Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8992. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -exo-ts-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.96296 2.80864 0. C -2.97962 1.42685 -0.00555 C -3.20988 0.77228 -1.24109 C -4.24442 1.36172 -2.18535 C -4.22807 2.91947 -2.17535 C -3.16802 3.47476 -1.23656 H -2.60954 3.35901 0.86888 H -2.63917 0.86198 0.85948 H -3.10877 -0.3114 -1.27445 H -5.23799 1.00705 -1.87919 H -5.20873 3.29165 -1.85025 H -3.05157 4.55754 -1.25665 H -4.07853 3.31742 -3.18775 H -4.09038 0.97296 -3.2006 C 0.08348 1.93017 -0.98386 C -1.6714 2.65797 -2.2223 C -1.66567 1.22884 -2.24146 H -0.06503 1.91595 0.10332 H -1.89188 3.24526 -3.10891 H -1.8992 0.653 -3.13129 H 1.15517 1.93217 -1.22172 O -0.52836 0.7905 -1.57468 O -0.52789 3.0812 -1.5485 Add virtual bond connecting atoms C16 and C6 Dist= 3.72D+00. Add virtual bond connecting atoms C17 and C3 Dist= 3.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4195 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.417 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5197 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.8957 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5579 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0985 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.098 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.521 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0981 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.098 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.9694 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4221 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4204 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4293 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0861 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3931 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0853 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3893 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6453 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8737 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3618 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8625 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.8155 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2881 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2438 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.1213 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 102.5033 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.4799 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.6563 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.5038 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.1305 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.5014 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9804 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.302 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.0083 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6807 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.1068 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.3554 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9718 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.4166 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9899 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7684 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 117.8435 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 117.848 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5633 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.218 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.9728 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 108.7721 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.2917 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.0593 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.2482 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.3578 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.4266 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.4036 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 115.1157 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 91.7228 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 104.8145 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 122.0428 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 107.8761 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 113.4026 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 103.3248 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 97.4459 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 109.7291 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 122.7275 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.1998 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 113.7175 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.3821 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.421 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.467 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.9364 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -168.416 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0126 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 40.8319 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -173.6787 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -57.7473 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -151.1546 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.6653 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 110.2662 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -39.8055 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 172.972 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 66.0989 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 151.7274 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 4.5049 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -102.3682 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 37.4938 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -83.3279 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 161.5263 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -174.4383 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 64.74 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -50.4058 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -71.1798 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 167.9984 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 52.8526 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -56.6106 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 177.1415 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 58.5988 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 64.6472 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -61.6007 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 179.8566 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -178.0309 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 55.7212 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -62.8215 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.7549 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -119.5172 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 124.1804 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 121.1129 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.8407 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -115.4617 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -122.7024 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 117.0254 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.723 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -38.8609 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 174.7617 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.8526 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 81.9556 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -64.4218 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -177.3309 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -162.8362 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 50.7864 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -62.1227 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 55.0644 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -178.043 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -63.2722 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -63.7199 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 63.1727 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 177.9435 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 177.941 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -55.1664 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 59.6043 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 107.2824 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -131.4121 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -12.7551 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -106.921 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 131.6089 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 12.9963 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0702 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 108.1607 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -116.2285 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -109.3551 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -1.2646 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 134.3462 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 116.6797 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -135.2298 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.381 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 114.8515 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -8.2837 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -146.6171 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -104.3995 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 7.6646 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 147.6661 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962963 2.808642 0.000000 2 6 0 -2.979623 1.426853 -0.005554 3 6 0 -3.209878 0.772283 -1.241085 4 6 0 -4.244418 1.361723 -2.185352 5 6 0 -4.228071 2.919470 -2.175354 6 6 0 -3.168023 3.474760 -1.236562 7 1 0 -2.609540 3.359009 0.868884 8 1 0 -2.639173 0.861984 0.859478 9 1 0 -3.108768 -0.311402 -1.274448 10 1 0 -5.237988 1.007049 -1.879191 11 1 0 -5.208730 3.291655 -1.850250 12 1 0 -3.051571 4.557539 -1.256649 13 1 0 -4.078526 3.317425 -3.187754 14 1 0 -4.090377 0.972958 -3.200598 15 6 0 0.083481 1.930172 -0.983863 16 6 0 -1.671401 2.657974 -2.222299 17 6 0 -1.665666 1.228841 -2.241456 18 1 0 -0.065028 1.915948 0.103322 19 1 0 -1.891878 3.245257 -3.108908 20 1 0 -1.899200 0.653000 -3.131286 21 1 0 1.155168 1.932167 -1.221717 22 8 0 -0.528363 0.790498 -1.574680 23 8 0 -0.527889 3.081202 -1.548495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381901 0.000000 3 C 2.397502 1.417045 0.000000 4 C 2.917441 2.521005 1.519655 0.000000 5 C 2.518918 2.914543 2.553427 1.557865 0.000000 6 C 1.419454 2.396831 2.702805 2.554164 1.520980 7 H 1.087553 2.152866 3.391685 3.998792 3.475661 8 H 2.152445 1.087779 2.178558 3.478152 3.996004 9 H 3.373448 2.155992 1.088903 2.217835 3.535959 10 H 3.457287 2.964281 2.139048 1.098503 2.182888 11 H 2.949609 3.442282 3.273183 2.183307 1.098138 12 H 2.155379 3.372182 3.788597 3.535338 2.216177 13 H 3.415423 3.861120 3.319912 2.203883 1.098037 14 H 3.858060 3.412931 2.157601 1.097994 2.204313 15 C 3.319717 3.254693 3.500441 4.527408 4.581249 16 C 2.574771 2.853255 2.624028 2.881328 2.570437 17 C 3.033624 2.600952 1.895727 2.582783 3.070589 18 H 3.034074 2.957353 3.606312 4.797134 4.850809 19 H 3.317102 3.757737 3.367713 3.152000 2.536821 20 H 3.947574 3.396522 2.303251 2.626239 3.387379 21 H 4.384040 4.339458 4.516562 5.514484 5.555489 22 O 3.532676 2.979225 2.702248 3.808974 4.310589 23 O 2.898571 3.335947 3.552277 4.144247 3.756389 6 7 8 9 10 6 C 0.000000 7 H 2.181331 0.000000 8 H 3.391116 2.497219 0.000000 9 H 3.786815 4.279605 2.480120 0.000000 10 H 3.284406 4.471283 3.778252 2.576355 0.000000 11 H 2.138837 3.762182 4.455171 4.209918 2.284977 12 H 1.089208 2.479870 4.278457 4.869309 4.215917 13 H 2.158916 4.314622 4.947829 4.215395 2.897331 14 H 3.311674 4.944371 4.313065 2.514596 1.750511 15 C 3.608586 3.567438 3.457134 3.911464 5.474651 16 C 1.969440 3.305597 3.695878 3.432439 3.945101 17 C 2.882888 3.886223 3.270794 2.321637 3.597487 18 H 3.722065 3.023748 2.882505 4.015432 5.613909 19 H 2.277476 4.043613 4.688979 4.182809 4.209303 20 H 3.627978 4.881437 4.064164 2.416811 3.583378 21 H 4.590185 4.536466 4.457992 4.818458 6.493117 22 O 3.779867 4.110907 3.222694 2.821846 4.724425 23 O 2.687471 3.202213 3.896253 4.271511 5.157180 11 12 13 14 15 11 H 0.000000 12 H 2.570634 0.000000 13 H 1.751269 2.514296 0.000000 14 H 2.906976 4.208001 2.344532 0.000000 15 C 5.532790 4.099515 4.909574 4.821957 0.000000 16 C 3.612848 2.538838 2.676048 3.106090 2.267825 17 C 4.118440 3.737755 3.328597 2.620049 2.265595 18 H 5.671568 4.212715 5.376196 5.292311 1.097373 19 H 3.547941 2.549085 2.189259 3.163092 3.185484 20 H 4.422278 4.481925 3.442646 2.215499 3.189611 21 H 6.537772 4.958876 5.759844 5.687864 1.097767 22 O 5.313903 4.545143 4.646615 3.919802 1.422067 23 O 4.695277 2.938319 3.917907 4.457069 1.420371 16 17 18 19 20 16 C 0.000000 17 C 1.429273 0.000000 18 H 2.922251 2.920983 0.000000 19 H 1.086088 2.206712 3.927196 0.000000 20 H 2.213158 1.085324 3.927074 2.592364 0.000000 21 H 3.085037 3.080850 1.801352 3.817091 3.822550 22 O 2.283290 1.389314 2.072923 3.199824 2.078731 23 O 1.393109 2.281660 2.073778 2.079007 3.206538 21 22 23 21 H 0.000000 22 O 2.064526 0.000000 23 O 2.063915 2.290854 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 0.655475 -0.905087 1.367666 2 6 0 0.541420 0.459775 1.551489 3 6 0 0.805990 1.301728 0.442825 4 6 0 1.963493 0.941603 -0.473608 5 6 0 2.094191 -0.597397 -0.676930 6 6 0 1.020360 -1.367502 0.076201 7 1 0 0.287929 -1.601831 2.117485 8 1 0 0.081301 0.864477 2.450249 9 1 0 0.605547 2.366855 0.547877 10 1 0 2.891477 1.329632 -0.032034 11 1 0 3.076783 -0.929967 -0.316628 12 1 0 1.009073 -2.442064 -0.101460 13 1 0 2.063958 -0.856880 -1.743438 14 1 0 1.854424 1.458001 -1.436431 15 6 0 -2.372710 -0.149590 0.236366 16 6 0 -0.463909 -0.544327 -0.922810 17 6 0 -0.603596 0.867325 -0.748032 18 1 0 -2.313060 -0.279356 1.324406 19 1 0 -0.119002 -0.977962 -1.856934 20 1 0 -0.355769 1.582277 -1.526076 21 1 0 -3.417081 -0.206086 -0.097086 22 8 0 -1.826699 1.109776 -0.135311 23 8 0 -1.612034 -1.153059 -0.420805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9887349 1.1281026 1.0315070 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.238667917124 -1.710366784726 2.584513339513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.023135157061 0.868849651552 2.931888505252 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.523101170301 2.459909082716 0.836818194626 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.710463935910 1.779371297884 -0.894990310471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.957447007603 -1.128917510797 -1.279211691961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.928201434513 -2.584203920627 0.143999785512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.544106224690 -3.027021610974 4.001466507434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.153635846593 1.633624317114 4.630299981544 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.144317900189 4.472707821405 1.035337720497 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.464099890831 2.512640563498 -0.060535287430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.814276685103 -1.757382092984 -0.598340456944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.906871828431 -4.614832320494 -0.191730953879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.900315903521 -1.619268068024 -3.294620836096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.504354047123 2.755222730281 -2.714462047815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.483772590174 -0.282683817816 0.446667149061 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -0.876660781559 -1.028629674052 -1.743858811574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -1.140630483939 1.639005820230 -1.413575306666 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.371049201930 -0.527906140332 2.502764767810 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.224880498680 -1.848080832522 -3.509096404551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.672306247265 2.990070266720 -2.883866447635 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.457346774030 -0.389446152815 -0.183465187792 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.451961682686 2.097173367591 -0.255700209180 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.046302343016 -2.178965035973 -0.795206850183 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.8044441446 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) = -0.232883037753E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9994 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 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= 69 RMS=1.24D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.88D-03 Max=2.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.45D-05 Max=3.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.43D-06 Max=6.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.88D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=3.65D-08 Max=3.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.83D-09 Max=7.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.18959 -1.09848 -1.07258 -0.97232 -0.95757 Alpha occ. eigenvalues -- -0.94913 -0.87008 -0.80442 -0.78637 -0.77128 Alpha occ. eigenvalues -- -0.66541 -0.63858 -0.62699 -0.61207 -0.59015 Alpha occ. eigenvalues -- -0.56979 -0.54578 -0.52625 -0.50316 -0.50046 Alpha occ. eigenvalues -- -0.49464 -0.49312 -0.47281 -0.46162 -0.44544 Alpha occ. eigenvalues -- -0.42839 -0.42417 -0.38466 -0.32984 -0.30981 Alpha virt. eigenvalues -- 0.02067 0.04017 0.06268 0.08727 0.09809 Alpha virt. eigenvalues -- 0.12019 0.13961 0.14425 0.15640 0.16701 Alpha virt. eigenvalues -- 0.17022 0.18320 0.18332 0.18836 0.18998 Alpha virt. eigenvalues -- 0.19446 0.20069 0.20477 0.21130 0.21674 Alpha virt. eigenvalues -- 0.21760 0.22833 0.23106 0.23505 0.23586 Alpha virt. eigenvalues -- 0.23750 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18959 -1.09848 -1.07258 -0.97232 -0.95757 1 1 C 1S 0.07465 0.30232 0.01857 0.37168 -0.25080 2 1PX -0.01049 0.02558 -0.00395 -0.00232 0.05158 3 1PY 0.02218 0.07652 -0.01426 0.06591 -0.10409 4 1PZ -0.03055 -0.09481 -0.01353 -0.00160 -0.04481 5 2 C 1S 0.08031 0.30522 -0.02547 0.30634 -0.34365 6 1PX -0.00900 0.03618 0.00300 0.00521 0.02824 7 1PY -0.00994 -0.04057 -0.01901 -0.11499 0.04461 8 1PZ -0.03855 -0.11338 0.01212 0.00529 0.01876 9 3 C 1S 0.09007 0.34215 -0.05982 -0.00325 -0.12291 10 1PX -0.02710 0.03780 0.02000 0.00282 0.12541 11 1PY -0.03201 -0.09963 -0.00259 -0.06228 0.03846 12 1PZ -0.00969 -0.01151 0.00659 0.13658 -0.12098 13 4 C 1S 0.05168 0.34627 -0.02496 -0.11829 0.32700 14 1PX -0.02250 -0.06466 0.01041 0.01654 0.07286 15 1PY -0.00995 -0.06116 -0.00762 -0.01900 -0.08927 16 1PZ 0.00782 0.04042 -0.00472 0.04450 -0.05914 17 5 C 1S 0.04810 0.33946 0.00656 -0.03477 0.44240 18 1PX -0.02119 -0.07036 -0.00633 -0.00688 0.02924 19 1PY 0.00633 0.04151 -0.01148 -0.04298 0.04046 20 1PZ 0.00923 0.05294 0.00050 0.05599 -0.02032 21 6 C 1S 0.07522 0.32742 0.04265 0.14925 0.08558 22 1PX -0.02388 0.02409 -0.02120 -0.00246 0.13477 23 1PY 0.03003 0.10484 -0.00234 0.01441 0.00482 24 1PZ 0.00198 0.02168 -0.00490 0.13979 -0.12673 25 7 H 1S 0.02215 0.08485 0.00961 0.15108 -0.10505 26 8 H 1S 0.02502 0.08562 -0.01156 0.12228 -0.14659 27 9 H 1S 0.03202 0.11167 -0.03277 -0.02632 -0.05621 28 10 H 1S 0.01602 0.13204 -0.00966 -0.04101 0.15277 29 11 H 1S 0.01501 0.12999 0.00223 -0.00313 0.20569 30 12 H 1S 0.02362 0.10439 0.02260 0.05044 0.04665 31 13 H 1S 0.02015 0.13234 0.00536 -0.04322 0.20706 32 14 H 1S 0.02242 0.13657 -0.01317 -0.08602 0.14940 33 15 C 1S 0.33193 -0.14807 0.01319 0.35073 0.25094 34 1PX 0.16507 -0.02647 0.02743 -0.04006 -0.03650 35 1PY 0.03096 -0.01442 -0.26190 0.01085 0.01726 36 1PZ -0.10964 0.03833 -0.03581 0.03427 -0.00171 37 16 C 1S 0.29715 0.13969 0.15555 -0.31945 -0.14165 38 1PX -0.14997 0.11556 -0.12926 0.02986 0.03763 39 1PY 0.05082 0.03304 -0.12783 -0.08652 -0.04836 40 1PZ 0.08662 0.00905 0.05025 0.06342 -0.02014 41 17 C 1S 0.30342 0.12702 -0.16867 -0.36197 -0.19996 42 1PX -0.13745 0.13034 0.13832 -0.01326 -0.00348 43 1PY -0.09589 -0.02223 -0.08464 0.04274 0.01717 44 1PZ 0.07197 -0.00100 -0.07768 0.07401 -0.01447 45 18 H 1S 0.10384 -0.04255 0.00431 0.17210 0.10073 46 19 H 1S 0.07698 0.07907 0.05604 -0.15042 -0.02794 47 20 H 1S 0.07831 0.07147 -0.06303 -0.18066 -0.07408 48 21 H 1S 0.09304 -0.05687 0.00494 0.16560 0.12600 49 22 O 1S 0.46640 -0.18032 -0.60804 0.06480 0.06995 50 1PX 0.09606 0.03808 -0.07905 -0.19453 -0.14906 51 1PY -0.20385 0.06637 0.07509 -0.09819 -0.07894 52 1PZ -0.03901 -0.00615 0.02545 0.13151 0.06945 53 23 O 1S 0.45645 -0.14464 0.62827 0.01138 0.02035 54 1PX 0.05252 0.05594 0.05420 -0.17811 -0.12488 55 1PY 0.21925 -0.04953 0.10097 0.01661 0.02272 56 1PZ 0.01574 -0.02231 0.00120 0.13675 0.06705 6 7 8 9 10 O O O O O Eigenvalues -- -0.94913 -0.87008 -0.80442 -0.78637 -0.77128 1 1 C 1S -0.22018 -0.03876 -0.10352 0.29631 -0.18211 2 1PX -0.02602 -0.01663 -0.02974 -0.00865 0.07275 3 1PY 0.12222 -0.01977 0.08659 -0.18978 -0.18491 4 1PZ 0.10432 -0.02205 0.02828 -0.03518 -0.24347 5 2 C 1S 0.17294 -0.07015 0.11531 -0.28162 -0.19506 6 1PX 0.01644 -0.02516 0.01166 0.03692 0.04079 7 1PY 0.16364 -0.00290 0.06334 -0.20676 0.24341 8 1PZ -0.06458 -0.01004 0.00179 -0.00240 -0.18277 9 3 C 1S 0.42615 -0.03599 0.06699 -0.09790 0.36674 10 1PX 0.05004 -0.06105 0.08180 0.16718 -0.02324 11 1PY 0.02725 -0.01171 -0.02690 0.04112 0.12986 12 1PZ 0.00023 -0.04757 0.08386 -0.23787 -0.00204 13 4 C 1S 0.30729 -0.12542 0.08770 0.34709 -0.13458 14 1PX -0.06195 -0.05286 0.01221 0.02033 -0.17081 15 1PY 0.11747 0.00482 0.03028 0.18557 0.11733 16 1PZ 0.06137 -0.02163 0.03107 -0.02765 0.12982 17 5 C 1S -0.17646 -0.08380 -0.07714 -0.34004 -0.15950 18 1PX 0.06169 -0.05240 -0.01414 -0.04303 -0.15292 19 1PY 0.16069 -0.03262 0.06203 0.17425 -0.16031 20 1PZ -0.02492 -0.01747 -0.03121 0.06719 0.09211 21 6 C 1S -0.41698 0.01908 -0.11736 0.07308 0.37038 22 1PX -0.00242 -0.04247 -0.08129 -0.16419 -0.01959 23 1PY 0.01843 0.00776 0.02671 -0.04241 -0.12534 24 1PZ -0.01442 -0.03162 -0.08400 0.23644 -0.02728 25 7 H 1S -0.09960 -0.01571 -0.06297 0.19287 -0.12487 26 8 H 1S 0.08048 -0.03079 0.06466 -0.18274 -0.13269 27 9 H 1S 0.20605 -0.02195 0.00803 -0.05275 0.24629 28 10 H 1S 0.14641 -0.08535 0.05844 0.19678 -0.09203 29 11 H 1S -0.08072 -0.06170 -0.05811 -0.19232 -0.10742 30 12 H 1S -0.20183 0.00663 -0.05919 0.03642 0.24721 31 13 H 1S -0.09184 -0.01996 -0.01967 -0.21571 -0.10194 32 14 H 1S 0.14543 -0.03799 0.02517 0.22194 -0.08835 33 15 C 1S 0.15192 0.41254 -0.00923 0.00249 0.02696 34 1PX -0.01498 -0.10430 -0.02310 -0.00613 -0.01870 35 1PY -0.08126 -0.00973 0.29524 0.03282 0.01821 36 1PZ 0.00274 0.08135 0.03444 0.00015 0.03153 37 16 C 1S -0.20192 0.26284 0.34036 0.01489 -0.03798 38 1PX -0.04319 0.12447 -0.03307 -0.01238 0.07086 39 1PY 0.07116 0.22337 -0.19971 -0.01036 -0.11986 40 1PZ 0.00940 -0.06661 -0.07173 0.02662 0.05308 41 17 C 1S 0.02357 0.24246 -0.33547 -0.00808 -0.07357 42 1PX 0.08164 0.16144 0.06168 0.01258 0.07510 43 1PY 0.08050 -0.18856 -0.22272 -0.00241 0.08800 44 1PZ 0.03214 -0.11862 0.01576 -0.04785 0.09171 45 18 H 1S 0.07179 0.22342 -0.00505 -0.00184 0.02354 46 19 H 1S -0.12373 0.12608 0.22739 -0.01766 -0.00061 47 20 H 1S 0.04422 0.11064 -0.23317 0.02638 -0.02523 48 21 H 1S 0.07500 0.22460 -0.00630 0.00342 0.01777 49 22 O 1S -0.10355 -0.35507 0.10418 0.02365 0.06468 50 1PX -0.00759 -0.08911 -0.32581 -0.04748 -0.04131 51 1PY -0.00886 -0.18656 -0.13096 -0.01205 0.03561 52 1PZ 0.02441 0.05194 0.19853 0.00018 0.07611 53 23 O 1S 0.08250 -0.36981 -0.10382 -0.01933 0.05503 54 1PX -0.15273 -0.10190 0.34429 0.04176 0.01832 55 1PY 0.03270 0.14462 -0.00890 -0.00219 -0.06321 56 1PZ 0.08446 0.08361 -0.22160 -0.00764 0.02498 11 12 13 14 15 O O O O O Eigenvalues -- -0.66541 -0.63858 -0.62699 -0.61207 -0.59015 1 1 C 1S -0.05672 0.01633 -0.02822 -0.21124 0.00299 2 1PX 0.04959 -0.14537 0.00394 0.01673 -0.08834 3 1PY 0.04080 -0.12822 0.21530 0.12759 0.01617 4 1PZ -0.16058 0.13659 -0.14212 -0.10866 0.08618 5 2 C 1S -0.07320 -0.01693 -0.03358 0.20915 0.02010 6 1PX 0.05119 -0.16112 0.03646 -0.04831 -0.08828 7 1PY -0.00011 0.04388 -0.16917 0.12007 -0.04544 8 1PZ -0.17424 0.15208 -0.18880 0.14832 0.08232 9 3 C 1S 0.00410 -0.01408 -0.06278 -0.20117 0.00781 10 1PX 0.02650 -0.13316 -0.02575 0.07120 -0.05587 11 1PY -0.14748 0.17064 -0.24704 -0.14107 0.02459 12 1PZ 0.01951 -0.04382 -0.11967 0.13494 -0.12766 13 4 C 1S 0.02031 0.01097 -0.00734 0.16861 0.00097 14 1PX 0.01941 0.05744 -0.16587 0.17770 -0.23172 15 1PY -0.08795 0.07572 -0.15835 0.09433 0.05023 16 1PZ 0.10589 -0.15781 -0.03509 -0.04641 -0.25279 17 5 C 1S 0.01520 0.03129 -0.00561 -0.16860 -0.01346 18 1PX 0.01203 0.08149 -0.19473 -0.17759 -0.23558 19 1PY 0.06012 -0.02814 0.13332 0.04145 -0.01887 20 1PZ 0.12887 -0.17096 0.00289 0.05259 -0.25494 21 6 C 1S 0.00536 -0.02915 -0.06237 0.21459 0.02812 22 1PX 0.01458 -0.09127 -0.07107 -0.05194 -0.04270 23 1PY 0.12212 -0.14592 0.28332 -0.13862 -0.02713 24 1PZ 0.07378 -0.06172 -0.04623 -0.15773 -0.14096 25 7 H 1S -0.12404 0.15489 -0.16706 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-0.03696 0.31100 0.18494 0.03892 -0.21893 46 19 H 1S -0.25222 -0.03438 0.06970 0.11529 -0.00408 47 20 H 1S -0.25349 -0.02327 0.05071 -0.10741 -0.04421 48 21 H 1S -0.23300 -0.15216 -0.00349 0.00125 -0.20045 49 22 O 1S -0.15847 -0.04477 0.15400 0.01233 0.06882 50 1PX 0.17166 0.23676 0.02413 0.20851 -0.19703 51 1PY -0.24019 0.04161 0.23840 0.08526 -0.14103 52 1PZ 0.08456 0.24292 0.16157 -0.13683 0.12877 53 23 O 1S -0.15931 -0.03678 0.14324 -0.05515 0.05943 54 1PX 0.10764 0.28349 0.02911 -0.13704 -0.26200 55 1PY 0.23812 -0.06074 -0.25271 0.02553 0.06968 56 1PZ 0.16097 0.19042 0.14186 0.13559 0.17210 16 17 18 19 20 O O O O O Eigenvalues -- -0.56979 -0.54578 -0.52625 -0.50316 -0.50046 1 1 C 1S -0.12691 -0.00635 -0.00090 -0.06052 -0.00934 2 1PX 0.05900 0.04856 -0.04199 -0.10557 0.02892 3 1PY 0.11887 -0.04192 -0.27103 -0.22774 -0.15130 4 1PZ -0.11152 0.09516 -0.24173 0.29407 -0.07161 5 2 C 1S 0.12836 -0.00870 0.00627 -0.02264 -0.05194 6 1PX -0.06242 0.04738 -0.09616 -0.06136 -0.15580 7 1PY 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0.145426 9 H 0.131681 10 H 0.140870 11 H 0.139350 12 H 0.133227 13 H 0.130304 14 H 0.129798 15 C 0.212038 16 C 0.043333 17 C 0.029792 18 H 0.118331 19 H 0.150231 20 H 0.156976 21 H 0.126298 22 O -0.429813 23 O -0.431672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014787 2 C -0.042053 3 C 0.044443 4 C -0.000857 5 C -0.000134 6 C 0.037875 15 C 0.456667 16 C 0.193564 17 C 0.186768 22 O -0.429813 23 O -0.431672 APT charges: 1 1 C -0.157578 2 C -0.187479 3 C -0.087239 4 C -0.271526 5 C -0.269788 6 C -0.095352 7 H 0.142791 8 H 0.145426 9 H 0.131681 10 H 0.140870 11 H 0.139350 12 H 0.133227 13 H 0.130304 14 H 0.129798 15 C 0.212038 16 C 0.043333 17 C 0.029792 18 H 0.118331 19 H 0.150231 20 H 0.156976 21 H 0.126298 22 O -0.429813 23 O -0.431672 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014787 2 C -0.042053 3 C 0.044443 4 C -0.000857 5 C -0.000134 6 C 0.037875 15 C 0.456667 16 C 0.193564 17 C 0.186768 22 O -0.429813 23 O -0.431672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1700 Y= 0.1338 Z= -0.6948 Tot= 1.3674 N-N= 3.858044441446D+02 E-N=-6.949682566759D+02 KE=-3.769719697692D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189593 -1.045931 2 O -1.098482 -1.122876 3 O -1.072584 -0.882531 4 O -0.972324 -0.967171 5 O -0.957575 -0.982524 6 O -0.949131 -0.978661 7 O -0.870084 -0.811263 8 O -0.804424 -0.726812 9 O -0.786369 -0.822402 10 O -0.771283 -0.795066 11 O -0.665413 -0.633545 12 O -0.638582 -0.600741 13 O -0.626988 -0.604753 14 O -0.612071 -0.632775 15 O -0.590150 -0.557629 16 O -0.569788 -0.564975 17 O -0.545779 -0.517296 18 O -0.526249 -0.491878 19 O -0.503164 -0.502774 20 O -0.500462 -0.507823 21 O -0.494639 -0.453153 22 O -0.493125 -0.425756 23 O -0.472811 -0.399609 24 O -0.461623 -0.459704 25 O -0.445439 -0.426262 26 O -0.428387 -0.447011 27 O -0.424173 -0.447880 28 O -0.384661 -0.360372 29 O -0.329841 -0.356120 30 O -0.309811 -0.323305 31 V 0.020668 -0.295624 32 V 0.040173 -0.281122 