070 0.09312 0.10406 -1.08387 D16 0.80412 0.00357 0.02112 0.11467 0.13514 0.93926 D17 -1.06034 -0.00070 0.00030 -0.00802 -0.00781 -1.06815 D18 0.99184 0.00113 0.01003 0.04244 0.05257 1.04441 D19 2.98389 0.00162 0.02045 0.06399 0.08365 3.06754 D20 -0.91742 -0.00066 -0.00601 -0.01223 -0.01853 -0.93594 D21 1.10816 0.00033 -0.01892 -0.00024 -0.01862 1.08954 D22 -3.05600 -0.00350 -0.01529 -0.05850 -0.07418 -3.13017 D23 1.07544 0.00114 -0.00407 0.00632 0.00243 1.07787 D24 3.10101 0.00213 -0.01698 0.01831 0.00234 3.10335 D25 -1.06314 -0.00170 -0.01335 -0.03995 -0.05322 -1.11636 D26 -3.01353 -0.00115 -0.00249 -0.04478 -0.04729 -3.06082 D27 -0.98796 -0.00015 -0.01540 -0.03280 -0.04738 -1.03534 D28 1.13107 -0.00398 -0.01178 -0.09106 -0.10294 1.02813 D29 -0.01262 0.00025 0.00088 0.00555 0.00622 -0.00640 D30 2.10851 -0.00170 0.01011 0.00042 0.01048 2.11899 D31 -2.18835 -0.00006 0.02122 0.03526 0.05522 -2.13313 D32 -2.12232 0.00226 -0.01001 0.00601 -0.00410 -2.12642 D33 -0.00119 0.00031 -0.00078 0.00088 0.00017 -0.00102 D34 1.98514 0.00195 0.01033 0.03572 0.04491 2.03004 D35 2.19081 -0.00028 -0.02307 -0.03863 -0.06030 2.13051 D36 -1.97124 -0.00223 -0.01384 -0.04376 -0.05604 -2.02728 D37 0.01509 -0.00060 -0.00272 -0.00892 -0.01130 0.00379 D38 -0.92012 -0.00115 -0.00279 -0.01995 -0.02279 -0.94291 D39 -3.01428 -0.00240 -0.00294 -0.05731 -0.06028 -3.07455 D40 1.08926 -0.00096 0.00086 -0.01030 -0.00909 1.08018 D41 -3.00758 -0.00128 -0.01309 -0.05046 -0.06374 -3.07132 D42 1.18144 -0.00253 -0.01324 -0.08782 -0.10123 1.08022 D43 -0.99820 -0.00108 -0.00944 -0.04081 -0.05004 -1.04824 D44 1.29383 -0.00233 -0.02188 -0.07243 -0.09399 1.19984 D45 -0.80033 -0.00358 -0.02203 -0.10979 -0.13148 -0.93181 D46 -2.97997 -0.00213 -0.01822 -0.06278 -0.08029 -3.06026 D47 0.96956 0.00143 0.00296 0.02224 0.02525 0.99481 D48 -2.19839 0.00131 0.00610 0.02930 0.03564 -2.16275 D49 3.11610 0.00063 0.00086 0.02045 0.02083 3.13693 D50 -0.05185 0.00051 0.00400 0.02751 0.03122 -0.02062 D51 -1.00922 -0.00012 -0.00100 0.00990 0.00838 -1.00084 D52 2.10602 -0.00023 0.00214 0.01696 0.01877 2.12480 D53 -3.06091 -0.00271 0.01597 -0.02464 -0.01003 -3.07094 D54 -1.05463 0.00000 -0.00338 -0.00125 -0.00452 -1.05916 D55 1.09638 0.00151 0.00970 0.02991 0.03981 1.13619 D56 -1.04850 -0.00205 0.01812 -0.02585 -0.00878 -1.05728 D57 0.95778 0.00066 -0.00123 -0.00247 -0.00327 0.95451 D58 3.10879 0.00217 0.01185 0.02870 0.04106 -3.13333 D59 1.04986 -0.00103 0.01926 0.01300 0.03088 1.08075 D60 3.05614 0.00168 -0.00009 0.03638 0.03639 3.09253 D61 -1.07603 0.00319 0.01299 0.06754 0.08072 -0.99531 D62 1.98151 0.00133 -0.01698 -0.00562 -0.02088 1.96062 D63 -0.07551 0.00016 0.00056 -0.02152 -0.02126 -0.09676 D64 -2.12621 -0.00158 -0.00854 -0.04337 -0.05135 -2.17757 D65 -0.01963 -0.00027 0.00535 0.00361 0.00882 -0.01081 D66 -2.09445 -0.00167 0.02473 -0.02046 0.00493 -2.08952 D67 2.14766 0.00068 0.01524 0.02118 0.03682 2.18448 D68 2.06011 0.00135 -0.02137 0.02881 0.00691 2.06702 D69 -0.01471 -0.00006 -0.00199 0.00475 0.00302 -0.01169 D70 -2.05579 0.00230 -0.01148 0.04638 0.03491 -2.02087 D71 -2.19891 -0.00019 -0.01074 -0.00021 -0.01138 -2.21029 D72 2.00946 -0.00159 0.00864 -0.02427 -0.01528 1.99418 D73 -0.03162 0.00077 -0.00085 0.01737 0.01661 -0.01500 D74 2.14777 0.00145 -0.00090 0.04191 0.04094 2.18871 D75 -1.92018 -0.00058 0.00194 0.02776 0.02982 -1.89036 D76 0.13903 -0.00010 0.00103 0.03086 0.03227 0.17131 D77 -0.14630 -0.00066 -0.00197 -0.03033 -0.03313 -0.17942 D78 -2.15468 -0.00156 -0.00066 -0.03989 -0.04082 -2.19550 D79 1.91604 -0.00062 -0.00283 -0.03287 -0.03608 1.87996 D80 -1.97942 -0.00048 0.01422 0.00857 0.02175 -1.95767 D81 0.09893 0.00007 0.00257 0.01422 0.01691 0.11584 D82 2.14831 0.00172 0.01058 0.03815 0.04866 2.19697 Item Value Threshold Converged? Maximum Force 0.009989 0.000450 NO RMS Force 0.002637 0.000300 NO Maximum Displacement 0.145204 0.001800 NO RMS Displacement 0.034381 0.001200 NO Predicted change in Energy=-5.747473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615731 1.104793 1.065507 2 6 0 0.879594 1.391301 1.110494 3 6 0 1.366741 1.595808 -0.348506 4 6 0 0.521601 2.693126 -1.032120 5 6 0 -0.551894 3.239063 -0.053048 6 6 0 -1.351212 2.048530 0.467435 7 1 0 -0.983203 0.188455 1.501518 8 1 0 1.415025 0.577041 1.629255 9 1 0 2.439758 1.886599 -0.361743 10 1 0 1.173278 3.519654 -1.379038 11 1 0 -1.216293 3.979303 -0.539507 12 1 0 -2.423028 2.043092 0.342256 13 6 0 0.227929 3.863737 1.134545 14 8 0 -0.675822 4.323817 2.160453 15 6 0 -0.531578 3.523916 3.342237 16 6 0 1.094264 2.752533 1.825584 17 1 0 -0.325937 4.209122 4.177641 18 1 0 -1.419981 2.887248 3.447223 19 8 0 0.625124 2.686440 3.178307 20 1 0 0.031547 2.309082 -1.940580 21 1 0 1.316880 0.647135 -0.904578 22 1 0 0.829366 4.743532 0.837557 23 1 0 2.162588 3.031895 1.884522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523190 0.000000 3 C 2.484094 1.551714 0.000000 4 C 2.866421 2.532529 1.544570 0.000000 5 C 2.410466 2.610979 2.543372 1.552102 0.000000 6 C 1.337633 2.412875 2.873671 2.484270 1.525510 7 H 1.079267 2.251611 3.305370 3.867446 3.450929 8 H 2.172626 1.104001 2.225254 3.515528 3.712852 9 H 3.461831 2.201571 1.111800 2.186142 3.297640 10 H 3.874004 3.288450 2.191029 1.108234 2.193900 11 H 3.346573 3.716584 3.519885 2.217474 1.107260 12 H 2.160976 3.452873 3.878088 3.313954 2.255605 13 C 2.885880 2.556988 2.939360 2.480124 1.552005 14 O 3.400681 3.481578 4.231900 3.779616 2.468124 15 C 3.323062 3.394132 4.576331 4.575413 3.407274 16 C 2.493361 1.552543 2.477686 2.915124 2.544760 17 H 4.405249 4.335990 5.493685 5.491646 4.346355 18 H 3.081645 3.603638 4.882745 4.885892 3.623430 19 O 2.916377 2.453160 3.765354 4.211705 3.483162 20 H 3.302399 3.297053 2.196863 1.101337 2.183585 21 H 2.797440 2.192148 1.100764 2.198821 3.306888 22 H 3.921822 3.363699 3.406418 2.791876 2.228112 23 H 3.479018 2.221878 2.771666 3.363689 3.341482 6 7 8 9 10 6 C 0.000000 7 H 2.159777 0.000000 8 H 3.341732 2.432861 0.000000 9 H 3.883968 4.251129 2.594050 0.000000 10 H 3.456402 4.903560 4.215120 2.303416 0.000000 11 H 2.181747 4.311687 4.816923 4.216362 2.574128 12 H 1.079115 2.618523 4.305383 4.915973 4.251647 13 C 2.496738 3.887057 3.529349 3.322671 2.707430 14 O 2.915372 4.198797 4.323441 4.691305 4.073554 15 C 3.333625 3.836341 3.925257 5.022859 5.019660 16 C 2.884535 3.315929 2.207758 2.710092 3.296107 17 H 4.414179 4.874361 4.766259 5.800792 5.796524 18 H 3.096339 3.355596 4.084032 5.514264 5.515227 19 O 3.414918 3.411491 2.733692 4.057659 4.665202 20 H 2.788986 4.168311 4.202107 2.910446 1.756236 21 H 3.311350 3.360069 2.536701 1.758350 2.914979 22 H 3.486394 4.947219 4.281288 3.491954 2.555277 23 H 3.914324 4.257680 2.578821 2.536579 3.444919 11 12 13 14 15 11 H 0.000000 12 H 2.445941 0.000000 13 C 2.213952 3.312106 0.000000 14 O 2.774993 3.400041 1.442541 0.000000 15 C 3.967890 3.843216 2.359286 1.434316 0.000000 16 C 3.526655 3.882642 1.569346 2.390455 2.353429 17 H 4.805937 4.878489 3.112312 2.050517 1.099861 18 H 4.138610 3.370390 3.002935 2.067192 1.098011 19 O 4.345624 4.212875 2.391810 2.325831 1.437427 20 H 2.511921 3.362592 3.451365 4.623635 5.449871 21 H 4.201616 4.182128 3.961107 5.184907 5.452348 22 H 2.581679 4.256261 1.106330 2.047390 3.100493 23 H 4.265012 4.938035 2.235471 3.130778 3.102507 16 17 18 19 20 16 C 0.000000 17 H 3.109789 0.000000 18 H 2.994876 1.864884 0.000000 19 O 1.433290 2.054688 2.072460 0.000000 20 H 3.938275 6.416430 5.609780 5.166986 0.000000 21 H 3.454858 6.419933 5.607734 4.615977 2.342531 22 H 2.238403 3.574420 3.913529 3.122892 3.779035 23 H 1.105818 3.582878 3.911234 2.038876 4.437928 21 22 23 21 H 0.000000 22 H 4.478076 0.000000 23 H 3.765817 2.409008 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 -0.611515 -0.652732 1.484061 2 6 0 -0.734520 -1.302671 0.111998 3 6 0 -2.041776 -0.782914 -0.542792 4 6 0 -2.038605 0.761554 -0.560341 5 6 0 -0.738665 1.308194 0.088013 6 6 0 -0.616197 0.684861 1.474966 7 1 0 -0.532337 -1.285953 2.354450 8 1 0 -0.709377 -2.402842 0.200377 9 1 0 -2.135410 -1.169217 -1.581109 10 1 0 -2.128981 1.134112 -1.600156 11 1 0 -0.741326 2.413712 0.150036 12 1 0 -0.528260 1.332484 2.333652 13 6 0 0.430792 0.787268 -0.789328 14 8 0 1.705054 1.158401 -0.224136 15 6 0 2.400538 -0.008115 0.237168 16 6 0 0.424512 -0.782038 -0.780177 17 1 0 3.389244 -0.011087 -0.244649 18 1 0 2.398316 -0.008308 1.335177 19 8 0 1.690852 -1.167378 -0.230436 20 1 0 -2.914484 1.166788 -0.029716 21 1 0 -2.919725 -1.175630 -0.007386 22 1 0 0.416361 1.203074 -1.814445 23 1 0 0.391351 -1.205766 -1.801053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0274790 1.1617437 1.0512071 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.4397294953 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001867 0.002173 0.002515 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112355740940 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 0.004735064 -0.001670860 -0.000030683 2 6 -0.006869490 -0.000712205 -0.000797179 3 6 0.004799399 0.002647298 0.000766625 4 6 0.001427234 0.003269775 -0.001596369 5 6 -0.004724498 -0.004810443 0.002402636 6 6 0.001777940 0.006091221 -0.002253946 7 1 0.000487237 0.000598726 0.000016435 8 1 0.002889938 0.000305894 0.000125803 9 1 -0.002957262 -0.001602434 0.000996071 10 1 -0.001097305 -0.001128706 0.000618915 11 1 0.001564626 0.001173988 0.000588929 12 1 0.000917001 0.000252891 -0.000407974 13 6 0.002544822 -0.006998595 0.002075118 14 8 0.001913056 0.004111913 -0.003928416 15 6 -0.001142917 -0.001246093 0.000495024 16 6 -0.001855149 0.003149582 -0.006909092 17 1 -0.000412482 -0.000318665 0.000725053 18 1 -0.000577787 -0.000772991 0.000257111 19 8 0.002113198 0.000784492 0.004520055 20 1 -0.000935880 -0.001810868 -0.000241973 21 1 -0.001974385 -0.000895220 -0.000162531 22 1 -0.003037682 0.001063417 0.000431168 23 1 0.000415323 -0.001482118 0.002309218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006998595 RMS 0.002581864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006252470 RMS 0.000996453 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -5.68D-03 DEPred=-5.75D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 5.0454D+00 1.4319D+00 Trust test= 9.88D-01 RLast= 4.77D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00661 0.00719 0.00775 0.01173 Eigenvalues --- 0.01413 0.01740 0.02543 0.03096 0.03718 Eigenvalues --- 0.04090 0.04253 0.04411 0.04724 0.04964 Eigenvalues --- 0.04971 0.05086 0.05342 0.06305 0.06607 Eigenvalues --- 0.07588 0.07702 0.07784 0.08007 0.08336 Eigenvalues --- 0.08438 0.08561 0.09032 0.09890 0.10228 Eigenvalues --- 0.11593 0.11924 0.12483 0.15729 0.15993 Eigenvalues --- 0.16137 0.16325 0.17601 0.18340 0.20696 Eigenvalues --- 0.21975 0.23397 0.24723 0.25098 0.26216 Eigenvalues --- 0.27598 0.29723 0.31210 0.31531 0.32229 Eigenvalues --- 0.33136 0.33577 0.33641 0.33729 0.33983 Eigenvalues --- 0.36518 0.37216 0.37247 0.37288 0.37528 Eigenvalues --- 0.38720 0.41438 0.51219 RFO step: Lambda=-1.71622432D-03 EMin= 3.59720966D-03 Quartic linear search produced a step of 0.23658. Iteration 1 RMS(Cart)= 0.03162456 RMS(Int)= 0.00083654 Iteration 2 RMS(Cart)= 0.00101047 RMS(Int)= 0.00025249 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00025249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87841 -0.00444 0.00286 -0.01842 -0.01555 2.86286 R2 2.52776 0.00180 0.00137 0.00731 0.00865 2.53640 R3 2.03952 -0.00067 -0.00065 -0.00215 -0.00280 2.03672 R4 2.93231 -0.00131 0.00766 -0.00430 0.00348 2.93580 R5 2.08626 0.00124 0.00299 0.00396 0.00695 2.09321 R6 2.93388 0.00021 0.00112 0.00011 0.00118 2.93506 R7 2.91882 0.00005 0.00302 0.00127 0.00453 2.92334 R8 2.10100 -0.00329 -0.00489 -0.00925 -0.01414 2.08685 R9 2.08014 0.00094 0.00232 0.00262 0.00494 2.08508 R10 2.93305 0.00006 0.00404 0.00136 0.00544 2.93848 R11 2.09426 -0.00168 -0.00465 -0.00408 -0.00872 2.08554 R12 2.08123 0.00125 0.00269 0.00360 0.00629 2.08752 R13 2.88280 -0.00625 0.00594 -0.03245 -0.02654 2.85626 R14 2.09242 -0.00041 0.00136 -0.00158 -0.00022 2.09220 R15 2.93286 -0.00087 0.00500 -0.00483 0.00009 2.93295 R16 2.03923 -0.00086 -0.00104 -0.00276 -0.00380 2.03543 R17 2.72601 -0.00142 0.00991 -0.00949 0.00044 2.72645 R18 2.96563 -0.00212 -0.00278 -0.02091 -0.02388 2.94175 R19 2.09066 -0.00092 -0.00938 -0.00052 -0.00990 2.08076 R20 2.71046 0.00274 -0.00209 0.00821 0.00611 2.71658 R21 2.07844 0.00028 0.00060 0.00097 0.00157 2.08000 R22 2.07494 0.00094 0.00029 0.00361 0.00390 2.07884 R23 2.71634 0.00093 -0.00032 0.00361 0.00328 2.71962 R24 2.70852 0.00347 -0.00585 0.03111 0.02525 2.73377 R25 2.08969 0.00015 -0.00837 0.00243 -0.00593 2.08376 A1 2.00455 -0.00018 -0.00212 -0.00100 -0.00315 2.00139 A2 2.07376 -0.00022 0.00230 -0.00224 0.00003 2.07379 A3 2.20488 0.00041 -0.00016 0.00327 0.00308 2.20795 A4 1.88096 -0.00043 0.00099 -0.00903 -0.00815 1.87282 A5 1.92972 0.00086 0.00857 0.01836 0.02705 1.95677 A6 1.89048 -0.00008 0.00241 0.00258 0.00503 1.89550 A7 1.96791 -0.00059 -0.00824 -0.00928 -0.01751 1.95040 A8 1.84846 0.00062 0.00565 0.00367 0.00929 1.85775 A9 1.94247 -0.00038 -0.00885 -0.00671 -0.01578 1.92670 A10 1.91559 0.00025 -0.00509 0.00368 -0.00154 1.91405 A11 1.92693 -0.00062 -0.00373 0.00028 -0.00362 1.92332 A12 1.92536 -0.00049 -0.00177 -0.01390 -0.01663 1.90873 A13 1.91452 0.00055 0.01600 0.01197 0.02812 1.94265 A14 1.94326 -0.00022 -0.01289 -0.00924 -0.02269 1.92056 A15 1.83705 0.00053 0.00868 0.00741 0.01655 1.85359 A16 1.92745 -0.00086 0.00025 -0.00708 -0.00682 1.92063 A17 1.92479 0.00002 0.00997 0.00333 0.01343 1.93822 A18 1.93994 0.00009 -0.01199 -0.00719 -0.01951 1.92043 A19 1.91967 0.00034 -0.00454 0.00707 0.00241 1.92208 A20 1.91265 0.00018 -0.00243 -0.00281 -0.00580 1.90685 A21 1.83745 0.00030 0.00920 0.00748 0.01698 1.85443 A22 1.87876 -0.00004 -0.00210 -0.00196 -0.00415 1.87460 A23 1.95306 -0.00031 -0.00520 0.00065 -0.00456 1.94850 A24 1.85120 0.00049 0.00338 0.00499 0.00833 1.85953 A25 1.93610 0.00054 0.01083 0.00998 0.02090 1.95699 A26 1.89264 -0.00021 0.00222 -0.00309 -0.00074 1.89189 A27 1.94829 -0.00046 -0.00905 -0.01071 -0.01988 1.92841 A28 1.99880 0.00042 -0.00220 0.00288 0.00062 1.99942 A29 2.20735 0.00025 -0.00117 0.00286 0.00168 2.20904 A30 2.07691 -0.00067 0.00342 -0.00559 -0.00219 2.07472 A31 1.93668 -0.00059 -0.00106 -0.00800 -0.00896 1.92772 A32 1.90639 0.00071 -0.00031 0.00811 0.00776 1.91415 A33 1.96906 -0.00066 -0.00092 -0.00676 -0.00838 1.96068 A34 1.83229 0.00102 0.00172 0.00823 0.00965 1.84194 A35 1.85237 -0.00120 -0.00806 -0.02145 -0.02974 1.82263 A36 1.96187 0.00077 0.00876 0.01981 0.02874 1.99061 A37 1.92314 0.00007 -0.00687 -0.00192 -0.01005 1.91309 A38 1.87254 0.00046 0.00009 0.00388 0.00420 1.87674 A39 1.89735 0.00052 -0.00199 0.00707 0.00532 1.90267 A40 1.88797 -0.00046 0.00298 -0.00730 -0.00538 1.88259 A41 2.02627 -0.00041 -0.00114 -0.00384 -0.00501 2.02126 A42 1.87458 -0.00015 0.00045 -0.00462 -0.00392 1.87066 A43 1.90093 0.00002 0.00000 0.00417 0.00441 1.90534 A44 1.91949 -0.00060 -0.00164 -0.00327 -0.00488 1.91462 A45 1.92732 0.00028 0.00146 0.00526 0.00690 1.93421 A46 1.96019 -0.00004 -0.00012 -0.00119 -0.00167 1.95852 A47 1.84164 0.00043 0.00007 -0.00326 -0.00356 1.83808 A48 1.95833 0.00098 0.01113 0.01812 0.02932 1.98765 A49 1.85206 -0.00102 -0.01110 -0.01612 -0.02700 1.82505 A50 1.92214 -0.00119 0.00071 -0.01127 -0.01193 1.91021 D1 -0.99702 -0.00061 -0.00419 -0.01135 -0.01558 -1.01259 D2 3.12817 -0.00014 -0.00004 -0.00548 -0.00541 3.12276 D3 0.99548 -0.00015 0.00402 -0.01037 -0.00639 0.98908 D4 2.14261 -0.00025 -0.00657 0.00316 -0.00347 2.13915 D5 -0.01538 0.00022 -0.00242 0.00903 0.00670 -0.00868 D6 -2.14808 0.00021 0.00164 0.00414 0.00572 -2.14236 D7 -0.00399 0.00031 -0.00211 0.01150 0.00941 0.00542 D8 -3.12822 0.00026 -0.00486 0.00128 -0.00357 -3.13179 D9 3.13974 -0.00008 0.00050 -0.00427 -0.00379 3.13595 D10 0.01551 -0.00013 -0.00226 -0.01449 -0.01676 -0.00126 D11 0.95214 0.00006 0.00406 0.00060 0.00466 0.95680 D12 3.06469 0.00051 0.01834 0.01809 0.03645 3.10114 D13 -1.19536 0.00050 0.02569 0.01905 0.04465 -1.15071 D14 3.08676 0.00046 0.01033 0.01147 0.02180 3.10856 D15 -1.08387 0.00092 0.02462 0.02896 0.05358 -1.03029 D16 0.93926 0.00090 0.03197 0.02992 0.06179 1.00104 D17 -1.06815 0.00005 -0.00185 0.00008 -0.00182 -1.06997 D18 1.04441 0.00051 0.01244 0.01757 0.02996 1.07437 D19 3.06754 0.00049 0.01979 0.01853 0.03817 3.10570 D20 -0.93594 0.00020 -0.00438 0.00490 0.00053 -0.93542 D21 1.08954 0.00054 -0.00441 0.00208 -0.00267 1.08686 D22 -3.13017 -0.00058 -0.01755 -0.01547 -0.03306 3.11995 D23 1.07787 -0.00002 0.00057 -0.00247 -0.00180 1.07608 D24 3.10335 0.00032 0.00055 -0.00529 -0.00499 3.09835 D25 -1.11636 -0.00081 -0.01259 -0.02284 -0.03539 -1.15175 D26 -3.06082 -0.00057 -0.01119 -0.01544 -0.02644 -3.08726 D27 -1.03534 -0.00024 -0.01121 -0.01826 -0.02964 -1.06498 D28 1.02813 -0.00136 -0.02435 -0.03580 -0.06003 0.96810 D29 -0.00640 0.00003 0.00147 0.00359 0.00500 -0.00140 D30 2.11899 -0.00010 0.00248 0.00999 0.01245 2.13144 D31 -2.13313 0.00033 0.01306 0.01690 0.02963 -2.10350 D32 -2.12642 0.00028 -0.00097 -0.00678 -0.00784 -2.13426 D33 -0.00102 0.00015 0.00004 -0.00038 -0.00039 -0.00141 D34 2.03004 0.00059 0.01062 0.00653 0.01679 2.04683 D35 2.13051 -0.00057 -0.01427 -0.01771 -0.03157 2.09894 D36 -2.02728 -0.00070 -0.01326 -0.01131 -0.02413 -2.05141 D37 0.00379 -0.00026 -0.00267 -0.00440 -0.00695 -0.00316 D38 -0.94291 -0.00037 -0.00539 -0.00684 -0.01218 -0.95509 D39 -3.07455 -0.00082 -0.01426 -0.01838 -0.03257 -3.10713 D40 1.08018 -0.00039 -0.00215 -0.00886 -0.01091 1.06926 D41 -3.07132 -0.00005 -0.01508 -0.01105 -0.02613 -3.09745 D42 1.08022 -0.00050 -0.02395 -0.02259 -0.04652 1.03369 D43 -1.04824 -0.00007 -0.01184 -0.01307 -0.02486 -1.07310 D44 1.19984 -0.00071 -0.02224 -0.02246 -0.04465 1.15519 D45 -0.93181 -0.00116 -0.03111 -0.03400 -0.06504 -0.99685 D46 -3.06026 -0.00073 -0.01899 -0.02448 -0.04338 -3.10365 D47 0.99481 0.00037 0.00597 0.00015 0.00611 1.00091 D48 -2.16275 0.00042 0.00843 0.00963 0.01805 -2.14470 D49 3.13693 0.00029 0.00493 0.00589 0.01081 -3.13545 D50 -0.02062 0.00035 0.00739 0.01537 0.02275 0.00212 D51 -1.00084 -0.00007 0.00198 -0.00313 -0.00112 -1.00196 D52 2.12480 -0.00002 0.00444 0.00635 0.01082 2.13561 D53 -3.07094 -0.00137 -0.00237 -0.00927 -0.01129 -3.08224 D54 -1.05916 -0.00005 -0.00107 0.00095 -0.00015 -1.05931 D55 1.13619 0.00101 0.00942 0.02817 0.03753 1.17372 D56 -1.05728 -0.00127 -0.00208 -0.01048 -0.01224 -1.06952 D57 0.95451 0.00004 -0.00077 -0.00027 -0.00110 0.95341 D58 -3.13333 0.00110 0.00971 0.02695 0.03659 -3.09674 D59 1.08075 -0.00104 0.00731 -0.00699 0.00057 1.08132 D60 3.09253 0.00028 0.00861 0.00322 0.01171 3.10424 D61 -0.99531 0.00134 0.01910 0.03045 0.04940 -0.94591 D62 1.96062 0.00074 -0.00494 -0.03372 -0.03882 1.92180 D63 -0.09676 -0.00038 -0.00503 -0.04402 -0.04898 -0.14575 D64 -2.17757 -0.00119 -0.01215 -0.06054 -0.07224 -2.24981 D65 -0.01081 0.00003 0.00209 -0.00007 0.00205 -0.00876 D66 -2.08952 -0.00023 0.00117 -0.00273 -0.00156 -2.09108 D67 2.18448 0.00025 0.00871 0.00931 0.01824 2.20272 D68 2.06702 0.00026 0.00164 -0.00087 0.00082 2.06784 D69 -0.01169 -0.00001 0.00071 -0.00354 -0.00280 -0.01449 D70 -2.02087 0.00047 0.00826 0.00851 0.01700 -2.00387 D71 -2.21029 -0.00020 -0.00269 -0.01191 -0.01476 -2.22506 D72 1.99418 -0.00046 -0.00361 -0.01458 -0.01838 1.97580 D73 -0.01500 0.00001 0.00393 -0.00253 0.00142 -0.01358 D74 2.18871 0.00049 0.00969 0.06907 0.07859 2.26730 D75 -1.89036 0.00061 0.00705 0.07134 0.07854 -1.81182 D76 0.17131 0.00066 0.00764 0.07614 0.08372 0.25503 D77 -0.17942 -0.00048 -0.00784 -0.07743 -0.08522 -0.26464 D78 -2.19550 -0.00071 -0.00966 -0.07590 -0.08542 -2.28091 D79 1.87996 -0.00011 -0.00854 -0.07079 -0.07947 1.80049 D80 -1.95767 0.00073 0.00515 0.05260 0.05778 -1.89989 D81 0.11584 0.00041 0.00400 0.04957 0.05351 0.16935 D82 2.19697 0.00125 0.01151 0.06102 0.07245 2.26942 Item Value Threshold Converged? Maximum Force 0.006252 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.165236 0.001800 NO RMS Displacement 0.031745 0.001200 NO Predicted change in Energy=-1.122952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598834 1.118934 1.072820 2 6 0 0.888373 1.404655 1.113778 3 6 0 1.363305 1.593098 -0.353351 4 6 0 0.513235 2.688638 -1.039118 5 6 0 -0.542092 3.246218 -0.042451 6 6 0 -1.336103 2.070908 0.479777 7 1 0 -0.964958 0.206570 1.514597 8 1 0 1.453088 0.602516 1.628190 9 1 0 2.438057 1.845836 -0.376716 10 1 0 1.150450 3.507552 -1.415034 11 1 0 -1.189273 4.008750 -0.517289 12 1 0 -2.405779 2.068608 0.353529 13 6 0 0.250351 3.865949 1.139425 14 8 0 -0.653759 4.341349 2.158334 15 6 0 -0.551425 3.504604 3.322782 16 6 0 1.111880 2.766402 1.826528 17 1 0 -0.413376 4.163639 4.193492 18 1 0 -1.424261 2.836164 3.361647 19 8 0 0.644080 2.713730 3.194441 20 1 0 -0.003981 2.269762 -1.920774 21 1 0 1.259616 0.638502 -0.896893 22 1 0 0.819388 4.759437 0.838961 23 1 0 2.181034 3.023401 1.908737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514959 0.000000 3 C 2.471596 1.553557 0.000000 4 C 2.856739 2.534621 1.546967 0.000000 5 C 2.402580 2.602778 2.541654 1.554978 0.000000 6 C 1.342207 2.407103 2.865172 2.471576 1.511466 7 H 1.077785 2.242966 3.291276 3.855798 3.441319 8 H 2.187581 1.107678 2.217164 3.514223 3.709575 9 H 3.442710 2.194934 1.104316 2.203187 3.309697 10 H 3.867158 3.299356 2.199458 1.103619 2.194761 11 H 3.350836 3.709218 3.518225 2.216649 1.107144 12 H 2.164326 3.445323 3.864166 3.293106 2.239842 13 C 2.876047 2.542773 2.938179 2.490224 1.552051 14 O 3.400782 3.477562 4.234383 3.783786 2.460739 15 C 3.279634 3.370831 4.564428 4.563494 3.375151 16 C 2.491741 1.553166 2.488319 2.928541 2.541442 17 H 4.363854 4.334879 5.517070 5.514929 4.336062 18 H 2.978076 3.528514 4.808009 4.810654 3.540374 19 O 2.930782 2.470326 3.789449 4.235655 3.488268 20 H 3.261880 3.279209 2.187273 1.104665 2.184291 21 H 2.750350 2.183487 1.103378 2.186406 3.282744 22 H 3.913990 3.366727 3.426830 2.812316 2.218186 23 H 3.471804 2.218844 2.798480 3.403450 3.357410 6 7 8 9 10 6 C 0.000000 7 H 2.164337 0.000000 8 H 3.354790 2.452881 0.000000 9 H 3.876664 4.224307 2.556493 0.000000 10 H 3.440523 4.894299 4.218061 2.344640 0.000000 11 H 2.184246 4.316879 4.815348 4.225574 2.555669 12 H 1.077102 2.625115 4.320306 4.903634 4.224350 13 C 2.484783 3.874117 3.512188 3.341495 2.732011 14 O 2.904833 4.196146 4.324203 4.713108 4.088930 15 C 3.279312 3.783856 3.913034 5.037341 5.034212 16 C 2.879249 3.311087 2.199583 2.731387 3.325434 17 H 4.361494 4.810313 4.769284 5.864272 5.859314 18 H 2.983046 3.246123 4.034005 5.465676 5.467776 19 O 3.421074 3.420048 2.750429 4.089591 4.704659 20 H 2.752588 4.120924 4.183050 2.920167 1.766524 21 H 3.268756 3.309166 2.532740 1.765493 2.917505 22 H 3.464585 4.936494 4.278371 3.547820 2.599483 23 H 3.914004 4.241126 2.543481 2.583798 3.513397 11 12 13 14 15 11 H 0.000000 12 H 2.449971 0.000000 13 C 2.199456 3.301983 0.000000 14 O 2.748883 3.390022 1.442774 0.000000 15 C 3.925195 3.783805 2.353820 1.437551 0.000000 16 C 3.511724 3.876927 1.556709 2.389149 2.355908 17 H 4.776762 4.806676 3.139503 2.056995 1.100691 18 H 4.059103 3.255962 2.966995 2.075384 1.100076 19 O 4.337648 4.217653 2.388665 2.325305 1.439161 20 H 2.529578 3.313842 3.460825 4.620910 5.414740 21 H 4.183267 4.128423 3.947356 5.167833 5.412954 22 H 2.537255 4.228228 1.101092 2.021313 3.102113 23 H 4.267960 4.936512 2.242602 3.136134 3.114067 16 17 18 19 20 16 C 0.000000 17 H 3.143437 0.000000 18 H 2.965378 1.864416 0.000000 19 O 1.446650 2.053912 2.078697 0.000000 20 H 3.941328 6.413940 5.499271 5.175182 0.000000 21 H 3.459308 6.413854 5.492548 4.628658 2.303480 22 H 2.243441 3.623198 3.885472 3.124730 3.806909 23 H 1.102678 3.640222 3.891550 2.027599 4.472965 21 22 23 21 H 0.000000 22 H 4.493228 0.000000 23 H 3.795829 2.452004 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 -0.606644 -0.646290 1.475812 2 6 0 -0.730089 -1.299293 0.114397 3 6 0 -2.048450 -0.785233 -0.526856 4 6 0 -2.047808 0.761567 -0.549512 5 6 0 -0.731825 1.303218 0.077193 6 6 0 -0.603802 0.695757 1.455283 7 1 0 -0.521624 -1.274401 2.347517 8 1 0 -0.708809 -2.404895 0.178745 9 1 0 -2.165739 -1.201352 -1.543026 10 1 0 -2.163445 1.143016 -1.578638 11 1 0 -0.718792 2.409900 0.106423 12 1 0 -0.517273 1.350386 2.306237 13 6 0 0.429439 0.769291 -0.803290 14 8 0 1.703003 1.158739 -0.248346 15 6 0 2.375719 0.000994 0.274755 16 6 0 0.426190 -0.787333 -0.787401 17 1 0 3.398274 -0.000518 -0.132551 18 1 0 2.297237 0.006119 1.372016 19 8 0 1.710920 -1.166541 -0.241081 20 1 0 -2.909958 1.148751 0.022391 21 1 0 -2.908040 -1.154450 0.058146 22 1 0 0.424615 1.207810 -1.813281 23 1 0 0.405793 -1.244020 -1.790855 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0362440 1.1649213 1.0526465 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7341535734 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003140 -0.000452 -0.000527 Ang= 0.37 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) = -0.113503056819 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 -0.000785972 0.000702758 0.000328171 2 6 -0.000440466 -0.000996455 0.000368757 3 6 0.000279264 0.001389268 0.000645700 4 6 0.000794045 0.000862218 0.000132163 5 6 0.000308551 0.000471201 -0.001594370 6 6 0.000132598 -0.002627462 0.000806186 7 1 -0.000324444 -0.000070681 -0.000169339 8 1 0.000029197 0.000182186 -0.000117895 9 1 -0.001036801 0.000296478 -0.000429307 10 1 0.000018036 -0.000629811 0.000170460 11 1 0.000127241 0.000315096 -0.000143045 12 1 -0.000550704 -0.000478114 0.000091307 13 6 -0.000625091 -0.001956158 0.000016955 14 8 0.001686083 0.001432666 0.001144316 15 6 -0.001306586 -0.001757338 0.001066268 16 6 -0.002312075 -0.000464147 0.000810730 17 1 -0.000392372 -0.000289851 -0.000461186 18 1 0.000278943 -0.000048699 -0.000218512 19 8 0.001349951 0.001977001 -0.002258183 20 1 -0.000088636 0.000303886 0.000034795 21 1 0.000156400 -0.000624579 -0.000038495 22 1 0.001172414 0.002052656 -0.000905643 23 1 0.001530425 -0.000042120 0.000720167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627462 RMS 0.000957014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587230 RMS 0.000485608 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.15D-03 DEPred=-1.12D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D+00 1.0309D+00 Trust test= 1.02D+00 RLast= 3.44D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00355 0.00522 0.00703 0.00776 0.01177 Eigenvalues --- 0.01435 0.01966 0.02527 0.03116 0.03702 Eigenvalues --- 0.04024 0.04236 0.04442 0.04777 0.04888 Eigenvalues --- 0.04984 0.05108 0.05346 0.06312 0.06708 Eigenvalues --- 0.07577 0.07697 0.07724 0.08044 0.08304 Eigenvalues --- 0.08402 0.08565 0.09043 0.09916 0.10282 Eigenvalues --- 0.11545 0.11897 0.12457 0.15850 0.15991 Eigenvalues --- 0.16115 0.16369 0.18204 0.18452 0.20770 Eigenvalues --- 0.22176 0.24114 0.24674 0.25135 0.26725 Eigenvalues --- 0.28265 0.29717 0.31311 0.31526 0.32245 Eigenvalues --- 0.33135 0.33575 0.33703 0.33730 0.34086 Eigenvalues --- 0.36760 0.37203 0.37222 0.37300 0.37706 Eigenvalues --- 0.38811 0.42167 0.51323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.02396482D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07553 -0.07553 Iteration 1 RMS(Cart)= 0.02996146 RMS(Int)= 0.00098402 Iteration 2 RMS(Cart)= 0.00118364 RMS(Int)= 0.00031378 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00031378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86286 0.00056 -0.00117 -0.00277 -0.00396 2.85890 R2 2.53640 -0.00092 0.00065 -0.00267 -0.00206 2.53434 R3 2.03672 0.00010 -0.00021 -0.00048 -0.00069 2.03603 R4 2.93580 0.00001 0.00026 0.00212 0.00243 2.93823 R5 2.09321 -0.00017 0.00052 0.00103 0.00155 2.09476 R6 2.93506 0.00009 0.00009 -0.00010 -0.00005 2.93500 R7 2.92334 -0.00052 0.00034 -0.00038 0.00012 2.92347 R8 2.08685 -0.00093 -0.00107 -0.00492 -0.00599 2.08087 R9 2.08508 0.00054 0.00037 0.00235 0.00272 2.08780 R10 2.93848 -0.00050 0.00041 -0.00142 -0.00095 2.93754 R11 2.08554 -0.00051 -0.00066 -0.00274 -0.00340 2.08214 R12 2.08752 -0.00010 0.00048 0.00085 0.00133 2.08884 R13 2.85626 0.00259 -0.00200 0.00779 0.00575 2.86201 R14 2.09220 0.00020 -0.00002 0.00062 0.00060 2.09280 R15 2.93295 0.00085 0.00001 0.00466 0.00463 2.93758 R16 2.03543 0.00054 -0.00029 0.00070 0.00042 2.03584 R17 2.72645 0.00062 0.00003 0.00336 0.00345 2.72990 R18 2.94175 -0.00023 -0.00180 -0.00411 -0.00594 2.93582 R19 2.08076 0.00252 -0.00075 0.00563 0.00488 2.08564 R20 2.71658 0.00038 0.00046 0.00171 0.00212 2.71870 R21 2.08000 -0.00059 0.00012 -0.00192 -0.00180 2.07821 R22 2.07884 -0.00020 0.00029 -0.00014 0.00016 2.07900 R23 2.71962 -0.00042 0.00025 -0.00236 -0.00221 2.71741 R24 2.73377 -0.00209 0.00191 -0.00887 -0.00697 2.72680 R25 2.08376 0.00153 -0.00045 0.00365 0.00320 2.08696 A1 2.00139 -0.00001 -0.00024 -0.00153 -0.00177 1.99963 A2 2.07379 0.00034 0.00000 0.00311 0.00308 2.07687 A3 2.20795 -0.00033 0.00023 -0.00146 -0.00126 2.20669 A4 1.87282 0.00008 -0.00062 0.00206 0.00144 1.87426 A5 1.95677 -0.00015 0.00204 0.00633 0.00835 1.96511 A6 1.89550 0.00061 0.00038 0.00381 0.00426 1.89976 A7 1.95040 0.00029 -0.00132 -0.00404 -0.00531 1.94509 A8 1.85775 -0.00077 0.00070 -0.00488 -0.00430 1.85345 A9 1.92670 -0.00007 -0.00119 -0.00351 -0.00474 1.92195 A10 1.91405 0.00054 -0.00012 0.00335 0.00320 1.91725 A11 1.92332 0.00028 -0.00027 -0.00171 -0.00198 1.92133 A12 1.90873 -0.00041 -0.00126 -0.00132 -0.00260 1.90613 A13 1.94265 -0.00063 0.00212 -0.00345 -0.00129 1.94136 A14 1.92056 0.00009 -0.00171 0.00130 -0.00045 1.92011 A15 1.85359 0.00010 0.00125 0.00175 0.00301 1.85660 A16 1.92063 -0.00023 -0.00052 -0.00377 -0.00430 1.91633 A17 1.93822 -0.00008 0.00101 -0.00264 -0.00159 1.93663 A18 1.92043 0.00015 -0.00147 0.00160 0.00008 1.92052 A19 1.92208 0.00034 0.00018 0.00216 0.00234 1.92442 A20 1.90685 -0.00012 -0.00044 0.00039 -0.00007 1.90678 A21 1.85443 -0.00006 0.00128 0.00254 0.00383 1.85826 A22 1.87460 0.00005 -0.00031 -0.00067 -0.00099 1.87361 A23 1.94850 -0.00003 -0.00034 -0.00118 -0.00147 1.94703 A24 1.85953 -0.00041 0.00063 -0.00368 -0.00317 1.85637 A25 1.95699 0.00024 0.00158 0.00697 0.00852 1.96551 A26 1.89189 0.00010 -0.00006 0.00299 0.00298 1.89488 A27 1.92841 0.00003 -0.00150 -0.00473 -0.00623 1.92218 A28 1.99942 -0.00008 0.00005 0.00130 0.00135 2.00077 A29 2.20904 -0.00046 0.00013 -0.00409 -0.00397 2.20507 A30 2.07472 0.00054 -0.00017 0.00277 0.00260 2.07732 A31 1.92772 0.00052 -0.00068 0.00125 0.00100 1.92872 A32 1.91415 -0.00014 0.00059 0.00062 0.00120 1.91535 A33 1.96068 -0.00010 -0.00063 -0.00207 -0.00287 1.95781 A34 1.84194 -0.00048 0.00073 -0.00374 -0.00359 1.83835 A35 1.82263 -0.00001 -0.00225 -0.00516 -0.00732 1.81531 A36 1.99061 0.00022 0.00217 0.00862 0.01093 2.00154 A37 1.91309 0.00003 -0.00076 -0.00806 -0.01079 1.90230 A38 1.87674 -0.00016 0.00032 -0.00026 0.00046 1.87720 A39 1.90267 0.00045 0.00040 0.00522 0.00599 1.90866 A40 1.88259 -0.00090 -0.00041 -0.01232 -0.01446 1.86812 A41 2.02126 0.00001 -0.00038 0.00112 0.00072 2.02198 A42 1.87066 0.00026 -0.00030 -0.00194 -0.00173 1.86893 A43 1.90534 0.00025 0.00033 0.00676 0.00737 1.91271 A44 1.91462 0.00017 -0.00037 -0.00017 -0.00050 1.91412 A45 1.93421 -0.00014 0.00052 0.00361 0.00447 1.93868 A46 1.95852 -0.00002 -0.00013 -0.00090 -0.00118 1.95735 A47 1.83808 0.00015 -0.00027 -0.00189 -0.00275 1.83533 A48 1.98765 0.00007 0.00221 0.01043 0.01275 2.00040 A49 1.82505 -0.00024 -0.00204 -0.01156 -0.01339 1.81167 A50 1.91021 0.00099 -0.00090 -0.00421 -0.00738 1.90283 D1 -1.01259 0.00045 -0.00118 0.01054 0.00936 -1.00323 D2 3.12276 0.00013 -0.00041 0.01016 0.00970 3.13246 D3 0.98908 -0.00010 -0.00048 0.00780 0.00720 0.99629 D4 2.13915 0.00031 -0.00026 -0.00128 -0.00152 2.13763 D5 -0.00868 -0.00001 0.00051 -0.00167 -0.00118 -0.00987 D6 -2.14236 -0.00025 0.00043 -0.00402 -0.00367 -2.14604 D7 0.00542 -0.00006 0.00071 -0.01301 -0.01229 -0.00688 D8 -3.13179 0.00002 -0.00027 -0.00898 -0.00920 -3.14099 D9 3.13595 0.00010 -0.00029 -0.00009 -0.00044 3.13551 D10 -0.00126 0.00018 -0.00127 0.00394 0.00265 0.00140 D11 0.95680 0.00013 0.00035 0.00321 0.00353 0.96033 D12 3.10114 -0.00011 0.00275 -0.00001 0.00273 3.10388 D13 -1.15071 -0.00007 0.00337 0.00035 0.00372 -1.14699 D14 3.10856 0.00018 0.00165 0.00997 0.01156 3.12011 D15 -1.03029 -0.00006 0.00405 0.00674 0.01076 -1.01953 D16 1.00104 -0.00002 0.00467 0.00711 0.01175 1.01279 D17 -1.06997 -0.00024 -0.00014 0.00022 0.00005 -1.06992 D18 1.07437 -0.00048 0.00226 -0.00300 -0.00075 1.07362 D19 3.10570 -0.00043 0.00288 -0.00264 0.00024 3.10595 D20 -0.93542 0.00001 0.00004 0.00069 0.00085 -0.93457 D21 1.08686 0.00021 -0.00020 0.00038 -0.00020 1.08667 D22 3.11995 -0.00020 -0.00250 -0.01230 -0.01478 3.10517 D23 1.07608 0.00001 -0.00014 0.00243 0.00237 1.07845 D24 3.09835 0.00021 -0.00038 0.00213 0.00133 3.09968 D25 -1.15175 -0.00020 -0.00267 -0.01055 -0.01326 -1.16500 D26 -3.08726 -0.00016 -0.00200 -0.00748 -0.00933 -3.09660 D27 -1.06498 0.00004 -0.00224 -0.00779 -0.01038 -1.07536 D28 0.96810 -0.00037 -0.00453 -0.02047 -0.02496 0.94314 D29 -0.00140 0.00001 0.00038 -0.00454 -0.00416 -0.00556 D30 2.13144 0.00024 0.00094 -0.00617 -0.00521 2.12624 D31 -2.10350 0.00021 0.00224 -0.00365 -0.00140 -2.10490 D32 -2.13426 -0.00030 -0.00059 -0.00238 -0.00299 -2.13725 D33 -0.00141 -0.00007 -0.00003 -0.00400 -0.00403 -0.00545 D34 2.04683 -0.00010 0.00127 -0.00148 -0.00023 2.04660 D35 2.09894 -0.00010 -0.00238 -0.00325 -0.00564 2.09330 D36 -2.05141 0.00013 -0.00182 -0.00487 -0.00668 -2.05809 D37 -0.00316 0.00010 -0.00052 -0.00235 -0.00287 -0.00604 D38 -0.95509 0.00031 -0.00092 0.00350 0.00262 -0.95247 D39 -3.10713 -0.00001 -0.00246 -0.00401 -0.00642 -3.11355 D40 1.06926 0.00024 -0.00082 0.00481 0.00402 1.07329 D41 -3.09745 0.00033 -0.00197 0.00790 0.00594 -3.09151 D42 1.03369 0.00002 -0.00351 0.00039 -0.00310 1.03059 D43 -1.07310 0.00026 -0.00188 0.00921 0.00734 -1.06576 D44 1.15519 0.00027 -0.00337 0.00336 0.00000 1.15519 D45 -0.99685 -0.00004 -0.00491 -0.00414 -0.00904 -1.00589 D46 -3.10365 0.00021 -0.00328 0.00467 0.00140 -3.10224 D47 1.00091 0.00001 0.00046 0.01022 0.01069 1.01160 D48 -2.14470 -0.00006 0.00136 0.00651 0.00782 -2.13688 D49 -3.13545 0.00016 0.00082 0.01273 0.01361 -3.12183 D50 0.00212 0.00009 0.00172 0.00902 0.01075 0.01287 D51 -1.00196 0.00042 -0.00008 0.01337 0.01340 -0.98856 D52 2.13561 0.00034 0.00082 0.00965 0.01053 2.14615 D53 -3.08224 0.00007 -0.00085 0.00076 0.00030 -3.08194 D54 -1.05931 -0.00029 -0.00001 -0.00270 -0.00278 -1.06209 D55 1.17372 -0.00019 0.00283 0.00766 0.01052 1.18424 D56 -1.06952 -0.00003 -0.00092 -0.00044 -0.00102 -1.07053 D57 0.95341 -0.00039 -0.00008 -0.00389 -0.00409 0.94932 D58 -3.09674 -0.00029 0.00276 0.00646 0.00920 -3.08754 D59 1.08132 0.00034 0.00004 0.00720 0.00756 1.08888 D60 3.10424 -0.00001 0.00088 0.00374 0.00449 3.10873 D61 -0.94591 0.00008 0.00373 0.01410 0.01778 -0.92813 D62 1.92180 -0.00065 -0.00293 -0.05565 -0.05861 1.86319 D63 -0.14575 -0.00048 -0.00370 -0.05488 -0.05849 -0.20424 D64 -2.24981 -0.00050 -0.00546 -0.06050 -0.06579 -2.31559 D65 -0.00876 -0.00019 0.00015 -0.00374 -0.00359 -0.01235 D66 -2.09108 -0.00020 -0.00012 -0.00685 -0.00706 -2.09814 D67 2.20272 -0.00003 0.00138 0.00301 0.00443 2.20715 D68 2.06784 0.00009 0.00006 -0.00406 -0.00381 2.06402 D69 -0.01449 0.00008 -0.00021 -0.00716 -0.00728 -0.02177 D70 -2.00387 0.00024 0.00128 0.00269 0.00421 -1.99966 D71 -2.22506 -0.00011 -0.00112 -0.00822 -0.00938 -2.23443 D72 1.97580 -0.00011 -0.00139 -0.01133 -0.01284 1.96297 D73 -0.01358 0.00005 0.00011 -0.00147 -0.00136 -0.01493 D74 2.26730 0.00034 0.00594 0.08865 0.09422 2.36152 D75 -1.81182 0.00054 0.00593 0.09324 0.09931 -1.71250 D76 0.25503 0.00058 0.00632 0.09721 0.10318 0.35820 D77 -0.26464 -0.00067 -0.00644 -0.10270 -0.10894 -0.37359 D78 -2.28091 -0.00017 -0.00645 -0.09530 -0.10153 -2.38245 D79 1.80049 -0.00050 -0.00600 -0.09972 -0.10600 1.69449 D80 -1.89989 0.00024 0.00436 0.06650 0.07092 -1.82897 D81 0.16935 0.00046 0.00404 0.06706 0.07104 0.24038 D82 2.26942 0.00049 0.00547 0.07260 0.07799 2.34740 Item Value Threshold Converged? Maximum Force 0.002587 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.199946 0.001800 NO RMS Displacement 0.030165 0.001200 NO Predicted change in Energy=-3.006731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600212 1.134137 1.099399 2 6 0 0.886403 1.413564 1.124879 3 6 0 1.351258 1.590338 -0.348282 4 6 0 0.506458 2.687811 -1.037611 5 6 0 -0.539656 3.253474 -0.036574 6 6 0 -1.335177 2.080118 0.496460 7 1 0 -0.968872 0.226862 1.548596 8 1 0 1.460799 0.616506 1.638240 9 1 0 2.424475 1.834807 -0.379397 10 1 0 1.148279 3.498763 -1.417656 11 1 0 -1.180627 4.022957 -0.509356 12 1 0 -2.405294 2.074583 0.372198 13 6 0 0.268613 3.876992 1.135775 14 8 0 -0.623089 4.362346 2.163477 15 6 0 -0.559454 3.476457 3.295260 16 6 0 1.128220 2.780056 1.822347 17 1 0 -0.494906 4.098287 4.200020 18 1 0 -1.404537 2.773160 3.255840 19 8 0 0.677416 2.750191 3.192754 20 1 0 -0.018693 2.266733 -1.914394 21 1 0 1.234644 0.631115 -0.883924 22 1 0 0.830190 4.774381 0.823656 23 1 0 2.202781 3.021585 1.903703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512863 0.000000 3 C 2.472273 1.554845 0.000000 4 C 2.864513 2.538587 1.547032 0.000000 5 C 2.405346 2.601515 2.537466 1.554478 0.000000 6 C 1.341115 2.403044 2.858392 2.472708 1.514511 7 H 1.077421 2.242731 3.292448 3.862815 3.443453 8 H 2.192273 1.108500 2.215088 3.515856 3.709504 9 H 3.438969 2.192249 1.101149 2.199920 3.303969 10 H 3.870949 3.298654 2.197009 1.101822 2.194693 11 H 3.357120 3.708405 3.514828 2.215383 1.107461 12 H 2.161384 3.440748 3.855550 3.292706 2.244435 13 C 2.877401 2.539736 2.933144 2.488840 1.554502 14 O 3.399135 3.471680 4.229776 3.785090 2.465113 15 C 3.210909 3.325144 4.525888 4.531214 3.339347 16 C 2.493829 1.553138 2.485318 2.928217 2.541952 17 H 4.290819 4.309552 5.512275 5.515881 4.320236 18 H 2.825522 3.411437 4.688621 4.700310 3.437836 19 O 2.937023 2.471104 3.786590 4.234277 3.487566 20 H 3.271679 3.283942 2.187917 1.105369 2.184323 21 H 2.748326 2.183756 1.104817 2.187207 3.277637 22 H 3.920901 3.374757 3.432650 2.814763 2.220277 23 H 3.473634 2.219267 2.800892 3.411780 3.367404 6 7 8 9 10 6 C 0.000000 7 H 2.162343 0.000000 8 H 3.356085 2.462349 0.000000 9 H 3.868111 4.221072 2.546328 0.000000 10 H 3.441504 4.897583 4.212312 2.339959 0.000000 11 H 2.193211 4.323233 4.815932 4.219200 2.554132 12 H 1.077322 2.619407 4.321519 4.893778 4.226080 13 C 2.491911 3.876240 3.507783 3.333768 2.727064 14 O 2.914546 4.195220 4.318539 4.705561 4.087546 15 C 3.222545 3.711917 3.873817 5.010185 5.012826 16 C 2.883785 3.315348 2.196691 2.724234 3.318820 17 H 4.300630 4.716208 4.744501 5.883637 5.883687 18 H 2.845926 3.096469 3.934201 5.362536 5.374471 19 O 3.430675 3.432304 2.753691 4.080491 4.694460 20 H 2.753211 4.129917 4.187285 2.917507 1.768183 21 H 3.257153 3.306971 2.532325 1.766103 2.918174 22 H 3.472020 4.943894 4.283589 3.553896 2.598434 23 H 3.922224 4.242165 2.530891 2.582660 3.517257 11 12 13 14 15 11 H 0.000000 12 H 2.464368 0.000000 13 C 2.197284 3.313836 0.000000 14 O 2.751376 3.408635 1.444601 0.000000 15 C 3.893536 3.730506 2.347232 1.438673 0.000000 16 C 3.508905 3.884115 1.553568 2.384762 2.345781 17 H 4.759633 4.732566 3.165680 2.057587 1.099740 18 H 3.973516 3.131280 2.917628 2.080729 1.100158 19 O 4.333345 4.232622 2.380748 2.312956 1.437990 20 H 2.531510 3.310784 3.461070 4.624491 5.375533 21 H 4.180721 4.112249 3.943110 5.163323 5.364731 22 H 2.526845 4.238052 1.103673 2.019137 3.118420 23 H 4.274699 4.947391 2.249987 3.138577 3.126225 16 17 18 19 20 16 C 0.000000 17 H 3.166322 0.000000 18 H 2.910293 1.864099 0.000000 19 O 1.442959 2.050923 2.083036 0.000000 20 H 3.942353 6.400580 5.376649 5.176994 0.000000 21 H 3.457337 6.392113 5.356424 4.628206 2.303903 22 H 2.250231 3.689555 3.861918 3.119825 3.808650 23 H 1.104372 3.702685 3.860406 2.015452 4.481363 21 22 23 21 H 0.000000 22 H 4.499563 0.000000 23 H 3.797697 2.474430 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 -0.585136 -0.650354 1.476009 2 6 0 -0.717109 -1.299376 0.115823 3 6 0 -2.042263 -0.787809 -0.516482 4 6 0 -2.048791 0.758979 -0.543131 5 6 0 -0.731449 1.301831 0.078419 6 6 0 -0.597346 0.690579 1.457597 7 1 0 -0.493244 -1.277520 2.347246 8 1 0 -0.693897 -2.406398 0.168133 9 1 0 -2.163986 -1.204588 -1.528415 10 1 0 -2.168597 1.134963 -1.571866 11 1 0 -0.717782 2.408995 0.100130 12 1 0 -0.515792 1.341554 2.312115 13 6 0 0.425305 0.769839 -0.813422 14 8 0 1.705076 1.158036 -0.267198 15 6 0 2.335936 0.003022 0.313954 16 6 0 0.426904 -0.783664 -0.799334 17 1 0 3.388638 0.004721 -0.004236 18 1 0 2.163215 0.001131 1.400468 19 8 0 1.718710 -1.154869 -0.274380 20 1 0 -2.909605 1.144077 0.033530 21 1 0 -2.896046 -1.159353 0.078185 22 1 0 0.416476 1.221550 -1.820385 23 1 0 0.404022 -1.252755 -1.798867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0319534 1.1712402 1.0614032 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 388.1409723314 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000892 -0.000310 -0.001327 Ang= -0.19 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) = -0.113893321315 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 -0.000004942 -0.000513789 -0.000283351 2 6 0.001824622 -0.000803917 -0.000174670 3 6 -0.001010754 -0.000049397 0.000306016 4 6 -0.000047484 -0.000556162 0.000715615 5 6 0.000511537 0.000058904 -0.000759291 6 6 -0.000340628 0.000572560 -0.000146234 7 1 -0.000250786 -0.000316496 0.000094510 8 1 -0.000840847 0.000007102 -0.000172619 9 1 0.000499004 0.000432125 -0.000606906 10 1 0.000257268 0.000035811 -0.000283186 11 1 -0.000415324 -0.000554234 0.000109904 12 1 -0.000443094 0.000006730 -0.000130436 13 6 -0.002529940 0.000476268 -0.001642057 14 8 0.001604831 0.000774643 0.001127764 15 6 -0.001976664 -0.000538563 0.001825166 16 6 0.000376959 -0.001480150 0.000452045 17 1 -0.000300806 -0.000016903 -0.000479189 18 1 0.000257885 0.000122737 -0.000054366 19 8 0.000375344 0.000864728 0.000571530 20 1 0.000216005 0.000552155 0.000199467 21 1 0.000335933 -0.000014977 0.000168570 22 1 0.000961179 0.000565571 -0.000409678 23 1 0.000940703 0.000375254 -0.000428607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529940 RMS 0.000749641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433796 RMS 0.000382938 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -3.90D-04 DEPred=-3.01D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D+00 9.3054D-01 Trust test= 1.30D+00 RLast= 3.10D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00325 0.00385 0.00703 0.00773 0.01185 Eigenvalues --- 0.01451 0.01980 0.02709 0.03164 0.03689 Eigenvalues --- 0.03993 0.04240 0.04450 0.04829 0.04872 Eigenvalues --- 0.05042 0.05119 0.05350 0.06378 0.06733 Eigenvalues --- 0.07577 0.07699 0.07826 0.08040 0.08287 Eigenvalues --- 0.08429 0.08554 0.08898 0.09942 0.10187 Eigenvalues --- 0.11444 0.11824 0.12454 0.15835 0.15996 Eigenvalues --- 0.16281 0.16498 0.18143 0.19875 0.20824 Eigenvalues --- 0.21807 0.23949 0.24837 0.25606 0.26457 Eigenvalues --- 0.28516 0.29939 0.31289 0.31535 0.32193 Eigenvalues --- 0.33226 0.33576 0.33713 0.33889 0.34032 Eigenvalues --- 0.36678 0.36945 0.37239 0.37297 0.37647 Eigenvalues --- 0.38610 0.42037 0.52219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.22927290D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23790 -0.32803 0.09013 Iteration 1 RMS(Cart)= 0.01620206 RMS(Int)= 0.00040052 Iteration 2 RMS(Cart)= 0.00047330 RMS(Int)= 0.00017485 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85890 0.00085 0.00046 0.00069 0.00114 2.86003 R2 2.53434 0.00095 -0.00127 0.00257 0.00127 2.53561 R3 2.03603 0.00039 0.00009 0.00102 0.00111 2.03714 R4 2.93823 0.00002 0.00027 0.00172 0.00202 2.94025 R5 2.09476 -0.00052 -0.00026 -0.00060 -0.00086 2.09390 R6 2.93500 0.00073 -0.00012 0.00300 0.00287 2.93788 R7 2.92347 -0.00016 -0.00038 0.00029 -0.00001 2.92346 R8 2.08087 0.00060 -0.00015 0.00112 0.00097 2.08184 R9 2.08780 -0.00010 0.00020 -0.00045 -0.00025 2.08755 R10 2.93754 -0.00015 -0.00071 -0.00002 -0.00071 2.93682 R11 2.08214 0.00027 -0.00002 0.00114 0.00112 2.08326 R12 2.08884 -0.00047 -0.00025 -0.00151 -0.00177 2.08708 R13 2.86201 0.00022 0.00376 -0.00257 0.00119 2.86320 R14 2.09280 -0.00019 0.00016 -0.00092 -0.00075 2.09205 R15 2.93758 0.00037 0.00109 0.00159 0.00265 2.94024 R16 2.03584 0.00046 0.00044 0.00124 0.00168 2.03753 R17 2.72990 0.00098 0.00078 0.00381 0.00456 2.73446 R18 2.93582 0.00133 0.00074 0.00530 0.00604 2.94186 R19 2.08564 0.00106 0.00205 0.00478 0.00683 2.09247 R20 2.71870 0.00059 -0.00005 0.00306 0.00293 2.72163 R21 2.07821 -0.00042 -0.00057 -0.00175 -0.00232 2.07589 R22 2.07900 -0.00027 -0.00031 -0.00055 -0.00086 2.07813 R23 2.71741 0.00084 -0.00082 0.00300 0.00215 2.71956 R24 2.72680 0.00143 -0.00393 0.01384 0.00997 2.73677 R25 2.08696 0.00097 0.00130 0.00413 0.00543 2.09239 A1 1.99963 -0.00006 -0.00014 0.00070 0.00056 2.00019 A2 2.07687 0.00016 0.00073 0.00127 0.00199 2.07885 A3 2.20669 -0.00010 -0.00058 -0.00196 -0.00255 2.20414 A4 1.87426 -0.00021 0.00108 -0.00361 -0.00253 1.87173 A5 1.96511 -0.00013 -0.00045 -0.00124 -0.00173 1.96338 A6 1.89976 0.00025 0.00056 0.00305 0.00363 1.90339 A7 1.94509 0.00026 0.00031 0.00083 0.00118 1.94627 A8 1.85345 -0.00031 -0.00186 -0.00163 -0.00354 1.84990 A9 1.92195 0.00013 0.00029 0.00251 0.00283 1.92479 A10 1.91725 0.00011 0.00090 -0.00007 0.00082 1.91807 A11 1.92133 0.00039 -0.00015 0.00320 0.00308 1.92441 A12 1.90613 -0.00015 0.00088 0.00288 0.00378 1.90991 A13 1.94136 -0.00036 -0.00284 -0.00256 -0.00539 1.93596 A14 1.92011 0.00007 0.00194 0.00022 0.00216 1.92227 A15 1.85660 -0.00007 -0.00077 -0.00364 -0.00444 1.85216 A16 1.91633 0.00039 -0.00041 0.00191 0.00148 1.91781 A17 1.93663 -0.00015 -0.00159 -0.00206 -0.00363 1.93300 A18 1.92052 0.00000 0.00178 0.00105 0.00283 1.92335 A19 1.92442 0.00010 0.00034 0.00043 0.00077 1.92519 A20 1.90678 -0.00028 0.00051 0.00248 0.00302 1.90980 A21 1.85826 -0.00008 -0.00062 -0.00390 -0.00453 1.85373 A22 1.87361 -0.00011 0.00014 -0.00052 -0.00036 1.87325 A23 1.94703 0.00025 0.00006 0.00271 0.00282 1.94985 A24 1.85637 -0.00035 -0.00150 -0.00419 -0.00577 1.85060 A25 1.96551 -0.00030 0.00014 -0.00293 -0.00283 1.96268 A26 1.89488 0.00046 0.00078 0.00327 0.00406 1.89894 A27 1.92218 0.00005 0.00031 0.00158 0.00192 1.92410 A28 2.00077 -0.00002 0.00027 0.00094 0.00119 2.00197 A29 2.20507 0.00006 -0.00110 -0.00088 -0.00201 2.20306 A30 2.07732 -0.00003 0.00081 0.00004 0.00082 2.07814 A31 1.92872 0.00087 0.00105 0.01740 0.01869 1.94741 A32 1.91535 -0.00009 -0.00041 0.00010 -0.00031 1.91504 A33 1.95781 -0.00005 0.00007 -0.00421 -0.00411 1.95370 A34 1.83835 -0.00054 -0.00172 -0.00366 -0.00577 1.83258 A35 1.81531 -0.00003 0.00094 -0.00686 -0.00582 1.80949 A36 2.00154 -0.00012 0.00001 -0.00176 -0.00172 1.99982 A37 1.90230 0.00112 -0.00166 -0.00170 -0.00467 1.89764 A38 1.87720 -0.00012 -0.00027 -0.00202 -0.00202 1.87518 A39 1.90866 0.00032 0.00095 0.00427 0.00538 1.91405 A40 1.86812 -0.00107 -0.00296 -0.01125 -0.01518 1.85295 A41 2.02198 -0.00001 0.00062 0.00068 0.00128 2.02325 A42 1.86893 0.00044 -0.00006 0.00183 0.00200 1.87093 A43 1.91271 0.00033 0.00136 0.00518 0.00670 1.91941 A44 1.91412 -0.00010 0.00032 -0.00037 -0.00006 1.91406 A45 1.93868 0.00077 0.00044 0.01472 0.01540 1.95408 A46 1.95735 -0.00022 -0.00013 -0.00319 -0.00333 1.95401 A47 1.83533 -0.00043 -0.00033 -0.00498 -0.00564 1.82970 A48 2.00040 -0.00001 0.00039 -0.00035 0.00009 2.00050 A49 1.81167 0.00003 -0.00075 -0.00515 -0.00586 1.80581 A50 1.90283 0.00080 -0.00068 -0.00368 -0.00541 1.89742 D1 -1.00323 0.00011 0.00363 -0.00836 -0.00472 -1.00795 D2 3.13246 0.00002 0.00279 -0.00607 -0.00334 3.12912 D3 0.99629 -0.00024 0.00229 -0.01060 -0.00837 0.98792 D4 2.13763 0.00011 -0.00005 -0.00479 -0.00481 2.13282 D5 -0.00987 0.00002 -0.00088 -0.00251 -0.00343 -0.01329 D6 -2.14604 -0.00024 -0.00139 -0.00704 -0.00846 -2.15449 D7 -0.00688 0.00006 -0.00377 0.01271 0.00894 0.00206 D8 -3.14099 -0.00007 -0.00187 -0.00295 -0.00476 3.13743 D9 3.13551 0.00006 0.00024 0.00883 0.00904 -3.13864 D10 0.00140 -0.00008 0.00214 -0.00682 -0.00467 -0.00327 D11 0.96033 -0.00005 0.00042 -0.00258 -0.00217 0.95816 D12 3.10388 -0.00017 -0.00263 -0.00372 -0.00635 3.09753 D13 -1.14699 -0.00012 -0.00314 -0.00461 -0.00774 -1.15473 D14 3.12011 -0.00019 0.00078 -0.00606 -0.00530 3.11481 D15 -1.01953 -0.00032 -0.00227 -0.00720 -0.00948 -1.02901 D16 1.01279 -0.00026 -0.00277 -0.00809 -0.01087 1.00192 D17 -1.06992 -0.00009 0.00018 -0.00356 -0.00340 -1.07333 D18 1.07362 -0.00021 -0.00288 -0.00470 -0.00758 1.06604 D19 3.10595 -0.00016 -0.00338 -0.00560 -0.00898 3.09697 D20 -0.93457 0.00019 0.00015 -0.00214 -0.00192 -0.93649 D21 1.08667 0.00006 0.00019 0.00015 0.00019 1.08686 D22 3.10517 0.00045 -0.00054 0.00112 0.00060 3.10577 D23 1.07845 -0.00009 0.00073 -0.00569 -0.00494 1.07351 D24 3.09968 -0.00023 0.00077 -0.00340 -0.00283 3.09686 D25 -1.16500 0.00016 0.00004 -0.00244 -0.00242 -1.16742 D26 -3.09660 0.00010 0.00016 -0.00428 -0.00407 -3.10067 D27 -1.07536 -0.00004 0.00020 -0.00199 -0.00196 -1.07732 D28 0.94314 0.00036 -0.00053 -0.00102 -0.00155 0.94159 D29 -0.00556 -0.00003 -0.00144 0.00486 0.00342 -0.00214 D30 2.12624 0.00025 -0.00236 0.00533 0.00298 2.12921 D31 -2.10490 0.00007 -0.00300 -0.00008 -0.00307 -2.10797 D32 -2.13725 -0.00036 0.00000 0.00258 0.00258 -2.13467 D33 -0.00545 -0.00008 -0.00092 0.00305 0.00214 -0.00331 D34 2.04660 -0.00026 -0.00157 -0.00236 -0.00391 2.04270 D35 2.09330 -0.00009 0.00150 0.00852 0.01000 2.10330 D36 -2.05809 0.00019 0.00059 0.00899 0.00956 -2.04853 D37 -0.00604 0.00000 -0.00006 0.00357 0.00352 -0.00252 D38 -0.95247 -0.00005 0.00172 -0.00221 -0.00047 -0.95294 D39 -3.11355 0.00024 0.00141 0.00008 0.00151 -3.11204 D40 1.07329 0.00025 0.00194 -0.00075 0.00120 1.07449 D41 -3.09151 -0.00019 0.00377 -0.00119 0.00259 -3.08892 D42 1.03059 0.00010 0.00346 0.00110 0.00457 1.03516 D43 -1.06576 0.00012 0.00399 0.00027 0.00426 -1.06150 D44 1.15519 0.00001 0.00402 0.00183 0.00586 1.16104 D45 -1.00589 0.00031 0.00371 0.00411 0.00783 -0.99806 D46 -3.10224 0.00032 0.00424 0.00329 0.00753 -3.09472 D47 1.01160 -0.00023 0.00199 -0.00867 -0.00667 1.00493 D48 -2.13688 -0.00011 0.00023 0.00575 0.00596 -2.13092 D49 -3.12183 -0.00019 0.00226 -0.00750 -0.00519 -3.12703 D50 0.01287 -0.00007 0.00051 0.00691 0.00744 0.02031 D51 -0.98856 0.00000 0.00329 -0.00514 -0.00177 -0.99033 D52 2.14615 0.00012 0.00153 0.00927 0.01086 2.15701 D53 -3.08194 0.00022 0.00109 -0.01273 -0.01143 -3.09337 D54 -1.06209 0.00002 -0.00065 -0.00705 -0.00773 -1.06982 D55 1.18424 -0.00025 -0.00088 -0.01263 -0.01348 1.17076 D56 -1.07053 0.00013 0.00086 -0.01389 -0.01285 -1.08338 D57 0.94932 -0.00006 -0.00087 -0.00820 -0.00914 0.94017 D58 -3.08754 -0.00034 -0.00111 -0.01379 -0.01490 -3.10244 D59 1.08888 0.00010 0.00175 -0.01435 -0.01241 1.07647 D60 3.10873 -0.00010 0.00001 -0.00866 -0.00871 3.10002 D61 -0.92813 -0.00037 -0.00022 -0.01425 -0.01446 -0.94259 D62 1.86319 -0.00037 -0.01044 -0.04107 -0.05155 1.81164 D63 -0.20424 -0.00041 -0.00950 -0.04804 -0.05750 -0.26173 D64 -2.31559 -0.00001 -0.00914 -0.04115 -0.05028 -2.36587 D65 -0.01235 0.00008 -0.00104 0.00982 0.00879 -0.00356 D66 -2.09814 -0.00053 -0.00154 -0.00454 -0.00616 -2.10430 D67 2.20715 -0.00030 -0.00059 0.00490 0.00429 2.21143 D68 2.06402 0.00076 -0.00098 0.02834 0.02743 2.09145 D69 -0.02177 0.00015 -0.00148 0.01398 0.01248 -0.00928 D70 -1.99966 0.00038 -0.00053 0.02342 0.02293 -1.97673 D71 -2.23443 0.00033 -0.00090 0.01688 0.01600 -2.21843 D72 1.96297 -0.00029 -0.00140 0.00252 0.00106 1.96402 D73 -0.01493 -0.00006 -0.00045 0.01196 0.01150 -0.00343 D74 2.36152 0.00025 0.01533 0.06008 0.07527 2.43679 D75 -1.71250 0.00037 0.01655 0.06237 0.07903 -1.63347 D76 0.35820 0.00032 0.01700 0.06446 0.08126 0.43946 D77 -0.37359 -0.00017 -0.01824 -0.05438 -0.07239 -0.44597 D78 -2.38245 0.00027 -0.01646 -0.04750 -0.06376 -2.44621 D79 1.69449 -0.00022 -0.01805 -0.05291 -0.07107 1.62342 D80 -1.82897 0.00012 0.01166 0.02068 0.03237 -1.79660 D81 0.24038 0.00015 0.01208 0.02494 0.03696 0.27735 D82 2.34740 -0.00004 0.01202 0.01995 0.03193 2.37933 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.112055 0.001800 NO RMS Displacement 0.016281 0.001200 NO Predicted change in Energy=-1.581518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600220 1.130925 1.103765 2 6 0 0.886849 1.411194 1.129213 3 6 0 1.347629 1.590758 -0.346017 4 6 0 0.498660 2.686391 -1.033139 5 6 0 -0.544024 3.253793 -0.030098 6 6 0 -1.337530 2.080556 0.507969 7 1 0 -0.969945 0.220450 1.546981 8 1 0 1.460166 0.612069 1.639575 9 1 0 2.419471 1.842650 -0.382930 10 1 0 1.141510 3.496154 -1.415694 11 1 0 -1.189364 4.020762 -0.500080 12 1 0 -2.408387 2.070807 0.382613 13 6 0 0.276375 3.880382 1.134023 14 8 0 -0.585775 4.392890 2.177038 15 6 0 -0.564114 3.475603 3.287156 16 6 0 1.133643 2.779593 1.824585 17 1 0 -0.540596 4.073863 4.208166 18 1 0 -1.398602 2.765138 3.196543 19 8 0 0.689828 2.774413 3.203132 20 1 0 -0.025623 2.268267 -1.910678 21 1 0 1.239105 0.632146 -0.884172 22 1 0 0.847386 4.770380 0.805491 23 1 0 2.212575 3.016037 1.901971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513465 0.000000 3 C 2.471322 1.555913 0.000000 4 C 2.862407 2.540194 1.547028 0.000000 5 C 2.407358 2.605105 2.538472 1.554100 0.000000 6 C 1.341789 2.404548 2.859942 2.472578 1.515141 7 H 1.078008 2.245014 3.291251 3.859363 3.445251 8 H 2.191231 1.108044 2.216545 3.517201 3.712585 9 H 3.440254 2.195828 1.101661 2.196403 3.301230 10 H 3.869833 3.299767 2.194818 1.102415 2.195368 11 H 3.357167 3.711482 3.516388 2.216782 1.107063 12 H 2.161690 3.442540 3.856034 3.291537 2.246248 13 C 2.885975 2.543539 2.929246 2.484273 1.555906 14 O 3.434027 3.486698 4.237428 3.793859 2.484096 15 C 3.204062 3.320210 4.517449 4.518549 3.324721 16 C 2.498794 1.554659 2.484076 2.928904 2.545443 17 H 4.278054 4.313624 5.520126 5.520545 4.316875 18 H 2.772686 3.366052 4.633647 4.636379 3.373469 19 O 2.961861 2.489643 