33 V 0.062682 -0.191668 34 V 0.087270 -0.148934 35 V 0.098089 -0.246540 36 V 0.120187 -0.129128 37 V 0.139611 -0.217965 38 V 0.144246 -0.227139 39 V 0.156398 -0.214960 40 V 0.167006 -0.124140 41 V 0.170223 -0.170855 42 V 0.183202 -0.205121 43 V 0.183317 -0.232325 44 V 0.188358 -0.244397 45 V 0.189976 -0.266113 46 V 0.194464 -0.257068 47 V 0.200690 -0.262628 48 V 0.204773 -0.255760 49 V 0.211301 -0.263456 50 V 0.216739 -0.270693 51 V 0.217597 -0.251896 52 V 0.228329 -0.265801 53 V 0.231058 -0.262631 54 V 0.235046 -0.246544 55 V 0.235863 -0.246268 56 V 0.237504 -0.223305 Total kinetic energy from orbitals=-3.769719697692D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.015 -4.775 69.604 5.523 0.037 56.338 Calling FoFJK, ICntrl= 100147 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 0.004914319 -0.030576260 0.022436745 2 6 0.005187794 0.031551748 0.027998718 3 6 0.040917323 -0.003828408 -0.047921775 4 6 -0.004217685 0.007644845 0.005543224 5 6 -0.003588996 -0.006321737 0.006013573 6 6 0.030915698 -0.022347703 -0.040500648 7 1 -0.004030430 0.000815353 0.000144991 8 1 -0.004540053 -0.000721857 0.000068044 9 1 -0.005437198 -0.004341921 0.002501397 10 1 -0.005054293 -0.000809918 0.001155075 11 1 -0.005396094 0.000904437 0.001018834 12 1 0.003700910 -0.000616485 -0.003301579 13 1 -0.000423788 0.000045432 -0.003801379 14 1 -0.000793365 0.000271013 -0.004025124 15 6 0.024544275 -0.000269356 0.022369284 16 6 -0.042446988 0.068249040 0.002925019 17 6 -0.066684823 -0.036782195 0.018030103 18 1 -0.004977607 0.000109696 0.002919383 19 1 0.009677812 0.002478139 -0.003842785 20 1 0.008630621 -0.003333180 -0.002461066 21 1 0.001334761 -0.000040765 -0.005514233 22 8 0.008865497 -0.024571903 -0.000256320 23 8 0.008902310 0.022491986 -0.001499478 ------------------------------------------------------------------- Cartesian Forces: Max 0.068249040 RMS 0.019408269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041451312 RMS 0.007844543 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03334 0.00158 0.00312 0.00472 0.00614 Eigenvalues --- 0.01065 0.01301 0.01731 0.01812 0.02306 Eigenvalues --- 0.02434 0.02554 0.02835 0.03037 0.03153 Eigenvalues --- 0.03458 0.03674 0.04064 0.04372 0.04628 Eigenvalues --- 0.05182 0.05535 0.05901 0.06443 0.06523 Eigenvalues --- 0.06848 0.06963 0.07399 0.07499 0.08532 Eigenvalues --- 0.08865 0.09002 0.09360 0.10220 0.10301 Eigenvalues --- 0.10847 0.11056 0.13195 0.15372 0.21135 Eigenvalues --- 0.24533 0.24719 0.24790 0.25305 0.25744 Eigenvalues --- 0.25747 0.26333 0.26372 0.26661 0.26945 Eigenvalues --- 0.27130 0.27623 0.31162 0.31850 0.33794 Eigenvalues --- 0.34267 0.36313 0.36894 0.39634 0.44231 Eigenvalues --- 0.46647 0.52588 0.58227 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D79 D75 1 0.58871 0.43115 0.17557 -0.16776 -0.16398 D82 D5 D8 A38 D44 1 0.14623 -0.14596 -0.14570 -0.14079 0.13830 RFO step: Lambda0=4.619521123D-02 Lambda=-2.51270228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.02803060 RMS(Int)= 0.00203555 Iteration 2 RMS(Cart)= 0.00256340 RMS(Int)= 0.00091366 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00091365 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 -0.02264 0.00000 -0.00329 -0.00323 2.60818 R2 2.68238 0.02519 0.00000 -0.01373 -0.01350 2.66888 R3 2.05518 -0.00078 0.00000 0.00139 0.00139 2.05656 R4 2.67783 0.02632 0.00000 0.00080 0.00063 2.67845 R5 2.05560 -0.00099 0.00000 -0.00171 -0.00171 2.05390 R6 2.87173 0.00610 0.00000 -0.00528 -0.00515 2.86658 R7 2.05773 0.00374 0.00000 0.00242 0.00242 2.06015 R8 3.58240 -0.03380 0.00000 0.07708 0.07762 3.66003 R9 2.94394 -0.00496 0.00000 -0.01440 -0.01462 2.92932 R10 2.07587 0.00515 0.00000 0.01106 0.01106 2.08693 R11 2.07491 0.00351 0.00000 0.00712 0.00712 2.08203 R12 2.87424 0.00466 0.00000 -0.01773 -0.01803 2.85620 R13 2.07518 0.00543 0.00000 0.01327 0.01327 2.08845 R14 2.07499 0.00346 0.00000 0.00718 0.00718 2.08217 R15 2.05831 -0.00016 0.00000 -0.00459 -0.00459 2.05371 R16 3.72170 -0.03742 0.00000 0.21760 0.21719 3.93889 R17 2.07374 0.00356 0.00000 0.00094 0.00094 2.07467 R18 2.07448 0.00250 0.00000 -0.00034 -0.00034 2.07414 R19 2.68732 0.02537 0.00000 0.02522 0.02445 2.71177 R20 2.68411 0.02562 0.00000 0.03178 0.03118 2.71530 R21 2.70093 0.04145 0.00000 0.00159 0.00261 2.70355 R22 2.05241 0.00251 0.00000 -0.01852 -0.01852 2.03389 R23 2.63260 0.01995 0.00000 0.00161 0.00211 2.63471 R24 2.05097 0.00193 0.00000 -0.00780 -0.00780 2.04317 R25 2.62542 0.02196 0.00000 0.02167 0.02169 2.64711 A1 2.05330 0.00168 0.00000 0.01176 0.01121 2.06451 A2 2.10964 0.00016 0.00000 -0.00743 -0.00722 2.10242 A3 2.10071 -0.00153 0.00000 -0.00318 -0.00291 2.09780 A4 2.05709 -0.00209 0.00000 0.00034 -0.00062 2.05647 A5 2.10863 0.00178 0.00000 -0.00078 -0.00033 2.10829 A6 2.09942 0.00050 0.00000 -0.00116 -0.00071 2.09871 A7 2.06374 -0.00232 0.00000 0.02154 0.02065 2.08439 A8 2.06160 -0.00073 0.00000 0.00728 0.00681 2.06842 A9 1.78902 -0.00025 0.00000 -0.02518 -0.02490 1.76412 A10 2.01550 0.00016 0.00000 0.00238 0.00179 2.01730 A11 1.70442 0.00264 0.00000 -0.01002 -0.00957 1.69486 A12 1.71922 0.00294 0.00000 -0.02111 -0.02121 1.69801 A13 1.95705 0.00021 0.00000 0.00736 0.00703 1.96407 A14 1.89371 -0.00029 0.00000 -0.00364 -0.00360 1.89011 A15 1.91952 0.00204 0.00000 0.00725 0.00743 1.92695 A16 1.90768 0.00057 0.00000 -0.00009 0.00002 1.90770 A17 1.93746 -0.00247 0.00000 -0.00805 -0.00801 1.92946 A18 1.84448 -0.00006 0.00000 -0.00348 -0.00354 1.84094 A19 1.95663 0.00027 0.00000 0.00862 0.00782 1.96445 A20 1.90861 -0.00081 0.00000 -0.00354 -0.00331 1.90530 A21 1.93682 -0.00098 0.00000 -0.00523 -0.00505 1.93177 A22 1.89223 0.00111 0.00000 -0.00583 -0.00551 1.88671 A23 1.91969 0.00048 0.00000 0.00902 0.00922 1.92890 A24 1.84601 -0.00004 0.00000 -0.00396 -0.00409 1.84192 A25 2.05676 -0.00354 0.00000 0.03496 0.03327 2.09003 A26 2.05684 -0.00002 0.00000 0.01968 0.01646 2.07330 A27 1.70280 0.00416 0.00000 -0.03821 -0.03808 1.66472 A28 2.01093 0.00105 0.00000 0.01201 0.00955 2.02049 A29 1.64014 0.00724 0.00000 -0.02039 -0.01978 1.62035 A30 1.89843 -0.00723 0.00000 -0.05274 -0.05213 1.84630 A31 1.92495 0.00480 0.00000 0.03758 0.03759 1.96254 A32 1.92090 -0.00172 0.00000 -0.00688 -0.00666 1.91424 A33 1.92419 -0.00135 0.00000 -0.01130 -0.01112 1.91307 A34 1.90865 -0.00186 0.00000 -0.00792 -0.00801 1.90065 A35 1.90986 -0.00230 0.00000 -0.01020 -0.01022 1.89963 A36 1.87455 0.00232 0.00000 -0.00254 -0.00314 1.87140 A37 2.00915 -0.01166 0.00000 -0.05091 -0.05050 1.95864 A38 1.60087 0.00828 0.00000 -0.06460 -0.06133 1.53953 A39 1.82936 0.00564 0.00000 -0.02368 -0.02421 1.80515 A40 2.13005 0.00106 0.00000 0.07868 0.07473 2.20478 A41 1.88279 -0.00008 0.00000 0.01439 0.01238 1.89517 A42 1.97925 -0.00230 0.00000 0.01605 0.01107 1.99032 A43 1.80336 0.00643 0.00000 0.02414 0.02409 1.82744 A44 1.70075 -0.00016 0.00000 -0.05430 -0.05489 1.64586 A45 1.91513 0.00008 0.00000 -0.03619 -0.03650 1.87863 A46 2.14200 0.00001 0.00000 0.04822 0.04821 2.19021 A47 1.88844 -0.00377 0.00000 -0.00109 -0.00054 1.88791 A48 1.98474 -0.00092 0.00000 0.00354 0.00093 1.98568 A49 1.87417 0.00141 0.00000 -0.00210 -0.00191 1.87226 A50 1.87485 0.00013 0.00000 -0.00301 -0.00166 1.87319 D1 -0.00815 -0.00032 0.00000 0.02075 0.02066 0.01251 D2 2.93104 0.00078 0.00000 0.01173 0.01157 2.94261 D3 -2.93941 -0.00181 0.00000 0.01495 0.01514 -2.92427 D4 -0.00022 -0.00071 0.00000 0.00593 0.00605 0.00583 D5 0.71265 0.00444 0.00000 -0.08075 -0.08126 0.63139 D6 -3.03127 0.00053 0.00000 0.03671 0.03761 -2.99365 D7 -1.00788 -0.00544 0.00000 -0.04359 -0.04290 -1.05078 D8 -2.63815 0.00613 0.00000 -0.07554 -0.07631 -2.71446 D9 -0.09888 0.00222 0.00000 0.04193 0.04256 -0.05632 D10 1.92451 -0.00375 0.00000 -0.03837 -0.03796 1.88655 D11 -0.69474 -0.00370 0.00000 0.04672 0.04676 -0.64797 D12 3.01893 0.00151 0.00000 -0.01090 -0.01099 3.00794 D13 1.15364 -0.00158 0.00000 0.02733 0.02724 1.18088 D14 2.64814 -0.00494 0.00000 0.05565 0.05575 2.70390 D15 0.07863 0.00026 0.00000 -0.00197 -0.00200 0.07662 D16 -1.78666 -0.00283 0.00000 0.03626 0.03623 -1.75044 D17 0.65439 0.00360 0.00000 -0.04506 -0.04508 0.60931 D18 -1.45435 0.00295 0.00000 -0.04715 -0.04713 -1.50147 D19 2.81917 0.00207 0.00000 -0.04488 -0.04489 2.77428 D20 -3.04452 -0.00172 0.00000 0.01243 0.01242 -3.03210 D21 1.12993 -0.00238 0.00000 0.01034 0.01037 1.14030 D22 -0.87975 -0.00326 0.00000 0.01261 0.01261 -0.86713 D23 -1.24232 0.00304 0.00000 -0.01617 -0.01615 -1.25847 D24 2.93213 0.00238 0.00000 -0.01826 -0.01819 2.91393 D25 0.92245 0.00150 0.00000 -0.01600 -0.01595 0.90650 D26 -0.98804 -0.00006 0.00000 -0.01434 -0.01405 -1.00209 D27 3.09170 -0.00217 0.00000 -0.05343 -0.05226 3.03945 D28 1.02274 -0.00109 0.00000 -0.01892 -0.01870 1.00405 D29 1.12831 -0.00171 0.00000 -0.00216 -0.00226 1.12604 D30 -1.07513 -0.00381 0.00000 -0.04125 -0.04047 -1.11560 D31 3.13909 -0.00273 0.00000 -0.00673 -0.00691 3.13218 D32 -3.10723 -0.00024 0.00000 -0.00690 -0.00714 -3.11437 D33 0.97252 -0.00235 0.00000 -0.04599 -0.04534 0.92718 D34 -1.09644 -0.00127 0.00000 -0.01147 -0.01178 -1.10823 D35 0.01318 0.00098 0.00000 -0.01335 -0.01322 -0.00005 D36 -2.08597 -0.00003 0.00000 -0.00919 -0.00907 -2.09504 D37 2.16736 0.00108 0.00000 0.00080 0.00076 2.16812 D38 2.11382 0.00115 0.00000 -0.01325 -0.01319 2.10063 D39 0.01467 0.00014 0.00000 -0.00908 -0.00904 0.00563 D40 -2.01519 0.00124 0.00000 0.00090 0.00079 -2.01439 D41 -2.14156 -0.00001 0.00000 -0.02220 -0.02207 -2.16363 D42 2.04248 -0.00102 0.00000 -0.01803 -0.01791 2.02456 D43 0.01262 0.00009 0.00000 -0.00805 -0.00808 0.00454 D44 -0.67825 -0.00424 0.00000 0.07301 0.07360 -0.60465 D45 3.05017 -0.00013 0.00000 -0.04375 -0.04383 3.00634 D46 1.07953 0.00390 0.00000 0.02405 0.02355 1.10308 D47 1.43040 -0.00434 0.00000 0.07011 0.07066 1.50105 D48 -1.12437 -0.00023 0.00000 -0.04665 -0.04677 -1.17115 D49 -3.09501 0.00380 0.00000 0.02115 0.02060 -3.07441 D50 -2.84203 -0.00352 0.00000 0.06700 0.06763 -2.77440 D51 0.88639 0.00059 0.00000 -0.04976 -0.04980 0.83659 D52 -1.08425 0.00462 0.00000 0.01804 0.01758 -1.06667 D53 0.96105 0.00040 0.00000 0.01942 0.01880 0.97986 D54 -3.10744 0.00214 0.00000 0.05240 0.05314 -3.05430 D55 -1.10431 0.00315 0.00000 0.04580 0.04492 -1.05939 D56 -1.11212 0.00200 0.00000 -0.00657 -0.00668 -1.11881 D57 1.10257 0.00375 0.00000 0.02642 0.02765 1.13022 D58 3.10570 0.00475 0.00000 0.01981 0.01943 3.12513 D59 3.10566 -0.00031 0.00000 0.00283 0.00282 3.10848 D60 -0.96284 0.00144 0.00000 0.03581 0.03716 -0.92567 D61 1.04029 0.00244 0.00000 0.02921 0.02894 1.06923 D62 1.87243 -0.00222 0.00000 -0.00408 -0.00415 1.86828 D63 -2.29357 0.00145 0.00000 0.03304 0.03304 -2.26053 D64 -0.22262 -0.00100 0.00000 0.01506 0.01483 -0.20779 D65 -1.86612 0.00109 0.00000 -0.01110 -0.01096 -1.87708 D66 2.29701 -0.00253 0.00000 -0.04396 -0.04387 2.25314 D67 0.22683 -0.00037 0.00000 -0.02744 -0.02709 0.19974 D68 0.00122 -0.00042 0.00000 0.00065 0.00059 0.00182 D69 1.88776 0.00423 0.00000 -0.02821 -0.02891 1.85885 D70 -2.02857 -0.00201 0.00000 0.03054 0.03075 -1.99782 D71 -1.90861 -0.00295 0.00000 0.07560 0.07820 -1.83041 D72 -0.02207 0.00170 0.00000 0.04673 0.04870 0.02663 D73 2.34478 -0.00454 0.00000 0.10549 0.10835 2.45314 D74 2.03644 -0.00034 0.00000 -0.04952 -0.05010 1.98634 D75 -2.36021 0.00430 0.00000 -0.07838 -0.07960 -2.43981 D76 0.00665 -0.00193 0.00000 -0.01963 -0.01995 -0.01330 D77 2.00454 -0.00891 0.00000 -0.03715 -0.03727 1.96727 D78 -0.14458 0.00169 0.00000 0.02832 0.02839 -0.11619 D79 -2.55895 0.00245 0.00000 -0.11672 -0.11482 -2.67377 D80 -1.82212 -0.00416 0.00000 -0.00622 -0.00610 -1.82822 D81 0.13377 0.00147 0.00000 0.00346 0.00367 0.13744 D82 2.57726 -0.00353 0.00000 0.07852 0.07892 2.65618 Item Value Threshold Converged? Maximum Force 0.041451 0.000450 NO RMS Force 0.007845 0.000300 NO Maximum Displacement 0.127440 0.001800 NO RMS Displacement 0.028276 0.001200 NO Predicted change in Energy= 1.084294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945648 2.808566 -0.005324 2 6 0 -2.955457 1.428418 -0.009983 3 6 0 -3.229697 0.772847 -1.236349 4 6 0 -4.251795 1.367032 -2.186789 5 6 0 -4.246007 2.917080 -2.172071 6 6 0 -3.223485 3.483929 -1.214169 7 1 0 -2.547224 3.354561 0.847620 8 1 0 -2.571735 0.866345 0.837442 9 1 0 -3.116382 -0.310382 -1.284072 10 1 0 -5.251911 1.002883 -1.892227 11 1 0 -5.243270 3.280729 -1.864501 12 1 0 -3.082408 4.560678 -1.256544 13 1 0 -4.086811 3.315297 -3.187019 14 1 0 -4.090746 0.989379 -3.209197 15 6 0 0.086384 1.923151 -0.955763 16 6 0 -1.625712 2.660746 -2.269679 17 6 0 -1.652794 1.230360 -2.263607 18 1 0 -0.101568 1.925760 0.125895 19 1 0 -1.885983 3.299833 -3.095648 20 1 0 -1.918811 0.604012 -3.103792 21 1 0 1.157526 1.911323 -1.194951 22 8 0 -0.535600 0.775350 -1.551523 23 8 0 -0.509289 3.087108 -1.551567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380190 0.000000 3 C 2.395884 1.417376 0.000000 4 C 2.922812 2.534313 1.516930 0.000000 5 C 2.529328 2.925108 2.550725 1.550129 0.000000 6 C 1.412308 2.397296 2.711180 2.546501 1.511438 7 H 1.088286 2.147595 3.387322 4.007926 3.492247 8 H 2.149951 1.086876 2.177675 3.495606 4.008226 9 H 3.375231 2.161626 1.090185 2.217607 3.532862 10 H 3.484214 2.999604 2.138327 1.104356 2.180438 11 H 2.993083 3.479135 3.276969 2.179250 1.105158 12 H 2.157348 3.373585 3.790747 3.525932 2.212140 13 H 3.417925 3.864432 3.317199 2.196228 1.101835 14 H 3.858172 3.422952 2.163427 1.101760 2.194486 15 C 3.298561 3.223671 3.521125 4.543620 4.608352 16 C 2.625144 2.897081 2.684158 2.928631 2.634612 17 C 3.043361 2.610552 1.936802 2.603726 3.094860 18 H 2.980831 2.900085 3.601404 4.783834 4.841460 19 H 3.303685 3.763947 3.412949 3.187289 2.563046 20 H 3.938903 3.365403 2.287853 2.620288 3.410899 21 H 4.365351 4.307432 4.532722 5.526368 5.582515 22 O 3.511841 2.942541 2.712471 3.816249 4.328881 23 O 2.899016 3.333386 3.585496 4.167555 3.791700 6 7 8 9 10 6 C 0.000000 7 H 2.173715 0.000000 8 H 3.389046 2.488358 0.000000 9 H 3.796466 4.277834 2.486393 0.000000 10 H 3.275647 4.511373 3.827934 2.579729 0.000000 11 H 2.131608 3.824881 4.501872 4.213862 2.278032 12 H 1.086778 2.483675 4.277109 4.871256 4.215299 13 H 2.160071 4.318586 4.948647 4.208146 2.895031 14 H 3.309842 4.943107 4.324097 2.518903 1.755817 15 C 3.668519 3.498144 3.376095 3.918439 5.497385 16 C 2.084373 3.323870 3.710665 3.467149 4.005034 17 C 2.940572 3.871946 3.254761 2.339972 3.625371 18 H 3.737650 2.922942 2.780356 4.009668 