3.798711 4.241496 3.493704 20 H 3.272701 3.287570 2.189293 1.104435 2.185540 21 H 2.753869 2.187401 1.104684 2.188693 3.283600 22 H 3.928125 3.374979 3.418509 2.800924 2.221321 23 H 3.478879 2.220411 2.798750 3.414827 3.374649 6 7 8 9 10 6 C 0.000000 7 H 2.162096 0.000000 8 H 3.356201 2.463205 0.000000 9 H 3.868508 4.224243 2.554432 0.000000 10 H 3.442388 4.895500 4.213568 2.331064 0.000000 11 H 2.191464 4.322149 4.818435 4.216821 2.558620 12 H 1.078213 2.617000 4.321292 4.893498 4.226971 13 C 2.497200 3.888310 3.512665 3.323606 2.719769 14 O 2.949206 4.237194 4.332360 4.699857 4.085997 15 C 3.204404 3.713345 3.874539 5.003783 5.002636 16 C 2.885970 3.324358 2.199774 2.721092 3.318574 17 H 4.277831 4.702663 4.752339 5.900718 5.898392 18 H 2.775034 3.062718 3.902872 5.314254 5.315946 19 O 3.443185 3.467047 2.777384 4.088972 4.696646 20 H 2.757932 4.128038 4.189852 2.914386 1.764912 21 H 3.267262 3.310574 2.533490 1.763470 2.914547 22 H 3.478150 4.955236 4.285177 3.529220 2.577561 23 H 3.927036 4.250854 2.532594 2.576900 3.519175 11 12 13 14 15 11 H 0.000000 12 H 2.463227 0.000000 13 C 2.199633 3.323721 0.000000 14 O 2.769432 3.454554 1.447013 0.000000 15 C 3.877020 3.716338 2.346540 1.440224 0.000000 16 C 3.512965 3.889426 1.556767 2.383977 2.346469 17 H 4.753031 4.704863 3.186728 2.056527 1.098512 18 H 3.909654 3.069196 2.881546 2.085583 1.099701 19 O 4.335726 4.248450 2.382294 2.302064 1.439130 20 H 2.532848 3.312965 3.458370 4.640820 5.363311 21 H 4.186611 4.120521 3.943476 5.181157 5.360674 22 H 2.532744 4.250480 1.107286 2.019304 3.134875 23 H 4.283982 4.955320 2.255151 3.130838 3.136867 16 17 18 19 20 16 C 0.000000 17 H 3.187423 0.000000 18 H 2.880059 1.863415 0.000000 19 O 1.448237 2.052463 2.088461 0.000000 20 H 3.944305 6.400440 5.311841 5.188363 0.000000 21 H 3.458326 6.398802 5.306543 4.647265 2.308711 22 H 2.254713 3.740299 3.844813 3.123682 3.794771 23 H 1.107244 3.743993 3.844407 2.017464 4.483858 21 22 23 21 H 0.000000 22 H 4.487024 0.000000 23 H 3.793834 2.478654 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 -0.600269 -0.666481 1.472589 2 6 0 -0.722252 -1.302253 0.104565 3 6 0 -2.041170 -0.776992 -0.532161 4 6 0 -2.042492 0.770017 -0.539832 5 6 0 -0.727248 1.302824 0.093791 6 6 0 -0.601367 0.675296 1.467113 7 1 0 -0.523167 -1.300895 2.340734 8 1 0 -0.705005 -2.409291 0.148527 9 1 0 -2.157311 -1.175565 -1.552605 10 1 0 -2.156125 1.155457 -1.566401 11 1 0 -0.709358 2.409111 0.131172 12 1 0 -0.528068 1.316083 2.331152 13 6 0 0.427467 0.775839 -0.806078 14 8 0 1.723361 1.152371 -0.283845 15 6 0 2.322128 0.001377 0.341405 16 6 0 0.428219 -0.780922 -0.801853 17 1 0 3.389175 0.002714 0.080374 18 1 0 2.090154 0.001537 1.416361 19 8 0 1.731375 -1.149674 -0.288826 20 1 0 -2.906772 1.153468 0.030922 21 1 0 -2.903889 -1.155199 0.044903 22 1 0 0.408315 1.233705 -1.814083 23 1 0 0.406069 -1.244938 -1.806934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261003 1.1671850 1.0605966 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8971250093 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004175 0.002113 0.000998 Ang= -0.55 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) = -0.114008526240 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.000158213 0.000576043 -0.000146779 2 6 0.001047330 0.000347932 0.000024849 3 6 -0.000676366 0.000061865 0.000408323 4 6 0.000310009 -0.000237474 0.000438813 5 6 0.000452535 0.000048739 0.001458587 6 6 0.000338980 -0.000064461 -0.000655015 7 1 0.000049381 -0.000063994 0.000094753 8 1 -0.000625157 0.000158687 -0.000107956 9 1 0.000444618 0.000242387 -0.000095616 10 1 0.000071076 0.000166157 -0.000168060 11 1 -0.000219068 -0.000332247 0.000032333 12 1 0.000005758 0.000242087 0.000083350 13 6 -0.001435028 0.001106641 -0.000303276 14 8 0.000904766 -0.000776333 -0.000951785 15 6 -0.000291078 0.000170333 0.000253017 16 6 0.000122980 -0.000497642 0.001897401 17 1 -0.000016663 0.000094072 -0.000298407 18 1 0.000349621 0.000080514 0.000081543 19 8 0.000297217 -0.000757150 -0.002440578 20 1 -0.000179257 0.000138957 0.000139847 21 1 -0.000080569 -0.000027854 0.000434542 22 1 -0.000042587 -0.000798906 0.000253294 23 1 -0.000670283 0.000121647 -0.000433180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440578 RMS 0.000597893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231050 RMS 0.000314411 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.15D-04 DEPred=-1.58D-04 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D+00 6.8025D-01 Trust test= 7.28D-01 RLast= 2.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00382 0.00434 0.00704 0.00782 0.01183 Eigenvalues --- 0.01444 0.01899 0.02655 0.03162 0.03692 Eigenvalues --- 0.03996 0.04398 0.04477 0.04824 0.04866 Eigenvalues --- 0.05033 0.05109 0.05361 0.06490 0.06696 Eigenvalues --- 0.07550 0.07664 0.07843 0.08025 0.08248 Eigenvalues --- 0.08444 0.08492 0.08920 0.09956 0.10111 Eigenvalues --- 0.11324 0.11741 0.12458 0.15603 0.16000 Eigenvalues --- 0.16310 0.16442 0.18367 0.20075 0.20756 Eigenvalues --- 0.22364 0.24225 0.24882 0.25562 0.27101 Eigenvalues --- 0.28650 0.30024 0.31273 0.31537 0.32359 Eigenvalues --- 0.33238 0.33596 0.33715 0.33823 0.34039 Eigenvalues --- 0.36804 0.37223 0.37277 0.37517 0.38185 Eigenvalues --- 0.38997 0.42663 0.52169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.32112999D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72319 0.25219 -0.07549 0.10012 Iteration 1 RMS(Cart)= 0.00561756 RMS(Int)= 0.00015600 Iteration 2 RMS(Cart)= 0.00005320 RMS(Int)= 0.00015081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86003 -0.00004 0.00134 0.00012 0.00146 2.86150 R2 2.53561 -0.00022 -0.00117 0.00016 -0.00099 2.53463 R3 2.03714 0.00008 -0.00001 0.00032 0.00031 2.03745 R4 2.94025 -0.00084 -0.00097 -0.00246 -0.00345 2.93680 R5 2.09390 -0.00049 -0.00050 -0.00115 -0.00165 2.09225 R6 2.93788 -0.00117 -0.00091 -0.00131 -0.00221 2.93567 R7 2.92346 -0.00026 -0.00045 -0.00022 -0.00076 2.92270 R8 2.08184 0.00049 0.00130 0.00037 0.00166 2.08350 R9 2.08755 -0.00018 -0.00049 0.00002 -0.00047 2.08708 R10 2.93682 -0.00026 -0.00032 -0.00069 -0.00104 2.93578 R11 2.08326 0.00022 0.00065 -0.00001 0.00064 2.08390 R12 2.08708 -0.00008 -0.00017 -0.00014 -0.00031 2.08677 R13 2.86320 -0.00065 0.00219 -0.00404 -0.00185 2.86135 R14 2.09205 -0.00012 0.00022 -0.00041 -0.00020 2.09185 R15 2.94024 -0.00131 -0.00086 -0.00299 -0.00383 2.93641 R16 2.03753 -0.00002 -0.00010 0.00021 0.00011 2.03764 R17 2.73446 -0.00155 -0.00139 -0.00447 -0.00586 2.72859 R18 2.94186 0.00008 0.00086 0.00142 0.00229 2.94416 R19 2.09247 -0.00074 -0.00102 -0.00058 -0.00160 2.09087 R20 2.72163 -0.00022 -0.00148 0.00088 -0.00054 2.72109 R21 2.07589 -0.00020 0.00053 -0.00091 -0.00038 2.07550 R22 2.07813 -0.00032 -0.00016 -0.00081 -0.00097 2.07716 R23 2.71956 0.00001 -0.00087 0.00167 0.00083 2.72040 R24 2.73677 -0.00223 -0.00512 -0.00495 -0.01009 2.72668 R25 2.09239 -0.00066 -0.00099 -0.00020 -0.00119 2.09120 A1 2.00019 0.00000 0.00020 0.00056 0.00075 2.00094 A2 2.07885 -0.00009 -0.00063 -0.00037 -0.00100 2.07785 A3 2.20414 0.00009 0.00043 -0.00018 0.00025 2.20439 A4 1.87173 0.00002 0.00148 -0.00100 0.00048 1.87221 A5 1.96338 -0.00004 -0.00243 -0.00136 -0.00378 1.95960 A6 1.90339 -0.00011 -0.00161 0.00005 -0.00159 1.90180 A7 1.94627 0.00005 0.00156 0.00147 0.00299 1.94926 A8 1.84990 -0.00004 0.00016 -0.00023 -0.00002 1.84988 A9 1.92479 0.00011 0.00091 0.00107 0.00200 1.92679 A10 1.91807 0.00003 -0.00015 0.00025 0.00012 1.91819 A11 1.92441 0.00012 -0.00044 0.00220 0.00178 1.92619 A12 1.90991 -0.00030 0.00068 -0.00441 -0.00371 1.90620 A13 1.93596 -0.00010 -0.00129 -0.00031 -0.00162 1.93434 A14 1.92227 0.00018 0.00168 0.00102 0.00273 1.92500 A15 1.85216 0.00007 -0.00050 0.00121 0.00069 1.85286 A16 1.91781 -0.00001 0.00038 0.00000 0.00038 1.91819 A17 1.93300 0.00004 -0.00030 0.00073 0.00042 1.93341 A18 1.92335 0.00013 0.00117 0.00061 0.00180 1.92515 A19 1.92519 0.00009 -0.00051 0.00073 0.00022 1.92541 A20 1.90980 -0.00024 -0.00025 -0.00203 -0.00226 1.90755 A21 1.85373 -0.00001 -0.00054 -0.00008 -0.00063 1.85311 A22 1.87325 -0.00002 0.00054 -0.00075 -0.00020 1.87305 A23 1.94985 0.00007 -0.00029 0.00099 0.00067 1.95052 A24 1.85060 -0.00011 0.00084 -0.00120 -0.00031 1.85028 A25 1.96268 -0.00020 -0.00152 -0.00233 -0.00384 1.95885 A26 1.89894 0.00017 -0.00112 0.00260 0.00145 1.90038 A27 1.92410 0.00009 0.00161 0.00078 0.00240 1.92649 A28 2.00197 -0.00002 -0.00043 -0.00022 -0.00065 2.00131 A29 2.20306 0.00019 0.00049 0.00100 0.00149 2.20455 A30 2.07814 -0.00017 -0.00007 -0.00076 -0.00082 2.07732 A31 1.94741 -0.00018 -0.00430 0.00334 -0.00114 1.94627 A32 1.91504 -0.00002 -0.00072 0.00016 -0.00056 1.91448 A33 1.95370 0.00022 0.00205 -0.00018 0.00196 1.95566 A34 1.83258 0.00006 0.00072 -0.00076 0.00027 1.83284 A35 1.80949 0.00012 0.00477 -0.00087 0.00384 1.81333 A36 1.99982 -0.00021 -0.00267 -0.00155 -0.00428 1.99553 A37 1.89764 -0.00009 0.00256 -0.00074 0.00288 1.90052 A38 1.87518 -0.00014 0.00013 -0.00127 -0.00137 1.87381 A39 1.91405 0.00015 -0.00217 0.00175 -0.00056 1.91348 A40 1.85295 -0.00017 0.00510 -0.00340 0.00254 1.85548 A41 2.02325 0.00007 0.00013 0.00069 0.00084 2.02410 A42 1.87093 0.00021 -0.00012 0.00185 0.00151 1.87244 A43 1.91941 -0.00015 -0.00248 -0.00006 -0.00269 1.91672 A44 1.91406 0.00009 0.00052 -0.00036 0.00014 1.91420 A45 1.95408 -0.00031 -0.00506 0.00033 -0.00491 1.94917 A46 1.95401 0.00005 0.00112 -0.00025 0.00093 1.95494 A47 1.82970 0.00011 0.00198 -0.00015 0.00210 1.83180 A48 2.00050 -0.00015 -0.00328 -0.00092 -0.00424 1.99626 A49 1.80581 0.00018 0.00466 0.00148 0.00605 1.81185 A50 1.89742 0.00013 0.00287 0.00019 0.00404 1.90146 D1 -1.00795 0.00006 0.00264 -0.00117 0.00147 -1.00648 D2 3.12912 0.00001 0.00123 -0.00145 -0.00021 3.12891 D3 0.98792 -0.00003 0.00278 -0.00193 0.00091 0.98883 D4 2.13282 0.00004 0.00172 0.00361 0.00531 2.13813 D5 -0.01329 -0.00001 0.00031 0.00333 0.00363 -0.00967 D6 -2.15449 -0.00005 0.00186 0.00285 0.00475 -2.14975 D7 0.00206 -0.00015 -0.00311 0.00172 -0.00140 0.00067 D8 3.13743 0.00000 0.00190 0.00512 0.00700 -3.13875 D9 -3.13864 -0.00013 -0.00211 -0.00346 -0.00556 3.13899 D10 -0.00327 0.00003 0.00291 -0.00006 0.00284 -0.00043 D11 0.95816 -0.00007 0.00005 -0.00219 -0.00212 0.95604 D12 3.09753 -0.00009 -0.00196 -0.00094 -0.00289 3.09463 D13 -1.15473 -0.00012 -0.00242 -0.00080 -0.00321 -1.15794 D14 3.11481 -0.00008 -0.00100 -0.00363 -0.00461 3.11020 D15 -1.02901 -0.00010 -0.00301 -0.00239 -0.00539 -1.03439 D16 1.00192 -0.00013 -0.00347 -0.00225 -0.00570 0.99622 D17 -1.07333 0.00006 0.00112 -0.00166 -0.00052 -1.07384 D18 1.06604 0.00004 -0.00088 -0.00042 -0.00129 1.06475 D19 3.09697 0.00001 -0.00134 -0.00027 -0.00161 3.09536 D20 -0.93649 0.00010 0.00046 -0.00107 -0.00066 -0.93714 D21 1.08686 0.00011 0.00022 -0.00127 -0.00089 1.08597 D22 3.10577 0.00018 0.00351 0.00063 0.00414 3.10990 D23 1.07351 0.00005 0.00149 -0.00232 -0.00086 1.07265 D24 3.09686 0.00006 0.00125 -0.00253 -0.00109 3.09576 D25 -1.16742 0.00013 0.00454 -0.00062 0.00393 -1.16349 D26 -3.10067 0.00015 0.00400 -0.00010 0.00384 -3.09683 D27 -1.07732 0.00016 0.00377 -0.00031 0.00361 -1.07371 D28 0.94159 0.00023 0.00706 0.00160 0.00863 0.95022 D29 -0.00214 -0.00003 -0.00134 0.00256 0.00121 -0.00093 D30 2.12921 0.00010 -0.00194 0.00397 0.00202 2.13124 D31 -2.10797 0.00020 -0.00208 0.00470 0.00262 -2.10535 D32 -2.13467 -0.00013 0.00014 -0.00018 -0.00003 -2.13470 D33 -0.00331 0.00000 -0.00045 0.00123 0.00078 -0.00253 D34 2.04270 0.00009 -0.00059 0.00195 0.00138 2.04407 D35 2.10330 -0.00027 0.00053 -0.00211 -0.00158 2.10172 D36 -2.04853 -0.00014 -0.00007 -0.00070 -0.00077 -2.04930 D37 -0.00252 -0.00005 -0.00021 0.00003 -0.00018 -0.00270 D38 -0.95294 -0.00009 0.00129 -0.00277 -0.00150 -0.95444 D39 -3.11204 0.00013 0.00300 0.00003 0.00301 -3.10903 D40 1.07449 0.00005 0.00066 -0.00073 -0.00009 1.07440 D41 -3.08892 -0.00018 0.00175 -0.00418 -0.00243 -3.09135 D42 1.03516 0.00004 0.00347 -0.00138 0.00208 1.03724 D43 -1.06150 -0.00005 0.00113 -0.00214 -0.00101 -1.06251 D44 1.16104 -0.00008 0.00285 -0.00332 -0.00047 1.16057 D45 -0.99806 0.00014 0.00457 -0.00052 0.00404 -0.99402 D46 -3.09472 0.00006 0.00223 -0.00127 0.00095 -3.09377 D47 1.00493 0.00004 0.00097 -0.00041 0.00056 1.00549 D48 -2.13092 -0.00010 -0.00365 -0.00355 -0.00719 -2.13810 D49 -3.12703 -0.00001 0.00002 -0.00119 -0.00119 -3.12822 D50 0.02031 -0.00015 -0.00460 -0.00434 -0.00894 0.01137 D51 -0.99033 0.00009 0.00027 0.00009 0.00031 -0.99002 D52 2.15701 -0.00005 -0.00435 -0.00306 -0.00744 2.14957 D53 -3.09337 0.00007 0.00429 -0.00408 0.00001 -3.09336 D54 -1.06982 0.00003 0.00222 -0.00294 -0.00068 -1.07050 D55 1.17076 -0.00010 -0.00028 -0.00501 -0.00530 1.16546 D56 -1.08338 0.00008 0.00481 -0.00433 0.00031 -1.08307 D57 0.94017 0.00004 0.00274 -0.00319 -0.00039 0.93979 D58 -3.10244 -0.00009 0.00023 -0.00526 -0.00501 -3.10744 D59 1.07647 0.00000 0.00319 -0.00498 -0.00195 1.07452 D60 3.10002 -0.00004 0.00113 -0.00384 -0.00264 3.09737 D61 -0.94259 -0.00018 -0.00138 -0.00591 -0.00726 -0.94986 D62 1.81164 -0.00015 0.01960 -0.01091 0.00871 1.82035 D63 -0.26173 -0.00006 0.02226 -0.01239 0.00982 -0.25191 D64 -2.36587 0.00009 0.02277 -0.00992 0.01278 -2.35309 D65 -0.00356 0.00004 -0.00255 0.00432 0.00177 -0.00180 D66 -2.10430 0.00029 0.00204 0.00420 0.00629 -2.09801 D67 2.21143 0.00008 -0.00312 0.00295 -0.00020 2.21123 D68 2.09145 -0.00015 -0.00758 0.00792 0.00028 2.09173 D69 -0.00928 0.00010 -0.00300 0.00779 0.00480 -0.00448 D70 -1.97673 -0.00011 -0.00815 0.00655 -0.00169 -1.97843 D71 -2.21843 -0.00007 -0.00272 0.00566 0.00297 -2.21546 D72 1.96402 0.00019 0.00186 0.00553 0.00749 1.97151 D73 -0.00343 -0.00003 -0.00329 0.00429 0.00100 -0.00243 D74 2.43679 -0.00001 -0.03102 0.01168 -0.01920 2.41758 D75 -1.63347 0.00008 -0.03219 0.01284 -0.01945 -1.65293 D76 0.43946 -0.00011 -0.03342 0.01177 -0.02151 0.41795 D77 -0.44597 0.00011 0.03125 -0.00650 0.02459 -0.42139 D78 -2.44621 0.00025 0.02870 -0.00429 0.02425 -2.42195 D79 1.62342 0.00011 0.03024 -0.00639 0.02394 1.64736 D80 -1.79660 -0.00013 -0.01649 -0.00021 -0.01672 -1.81332 D81 0.27735 -0.00012 -0.01734 -0.00055 -0.01784 0.25950 D82 2.37933 -0.00015 -0.01801 -0.00098 -0.01896 2.36037 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.031869 0.001800 NO RMS Displacement 0.005622 0.001200 NO Predicted change in Energy=-4.276763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599996 1.129468 1.099682 2 6 0 0.887726 1.410246 1.127333 3 6 0 1.350197 1.592980 -0.345052 4 6 0 0.500294 2.687474 -1.031934 5 6 0 -0.544199 3.252434 -0.030250 6 6 0 -1.337293 2.078420 0.503964 7 1 0 -0.969508 0.219878 1.545286 8 1 0 1.456530 0.609569 1.638418 9 1 0 2.422118 1.848412 -0.381589 10 1 0 1.142059 3.498712 -1.414155 11 1 0 -1.192449 4.016471 -0.500757 12 1 0 -2.408640 2.072042 0.382124 13 6 0 0.273063 3.878565 1.133618 14 8 0 -0.590345 4.387608 2.172983 15 6 0 -0.562724 3.478161 3.289034 16 6 0 1.130718 2.776850 1.824962 17 1 0 -0.523731 4.083803 4.204435 18 1 0 -1.403649 2.774411 3.212911 19 8 0 0.682785 2.762263 3.196491 20 1 0 -0.024264 2.270696 -1.909742 21 1 0 1.244461 0.633155 -0.881083 22 1 0 0.847765 4.765937 0.807272 23 1 0 2.208100 3.017665 1.901461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514239 0.000000 3 C 2.470901 1.554088 0.000000 4 C 2.860386 2.538474 1.546629 0.000000 5 C 2.405585 2.604624 2.538035 1.553549 0.000000 6 C 1.341267 2.405361 2.859910 2.471165 1.514163 7 H 1.078172 2.245213 3.292388 3.858939 3.443776 8 H 2.188569 1.107172 2.216429 3.516086 3.711079 9 H 3.441543 2.196177 1.102540 2.195536 3.300568 10 H 3.868779 3.299324 2.195021 1.102752 2.195294 11 H 3.353683 3.710824 3.516050 2.216701 1.106959 12 H 2.162066 3.443740 3.858386 3.292448 2.244887 13 C 2.884599 2.543707 2.927556 2.481924 1.553881 14 O 3.430385 3.484646 4.232747 3.788329 2.478908 15 C 3.211076 3.324610 4.518823 4.519509 3.327002 16 C 2.497052 1.553492 2.481669 2.926991 2.544276 17 H 4.286421 4.313777 5.514856 5.515245 4.315571 18 H 2.795967 3.385407 4.651725 4.653092 3.388990 19 O 2.950958 2.480194 3.788824 4.233021 3.486777 20 H 3.269633 3.285715 2.190136 1.104270 2.183261 21 H 2.751686 2.182857 1.104433 2.190153 3.283876 22 H 3.924974 3.371156 3.412908 2.797038 2.220293 23 H 3.477576 2.219562 2.795093 3.410342 3.370723 6 7 8 9 10 6 C 0.000000 7 H 2.161896 0.000000 8 H 3.354096 2.458901 0.000000 9 H 3.869145 4.227067 2.558813 0.000000 10 H 3.441453 4.895688 4.214765 2.329856 0.000000 11 H 2.187804 4.318577 4.816653 4.216607 2.559746 12 H 1.078272 2.618121 4.319334 4.895865 4.227230 13 C 2.496043 3.885799 3.513083 3.322019 2.718565 14 O 2.945489 4.231753 4.330015 4.695560 4.081534 15 C 3.211830 3.717867 3.876950 5.003883 5.002669 16 C 2.885120 3.320734 2.199559 2.720033 3.318598 17 H 4.286833 4.711656 4.751440 5.891232 5.889461 18 H 2.797714 3.081410 3.917422 5.330516 5.330571 19 O 3.434830 3.452574 2.767736 4.082041 4.691625 20 H 2.754449 4.127536 4.188261 2.915194 1.764635 21 H 3.266895 3.310547 2.528520 1.764432 2.916517 22 H 3.476956 4.951140 4.282148 3.521921 2.574336 23 H 3.924919 4.248725 2.536331 2.573961 3.515844 11 12 13 14 15 11 H 0.000000 12 H 2.457520 0.000000 13 C 2.199528 3.319608 0.000000 14 O 2.765711 3.446044 1.443910 0.000000 15 C 3.879284 3.719503 2.346206 1.439940 0.000000 16 C 3.513223 3.886591 1.557980 2.382796 2.345867 17 H 4.752952 4.712762 3.179138 2.055124 1.098308 18 H 3.921562 3.084912 2.890324 2.084542 1.099187 19 O 4.331187 4.237213 2.381060 2.304381 1.439572 20 H 2.529353 3.313211 3.454806 4.633617 5.364251 21 H 4.186885 4.124468 3.941487 5.175881 5.361889 22 H 2.536753 4.247587 1.106442 2.019024 3.131611 23 H 4.281588 4.951452 2.252798 3.127580 3.132871 16 17 18 19 20 16 C 0.000000 17 H 3.179186 0.000000 18 H 2.889537 1.863299 0.000000 19 O 1.442896 2.053802 2.086534 0.000000 20 H 3.941850 6.396873 5.328978 5.178336 0.000000 21 H 3.454134 6.394996 5.325246 4.634133 2.312865 22 H 2.252159 3.726530 3.849953 3.122546 3.790623 23 H 1.106614 3.728705 3.850169 2.017155 4.479584 21 22 23 21 H 0.000000 22 H 4.481941 0.000000 23 H 3.789068 2.470671 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 -0.600470 -0.666337 1.471814 2 6 0 -0.723296 -1.302093 0.103002 3 6 0 -2.039543 -0.775622 -0.533798 4 6 0 -2.040112 0.770997 -0.538984 5 6 0 -0.725305 1.302519 0.095273 6 6 0 -0.601047 0.674924 1.467634 7 1 0 -0.519648 -1.301933 2.338960 8 1 0 -0.705790 -2.408093 0.150820 9 1 0 -2.155999 -1.171151 -1.556339 10 1 0 -2.154331 1.158689 -1.565002 11 1 0 -0.707905 2.408541 0.137356 12 1 0 -0.521150 1.316175 2.330816 13 6 0 0.427582 0.777020 -0.804310 14 8 0 1.720178 1.152344 -0.281621 15 6 0 2.326972 0.000205 0.333036 16 6 0 0.427710 -0.780956 -0.800844 17 1 0 3.388877 0.000275 0.052612 18 1 0 2.113860 0.001636 1.411365 19 8 0 1.722153 -1.152036 -0.282515 20 1 0 -2.902740 1.155764 0.033064 21 1 0 -2.900512 -1.157077 0.043262 22 1 0 0.406996 1.230719 -1.813245 23 1 0 0.404752 -1.239944 -1.807521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273709 1.1693982 1.0618085 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 388.0483350439 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 -0.000346 0.000363 Ang= -0.06 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) = -0.114051831980 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 0.000006145 0.000002773 0.000302138 2 6 0.000119721 -0.000034067 0.000036258 3 6 -0.000013172 -0.000098417 -0.000210190 4 6 0.000368515 -0.000047081 -0.000201310 5 6 0.000006401 0.000189446 0.000353291 6 6 -0.000246001 0.000011657 0.000003655 7 1 0.000075803 -0.000070092 -0.000059149 8 1 -0.000093242 -0.000030743 0.000029797 9 1 0.000105901 0.000043965 -0.000016244 10 1 0.000036393 0.000036981 -0.000098364 11 1 -0.000065309 0.000038550 -0.000078564 12 1 0.000031818 -0.000002416 -0.000075799 13 6 -0.000232055 0.000315600 -0.000485632 14 8 0.000126859 0.000229128 0.000260459 15 6 -0.000340322 0.000005076 0.000035001 16 6 0.000431814 -0.000151778 -0.000276475 17 1 0.000014397 0.000023092 -0.000067540 18 1 0.000134023 -0.000084482 0.000018287 19 8 -0.000172936 -0.000132799 0.000805326 20 1 -0.000048361 -0.000072974 -0.000029033 21 1 -0.000031770 -0.000000169 -0.000069241 22 1 -0.000021858 -0.000227816 0.000032994 23 1 -0.000192763 0.000056565 -0.000209666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805326 RMS 0.000188008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765334 RMS 0.000097732 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -4.33D-05 DEPred=-4.28D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 5.0454D+00 2.2504D-01 Trust test= 1.01D+00 RLast= 7.50D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00375 0.00454 0.00705 0.00802 0.01184 Eigenvalues --- 0.01418 0.01882 0.02509 0.03075 0.03688 Eigenvalues --- 0.04002 0.04224 0.04450 0.04813 0.04831 Eigenvalues --- 0.05034 0.05109 0.05337 0.06398 0.06670 Eigenvalues --- 0.07546 0.07622 0.07862 0.07998 0.08243 Eigenvalues --- 0.08401 0.08579 0.08927 0.09921 0.10109 Eigenvalues --- 0.11353 0.11689 0.12470 0.15800 0.16020 Eigenvalues --- 0.16130 0.16496 0.18389 0.20543 0.21596 Eigenvalues --- 0.23542 0.24584 0.25183 0.26063 0.26722 Eigenvalues --- 0.29657 0.30183 0.31452 0.31536 0.33206 Eigenvalues --- 0.33420 0.33575 0.33728 0.33838 0.34063 Eigenvalues --- 0.36817 0.37217 0.37264 0.37400 0.37731 Eigenvalues --- 0.39522 0.42502 0.52584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.27785343D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91165 0.13604 -0.08722 0.02741 0.01213 Iteration 1 RMS(Cart)= 0.00120132 RMS(Int)= 0.00003263 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00003257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86150 0.00002 0.00027 -0.00025 0.00002 2.86152 R2 2.53463 0.00019 0.00012 0.00005 0.00018 2.53481 R3 2.03745 0.00001 0.00009 -0.00002 0.00007 2.03752 R4 2.93680 0.00032 0.00026 0.00058 0.00084 2.93764 R5 2.09225 -0.00001 -0.00004 -0.00021 -0.00025 2.09200 R6 2.93567 0.00005 0.00032 -0.00080 -0.00048 2.93519 R7 2.92270 0.00000 0.00001 -0.00009 -0.00010 2.92261 R8 2.08350 0.00011 0.00031 0.00007 0.00038 2.08388 R9 2.08708 0.00004 -0.00014 0.00019 0.00005 2.08713 R10 2.93578 0.00045 0.00003 0.00150 0.00153 2.93731 R11 2.08390 0.00008 0.00024 0.00000 0.00024 2.08414 R12 2.08677 0.00007 -0.00019 0.00032 0.00014 2.08690 R13 2.86135 0.00015 0.00031 0.00004 0.00036 2.86171 R14 2.09185 0.00010 -0.00004 0.00027 0.00023 2.09208 R15 2.93641 -0.00006 0.00028 -0.00101 -0.00073 2.93568 R16 2.03764 -0.00002 0.00010 -0.00012 -0.00002 2.03762 R17 2.72859 0.00026 0.00059 -0.00066 -0.00007 2.72852 R18 2.94416 0.00023 0.00061 0.00055 0.00116 2.94531 R19 2.09087 -0.00020 0.00039 -0.00103 -0.00064 2.09023 R20 2.72109 0.00015 0.00003 0.00017 0.00021 2.72130 R21 2.07550 -0.00004 -0.00002 -0.00027 -0.00029 2.07521 R22 2.07716 -0.00005 -0.00001 -0.00031 -0.00032 2.07684 R23 2.72040 0.00011 0.00008 0.00016 0.00025 2.72065 R24 2.72668 0.00077 0.00134 0.00086 0.00220 2.72888 R25 2.09120 -0.00019 0.00031 -0.00099 -0.00068 2.09051 A1 2.00094 0.00001 0.00007 0.00008 0.00014 2.00107 A2 2.07785 -0.00008 0.00006 -0.00055 -0.00049 2.07736 A3 2.20439 0.00007 -0.00013 0.00049 0.00035 2.20475 A4 1.87221 0.00004 -0.00012 0.00063 0.00051 1.87273 A5 1.95960 -0.00004 -0.00041 -0.00084 -0.00124 1.95836 A6 1.90180 -0.00006 0.00008 -0.00082 -0.00075 1.90106 A7 1.94926 -0.00001 0.00021 0.00047 0.00067 1.94994 A8 1.84988 0.00004 -0.00011 0.00054 0.00044 1.85033 A9 1.92679 0.00003 0.00034 0.00008 0.00042 1.92721 A10 1.91819 0.00001 -0.00008 0.00003 -0.00005 1.91814 A11 1.92619 0.00002 0.00011 0.00019 0.00030 1.92649 A12 1.90620 0.00002 0.00081 -0.00061 0.00020 1.90641 A13 1.93434 -0.00003 -0.00040 -0.00006 -0.00047 1.93388 A14 1.92500 -0.00003 0.00016 -0.00038 -0.00022 1.92478 A15 1.85286 0.00001 -0.00059 0.00084 0.00025 1.85311 A16 1.91819 -0.00003 0.00029 -0.00042 -0.00013 1.91806 A17 1.93341 0.00003 -0.00031 0.00093 0.00062 1.93403 A18 1.92515 -0.00003 0.00021 -0.00079 -0.00057 1.92458 A19 1.92541 0.00003 -0.00010 0.00096 0.00086 1.92627 A20 1.90755 0.00000 0.00042 -0.00109 -0.00067 1.90687 A21 1.85311 -0.00001 -0.00052 0.00040 -0.00011 1.85299 A22 1.87305 0.00000 0.00009 -0.00048 -0.00039 1.87266 A23 1.95052 -0.00003 0.00019 -0.00045 -0.00027 1.95025 A24 1.85028 0.00004 -0.00022 0.00007 -0.00014 1.85015 A25 1.95885 0.00000 -0.00039 -0.00016 -0.00054 1.95830 A26 1.90038 -0.00002 -0.00004 0.00082 0.00077 1.90116 A27 1.92649 0.00002 0.00037 0.00022 0.00059 1.92709 A28 2.00131 -0.00003 0.00005 -0.00024 -0.00019 2.00113 A29 2.20455 0.00005 -0.00009 0.00041 0.00032 2.20487 A30 2.07732 -0.00002 0.00004 -0.00017 -0.00013 2.07719 A31 1.94627 0.00008 0.00106 0.00095 0.00197 1.94824 A32 1.91448 -0.00001 -0.00011 -0.00012 -0.00023 1.91425 A33 1.95566 0.00000 -0.00015 0.00001 -0.00013 1.95553 A34 1.83284 -0.00006 -0.00027 -0.00050 -0.00071 1.83213 A35 1.81333 0.00003 0.00003 0.00068 0.00069 1.81402 A36 1.99553 -0.00004 -0.00048 -0.00095 -0.00145 1.99408 A37 1.90052 0.00012 0.00007 -0.00014 0.00014 1.90066 A38 1.87381 -0.00007 -0.00004 -0.00074 -0.00083 1.87298 A39 1.91348 0.00011 0.00001 0.00132 0.00129 1.91477 A40 1.85548 0.00005 -0.00031 -0.00030 -0.00042 1.85506 A41 2.02410 0.00005 0.00002 0.00057 0.00060 2.02469 A42 1.87244 -0.00004 0.00008 0.00010 0.00013 1.87257 A43 1.91672 -0.00010 0.00021 -0.00106 -0.00087 1.91584 A44 1.91420 0.00001 0.00006 -0.00002 0.00004 1.91424 A45 1.94917 0.00004 0.00091 -0.00092 -0.00005 1.94912 A46 1.95494 -0.00001 -0.00017 0.00029 0.00012 1.95506 A47 1.83180 -0.00002 -0.00030 0.00019 -0.00005 1.83175 A48 1.99626 -0.00008 -0.00048 -0.00122 -0.00171 1.99455 A49 1.81185 0.00006 0.00004 0.00171 0.00173 1.81358 A50 1.90146 -0.00012 -0.00018 -0.00088 -0.00083 1.90063 D1 -1.00648 0.00002 -0.00054 0.00212 0.00158 -1.00490 D2 3.12891 0.00003 -0.00046 0.00163 0.00117 3.13008 D3 0.98883 0.00005 -0.00069 0.00267 0.00199 0.99082 D4 2.13813 -0.00006 -0.00060 -0.00313 -0.00373 2.13439 D5 -0.00967 -0.00005 -0.00052 -0.00362 -0.00414 -0.01380 D6 -2.14975 -0.00002 -0.00075 -0.00258 -0.00332 -2.15307 D7 0.00067 -0.00005 0.00092 -0.00342 -0.00250 -0.00183 D8 -3.13875 -0.00008 -0.00044 -0.00350 -0.00395 3.14048 D9 3.13899 0.00003 0.00099 0.00227 0.00326 -3.14094 D10 -0.00043 0.00001 -0.00037 0.00219 0.00182 0.00138 D11 0.95604 0.00002 -0.00011 0.00015 0.00004 0.95608 D12 3.09463 0.00000 -0.00060 0.00022 -0.00038 3.09425 D13 -1.15794 0.00003 -0.00077 0.00099 0.00022 -1.15773 D14 3.11020 -0.00001 -0.00057 -0.00018 -0.00074 3.10946 D15 -1.03439 -0.00003 -0.00105 -0.00011 -0.00116 -1.03555 D16 0.99622 0.00001 -0.00123 0.00066 -0.00056 0.99566 D17 -1.07384 0.00005 -0.00010 0.00053 0.00043 -1.07341 D18 1.06475 0.00003 -0.00058 0.00060 0.00002 1.06477 D19 3.09536 0.00007 -0.00076 0.00137 0.00061 3.09597 D20 -0.93714 -0.00005 -0.00007 -0.00089 -0.00098 -0.93812 D21 1.08597 -0.00005 0.00013 -0.00121 -0.00105 1.08492 D22 3.10990 0.00005 0.00065 0.00052 0.00116 3.11107 D23 1.07265 -0.00002 -0.00023 -0.00027 -0.00051 1.07213 D24 3.09576 -0.00001 -0.00003 -0.00059 -0.00058 3.09518 D25 -1.16349 0.00009 0.00049 0.00114 0.00163 -1.16186 D26 -3.09683 0.00001 0.00016 0.00066 0.00081 -3.09602 D27 -1.07371 0.00002 0.00036 0.00034 0.00074 -1.07298 D28 0.95022 0.00011 0.00088 0.00208 0.00295 0.95317 D29 -0.00093 -0.00001 0.00016 -0.00058 -0.00042 -0.00135 D30 2.13124 0.00003 0.00002 0.00097 0.00099 2.13222 D31 -2.10535 0.00002 -0.00068 0.00155 0.00087 -2.10448 D32 -2.13470 -0.00002 0.00034 -0.00079 -0.00045 -2.13515 D33 -0.00253 0.00002 0.00020 0.00075 0.00095 -0.00158 D34 2.04407 0.00001 -0.00050 0.00134 0.00083 2.04491 D35 2.10172 0.00000 0.00122 -0.00156 -0.00034 2.10138 D36 -2.04930 0.00004 0.00108 -0.00001 0.00107 -2.04823 D37 -0.00270 0.00003 0.00038 0.00057 0.00095 -0.00175 D38 -0.95444 0.00002 0.00015 -0.00021 -0.00005 -0.95449 D39 -3.10903 0.00004 0.00046 0.00061 0.00106 -3.10797 D40 1.07440 0.00001 0.00004 0.00055 0.00058 1.07499 D41 -3.09135 -0.00002 0.00042 -0.00173 -0.00131 -3.09267 D42 1.03724 0.00001 0.00072 -0.00092 -0.00020 1.03705 D43 -1.06251 -0.00002 0.00030 -0.00098 -0.00067 -1.06319 D44 1.16057 -0.00003 0.00086 -0.00213 -0.00127 1.15930 D45 -0.99402 0.00000 0.00116 -0.00132 -0.00015 -0.99417 D46 -3.09377 -0.00003 0.00075 -0.00138 -0.00063 -3.09440 D47 1.00549 0.00002 -0.00086 0.00261 0.00175 1.00724 D48 -2.13810 0.00004 0.00039 0.00269 0.00308 -2.13502 D49 -3.12822 -0.00002 -0.00081 0.00161 0.00079 -3.12743 D50 0.01137 0.00000 0.00044 0.00168 0.00213 0.01350 D51 -0.99002 -0.00002 -0.00063 0.00236 0.00173 -0.98829 D52 2.14957 0.00000 0.00063 0.00244 0.00306 2.15263 D53 -3.09336 0.00004 -0.00042 -0.00034 -0.00080 -3.09416 D54 -1.07050 0.00001 -0.00020 -0.00047 -0.00065 -1.07115 D55 1.16546 -0.00005 -0.00105 -0.00181 -0.00286 1.16260 D56 -1.08307 0.00005 -0.00045 -0.00047 -0.00095 -1.08402 D57 0.93979 0.00002 -0.00023 -0.00059 -0.00080 0.93898 D58 -3.10744 -0.00004 -0.00108 -0.00193 -0.00301 -3.11045 D59 1.07452 0.00004 -0.00073 0.00004 -0.00072 1.07380 D60 3.09737 0.00001 -0.00050 -0.00009 -0.00057 3.09680 D61 -0.94986 -0.00005 -0.00135 -0.00143 -0.00278 -0.95263 D62 1.82035 -0.00006 -0.00044 -0.00376 -0.00421 1.81614 D63 -0.25191 -0.00005 -0.00070 -0.00382 -0.00453 -0.25645 D64 -2.35309 0.00001 -0.00005 -0.00284 -0.00290 -2.35600 D65 -0.00180 0.00001 0.00038 0.00042 0.00080 -0.00099 D66 -2.09801 -0.00004 -0.00055 0.00141 0.00087 -2.09714 D67 2.21123 -0.00006 -0.00017 -0.00016 -0.00034 2.21089 D68 2.09173 0.00006 0.00142 0.00120 0.00261 2.09433 D69 -0.00448 0.00002 0.00049 0.00219 0.00267 -0.00181 D70 -1.97843 0.00000 0.00087 0.00062 0.00146 -1.97696 D71 -2.21546 0.00004 0.00105 0.00125 0.00231 -2.21316 D72 1.97151 0.00000 0.00012 0.00224 0.00237 1.97389 D73 -0.00243 -0.00002 0.00050 0.00067 0.00116 -0.00127 D74 2.41758 0.00006 0.00061 0.00380 0.00445 2.42203 D75 -1.65293 0.00014 0.00061 0.00489 0.00548 -1.64745 D76 0.41795 0.00011 0.00068 0.00417 0.00488 0.42283 D77 -0.42139 -0.00003 -0.00028 -0.00240 -0.00271 -0.42410 D78 -2.42195 0.00004 -0.00013 -0.00146 -0.00162 -2.42358 D79 1.64736 0.00007 -0.00035 -0.00156 -0.00188 1.64548 D80 -1.81332 -0.00002 -0.00048 0.00050 0.00002 -1.81330 D81 0.25950 0.00001 -0.00012 0.00011 0.00001 0.25951 D82 2.36037 -0.00006 -0.00076 -0.00040 -0.00116 2.35921 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.005554 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-5.058163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599805 1.130190 1.101453 2 6 0 0.888041 1.410510 1.127723 3 6 0 1.350132 1.592994 -0.345282 4 6 0 0.500362 2.687727 -1.031834 5 6 0 -0.544368 3.252867 -0.029247 6 6 0 -1.337344 2.078324 0.504513 7 1 0 -0.968357 0.218979 1.544624 8 1 0 1.455764 0.609366 1.638988 9 1 0 2.422218 1.848495 -0.382582 10 1 0 1.141872 3.498638 -1.415540 11 1 0 -1.193242 4.016388 -0.500015 12 1 0 -2.408390 2.070658 0.380231 13 6 0 0.273235 3.879132 1.133795 14 8 0 -0.587406 4.389943 2.174533 15 6 0 -0.563335 3.478311 3.289026 16 6 0 1.130945 2.776790 1.825450 17 1 0 -0.525947 4.082870 4.205025 18 1 0 -1.403607 2.774339 3.210231 19 8 0 0.682217 2.762035 3.197942 20 1 0 -0.025202 2.270285 -1.908815 21 1 0 1.243722 0.633281 -0.881439 22 1 0 0.849653 4.764547 0.806311 23 1 0 2.207857 3.018553 1.900322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 C 2.471736 1.554532 0.000000 4 C 2.861328 2.538752 1.546578 0.000000 5 C 2.405684 2.604737 2.538540 1.554356 0.000000 6 C 1.341364 2.405556 2.860108 2.471618 1.514353 7 H 1.078210 2.244942 3.291664 3.858755 3.444026 8 H 2.187593 1.107038 2.217207 3.516484 3.711015 9 H 3.442520 2.196941 1.102742 2.195306 3.301172 10 H 3.870173 3.300439 2.195519 1.102879 2.196728 11 H 3.353655 3.711047 3.516466 2.217311 1.107079 12 H 2.162319 3.443979 3.857592 3.291738 2.244965 13 C 2.884428 2.544035 2.928105 2.482132 1.553496 14 O 3.431858 3.485653 4.233963 3.789666 2.480210 15 C 3.209436 3.324684 4.519288 4.519547 3.325977 16 C 2.496189 1.553238 2.482236 2.927394 2.544254 17 H 4.284383 4.314007 5.515836 5.515833 4.314893 18 H 2.792180 3.383566 4.649765 4.650560 3.385484 19 O 2.949876 2.480885 3.790409 4.234335 3.487145 20 H 3.269816 3.285390 2.189726 1.104342 2.183524 21 H 2.752702 2.183420 1.104462 2.189966 3.284163 22 H 3.923849 3.369621 3.411069 2.795346 2.219601 23 H 3.476647 2.219151 2.794754 3.409182 3.369404 6 7 8 9 10 6 C 0.000000 7 H 2.162208 0.000000 8 H 3.353553 2.457167 0.000000 9 H 3.869633 4.226753 2.560511 0.000000 10 H 3.442442 4.896101 4.216226 2.330077 0.000000 11 H 2.187678 4.318731 4.816676 4.217239 2.561057 12 H 1.078260 2.618821 4.318742 4.895509 4.227089 13 C 2.496571 3.886779 3.513539 3.322802 2.720002 14 O 2.948722 4.235429 4.330602 4.696343 4.083314 15 C 3.211318 3.718901 3.876884 5.005051 5.004107 16 C 2.885339 3.320893 2.199546 2.721126 3.320422 17 H 4.286065 4.712018 4.751521 5.893237 5.891833 18 H 2.794590 3.081161 3.915598 5.329393 5.329336 19 O 3.435207 3.453258 2.768157 4.084399 4.694474 20 H 2.753674 4.125971 4.187937 2.914988 1.764719 21 H 3.266636 3.309187 2.529444 1.764782 2.916489 22 H 3.477044 4.951006 4.280917 3.519913 2.573818 23 H 3.924381 4.248820 2.537345 2.574226 3.515927 11 12 13 14 15 11 H 0.000000 12 H 2.457088 0.000000 13 C 2.199711 3.321076 0.000000 14 O 2.767633 3.451752 1.443873 0.000000 15 C 3.878549 3.721129 2.346386 1.440051 0.000000 16 C 3.513722 3.887695 1.558593 2.382615 2.346225 17 H 4.752589 4.713983 3.180040 2.054499 1.098155 18 H 3.918273 3.084421 2.888590 2.085433 1.099019 19 O 4.331932 4.239027 2.382409 2.304212 1.439704 20 H 2.529409 3.310463 3.454696 4.634950 5.363438 21 H 4.186847 4.122594 3.941898 5.177307 5.362129 22 H 2.537647 4.248932 1.106103 2.019282 3.132860 23 H 4.280744 4.951658 2.251871 3.125604 3.133590 16 17 18 19 20 16 C 0.000000 17 H 3.180175 0.000000 18 H 2.888179 1.863373 0.000000 19 O 1.444060 2.053894 2.085896 0.000000 20 H 3.941822 6.396503 5.325289 5.178921 0.000000 21 H 3.454649 6.395585 5.322991 4.635540 2.312023 22 H 2.251433 3.729372 3.849278 3.123778 3.789277 23 H 1.106253 3.730699 3.849438 2.019207 4.478390 21 22 23 21 H 0.000000 22 H 4.480084 0.000000 23 H 3.789100 2.467807 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 -0.599399 -0.669429 1.470355 2 6 0 -0.723406 -1.302361 0.100329 3 6 0 -2.040157 -0.774434 -0.535305 4 6 0 -2.040427 0.772142 -0.537757 5 6 0 -0.724832 1.302374 0.097921 6 6 0 -0.601425 0.671933 1.469263 7 1 0 -0.521712 -1.307267 2.336186 8 1 0 -0.705698 -2.408264 0.147209 9 1 0 -2.157100 -1.167724 -1.558871 10 1 0 -2.155902 1.162350 -1.562816 11 1 0 -0.707829 2.408409 0.142890 12 1 0 -0.524475 1.311551 2.333909 13 6 0 0.427492 0.778916 -0.802906 14 8 0 1.721454 1.152422 -0.282400 15 6 0 2.326525 0.000244 0.334140 16 6 0 0.427698 -0.779676 -0.802062 17 1 0 3.388842 0.000751 0.055885 18 1 0 2.110642 0.000280 1.411747 19 8 0 1.722998 -1.151789 -0.283374 20 1 0 -2.902535 1.155497 0.036161 21 1 0 -2.901152 -1.156520 0.041353 22 1 0 0.404918 1.232711 -1.811382 23 1 0 0.403966 -1.235096 -1.809943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270588 1.1689716 1.0615301 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 388.0187368582 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000849 0.000015 0.000003 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056494052 A.U. after 9 cycles NFock= 8 Conv=0.63D-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 -0.000063169 -0.000138433 -0.000249310 2 6 0.000029655 0.000051029 0.000047208 3 6 -0.000026761 -0.000014628 0.000014736 4 6 0.000048270 -0.000005212 -0.000025652 5 6 0.000048954 0.000024728 0.000064176 6 6 -0.000045200 0.000024742 0.000062520 7 1 0.000021517 0.000033245 0.000058276 8 1 0.000055075 -0.000039199 -0.000000349 9 1 0.000002673 -0.000022242 0.000051324 10 1 -0.000053904 -0.000020767 0.000030389 11 1 0.000016400 0.000020204 -0.000045232 12 1 0.000037755 0.000020496 0.000008681 13 6 -0.000025969 -0.000056384 -0.000126484 14 8 -0.000009384 0.000142611 0.000134442 15 6 -0.000085109 0.000024232 -0.000083734 16 6 0.000096477 0.000016852 0.000018461 17 1 -0.000000974 0.000035442 0.000008108 18 1 0.000019574 -0.000038924 -0.000014287 19 8 0.000121033 -0.000066649 0.000033932 20 1 -0.000041127 -0.000021410 -0.000026803 21 1 -0.000014532 0.000013558 -0.000006447 22 1 -0.000030322 -0.000010437 0.000023326 23 1 -0.000100933 0.000027147 0.000022718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249310 RMS 0.000060620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097178 RMS 0.000026076 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -4.66D-06 DEPred=-5.06D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D+00 5.8250D-02 Trust test= 9.22D-01 RLast= 1.94D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00354 0.00446 0.00706 0.00858 0.01187 Eigenvalues --- 0.01615 0.01928 0.02390 0.02993 0.03675 Eigenvalues --- 0.03984 0.04299 0.04445 0.04773 0.04830 Eigenvalues --- 0.05042 0.05117 0.05454 0.06369 0.06682 Eigenvalues --- 0.07411 0.07609 0.07861 0.08037 0.08228 Eigenvalues --- 0.08464 0.08577 0.09100 0.09905 0.10119 Eigenvalues --- 0.11350 0.11517 0.12470 0.15825 0.15954 Eigenvalues --- 0.16077 0.16544 0.18392 0.20726 0.21594 Eigenvalues --- 0.23744 0.24622 0.25190 0.26552 0.26814 Eigenvalues --- 0.29760 0.30218 0.31495 0.31619 0.32904 Eigenvalues --- 0.33296 0.33638 0.33741 0.33953 0.34048 Eigenvalues --- 0.36819 0.36953 0.37262 0.37348 0.37808 Eigenvalues --- 0.39802 0.42524 0.52542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.43889746D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89580 0.11891 0.02620 -0.04294 0.00202 Iteration 1 RMS(Cart)= 0.00127632 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.00005 0.00007 0.00012 0.00020 2.86171 R2 2.53481 0.00001 0.00002 0.00001 0.00003 2.53484 R3 2.03752 -0.00001 0.00004 -0.00006 -0.00001 2.03751 R4 2.93764 -0.00006 -0.00006 -0.00014 -0.00020 2.93744 R5 2.09200 0.00006 -0.00004 0.00012 0.00008 2.09208 R6 2.93519 0.00006 0.00014 0.00000 0.00014 2.93533 R7 2.92261 0.00001 0.00000 0.00000 0.00000 2.92261 R8 2.08388 0.00000 0.00004 -0.00005 -0.00002 2.08386 R9 2.08713 -0.00001 -0.00003 0.00005 0.00002 2.08716 R10 2.93731 -0.00001 -0.00020 0.00048 0.00028 2.93758 R11 2.08414 -0.00006 0.00004 -0.00018 -0.00014 2.08400 R12 2.08690 0.00005 -0.00009 0.00024 0.00014 2.08705 R13 2.86171 0.00001 -0.00003 0.00007 0.00005 2.86176 R14 2.09208 0.00002 -0.00006 0.00015 0.00009 2.09217 R15 2.93568 -0.00001 0.00012 -0.00047 -0.00036 2.93532 R16 2.03762 -0.00004 0.00007 -0.00016 -0.00009 2.03753 R17 2.72852 0.00010 0.00010 0.00013 0.00023 2.72876 R18 2.94531 0.00005 0.00017 0.00017 0.00034 2.94565 R19 2.09023 -0.00003 0.00031 -0.00046 -0.00015 2.09009 R20 2.72130 -0.00002 0.00009 -0.00006 0.00002 2.72132 R21 2.07521 0.00003 -0.00007 0.00002 -0.00005 2.07516 R22 2.07684 0.00001 -0.00002 -0.00004 -0.00006 2.07678 R23 2.72065 0.00009 0.00008 0.00022 0.00030 2.72095 R24 2.72888 -0.00002 0.00004 -0.00001 0.00004 2.72892 R25 2.09051 -0.00009 0.00027 -0.00057 -0.00030 2.09021 A1 2.00107 -0.00001 0.00002 0.00001 0.00003 2.00111 A2 2.07736 -0.00002 0.00011 -0.00030 -0.00019 2.07717 A3 2.20475 0.00003 -0.00013 0.00029 0.00016 2.20490 A4 1.87273 -0.00004 -0.00015 -0.00039 -0.00055 1.87218 A5 1.95836 0.00002 -0.00001 0.00004 0.00002 1.95838 A6 1.90106 0.00002 0.00019 0.00017 0.00036 1.90142 A7 1.94994 -0.00001 0.00003 -0.00013 -0.00010 1.94984 A8 1.85033 0.00001 -0.00018 0.00030 0.00012 1.85044 A9 1.92721 0.00000 0.00011 0.00003 0.00014 1.92735 A10 1.91814 0.00002 0.00003 -0.00008 -0.00005 1.91809 A11 1.92649 -0.00004 0.00012 -0.00021 -0.00009 1.92640 A12 1.90641 0.00000 0.00008 -0.00026 -0.00017 1.90623 A13 1.93388 0.00002 -0.00019 0.00054 0.00034 1.93422 A14 1.92478 -0.00001 0.00015 -0.00039 -0.00024 1.92454 A15 1.85311 0.00001 -0.00020 0.00041 0.00020 1.85331 A16 1.91806 0.00000 0.00009 -0.00001 0.00008 1.91815 A17 1.93403 0.00001 -0.00020 0.00043 0.00023 1.93426 A18 1.92458 0.00001 0.00020 -0.00026 -0.00006 1.92452 A19 1.92627 -0.00003 -0.00006 -0.00007 -0.00013 1.92614 A20 1.90687 0.00000 0.00016 -0.00039 -0.00023 1.90664 A21 1.85299 0.00001 -0.00019 0.00029 0.00010 1.85309 A22 1.87266 -0.00003 0.00002 -0.00015 -0.00013 1.87253 A23 1.95025 -0.00001 0.00016 -0.00050 -0.00035 1.94991 A24 1.85015 0.00002 -0.00022 0.00026 0.00004 1.85019 A25 1.95830 0.00001 -0.00013 0.00026 0.00013 1.95843 A26 1.90116 0.00002 0.00010 0.00009 0.00019 1.90135 A27 1.92709 -0.00001 0.00006 0.00005 0.00011 1.92720 A28 2.00113 0.00001 0.00006 -0.00009 -0.00004 2.00109 A29 2.20487 0.00001 -0.00009 0.00019 0.00011 2.20498 A30 2.07719 -0.00002 0.00003 -0.00010 -0.00007 2.07712 A31 1.94824 0.00001 0.00054 0.00036 0.00091 1.94915 A32 1.91425 0.00000 0.00000 -0.00014 -0.00014 1.91411 A33 1.95553 0.00000 -0.00012 0.00014 0.00002 1.95554 A34 1.83213 0.00001 -0.00015 -0.00017 -0.00033 1.83180 A35 1.81402 -0.00002 -0.00024 -0.00010 -0.00033 1.81369 A36 1.99408 -0.00001 0.00000 -0.00008 -0.00009 1.99400 A37 1.90066 -0.00005 -0.00014 -0.00050 -0.00067 1.90000 A38 1.87298 -0.00004 -0.00002 -0.00038 -0.00039 1.87259 A39 1.91477 0.00002 0.00007 0.00051 0.00057 1.91535 A40 1.85506 0.00005 -0.00051 0.00007 -0.00046 1.85460 A41 2.02469 0.00002 0.00000 0.00033 0.00033 2.02502 A42 1.87257 -0.00001 0.00009 -0.00002 0.00008 1.87264 A43 1.91584 -0.00004 0.00031 -0.00053 -0.00021 1.91563 A44 1.91424 -0.00002 0.00000 0.00009 0.00009 1.91433 A45 1.94912 0.00001 0.00055 -0.00037 0.00019 1.94931 A46 1.95506 0.00003 -0.00013 0.00042 0.00028 1.95534 A47 1.83175 0.00002 -0.00019 0.00019 0.00000 1.83174 A48 1.99455 -0.00002 0.00009 -0.00055 -0.00045 1.99409 A49 1.81358 -0.00002 -0.00030 0.00018 -0.00012 1.81346 A50 1.90063 -0.00004 -0.00006 -0.00052 -0.00059 1.90003 D1 -1.00490 -0.00005 -0.00036 -0.00154 -0.00189 -1.00680 D2 3.13008 -0.00001 -0.00028 -0.00113 -0.00141 3.12867 D3 0.99082 -0.00004 -0.00055 -0.00131 -0.00186 0.98896 D4 2.13439 0.00001 0.00027 0.00106 0.00133 2.13573 D5 -0.01380 0.00004 0.00035 0.00147 0.00182 -0.01199 D6 -2.15307 0.00001 0.00008 0.00129 0.00137 -2.15170 D7 -0.00183 0.00004 0.00063 0.00173 0.00236 0.00053 D8 3.14048 0.00002 0.00034 0.00150 0.00184 -3.14087 D9 -3.14094 -0.00002 -0.00005 -0.00109 -0.00114 3.14111 D10 0.00138 -0.00003 -0.00034 -0.00132 -0.00167 -0.00029 D11 0.95608 0.00002 -0.00013 -0.00003 -0.00016 0.95591 D12 3.09425 0.00003 -0.00027 0.00045 0.00018 3.09443 D13 -1.15773 0.00002 -0.00039 0.00067 0.00027 -1.15745 D14 3.10946 0.00000 -0.00023 -0.00034 -0.00057 3.10889 D15 -1.03555 0.00001 -0.00037 0.00014 -0.00023 -1.03578 D16 0.99566 0.00000 -0.00049 0.00036 -0.00013 0.99552 D17 -1.07341 0.00001 -0.00019 -0.00018 -0.00038 -1.07379 D18 1.06477 0.00002 -0.00033 0.00030 -0.00003 1.06473 D19 3.09597 0.00001 -0.00046 0.00052 0.00006 3.09603 D20 -0.93812 0.00002 0.00001 -0.00029 -0.00027 -0.93840 D21 1.08492 0.00004 0.00010 -0.00022 -0.00011 1.08481 D22 3.11107 0.00003 -0.00001 0.00004 0.00004 3.11110 D23 1.07213 -0.00001 -0.00017 -0.00051 -0.00068 1.07146 D24 3.09518 0.00001 -0.00007 -0.00044 -0.00052 3.09466 D25 -1.16186 0.00000 -0.00018 -0.00018 -0.00037 -1.16223 D26 -3.09602 -0.00002 -0.00018 -0.00047 -0.00064 -3.09666 D27 -1.07298 0.00000 -0.00008 -0.00040 -0.00048 -1.07346 D28 0.95317 -0.00001 -0.00019 -0.00014 -0.00033 0.95283 D29 -0.00135 0.00001 0.00021 0.00070 0.00091 -0.00044 D30 2.13222 -0.00002 0.00006 0.00090 0.00096 2.13319 D31 -2.10448 0.00000 -0.00017 0.00136 0.00119 -2.10329 D32 -2.13515 0.00003 0.00016 0.00067 0.00083 -2.13432 D33 -0.00158 0.00000 0.00001 0.00087 0.00088 -0.00070 D34 2.04491 0.00003 -0.00023 0.00132 0.00110 2.04601 D35 2.10138 0.00002 0.00043 0.00008 0.00051 2.10189 D36 -2.04823 -0.00001 0.00028 0.00028 0.00056 -2.04767 D37 -0.00175 0.00001 0.00005 0.00074 0.00079 -0.00096 D38 -0.95449 -0.00002 -0.00004 -0.00056 -0.00060 -0.95509 D39 -3.10797 -0.00001 0.00001 -0.00046 -0.00045 -3.10842 D40 1.07499 -0.00001 -0.00002 -0.00040 -0.00042 1.07457 D41 -3.09267 -0.00002 0.00020 -0.00105 -0.00086 -3.09353 D42 1.03705 -0.00001 0.00024 -0.00096 -0.00071 1.03633 D43 -1.06319 0.00000 0.00021 -0.00089 -0.00068 -1.06387 D44 1.15930 -0.00001 0.00037 -0.00113 -0.00077 1.15853 D45 -0.99417 0.00000 0.00041 -0.00104 -0.00062 -0.99479 D46 -3.09440 0.00001 0.00038 -0.00097 -0.00059 -3.09499 D47 1.00724 -0.00001 -0.00047 -0.00097 -0.00143 1.00580 D48 -2.13502 0.00000 -0.00020 -0.00075 -0.00095 -2.13597 D49 -3.12743 -0.00003 -0.00034 -0.00154 -0.00188 -3.12930 D50 0.01350 -0.00002 -0.00007 -0.00132 -0.00139 0.01211 D51 -0.98829 -0.00003 -0.00027 -0.00124 -0.00151 -0.98980 D52 2.15263 -0.00002 -0.00001 -0.00102 -0.00102 2.15161 D53 -3.09416 0.00000 -0.00038 -0.00023 -0.00061 -3.09477 D54 -1.07115 0.00002 -0.00025 -0.00032 -0.00058 -1.07173 D55 1.16260 0.00001 -0.00035 -0.00044 -0.00079 1.16181 D56 -1.08402 -0.00001 -0.00042 -0.00024 -0.00065 -1.08467 D57 0.93898 0.00000 -0.00029 -0.00032 -0.00061 0.93837 D58 -3.11045 0.00000 -0.00039 -0.00044 -0.00083 -3.11128 D59 1.07380 0.00000 -0.00048 0.00019 -0.00029 1.07351 D60 3.09680 0.00002 -0.00034 0.00010 -0.00025 3.09655 D61 -0.95263 0.00002 -0.00045 -0.00002 -0.00046 -0.95309 D62 1.81614 -0.00001 -0.00142 -0.00232 -0.00375 1.81239 D63 -0.25645 -0.00002 -0.00162 -0.00224 -0.00385 -0.26030 D64 -2.35600 -0.00001 -0.00143 -0.00202 -0.00346 -2.35945 D65 -0.00099 0.00000 0.00031 0.00082 0.00113 0.00013 D66 -2.09714 -0.00001 -0.00024 0.00110 0.00086 -2.09627 D67 2.21089 0.00001 0.00020 0.00103 0.00123 2.21212 D68 2.09433 0.00002 0.00086 0.00107 0.00194 2.09627 D69 -0.00181 0.00001 0.00032 0.00136 0.00167 -0.00014 D70 -1.97696 0.00003 0.00075 0.00129 0.00204 -1.97493 D71 -2.21316 0.00000 0.00048 0.00081 0.00129 -2.21186 D72 1.97389 -0.00001 -0.00007 0.00110 0.00103 1.97491 D73 -0.00127 0.00001 0.00037 0.00103 0.00139 0.00012 D74 2.42203 0.00003 0.00214 0.00221 0.00435 2.42638 D75 -1.64745 0.00003 0.00218 0.00269 0.00487 -1.64258 D76 0.42283 0.00003 0.00229 0.00238 0.00466 0.42750 D77 -0.42410 -0.00003 -0.00210 -0.00141 -0.00350 -0.42759 D78 -2.42358 0.00000 -0.00188 -0.00099 -0.00286 -2.42644 D79 1.64548 0.00000 -0.00215 -0.00105 -0.00319 1.64229 D80 -1.81330 0.00000 0.00093 -0.00008 0.00086 -1.81244 D81 0.25951 0.00000 0.00111 -0.00005 0.00106 0.26057 D82 2.35921 -0.00002 0.00099 -0.00049 0.00049 2.35970 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008998 0.001800 NO RMS Displacement 0.001277 0.001200 NO Predicted change in Energy=-9.806724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599398 1.129755 1.100873 2 6 0 0.888454 1.410540 1.127775 3 6 0 1.350261 1.593156 -0.345188 4 6 0 0.499841 2.687442 -1.031645 5 6 0 -0.544295 3.253139 -0.028528 6 6 0 -1.337268 2.078797 0.505749 7 1 0 -0.967797 0.218936 1.544958 8 1 0 1.456308 0.609263 1.638779 9 1 0 2.422294 1.848831 -0.382541 10 1 0 1.140721 3.498256 -1.416390 11 1 0 -1.193114 4.016658 -0.499490 12 1 0 -2.408420 2.071836 0.382759 13 6 0 0.273953 3.879532 1.133739 14 8 0 -0.585073 4.391966 2.175184 15 6 0 -0.564070 3.477908 3.287765 16 6 0 1.131229 2.776811 1.825729 17 1 0 -0.529035 4.080822 4.204910 18 1 0 -1.403700 2.773622 3.205469 19 8 0 0.682115 2.762230 3.198118 20 1 0 -0.026601 2.269329 -1.907876 21 1 0 1.243770 0.633381 -0.881245 22 1 0 0.850941 4.764210 0.805530 23 1 0 2.207899 3.018801 1.900976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514353 0.000000 3 C 2.471235 1.554424 0.000000 4 C 2.860481 2.538621 1.546577 0.000000 5 C 2.405690 2.604799 2.538732 1.554503 0.000000 6 C 1.341382 2.405685 2.860551 2.471639 1.514377 7 H 1.078202 2.244911 3.291584 3.858286 3.444067 8 H 2.187735 1.107081 2.217074 3.516365 3.711119 9 H 3.442123 2.196776 1.102733 2.195548 3.301221 10 H 3.869680 3.300754 2.195629 1.102803 2.196707 11 H 3.353785 3.711168 3.516522 2.217228 1.107128 12 H 2.162351 3.444087 3.858332 3.292035 2.244905 13 C 2.885324 2.544320 2.927999 2.482135 1.553307 14 O 3.434584 3.486724 4.234516 3.790276 2.480914 15 C 3.208982 3.324062 4.518329 4.518191 3.323960 16 C 2.496654 1.553312 2.482317 2.927666 2.544119 17 H 4.283549 4.313750 5.515762 5.515578 4.313617 18 H 2.789001 3.380647 4.645963 4.645862 3.380422 19 O 2.950540 2.481121 3.790537 4.234349 3.486591 20 H 3.267919 3.284817 2.189738 1.104419 2.183538 21 H 2.751808 2.183206 1.104475 2.189798 3.284423 22 H 3.924280 3.369325 3.410140 2.794897 2.219385 23 H 3.477007 2.219297 2.795220 3.409916 3.369342 6 7 8 9 10 6 C 0.000000 7 H 2.162301 0.000000 8 H 3.353708 2.457121 0.000000 9 H 3.869916 4.226645 2.560351 0.000000 10 H 3.442370 4.895852 4.216626 2.330638 0.000000 11 H 2.187828 4.318938 4.816843 4.217147 2.560514 12 H 1.078212 2.619034 4.318892 4.896041 4.227058 13 C 2.496608 3.887287 3.513927 3.322382 2.720261 14 O 2.950180 4.237669 4.331721 4.696142 4.083685 15 C 3.208576 3.717696 3.876881 5.004339 5.003579 16 C 2.884970 3.320763 2.199748 2.721113 3.321432 17 H 4.283122 4.709779 4.751667 5.893797 5.892918 18 H 2.788491 3.077942 3.913900 5.326095 5.325482 19 O 3.434216 3.453041 2.768786 4.084561 4.695289 20 H 2.753132 4.124563 4.187314 2.915570 1.764783 21 H 3.267221 3.308966 2.529086 1.764920 2.916249 22 H 3.477006 4.951169 4.280696 3.518536 2.573625 23 H 3.924089 4.248651 2.537618 2.574732 3.517622 11 12 13 14 15 11 H 0.000000 12 H 2.457167 0.000000 13 C 2.199666 3.320672 0.000000 14 O 2.768475 3.452591 1.443995 0.000000 15 C 3.876758 3.717220 2.345935 1.440062 0.000000 16 C 3.513750 3.886936 1.558771 2.382549 2.345874 17 H 4.751474 4.709241 3.180786 2.054201 1.098129 18 H 3.913593 3.077281 2.886108 2.085827 1.098986 19 O 4.331556 4.237251 2.382565 2.303953 1.439864 20 H 2.529320 3.310449 3.454636 4.635607 5.361363 21 H 4.186968 4.123754 3.941852 5.178164 5.360994 22 H 2.537730 4.248653 1.106026 2.019072 3.133420 23 H 4.280753 4.950972 2.251590 3.124334 3.133333 16 17 18 19 20 16 C 0.000000 17 H 3.180790 0.000000 18 H 2.886098 1.863516 0.000000 19 O 1.444080 2.054069 2.085859 0.000000 20 H 3.941816 6.395319 5.319493 5.178455 0.000000 21 H 3.454659 6.395050 5.318925 4.635586 2.311739 22 H 2.251471 3.731908 3.847799 3.124244 3.789075 23 H 1.106091 3.731864 3.847787 2.019015 4.479068 21 22 23 21 H 0.000000 22 H 4.479204 0.000000 23 H 3.789528 2.467344 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 -0.600924 -0.671043 1.469632 2 6 0 -0.724083 -1.302384 0.098681 3 6 0 -2.040335 -0.773028 -0.536533 4 6 0 -2.040003 0.773549 -0.536498 5 6 0 -0.723759 1.302414 0.099333 6 6 0 -0.600382 0.670339 1.469951 7 1 0 -0.522740 -1.310070 2.334532 8 1 0 -0.707121 -2.408395 0.144297 9 1 0 -2.157145 -1.164977 -1.560619 10 1 0 -2.155933 1.165660 -1.560697 11 1 0 -0.706529 2.408447 0.145451 12 1 0 -0.521932 1.308963 2.335137 13 6 0 0.427834 0.779582 -0.802467 14 8 0 1.722833 1.151970 -0.283406 15 6 0 2.325141 -0.000293 0.335702 16 6 0 0.427660 -0.779188 -0.802724 17 1 0 3.388274 -0.000267 0.060681 18 1 0 2.105636 -0.000373 1.412543 19 8 0 1.722742 -1.151983 -0.283923 20 1 0 -2.901560 1.156280 0.038807 21 1 0 -2.901538 -1.155459 0.039610 22 1 0 0.404621 1.233975 -1.810575 23 1 0 0.404471 -1.233369 -1.810999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268508 1.1690387 1.0616561 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 388.0233975228 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000478 0.000062 0.000204 Ang= -0.06 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) = -0.114057222857 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 -0.000054414 0.000043023 0.000058305 2 6 -0.000020526 0.000020775 -0.000003296 3 6 -0.000018550 -0.000003365 -0.000026819 4 6 -0.000006945 0.000005598 -0.000005016 5 6 0.000020879 0.000002469 -0.000002458 6 6 0.000014981 -0.000025550 -0.000029739 7 1 0.000016168 -0.000005535 -0.000020141 8 1 0.000036037 -0.000008112 0.000010181 9 1 -0.000004012 -0.000007488 0.000023253 10 1 -0.000024299 -0.000012375 0.000021160 11 1 0.000012961 0.000002772 -0.000020280 12 1 0.000018084 0.000001073 -0.000011300 13 6 0.000020217 -0.000063084 -0.000018127 14 8 -0.000023193 -0.000002247 0.000047908 15 6 -0.000018438 0.000072531 -0.000016359 16 6 0.000038156 -0.000008135 -0.000019747 17 1 0.000000124 0.000015188 0.000020811 18 1 -0.000007034 -0.000014129 -0.000000124 19 8 0.000028655 -0.000043506 -0.000008988 20 1 -0.000015903 -0.000006062 -0.000005776 21 1 0.000014370 0.000008632 -0.000018843 22 1 -0.000009675 0.000023308 0.000011059 23 1 -0.000017642 0.000004217 0.000014336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072531 RMS 0.000023705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048491 RMS 0.000011510 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -7.29D-07 DEPred=-9.81D-07 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.48D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00359 0.00483 0.00706 0.00889 0.01201 Eigenvalues --- 0.01885 0.01910 0.02393 0.02929 0.03638 Eigenvalues --- 0.03960 0.04357 0.04452 0.04738 0.04839 Eigenvalues --- 0.05044 0.05112 0.05384 0.06363 0.06673 Eigenvalues --- 0.07343 0.07616 0.07871 0.08071 0.08221 Eigenvalues --- 0.08465 0.08548 0.08954 0.09900 0.10123 Eigenvalues --- 0.11348 0.11416 0.12477 0.15781 0.15872 Eigenvalues --- 0.16081 0.16535 0.18395 0.20713 0.21291 Eigenvalues --- 0.23921 0.24669 0.25281 0.26540 0.26953 Eigenvalues --- 0.29791 0.30200 0.31414 0.31636 0.32036 Eigenvalues --- 0.33287 0.33624 0.33714 0.33901 0.34029 Eigenvalues --- 0.36806 0.36982 0.37259 0.37390 0.37816 Eigenvalues --- 0.39893 0.42529 0.52528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.28680185D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84356 0.16717 -0.02332 0.00755 0.00504 Iteration 1 RMS(Cart)= 0.00042918 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 0.00001 -0.00005 0.00013 0.00008 2.86179 R2 2.53484 -0.00002 0.00000 -0.00003 -0.00003 2.53482 R3 2.03751 -0.00001 -0.00001 -0.00003 -0.00003 2.03748 R4 2.93744 0.00002 0.00007 -0.00003 0.00004 2.93748 R5 2.09208 0.00003 0.00001 0.00008 0.00009 2.09217 R6 2.93533 0.00000 -0.00001 -0.00002 -0.00004 2.93530 R7 2.92261 -0.00001 0.00001 -0.00004 -0.00003 2.92258 R8 2.08386 -0.00001 -0.00002 0.00002 0.00000 2.08386 R9 