5.608079 19 H 2.315765 3.998699 4.675609 4.222481 4.248961 20 H 3.683310 4.855315 4.003556 2.362557 3.568829 21 H 4.654752 4.469922 4.373784 4.817697 6.510940 22 O 3.830788 4.056457 3.140268 2.812611 4.734072 23 O 2.763723 3.159241 3.859123 4.290853 5.191580 11 12 13 14 15 11 H 0.000000 12 H 2.584029 0.000000 13 H 1.757171 2.507296 0.000000 14 H 2.895998 4.193301 2.326027 0.000000 15 C 5.574409 4.133794 4.932760 4.837179 0.000000 16 C 3.692598 2.599644 2.706836 3.122908 2.280722 17 C 4.153893 3.761514 3.335280 2.625990 2.283671 18 H 5.677563 4.211809 5.365480 5.283293 1.097869 19 H 3.575957 2.530507 2.202778 3.195633 3.219409 20 H 4.444400 4.519014 3.472494 2.208374 3.221020 21 H 6.579800 4.999991 5.782953 5.696624 1.097587 22 O 5.342007 4.571865 4.662325 3.928454 1.435006 23 O 4.748262 2.979830 3.940233 4.469344 1.436873 16 17 18 19 20 16 C 0.000000 17 C 1.430655 0.000000 18 H 2.932915 2.932508 0.000000 19 H 1.076289 2.242630 3.930719 0.000000 20 H 2.238707 1.081198 3.934498 2.696034 0.000000 21 H 3.076213 3.082796 1.824873 3.847539 3.849233 22 O 2.293209 1.400793 2.079798 3.252825 2.086186 23 O 1.394227 2.293930 2.080587 2.079597 3.249911 21 22 23 21 H 0.000000 22 O 2.069844 0.000000 23 O 2.070729 2.311908 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 0.632709 -0.896033 1.370225 2 6 0 0.508066 0.467367 1.544955 3 6 0 0.820963 1.306550 0.446400 4 6 0 1.973798 0.938269 -0.468158 5 6 0 2.118158 -0.593831 -0.654527 6 6 0 1.077636 -1.372314 0.117304 7 1 0 0.217950 -1.586255 2.102300 8 1 0 0.000156 0.872594 2.416229 9 1 0 0.606919 2.372381 0.528207 10 1 0 2.904667 1.342346 -0.032491 11 1 0 3.116153 -0.909974 -0.300362 12 1 0 1.046523 -2.441041 -0.077483 13 1 0 2.086089 -0.860601 -1.723098 14 1 0 1.864769 1.437990 -1.444000 15 6 0 -2.378733 -0.150033 0.249865 16 6 0 -0.496622 -0.550927 -0.974322 17 6 0 -0.609963 0.862043 -0.780818 18 1 0 -2.284724 -0.285528 1.335278 19 1 0 -0.105434 -1.045635 -1.846466 20 1 0 -0.335427 1.618507 -1.502885 21 1 0 -3.421482 -0.196783 -0.089526 22 8 0 -1.823091 1.117699 -0.128760 23 8 0 -1.623438 -1.165767 -0.430147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9726286 1.1148293 1.0205969 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 384.5811440861 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002590 0.002850 -0.000683 Ang= 0.45 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) = -0.128657328477E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9997 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 0.002667381 -0.013907833 0.012514063 2 6 0.001694238 0.014453625 0.015301002 3 6 0.034149761 0.000132952 -0.032819732 4 6 -0.005044714 0.003305481 0.005163588 5 6 -0.004851304 -0.003212940 0.005052820 6 6 0.025984728 -0.016487007 -0.026555878 7 1 -0.003278431 0.001067475 0.000209505 8 1 -0.003737240 -0.001069833 0.000187512 9 1 -0.005113297 -0.002849583 0.002701475 10 1 -0.002687312 -0.000278384 0.000594921 11 1 -0.002961268 0.000384811 0.000180464 12 1 0.002186908 -0.000125115 -0.002087080 13 1 -0.000189954 0.000210870 -0.002005219 14 1 -0.000635123 -0.000131831 -0.002119184 15 6 0.013820068 -0.000299421 0.012725175 16 6 -0.028843549 0.038133076 0.005057541 17 6 -0.047874534 -0.017699456 0.016827563 18 1 -0.003313603 0.000226706 0.001241621 19 1 0.007571320 0.001626736 -0.003724581 20 1 0.008770206 -0.001782207 -0.003113034 21 1 0.000560255 -0.000119464 -0.003612908 22 8 0.005254902 -0.012808522 -0.000573897 23 8 0.005870561 0.011229865 -0.001145740 ------------------------------------------------------------------- Cartesian Forces: Max 0.047874534 RMS 0.012638242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026033240 RMS 0.004706710 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04552 0.00164 0.00330 0.00473 0.00617 Eigenvalues --- 0.01066 0.01297 0.01732 0.01813 0.02307 Eigenvalues --- 0.02437 0.02556 0.02861 0.03036 0.03153 Eigenvalues --- 0.03457 0.03704 0.04057 0.04360 0.04625 Eigenvalues --- 0.05183 0.05517 0.05910 0.06443 0.06521 Eigenvalues --- 0.06868 0.06964 0.07429 0.07557 0.08532 Eigenvalues --- 0.08894 0.09004 0.09360 0.10218 0.10300 Eigenvalues --- 0.10838 0.11049 0.13163 0.15361 0.21111 Eigenvalues --- 0.24531 0.24718 0.24785 0.25305 0.25744 Eigenvalues --- 0.25747 0.26332 0.26372 0.26661 0.26945 Eigenvalues --- 0.27127 0.27623 0.31157 0.31846 0.33787 Eigenvalues --- 0.34255 0.36301 0.36875 0.39616 0.44215 Eigenvalues --- 0.46647 0.52572 0.58200 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D79 D75 1 -0.59595 -0.44202 -0.18297 0.16673 0.16374 D82 D5 D8 D71 A38 1 -0.14294 0.14203 0.13941 -0.13937 0.13506 RFO step: Lambda0=2.631417811D-02 Lambda=-1.05316618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.02182641 RMS(Int)= 0.00363746 Iteration 2 RMS(Cart)= 0.00538799 RMS(Int)= 0.00095818 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00095815 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60818 -0.01051 0.00000 0.01227 0.01224 2.62042 R2 2.66888 0.01289 0.00000 -0.02761 -0.02738 2.64150 R3 2.05656 -0.00050 0.00000 0.00091 0.00091 2.05747 R4 2.67845 0.01330 0.00000 -0.00944 -0.00967 2.66878 R5 2.05390 -0.00062 0.00000 -0.00211 -0.00211 2.05179 R6 2.86658 0.00348 0.00000 -0.00137 -0.00122 2.86536 R7 2.06015 0.00218 0.00000 0.00340 0.00340 2.06355 R8 3.66003 -0.02398 0.00000 0.04248 0.04331 3.70333 R9 2.92932 -0.00283 0.00000 -0.00897 -0.00911 2.92021 R10 2.08693 0.00268 0.00000 0.00650 0.00650 2.09343 R11 2.08203 0.00192 0.00000 0.00462 0.00462 2.08664 R12 2.85620 0.00318 0.00000 -0.01458 -0.01483 2.84137 R13 2.08845 0.00285 0.00000 0.00883 0.00883 2.09728 R14 2.08217 0.00190 0.00000 0.00483 0.00483 2.08700 R15 2.05371 0.00024 0.00000 -0.00284 -0.00284 2.05088 R16 3.93889 -0.02603 0.00000 0.24268 0.24200 4.18089 R17 2.07467 0.00179 0.00000 -0.00018 -0.00018 2.07449 R18 2.07414 0.00134 0.00000 -0.00041 -0.00041 2.07373 R19 2.71177 0.01305 0.00000 0.01373 0.01309 2.72486 R20 2.71530 0.01323 0.00000 0.02326 0.02279 2.73809 R21 2.70355 0.02157 0.00000 -0.01745 -0.01652 2.68703 R22 2.03389 0.00199 0.00000 -0.01585 -0.01585 2.01804 R23 2.63471 0.01105 0.00000 -0.00373 -0.00322 2.63149 R24 2.04317 0.00129 0.00000 -0.00296 -0.00296 2.04020 R25 2.64711 0.01193 0.00000 0.02067 0.02058 2.66770 A1 2.06451 0.00044 0.00000 0.00838 0.00825 2.07275 A2 2.10242 0.00088 0.00000 -0.00675 -0.00683 2.09559 A3 2.09780 -0.00117 0.00000 0.00091 0.00096 2.09877 A4 2.05647 -0.00152 0.00000 -0.00028 -0.00086 2.05562 A5 2.10829 0.00168 0.00000 -0.00059 -0.00029 2.10801 A6 2.09871 -0.00008 0.00000 0.00021 0.00046 2.09917 A7 2.08439 -0.00141 0.00000 0.00586 0.00549 2.08989 A8 2.06842 -0.00069 0.00000 0.00361 0.00383 2.07225 A9 1.76412 -0.00031 0.00000 -0.00716 -0.00685 1.75728 A10 2.01730 -0.00028 0.00000 -0.00494 -0.00496 2.01233 A11 1.69486 0.00205 0.00000 0.00244 0.00253 1.69738 A12 1.69801 0.00315 0.00000 -0.00452 -0.00467 1.69333 A13 1.96407 -0.00002 0.00000 0.00439 0.00431 1.96838 A14 1.89011 -0.00002 0.00000 -0.00207 -0.00213 1.88798 A15 1.92695 0.00107 0.00000 0.00415 0.00426 1.93121 A16 1.90770 0.00084 0.00000 0.00048 0.00057 1.90827 A17 1.92946 -0.00172 0.00000 -0.00468 -0.00473 1.92473 A18 1.84094 -0.00012 0.00000 -0.00273 -0.00274 1.83820 A19 1.96445 -0.00016 0.00000 0.00673 0.00621 1.97066 A20 1.90530 0.00006 0.00000 -0.00181 -0.00164 1.90366 A21 1.93177 -0.00081 0.00000 -0.00325 -0.00315 1.92862 A22 1.88671 0.00085 0.00000 -0.00541 -0.00516 1.88155 A23 1.92890 0.00026 0.00000 0.00703 0.00711 1.93602 A24 1.84192 -0.00017 0.00000 -0.00421 -0.00429 1.83763 A25 2.09003 -0.00210 0.00000 0.02547 0.02415 2.11417 A26 2.07330 -0.00020 0.00000 0.01853 0.01575 2.08905 A27 1.66472 0.00275 0.00000 -0.03396 -0.03399 1.63073 A28 2.02049 0.00063 0.00000 0.00552 0.00330 2.02379 A29 1.62035 0.00498 0.00000 -0.02117 -0.02100 1.59935 A30 1.84630 -0.00432 0.00000 -0.04913 -0.04838 1.79792 A31 1.96254 0.00322 0.00000 0.03409 0.03409 1.99663 A32 1.91424 -0.00077 0.00000 -0.00334 -0.00300 1.91124 A33 1.91307 -0.00065 0.00000 -0.01163 -0.01137 1.90170 A34 1.90065 -0.00128 0.00000 -0.00688 -0.00714 1.89351 A35 1.89963 -0.00153 0.00000 -0.00871 -0.00882 1.89081 A36 1.87140 0.00090 0.00000 -0.00533 -0.00593 1.86548 A37 1.95864 -0.00658 0.00000 -0.05120 -0.05048 1.90817 A38 1.53953 0.00589 0.00000 -0.06494 -0.06117 1.47837 A39 1.80515 0.00320 0.00000 -0.02537 -0.02577 1.77938 A40 2.20478 0.00016 0.00000 0.07614 0.07157 2.27634 A41 1.89517 -0.00020 0.00000 0.01381 0.01147 1.90665 A42 1.99032 -0.00136 0.00000 0.00264 -0.00257 1.98775 A43 1.82744 0.00489 0.00000 0.03105 0.03088 1.85832 A44 1.64586 0.00063 0.00000 -0.02764 -0.02891 1.61695 A45 1.87863 -0.00008 0.00000 -0.03341 -0.03381 1.84482 A46 2.19021 -0.00050 0.00000 0.03639 0.03649 2.22671 A47 1.88791 -0.00228 0.00000 -0.00071 0.00018 1.88809 A48 1.98568 -0.00102 0.00000 -0.01671 -0.01774 1.96794 A49 1.87226 0.00116 0.00000 -0.00196 -0.00207 1.87019 A50 1.87319 0.00029 0.00000 -0.00089 0.00045 1.87365 D1 0.01251 -0.00011 0.00000 0.02925 0.02922 0.04173 D2 2.94261 0.00026 0.00000 0.02579 0.02569 2.96830 D3 -2.92427 -0.00081 0.00000 0.01523 0.01557 -2.90870 D4 0.00583 -0.00045 0.00000 0.01177 0.01204 0.01788 D5 0.63139 0.00410 0.00000 -0.07105 -0.07139 0.56001 D6 -2.99365 0.00049 0.00000 0.04302 0.04404 -2.94961 D7 -1.05078 -0.00296 0.00000 -0.03059 -0.02972 -1.08051 D8 -2.71446 0.00506 0.00000 -0.05800 -0.05865 -2.77311 D9 -0.05632 0.00144 0.00000 0.05607 0.05678 0.00046 D10 1.88655 -0.00201 0.00000 -0.01754 -0.01699 1.86956 D11 -0.64797 -0.00387 0.00000 0.01754 0.01742 -0.63055 D12 3.00794 0.00122 0.00000 0.00945 0.00956 3.01749 D13 1.18088 -0.00210 0.00000 0.01797 0.01801 1.19889 D14 2.70390 -0.00446 0.00000 0.02108 0.02103 2.72492 D15 0.07662 0.00063 0.00000 0.01299 0.01316 0.08978 D16 -1.75044 -0.00269 0.00000 0.02151 0.02161 -1.72882 D17 0.60931 0.00373 0.00000 -0.01613 -0.01589 0.59341 D18 -1.50147 0.00270 0.00000 -0.01810 -0.01789 -1.51936 D19 2.77428 0.00228 0.00000 -0.01591 -0.01569 2.75858 D20 -3.03210 -0.00133 0.00000 -0.00595 -0.00591 -3.03801 D21 1.14030 -0.00236 0.00000 -0.00793 -0.00790 1.13240 D22 -0.86713 -0.00278 0.00000 -0.00573 -0.00571 -0.87284 D23 -1.25847 0.00323 0.00000 -0.01093 -0.01102 -1.26949 D24 2.91393 0.00220 0.00000 -0.01291 -0.01301 2.90093 D25 0.90650 0.00178 0.00000 -0.01071 -0.01082 0.89568 D26 -1.00209 -0.00012 0.00000 -0.00626 -0.00604 -1.00813 D27 3.03945 -0.00132 0.00000 -0.04402 -0.04320 2.99624 D28 1.00405 -0.00044 0.00000 -0.00701 -0.00674 0.99730 D29 1.12604 -0.00106 0.00000 -0.00126 -0.00133 1.12472 D30 -1.11560 -0.00226 0.00000 -0.03901 -0.03849 -1.15409 D31 3.13218 -0.00138 0.00000 -0.00200 -0.00203 3.13016 D32 -3.11437 -0.00027 0.00000 -0.00677 -0.00687 -3.12123 D33 0.92718 -0.00147 0.00000 -0.04452 -0.04403 0.88314 D34 -1.10823 -0.00059 0.00000 -0.00751 -0.00757 -1.11580 D35 -0.00005 0.00049 0.00000 -0.02537 -0.02519 -0.02524 D36 -2.09504 -0.00052 0.00000 -0.02165 -0.02154 -2.11658 D37 2.16812 0.00010 0.00000 -0.01364 -0.01363 2.15449 D38 2.10063 0.00103 0.00000 -0.02480 -0.02468 2.07594 D39 0.00563 0.00002 0.00000 -0.02108 -0.02104 -0.01540 D40 -2.01439 0.00064 0.00000 -0.01307 -0.01312 -2.02752 D41 -2.16363 0.00040 0.00000 -0.03048 -0.03034 -2.19397 D42 2.02456 -0.00061 0.00000 -0.02676 -0.02670 1.99787 D43 0.00454 0.00001 0.00000 -0.01875 -0.01878 -0.01425 D44 -0.60465 -0.00408 0.00000 0.06625 0.06671 -0.53794 D45 3.00634 -0.00038 0.00000 -0.04776 -0.04769 2.95865 D46 1.10308 0.00174 0.00000 0.01782 0.01714 1.12022 D47 1.50105 -0.00352 0.00000 0.06455 0.06502 1.56608 D48 -1.17115 0.00018 0.00000 -0.04946 -0.04938 -1.22052 D49 -3.07441 0.00230 0.00000 0.01611 0.01546 -3.05895 D50 -2.77440 -0.00310 0.00000 0.06022 0.06076 -2.71364 D51 0.83659 0.00060 0.00000 -0.05379 -0.05364 0.78295 D52 -1.06667 0.00272 0.00000 0.01178 0.01119 -1.05548 D53 0.97986 0.00032 0.00000 0.01496 0.01457 0.99443 D54 -3.05430 0.00154 0.00000 0.05287 0.05399 -3.00031 D55 -1.05939 0.00183 0.00000 0.03763 0.03715 -1.02224 D56 -1.11881 0.00146 0.00000 -0.00405 -0.00428 -1.12309 D57 1.13022 0.00267 0.00000 0.03386 0.03514 1.16536 D58 3.12513 0.00296 0.00000 0.01862 0.01830 -3.13975 D59 3.10848 -0.00005 0.00000 0.00750 0.00735 3.11583 D60 -0.92567 0.00117 0.00000 0.04541 0.04677 -0.87891 D61 1.06923 0.00145 0.00000 0.03017 0.02993 1.09916 D62 1.86828 -0.00176 0.00000 -0.00489 -0.00500 1.86328 D63 -2.26053 0.00091 0.00000 0.03083 0.03082 -2.22971 D64 -0.20779 -0.00108 0.00000 0.01396 0.01356 -0.19423 D65 -1.87708 0.00086 0.00000 -0.01760 -0.01735 -1.89443 D66 2.25314 -0.00172 0.00000 -0.04676 -0.04655 2.20659 D67 0.19974 0.00010 0.00000 -0.03110 -0.03042 0.16932 D68 0.00182 -0.00024 0.00000 -0.00129 -0.00129 0.00053 D69 1.85885 0.00436 0.00000 0.00529 0.00491 1.86376 D70 -1.99782 -0.00150 0.00000 0.02218 0.02244 -1.97538 D71 -1.83041 -0.00278 0.00000 0.08618 0.08900 -1.74141 D72 0.02663 0.00182 0.00000 0.09276 0.09519 0.12182 D73 2.45314 -0.00404 0.00000 0.10966 0.11272 2.56586 D74 1.98634 -0.00008 0.00000 -0.05180 -0.05223 1.93411 D75 -2.43981 0.00452 0.00000 -0.04522 -0.04603 -2.48584 D76 -0.01330 -0.00134 0.00000 -0.02832 -0.02850 -0.04180 D77 1.96727 -0.00515 0.00000 -0.02987 -0.02987 1.93740 D78 -0.11619 0.00086 0.00000 0.03593 0.03581 -0.08038 D79 -2.67377 0.00261 0.00000 -0.11419 -0.11065 -2.78442 D80 -1.82822 -0.00321 0.00000 -0.00989 -0.00958 -1.83780 D81 0.13744 0.00131 0.00000 0.00940 0.00964 0.14709 D82 2.65618 -0.00347 0.00000 0.04729 0.04772 2.70390 Item Value Threshold Converged? Maximum Force 0.026033 0.000450 NO RMS Force 0.004707 0.000300 NO Maximum Displacement 0.106063 0.001800 NO RMS Displacement 0.023522 0.001200 NO Predicted change in Energy= 7.708573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943425 2.817033 -0.012417 2 6 0 -2.941349 1.430384 -0.019321 3 6 0 -3.231705 0.777825 -1.237653 4 6 0 -4.258147 1.371266 -2.182833 5 6 0 -4.266240 2.916433 -2.163764 6 6 0 -3.279611 3.494940 -1.187714 7 1 0 -2.519004 3.358987 0.831126 8 1 0 -2.534480 0.871188 0.817719 9 1 0 -3.119855 -0.307072 -1.291687 10 1 0 -5.257600 0.995557 -1.887630 11 1 0 -5.277482 3.270232 -1.874036 12 1 0 -3.115306 4.565492 -1.256615 13 1 0 -4.097530 3.316681 -3.179157 14 1 0 -4.099760 1.002053 -3.211356 15 6 0 0.093917 1.910363 -0.936288 16 6 0 -1.572984 2.655228 -2.317830 17 6 0 -1.638739 1.235251 -2.283464 18 1 0 -0.125407 1.932360 0.139130 19 1 0 -1.866362 3.343802 -3.079541 20 1 0 -1.913967 0.569196 -3.087343 21 1 0 1.163467 1.883469 -1.180338 22 8 0 -0.540470 0.761503 -1.533648 23 8 0 -0.486385 3.082834 -1.559160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386668 0.000000 3 C 2.396388 1.412258 0.000000 4 C 2.920521 2.533424 1.516285 0.000000 5 C 2.527452 2.926143 2.549821 1.545306 0.000000 6 C 1.397820 2.396237 2.717995 2.541217 1.503589 7 H 1.088766 2.149684 3.383812 4.007444 3.495433 8 H 2.154687 1.085762 2.172416 3.496344 4.008898 9 H 3.380487 2.160911 1.091985 2.215100 3.530680 10 H 3.491361 3.007436 2.138720 1.107794 2.179176 11 H 3.019741 3.504644 3.286682 2.177262 1.109831 12 H 2.152831 3.374916 3.789503 3.516682 2.206120 13 H 3.407323 3.857387 3.311326 2.191597 1.104393 14 H 3.855448 3.422642 2.167788 1.104203 2.188610 15 C 3.301672 3.206875 3.526079 4.559053 4.640027 16 C 2.686860 2.942075 2.728146 2.979410 2.710276 17 C 3.059722 2.619392 1.959720 2.624867 3.121613 18 H 2.957505 2.864719 3.588533 4.773456 4.839238 19 H 3.293144 3.765861 3.441069 3.227324 2.603979 20 H 3.945596 3.348121 2.280639 2.637543 3.449015 21 H 4.370600 4.289843 4.532469 5.537260 5.613899 22 O 3.509066 2.916300 2.707513 3.822876 4.349958 23 O 2.915495 3.335947 3.599058 4.188631 3.831520 6 7 8 9 10 6 C 0.000000 7 H 2.161648 0.000000 8 H 3.385418 2.487883 0.000000 9 H 3.806787 4.278708 2.486072 0.000000 10 H 3.263317 4.525190 3.840542 2.573314 0.000000 11 H 2.124387 3.864580 4.530455 4.218008 2.274803 12 H 1.085277 2.483927 4.276459 4.872693 4.210944 13 H 2.160235 4.309977 4.939492 4.201187 2.898520 14 H 3.313949 4.939189 4.324428 2.521736 1.758661 15 C 3.735611 3.471257 3.326394 3.920671 5.511865 16 C 2.212432 3.362463 3.733489 3.495854 4.063985 17 C 2.999887 3.871149 3.248420 2.357135 3.648327 18 H 3.761805 2.871138 2.718492 4.003624 5.596852 19 H 2.366247 3.964781 4.663565 4.254004 4.293647 20 H 3.746138 4.848031 3.965570 2.333750 3.577845 21 H 4.726292 4.447891 4.323396 4.812246 6.520640 22 O 3.885131 4.031585 3.084969 2.802432 4.736180 23 O 2.847791 3.149805 3.838701 4.300950 5.218152 11 12 13 14 15 11 H 0.000000 12 H 2.594979 0.000000 13 H 1.760052 2.494086 0.000000 14 H 2.884456 4.181897 2.314853 0.000000 15 C 5.619657 4.177491 4.957461 4.856737 0.000000 16 C 3.781334 2.674705 2.748225 3.148964 2.289551 17 C 4.189180 3.784862 3.343691 2.640453 2.296249 18 H 5.690924 4.221491 5.357717 5.280787 1.097775 19 H 3.618618 2.524965 2.233556 3.238708 3.238978 20 H 4.481176 4.556881 3.510705 2.231689 3.233786 21 H 6.624964 5.050442 5.807535 5.709946 1.097369 22 O 5.371114 4.601833 4.678602 3.942223 1.441932 23 O 4.805088 3.033320 3.964776 4.485074 1.448933 16 17 18 19 20 16 C 0.000000 17 C 1.421914 0.000000 18 H 2.941882 2.940254 0.000000 19 H 1.067899 2.265291 3.922109 0.000000 20 H 2.249432 1.079630 3.932848 2.775025 0.000000 21 H 3.062297 3.080492 1.845151 3.862565 3.851569 22 O 2.295043 1.411686 2.083595 3.288776 2.082654 23 O 1.392525 2.294799 2.082807 2.069783 3.269818 21 22 23 21 H 0.000000 22 O 2.070516 0.000000 23 O 2.074607 2.322102 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 0.641601 -0.903427 1.359603 2 6 0 0.495167 0.464178 1.535845 3 6 0 0.816590 1.306077 0.448478 4 6 0 1.974878 0.949012 -0.462562 5 6 0 2.142828 -0.576007 -0.647168 6 6 0 1.143922 -1.374823 0.143314 7 1 0 0.207104 -1.595752 2.078845 8 1 0 -0.036501 0.859791 2.395902 9 1 0 0.596856 2.372790 0.527681 10 1 0 2.901370 1.369704 -0.024567 11 1 0 3.157719 -0.872534 -0.309837 12 1 0 1.098769 -2.435472 -0.082103 13 1 0 2.102399 -0.842766 -1.718097 14 1 0 1.865342 1.443515 -1.443752 15 6 0 -2.385911 -0.158975 0.272865 16 6 0 -0.540604 -0.544751 -1.026390 17 6 0 -0.626753 0.856126 -0.798440 18 1 0 -2.256204 -0.312234 1.352123 19 1 0 -0.114181 -1.088973 -1.840267 20 1 0 -0.356396 1.651444 -1.476655 21 1 0 -3.428233 -0.196492 -0.068277 22 8 0 -1.827370 1.116167 -0.102916 23 8 0 -1.636174 -1.173351 -0.440117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9636458 1.0998387 1.0086111 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 383.5082016207 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001940 -0.000761 -0.003008 Ang= -0.42 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) = -0.604985840243E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9998 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 0.000487831 0.000184988 0.004176688 2 6 -0.000905620 -0.000652572 0.003957174 3 6 0.019165101 0.001614537 -0.013592019 4 6 -0.003448436 0.000752974 0.003267942 5 6 -0.004691452 -0.001856049 0.002613205 6 6 0.015691312 -0.008564001 -0.010590546 7 1 -0.002112507 0.000770383 0.000235730 8 1 -0.002400780 -0.000818533 0.000225610 9 1 -0.003452139 -0.001449987 0.002030515 10 1 -0.001072973 -0.000028130 0.000562890 11 1 -0.001353961 0.000075445 -0.000163045 12 1 0.000995681 0.000508458 -0.001070728 13 1 0.000004596 0.000230600 -0.000882290 14 1 -0.000571867 -0.000270418 -0.000946457 15 6 0.006838921 -0.000181897 0.005811905 16 6 -0.012326829 0.011195542 0.002429539 17 6 -0.025273746 -0.002187287 0.008893513 18 1 -0.001709649 0.000207878 0.000476186 19 1 0.003378891 0.001727919 -0.002880626 20 1 0.006407246 -0.000829570 -0.002291918 21 1 0.000289449 -0.000099987 -0.001790766 22 8 0.002224349 -0.005949075 -0.000649734 23 8 0.003836582 0.005618784 0.000177232 ------------------------------------------------------------------- Cartesian Forces: Max 0.025273746 RMS 0.005852905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011170559 RMS 0.002050878 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06871 0.00190 0.00453 0.00518 0.00733 Eigenvalues --- 0.01072 0.01291 0.01733 0.01812 0.02308 Eigenvalues --- 0.02436 0.02559 0.02903 0.03036 0.03153 Eigenvalues --- 0.03454 0.03750 0.04035 0.04323 0.04622 Eigenvalues --- 0.05153 0.05478 0.05914 0.06443 0.06515 Eigenvalues --- 0.06885 0.06964 0.07422 0.07716 0.08528 Eigenvalues --- 0.08945 0.09020 0.09358 0.10210 0.10297 Eigenvalues --- 0.10813 0.11027 0.13097 0.15330 0.21048 Eigenvalues --- 0.24523 0.24715 0.24775 0.25304 0.25744 Eigenvalues --- 0.25747 0.26328 0.26371 0.26661 0.26943 Eigenvalues --- 0.27121 0.27620 0.31145 0.31833 0.33772 Eigenvalues --- 0.34232 0.36258 0.36822 0.39559 0.44177 Eigenvalues --- 0.46601 0.52556 0.58152 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D79 D75 1 0.60434 0.46227 0.19109 -0.16128 -0.15348 D71 R21 D5 D82 D8 1 0.14816 -0.13600 -0.13346 0.13323 -0.12788 RFO step: Lambda0=5.047692862D-03 Lambda=-3.27911368D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02361596 RMS(Int)= 0.00238457 Iteration 2 RMS(Cart)= 0.00324766 RMS(Int)= 0.00091591 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00091590 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62042 0.00029 0.00000 0.03199 0.03189 2.65232 R2 2.64150 0.00316 0.00000 -0.03703 -0.03690 2.60459 R3 2.05747 -0.00026 0.00000 -0.00096 -0.00096 2.05651 R4 2.66878 0.00218 0.00000 -0.02246 -0.02262 2.64616 R5 2.05179 -0.00030 0.00000 -0.00302 -0.00302 2.04877 R6 2.86536 0.00157 0.00000 0.00289 0.00302 2.86839 R7 2.06355 0.00099 0.00000 0.00443 0.00443 2.06798 R8 3.70333 -0.00964 0.00000 0.02051 0.02141 3.72474 R9 2.92021 -0.00121 0.00000 -0.00577 -0.00589 2.91432 R10 2.09343 0.00113 0.00000 0.00477 0.00477 2.09820 R11 2.08664 0.00089 0.00000 0.00236 0.00236 2.08900 R12 2.84137 0.00284 0.00000 -0.00159 -0.00182 2.83955 R13 2.09728 0.00122 0.00000 0.00517 0.00517 2.10245 R14 2.08700 0.00090 0.00000 0.00347 0.00347 2.09047 R15 2.05088 0.00072 0.00000 0.00137 0.00137 2.05224 R16 4.18089 -0.01117 0.00000 0.22393 0.22321 4.40410 R17 2.07449 0.00081 0.00000 -0.00009 -0.00009 2.07440 R18 2.07373 0.00068 0.00000 -0.00032 -0.00032 2.07341 R19 2.72486 0.00579 0.00000 0.00980 0.00942 2.73427 R20 2.73809 0.00562 0.00000 0.02049 0.02025 2.75833 R21 2.68703 0.00654 0.00000 -0.03517 -0.03440 2.65262 R22 2.01804 0.00224 0.00000 -0.00436 -0.00436 2.01368 R23 2.63149 0.00646 0.00000 0.00218 0.00258 2.63407 R24 2.04020 0.00058 0.00000 0.00129 0.00129 2.04150 R25 2.66770 0.00551 0.00000 0.02405 0.02386 2.69155 A1 2.07275 -0.00032 0.00000 0.00396 0.00396 2.07671 A2 2.09559 0.00092 0.00000 -0.00642 -0.00677 2.08882 A3 2.09877 -0.00055 0.00000 0.00765 0.00753 2.10630 A4 2.05562 -0.00080 0.00000 -0.00044 -0.00068 2.05493 A5 2.10801 0.00101 0.00000 -0.00275 -0.00261 2.10540 A6 2.09917 -0.00019 0.00000 0.00580 0.00579 2.10496 A7 2.08989 -0.00055 0.00000 -0.01523 -0.01567 2.07421 A8 2.07225 -0.00057 0.00000 0.00216 0.00162 2.07386 A9 1.75728 -0.00025 0.00000 0.01385 0.01431 1.77159 A10 2.01233 -0.00047 0.00000 -0.01064 -0.01111 2.00122 A11 1.69738 0.00114 0.00000 0.01590 0.01589 1.71328 A12 1.69333 0.00244 0.00000 0.01880 0.01874 1.71207 A13 1.96838 0.00016 0.00000 0.00169 0.00162 1.97000 A14 1.88798 -0.00020 0.00000 -0.00725 -0.00722 1.88077 A15 1.93121 0.00049 0.00000 0.00586 0.00586 1.93707 A16 1.90827 0.00073 0.00000 -0.00025 -0.00016 1.90811 A17 1.92473 -0.00114 0.00000 -0.00113 -0.00120 1.92353 A18 1.83820 -0.00003 0.00000 0.00082 0.00082 1.83902 A19 1.97066 -0.00027 0.00000 0.00485 0.00442 1.97507 A20 1.90366 0.00033 0.00000 -0.00020 0.00001 1.90367 A21 1.92862 -0.00051 0.00000 -0.00130 -0.00125 1.92737 A22 1.88155 0.00056 0.00000 -0.00392 -0.00382 1.87773 A23 1.93602 0.00010 0.00000 0.00241 0.00257 1.93859 A24 1.83763 -0.00015 0.00000 -0.00250 -0.00257 1.83506 A25 2.11417 -0.00123 0.00000 0.00685 0.00644 2.12061 A26 2.08905 -0.00002 0.00000 0.02057 0.01922 2.10826 A27 1.63073 0.00143 0.00000 -0.01511 -0.01545 1.61527 A28 2.02379 0.00044 0.00000 -0.00165 -0.00280 2.02099 A29 1.59935 0.00274 0.00000 -0.01159 -0.01193 1.58742 A30 1.79792 -0.00199 0.00000 -0.04639 -0.04557 1.75235 A31 1.99663 0.00162 0.00000 0.03345 0.03344 2.03008 A32 1.91124 -0.00021 0.00000 -0.00216 -0.00176 1.90948 A33 1.90170 -0.00018 0.00000 -0.01337 -0.01319 1.88851 A34 1.89351 -0.00048 0.00000 -0.00643 -0.00682 1.88669 A35 1.89081 -0.00066 0.00000 -0.00697 -0.00710 1.88371 A36 1.86548 -0.00021 0.00000 -0.00706 -0.00751 1.85797 A37 1.90817 -0.00284 0.00000 -0.05382 -0.05279 1.85538 A38 1.47837 0.00287 0.00000 -0.05825 -0.05451 1.42386 A39 1.77938 0.00123 0.00000 -0.01982 -0.01995 1.75943 A40 2.27634 -0.00016 0.00000 0.06557 0.06077 2.33711 A41 1.90665 0.00028 0.00000 0.01511 0.01288 1.91953 A42 1.98775 -0.00071 0.00000 -0.01282 -0.01697 1.97078 A43 1.85832 0.00306 0.00000 0.04420 0.04381 1.90214 A44 1.61695 0.00062 0.00000 0.00671 0.00485 1.62179 A45 1.84482 -0.00026 0.00000 -0.03391 -0.03432 1.81050 A46 2.22671 -0.00064 0.00000 0.02146 0.02048 2.24719 A47 1.88809 -0.00092 0.00000 -0.00008 0.00088 1.88897 A48 1.96794 -0.00085 0.00000 -0.03838 -0.03823 1.92971 A49 1.87019 0.00090 0.00000 -0.00164 -0.00200 1.86818 A50 1.87365 -0.00016 0.00000 -0.00241 -0.00141 1.87224 D1 0.04173 -0.00003 0.00000 0.03203 0.03236 0.07409 D2 2.96830 0.00000 0.00000 0.04635 0.04645 3.01475 D3 -2.90870 -0.00031 0.00000 0.00065 0.00139 -2.90732 D4 0.01788 -0.00027 0.00000 0.01497 0.01548 0.03335 D5 0.56001 0.00275 0.00000 -0.03972 -0.03972 0.52029 D6 -2.94961 0.00026 0.00000 0.04131 0.04229 -2.90732 D7 -1.08051 -0.00121 0.00000 -0.01762 -0.01681 -1.09732 D8 -2.77311 0.00318 0.00000 -0.00987 -0.01004 -2.78314 D9 0.00046 0.00069 0.00000 0.07117 0.07197 0.07243 D10 1.86956 -0.00077 0.00000 0.01224 0.01287 1.88243 D11 -0.63055 -0.00282 0.00000 -0.02904 -0.02898 -0.65953 D12 3.01749 0.00075 0.00000 0.02523 0.02544 3.04294 D13 1.19889 -0.00181 0.00000 -0.00632 -0.00640 1.19249 D14 2.72492 -0.00301 0.00000 -0.04219 -0.04199 2.68294 D15 0.08978 0.00057 0.00000 0.01208 0.01243 0.10222 D16 -1.72882 -0.00199 0.00000 -0.01947 -0.01941 -1.74823 D17 0.59341 0.00276 0.00000 0.03574 0.03583 0.62925 D18 -1.51936 0.00187 0.00000 0.03997 0.03996 -1.47941 D19 2.75858 0.00176 0.00000 0.03997 0.03995 2.79854 D20 -3.03801 -0.00072 0.00000 -0.01310 -0.01278 -3.05079 D21 1.13240 -0.00161 0.00000 -0.00888 -0.00865 1.12375 D22 -0.87284 -0.00172 0.00000 -0.00888 -0.00865 -0.88150 D23 -1.26949 0.00251 0.00000 0.01379 0.01376 -1.25573 D24 2.90093 0.00162 0.00000 0.01802 0.01788 2.91881 D25 0.89568 0.00151 0.00000 0.01801 0.01788 0.91356 D26 -1.00813 -0.00016 0.00000 0.01052 0.01088 -0.99726 D27 2.99624 -0.00069 0.00000 -0.02961 -0.02944 2.96681 D28 0.99730 0.00005 0.00000 0.01471 0.01481 1.01211 D29 1.12472 -0.00046 0.00000 0.00304 0.00336 1.12808 D30 -1.15409 -0.00099 0.00000 -0.03709 -0.03696 -1.19105 D31 3.13016 -0.00026 0.00000 0.00723 0.00729 3.13744 D32 -3.12123 -0.00021 0.00000 -0.00085 -0.00059 -3.12182 D33 0.88314 -0.00075 0.00000 -0.04098 -0.04090 0.84224 D34 -1.11580 -0.00001 0.00000 0.00334 0.00334 -1.11246 D35 -0.02524 0.00028 0.00000 -0.04305 -0.04310 -0.06834 D36 -2.11658 -0.00048 0.00000 -0.04108 -0.04113 -2.15771 D37 2.15449 -0.00020 0.00000 -0.03723 -0.03734 2.11714 D38 2.07594 0.00064 0.00000 -0.05131 -0.05129 2.02466 D39 -0.01540 -0.00011 0.00000 -0.04934 -0.04931 -0.06471 D40 -2.02752 0.00017 0.00000 -0.04549 -0.04553 -2.07305 D41 -2.19397 0.00038 0.00000 -0.05110 -0.05106 -2.24504 D42 1.99787 -0.00037 0.00000 -0.04913 -0.04909 1.94878 D43 -0.01425 -0.00009 0.00000 -0.04528 -0.04531 -0.05955 D44 -0.53794 -0.00282 0.00000 0.04506 0.04518 -0.49277 D45 2.95865 -0.00035 0.00000 -0.03750 -0.03728 2.92136 D46 1.12022 0.00041 0.00000 0.02086 0.02020 1.14042 D47 1.56608 -0.00221 0.00000 0.04516 0.04533 1.61140 D48 -1.22052 0.00027 0.00000 -0.03739 -0.03713 -1.25765 D49 -3.05895 0.00103 0.00000 0.02097 0.02035 -3.03860 D50 -2.71364 -0.00202 0.00000 0.04122 0.04145 -2.67219 D51 0.78295 0.00046 0.00000 -0.04133 -0.04101 0.74194 D52 -1.05548 0.00122 0.00000 0.01703 0.01647 -1.03901 D53 0.99443 0.00028 0.00000 0.01222 0.01186 1.00629 D54 -3.00031 0.00069 0.00000 0.05046 0.05173 -2.94858 D55 -1.02224 0.00050 0.00000 0.02645 0.02616 -0.99608 D56 -1.12309 0.00118 0.00000 0.00741 0.00720 -1.11588 D57 1.16536 0.00159 0.00000 0.04565 0.04707 1.21243 D58 -3.13975 0.00140 0.00000 0.02164 0.02150 -3.11825 D59 3.11583 0.00028 0.00000 0.01928 0.01892 3.13475 D60 -0.87891 0.00069 0.00000 0.05752 0.05879 -0.82012 D61 1.09916 0.00050 0.00000 0.03351 0.03322 1.13238 D62 1.86328 -0.00113 0.00000 -0.00568 -0.00570 1.85758 D63 -2.22971 0.00044 0.00000 0.03041 0.03045 -2.19926 D64 -0.19423 -0.00069 0.00000 0.01529 0.01493 -0.17930 D65 -1.89443 0.00049 0.00000 -0.02250 -0.02217 -1.91661 D66 2.20659 -0.00097 0.00000 -0.05077 -0.05041 2.15618 D67 0.16932 0.00004 0.00000 -0.03603 -0.03510 0.13422 D68 0.00053 -0.00022 0.00000 -0.00959 -0.00952 -0.00898 D69 1.86376 0.00302 0.00000 0.05068 0.05059 1.91435 