2.08716 0.00000 0.00000 -0.00002 -0.00002 2.08714 R10 2.93758 -0.00004 -0.00001 -0.00013 -0.00014 2.93745 R11 2.08400 -0.00003 0.00001 -0.00008 -0.00007 2.08393 R12 2.08705 0.00001 -0.00001 0.00005 0.00004 2.08709 R13 2.86176 -0.00001 0.00001 -0.00007 -0.00006 2.86170 R14 2.09217 0.00000 -0.00001 0.00002 0.00002 2.09218 R15 2.93532 0.00002 0.00008 -0.00004 0.00005 2.93537 R16 2.03753 -0.00002 0.00000 -0.00006 -0.00006 2.03747 R17 2.72876 0.00005 0.00001 0.00015 0.00017 2.72892 R18 2.94565 0.00000 -0.00010 0.00004 -0.00006 2.94559 R19 2.09009 0.00001 0.00000 0.00001 0.00001 2.09009 R20 2.72132 -0.00003 -0.00001 -0.00007 -0.00008 2.72124 R21 2.07516 0.00003 0.00002 0.00006 0.00008 2.07525 R22 2.07678 0.00001 0.00002 0.00002 0.00005 2.07683 R23 2.72095 0.00005 -0.00007 0.00021 0.00014 2.72109 R24 2.72892 0.00001 0.00009 -0.00006 0.00004 2.72895 R25 2.09021 -0.00002 0.00003 -0.00009 -0.00006 2.09015 A1 2.00111 -0.00001 -0.00002 0.00001 -0.00001 2.00110 A2 2.07717 -0.00001 0.00003 -0.00010 -0.00007 2.07710 A3 2.20490 0.00001 -0.00001 0.00009 0.00008 2.20499 A4 1.87218 -0.00001 0.00010 -0.00009 0.00001 1.87219 A5 1.95838 0.00001 0.00004 0.00014 0.00018 1.95856 A6 1.90142 0.00000 -0.00006 0.00002 -0.00004 1.90138 A7 1.94984 0.00000 -0.00002 -0.00009 -0.00011 1.94973 A8 1.85044 0.00001 0.00000 0.00003 0.00003 1.85048 A9 1.92735 -0.00001 -0.00006 -0.00003 -0.00008 1.92727 A10 1.91809 -0.00001 0.00000 0.00002 0.00002 1.91811 A11 1.92640 -0.00002 -0.00002 -0.00024 -0.00026 1.92614 A12 1.90623 0.00002 0.00006 0.00018 0.00024 1.90647 A13 1.93422 0.00001 -0.00001 0.00012 0.00011 1.93433 A14 1.92454 -0.00001 -0.00001 -0.00003 -0.00004 1.92450 A15 1.85331 0.00000 -0.00002 -0.00004 -0.00006 1.85325 A16 1.91815 0.00001 -0.00003 0.00001 -0.00001 1.91813 A17 1.93426 0.00000 -0.00002 0.00009 0.00008 1.93434 A18 1.92452 0.00000 -0.00003 0.00006 0.00003 1.92454 A19 1.92614 -0.00002 0.00002 -0.00017 -0.00015 1.92599 A20 1.90664 0.00000 0.00004 -0.00005 -0.00001 1.90663 A21 1.85309 0.00001 0.00001 0.00006 0.00007 1.85316 A22 1.87253 0.00000 0.00002 -0.00022 -0.00020 1.87233 A23 1.94991 -0.00001 0.00003 -0.00024 -0.00021 1.94970 A24 1.85019 0.00001 0.00003 0.00014 0.00017 1.85036 A25 1.95843 0.00001 0.00004 0.00008 0.00012 1.95855 A26 1.90135 0.00000 -0.00006 0.00011 0.00005 1.90140 A27 1.92720 0.00000 -0.00005 0.00013 0.00007 1.92727 A28 2.00109 0.00001 0.00001 -0.00001 0.00000 2.00108 A29 2.20498 0.00000 -0.00002 0.00007 0.00004 2.20502 A30 2.07712 -0.00001 0.00002 -0.00006 -0.00004 2.07708 A31 1.94915 0.00002 -0.00020 0.00037 0.00017 1.94932 A32 1.91411 0.00000 0.00003 0.00006 0.00008 1.91419 A33 1.95554 0.00000 -0.00001 -0.00002 -0.00003 1.95552 A34 1.83180 0.00000 0.00007 -0.00002 0.00006 1.83185 A35 1.81369 -0.00001 0.00004 -0.00035 -0.00031 1.81338 A36 1.99400 0.00000 0.00006 -0.00004 0.00002 1.99402 A37 1.90000 0.00001 0.00009 0.00001 0.00011 1.90010 A38 1.87259 0.00001 0.00008 -0.00007 0.00001 1.87260 A39 1.91535 0.00000 -0.00010 0.00007 -0.00003 1.91532 A40 1.85460 -0.00001 0.00011 0.00005 0.00016 1.85477 A41 2.02502 0.00000 -0.00006 0.00007 0.00001 2.02503 A42 1.87264 0.00001 -0.00004 0.00009 0.00005 1.87270 A43 1.91563 -0.00001 0.00002 -0.00021 -0.00019 1.91545 A44 1.91433 -0.00001 -0.00001 -0.00007 -0.00008 1.91424 A45 1.94931 0.00001 -0.00005 0.00003 -0.00002 1.94929 A46 1.95534 0.00001 -0.00004 0.00020 0.00016 1.95550 A47 1.83174 0.00000 0.00000 0.00006 0.00007 1.83181 A48 1.99409 0.00000 0.00011 -0.00012 -0.00001 1.99408 A49 1.81346 -0.00001 -0.00001 -0.00011 -0.00012 1.81334 A50 1.90003 0.00001 0.00006 0.00004 0.00011 1.90014 D1 -1.00680 0.00001 0.00032 0.00014 0.00046 -1.00634 D2 3.12867 0.00001 0.00025 0.00022 0.00047 3.12914 D3 0.98896 0.00002 0.00034 0.00014 0.00048 0.98944 D4 2.13573 -0.00001 -0.00029 -0.00025 -0.00055 2.13518 D5 -0.01199 -0.00001 -0.00036 -0.00018 -0.00053 -0.01252 D6 -2.15170 0.00000 -0.00027 -0.00025 -0.00052 -2.15222 D7 0.00053 -0.00001 -0.00042 -0.00022 -0.00065 -0.00012 D8 -3.14087 -0.00001 -0.00039 -0.00036 -0.00075 3.14157 D9 3.14111 0.00001 0.00024 0.00020 0.00044 3.14155 D10 -0.00029 0.00001 0.00027 0.00007 0.00033 0.00005 D11 0.95591 0.00000 0.00006 -0.00017 -0.00010 0.95581 D12 3.09443 0.00000 0.00004 -0.00017 -0.00013 3.09430 D13 -1.15745 0.00000 0.00004 -0.00025 -0.00021 -1.15767 D14 3.10889 0.00001 0.00017 -0.00010 0.00006 3.10895 D15 -1.03578 0.00001 0.00014 -0.00010 0.00004 -1.03574 D16 0.99552 0.00001 0.00014 -0.00019 -0.00004 0.99548 D17 -1.07379 0.00000 0.00009 -0.00017 -0.00008 -1.07387 D18 1.06473 0.00000 0.00006 -0.00016 -0.00011 1.06463 D19 3.09603 0.00000 0.00006 -0.00025 -0.00019 3.09585 D20 -0.93840 0.00000 0.00005 0.00004 0.00009 -0.93830 D21 1.08481 0.00000 0.00002 0.00009 0.00011 1.08492 D22 3.11110 0.00000 -0.00005 0.00010 0.00005 3.11115 D23 1.07146 0.00000 0.00014 -0.00003 0.00010 1.07156 D24 3.09466 0.00000 0.00010 0.00002 0.00012 3.09479 D25 -1.16223 0.00000 0.00004 0.00003 0.00006 -1.16217 D26 -3.09666 0.00000 0.00008 -0.00013 -0.00005 -3.09672 D27 -1.07346 -0.00001 0.00005 -0.00008 -0.00003 -1.07349 D28 0.95283 -0.00001 -0.00002 -0.00008 -0.00009 0.95274 D29 -0.00044 0.00000 -0.00018 0.00026 0.00008 -0.00036 D30 2.13319 -0.00002 -0.00018 0.00011 -0.00007 2.13311 D31 -2.10329 -0.00001 -0.00019 0.00028 0.00008 -2.10321 D32 -2.13432 0.00002 -0.00015 0.00047 0.00032 -2.13400 D33 -0.00070 0.00000 -0.00015 0.00032 0.00017 -0.00053 D34 2.04601 0.00001 -0.00016 0.00049 0.00033 2.04633 D35 2.10189 0.00002 -0.00011 0.00047 0.00036 2.10225 D36 -2.04767 0.00000 -0.00011 0.00032 0.00021 -2.04746 D37 -0.00096 0.00001 -0.00013 0.00049 0.00036 -0.00060 D38 -0.95509 -0.00001 0.00011 -0.00036 -0.00024 -0.95534 D39 -3.10842 0.00000 0.00004 -0.00016 -0.00012 -3.10854 D40 1.07457 0.00000 0.00007 -0.00027 -0.00020 1.07437 D41 -3.09353 0.00000 0.00014 -0.00037 -0.00023 -3.09376 D42 1.03633 0.00000 0.00006 -0.00017 -0.00011 1.03623 D43 -1.06387 0.00000 0.00009 -0.00027 -0.00018 -1.06405 D44 1.15853 0.00000 0.00008 -0.00031 -0.00023 1.15831 D45 -0.99479 0.00000 0.00001 -0.00011 -0.00010 -0.99490 D46 -3.09499 0.00000 0.00004 -0.00022 -0.00018 -3.09517 D47 1.00580 0.00002 0.00027 0.00033 0.00060 1.00641 D48 -2.13597 0.00002 0.00024 0.00046 0.00070 -2.13527 D49 -3.12930 0.00000 0.00034 -0.00007 0.00027 -3.12903 D50 0.01211 0.00000 0.00032 0.00005 0.00037 0.01248 D51 -0.98980 0.00001 0.00026 0.00022 0.00048 -0.98932 D52 2.15161 0.00001 0.00023 0.00035 0.00058 2.15219 D53 -3.09477 0.00000 0.00014 -0.00014 0.00000 -3.09477 D54 -1.07173 0.00000 0.00013 0.00009 0.00022 -1.07151 D55 1.16181 0.00001 0.00023 0.00007 0.00030 1.16210 D56 -1.08467 0.00000 0.00015 -0.00027 -0.00012 -1.08479 D57 0.93837 0.00000 0.00014 -0.00004 0.00010 0.93847 D58 -3.11128 0.00000 0.00024 -0.00006 0.00017 -3.11111 D59 1.07351 0.00000 0.00012 -0.00001 0.00011 1.07362 D60 3.09655 0.00001 0.00011 0.00022 0.00033 3.09689 D61 -0.95309 0.00001 0.00021 0.00020 0.00041 -0.95269 D62 1.81239 0.00001 0.00069 0.00007 0.00076 1.81315 D63 -0.26030 0.00000 0.00072 -0.00018 0.00054 -0.25977 D64 -2.35945 0.00000 0.00060 0.00002 0.00063 -2.35883 D65 0.00013 -0.00001 -0.00023 -0.00001 -0.00024 -0.00011 D66 -2.09627 -0.00002 -0.00017 -0.00004 -0.00021 -2.09649 D67 2.21212 0.00000 -0.00021 0.00011 -0.00011 2.21202 D68 2.09627 0.00001 -0.00042 0.00045 0.00004 2.09631 D69 -0.00014 0.00000 -0.00036 0.00042 0.00006 -0.00007 D70 -1.97493 0.00001 -0.00040 0.00057 0.00017 -1.97475 D71 -2.21186 -0.00001 -0.00030 0.00001 -0.00029 -2.21215 D72 1.97491 -0.00001 -0.00023 -0.00003 -0.00026 1.97465 D73 0.00012 0.00000 -0.00028 0.00012 -0.00015 -0.00003 D74 2.42638 0.00000 -0.00077 -0.00005 -0.00082 2.42556 D75 -1.64258 0.00000 -0.00086 0.00004 -0.00082 -1.64340 D76 0.42750 -0.00001 -0.00082 -0.00015 -0.00096 0.42654 D77 -0.42759 0.00001 0.00057 0.00043 0.00100 -0.42659 D78 -2.42644 0.00000 0.00045 0.00045 0.00089 -2.42555 D79 1.64229 0.00000 0.00054 0.00043 0.00097 1.64326 D80 -1.81244 -0.00001 -0.00009 -0.00051 -0.00059 -1.81304 D81 0.26057 -0.00001 -0.00013 -0.00054 -0.00066 0.25991 D82 2.35970 -0.00001 -0.00001 -0.00069 -0.00070 2.35900 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002646 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.371375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599550 1.129772 1.100805 2 6 0 0.888354 1.410497 1.127747 3 6 0 1.350223 1.593143 -0.345216 4 6 0 0.499800 2.687370 -1.031727 5 6 0 -0.544291 3.253066 -0.028673 6 6 0 -1.337289 2.078602 0.505211 7 1 0 -0.967866 0.218709 1.544417 8 1 0 1.456361 0.609238 1.638716 9 1 0 2.422249 1.848889 -0.382233 10 1 0 1.140567 3.498260 -1.416395 11 1 0 -1.192938 4.016619 -0.499836 12 1 0 -2.408326 2.071390 0.381514 13 6 0 0.273739 3.879342 1.133842 14 8 0 -0.585347 4.391811 2.175341 15 6 0 -0.563804 3.478289 3.288296 16 6 0 1.131115 2.776709 1.825781 17 1 0 -0.528004 4.081636 4.205180 18 1 0 -1.403682 2.774159 3.206869 19 8 0 0.682075 2.761982 3.198213 20 1 0 -0.026662 2.269220 -1.907956 21 1 0 1.244004 0.633454 -0.881465 22 1 0 0.850578 4.764213 0.805873 23 1 0 2.207710 3.018853 1.901108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514394 0.000000 3 C 2.471296 1.554446 0.000000 4 C 2.860484 2.538642 1.546561 0.000000 5 C 2.405649 2.604772 2.538647 1.554431 0.000000 6 C 1.341369 2.405702 2.860353 2.471370 1.514345 7 H 1.078186 2.244889 3.291401 3.858088 3.444030 8 H 2.187938 1.107131 2.217053 3.516377 3.711148 9 H 3.442064 2.196603 1.102731 2.195610 3.301072 10 H 3.869630 3.300760 2.195643 1.102767 2.196506 11 H 3.353810 3.711155 3.516363 2.217019 1.107136 12 H 2.162335 3.444087 3.857920 3.291485 2.244825 13 C 2.885110 2.544206 2.927992 2.482255 1.553331 14 O 3.434491 3.486757 4.234641 3.790508 2.481150 15 C 3.209661 3.324529 4.518814 4.518783 3.324663 16 C 2.496636 1.553293 2.482351 2.927779 2.544189 17 H 4.284362 4.314121 5.516017 5.515936 4.314198 18 H 2.790366 3.381678 4.647161 4.647200 3.381810 19 O 2.950558 2.481107 3.790580 4.234523 3.486822 20 H 3.267902 3.284837 2.189760 1.104441 2.183483 21 H 2.752166 2.183396 1.104467 2.189746 3.284451 22 H 3.924158 3.369338 3.410328 2.795191 2.219390 23 H 3.477042 2.219368 2.795337 3.410038 3.369335 6 7 8 9 10 6 C 0.000000 7 H 2.162319 0.000000 8 H 3.353856 2.457292 0.000000 9 H 3.869684 4.226387 2.560061 0.000000 10 H 3.442058 4.895645 4.216619 2.330799 0.000000 11 H 2.187890 4.318998 4.816891 4.216926 2.560082 12 H 1.078180 2.619101 4.319057 4.895638 4.226473 13 C 2.496649 3.887209 3.513841 3.322246 2.720353 14 O 2.950540 4.237825 4.331789 4.696092 4.083844 15 C 3.209823 3.718768 3.877323 5.004422 5.003937 16 C 2.885182 3.320881 2.199707 2.720883 3.321509 17 H 4.284490 4.711193 4.752051 5.893515 5.892924 18 H 2.790550 3.079612 3.914822 5.326869 5.326546 19 O 3.434691 3.453344 2.768728 4.084304 4.695415 20 H 2.752717 4.124238 4.187336 2.915764 1.764822 21 H 3.267169 3.308970 2.529228 1.764873 2.916154 22 H 3.477019 4.951140 4.280703 3.518645 2.573947 23 H 3.924235 4.248802 2.537640 2.574586 3.517734 11 12 13 14 15 11 H 0.000000 12 H 2.457206 0.000000 13 C 2.199748 3.320868 0.000000 14 O 2.768846 3.453321 1.444082 0.000000 15 C 3.877570 3.719006 2.346059 1.440019 0.000000 16 C 3.513842 3.887289 1.558740 2.382643 2.346042 17 H 4.752214 4.711382 3.180697 2.054201 1.098174 18 H 3.915071 3.079907 2.886627 2.085790 1.099010 19 O 4.331899 4.238076 2.382616 2.304120 1.439939 20 H 2.529112 3.309552 3.454746 4.635822 5.362033 21 H 4.186899 4.123383 3.941911 5.178401 5.361730 22 H 2.537662 4.248744 1.106030 2.018912 3.133129 23 H 4.280710 4.951226 2.251529 3.124322 3.133155 16 17 18 19 20 16 C 0.000000 17 H 3.180731 0.000000 18 H 2.886625 1.863580 0.000000 19 O 1.444100 2.054206 2.085810 0.000000 20 H 3.941926 6.395829 5.320957 5.178618 0.000000 21 H 3.454774 6.395618 5.320464 4.635749 2.311710 22 H 2.251462 3.731178 3.847958 3.124198 3.789381 23 H 1.106058 3.731271 3.847991 2.018917 4.479212 21 22 23 21 H 0.000000 22 H 4.479404 0.000000 23 H 3.789666 2.467313 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 -0.601016 -0.670659 1.469750 2 6 0 -0.723970 -1.302394 0.098918 3 6 0 -2.040217 -0.773331 -0.536605 4 6 0 -2.040127 0.773230 -0.536868 5 6 0 -0.724068 1.302378 0.098935 6 6 0 -0.601152 0.670710 1.469749 7 1 0 -0.523384 -1.309501 2.334816 8 1 0 -0.706940 -2.408449 0.144632 9 1 0 -2.156553 -1.165607 -1.560618 10 1 0 -2.155879 1.165192 -1.561105 11 1 0 -0.707159 2.408441 0.144639 12 1 0 -0.523612 1.309600 2.334780 13 6 0 0.427881 0.779409 -0.802371 14 8 0 1.722862 1.152084 -0.283227 15 6 0 2.325698 -0.000065 0.335478 16 6 0 0.427852 -0.779331 -0.802432 17 1 0 3.388672 0.000022 0.059664 18 1 0 2.106971 -0.000080 1.412503 19 8 0 1.722889 -1.152036 -0.283399 20 1 0 -2.901794 1.155972 0.038308 21 1 0 -2.901617 -1.155738 0.039244 22 1 0 0.405037 1.233697 -1.810539 23 1 0 0.404962 -1.233616 -1.810632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269248 1.1688866 1.0614886 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 388.0147765370 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 0.000057 -0.000048 Ang= 0.02 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) = -0.114057352700 A.U. after 8 cycles NFock= 7 Conv=0.82D-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 -0.000000068 -0.000007678 -0.000002703 2 6 -0.000027185 0.000005781 0.000019959 3 6 -0.000002897 0.000001179 -0.000013331 4 6 0.000024259 0.000004217 -0.000013904 5 6 -0.000004542 0.000023141 0.000024515 6 6 -0.000002850 -0.000008700 0.000012443 7 1 0.000006009 0.000002781 0.000004626 8 1 0.000005220 0.000000733 0.000001231 9 1 0.000001157 0.000000803 0.000005464 10 1 -0.000001328 -0.000008487 0.000003017 11 1 0.000002845 0.000006629 0.000001062 12 1 -0.000001619 0.000002350 0.000002002 13 6 -0.000000049 -0.000021917 -0.000002469 14 8 0.000003656 -0.000034927 0.000007821 15 6 -0.000003566 0.000026753 -0.000026382 16 6 -0.000004564 0.000006775 -0.000003553 17 1 0.000003884 -0.000001156 0.000002885 18 1 0.000000082 -0.000006553 -0.000001895 19 8 -0.000004143 -0.000008273 -0.000014011 20 1 -0.000006553 -0.000003275 -0.000001364 21 1 0.000006369 0.000002355 -0.000001828 22 1 0.000002997 0.000017117 -0.000005733 23 1 0.000002883 0.000000352 0.000002148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034927 RMS 0.000010758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027679 RMS 0.000005771 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.30D-07 DEPred=-1.37D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 3.83D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00358 0.00509 0.00676 0.00905 0.01202 Eigenvalues --- 0.01862 0.02042 0.02470 0.02878 0.03544 Eigenvalues --- 0.03913 0.04348 0.04442 0.04786 0.04833 Eigenvalues --- 0.05033 0.05141 0.05617 0.06352 0.06685 Eigenvalues --- 0.07332 0.07582 0.07924 0.08072 0.08260 Eigenvalues --- 0.08467 0.08545 0.08852 0.09899 0.10167 Eigenvalues --- 0.11320 0.11407 0.12476 0.15614 0.15891 Eigenvalues --- 0.16090 0.16735 0.18388 0.21012 0.21524 Eigenvalues --- 0.24035 0.24608 0.25271 0.26531 0.27418 Eigenvalues --- 0.29800 0.30274 0.31520 0.31619 0.33146 Eigenvalues --- 0.33269 0.33687 0.33722 0.33935 0.34268 Eigenvalues --- 0.36789 0.36996 0.37248 0.37279 0.37763 Eigenvalues --- 0.40366 0.42598 0.52579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.13700685D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91807 0.06674 0.00357 0.01127 0.00035 Iteration 1 RMS(Cart)= 0.00010277 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00001 -0.00001 0.00000 -0.00001 2.86178 R2 2.53482 0.00000 0.00000 0.00001 0.00001 2.53483 R3 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03746 R4 2.93748 0.00001 -0.00001 0.00006 0.00005 2.93753 R5 2.09217 0.00000 -0.00001 0.00003 0.00002 2.09220 R6 2.93530 -0.00001 0.00001 -0.00003 -0.00003 2.93527 R7 2.92258 0.00000 0.00000 -0.00001 -0.00001 2.92257 R8 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 R9 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 R10 2.93745 0.00002 -0.00001 0.00008 0.00007 2.93752 R11 2.08393 -0.00001 0.00000 -0.00004 -0.00003 2.08389 R12 2.08709 0.00001 -0.00001 0.00003 0.00003 2.08712 R13 2.86170 0.00001 0.00000 0.00006 0.00006 2.86175 R14 2.09218 0.00000 -0.00001 0.00002 0.00001 2.09220 R15 2.93537 -0.00003 0.00001 -0.00008 -0.00007 2.93530 R16 2.03747 0.00000 0.00001 -0.00001 -0.00001 2.03746 R17 2.72892 -0.00002 -0.00001 0.00000 -0.00001 2.72891 R18 2.94559 -0.00001 -0.00001 -0.00001 -0.00003 2.94556 R19 2.09009 0.00002 0.00001 0.00002 0.00003 2.09012 R20 2.72124 -0.00003 0.00000 -0.00008 -0.00008 2.72116 R21 2.07525 0.00000 0.00000 0.00002 0.00002 2.07527 R22 2.07683 0.00000 0.00000 0.00002 0.00002 2.07685 R23 2.72109 0.00000 -0.00002 0.00003 0.00001 2.72110 R24 2.72895 -0.00002 -0.00003 0.00001 -0.00001 2.72894 R25 2.09015 0.00000 0.00002 -0.00003 -0.00001 2.09014 A1 2.00110 0.00000 0.00000 -0.00002 -0.00002 2.00108 A2 2.07710 -0.00001 0.00001 -0.00006 -0.00004 2.07706 A3 2.20499 0.00001 -0.00001 0.00008 0.00006 2.20505 A4 1.87219 0.00001 0.00000 0.00006 0.00006 1.87225 A5 1.95856 0.00000 0.00000 0.00005 0.00005 1.95861 A6 1.90138 0.00000 0.00001 -0.00002 -0.00001 1.90137 A7 1.94973 0.00000 0.00000 -0.00003 -0.00003 1.94970 A8 1.85048 0.00000 -0.00001 -0.00001 -0.00002 1.85045 A9 1.92727 0.00000 0.00000 -0.00005 -0.00005 1.92722 A10 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A11 1.92614 0.00000 0.00002 -0.00009 -0.00007 1.92607 A12 1.90647 0.00000 -0.00002 0.00007 0.00005 1.90652 A13 1.93433 0.00000 -0.00001 0.00002 0.00001 1.93434 A14 1.92450 0.00000 0.00001 0.00001 0.00002 1.92451 A15 1.85325 0.00000 0.00000 0.00000 -0.00001 1.85325 A16 1.91813 0.00000 0.00000 -0.00002 -0.00002 1.91811 A17 1.93434 0.00000 -0.00002 0.00000 -0.00002 1.93432 A18 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A19 1.92599 0.00000 0.00000 0.00000 0.00001 1.92600 A20 1.90663 0.00000 0.00001 -0.00004 -0.00003 1.90660 A21 1.85316 0.00000 -0.00001 0.00005 0.00005 1.85321 A22 1.87233 0.00000 0.00002 -0.00001 0.00002 1.87235 A23 1.94970 0.00000 0.00003 -0.00005 -0.00003 1.94967 A24 1.85036 0.00000 -0.00001 0.00005 0.00003 1.85039 A25 1.95855 0.00000 0.00000 0.00007 0.00006 1.95861 A26 1.90140 0.00000 -0.00002 -0.00003 -0.00005 1.90135 A27 1.92727 0.00000 -0.00002 -0.00002 -0.00004 1.92724 A28 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A29 2.20502 0.00000 -0.00001 0.00003 0.00002 2.20504 A30 2.07708 0.00000 0.00001 -0.00003 -0.00002 2.07706 A31 1.94932 -0.00001 -0.00005 -0.00010 -0.00015 1.94917 A32 1.91419 0.00001 0.00000 0.00002 0.00002 1.91421 A33 1.95552 0.00000 0.00000 0.00003 0.00004 1.95555 A34 1.83185 0.00000 0.00001 -0.00002 -0.00001 1.83184 A35 1.81338 0.00000 0.00002 -0.00003 -0.00001 1.81337 A36 1.99402 0.00000 0.00002 0.00008 0.00009 1.99411 A37 1.90010 0.00000 0.00000 0.00004 0.00004 1.90014 A38 1.87260 0.00000 0.00002 0.00002 0.00004 1.87263 A39 1.91532 0.00000 -0.00002 0.00003 0.00001 1.91533 A40 1.85477 0.00000 0.00000 0.00002 0.00002 1.85478 A41 2.02503 0.00000 -0.00001 0.00004 0.00003 2.02506 A42 1.87270 0.00000 -0.00001 -0.00002 -0.00002 1.87267 A43 1.91545 -0.00001 0.00003 -0.00009 -0.00006 1.91539 A44 1.91424 0.00000 0.00000 -0.00001 0.00000 1.91424 A45 1.94929 -0.00001 0.00000 -0.00014 -0.00014 1.94915 A46 1.95550 0.00000 -0.00002 0.00008 0.00006 1.95556 A47 1.83181 0.00000 -0.00001 0.00002 0.00001 1.83182 A48 1.99408 0.00000 0.00003 0.00000 0.00003 1.99411 A49 1.81334 0.00000 -0.00001 0.00005 0.00003 1.81337 A50 1.90014 -0.00001 0.00001 0.00000 0.00001 1.90015 D1 -1.00634 0.00000 -0.00003 0.00000 -0.00003 -1.00637 D2 3.12914 0.00000 -0.00003 -0.00003 -0.00006 3.12908 D3 0.98944 0.00000 -0.00003 0.00001 -0.00003 0.98941 D4 2.13518 0.00000 0.00007 0.00005 0.00012 2.13530 D5 -0.01252 0.00000 0.00006 0.00002 0.00009 -0.01243 D6 -2.15222 0.00000 0.00006 0.00006 0.00012 -2.15210 D7 -0.00012 0.00000 0.00005 0.00003 0.00008 -0.00004 D8 3.14157 0.00000 0.00008 0.00003 0.00011 -3.14151 D9 3.14155 0.00000 -0.00005 -0.00003 -0.00009 3.14146 D10 0.00005 0.00000 -0.00002 -0.00003 -0.00005 0.00000 D11 0.95581 0.00000 0.00001 -0.00009 -0.00007 0.95573 D12 3.09430 0.00000 0.00001 -0.00012 -0.00011 3.09419 D13 -1.15767 0.00000 0.00001 -0.00014 -0.00013 -1.15779 D14 3.10895 0.00000 0.00001 -0.00001 0.00001 3.10896 D15 -1.03574 0.00000 0.00002 -0.00004 -0.00003 -1.03577 D16 0.99548 0.00000 0.00001 -0.00006 -0.00004 0.99544 D17 -1.07387 0.00000 0.00001 -0.00009 -0.00008 -1.07395 D18 1.06463 0.00000 0.00001 -0.00013 -0.00012 1.06451 D19 3.09585 0.00000 0.00001 -0.00014 -0.00013 3.09571 D20 -0.93830 0.00000 0.00001 -0.00005 -0.00004 -0.93835 D21 1.08492 -0.00001 0.00001 -0.00012 -0.00012 1.08481 D22 3.11115 -0.00001 -0.00002 -0.00010 -0.00012 3.11103 D23 1.07156 0.00000 0.00001 0.00000 0.00001 1.07157 D24 3.09479 0.00000 0.00000 -0.00007 -0.00006 3.09473 D25 -1.16217 0.00000 -0.00002 -0.00005 -0.00007 -1.16223 D26 -3.09672 0.00000 0.00000 -0.00007 -0.00007 -3.09678 D27 -1.07349 0.00000 0.00000 -0.00014 -0.00014 -1.07363 D28 0.95274 0.00000 -0.00002 -0.00012 -0.00014 0.95260 D29 -0.00036 0.00000 -0.00002 0.00014 0.00012 -0.00024 D30 2.13311 0.00000 -0.00002 0.00013 0.00011 2.13322 D31 -2.10321 0.00000 -0.00004 0.00020 0.00016 -2.10305 D32 -2.13400 0.00000 -0.00003 0.00024 0.00021 -2.13379 D33 -0.00053 0.00000 -0.00004 0.00023 0.00019 -0.00033 D34 2.04633 0.00000 -0.00005 0.00030 0.00025 2.04658 D35 2.10225 0.00000 -0.00003 0.00023 0.00020 2.10245 D36 -2.04746 0.00000 -0.00004 0.00022 0.00018 -2.04728 D37 -0.00060 0.00000 -0.00005 0.00029 0.00024 -0.00036 D38 -0.95534 0.00000 0.00003 -0.00009 -0.00006 -0.95540 D39 -3.10854 0.00000 0.00000 -0.00014 -0.00013 -3.10867 D40 1.07437 0.00000 0.00002 -0.00011 -0.00009 1.07428 D41 -3.09376 0.00001 0.00005 -0.00008 -0.00003 -3.09379 D42 1.03623 0.00000 0.00002 -0.00013 -0.00010 1.03612 D43 -1.06405 0.00000 0.00003 -0.00010 -0.00007 -1.06411 D44 1.15831 0.00000 0.00005 -0.00012 -0.00008 1.15823 D45 -0.99490 0.00000 0.00002 -0.00017 -0.00015 -0.99504 D46 -3.09517 0.00000 0.00003 -0.00014 -0.00011 -3.09528 D47 1.00641 0.00000 -0.00005 0.00000 -0.00005 1.00636 D48 -2.13527 0.00000 -0.00008 0.00000 -0.00008 -2.13535 D49 -3.12903 0.00000 0.00000 -0.00003 -0.00003 -3.12906 D50 0.01248 0.00000 -0.00003 -0.00003 -0.00006 0.01241 D51 -0.98932 0.00000 -0.00004 -0.00003 -0.00007 -0.98939 D52 2.15219 0.00000 -0.00006 -0.00004 -0.00010 2.15209 D53 -3.09477 0.00000 0.00002 0.00007 0.00008 -3.09468 D54 -1.07151 0.00000 0.00000 0.00000 0.00000 -1.07151 D55 1.16210 0.00000 0.00002 0.00014 0.00017 1.16227 D56 -1.08479 0.00000 0.00003 0.00007 0.00010 -1.08470 D57 0.93847 0.00000 0.00001 0.00000 0.00001 0.93848 D58 -3.11111 0.00000 0.00004 0.00014 0.00018 -3.11093 D59 1.07362 0.00000 0.00000 0.00011 0.00012 1.07374 D60 3.09689 0.00000 -0.00002 0.00005 0.00003 3.09692 D61 -0.95269 0.00000 0.00001 0.00019 0.00020 -0.95249 D62 1.81315 0.00000 0.00004 -0.00002 0.00002 1.81317 D63 -0.25977 0.00000 0.00006 0.00001 0.00008 -0.25969 D64 -2.35883 0.00000 0.00003 -0.00005 -0.00002 -2.35885 D65 -0.00011 0.00000 -0.00001 0.00002 0.00001 -0.00009 D66 -2.09649 0.00001 -0.00001 0.00018 0.00017 -2.09631 D67 2.21202 0.00000 -0.00001 0.00012 0.00011 2.21213 D68 2.09631 -0.00001 -0.00006 -0.00009 -0.00015 2.09615 D69 -0.00007 0.00000 -0.00006 0.00007 0.00000 -0.00007 D70 -1.97475 -0.00001 -0.00006 0.00001 -0.00006 -1.97481 D71 -2.21215 -0.00001 -0.00002 -0.00010 -0.00012 -2.21228 D72 1.97465 0.00000 -0.00002 0.00006 0.00004 1.97469 D73 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00006 D74 2.42556 0.00000 -0.00004 -0.00010 -0.00014 2.42542 D75 -1.64340 0.00000 -0.00006 -0.00002 -0.00008 -1.64348 D76 0.42654 0.00000 -0.00004 -0.00010 -0.00014 0.42640 D77 -0.42659 0.00000 -0.00001 0.00016 0.00015 -0.42645 D78 -2.42555 0.00000 -0.00002 0.00013 0.00011 -2.42544 D79 1.64326 0.00000 -0.00002 0.00015 0.00013 1.64339 D80 -1.81304 0.00000 0.00004 -0.00007 -0.00002 -1.81306 D81 0.25991 0.00000 0.00004 -0.00014 -0.00010 0.25981 D82 2.35900 0.00000 0.00007 -0.00012 -0.00005 2.35895 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.670098D-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(1,6) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1027 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1045 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5544 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1028 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1044 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5143 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R15 R(5,13) 1.5533 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4441 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5587 -DE/DX = 0.0 ! ! R19 R(13,22) 1.106 -DE/DX = 0.0 ! ! R20 R(14,15) 1.44 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0982 -DE/DX = 0.0 ! ! R22 R(15,18) 1.099 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4399 -DE/DX = 0.0 ! ! R24 R(16,19) 1.4441 -DE/DX = 0.0 ! ! R25 R(16,23) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0092 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.3363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2687 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.2175 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.941 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.7113 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.0245 -DE/DX = 0.0 ! ! A9 A(8,2,16) 110.4245 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8997 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.3598 -DE/DX = 0.0 ! ! A12 A(2,3,21) 109.2326 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.8289 -DE/DX = 0.0 ! ! A14 A(4,3,21) 110.2655 -DE/DX = 0.0 ! ! A15 A(9,3,21) 106.1836 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.9008 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.8294 -DE/DX = 0.0 ! ! A18 A(3,4,20) 110.2682 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.3512 -DE/DX = 0.0 ! ! A20 A(5,4,20) 109.2419 -DE/DX = 0.0 ! ! A21 A(10,4,20) 106.1785 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.2766 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.7094 -DE/DX = 0.0 ! ! A24 A(4,5,13) 106.0175 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.2167 -DE/DX = 0.0 ! ! A26 A(6,5,13) 108.9423 -DE/DX = 0.0 ! ! A27 A(11,5,13) 110.4247 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.6537 -DE/DX = 0.0 ! ! A29 A(1,6,12) 126.3385 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.0078 -DE/DX = 0.0 ! ! A31 A(5,13,14) 111.6877 -DE/DX = 0.0 ! ! A32 A(5,13,16) 109.675 -DE/DX = 0.0 ! ! A33 A(5,13,22) 112.0428 -DE/DX = 0.0 ! ! A34 A(14,13,16) 104.9574 -DE/DX = 0.0 ! ! A35 A(14,13,22) 103.899 -DE/DX = 0.0 ! ! A36 A(16,13,22) 114.2489 -DE/DX = 0.0 ! ! A37 A(13,14,15) 108.8678 -DE/DX = 0.0 ! ! A38 A(14,15,17) 107.2918 -DE/DX = 0.0 ! ! A39 A(14,15,18) 109.7398 -DE/DX = 0.0 ! ! A40 A(14,15,19) 106.2704 -DE/DX = 0.0 ! ! A41 A(17,15,18) 116.0258 -DE/DX = 0.0 ! ! A42 A(17,15,19) 107.2975 -DE/DX = 0.0 ! ! A43 A(18,15,19) 109.747 -DE/DX = 0.0 ! ! A44 A(2,16,13) 109.6781 -DE/DX = 0.0 ! ! A45 A(2,16,19) 111.686 -DE/DX = 0.0 ! ! A46 A(2,16,23) 112.0421 -DE/DX = 0.0 ! ! A47 A(13,16,19) 104.9549 -DE/DX = 0.0 ! ! A48 A(13,16,23) 114.2526 -DE/DX = 0.0 ! ! A49 A(19,16,23) 103.8967 -DE/DX = 0.0 ! ! A50 A(15,19,16) 108.8701 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.6592 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2865 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 56.6908 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.3369 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.7173 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -123.3131 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0068 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -180.0015 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.9974 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0027 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.7637 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 177.2903 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -66.3293 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.1298 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -59.3435 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 57.0368 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -61.528 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) 60.9986 -DE/DX = 0.0 ! ! D19 D(16,2,3,21) 177.379 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -53.7609 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 62.1614 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) 178.256 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) 61.3959 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 177.3182 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -66.5872 -DE/DX = 0.0 ! ! D26 D(8,2,16,13) -177.4289 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -61.5066 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 54.588 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0205 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 122.2184 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -120.505 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -122.2692 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0303 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 117.2463 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 120.45 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -117.3111 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) -0.0345 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -54.7368 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -178.1062 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 61.5568 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -177.2591 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 59.3715 -DE/DX = 0.0 ! ! D43 D(10,4,5,13) -60.9655 -DE/DX = 0.0 ! ! D44 D(20,4,5,6) 66.3661 -DE/DX = 0.0 ! ! D45 D(20,4,5,11) -57.0033 -DE/DX = 0.0 ! ! D46 D(20,4,5,13) -177.3403 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.6628 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -122.3421 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -179.2803 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.7148 -DE/DX = 0.0 ! ! D51 D(13,5,6,1) -56.6838 -DE/DX = 0.0 ! ! D52 D(13,5,6,12) 123.3113 -DE/DX = 0.0 ! ! D53 D(4,5,13,14) -177.3172 -DE/DX = 0.0 ! ! D54 D(4,5,13,16) -61.3927 -DE/DX = 0.0 ! ! D55 D(4,5,13,22) 66.5837 -DE/DX = 0.0 ! ! D56 D(6,5,13,14) -62.1541 -DE/DX = 0.0 ! ! D57 D(6,5,13,16) 53.7704 -DE/DX = 0.0 ! ! D58 D(6,5,13,22) -178.2532 -DE/DX = 0.0 ! ! D59 D(11,5,13,14) 61.514 -DE/DX = 0.0 ! ! D60 D(11,5,13,16) 177.4385 -DE/DX = 0.0 ! ! D61 D(11,5,13,22) -54.585 -DE/DX = 0.0 ! ! D62 D(5,13,14,15) 103.886 -DE/DX = 0.0 ! ! D63 D(16,13,14,15) -14.8835 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) -135.1508 -DE/DX = 0.0 ! ! D65 D(5,13,16,2) -0.0061 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -120.1199 -DE/DX = 0.0 ! ! D67 D(5,13,16,23) 126.7393 -DE/DX = 0.0 ! ! D68 D(14,13,16,2) 120.1096 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) -0.0042 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -113.145 -DE/DX = 0.0 ! ! D71 D(22,13,16,2) -126.7471 -DE/DX = 0.0 ! ! D72 D(22,13,16,19) 113.1391 -DE/DX = 0.0 ! ! D73 D(22,13,16,23) -0.0017 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 138.9743 -DE/DX = 0.0 ! ! D75 D(13,14,15,18) -94.1597 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 24.4387 -DE/DX = 0.0 ! ! D77 D(14,15,19,16) -24.4421 -DE/DX = 0.0 ! ! D78 D(17,15,19,16) -138.9738 -DE/DX = 0.0 ! ! D79 D(18,15,19,16) 94.1516 -DE/DX = 0.0 ! ! D80 D(2,16,19,15) -103.8793 -DE/DX = 0.0 ! ! D81 D(13,16,19,15) 14.8915 -DE/DX = 0.0 ! ! D82 D(23,16,19,15) 135.1608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599550 1.129772 1.100805 2 6 0 0.888354 1.410497 1.127747 3 6 0 1.350223 1.593143 -0.345216 4 6 0 0.499800 2.687370 -1.031727 5 6 0 -0.544291 3.253066 -0.028673 6 6 0 -1.337289 2.078602 0.505211 7 1 0 -0.967866 0.218709 1.544417 8 1 0 1.456361 0.609238 1.638716 9 1 0 2.422249 1.848889 -0.382233 10 1 0 1.140567 3.498260 -1.416395 11 1 0 -1.192938 4.016619 -0.499836 12 1 0 -2.408326 2.071390 0.381514 13 6 0 0.273739 3.879342 1.133842 14 8 0 -0.585347 4.391811 2.175341 15 6 0 -0.563804 3.478289 3.288296 16 6 0 1.131115 2.776709 1.825781 17 1 0 -0.528004 4.081636 4.205180 18 1 0 -1.403682 2.774159 3.206869 19 8 0 0.682075 2.761982 3.198213 20 1 0 -0.026662 2.269220 -1.907956 21 1 0 1.244004 0.633454 -0.881465 22 1 0 0.850578 4.764213 0.805873 23 1 0 2.207710 3.018853 1.901108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514394 0.000000 3 C 2.471296 1.554446 0.000000 4 C 2.860484 2.538642 1.546561 0.000000 5 C 2.405649 2.604772 2.538647 1.554431 0.000000 6 C 1.341369 2.405702 2.860353 2.471370 1.514345 7 H 1.078186 2.244889 3.291401 3.858088 3.444030 8 H 2.187938 1.107131 2.217053 3.516377 3.711148 9 H 3.442064 2.196603 1.102731 2.195610 3.301072 10 H 3.869630 3.300760 2.195643 1.102767 2.196506 11 H 3.353810 3.711155 3.516363 2.217019 1.107136 12 H 2.162335 3.444087 3.857920 3.291485 2.244825 13 C 2.885110 2.544206 2.927992 2.482255 1.553331 14 O 3.434491 3.486757 4.234641 3.790508 2.481150 15 C 3.209661 3.324529 4.518814 4.518783 3.324663 16 C 2.496636 1.553293 2.482351 2.927779 2.544189 17 H 4.284362 4.314121 5.516017 5.515936 4.314198 18 H 2.790366 3.381678 4.647161 4.647200 3.381810 19 O 2.950558 2.481107 3.790580 4.234523 3.486822 20 H 3.267902 3.284837 2.189760 1.104441 2.183483 21 H 2.752166 2.183396 1.104467 2.189746 3.284451 22 H 3.924158 3.369338 3.410328 2.795191 2.219390 23 H 3.477042 2.219368 2.795337 3.410038 3.369335 6 7 8 9 10 6 C 0.000000 7 H 2.162319 0.000000 8 H 3.353856 2.457292 0.000000 9 H 3.869684 4.226387 2.560061 0.000000 10 H 3.442058 4.895645 4.216619 2.330799 0.000000 11 H 2.187890 4.318998 4.816891 4.216926 2.560082 12 H 1.078180 2.619101 4.319057 4.895638 4.226473 13 C 2.496649 3.887209 3.513841 3.322246 2.720353 14 O 2.950540 4.237825 4.331789 4.696092 4.083844 15 C 3.209823 3.718768 3.877323 5.004422 5.003937 16 C 2.885182 3.320881 2.199707 2.720883 3.321509 17 H 4.284490 4.711193 4.752051 5.893515 5.892924 18 H 2.790550 3.079612 3.914822 5.326869 5.326546 19 O 3.434691 3.453344 2.768728 4.084304 4.695415 20 H 2.752717 4.124238 4.187336 2.915764 1.764822 21 H 3.267169 3.308970 2.529228 1.764873 2.916154 22 H 3.477019 4.951140 4.280703 3.518645 2.573947 23 H 3.924235 4.248802 2.537640 2.574586 3.517734 11 12 13 14 15 11 H 0.000000 12 H 2.457206 0.000000 13 C 2.199748 3.320868 0.000000 14 O 2.768846 3.453321 1.444082 0.000000 15 C 3.877570 3.719006 2.346059 1.440019 0.000000 16 C 3.513842 3.887289 1.558740 2.382643 2.346042 17 H 4.752214 4.711382 3.180697 2.054201 1.098174 18 H 3.915071 3.079907 2.886627 2.085790 1.099010 19 O 4.331899 4.238076 2.382616 2.304120 1.439939 20 H 2.529112 3.309552 3.454746 4.635822 5.362033 21 H 4.186899 4.123383 3.941911 5.178401 5.361730 22 H 2.537662 4.248744 1.106030 2.018912 3.133129 23 H 4.280710 4.951226 2.251529 3.124322 3.133155 16 17 18 19 20 16 C 0.000000 17 H 3.180731 0.000000 18 H 2.886625 1.863580 0.000000 19 O 1.444100 2.054206 2.085810 0.000000 20 H 3.941926 6.395829 5.320957 5.178618 0.000000 21 H 3.454774 6.395618 5.320464 4.635749 2.311710 22 H 2.251462 3.731178 3.847958 3.124198 3.789381 23 H 1.106058 3.731271 3.847991 2.018917 4.479212 21 22 23 21 H 0.000000 22 H 4.479404 0.000000 23 H 3.789666 2.467313 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 -0.601016 -0.670659 1.469750 2 6 0 -0.723970 -1.302394 0.098918 3 6 0 -2.040217 -0.773331 -0.536605 4 6 0 -2.040127 0.773230 -0.536868 5 6 0 -0.724068 1.302378 0.098935 6 6 0 -0.601152 0.670710 1.469749 7 1 0 -0.523384 -1.309501 2.334816 8 1 0 -0.706940 -2.408449 0.144632 9 1 0 -2.156553 -1.165607 -1.560618 10 1 0 -2.155879 1.165192 -1.561105 11 1 0 -0.707159 2.408441 0.144639 12 1 0 -0.523612 1.309600 2.334780 13 6 0 0.427881 0.779409 -0.802371 14 8 0 1.722862 1.152084 -0.283227 15 6 0 2.325698 -0.000065 0.335478 16 6 0 0.427852 -0.779331 -0.802432 17 1 0 3.388672 0.000022 0.059664 18 1 0 2.106971 -0.000080 1.412503 19 8 0 1.722889 -1.152036 -0.283399 20 1 0 -2.901794 1.155972 0.038308 21 1 0 -2.901617 -1.155738 0.039244 22 1 0 0.405037 1.233697 -1.810539 23 1 0 0.404962 -1.233616 -1.810632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269248 1.1688866 1.0614886 ********************************************************************** 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 -- -1.16103 -1.10572 -1.04410 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85739 -0.80246 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63775 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53873 -0.51921 -0.51502 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41593 -0.38070 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13584 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15501 0.16498 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 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 4.159130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122523 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122518 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159114 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858969 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867845 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867846 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854595 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899152 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.483800 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773277 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899150 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.865804 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884062 19 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483783 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858619 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858611 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862676 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862665 Mulliken charges: 1 1 C -0.159130 2 C -0.122523 3 C -0.271138 4 C -0.271154 5 C -0.122518 6 C -0.159114 7 H 0.145403 8 H 0.141031 9 H 0.132155 10 H 0.132154 11 H 0.141027 12 H 0.145405 13 C 0.100848 14 O -0.483800 15 C 0.226723 16 C 0.100850 17 H 0.134196 18 H 0.115938 19 O -0.483783 20 H 0.141381 21 H 0.141389 22 H 0.137324 23 H 0.137335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013727 2 C 0.018508 3 C 0.002405 4 C 0.002381 5 C 0.018510 6 C -0.013709 13 C 0.238173 14 O -0.483800 15 C 0.476857 16 C 0.238185 19 O -0.483783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2776 Y= -0.0003 Z= -0.0399 Tot= 2.2780 N-N= 3.880147765370D+02 E-N=-6.996275683241D+02 KE=-3.767598039202D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C9H12O2|KK3015|22-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.5995497992,1.129772242,1.1008051523|C,0 .8883536574,1.4104973421,1.1277470698|C,1.3502229987,1.5931427163,-0.3 452162506|C,0.4997995421,2.6873696716,-1.0317268563|C,-0.5442910172,3. 2530656734,-0.0286728778|C,-1.3372888503,2.0786021113,0.505210707|H,-0 .9678662654,0.2187092326,1.544416711|H,1.4563612347,0.6092377615,1.638 7162419|H,2.4222492875,1.8488887795,-0.3822333579|H,1.140566889,3.4982 595069,-1.4163946005|H,-1.1929377996,4.0166189781,-0.4998355468|H,-2.4 083257003,2.0713896279,0.3815143544|C,0.2737393313,3.8793424145,1.1338 420286|O,-0.5853468004,4.3918109227,2.1753414899|C,-0.5638037798,3.478 2886242,3.2882955564|C,1.1311147171,2.776709482,1.8257806254|H,-0.5280 041846,4.0816357118,4.2051800011|H,-1.4036817471,2.7741592232,3.206869 2414|O,0.6820752147,2.761981709,3.198212922|H,-0.0266624244,2.26921981 29,-1.9079562067|H,1.2440036394,0.63345448,-0.8814651779|H,0.850577663 4,4.7642127672,0.8058727269|H,2.2077101429,3.0188527393,1.9011083362|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140574|RMSD=8.165e-009|RMSF= 1.076e-005|Dipole=0.1723571,-0.36756,-0.7990154|PG=C01 [X(C9H12O2)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:15:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5995497992,1.129772242,1.1008051523 C,0,0.8883536574,1.4104973421,1.1277470698 C,0,1.3502229987,1.5931427163,-0.3452162506 C,0,0.4997995421,2.6873696716,-1.0317268563 C,0,-0.5442910172,3.2530656734,-0.0286728778 C,0,-1.3372888503,2.0786021113,0.505210707 H,0,-0.9678662654,0.2187092326,1.544416711 H,0,1.4563612347,0.6092377615,1.6387162419 H,0,2.4222492875,1.8488887795,-0.3822333579 H,0,1.140566889,3.4982595069,-1.4163946005 H,0,-1.1929377996,4.0166189781,-0.4998355468 H,0,-2.4083257003,2.0713896279,0.3815143544 C,0,0.2737393313,3.8793424145,1.1338420286 O,0,-0.5853468004,4.3918109227,2.1753414899 C,0,-0.5638037798,3.4782886242,3.2882955564 C,0,1.1311147171,2.776709482,1.8257806254 H,0,-0.5280041846,4.0816357118,4.2051800011 H,0,-1.4036817471,2.7741592232,3.2068692414 O,0,0.6820752147,2.761981709,3.198212922 H,0,-0.0266624244,2.2692198129,-1.9079562067 H,0,1.2440036394,0.63345448,-0.8814651779 H,0,0.8505776634,4.7642127672,0.8058727269 H,0,2.2077101429,3.0188527393,1.9011083362 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(1,6) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5544 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5466 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1027 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5544 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1028 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1044 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5143 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1071 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.5533 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4441 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5587 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.106 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.44 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0982 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.099 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4441 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.1061 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6544 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0092 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 126.3363 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.2687 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.2175 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.941 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 111.7113 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 106.0245 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 110.4245 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8997 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.3598 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 109.2326 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.8289 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 110.2655 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 106.1836 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.9008 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.8294 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 110.2682 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.3512 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 109.2419 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 106.1785 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 107.2766 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 111.7094 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 106.0175 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.2167 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 108.9423 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 110.4247 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.6537 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 126.3385 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.0078 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 111.6877 calculate D2E/DX2 analytically ! ! A32 A(5,13,16) 109.675 calculate D2E/DX2 analytically ! ! A33 A(5,13,22) 112.0428 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 104.9574 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 103.899 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 114.2489 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 108.8678 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 107.2918 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 109.7398 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 106.2704 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 116.0258 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 107.2975 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 109.747 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 109.6781 calculate D2E/DX2 analytically ! ! A45 A(2,16,19) 111.686 calculate D2E/DX2 analytically ! ! A46 A(2,16,23) 112.0421 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 104.9549 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 114.2526 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 103.8967 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 108.8701 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.6592 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2865 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 56.6908 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.3369 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.7173 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -123.3131 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0068 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9985 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.9974 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0027 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.7637 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 177.2903 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -66.3293 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 178.1298 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -59.3435 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 57.0368 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -61.528 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 60.9986 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 177.379 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -53.7609 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 62.1614 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 178.256 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 61.3959 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 177.3182 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -66.5872 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) -177.4289 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -61.5066 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 54.588 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0205 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 122.2184 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -120.505 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -122.2692 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0303 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 117.2463 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 120.45 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -117.3111 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) -0.0345 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -54.7368 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -178.1062 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 61.5568 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -177.2591 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 59.3715 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,13) -60.9655 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 66.3661 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -57.0033 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,13) -177.3403 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 57.6628 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -122.3421 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -179.2803 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.7148 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,1) -56.6838 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,12) 123.3113 calculate D2E/DX2 analytically ! ! D53 D(4,5,13,14) -177.3172 calculate D2E/DX2 analytically ! ! D54 D(4,5,13,16) -61.3927 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,22) 66.5837 calculate D2E/DX2 analytically ! ! D56 D(6,5,13,14) -62.1541 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,16) 53.7704 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,22) -178.2532 calculate D2E/DX2 analytically ! ! D59 D(11,5,13,14) 61.514 calculate D2E/DX2 analytically ! ! D60 D(11,5,13,16) 177.4385 calculate D2E/DX2 analytically ! ! D61 D(11,5,13,22) -54.585 calculate D2E/DX2 analytically ! ! D62 D(5,13,14,15) 103.886 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -14.8835 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -135.1508 calculate D2E/DX2 analytically ! ! D65 D(5,13,16,2) -0.0061 calculate D2E/DX2 analytically ! ! D66 D(5,13,16,19) -120.1199 calculate D2E/DX2 analytically ! ! D67 D(5,13,16,23) 126.7393 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,2) 120.1096 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) -0.0042 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -113.145 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,2) -126.7471 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 113.1391 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) -0.0017 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 138.9743 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -94.1597 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 24.4387 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -24.4421 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -138.9738 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 94.1516 calculate D2E/DX2 analytically ! ! D80 D(2,16,19,15) -103.8793 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 14.8915 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 135.1608 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 -0.599550 1.129772 1.100805 2 6 0 0.888354 1.410497 1.127747 3 6 0 1.350223 1.593143 -0.345216 4 6 0 0.499800 2.687370 -1.031727 5 6 0 -0.544291 3.253066 -0.028673 6 6 0 -1.337289 2.078602 0.505211 7 1 0 -0.967866 0.218709 1.544417 8 1 0 1.456361 0.609238 1.638716 9 1 0 2.422249 1.848889 -0.382233 10 1 0 1.140567 3.498260 -1.416395 11 1 0 -1.192938 4.016619 -0.499836 12 1 0 -2.408326 2.071390 0.381514 13 6 0 0.273739 3.879342 1.133842 14 8 0 -0.585347 4.391811 2.175341 15 6 0 -0.563804 3.478289 3.288296 16 6 0 1.131115 2.776709 1.825781 17 1 0 -0.528004 4.081636 4.205180 18 1 0 -1.403682 2.774159 3.206869 19 8 0 0.682075 2.761982 3.198213 20 1 0 -0.026662 2.269220 -1.907956 21 1 0 1.244004 0.633454 -0.881465 22 1 0 0.850578 4.764213 0.805873 23 1 0 2.207710 3.018853 1.901108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514394 0.000000 3 C 2.471296 1.554446 0.000000 4 C 2.860484 2.538642 1.546561 0.000000 5 C 2.405649 2.604772 2.538647 1.554431 0.000000 6 C 1.341369 2.405702 2.860353 2.471370 1.514345 7 H 1.078186 2.244889 3.291401 3.858088 3.444030 8 H 2.187938 1.107131 2.217053 3.516377 3.711148 9 H 3.442064 2.196603 1.102731 2.195610 3.301072 10 H 3.869630 3.300760 2.195643 1.102767 2.196506 11 H 3.353810 3.711155 3.516363 2.217019 1.107136 12 H 2.162335 3.444087 3.857920 3.291485 2.244825 13 C 2.885110 2.544206 2.927992 2.482255 1.553331 14 O 3.434491 3.486757 4.234641 3.790508 2.481150 15 C 3.209661 3.324529 4.518814 4.518783 3.324663 16 C 2.496636 1.553293 2.482351 2.927779 2.544189 17 H 4.284362 4.314121 5.516017 5.515936 4.314198 18 H 2.790366 3.381678 4.647161 4.647200 3.381810 19 O 2.950558 2.481107 3.790580 4.234523 3.486822 20 H 3.267902 3.284837 2.189760 1.104441 2.183483 21 H 2.752166 2.183396 1.104467 2.189746 3.284451 22 H 3.924158 3.369338 3.410328 2.795191 2.219390 23 H 3.477042 2.219368 2.795337 3.410038 3.369335 6 7 8 9 10 6 C 0.000000 7 H 2.162319 0.000000 8 H 3.353856 2.457292 0.000000 9 H 3.869684 4.226387 2.560061 0.000000 10 H 3.442058 4.895645 4.216619 2.330799 0.000000 11 H 2.187890 4.318998 4.816891 4.216926 2.560082 12 H 1.078180 2.619101 4.319057 4.895638 4.226473 13 C 2.496649 3.887209 3.513841 3.322246 2.720353 14 O 2.950540 4.237825 4.331789 4.696092 4.083844 15 C 3.209823 3.718768 3.877323 5.004422 5.003937 16 C 2.885182 3.320881 2.199707 2.720883 3.321509 17 H 4.284490 4.711193 4.752051 5.893515 5.892924 18 H 2.790550 3.079612 3.914822 5.326869 5.326546 19 O 3.434691 3.453344 2.768728 4.084304 4.695415 20 H 2.752717 4.124238 4.187336 2.915764 1.764822 21 H 3.267169 3.308970 2.529228 1.764873 2.916154 22 H 3.477019 4.951140 4.280703 3.518645 2.573947 23 H 3.924235 4.248802 2.537640 2.574586 3.517734 11 12 13 14 15 11 H 0.000000 12 H 2.457206 0.000000 13 C 2.199748 3.320868 0.000000 14 O 2.768846 3.453321 1.444082 0.000000 15 C 3.877570 3.719006 2.346059 1.440019 0.000000 16 C 3.513842 3.887289 1.558740 2.382643 2.346042 17 H 4.752214 4.711382 3.180697 2.054201 1.098174 18 H 3.915071 3.079907 2.886627 2.085790 1.099010 19 O 4.331899 4.238076 2.382616 2.304120 1.439939 20 H 2.529112 3.309552 3.454746 4.635822 5.362033 21 H 4.186899 4.123383 3.941911 5.178401 5.361730 22 H 2.537662 4.248744 1.106030 2.018912 3.133129 23 H 4.280710 4.951226 2.251529 3.124322 3.133155 16 17 18 19 20 16 C 0.000000 17 H 3.180731 0.000000 18 H 2.886625 1.863580 0.000000 19 O 1.444100 2.054206 2.085810 0.000000 20 H 3.941926 6.395829 5.320957 5.178618 0.000000 21 H 3.454774 6.395618 5.320464 4.635749 2.311710 22 H 2.251462 3.731178 3.847958 3.124198 3.789381 23 H 1.106058 3.731271 3.847991 2.018917 4.479212 21 22 23 21 H 0.000000 22 H 4.479404 0.000000 23 H 3.789666 2.467313 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 -0.601016 -0.670659 1.469750 2 6 0 -0.723970 -1.302394 0.098918 3 6 0 -2.040217 -0.773331 -0.536605 4 6 0 -2.040127 0.773230 -0.536868 5 6 0 -0.724068 1.302378 0.098935 6 6 0 -0.601152 0.670710 1.469749 7 1 0 -0.523384 -1.309501 2.334816 8 1 0 -0.706940 -2.408449 0.144632 9 1 0 -2.156553 -1.165607 -1.560618 10 1 0 -2.155879 1.165192 -1.561105 11 1 0 -0.707159 2.408441 0.144639 12 1 0 -0.523612 1.309600 2.334780 13 6 0 0.427881 0.779409 -0.802371 14 8 0 1.722862 1.152084 -0.283227 15 6 0 2.325698 -0.000065 0.335478 16 6 0 0.427852 -0.779331 -0.802432 17 1 0 3.388672 0.000022 0.059664 18 1 0 2.106971 -0.000080 1.412503 19 8 0 1.722889 -1.152036 -0.283399 20 1 0 -2.901794 1.155972 0.038308 21 1 0 -2.901617 -1.155738 0.039244 22 1 0 0.405037 1.233697 -1.810539 23 1 0 0.404962 -1.233616 -1.810632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269248 1.1688866 1.0614886 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 388.0147765370 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6.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) = -0.114057352698 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=4.16D-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=5.19D-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 -- -1.16103 -1.10572 -1.04410 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85739 -0.80246 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63775 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53873 -0.51921 -0.51502 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41593 -0.38070 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13584 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15501 0.16498 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 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 4.159130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122518 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159114 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858969 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867845 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867846 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854595 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899152 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.483800 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773277 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899150 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.865804 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884062 19 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483783 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858619 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858611 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862676 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862665 Mulliken charges: 1 1 C -0.159130 2 C -0.122522 3 C -0.271138 4 C -0.271154 5 C -0.122518 6 C -0.159114 7 H 0.145403 8 H 0.141031 9 H 0.132155 10 H 0.132154 11 H 0.141027 12 H 0.145405 13 C 0.100848 14 O -0.483800 15 C 0.226723 16 C 0.100850 17 H 0.134196 18 H 0.115938 19 O -0.483783 20 H 0.141381 21 H 0.141389 22 H 0.137324 23 H 0.137335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013727 2 C 0.018508 3 C 0.002405 4 C 0.002381 5 C 0.018510 6 C -0.013709 13 C 0.238173 14 O -0.483800 15 C 0.476857 16 C 0.238185 19 O -0.483783 APT charges: 1 1 C -0.180145 2 C -0.121333 3 C -0.278380 4 C -0.278398 5 C -0.121322 6 C -0.180137 7 H 0.162873 8 H 0.125640 9 H 0.128535 10 H 0.128525 11 H 0.125635 12 H 0.162881 13 C 0.267631 14 O -0.648343 15 C 0.472382 16 C 0.267649 17 H 0.108884 18 H 0.044638 19 O -0.648365 20 H 0.137292 21 H 0.137285 22 H 0.093267 23 H 0.093283 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017272 2 C 0.004307 3 C -0.012561 4 C -0.012581 5 C 0.004313 6 C -0.017256 13 C 0.360897 14 O -0.648343 15 C 0.625904 16 C 0.360932 19 O -0.648365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2776 Y= -0.0003 Z= -0.0399 Tot= 2.2780 N-N= 3.880147765370D+02 E-N=-6.996275683329D+02 KE=-3.767598039128D+01 Exact polarizability: 67.209 -0.002 75.392 4.154 0.000 58.122 Approx polarizability: 46.588 -0.002 61.819 5.054 0.000 43.059 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 --- -2.4391 -0.9989 -0.0031 0.0428 0.5897 1.6338 Low frequencies --- 101.4557 184.9797 224.1252 Diagonal vibrational polarizability: 11.8174709 6.1752647 12.3968715 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 -- 101.4556 184.9797 224.1252 Red. masses -- 4.5747 2.5969 1.8995 Frc consts -- 0.0277 0.0524 0.0562 IR Inten -- 0.3356 7.1893 0.0620 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 2 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 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 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 6 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 7 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 8 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 9 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 10 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 11 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 12 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 13 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 14 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 0.03 0.02 -0.04 15 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 16 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 17 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 18 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 19 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.04 0.02 0.04 20 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 21 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 0.21 0.41 22 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 23 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 4 5 6 A A A Frequencies -- 238.9193 317.5595 352.4834 Red. masses -- 4.0506 4.6104 2.7529 Frc consts -- 0.1362 0.2739 0.2015 IR Inten -- 13.7239 0.7921 1.9276 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.11 -0.05 -0.06 0.03 -0.13 0.00 -0.07 2 6 -0.03 0.00 -0.10 -0.07 -0.04 0.03 0.03 0.00 -0.09 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 -0.03 0.00 -0.10 0.07 -0.04 -0.03 0.03 0.00 -0.09 6 6 0.17 0.00 -0.11 0.05 -0.06 -0.03 -0.13 0.00 -0.07 7 1 0.36 0.00 -0.13 -0.12 -0.04 0.04 -0.33 0.00 -0.06 8 1 -0.04 0.00 -0.11 -0.26 -0.04 0.02 0.06 0.00 -0.13 9 1 -0.17 0.00 0.03 -0.12 0.12 0.07 -0.33 -0.01 0.18 10 1 -0.17 0.00 0.03 0.12 0.12 -0.07 -0.33 0.01 0.18 11 1 -0.04 0.00 -0.11 0.26 -0.04 -0.02 0.06 0.00 -0.13 12 1 0.36 0.00 -0.13 0.12 -0.04 -0.04 -0.33 0.00 -0.06 13 6 0.00 0.00 -0.05 -0.05 -0.19 -0.06 0.08 -0.01 -0.03 14 8 -0.11 0.03 0.21 -0.20 0.05 0.12 0.08 0.00 0.01 15 6 0.07 0.00 -0.04 0.00 0.11 0.00 0.08 0.00 0.02 16 6 0.00 0.00 -0.05 0.05 -0.19 0.06 0.08 0.01 -0.03 17 1 -0.01 0.00 -0.38 0.00 0.31 0.00 0.09 0.00 0.03 18 1 0.43 0.00 0.04 0.00 -0.02 0.00 0.07 0.00 0.02 19 8 -0.11 -0.03 0.21 0.20 0.05 -0.12 0.08 0.00 0.01 20 1 -0.02 0.00 0.11 0.05 0.26 -0.10 0.04 -0.01 0.36 21 1 -0.02 0.00 0.10 -0.05 0.26 0.10 0.04 0.01 0.36 22 1 0.13 0.01 -0.04 -0.03 -0.31 -0.11 0.12 0.00 -0.03 23 1 0.13 -0.01 -0.04 0.03 -0.31 0.11 0.12 0.00 -0.03 7 8 9 A A A Frequencies -- 375.9348 457.2817 527.6847 Red. masses -- 3.3035 4.1012 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3357 3.0911 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.02 -0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 2 6 0.08 0.03 -0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 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 -0.08 0.03 0.04 0.17 0.02 0.01 -0.08 0.06 0.13 6 6 -0.23 0.02 0.04 -0.07 0.00 0.03 0.13 0.12 0.10 7 1 0.58 0.00 -0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 8 1 -0.03 0.03 -0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 9 1 0.05 0.11 0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 10 1 -0.05 0.11 -0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 11 1 0.03 0.03 0.03 0.27 0.02 0.03 -0.13 0.06 0.05 12 1 -0.58 0.00 0.09 -0.43 0.00 0.06 0.41 0.02 0.14 13 6 -0.07 -0.06 0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 14 8 -0.05 -0.08 -0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 15 6 0.00 -0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 16 6 0.07 -0.06 -0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 17 1 0.00 0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 19 8 0.05 -0.08 0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 20 1 -0.10 0.08 -0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 21 1 0.10 0.08 0.04 0.19 0.01 0.10 0.12 -0.03 0.20 22 1 -0.13 -0.04 0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 23 1 0.13 -0.04 -0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 10 11 12 A A A Frequencies -- 589.1999 621.6249 689.9002 Red. masses -- 4.2540 6.6802 6.7930 Frc consts -- 0.8701 1.5209 1.9050 IR Inten -- 0.1707 2.2283 0.1020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.14 0.02 0.01 0.24 0.00 0.00 0.00 2 6 0.15 0.01 0.09 0.01 0.36 0.00 -0.01 0.03 -0.01 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 -0.15 0.01 -0.09 0.01 -0.36 0.00 -0.01 -0.03 -0.01 6 6 0.08 -0.14 -0.14 0.02 -0.01 0.24 0.00 0.00 0.00 7 1 -0.36 -0.06 0.21 -0.05 -0.19 0.08 0.08 -0.01 -0.02 8 1 0.17 0.01 -0.08 0.04 0.34 -0.01 -0.08 0.02 -0.02 9 1 0.24 0.06 0.10 -0.02 -0.06 -0.05 -0.09 -0.03 0.01 10 1 -0.24 0.06 -0.10 -0.02 0.06 -0.05 -0.09 0.03 0.01 11 1 -0.17 0.01 0.08 0.04 -0.34 -0.01 -0.08 -0.02 -0.02 12 1 0.36 -0.06 -0.21 -0.05 0.19 0.08 0.08 0.01 -0.02 13 6 -0.05 0.09 -0.04 0.09 -0.05 -0.19 0.13 0.07 0.10 14 8 -0.01 -0.06 -0.03 0.01 0.01 0.02 0.05 0.36 0.01 15 6 0.00 -0.07 0.00 0.02 0.00 0.01 -0.22 0.00 -0.20 16 6 0.05 0.09 0.04 0.09 0.05 -0.19 0.13 -0.07 0.10 17 1 0.00 -0.01 0.00 0.02 0.00 0.01 -0.17 0.00 0.11 18 1 0.00 -0.04 0.00 0.02 0.00 0.01 -0.59 0.00 -0.26 19 8 0.01 -0.06 0.03 0.01 -0.01 0.02 0.05 -0.36 0.01 20 1 -0.21 0.06 -0.11 -0.08 0.09 -0.08 0.01 -0.02 0.06 21 1 0.21 0.06 0.11 -0.08 -0.09 -0.08 0.01 0.02 0.06 22 1 0.00 0.11 -0.03 0.09 0.19 -0.07 -0.06 -0.16 0.00 23 1 0.00 0.11 0.03 0.09 -0.19 -0.07 -0.06 0.16 0.00 13 14 15 A A A Frequencies -- 753.8082 787.0505 834.8404 Red. masses -- 5.4726 1.2791 1.4774 Frc consts -- 1.8322 0.4668 0.6067 IR Inten -- 0.6004 21.4399 55.5214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 0.09 -0.12 -0.02 -0.01 -0.02 0.01 -0.02 -0.01 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 -0.09 -0.12 0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 6 6 0.02 0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 7 1 -0.27 0.07 -0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 8 1 -0.04 -0.11 0.15 0.00 -0.02 -0.01 0.06 -0.01 0.01 9 1 0.08 0.06 0.05 0.36 0.29 -0.11 0.08 0.09 0.00 10 1 -0.08 0.07 -0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 11 1 0.04 -0.11 -0.15 0.00 0.02 -0.01 0.06 0.01 0.01 12 1 0.27 0.07 0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 13 6 0.05 -0.20 0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 14 8 0.17 0.12 0.03 0.01 0.01 0.01 0.01 0.00 0.01 15 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 -0.20 -0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 17 1 0.00 -0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.00 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 -0.17 0.12 -0.03 0.01 -0.01 0.01 0.01 0.00 0.01 20 1 -0.21 0.04 -0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 21 1 0.21 0.04 0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 22 1 0.04 -0.16 0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 23 1 -0.04 -0.16 -0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 16 17 18 A A A Frequencies -- 893.5210 912.3037 924.6633 Red. masses -- 2.9525 2.4794 3.2022 Frc consts -- 1.3888 1.2158 1.6131 IR Inten -- 31.1652 17.3922 12.7664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 0.02 0.00 0.03 0.01 -0.09 0.08 2 6 -0.03 0.03 0.03 -0.07 -0.10 0.07 0.01 0.26 -0.02 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 0.03 0.03 -0.03 -0.07 0.10 0.07 -0.01 0.26 0.02 6 6 -0.02 -0.03 -0.13 0.02 0.00 0.03 -0.01 -0.09 -0.08 7 1 -0.07 0.12 0.24 -0.13 0.09 0.12 -0.01 -0.21 -0.03 8 1 0.00 0.05 0.04 -0.27 -0.09 0.25 -0.04 0.22 -0.03 9 1 0.13 0.01 -0.02 -0.08 -0.15 0.05 -0.08 -0.16 0.02 10 1 -0.13 0.01 0.02 -0.08 0.15 0.05 0.08 -0.16 -0.02 11 1 0.00 0.05 -0.04 -0.27 0.09 0.25 0.04 0.22 0.03 12 1 0.07 0.12 -0.24 -0.13 -0.09 0.12 0.01 -0.21 0.03 13 6 -0.03 -0.03 0.21 0.01 0.13 -0.15 -0.01 -0.10 0.02 14 8 -0.02 -0.05 -0.02 0.06 0.02 0.03 0.04 0.04 0.02 15 6 0.00 0.11 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 16 6 0.03 -0.03 -0.21 0.01 -0.13 -0.15 0.01 -0.10 -0.02 17 1 0.00 0.32 0.00 0.05 0.00 0.07 0.00 -0.28 0.00 18 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 8 0.02 -0.05 0.02 0.06 -0.02 0.03 -0.04 0.04 -0.02 20 1 0.25 0.04 0.22 -0.08 -0.21 0.03 -0.12 -0.18 -0.08 21 1 -0.25 0.04 -0.22 -0.08 0.21 0.03 0.12 -0.18 0.08 22 1 -0.06 0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 -0.11 23 1 0.06 0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 0.11 19 20 21 A A A Frequencies -- 954.6499 965.6788 966.1911 Red. masses -- 1.5860 2.2645 1.8364 Frc consts -- 0.8516 1.2442 1.0100 IR Inten -- 5.6245 0.9893 0.4433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 -0.01 0.00 -0.02 0.09 0.01 0.08 2 6 0.00 -0.02 -0.01 -0.06 0.08 -0.04 0.03 -0.04 -0.02 3 6 0.03 0.00 -0.07 0.11 0.14 0.06 -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 0.00 -0.02 0.01 -0.06 -0.08 -0.04 -0.03 -0.04 0.02 6 6 0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 0.01 -0.08 7 1 0.57 0.10 0.07 -0.06 -0.09 -0.09 -0.33 0.19 0.24 8 1 0.02 -0.01 0.01 -0.54 0.06 -0.13 0.01 -0.03 0.00 9 1 -0.26 0.03 -0.02 0.08 0.18 0.02 -0.41 0.11 -0.08 10 1 0.26 0.03 0.02 0.07 -0.18 0.02 0.41 0.11 0.08 11 1 -0.02 -0.01 -0.01 -0.54 -0.06 -0.13 -0.02 -0.03 0.00 12 1 -0.57 0.10 -0.07 -0.07 0.08 -0.09 0.33 0.19 -0.24 13 6 0.00 0.00 0.02 0.03 0.06 0.03 -0.01 0.01 -0.01 14 8 0.01 -0.01 0.00 -0.01 -0.03 -0.02 -0.01 0.03 -0.01 15 6 0.00 0.03 0.00 -0.05 0.00 0.02 0.00 -0.07 0.00 16 6 0.00 0.00 -0.02 0.03 -0.06 0.03 0.01 0.01 0.01 17 1 0.00 0.06 0.00 -0.10 0.00 -0.22 0.00 -0.19 0.00 18 1 0.00 -0.03 0.00 0.15 0.00 0.04 0.00 0.07 0.00 19 8 -0.01 -0.01 0.00 -0.01 0.03 -0.02 0.01 0.03 0.01 20 1 -0.16 0.01 -0.17 0.08 -0.11 0.04 -0.11 0.04 -0.16 21 1 0.16 0.01 0.17 0.08 0.11 0.04 0.11 0.04 0.16 22 1 0.02 0.06 0.05 0.05 0.11 0.05 -0.09 0.01 0.00 23 1 -0.02 0.06 -0.05 0.05 -0.11 0.05 0.09 0.01 0.00 22 23 24 A A A Frequencies -- 988.4321 1000.1307 1034.7482 Red. masses -- 1.8854 1.7096 2.0040 Frc consts -- 1.0853 1.0075 1.2642 IR Inten -- 42.0930 14.3755 3.5206 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 0.15 2 6 0.00 0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 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 0.00 0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 6 6 -0.05 -0.01 0.02 0.01 0.00 0.00 0.01 0.02 0.15 7 1 -0.20 -0.06 -0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 8 1 -0.04 0.02 0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 9 1 -0.16 -0.02 -0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 10 1 0.16 -0.02 0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 11 1 0.04 0.02 -0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 12 1 0.20 -0.06 0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 13 6 0.07 -0.01 -0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 14 8 0.03 -0.08 0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 15 6 0.00 0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 16 6 -0.07 -0.01 0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 17 1 0.00 0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 18 1 0.00 -0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 19 8 -0.03 -0.08 -0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 20 1 -0.17 -0.05 -0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 21 1 0.17 -0.05 0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 22 1 0.35 0.05 -0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 23 1 -0.35 0.05 0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 25 26 27 A A A Frequencies -- 1049.7048 1061.9361 1067.7988 Red. masses -- 2.2884 1.6464 1.3015 Frc consts -- 1.4856 1.0939 0.8743 IR Inten -- 2.2576 2.8835 4.6523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.00 0.00 -0.01 -0.01 -0.01 2 6 -0.06 0.02 0.04 -0.09 0.01 0.00 0.05 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 -0.06 -0.02 0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 6 6 0.00 0.00 -0.05 -0.01 0.00 0.00 0.01 -0.01 0.01 7 1 -0.04 0.09 0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 8 1 0.03 0.02 -0.04 -0.44 0.00 0.04 0.29 0.01 0.06 9 1 0.16 -0.20 0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 10 1 0.16 0.20 0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 11 1 0.03 -0.02 -0.04 0.44 0.00 -0.04 -0.29 0.01 -0.06 12 1 -0.04 -0.09 0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 13 6 -0.03 -0.09 -0.06 0.06 0.02 0.04 0.05 -0.01 0.00 14 8 0.01 0.10 -0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 15 6 0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 16 6 -0.03 0.09 -0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 17 1 0.00 0.00 -0.12 0.00 -0.19 0.00 0.00 -0.42 0.00 18 1 0.35 0.00 0.18 0.00 0.45 0.00 0.00 0.68 0.00 19 8 0.01 -0.10 -0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 20 1 -0.16 -0.30 -0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 21 1 -0.16 0.30 -0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 22 1 -0.28 -0.24 -0.12 0.00 0.24 0.12 0.25 0.03 0.01 23 1 -0.28 0.24 -0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 28 29 30 A A A Frequencies -- 1081.5119 1086.5103 1108.8255 Red. masses -- 2.9731 1.5276 1.5156 Frc consts -- 2.0489 1.0625 1.0979 IR Inten -- 14.0400 14.2991 40.5911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 0.03 2 6 0.03 0.01 0.02 0.02 0.02 -0.02 -0.07 -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 0.01 -0.02 0.04 0.04 0.02 5 6 -0.03 0.01 -0.02 0.02 -0.02 -0.02 -0.07 0.01 -0.03 6 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.03 7 1 0.02 -0.12 -0.09 -0.01 -0.12 -0.09 -0.08 -0.22 -0.12 8 1 0.30 0.01 0.23 -0.01 0.02 0.19 0.30 -0.02 -0.30 9 1 -0.05 0.09 -0.03 -0.20 0.29 -0.11 0.00 0.02 0.00 10 1 0.04 0.08 0.03 -0.20 -0.29 -0.11 0.00 -0.01 0.00 11 1 -0.30 0.01 -0.22 -0.01 -0.02 0.19 0.30 0.02 -0.30 12 1 -0.02 -0.12 0.09 -0.01 0.12 -0.09 -0.08 0.22 -0.12 13 6 0.19 0.01 0.10 -0.09 0.04 -0.01 -0.05 -0.05 0.01 14 8 -0.09 0.06 -0.08 0.02 0.06 -0.01 0.05 0.01 0.01 15 6 0.00 -0.18 0.00 0.07 0.00 0.09 -0.07 0.00 -0.02 16 6 -0.19 0.01 -0.10 -0.09 -0.04 -0.01 -0.05 0.05 0.01 17 1 0.00 0.56 0.00 0.06 0.00 0.05 -0.07 0.00 -0.12 18 1 0.00 -0.18 0.00 0.15 0.00 0.08 0.06 0.00 0.00 19 8 0.09 0.06 0.08 0.02 -0.06 -0.01 0.05 -0.01 0.01 20 1 -0.02 0.01 -0.02 0.24 0.32 0.11 -0.08 -0.14 -0.04 21 1 0.03 0.01 0.02 0.24 -0.32 0.11 -0.08 0.14 -0.04 22 1 0.06 -0.25 -0.05 -0.24 0.16 0.06 0.04 0.38 0.20 23 1 -0.07 -0.25 0.05 -0.24 -0.16 0.06 0.04 -0.38 0.20 31 32 33 A A A Frequencies -- 1115.2441 1115.5861 1144.4290 Red. masses -- 1.3605 1.3121 1.1290 Frc consts -- 0.9970 0.9621 0.8712 IR Inten -- 0.6989 0.9056 0.3471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.02 0.01 2 6 -0.05 0.03 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.03 3 6 0.04 -0.08 0.04 -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 -0.05 -0.03 -0.04 0.01 0.00 0.05 0.01 -0.01 0.03 6 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 7 1 -0.05 -0.35 -0.26 0.02 0.17 0.13 0.01 0.17 0.12 8 1 0.00 0.03 0.38 -0.04 -0.02 -0.38 0.11 -0.02 -0.42 9 1 0.09 -0.09 0.03 0.00 0.32 -0.07 0.12 -0.32 0.08 10 1 0.09 0.11 0.04 -0.01 0.32 0.06 -0.12 -0.32 -0.08 11 1 0.00 -0.03 0.40 0.04 -0.02 0.36 -0.11 -0.02 0.42 12 1 -0.05 0.35 -0.27 -0.02 0.15 -0.12 -0.01 0.17 -0.12 13 6 -0.01 0.04 0.00 0.04 -0.01 -0.01 0.03 0.00 0.01 14 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 -0.04 0.01 -0.04 -0.01 0.01 -0.04 0.00 -0.01 17 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 0.05 0.00 18 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 0.10 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 20 1 -0.07 -0.08 -0.03 -0.12 -0.41 0.01 0.10 0.27 0.04 21 1 -0.07 0.06 -0.03 0.12 -0.41 -0.01 -0.10 0.27 -0.04 22 1 0.16 -0.25 -0.13 0.03 -0.08 -0.03 0.04 -0.19 -0.07 23 1 0.16 0.25 -0.12 -0.04 -0.09 0.04 -0.04 -0.19 0.07 34 35 36 A A A Frequencies -- 1145.2211 1156.0324 1183.9775 Red. masses -- 4.0521 1.7024 1.4846 Frc consts -- 3.1312 1.3404 1.2262 IR Inten -- 155.1026 6.2500 2.2791 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 3 6 0.00 -0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 4 6 0.00 0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 5 6 -0.03 0.04 -0.02 0.12 0.02 0.00 0.05 0.03 0.01 6 6 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 7 1 -0.03 -0.23 -0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 8 1 0.02 -0.05 -0.30 -0.19 -0.04 -0.24 0.30 0.00 0.24 9 1 0.03 -0.11 0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 10 1 0.03 0.10 0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 11 1 0.01 0.05 -0.29 -0.19 0.04 -0.25 0.30 0.00 0.24 12 1 -0.03 0.23 -0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 13 6 0.18 0.08 0.05 -0.08 0.06 0.01 0.02 0.02 0.01 14 8 -0.18 0.03 -0.09 0.02 0.01 0.01 -0.02 0.00 0.00 15 6 0.19 0.00 0.12 0.01 0.00 0.01 0.01 0.00 0.00 16 6 0.18 -0.08 0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 17 1 0.13 0.00 0.13 0.03 0.00 0.05 0.01 0.00 0.00 18 1 -0.13 0.00 0.03 0.06 0.00 0.02 -0.03 0.00 0.00 19 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 20 1 -0.07 -0.02 -0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 21 1 -0.08 0.03 -0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 22 1 -0.15 0.36 0.16 -0.09 0.03 -0.01 -0.08 0.03 0.02 23 1 -0.15 -0.36 0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1194.9181 1214.0844 1216.3474 Red. masses -- 1.8942 1.6055 1.6124 Frc consts -- 1.5935 1.3943 1.4055 IR Inten -- 0.7871 9.8230 0.6415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 2 6 0.16 0.01 0.01 -0.02 -0.03 0.06 0.02 -0.03 0.05 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 -0.16 0.01 -0.01 -0.02 0.03 0.06 -0.02 -0.03 -0.05 6 6 0.03 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.04 7 1 0.04 0.00 -0.01 -0.04 -0.24 -0.18 0.00 0.06 0.03 8 1 -0.50 -0.01 -0.18 -0.16 -0.03 -0.04 -0.31 -0.02 0.09 9 1 0.08 -0.11 0.01 -0.09 0.03 -0.01 -0.06 0.06 -0.02 10 1 -0.08 -0.11 -0.01 -0.09 -0.03 -0.01 0.06 0.06 0.02 11 1 0.50 -0.01 0.18 -0.16 0.03 -0.04 0.31 -0.02 -0.09 12 1 -0.04 0.00 0.01 -0.04 0.24 -0.18 0.00 0.06 -0.03 13 6 0.02 -0.03 -0.02 0.09 -0.05 -0.04 -0.06 0.10 0.08 14 8 -0.01 0.03 -0.03 0.03 -0.05 0.04 0.01 -0.03 0.01 15 6 0.00 -0.04 0.00 -0.06 0.00 -0.05 0.00 0.01 0.00 16 6 -0.02 -0.03 0.02 0.08 0.05 -0.04 0.06 0.10 -0.08 17 1 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.10 0.00 18 1 0.00 -0.14 0.00 -0.05 0.00 -0.03 0.00 0.28 0.00 19 8 0.01 0.03 0.03 0.03 0.05 0.04 -0.01 -0.03 -0.01 20 1 0.08 0.02 0.05 0.05 0.10 0.01 -0.01 -0.03 -0.02 21 1 -0.08 0.02 -0.05 0.05 -0.10 0.01 0.01 -0.03 0.02 22 1 0.32 0.17 0.06 -0.57 -0.08 -0.02 0.11 -0.50 -0.21 23 1 -0.32 0.17 -0.06 -0.57 0.08 -0.02 -0.12 -0.50 0.21 40 41 42 A A A Frequencies -- 1232.1751 1234.2634 1266.0036 Red. masses -- 1.6102 1.8900 1.4281 Frc consts -- 1.4404 1.6964 1.3486 IR Inten -- 3.6686 3.3342 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.05 0.02 2 6 0.07 0.00 -0.07 -0.01 0.05 -0.06 0.00 -0.01 0.12 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 -0.07 0.00 0.07 -0.01 -0.05 -0.06 0.00 -0.01 -0.12 6 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.05 -0.02 7 1 0.02 0.03 0.04 0.02 0.22 0.17 -0.03 -0.34 -0.27 8 1 -0.16 0.01 0.23 0.21 0.03 -0.21 0.00 -0.02 -0.39 9 1 0.12 -0.04 0.00 -0.03 0.06 -0.01 -0.02 0.08 -0.05 10 1 -0.12 -0.04 0.00 -0.03 -0.06 -0.01 0.01 0.08 0.05 11 1 0.16 0.01 -0.23 0.21 -0.03 -0.21 -0.01 -0.03 0.39 12 1 -0.02 0.03 -0.04 0.02 -0.22 0.17 0.03 -0.34 0.27 13 6 0.08 0.01 -0.05 -0.02 0.16 0.01 0.00 -0.01 0.02 14 8 0.04 -0.03 0.05 0.02 -0.03 0.03 0.02 -0.01 0.02 15 6 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 16 6 -0.08 0.01 0.05 -0.02 -0.16 0.01 0.00 -0.01 -0.02 17 1 0.00 0.31 0.00 0.04 0.00 0.13 0.00 0.18 0.00 18 1 0.00 0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 19 8 -0.04 -0.03 -0.05 0.02 0.03 0.03 -0.02 -0.01 -0.02 20 1 0.04 0.05 0.01 -0.15 -0.17 -0.10 -0.08 0.01 -0.13 21 1 -0.04 0.05 -0.01 -0.15 0.18 -0.10 0.07 0.01 0.12 22 1 -0.50 -0.05 -0.03 -0.42 -0.17 -0.10 -0.26 0.04 0.04 23 1 0.50 -0.05 0.03 -0.42 0.17 -0.11 0.26 0.04 -0.04 43 44 45 A A A Frequencies -- 1269.8261 1284.4771 1290.6336 Red. masses -- 1.6488 1.1252 1.1233 Frc consts -- 1.5664 1.0938 1.1025 IR Inten -- 9.3036 19.2833 3.6513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 2 6 -0.10 -0.01 0.07 -0.02 0.01 0.00 0.00 0.00 0.02 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 -0.10 0.01 0.07 0.02 0.01 0.00 0.00 0.00 0.02 6 6 0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 7 1 -0.05 -0.09 -0.08 0.00 0.10 0.07 -0.01 -0.03 -0.03 8 1 0.43 -0.01 -0.14 0.01 0.01 0.02 -0.02 0.00 -0.03 9 1 0.08 -0.17 0.06 0.42 0.16 -0.14 0.05 0.09 -0.05 10 1 0.09 0.17 0.06 -0.42 0.16 0.14 0.05 -0.09 -0.05 11 1 0.43 0.01 -0.14 -0.01 0.01 -0.02 -0.02 0.00 -0.03 12 1 -0.05 0.09 -0.08 0.00 0.10 -0.07 -0.01 0.03 -0.03 13 6 0.02 0.07 -0.02 0.01 0.01 0.01 0.02 -0.01 0.00 14 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 15 6 0.01 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 -0.05 16 6 0.02 -0.07 -0.02 -0.01 0.01 -0.01 0.02 0.01 0.00 17 1 0.02 0.00 0.04 0.00 -0.15 0.00 0.12 0.00 0.65 18 1 0.02 0.00 0.00 0.00 -0.14 0.00 0.70 0.00 0.10 19 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 20 1 0.25 0.30 0.13 -0.18 0.17 -0.42 0.02 -0.07 0.08 21 1 0.25 -0.30 0.13 0.18 0.17 0.42 0.02 0.07 0.08 22 1 0.10 -0.14 -0.10 -0.01 -0.01 0.00 0.06 0.01 0.01 23 1 0.10 0.14 -0.10 0.01 -0.01 0.00 0.06 -0.01 0.01 46 47 48 A A A Frequencies -- 1293.2979 1293.8463 1296.2965 Red. masses -- 1.6053 1.1334 1.6190 Frc consts -- 1.5820 1.1179 1.6029 IR Inten -- 6.3176 22.9131 0.2930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.08 0.00 0.00 -0.01 0.01 0.03 0.07 2 6 0.02 -0.02 -0.04 0.00 0.01 0.03 -0.01 0.00 -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 -0.02 -0.02 0.04 0.00 -0.01 0.03 0.01 0.00 0.07 6 6 0.00 0.04 -0.08 0.00 0.00 -0.01 -0.01 0.03 -0.07 7 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 -0.01 -0.15 -0.08 8 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 0.01 0.04 9 1 -0.08 0.13 -0.04 0.34 0.28 -0.17 0.05 0.28 -0.11 10 1 0.07 0.13 0.04 0.34 -0.28 -0.17 -0.05 0.28 0.11 11 1 0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 0.01 -0.04 12 1 0.01 -0.26 0.17 -0.01 0.03 -0.03 0.01 -0.15 0.08 13 6 0.06 0.04 0.02 -0.01 0.01 -0.01 -0.06 -0.02 -0.02 14 8 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 15 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 -0.09 0.00 16 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 0.06 -0.02 0.02 17 1 0.00 -0.53 0.00 -0.03 0.00 -0.16 0.00 0.37 0.00 18 1 0.00 -0.48 0.00 -0.17 0.00 -0.03 0.00 0.33 0.00 19 8 0.04 -0.02 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 20 1 0.12 0.18 0.07 0.12 -0.26 0.39 0.13 0.34 -0.04 21 1 -0.12 0.17 -0.07 0.12 0.26 0.39 -0.13 0.34 0.04 22 1 -0.08 -0.15 -0.07 0.03 -0.05 -0.03 0.29 0.04 0.01 23 1 0.08 -0.15 0.07 0.03 0.05 -0.03 -0.29 0.04 -0.01 49 50 51 A A A Frequencies -- 1312.0626 1332.5187 1746.0337 Red. masses -- 1.7603 1.7881 8.3662 Frc consts -- 1.7854 1.8706 15.0274 IR Inten -- 19.8565 16.7088 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 0.57 0.05 2 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 -0.04 0.00 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 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 0.04 0.00 6 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 -0.57 0.05 7 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 -0.03 0.15 -0.29 8 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 -0.02 0.01 -0.24 9 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 0.01 -0.01 0.00 10 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 0.01 0.01 0.00 11 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 -0.02 -0.01 -0.24 12 1 0.00 0.11 -0.13 0.02 -0.26 0.15 -0.03 -0.15 -0.29 13 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 14 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 17 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 0.01 0.00 21 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 -0.01 0.00 22 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 -0.01 0.01 0.01 23 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 -0.01 -0.01 0.01 52 53 54 A A A Frequencies -- 2660.6164 2666.5900 2688.6384 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5445 4.5298 4.6514 IR Inten -- 22.5536 0.1308 66.8553 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.08 0.19 0.46 -0.08 -0.19 -0.46 10 1 0.00 0.00 0.00 -0.08 0.19 -0.46 -0.07 0.19 -0.46 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.48 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.40 -0.18 -0.24 0.39 -0.18 -0.23 21 1 0.00 0.00 0.00 -0.40 -0.18 0.24 0.39 0.18 -0.23 22 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.03 0.06 23 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.06 55 56 57 A A A Frequencies -- 2695.7937 2702.4775 2705.4249 Red. masses -- 1.0673 1.0620 1.0489 Frc consts -- 4.5701 4.5698 4.5234 IR Inten -- 17.4180 70.5947 40.3441 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 9 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 10 1 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 -0.01 11 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.01 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 -0.02 16 6 0.00 0.03 0.05 0.00 0.02 0.04 0.00 0.01 0.02 17 1 0.00 0.00 0.00 -0.36 0.00 0.08 0.77 0.00 -0.18 18 1 0.00 0.00 0.00 0.05 0.00 -0.22 -0.10 0.00 0.43 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 0.04 -0.02 -0.02 0.02 -0.01 -0.01 21 1 0.02 0.01 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.01 22 1 0.03 -0.28 0.64 -0.02 0.26 -0.58 -0.01 0.12 -0.27 23 1 -0.03 -0.29 -0.65 -0.02 -0.25 -0.57 -0.01 -0.12 -0.26 58 59 60 A A A Frequencies -- 2717.5397 2718.9958 2748.0578 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6805 IR Inten -- 97.8278 1.2574 27.2847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 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 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 8 1 -0.01 0.70 -0.03 -0.01 0.69 -0.03 0.00 -0.04 0.00 9 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 -0.05 -0.17 -0.46 10 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 -0.17 0.46 11 1 0.01 0.70 0.03 -0.01 -0.69 -0.03 0.00 -0.04 0.00 12 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.39 -0.17 -0.27 21 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.39 -0.17 0.27 22 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 0.01 23 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 2748.7068 2765.9721 2778.5908 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9337 IR Inten -- 55.9934 93.7789 73.7370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 7 1 0.00 -0.02 0.03 0.05 -0.42 0.56 0.05 -0.42 0.56 8 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 9 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 11 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 0.00 0.02 0.03 -0.05 -0.42 -0.56 0.05 0.42 0.56 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 21 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 22 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 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 -- 890.383891543.983141700.19831 X 0.99970 0.00000 0.02439 Y 0.00000 1.00000 -0.00002 Z -0.02439 0.00002 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 0.05094 Rotational constants (GHZ): 2.02692 1.16889 1.06149 Zero-point vibrational energy 485014.7 (Joules/Mol) 115.92130 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.97 266.14 322.47 343.75 456.90 (Kelvin) 507.14 540.89 657.93 759.22 847.73 894.38 992.61 1084.56 1132.39 1201.15 1285.58 1312.60 1330.38 1373.53 1389.39 1390.13 1422.13 1438.96 1488.77 1510.29 1527.89 1536.32 1556.05 1563.24 1595.35 1604.59 1605.08 1646.58 1647.72 1663.27 1703.48 1719.22 1746.79 1750.05 1772.82 1775.83 1821.49 1826.99 1848.07 1856.93 1860.76 1861.55 1865.08 1887.76 1917.19 2512.15 3828.03 3836.62 3868.35 3878.64 3888.26 3892.50 3909.93 3912.02 3953.84 3954.77 3979.61 3997.77 Zero-point correction= 0.184732 (Hartree/Particle) Thermal correction to Energy= 0.193002 Thermal correction to Enthalpy= 0.193946 Thermal correction to Gibbs Free Energy= 0.151862 Sum of electronic and zero-point Energies= 0.070675 Sum of electronic and thermal Energies= 0.078945 Sum of electronic and thermal Enthalpies= 0.079889 Sum of electronic and thermal Free Energies= 0.037805 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.333 29.028 18.369 Vibration 1 0.604 1.948 3.426 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.926 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 0.140741D-69 -69.851579 -160.839204 Total V=0 0.131591D+16 15.119227 34.813306 Vib (Bot) 0.348848D-83 -83.457364 -192.167683 Vib (Bot) 1 0.202226D+01 0.305837 0.704215 Vib (Bot) 2 0.108391D+01 0.034993 0.080575 Vib (Bot) 3 0.881021D+00 -0.055014 -0.126674 Vib (Bot) 4 0.821103D+00 -0.085603 -0.197107 Vib (Bot) 5 0.592821D+00 -0.227076 -0.522863 Vib (Bot) 6 0.522582D+00 -0.281846 -0.648973 Vib (Bot) 7 0.482312D+00 -0.316672 -0.729165 Vib (Bot) 8 0.372790D+00 -0.428536 -0.986741 Vib (Bot) 9 0.303730D+00 -0.517512 -1.191616 Vib (Bot) 10 0.256239D+00 -0.591355 -1.361645 Vib (V=0) 0.326168D+02 1.513441 3.484827 Vib (V=0) 1 0.258315D+01 0.412150 0.949011 Vib (V=0) 2 0.169368D+01 0.228830 0.526901 Vib (V=0) 3 0.151301D+01 0.179843 0.414104 Vib (V=0) 4 0.146136D+01 0.164757 0.379366 Vib (V=0) 5 0.127552D+01 0.105688 0.243357 Vib (V=0) 6 0.122325D+01 0.087516 0.201512 Vib (V=0) 7 0.119471D+01 0.077263 0.177905 Vib (V=0) 8 0.112368D+01 0.050641 0.116606 Vib (V=0) 9 0.108502D+01 0.035439 0.081601 Vib (V=0) 10 0.106183D+01 0.026057 0.059998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547276D+06 5.738206 13.212708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000068 -0.000007682 -0.000002708 2 6 -0.000027185 0.000005782 0.000019960 3 6 -0.000002897 0.000001178 -0.000013331 4 6 0.000024259 0.000004216 -0.000013904 5 6 -0.000004541 0.000023144 0.000024517 6 6 -0.000002851 -0.000008698 0.000012448 7 1 0.000006009 0.000002779 0.000004623 8 1 0.000005220 0.000000733 0.000001231 9 1 0.000001157 0.000000803 0.000005464 10 1 -0.000001328 -0.000008487 0.000003017 11 1 0.000002845 0.000006628 0.000001062 12 1 -0.000001619 0.000002350 0.000002001 13 6 -0.000000050 -0.000021915 -0.000002470 14 8 0.000003657 -0.000034928 0.000007822 15 6 -0.000003565 0.000026751 -0.000026382 16 6 -0.000004563 0.000006773 -0.000003554 17 1 0.000003884 -0.000001156 0.000002886 18 1 0.000000083 -0.000006552 -0.000001895 19 8 -0.000004145 -0.000008272 -0.000014011 20 1 -0.000006553 -0.000003276 -0.000001364 21 1 0.000006369 0.000002355 -0.000001828 22 1 0.000002997 0.000017117 -0.000005732 23 1 0.000002883 0.000000353 0.000002149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034928 RMS 0.000010758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027681 RMS 0.000005771 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 0.00588 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05626 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07037 Eigenvalues --- 0.07175 0.07190 0.07642 0.07918 0.08491 Eigenvalues --- 0.09000 0.09542 0.09740 0.09754 0.10038 Eigenvalues --- 0.14220 0.16119 0.18074 0.22175 0.23158 Eigenvalues --- 0.23590 0.24647 0.25109 0.25214 0.25389 Eigenvalues --- 0.25393 0.25540 0.25609 0.25892 0.26697 Eigenvalues --- 0.27422 0.28018 0.29398 0.30039 0.30076 Eigenvalues --- 0.30580 0.31558 0.33293 0.33944 0.34231 Eigenvalues --- 0.42125 0.46273 0.64208 Angle between quadratic step and forces= 73.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017362 RMS(Int)= 0.00000002 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 2.86179 -0.00001 0.00000 -0.00004 -0.00004 2.86175 R2 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R3 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.93748 0.00001 0.00000 0.00004 0.00004 2.93752 R5 2.09217 0.00000 0.00000 0.00001 0.00001 2.09219 R6 2.93530 -0.00001 0.00000 -0.00001 -0.00001 2.93529 R7 2.92258 0.00000 0.00000 -0.00002 -0.00002 2.92255 R8 2.08386 0.00000 0.00000 0.00002 0.00002 2.08388 R9 2.08714 0.00000 0.00000 -0.00003 -0.00003 2.08711 R10 2.93745 0.00002 0.00000 0.00007 0.00007 2.93752 R11 2.08393 -0.00001 0.00000 -0.00005 -0.00005 2.08388 R12 2.08709 0.00001 0.00000 0.00002 0.00002 2.08711 R13 2.86170 0.00001 0.00000 0.00006 0.00006 2.86175 R14 2.09218 0.00000 0.00000 0.00000 0.00000 2.09219 R15 2.93537 -0.00003 0.00000 -0.00008 -0.00008 2.93529 R16 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R17 2.72892 -0.00002 0.00000 0.00001 0.00001 2.72893 R18 2.94559 -0.00001 0.00000 -0.00005 -0.00005 2.94554 R19 2.09009 0.00002 0.00000 0.00006 0.00006 2.09015 R20 2.72124 -0.00003 0.00000 -0.00012 -0.00012 2.72112 R21 2.07525 0.00000 0.00000 0.00001 0.00001 2.07526 R22 2.07683 0.00000 0.00000 0.00003 0.00003 2.07685 R23 2.72109 0.00000 0.00000 0.00003 0.00003 2.72112 R24 2.72895 -0.00002 0.00000 -0.00003 -0.00003 2.72893 R25 2.09015 0.00000 0.00000 0.00001 0.00001 2.09015 A1 2.00110 0.00000 0.00000 -0.00002 -0.00002 2.00108 A2 2.07710 -0.00001 0.00000 -0.00005 -0.00005 2.07706 A3 2.20499 0.00001 0.00000 0.00006 0.00006 2.20505 A4 1.87219 0.00001 0.00000 0.00011 0.00011 1.87230 A5 1.95856 0.00000 0.00000 0.00004 0.00004 1.95860 A6 1.90138 0.00000 0.00000 -0.00001 -0.00001 1.90137 A7 1.94973 0.00000 0.00000 -0.00004 -0.00004 1.94969 A8 1.85048 0.00000 0.00000 -0.00007 -0.00007 1.85041 A9 1.92727 0.00000 0.00000 -0.00003 -0.00003 1.92724 A10 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A11 1.92614 0.00000 0.00000 -0.00011 -0.00011 1.92603 A12 1.90647 0.00000 0.00000 0.00008 0.00008 1.90655 A13 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A14 1.92450 0.00000 0.00000 0.00005 0.00005 1.92455 A15 1.85325 0.00000 0.00000 -0.00003 -0.00003 1.85323 A16 1.91813 0.00000 0.00000 -0.00002 -0.00002 1.91811 A17 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A18 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A19 1.92599 0.00000 0.00000 0.00004 0.00004 1.92603 A20 1.90663 0.00000 0.00000 -0.00008 -0.00008 1.90655 A21 1.85316 0.00000 0.00000 0.00006 0.00006 1.85323 A22 1.87233 0.00000 0.00000 -0.00003 -0.00003 1.87230 A23 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A24 1.85036 0.00000 0.00000 0.00005 0.00005 1.85041 A25 1.95855 0.00000 0.00000 0.00005 0.00005 1.95860 A26 1.90140 0.00000 0.00000 -0.00003 -0.00003 1.90137 A27 1.92727 0.00000 0.00000 -0.00003 -0.00003 1.92724 A28 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A29 2.20502 0.00000 0.00000 0.00003 0.00003 2.20505 A30 2.07708 0.00000 0.00000 -0.00002 -0.00002 2.07706 A31 1.94932 -0.00001 0.00000 -0.00016 -0.00016 1.94916 A32 1.91419 0.00001 0.00000 0.00003 0.00003 1.91422 A33 1.95552 0.00000 0.00000 0.00004 0.00004 1.95555 A34 1.83185 0.00000 0.00000 -0.00002 -0.00002 1.83183 A35 1.81338 0.00000 0.00000 -0.00002 -0.00002 1.81336 A36 1.99402 0.00000 0.00000 0.00011 0.00011 1.99413 A37 1.90010 0.00000 0.00000 0.00005 0.00005 1.90015 A38 1.87260 0.00000 0.00000 0.00006 0.00006 1.87265 A39 1.91532 0.00000 0.00000 0.00004 0.00004 1.91536 A40 1.85477 0.00000 0.00000 0.00002 0.00002 1.85478 A41 2.02503 0.00000 0.00000 0.00001 0.00001 2.02505 A42 1.87270 0.00000 0.00000 -0.00004 -0.00004 1.87265 A43 1.91545 -0.00001 0.00000 -0.00008 -0.00008 1.91536 A44 1.91424 0.00000 0.00000 -0.00002 -0.00002 1.91422 A45 1.94929 -0.00001 0.00000 -0.00013 -0.00013 1.94916 A46 1.95550 0.00000 0.00000 0.00005 0.00005 1.95555 A47 1.83181 0.00000 0.00000 0.00002 0.00002 1.83183 A48 1.99408 0.00000 0.00000 0.00004 0.00004 1.99413 A49 1.81334 0.00000 0.00000 0.00002 0.00002 1.81336 A50 1.90014 -0.00001 0.00000 0.00001 0.00001 1.90015 D1 -1.00634 0.00000 0.00000 -0.00002 -0.00002 -1.00636 D2 3.12914 0.00000 0.00000 -0.00007 -0.00007 3.12907 D3 0.98944 0.00000 0.00000 -0.00005 -0.00005 0.98939 D4 2.13518 0.00000 0.00000 0.00016 0.00016 2.13535 D5 -0.01252 0.00000 0.00000 0.00012 0.00012 -0.01240 D6 -2.15222 0.00000 0.00000 0.00014 0.00014 -2.15208 D7 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D8 3.14157 0.00000 0.00000 0.00015 0.00015 -3.14146 D9 3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14146 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 0.95581 0.00000 0.00000 -0.00024 -0.00024 0.95556 D12 3.09430 0.00000 0.00000 -0.00032 -0.00032 3.09398 D13 -1.15767 0.00000 0.00000 -0.00036 -0.00036 -1.15803 D14 3.10895 0.00000 0.00000 -0.00015 -0.00015 3.10880 D15 -1.03574 0.00000 0.00000 -0.00022 -0.00022 -1.03596 D16 0.99548 0.00000 0.00000 -0.00027 -0.00027 0.99521 D17 -1.07387 0.00000 0.00000 -0.00025 -0.00025 -1.07412 D18 1.06463 0.00000 0.00000 -0.00033 -0.00033 1.06430 D19 3.09585 0.00000 0.00000 -0.00037 -0.00037 3.09548 D20 -0.93830 0.00000 0.00000 -0.00010 -0.00010 -0.93841 D21 1.08492 -0.00001 0.00000 -0.00016 -0.00016 1.08476 D22 3.11115 -0.00001 0.00000 -0.00018 -0.00018 3.11097 D23 1.07156 0.00000 0.00000 -0.00002 -0.00002 1.07155 D24 3.09479 0.00000 0.00000 -0.00008 -0.00008 3.09471 D25 -1.16217 0.00000 0.00000 -0.00010 -0.00010 -1.16226 D26 -3.09672 0.00000 0.00000 -0.00013 -0.00013 -3.09684 D27 -1.07349 0.00000 0.00000 -0.00019 -0.00019 -1.07368 D28 0.95274 0.00000 0.00000 -0.00021 -0.00021 0.95253 D29 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D30 2.13311 0.00000 0.00000 0.00039 0.00039 2.13351 D31 -2.10321 0.00000 0.00000 0.00047 0.00047 -2.10274 D32 -2.13400 0.00000 0.00000 0.00049 0.00049 -2.13351 D33 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D34 2.04633 0.00000 0.00000 0.00060 0.00060 2.04694 D35 2.10225 0.00000 0.00000 0.00049 0.00049 2.10274 D36 -2.04746 0.00000 0.00000 0.00053 0.00053 -2.04694 D37 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D38 -0.95534 0.00000 0.00000 -0.00023 -0.00023 -0.95556 D39 -3.10854 0.00000 0.00000 -0.00026 -0.00026 -3.10880 D40 1.07437 0.00000 0.00000 -0.00025 -0.00025 1.07412 D41 -3.09376 0.00001 0.00000 -0.00023 -0.00023 -3.09398 D42 1.03623 0.00000 0.00000 -0.00027 -0.00027 1.03596 D43 -1.06405 0.00000 0.00000 -0.00025 -0.00025 -1.06430 D44 1.15831 0.00000 0.00000 -0.00028 -0.00028 1.15803 D45 -0.99490 0.00000 0.00000 -0.00032 -0.00032 -0.99521 D46 -3.09517 0.00000 0.00000 -0.00030 -0.00030 -3.09548 D47 1.00641 0.00000 0.00000 -0.00004 -0.00004 1.00636 D48 -2.13527 0.00000 0.00000 -0.00007 -0.00007 -2.13535 D49 -3.12903 0.00000 0.00000 -0.00004 -0.00004 -3.12907 D50 0.01248 0.00000 0.00000 -0.00007 -0.00007 0.01240 D51 -0.98932 0.00000 0.00000 -0.00007 -0.00007 -0.98939 D52 2.15219 0.00000 0.00000 -0.00011 -0.00011 2.15208 D53 -3.09477 0.00000 0.00000 0.00006 0.00006 -3.09471 D54 -1.07151 0.00000 0.00000 -0.00004 -0.00004 -1.07155 D55 1.16210 0.00000 0.00000 0.00016 0.00016 1.16226 D56 -1.08479 0.00000 0.00000 0.00004 0.00004 -1.08476 D57 0.93847 0.00000 0.00000 -0.00006 -0.00006 0.93841 D58 -3.11111 0.00000 0.00000 0.00013 0.00013 -3.11097 D59 1.07362 0.00000 0.00000 0.00006 0.00006 1.07368 D60 3.09689 0.00000 0.00000 -0.00004 -0.00004 3.09684 D61 -0.95269 0.00000 0.00000 0.00015 0.00015 -0.95253 D62 1.81315 0.00000 0.00000 -0.00004 -0.00004 1.81312 D63 -0.25977 0.00000 0.00000 0.00002 0.00002 -0.25975 D64 -2.35883 0.00000 0.00000 -0.00009 -0.00009 -2.35891 D65 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D66 -2.09649 0.00001 0.00000 0.00026 0.00026 -2.09623 D67 2.21202 0.00000 0.00000 0.00019 0.00019 2.21221 D68 2.09631 -0.00001 0.00000 -0.00008 -0.00008 2.09623 D69 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D70 -1.97475 -0.00001 0.00000 0.00001 0.00001 -1.97474 D71 -2.21215 -0.00001 0.00000 -0.00006 -0.00006 -2.21221 D72 1.97465 0.00000 0.00000 0.00009 0.00009 1.97474 D73 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D74 2.42556 0.00000 0.00000 -0.00013 -0.00013 2.42543 D75 -1.64340 0.00000 0.00000 -0.00005 -0.00005 -1.64345 D76 0.42654 0.00000 0.00000 -0.00012 -0.00012 0.42642 D77 -0.42659 0.00000 0.00000 0.00017 0.00017 -0.42642 D78 -2.42555 0.00000 0.00000 0.00012 0.00012 -2.42543 D79 1.64326 0.00000 0.00000 0.00019 0.00019 1.64345 D80 -1.81304 0.00000 0.00000 -0.00008 -0.00008 -1.81312 D81 0.25991 0.00000 0.00000 -0.00016 -0.00016 0.25975 D82 2.35900 0.00000 0.00000 -0.00009 -0.00009 2.35891 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.155982D-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(1,6) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1027 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1045 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5544 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1028 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1044 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5143 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R15 R(5,13) 1.5533 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4441 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5587 -DE/DX = 0.0 ! ! R19 R(13,22) 1.106 -DE/DX = 0.0 ! ! R20 R(14,15) 1.44 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0982 -DE/DX = 0.0 ! ! R22 R(15,18) 1.099 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4399 -DE/DX = 0.0 ! ! R24 R(16,19) 1.4441 -DE/DX = 0.0 ! ! R25 R(16,23) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0092 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.3363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2687 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.2175 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.941 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.7113 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.0245 -DE/DX = 0.0 ! ! A9 A(8,2,16) 110.4245 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8997 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.3598 -DE/DX = 0.0 ! ! A12 A(2,3,21) 109.2326 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.8289 -DE/DX = 0.0 ! ! A14 A(4,3,21) 110.2655 -DE/DX = 0.0 ! ! A15 A(9,3,21) 106.1836 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.9008 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.8294 -DE/DX = 0.0 ! ! A18 A(3,4,20) 110.2682 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.3512 -DE/DX = 0.0 ! ! A20 A(5,4,20) 109.2419 -DE/DX = 0.0 ! ! A21 A(10,4,20) 106.1785 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.2766 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.7094 -DE/DX = 0.0 ! ! A24 A(4,5,13) 106.0175 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.2167 -DE/DX = 0.0 ! ! A26 A(6,5,13) 108.9423 -DE/DX = 0.0 ! ! A27 A(11,5,13) 110.4247 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.6537 -DE/DX = 0.0 ! ! A29 A(1,6,12) 126.3385 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.0078 -DE/DX = 0.0 ! ! A31 A(5,13,14) 111.6877 -DE/DX = 0.0 ! ! A32 A(5,13,16) 109.675 -DE/DX = 0.0 ! ! A33 A(5,13,22) 112.0428 -DE/DX = 0.0 ! ! A34 A(14,13,16) 104.9574 -DE/DX = 0.0 ! ! A35 A(14,13,22) 103.899 -DE/DX = 0.0 ! ! A36 A(16,13,22) 114.2489 -DE/DX = 0.0 ! ! A37 A(13,14,15) 108.8678 -DE/DX = 0.0 ! ! A38 A(14,15,17) 107.2918 -DE/DX = 0.0 ! ! A39 A(14,15,18) 109.7398 -DE/DX = 0.0 ! ! A40 A(14,15,19) 106.2704 -DE/DX = 0.0 ! ! A41 A(17,15,18) 116.0258 -DE/DX = 0.0 ! ! A42 A(17,15,19) 107.2975 -DE/DX = 0.0 ! ! A43 A(18,15,19) 109.747 -DE/DX = 0.0 ! ! A44 A(2,16,13) 109.6781 -DE/DX = 0.0 ! ! A45 A(2,16,19) 111.686 -DE/DX = 0.0 ! ! A46 A(2,16,23) 112.0421 -DE/DX = 0.0 ! ! A47 A(13,16,19) 104.9549 -DE/DX = 0.0 ! ! A48 A(13,16,23) 114.2526 -DE/DX = 0.0 ! ! A49 A(19,16,23) 103.8967 -DE/DX = 0.0 ! ! A50 A(15,19,16) 108.8701 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.6592 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2865 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 56.6908 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.3369 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.7173 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -123.3131 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0068 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -180.0015 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.9974 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0027 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.7637 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 177.2903 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -66.3293 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.1298 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -59.3435 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 57.0368 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -61.528 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) 60.9986 -DE/DX = 0.0 ! ! D19 D(16,2,3,21) 177.379 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -53.7609 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 62.1614 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) 178.256 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) 61.3959 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 177.3182 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -66.5872 -DE/DX = 0.0 ! ! D26 D(8,2,16,13) -177.4289 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -61.5066 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 54.588 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0205 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 122.2184 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -120.505 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -122.2692 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0303 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 117.2463 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 120.45 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -117.3111 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) -0.0345 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -54.7368 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -178.1062 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 61.5568 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -177.2591 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 59.3715 -DE/DX = 0.0 ! ! D43 D(10,4,5,13) -60.9655 -DE/DX = 0.0 ! ! D44 D(20,4,5,6) 66.3661 -DE/DX = 0.0 ! ! D45 D(20,4,5,11) -57.0033 -DE/DX = 0.0 ! ! D46 D(20,4,5,13) -177.3403 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.6628 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -122.3421 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -179.2803 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.7148 -DE/DX = 0.0 ! ! D51 D(13,5,6,1) -56.6838 -DE/DX = 0.0 ! ! D52 D(13,5,6,12) 123.3113 -DE/DX = 0.0 ! ! D53 D(4,5,13,14) -177.3172 -DE/DX = 0.0 ! ! D54 D(4,5,13,16) -61.3927 -DE/DX = 0.0 ! ! D55 D(4,5,13,22) 66.5837 -DE/DX = 0.0 ! ! D56 D(6,5,13,14) -62.1541 -DE/DX = 0.0 ! ! D57 D(6,5,13,16) 53.7704 -DE/DX = 0.0 ! ! D58 D(6,5,13,22) -178.2532 -DE/DX = 0.0 ! ! D59 D(11,5,13,14) 61.514 -DE/DX = 0.0 ! ! D60 D(11,5,13,16) 177.4385 -DE/DX = 0.0 ! ! D61 D(11,5,13,22) -54.585 -DE/DX = 0.0 ! ! D62 D(5,13,14,15) 103.886 -DE/DX = 0.0 ! ! D63 D(16,13,14,15) -14.8835 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) -135.1508 -DE/DX = 0.0 ! ! D65 D(5,13,16,2) -0.0061 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -120.1199 -DE/DX = 0.0 ! ! D67 D(5,13,16,23) 126.7393 -DE/DX = 0.0 ! ! D68 D(14,13,16,2) 120.1096 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) -0.0042 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -113.145 -DE/DX = 0.0 ! ! D71 D(22,13,16,2) -126.7471 -DE/DX = 0.0 ! ! D72 D(22,13,16,19) 113.1391 -DE/DX = 0.0 ! ! D73 D(22,13,16,23) -0.0017 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 138.9743 -DE/DX = 0.0 ! ! D75 D(13,14,15,18) -94.1597 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 24.4387 -DE/DX = 0.0 ! ! D77 D(14,15,19,16) -24.4421 -DE/DX = 0.0 ! ! D78 D(17,15,19,16) -138.9738 -DE/DX = 0.0 ! ! D79 D(18,15,19,16) 94.1516 -DE/DX = 0.0 ! ! D80 D(2,16,19,15) -103.8793 -DE/DX = 0.0 ! ! D81 D(13,16,19,15) 14.8915 -DE/DX = 0.0 ! ! D82 D(23,16,19,15) 135.1608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C9H12O2|KK3015|22-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.5995497992,1.129772242,1.1008051523|C,0.88 83536574,1.4104973421,1.1277470698|C,1.3502229987,1.5931427163,-0.3452 162506|C,0.4997995421,2.6873696716,-1.0317268563|C,-0.5442910172,3.253 0656734,-0.0286728778|C,-1.3372888503,2.0786021113,0.505210707|H,-0.96 78662654,0.2187092326,1.544416711|H,1.4563612347,0.6092377615,1.638716 2419|H,2.4222492875,1.8488887795,-0.3822333579|H,1.140566889,3.4982595 069,-1.4163946005|H,-1.1929377996,4.0166189781,-0.4998355468|H,-2.4083 257003,2.0713896279,0.3815143544|C,0.2737393313,3.8793424145,1.1338420 286|O,-0.5853468004,4.3918109227,2.1753414899|C,-0.5638037798,3.478288 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:15:18 2018.