D70 -1.97538 -0.00097 0.00000 0.00804 0.00835 -1.96704 D71 -1.74141 -0.00155 0.00000 0.08915 0.09174 -1.64968 D72 0.12182 0.00169 0.00000 0.14942 0.15184 0.27366 D73 2.56586 -0.00230 0.00000 0.10678 0.10960 2.67546 D74 1.93411 -0.00007 0.00000 -0.05246 -0.05263 1.88148 D75 -2.48584 0.00316 0.00000 0.00781 0.00747 -2.47837 D76 -0.04180 -0.00083 0.00000 -0.03483 -0.03477 -0.07657 D77 1.93740 -0.00204 0.00000 -0.02134 -0.02120 1.91620 D78 -0.08038 0.00046 0.00000 0.04325 0.04295 -0.03743 D79 -2.78442 0.00154 0.00000 -0.09759 -0.09297 -2.87739 D80 -1.83780 -0.00206 0.00000 -0.02188 -0.02137 -1.85917 D81 0.14709 0.00090 0.00000 0.01235 0.01245 0.15954 D82 2.70390 -0.00234 0.00000 0.00026 0.00104 2.70494 Item Value Threshold Converged? Maximum Force 0.011171 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.117196 0.001800 NO RMS Displacement 0.025458 0.001200 NO Predicted change in Energy= 8.222439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960464 2.830443 -0.020446 2 6 0 -2.947380 1.427007 -0.032043 3 6 0 -3.217279 0.782713 -1.245652 4 6 0 -4.270188 1.369723 -2.168027 5 6 0 -4.285162 2.911793 -2.155982 6 6 0 -3.321415 3.504539 -1.167179 7 1 0 -2.546742 3.366165 0.831691 8 1 0 -2.557177 0.871239 0.813104 9 1 0 -3.120155 -0.306040 -1.297991 10 1 0 -5.259785 0.990037 -1.837361 11 1 0 -5.304974 3.263330 -1.883571 12 1 0 -3.138082 4.570323 -1.266637 13 1 0 -4.105177 3.307664 -3.173153 14 1 0 -4.143702 0.997101 -3.201072 15 6 0 0.116670 1.894180 -0.928078 16 6 0 -1.510967 2.652794 -2.362279 17 6 0 -1.623139 1.254774 -2.304380 18 1 0 -0.124316 1.933382 0.142153 19 1 0 -1.826823 3.391107 -3.062723 20 1 0 -1.875420 0.563257 -3.095099 21 1 0 1.182289 1.848025 -1.185329 22 8 0 -0.540246 0.752689 -1.527262 23 8 0 -0.448791 3.078763 -1.566504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403545 0.000000 3 C 2.400059 1.400288 0.000000 4 C 2.908811 2.513072 1.517885 0.000000 5 C 2.514350 2.916396 2.549912 1.542190 0.000000 6 C 1.378292 2.396785 2.724948 2.541517 1.502627 7 H 1.088256 2.160297 3.382188 3.994290 3.486366 8 H 2.167009 1.084163 2.163805 3.474196 3.995656 9 H 3.390449 2.153120 1.094329 2.210819 3.528149 10 H 3.460513 2.966030 2.136571 1.110317 2.178200 11 H 3.025781 3.515464 3.304372 2.176567 1.112566 12 H 2.147492 3.382459 3.788496 3.512550 2.203962 13 H 3.387871 3.839783 3.298332 2.189320 1.106230 14 H 3.857146 3.414491 2.174371 1.105454 2.185925 15 C 3.342026 3.226380 3.528658 4.588797 4.681817 16 C 2.759852 2.999306 2.766868 3.049149 2.793886 17 C 3.080183 2.635677 1.971047 2.653050 3.139124 18 H 2.979076 2.873404 3.580009 4.779425 4.852973 19 H 3.294683 3.781317 3.469702 3.294921 2.663710 20 H 3.971264 3.358194 2.295473 2.691610 3.493482 21 H 4.414125 4.308305 4.527110 5.560933 5.653918 22 O 3.527749 2.912847 2.691972 3.834551 4.368228 23 O 2.959807 3.365385 3.611000 4.229152 3.884985 6 7 8 9 10 6 C 0.000000 7 H 2.148197 0.000000 8 H 3.382286 2.495017 0.000000 9 H 3.818132 4.283624 2.481864 0.000000 10 H 3.244865 4.486694 3.787237 2.559053 0.000000 11 H 2.122712 3.871829 4.532609 4.225724 2.274212 12 H 1.086000 2.490514 4.283223 4.876496 4.200690 13 H 2.162631 4.297780 4.921658 4.188718 2.913564 14 H 3.331685 4.942259 4.318161 2.523399 1.762214 15 C 3.804058 3.515294 3.350759 3.931264 5.527255 16 C 2.330548 3.432663 3.788345 3.532265 4.134482 17 C 3.039542 3.891781 3.276924 2.385375 3.676056 18 H 3.795303 2.897668 2.738090 4.008001 5.584033 19 H 2.416559 3.960476 4.680298 4.296031 4.364846 20 H 3.802488 4.871000 3.979158 2.352581 3.635653 21 H 4.798721 4.503199 4.351029 4.812869 6.531586 22 O 3.929026 4.052277 3.091825 2.798107 4.735668 23 O 2.931333 3.199272 3.870529 4.320322 5.251839 11 12 13 14 15 11 H 0.000000 12 H 2.604661 0.000000 13 H 1.761959 2.482817 0.000000 14 H 2.867082 4.185836 2.311053 0.000000 15 C 5.672897 4.227265 4.986210 4.911418 0.000000 16 C 3.872519 2.743146 2.795764 3.221210 2.298180 17 C 4.215127 3.790096 3.336111 2.687693 2.308675 18 H 5.719400 4.245106 5.359772 5.311237 1.097727 19 H 3.674814 2.517116 2.282554 3.334417 3.251871 20 H 4.529905 4.581938 3.536902 2.311830 3.230443 21 H 6.676467 5.107164 5.834320 5.757906 1.097202 22 O 5.397491 4.625041 4.684612 3.980738 1.446915 23 O 4.870022 3.089815 4.000360 4.545053 1.459648 16 17 18 19 20 16 C 0.000000 17 C 1.403708 0.000000 18 H 2.951701 2.948305 0.000000 19 H 1.065595 2.276069 3.910847 0.000000 20 H 2.244107 1.080314 3.927265 2.828453 0.000000 21 H 3.047375 3.078091 1.864594 3.867876 3.827197 22 O 2.291278 1.424309 2.086620 3.312729 2.068015 23 O 1.393889 2.291395 2.082472 2.057961 3.271031 21 22 23 21 H 0.000000 22 O 2.069736 0.000000 23 O 2.078565 2.328203 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 0.683089 -0.903773 1.352251 2 6 0 0.520860 0.480338 1.519159 3 6 0 0.807273 1.306688 0.425578 4 6 0 1.980791 0.954866 -0.470553 5 6 0 2.159687 -0.565817 -0.654586 6 6 0 1.195957 -1.377677 0.163946 7 1 0 0.268559 -1.587781 2.090221 8 1 0 0.013427 0.875763 2.391834 9 1 0 0.598304 2.377956 0.504777 10 1 0 2.897617 1.379697 -0.010387 11 1 0 3.188886 -0.851140 -0.342907 12 1 0 1.135324 -2.432698 -0.086358 13 1 0 2.097029 -0.835172 -1.725692 14 1 0 1.890144 1.450567 -1.454469 15 6 0 -2.402869 -0.153909 0.311239 16 6 0 -0.604101 -0.549906 -1.063262 17 6 0 -0.646563 0.831492 -0.817635 18 1 0 -2.237024 -0.314872 1.384361 19 1 0 -0.161324 -1.152169 -1.822682 20 1 0 -0.413222 1.645194 -1.488842 21 1 0 -3.445928 -0.176173 -0.028447 22 8 0 -1.830238 1.116441 -0.078462 23 8 0 -1.669328 -1.180563 -0.422568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9571271 1.0798498 0.9924509 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 382.2011722856 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002758 -0.005650 -0.001545 Ang= 0.74 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) = -0.523868091631E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9999 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 -0.000124421 0.002191111 0.003186430 2 6 -0.000387565 -0.003817082 -0.000597217 3 6 -0.000409403 -0.000488843 0.000633288 4 6 -0.000204639 -0.000365379 0.000268308 5 6 -0.002444482 -0.000289152 0.000182459 6 6 0.003748898 -0.000520662 -0.004016771 7 1 -0.000130883 0.000125817 0.000111388 8 1 -0.000205453 -0.000099508 0.000210745 9 1 -0.000308910 0.000025092 0.000296580 10 1 0.000091401 0.000090652 0.000323010 11 1 -0.000068100 -0.000071772 -0.000229109 12 1 -0.000173541 0.000413551 0.000054788 13 1 0.000140996 0.000012682 -0.000011661 14 1 -0.000295483 -0.000179565 -0.000050038 15 6 0.000662186 0.000385659 0.000036496 16 6 -0.000279468 0.000581609 0.000633891 17 6 -0.002510320 0.000624844 -0.000002187 18 1 -0.000154722 -0.000018507 -0.000005399 19 1 -0.000227095 0.000889186 -0.001336605 20 1 0.001588352 -0.000127399 -0.000473492 21 1 0.000074439 0.000010081 -0.000007649 22 8 -0.000421615 -0.000075759 -0.000484873 23 8 0.002039827 0.000703343 0.001277618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016771 RMS 0.001134037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669229 RMS 0.000552554 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06894 0.00177 0.00463 0.00547 0.01005 Eigenvalues --- 0.01114 0.01328 0.01732 0.01802 0.02307 Eigenvalues --- 0.02417 0.02548 0.02886 0.03036 0.03151 Eigenvalues --- 0.03445 0.03686 0.03997 0.04272 0.04616 Eigenvalues --- 0.05019 0.05438 0.05899 0.06440 0.06508 Eigenvalues --- 0.06879 0.06963 0.07402 0.07724 0.08512 Eigenvalues --- 0.08951 0.09017 0.09354 0.10189 0.10295 Eigenvalues --- 0.10785 0.10992 0.13016 0.15283 0.20965 Eigenvalues --- 0.24512 0.24710 0.24766 0.25303 0.25744 Eigenvalues --- 0.25747 0.26325 0.26371 0.26660 0.26941 Eigenvalues --- 0.27117 0.27619 0.31134 0.31812 0.33753 Eigenvalues --- 0.34211 0.36245 0.36792 0.39499 0.44154 Eigenvalues --- 0.46599 0.52535 0.58113 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D71 D75 1 0.59051 0.49034 0.19801 0.15326 -0.15279 D79 R21 D82 D5 D8 1 -0.14925 -0.13478 0.13285 -0.12842 -0.12481 RFO step: Lambda0=2.175335951D-05 Lambda=-5.57575341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02302864 RMS(Int)= 0.00030991 Iteration 2 RMS(Cart)= 0.00039831 RMS(Int)= 0.00006002 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65232 0.00267 0.00000 0.00953 0.00955 2.66187 R2 2.60459 0.00248 0.00000 0.00525 0.00529 2.60988 R3 2.05651 0.00010 0.00000 -0.00159 -0.00159 2.05491 R4 2.64616 -0.00067 0.00000 -0.00803 -0.00805 2.63812 R5 2.04877 0.00014 0.00000 0.00037 0.00037 2.04914 R6 2.86839 0.00017 0.00000 -0.00569 -0.00566 2.86272 R7 2.06798 -0.00007 0.00000 -0.00297 -0.00297 2.06501 R8 3.72474 0.00174 0.00000 0.06830 0.06828 3.79302 R9 2.91432 0.00040 0.00000 -0.00177 -0.00164 2.91268 R10 2.09820 -0.00002 0.00000 0.00197 0.00197 2.10016 R11 2.08900 0.00007 0.00000 -0.00098 -0.00098 2.08803 R12 2.83955 0.00159 0.00000 0.00576 0.00584 2.84539 R13 2.10245 -0.00002 0.00000 -0.00183 -0.00183 2.10061 R14 2.09047 0.00004 0.00000 0.00088 0.00088 2.09135 R15 2.05224 0.00037 0.00000 0.00268 0.00268 2.05492 R16 4.40410 -0.00093 0.00000 -0.03538 -0.03545 4.36865 R17 2.07440 0.00003 0.00000 -0.00002 -0.00002 2.07439 R18 2.07341 0.00007 0.00000 0.00018 0.00018 2.07359 R19 2.73427 0.00085 0.00000 0.00217 0.00221 2.73648 R20 2.75833 0.00008 0.00000 -0.00099 -0.00095 2.75739 R21 2.65262 0.00087 0.00000 -0.00483 -0.00503 2.64759 R22 2.01368 0.00156 0.00000 0.00752 0.00752 2.02120 R23 2.63407 0.00227 0.00000 0.00864 0.00862 2.64269 R24 2.04150 0.00006 0.00000 -0.00375 -0.00375 2.03774 R25 2.69155 -0.00015 0.00000 -0.00195 -0.00197 2.68959 A1 2.07671 -0.00069 0.00000 -0.00477 -0.00471 2.07200 A2 2.08882 0.00044 0.00000 0.00197 0.00195 2.09077 A3 2.10630 0.00023 0.00000 0.00245 0.00242 2.10872 A4 2.05493 -0.00009 0.00000 -0.00072 -0.00071 2.05423 A5 2.10540 -0.00006 0.00000 -0.00322 -0.00323 2.10217 A6 2.10496 0.00013 0.00000 0.00520 0.00519 2.11015 A7 2.07421 0.00042 0.00000 -0.00137 -0.00155 2.07266 A8 2.07386 -0.00045 0.00000 0.00709 0.00702 2.08088 A9 1.77159 -0.00023 0.00000 -0.00920 -0.00910 1.76249 A10 2.00122 -0.00014 0.00000 0.00410 0.00416 2.00539 A11 1.71328 -0.00021 0.00000 -0.00153 -0.00157 1.71170 A12 1.71207 0.00077 0.00000 -0.00726 -0.00727 1.70480 A13 1.97000 0.00040 0.00000 -0.00046 -0.00060 1.96940 A14 1.88077 -0.00043 0.00000 -0.00765 -0.00762 1.87314 A15 1.93707 0.00013 0.00000 0.00561 0.00565 1.94272 A16 1.90811 0.00029 0.00000 -0.00270 -0.00271 1.90541 A17 1.92353 -0.00047 0.00000 0.00332 0.00336 1.92689 A18 1.83902 0.00007 0.00000 0.00159 0.00159 1.84061 A19 1.97507 -0.00015 0.00000 -0.00199 -0.00207 1.97301 A20 1.90367 0.00002 0.00000 0.00317 0.00318 1.90685 A21 1.92737 0.00002 0.00000 -0.00101 -0.00100 1.92637 A22 1.87773 0.00034 0.00000 0.00562 0.00564 1.88338 A23 1.93859 -0.00016 0.00000 -0.00469 -0.00468 1.93390 A24 1.83506 -0.00004 0.00000 -0.00061 -0.00061 1.83445 A25 2.12061 -0.00052 0.00000 0.00001 -0.00019 2.12042 A26 2.10826 0.00000 0.00000 0.00093 0.00092 2.10918 A27 1.61527 0.00044 0.00000 0.01175 0.01180 1.62707 A28 2.02099 0.00031 0.00000 -0.00496 -0.00488 2.01611 A29 1.58742 0.00078 0.00000 0.01220 0.01215 1.59957 A30 1.75235 -0.00050 0.00000 -0.00966 -0.00966 1.74269 A31 2.03008 0.00007 0.00000 0.00371 0.00371 2.03378 A32 1.90948 -0.00014 0.00000 -0.00243 -0.00243 1.90705 A33 1.88851 0.00002 0.00000 -0.00085 -0.00087 1.88765 A34 1.88669 0.00003 0.00000 -0.00109 -0.00108 1.88561 A35 1.88371 -0.00011 0.00000 0.00035 0.00037 1.88409 A36 1.85797 0.00014 0.00000 0.00008 0.00007 1.85804 A37 1.85538 -0.00054 0.00000 -0.00853 -0.00872 1.84666 A38 1.42386 0.00040 0.00000 0.00099 0.00109 1.42495 A39 1.75943 0.00039 0.00000 0.00442 0.00452 1.76395 A40 2.33711 -0.00037 0.00000 0.00129 0.00124 2.33835 A41 1.91953 0.00015 0.00000 0.00080 0.00084 1.92036 A42 1.97078 0.00015 0.00000 -0.00051 -0.00049 1.97029 A43 1.90214 0.00084 0.00000 0.00943 0.00922 1.91135 A44 1.62179 0.00013 0.00000 -0.00428 -0.00437 1.61742 A45 1.81050 -0.00011 0.00000 -0.01928 -0.01917 1.79133 A46 2.24719 -0.00021 0.00000 0.01416 0.01414 2.26133 A47 1.88897 -0.00038 0.00000 0.00056 0.00062 1.88959 A48 1.92971 -0.00004 0.00000 -0.00808 -0.00819 1.92152 A49 1.86818 0.00060 0.00000 0.00247 0.00237 1.87056 A50 1.87224 -0.00053 0.00000 -0.00155 -0.00165 1.87059 D1 0.07409 -0.00031 0.00000 -0.01211 -0.01213 0.06196 D2 3.01475 -0.00033 0.00000 -0.00446 -0.00445 3.01031 D3 -2.90732 -0.00019 0.00000 -0.00990 -0.00994 -2.91725 D4 0.03335 -0.00021 0.00000 -0.00225 -0.00226 0.03109 D5 0.52029 0.00072 0.00000 0.00713 0.00708 0.52737 D6 -2.90732 -0.00012 0.00000 -0.01057 -0.01063 -2.91795 D7 -1.09732 -0.00043 0.00000 -0.01445 -0.01447 -1.11179 D8 -2.78314 0.00062 0.00000 0.00484 0.00481 -2.77833 D9 0.07243 -0.00022 0.00000 -0.01287 -0.01289 0.05953 D10 1.88243 -0.00053 0.00000 -0.01674 -0.01674 1.86570 D11 -0.65953 -0.00044 0.00000 -0.00769 -0.00761 -0.66714 D12 3.04294 -0.00006 0.00000 -0.02774 -0.02771 3.01522 D13 1.19249 -0.00068 0.00000 -0.01585 -0.01578 1.17672 D14 2.68294 -0.00039 0.00000 -0.01433 -0.01431 2.66863 D15 0.10222 -0.00001 0.00000 -0.03438 -0.03441 0.06781 D16 -1.74823 -0.00063 0.00000 -0.02248 -0.02247 -1.77070 D17 0.62925 0.00064 0.00000 0.03112 0.03113 0.66037 D18 -1.47941 0.00032 0.00000 0.04001 0.04003 -1.43938 D19 2.79854 0.00042 0.00000 0.03949 0.03951 2.83805 D20 -3.05079 0.00018 0.00000 0.05139 0.05138 -2.99941 D21 1.12375 -0.00014 0.00000 0.06028 0.06028 1.18403 D22 -0.88150 -0.00004 0.00000 0.05976 0.05977 -0.82173 D23 -1.25573 0.00091 0.00000 0.04346 0.04341 -1.21232 D24 2.91881 0.00059 0.00000 0.05235 0.05231 2.97112 D25 0.91356 0.00068 0.00000 0.05184 0.05179 0.96536 D26 -0.99726 -0.00025 0.00000 0.01912 0.01914 -0.97812 D27 2.96681 -0.00041 0.00000 0.00171 0.00179 2.96859 D28 1.01211 -0.00038 0.00000 0.01430 0.01425 1.02636 D29 1.12808 0.00006 0.00000 0.01445 0.01434 1.14242 D30 -1.19105 -0.00010 0.00000 -0.00296 -0.00301 -1.19405 D31 3.13744 -0.00007 0.00000 0.00963 0.00946 -3.13628 D32 -3.12182 0.00004 0.00000 0.01667 0.01663 -3.10519 D33 0.84224 -0.00011 0.00000 -0.00074 -0.00072 0.84152 D34 -1.11246 -0.00009 0.00000 0.01185 0.01175 -1.10071 D35 -0.06834 0.00035 0.00000 -0.03127 -0.03126 -0.09960 D36 -2.15771 0.00000 0.00000 -0.03928 -0.03927 -2.19697 D37 2.11714 0.00003 0.00000 -0.03980 -0.03979 2.07736 D38 2.02466 0.00027 0.00000 -0.04309 -0.04310 1.98155 D39 -0.06471 -0.00008 0.00000 -0.05110 -0.05111 -0.11582 D40 -2.07305 -0.00005 0.00000 -0.05162 -0.05163 -2.12468 D41 -2.24504 0.00025 0.00000 -0.04085 -0.04085 -2.28589 D42 1.94878 -0.00010 0.00000 -0.04886 -0.04885 1.89993 D43 -0.05955 -0.00007 0.00000 -0.04938 -0.04938 -0.10893 D44 -0.49277 -0.00077 0.00000 0.01576 0.01578 -0.47699 D45 2.92136 0.00007 0.00000 0.03176 0.03174 2.95311 D46 1.14042 0.00020 0.00000 0.03707 0.03711 1.17753 D47 1.61140 -0.00061 0.00000 0.02234 0.02235 1.63375 D48 -1.25765 0.00023 0.00000 0.03834 0.03831 -1.21934 D49 -3.03860 0.00037 0.00000 0.04365 0.04368 -2.99492 D50 -2.67219 -0.00055 0.00000 0.02234 0.02235 -2.64984 D51 0.74194 0.00029 0.00000 0.03834 0.03831 0.78025 D52 -1.03901 0.00042 0.00000 0.04365 0.04368 -0.99533 D53 1.00629 0.00027 0.00000 0.01973 0.01982 1.02611 D54 -2.94858 -0.00005 0.00000 0.02071 0.02079 -2.92779 D55 -0.99608 0.00013 0.00000 0.01997 0.02008 -0.97600 D56 -1.11588 0.00072 0.00000 0.01841 0.01844 -1.09745 D57 1.21243 0.00040 0.00000 0.01939 0.01941 1.23184 D58 -3.11825 0.00058 0.00000 0.01865 0.01870 -3.09955 D59 3.13475 0.00029 0.00000 0.02194 0.02196 -3.12647 D60 -0.82012 -0.00003 0.00000 0.02293 0.02293 -0.79719 D61 1.13238 0.00016 0.00000 0.02219 0.02223 1.15460 D62 1.85758 -0.00017 0.00000 0.01044 0.01046 1.86804 D63 -2.19926 -0.00016 0.00000 0.01270 0.01272 -2.18653 D64 -0.17930 -0.00020 0.00000 0.01262 0.01267 -0.16663 D65 -1.91661 0.00003 0.00000 -0.01148 -0.01147 -1.92808 D66 2.15618 0.00000 0.00000 -0.01574 -0.01574 2.14044 D67 0.13422 -0.00005 0.00000 -0.01470 -0.01471 0.11951 D68 -0.00898 -0.00035 0.00000 -0.02169 -0.02171 -0.03070 D69 1.91435 0.00052 0.00000 -0.00923 -0.00927 1.90508 D70 -1.96704 -0.00044 0.00000 -0.00414 -0.00418 -1.97122 D71 -1.64968 -0.00025 0.00000 -0.01517 -0.01512 -1.66480 D72 0.27366 0.00062 0.00000 -0.00271 -0.00268 0.27098 D73 2.67546 -0.00035 0.00000 0.00238 0.00241 2.67787 D74 1.88148 -0.00009 0.00000 -0.02036 -0.02036 1.86112 D75 -2.47837 0.00078 0.00000 -0.00790 -0.00792 -2.48629 D76 -0.07657 -0.00019 0.00000 -0.00281 -0.00283 -0.07940 D77 1.91620 -0.00024 0.00000 0.00360 0.00347 1.91967 D78 -0.03743 0.00013 0.00000 0.01080 0.01083 -0.02659 D79 -2.87739 0.00038 0.00000 0.00641 0.00643 -2.87096 D80 -1.85917 -0.00054 0.00000 -0.00799 -0.00786 -1.86703 D81 0.15954 0.00019 0.00000 -0.00633 -0.00634 0.15320 D82 2.70494 -0.00063 0.00000 0.00723 0.00714 2.71208 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.108897 0.001800 NO RMS Displacement 0.023019 0.001200 NO Predicted change in Energy=-2.870596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961782 2.825269 -0.022440 2 6 0 -2.953172 1.416726 -0.031609 3 6 0 -3.229452 0.773975 -1.239683 4 6 0 -4.289600 1.358484 -2.150352 5 6 0 -4.278864 2.899658 -2.168812 6 6 0 -3.312975 3.494265 -1.178520 7 1 0 -2.552019 3.362535 0.829561 8 1 0 -2.566949 0.864076 0.817654 9 1 0 -3.113162 -0.310561 -1.305807 10 1 0 -5.275835 1.004787 -1.779735 11 1 0 -5.295455 3.276277 -1.923156 12 1 0 -3.135915 4.562327 -1.280338 13 1 0 -4.072741 3.271292 -3.190663 14 1 0 -4.200809 0.960331 -3.177230 15 6 0 0.120987 1.892899 -0.925717 16 6 0 -1.499006 2.678615 -2.356906 17 6 0 -1.616990 1.283004 -2.321175 18 1 0 -0.119177 1.913176 0.145215 19 1 0 -1.808125 3.432588 -3.049694 20 1 0 -1.867645 0.594430 -3.112267 21 1 0 1.185310 1.845565 -1.188475 22 8 0 -0.543917 0.764381 -1.543206 23 8 0 -0.441129 3.090907 -1.540463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408599 0.000000 3 C 2.400236 1.396031 0.000000 4 C 2.905610 2.505694 1.514887 0.000000 5 C 2.519354 2.919620 2.546188 1.541322 0.000000 6 C 1.381091 2.400214 2.722259 2.541617 1.505714 7 H 1.087413 2.165343 3.382503 3.989397 3.490914 8 H 2.169776 1.084361 2.163252 3.467135 3.999152 9 H 3.391663 2.152370 1.092755 2.209745 3.522661 10 H 3.428860 2.936052 2.128994 1.111359 2.176205 11 H 3.043379 3.538668 3.316176 2.177451 1.111597 12 H 2.151743 3.389325 3.789725 3.514616 2.204583 13 H 3.386857 3.830466 3.279337 2.188175 1.106697 14 H 3.868575 3.414648 2.175397 1.104938 2.187233 15 C 3.344950 3.236761 3.546266 4.608537 4.681617 16 C 2.758795 3.018935 2.805403 3.093999 2.794969 17 C 3.077536 2.654312 2.007179 2.679127 3.118069 18 H 2.990054 2.882578 3.590199 4.792676 4.861158 19 H 3.296062 3.805741 3.516324 3.356851 2.676662 20 H 3.964947 3.368233 2.322353 2.715681 3.466722 21 H 4.417899 4.318480 4.543242 5.580062 5.650607 22 O 3.522224 2.918045 2.702649 3.840798 4.347484 23 O 2.954429 3.374890 3.637772 4.264269 3.893534 6 7 8 9 10 6 C 0.000000 7 H 2.151463 0.000000 8 H 3.385138 2.498532 0.000000 9 H 3.812195 4.285594 2.487410 0.000000 10 H 3.226729 4.448210 3.755568 2.575248 0.000000 11 H 2.128903 3.887329 4.558014 4.243693 2.276098 12 H 1.087416 2.496419 4.289796 4.873008 4.181477 13 H 2.162332 4.299199 4.912097 4.159704 2.928343 14 H 3.347224 4.954136 4.317158 2.510053 1.763704 15 C 3.797417 3.519345 3.364940 3.931847 5.535683 16 C 2.311788 3.424931 3.809315 3.556048 4.171243 17 C 3.011927 3.889198 3.306080 2.410176 3.709139 18 H 3.801639 2.913364 2.746702 4.001802 5.578685 19 H 2.402014 3.950557 4.704194 4.330754 4.419506 20 H 3.773248 4.865057 4.000751 2.373524 3.682363 21 H 4.790916 4.510133 4.366614 4.810354 6.542392 22 O 3.905502 4.051284 3.110668 2.795152 4.743922 23 O 2.922534 3.185381 3.877964 4.331836 5.271009 11 12 13 14 15 11 H 0.000000 12 H 2.594369 0.000000 13 H 1.761144 2.488726 0.000000 14 H 2.852115 4.207918 2.314545 0.000000 15 C 5.678597 4.225993 4.961583 4.961544 0.000000 16 C 3.867605 2.717875 2.769572 3.305325 2.300006 17 C 4.202697 3.760909 3.277196 2.740998 2.310809 18 H 5.738472 4.260389 5.348198 5.348483 1.097718 19 H 3.668105 2.483940 2.274726 3.442856 3.256285 20 H 4.511782 4.550680 3.469032 2.362574 3.228263 21 H 6.677351 5.105117 5.804184 5.809394 1.097299 22 O 5.388052 4.605644 4.631557 4.010148 1.448083 23 O 4.872915 3.081334 3.993032 4.620991 1.459147 16 17 18 19 20 16 C 0.000000 17 C 1.401045 0.000000 18 H 2.958113 2.953581 0.000000 19 H 1.069573 2.277715 3.920280 0.000000 20 H 2.247286 1.078327 3.925229 2.839472 0.000000 21 H 3.043806 3.074470 1.866812 3.865673 3.819273 22 O 2.288798 1.423268 2.085881 3.314673 2.059877 23 O 1.398452 2.293616 2.081397 2.064752 3.276876 21 22 23 21 H 0.000000 22 O 2.070029 0.000000 23 O 2.078479 2.328797 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 0.674013 -0.872987 1.371426 2 6 0 0.535409 0.522090 1.508171 3 6 0 0.837368 1.315883 0.400193 4 6 0 2.010171 0.927633 -0.476550 5 6 0 2.143866 -0.597351 -0.656061 6 6 0 1.168342 -1.377570 0.184647 7 1 0 0.255422 -1.534111 2.126518 8 1 0 0.039247 0.942532 2.375863 9 1 0 0.626014 2.387338 0.437966 10 1 0 2.929975 1.320082 0.008282 11 1 0 3.170615 -0.911663 -0.368585 12 1 0 1.098982 -2.438867 -0.041875 13 1 0 2.047457 -0.869440 -1.724448 14 1 0 1.959205 1.428282 -1.460237 15 6 0 -2.408662 -0.109954 0.320910 16 6 0 -0.623636 -0.592427 -1.046909 17 6 0 -0.638566 0.795559 -0.856649 18 1 0 -2.245622 -0.228516 1.399958 19 1 0 -0.196660 -1.236093 -1.786755 20 1 0 -0.396419 1.586318 -1.548642 21 1 0 -3.451018 -0.123846 -0.021679 22 8 0 -1.808506 1.132193 -0.119351 23 8 0 -1.694873 -1.180601 -0.367079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9544903 1.0766993 0.9897944 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 381.9098084592 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.013904 -0.001063 0.006210 Ang= 1.75 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) = -0.562054381817E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9999 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 -0.001721772 0.002428711 -0.001401353 2 6 -0.000018625 -0.001676191 -0.001034688 3 6 -0.002139480 -0.000879396 0.002711472 4 6 -0.000282221 -0.000167941 -0.000044530 5 6 -0.000070286 0.000505536 0.000129956 6 6 0.001240460 -0.001132640 0.000812063 7 1 0.000056227 -0.000008199 -0.000070679 8 1 0.000341801 0.000019897 -0.000136540 9 1 -0.000013100 -0.000204701 0.000162024 10 1 -0.000025813 -0.000025001 -0.000122504 11 1 0.000052798 -0.000058971 0.000198368 12 1 0.000034184 -0.000366139 0.000317495 13 1 -0.000067500 0.000015679 -0.000006209 14 1 0.000079259 -0.000066974 -0.000035655 15 6 -0.000143889 0.000251237 -0.000357339 16 6 -0.000090279 -0.000909685 0.000165348 17 6 0.002454763 0.002752468 -0.001268014 18 1 0.000054172 -0.000042660 -0.000004610 19 1 0.000519261 -0.000387580 0.000163697 20 1 -0.000427404 0.000086490 -0.000192926 21 1 0.000039289 0.000003074 0.000218162 22 8 -0.000123400 0.000047018 0.000130227 23 8 0.000251556 -0.000184031 -0.000333763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752468 RMS 0.000843225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529494 RMS 0.000359198 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07375 0.00208 0.00460 0.00558 0.00976 Eigenvalues --- 0.01143 0.01489 0.01725 0.01777 0.02332 Eigenvalues --- 0.02402 0.02596 0.02911 0.03036 0.03149 Eigenvalues --- 0.03452 0.03670 0.03989 0.04276 0.04606 Eigenvalues --- 0.04910 0.05435 0.05903 0.06442 0.06503 Eigenvalues --- 0.06873 0.06962 0.07401 0.07729 0.08504 Eigenvalues --- 0.08950 0.09007 0.09354 0.10187 0.10292 Eigenvalues --- 0.10775 0.10964 0.12974 0.15268 0.20945 Eigenvalues --- 0.24511 0.24704 0.24767 0.25303 0.25744 Eigenvalues --- 0.25747 0.26326 0.26371 0.26659 0.26940 Eigenvalues --- 0.27115 0.27620 0.31128 0.31803 0.33741 Eigenvalues --- 0.34202 0.36227 0.36765 0.39490 0.44163 Eigenvalues --- 0.46574 0.52531 0.58132 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D71 1 0.57132 0.51762 0.19595 -0.15086 0.14599 D79 R21 D82 D44 R4 1 -0.14526 -0.13932 0.12987 0.12269 -0.12027 RFO step: Lambda0=5.941947793D-05 Lambda=-3.95824544D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02474501 RMS(Int)= 0.00036284 Iteration 2 RMS(Cart)= 0.00043133 RMS(Int)= 0.00012859 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66187 0.00134 0.00000 -0.00004 -0.00004 2.66183 R2 2.60988 -0.00198 0.00000 0.00196 0.00198 2.61186 R3 2.05491 -0.00004 0.00000 -0.00048 -0.00048 2.05443 R4 2.63812 -0.00129 0.00000 -0.00386 -0.00388 2.63423 R5 2.04914 0.00000 0.00000 0.00054 0.00054 2.04968 R6 2.86272 0.00015 0.00000 -0.00340 -0.00333 2.85939 R7 2.06501 0.00019 0.00000 -0.00296 -0.00296 2.06205 R8 3.79302 0.00253 0.00000 0.07398 0.07389 3.86691 R9 2.91268 0.00029 0.00000 0.00156 0.00186 2.91454 R10 2.10016 -0.00001 0.00000 0.00077 0.00077 2.10093 R11 2.08803 0.00006 0.00000 -0.00042 -0.00042 2.08761 R12 2.84539 -0.00012 0.00000 0.00275 0.00292 2.84831 R13 2.10061 -0.00002 0.00000 -0.00123 -0.00123 2.09938 R14 2.09135 0.00000 0.00000 0.00012 0.00012 2.09148 R15 2.05492 -0.00038 0.00000 0.00074 0.00074 2.05566 R16 4.36865 0.00055 0.00000 -0.10623 -0.10633 4.26231 R17 2.07439 -0.00002 0.00000 0.00000 0.00000 2.07439 R18 2.07359 -0.00001 0.00000 -0.00006 -0.00006 2.07354 R19 2.73648 -0.00017 0.00000 0.00274 0.00272 2.73920 R20 2.75739 -0.00040 0.00000 -0.00386 -0.00387 2.75352 R21 2.64759 -0.00131 0.00000 -0.00297 -0.00325 2.64434 R22 2.02120 -0.00053 0.00000 0.00101 0.00101 2.02221 R23 2.64269 -0.00005 0.00000 0.00722 0.00724 2.64993 R24 2.03774 0.00019 0.00000 -0.00291 -0.00291 2.03483 R25 2.68959 0.00003 0.00000 -0.00568 -0.00569 2.68390 A1 2.07200 0.00023 0.00000 -0.00222 -0.00216 2.06984 A2 2.09077 -0.00008 0.00000 0.00072 0.00065 2.09142 A3 2.10872 -0.00018 0.00000 -0.00042 -0.00049 2.10823 A4 2.05423 -0.00017 0.00000 -0.00070 -0.00065 2.05357 A5 2.10217 0.00007 0.00000 -0.00057 -0.00059 2.10158 A6 2.11015 0.00009 0.00000 0.00162 0.00159 2.11174 A7 2.07266 0.00008 0.00000 -0.00035 -0.00077 2.07189 A8 2.08088 0.00004 0.00000 0.00839 0.00821 2.08909 A9 1.76249 -0.00039 0.00000 -0.01666 -0.01653 1.74595 A10 2.00539 -0.00003 0.00000 0.00809 0.00815 2.01353 A11 1.71170 -0.00012 0.00000 -0.00878 -0.00885 1.70286 A12 1.70480 0.00036 0.00000 -0.00509 -0.00509 1.69971 A13 1.96940 -0.00023 0.00000 -0.00212 -0.00218 1.96722 A14 1.87314 0.00001 0.00000 -0.00146 -0.00147 1.87168 A15 1.94272 0.00011 0.00000 0.00173 0.00177 1.94449 A16 1.90541 0.00020 0.00000 -0.00127 -0.00132 1.90409 A17 1.92689 -0.00002 0.00000 0.00255 0.00262 1.92951 A18 1.84061 -0.00006 0.00000 0.00055 0.00054 1.84115 A19 1.97301 0.00008 0.00000 -0.00358 -0.00356 1.96945 A20 1.90685 -0.00009 0.00000 0.00131 0.00123 1.90807 A21 1.92637 0.00004 0.00000 -0.00092 -0.00086 1.92551 A22 1.88338 0.00000 0.00000 0.00337 0.00339 1.88676 A23 1.93390 -0.00009 0.00000 -0.00050 -0.00054 1.93337 A24 1.83445 0.00005 0.00000 0.00080 0.00081 1.83526 A25 2.12042 -0.00007 0.00000 -0.00261 -0.00312 2.11730 A26 2.10918 -0.00011 0.00000 -0.00506 -0.00515 2.10403 A27 1.62707 0.00024 0.00000 0.02375 0.02394 1.65101 A28 2.01611 0.00009 0.00000 -0.00117 -0.00110 2.01501 A29 1.59957 0.00033 0.00000 0.01542 0.01535 1.61492 A30 1.74269 -0.00028 0.00000 -0.00959 -0.00964 1.73306 A31 2.03378 -0.00014 0.00000 -0.00162 -0.00162 2.03216 A32 1.90705 0.00004 0.00000 -0.00245 -0.00247 1.90458 A33 1.88765 0.00008 0.00000 0.00284 0.00283 1.89047 A34 1.88561 0.00011 0.00000 0.00003 0.00007 1.88567 A35 1.88409 0.00014 0.00000 0.00100 0.00103 1.88512 A36 1.85804 -0.00025 0.00000 0.00040 0.00036 1.85840 A37 1.84666 -0.00016 0.00000 0.00269 0.00237 1.84903 A38 1.42495 0.00018 0.00000 0.02400 0.02422 1.44918 A39 1.76395 0.00009 0.00000 0.01571 0.01592 1.77987 A40 2.33835 -0.00006 0.00000 -0.00400 -0.00451 2.33384 A41 1.92036 0.00019 0.00000 -0.00317 -0.00321 1.91715 A42 1.97029 -0.00018 0.00000 -0.00801 -0.00852 1.96177 A43 1.91135 0.00030 0.00000 0.00148 0.00122 1.91258 A44 1.61742 -0.00020 0.00000 -0.01852 -0.01827 1.59915 A45 1.79133 -0.00017 0.00000 -0.01659 -0.01648 1.77486 A46 2.26133 -0.00005 0.00000 0.01131 0.01107 2.27239 A47 1.88959 0.00000 0.00000 0.00456 0.00463 1.89423 A48 1.92152 0.00009 0.00000 0.00577 0.00537 1.92689 A49 1.87056 0.00004 0.00000 -0.00046 -0.00052 1.87004 A50 1.87059 0.00002 0.00000 -0.00020 -0.00021 1.87038 D1 0.06196 -0.00034 0.00000 -0.03450 -0.03448 0.02748 D2 3.01031 -0.00040 0.00000 -0.03232 -0.03228 2.97802 D3 -2.91725 -0.00010 0.00000 -0.02123 -0.02123 -2.93849 D4 0.03109 -0.00016 0.00000 -0.01905 -0.01903 0.01206 D5 0.52737 0.00039 0.00000 0.02855 0.02848 0.55585 D6 -2.91795 0.00006 0.00000 -0.00658 -0.00655 -2.92450 D7 -1.11179 -0.00015 0.00000 -0.00402 -0.00403 -1.11582 D8 -2.77833 0.00016 0.00000 0.01525 0.01520 -2.76313 D9 0.05953 -0.00017 0.00000 -0.01988 -0.01983 0.03971 D10 1.86570 -0.00037 0.00000 -0.01733 -0.01731 1.84839 D11 -0.66714 0.00014 0.00000 0.00734 0.00740 -0.65974 D12 3.01522 -0.00002 0.00000 -0.02735 -0.02737 2.98785 D13 1.17672 -0.00022 0.00000 -0.01368 -0.01360 1.16312 D14 2.66863 0.00021 0.00000 0.00540 0.00544 2.67407 D15 0.06781 0.00005 0.00000 -0.02929 -0.02933 0.03848 D16 -1.77070 -0.00016 0.00000 -0.01561 -0.01556 -1.78626 D17 0.66037 -0.00006 0.00000 0.02545 0.02538 0.68575 D18 -1.43938 -0.00017 0.00000 0.02929 0.02931 -1.41007 D19 2.83805 -0.00017 0.00000 0.02857 0.02858 2.86663 D20 -2.99941 0.00012 0.00000 0.05892 0.05886 -2.94055 D21 1.18403 0.00000 0.00000 0.06277 0.06279 1.24682 D22 -0.82173 0.00001 0.00000 0.06204 0.06206 -0.75968 D23 -1.21232 0.00046 0.00000 0.05072 0.05056 -1.16176 D24 2.97112 0.00035 0.00000 0.05457 0.05449 3.02561 D25 0.96536 0.00035 0.00000 0.05384 0.05376 1.01912 D26 -0.97812 0.00014 0.00000 0.02151 0.02135 -0.95677 D27 2.96859 0.00019 0.00000 0.01800 0.01801 2.98660 D28 1.02636 0.00018 0.00000 0.01910 0.01901 1.04538 D29 1.14242 0.00008 0.00000 0.01363 0.01336 1.15579 D30 -1.19405 0.00013 0.00000 0.01012 0.01003 -1.18402 D31 -3.13628 0.00011 0.00000 0.01122 0.01103 -3.12525 D32 -3.10519 0.00009 0.00000 0.01889 0.01873 -3.08646 D33 0.84152 0.00015 0.00000 0.01538 0.01539 0.85691 D34 -1.10071 0.00013 0.00000 0.01649 0.01639 -1.08431 D35 -0.09960 0.00010 0.00000 -0.02822 -0.02818 -0.12778 D36 -2.19697 0.00011 0.00000 -0.03107 -0.03100 -2.22798 D37 2.07736 0.00007 0.00000 -0.03227 -0.03219 2.04516 D38 1.98155 0.00010 0.00000 -0.03226 -0.03228 1.94927 D39 -0.11582 0.00011 0.00000 -0.03511 -0.03511 -0.15093 D40 -2.12468 0.00008 0.00000 -0.03631 -0.03630 -2.16098 D41 -2.28589 0.00014 0.00000 -0.03090 -0.03092 -2.31680 D42 1.89993 0.00014 0.00000 -0.03374 -0.03374 1.86619 D43 -0.10893 0.00011 0.00000 -0.03494 -0.03493 -0.14386 D44 -0.47699 -0.00022 0.00000 0.00532 0.00541 -0.47158 D45 2.95311 0.00012 0.00000 0.03932 0.03940 2.99251 D46 1.17753 0.00026 0.00000 0.04256 0.04272 1.22025 D47 1.63375 -0.00028 0.00000 0.00703 0.00703 1.64078 D48 -1.21934 0.00007 0.00000 0.04102 0.04103 -1.17831 D49 -2.99492 0.00020 0.00000 0.04426 0.04435 -2.95057 D50 -2.64984 -0.00026 0.00000 0.00963 0.00963 -2.64022 D51 0.78025 0.00008 0.00000 0.04362 0.04363 0.82388 D52 -0.99533 0.00022 0.00000 0.04686 0.04694 -0.94838 D53 1.02611 0.00005 0.00000 0.01592 0.01617 1.04227 D54 -2.92779 0.00003 0.00000 0.01795 0.01807 -2.90972 D55 -0.97600 -0.00014 0.00000 0.01215 0.01236 -0.96364 D56 -1.09745 0.00008 0.00000 0.01561 0.01570 -1.08175 D57 1.23184 0.00005 0.00000 0.01764 0.01760 1.24944 D58 -3.09955 -0.00011 0.00000 0.01185 0.01189 -3.08766 D59 -3.12647 -0.00005 0.00000 0.01473 0.01485 -3.11163 D60 -0.79719 -0.00008 0.00000 0.01676 0.01675 -0.78044 D61 1.15460 -0.00024 0.00000 0.01096 0.01104 1.16565 D62 1.86804 -0.00001 0.00000 0.00660 0.00661 1.87465 D63 -2.18653 -0.00008 0.00000 0.00292 0.00294 -2.18360 D64 -0.16663 0.00002 0.00000 0.00429 0.00435 -0.16228 D65 -1.92808 0.00010 0.00000 0.00444 0.00442 -1.92366 D66 2.14044 0.00013 0.00000 0.00393 0.00391 2.14435 D67 0.11951 0.00005 0.00000 0.00322 0.00315 0.12266 D68 -0.03070 -0.00006 0.00000 -0.02171 -0.02177 -0.05246 D69 1.90508 -0.00009 0.00000 -0.03959 -0.03982 1.86526 D70 -1.97122 0.00000 0.00000 -0.00535 -0.00545 -1.97666 D71 -1.66480 -0.00014 0.00000 -0.05735 -0.05719 -1.72199 D72 0.27098 -0.00017 0.00000 -0.07523 -0.07525 0.19573 D73 2.67787 -0.00008 0.00000 -0.04099 -0.04087 2.63699 D74 1.86112 0.00004 0.00000 -0.00378 -0.00376 1.85737 D75 -2.48629 0.00001 0.00000 -0.02166 -0.02181 -2.50810 D76 -0.07940 0.00010 0.00000 0.01258 0.01256 -0.06683 D77 1.91967 -0.00018 0.00000 -0.00073 -0.00091 1.91876 D78 -0.02659 -0.00010 0.00000 -0.00999 -0.00992 -0.03651 D79 -2.87096 0.00003 0.00000 0.03073 0.03063 -2.84033 D80 -1.86703 -0.00030 0.00000 -0.00585 -0.00568 -1.87271 D81 0.15320 -0.00005 0.00000 -0.01019 -0.01024 0.14297 D82 2.71208 -0.00003 0.00000 0.01955 0.01953 2.73161 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.093601 0.001800 NO RMS Displacement 0.024737 0.001200 NO Predicted change in Energy=-1.857527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965553 2.814962 -0.025999 2 6 0 -2.956065 1.406419 -0.028579 3 6 0 -3.245279 0.759512 -1.229011 4 6 0 -4.308140 1.345330 -2.132718 5 6 0 -4.262428 2.886079 -2.184822 6 6 0 -3.290846 3.476397 -1.195183 7 1 0 -2.564774 3.356889 0.826998 8 1 0 -2.561469 0.858454 0.820232 9 1 0 -3.107460 -0.320039 -1.308183 10 1 0 -5.294426 1.024032 -1.732681 11 1 0 -5.272230 3.291609 -1.961114 12 1 0 -3.116064 4.545647 -1.292580 13 1 0 -4.033831 3.229352 -3.211871 14 1 0 -4.250340 0.920952 -3.151032 15 6 0 0.118777 1.896760 -0.925823 16 6 0 -1.504892 2.709515 -2.339573 17 6 0 -1.615482 1.314574 -2.334876 18 1 0 -0.120573 1.894297 0.145481 19 1 0 -1.787693 3.471498 -3.035662 20 1 0 -1.883393 0.635962 -3.126824 21 1 0 1.183146 1.851564 -1.188644 22 8 0 -0.549075 0.779817 -1.564199 23 8 0 -0.440335 3.105421 -1.517155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408577 0.000000 3 C 2.397991 1.393977 0.000000 4 C 2.898383 2.501847 1.513123 0.000000 5 C 2.519417 2.923245 2.543709 1.542308 0.000000 6 C 1.382137 2.399553 2.717478 2.540730 1.507260 7 H 1.087158 2.165515 3.381809 3.980656 3.489234 8 H 2.169636 1.084644 2.162588 3.465231 4.004358 9 H 3.390040 2.154290 1.091189 2.212452 3.518756 10 H 3.397623 2.918581 2.126654 1.111765 2.176389 11 H 3.048380 3.557141 3.325059 2.178742 1.110945 12 H 2.149919 3.387927 3.788873 3.516946 2.205541 13 H 3.385663 3.823350 3.263994 2.188460 1.106761 14 H 3.873473 3.414754 2.174943 1.104718 2.189848 15 C 3.341537 3.240391 3.564005 4.621501 4.664631 16 C 2.738116 3.024013 2.839860 3.124419 2.767513 17 C 3.066720 2.669196 2.046282 2.700412 3.081958 18 H 2.995154 2.882419 3.597326 4.798675 4.854782 19 H 3.297949 3.830429 3.569791 3.418853 2.681596 20 H 3.941349 3.367989 2.339164 2.714930 3.407374 21 H 4.414928 4.321686 4.561267 5.594799 5.631773 22 O 3.513865 2.923074 2.717035 3.843643 4.313989 23 O 2.946972 3.381030 3.667973 4.293805 3.886166 6 7 8 9 10 6 C 0.000000 7 H 2.151902 0.000000 8 H 3.383419 2.498447 0.000000 9 H 3.802543 4.286410 2.493412 0.000000 10 H 3.212060 4.409669 3.743505 2.601835 0.000000 11 H 2.132295 3.886921 4.583051 4.261050 2.279161 12 H 1.087810 2.491923 4.285668 4.865719 4.164219 13 H 2.163351 4.299634 4.903760 4.132840 2.939479 14 H 3.358017 4.959804 4.315917 2.498465 1.764217 15 C 3.767404 3.522187 3.363110 3.933065 5.542151 16 C 2.255519 3.401414 3.811451 3.579133 4.191627 17 C 2.962975 3.881966 3.325304 2.439684 3.739209 18 H 3.788278 2.928782 2.736099 3.992232 5.572576 19 H 2.376311 3.941717 4.721721 4.370552 4.470461 20 H 3.712173 4.847725 4.011053 2.391596 3.705317 21 H 4.759909 4.513948 4.363943 4.810348 6.552841 22 O 3.863292 4.052427 3.121126 2.796527 4.754617 23 O 2.892525 3.173568 3.874462 4.346378 5.285908 11 12 13 14 15 11 H 0.000000 12 H 2.582364 0.000000 13 H 1.761221 2.501720 0.000000 14 H 2.842565 4.228338 2.319329 0.000000 15 C 5.663955 4.197059 4.924019 4.999295 0.000000 16 C 3.830783 2.657715 2.725191 3.375635 2.301208 17 C 4.173748 3.711867 3.206853 2.786311 2.309118 18 H 5.738449 4.250958 5.326140 5.373024 1.097719 19 H 3.650892 2.440635 2.266014 3.547284 3.250515 20 H 4.460443 4.491053 3.370057 2.384165 3.231517 21 H 6.659003 5.074652 5.762690 5.851477 1.097269 22 O 5.364218 4.565598 4.567118 4.029557 1.449521 23 O 4.855819 3.047000 3.975001 4.685894 1.457100 16 17 18 19 20 16 C 0.000000 17 C 1.399326 0.000000 18 H 2.959124 2.953473 0.000000 19 H 1.070109 2.274440 3.922566 0.000000 20 H 2.250033 1.076788 3.924146 2.838614 0.000000 21 H 3.047338 3.071567 1.865851 3.855068 3.825950 22 O 2.288783 1.420258 2.085350 3.308251 2.059830 23 O 1.402282 2.292765 2.081689 2.062826 3.282023 21 22 23 21 H 0.000000 22 O 2.071297 0.000000 23 O 2.077443 2.328620 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 0.661512 -0.827881 1.396131 2 6 0 0.546819 0.572579 1.494347 3 6 0 0.874100 1.329114 0.370196 4 6 0 2.041277 0.890071 -0.486823 5 6 0 2.114984 -0.641455 -0.653290 6 6 0 1.120326 -1.372535 0.211586 7 1 0 0.240916 -1.460763 2.173609 8 1 0 0.051088 1.024441 2.346711 9 1 0 0.662033 2.399432 0.358433 10 1 0 2.968719 1.246789 0.011798 11 1 0 3.133165 -0.992321 -0.380527 12 1 0 1.033701 -2.440524 0.023902 13 1 0 1.988711 -0.918994 -1.717220 14 1 0 2.026752 1.387157 -1.473280 15 6 0 -2.408532 -0.058106 0.324615 16 6 0 -0.629221 -0.644510 -1.011702 17 6 0 -0.624013 0.750160 -0.897770 18 1 0 -2.249300 -0.122220 1.408829 19 1 0 -0.239854 -1.328808 -1.736452 20 1 0 -0.350265 1.505064 -1.615165 21 1 0 -3.451134 -0.066359 -0.017310 22 8 0 -1.781131 1.148495 -0.176979 23 8 0 -1.718625 -1.175685 -0.306403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550422 1.0792067 0.9919824 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 382.0568225440 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.017961 -0.000246 0.007829 Ang= 2.25 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) = -0.582993505225E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 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 -0.000650227 0.001091097 -0.000036981 2 6 -0.000183293 -0.001216768 -0.000964247 3 6 -0.001236668 -0.000204603 0.001897197 4 6 -0.000255449 0.000141012 -0.000013570 5 6 0.000164568 -0.000101303 -0.000139382 6 6 -0.000075340 -0.000057748 0.000230537 7 1 0.000069681 0.000007640 0.000010982 8 1 0.000264505 0.000024331 -0.000106399 9 1 -0.000208574 -0.000197977 0.000205346 10 1 -0.000047361 -0.000081907 -0.000280987 11 1 0.000061325 -0.000098613 0.000332875 12 1 0.000053202 -0.000124349 0.000110364 13 1 -0.000266565 0.000073039 -0.000019873 14 1 0.000245337 0.000122339 -0.000034235 15 6 -0.000036595 -0.000092684 -0.000148743 16 6 -0.000326409 -0.000209894 0.000369637 17 6 0.002260740 0.001025239 -0.001130694 18 1 -0.000001909 0.000002323 0.000000617 19 1 0.000476657 -0.000287496 -0.000321982 20 1 -0.000691375 0.000145903 -0.000057982 21 1 0.000037273 -0.000015418 0.000132454 22 8 0.000247229 0.000131794 0.000316320 23 8 0.000099250 -0.000075957 -0.000351257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260740 RMS 0.000525490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001668694 RMS 0.000213845 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07386 0.00231 0.00458 0.00566 0.00958 Eigenvalues --- 0.01138 0.01505 0.01724 0.01778 0.02329 Eigenvalues --- 0.02416 0.02600 0.02918 0.03036 0.03149 Eigenvalues --- 0.03455 0.03677 0.03999 0.04298 0.04604 Eigenvalues --- 0.04901 0.05450 0.05904 0.06442 0.06504 Eigenvalues --- 0.06871 0.06962 0.07401 0.07729 0.08502 Eigenvalues --- 0.08947 0.09004 0.09355 0.10194 0.10292 Eigenvalues --- 0.10776 0.10962 0.12974 0.15267 0.20955 Eigenvalues --- 0.24512 0.24698 0.24768 0.25303 0.25743 Eigenvalues --- 0.25747 0.26326 0.26371 0.26659 0.26939 Eigenvalues --- 0.27116 0.27621 0.31119 0.31804 0.33727 Eigenvalues --- 0.34200 0.36227 0.36765 0.39501 0.44173 Eigenvalues --- 0.46569 0.52533 0.58145 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 0.55295 0.53244 0.18852 -0.15589 -0.14087 R21 D71 D82 D44 R4 1 -0.14011 0.13522 0.13286 0.12423 -0.12128 RFO step: Lambda0=2.806378386D-05 Lambda=-1.14714281D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00833901 RMS(Int)= 0.00007131 Iteration 2 RMS(Cart)= 0.00005625 RMS(Int)= 0.00004301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66183 0.00084 0.00000 -0.00122 -0.00121 2.66061 R2 2.61186 -0.00036 0.00000 0.00381 0.00381 2.61567 R3 2.05443 0.00004 0.00000 -0.00040 -0.00040 2.05403 R4 2.63423 -0.00098 0.00000 -0.00194 -0.00194 2.63230 R5 2.04968 0.00000 0.00000 0.00057 0.00057 2.05025 R6 2.85939 0.00019 0.00000 -0.00147 -0.00145 2.85794 R7 2.06205 0.00015 0.00000 -0.00112 -0.00112 2.06093 R8 3.86691 0.00167 0.00000 0.03708 0.03706 3.90398 R9 2.91454 -0.00010 0.00000 -0.00083 -0.00077 2.91377 R10 2.10093 -0.00004 0.00000 0.00003 0.00003 2.10096 R11 2.08761 0.00000 0.00000 0.00005 0.00005 2.08766 R12 2.84831 -0.00001 0.00000 0.00130 0.00133 2.84964 R13 2.09938 -0.00002 0.00000 0.00001 0.00001 2.09939 R14 2.09148 -0.00001 0.00000 -0.00025 -0.00025 2.09123 R15 2.05566 -0.00012 0.00000 0.00035 0.00035 2.05602 R16 4.26231 0.00080 0.00000 -0.05481 -0.05483 4.20748 R17 2.07439 0.00000 0.00000 0.00004 0.00004 2.07443 R18 2.07354 0.00001 0.00000 -0.00001 -0.00001 2.07353 R19 2.73920 -0.00018 0.00000 0.00084 0.00081 2.74000 R20 2.75352 -0.00001 0.00000 -0.00167 -0.00170 2.75182 R21 2.64434 -0.00050 0.00000 0.00085 0.00082 2.64516 R22 2.02221 -0.00012 0.00000 0.00099 0.00099 2.02320 R23 2.64993 -0.00007 0.00000 0.00347 0.00349 2.65341 R24 2.03483 0.00012 0.00000 -0.00176 -0.00176 2.03307 R25 2.68390 0.00030 0.00000 -0.00324 -0.00323 2.68067 A1 2.06984 -0.00012 0.00000 -0.00273 -0.00270 2.06713 A2 2.09142 0.00006 0.00000 0.00184 0.00182 2.09324 A3 2.10823 0.00004 0.00000 0.00008 0.00006 2.10829 A4 2.05357 0.00008 0.00000 0.00121 0.00124 2.05481 A5 2.10158 -0.00004 0.00000 -0.00088 -0.00089 2.10069 A6 2.11174 -0.00004 0.00000 -0.00042 -0.00044 2.11130 A7 2.07189 0.00009 0.00000 0.00195 0.00186 2.07375 A8 2.08909 -0.00005 0.00000 0.00296 0.00293 2.09202 A9 1.74595 -0.00014 0.00000 -0.00870 -0.00865 1.73730 A10 2.01353 -0.00002 0.00000 0.00235 0.00235 2.01588 A11 1.70286 -0.00009 0.00000 -0.00589 -0.00590 1.69696 A12 1.69971 0.00018 0.00000 -0.00014 -0.00015 1.69956 A13 1.96722 -0.00006 0.00000 -0.00116 -0.00113 1.96609 A14 1.87168 0.00000 0.00000 0.00085 0.00084 1.87252 A15 1.94449 0.00008 0.00000 0.00026 0.00025 1.94474 A16 1.90409 0.00007 0.00000 0.00017 0.00015 1.90424 A17 1.92951 -0.00006 0.00000 0.00013 0.00013 1.92964 A18 1.84115 -0.00002 0.00000 -0.00017 -0.00016 1.84099 A19 1.96945 0.00013 0.00000 -0.00015 -0.00013 1.96932 A20 1.90807 -0.00010 0.00000 -0.00048 -0.00050 1.90757 A21 1.92551 0.00001 0.00000 0.00038 0.00038 1.92589 A22 1.88676 -0.00006 0.00000 -0.00079 -0.00080 1.88596 A23 1.93337 -0.00004 0.00000 0.00069 0.00068 1.93405 A24 1.83526 0.00004 0.00000 0.00035 0.00035 1.83561 A25 2.11730 -0.00010 0.00000 -0.00246 -0.00258 2.11472 A26 2.10403 0.00000 0.00000 -0.00157 -0.00159 2.10244 A27 1.65101 0.00011 0.00000 0.01077 0.01081 1.66182 A28 2.01501 0.00006 0.00000 -0.00085 -0.00084 2.01417 A29 1.61492 0.00012 0.00000 0.00872 0.00872 1.62364 A30 1.73306 -0.00012 0.00000 -0.00485 -0.00486 1.72820 A31 2.03216 -0.00007 0.00000 -0.00039 -0.00039 2.03177 A32 1.90458 0.00004 0.00000 -0.00106 -0.00105 1.90353 A33 1.89047 0.00000 0.00000 0.00096 0.00096 1.89143 A34 1.88567 0.00004 0.00000 -0.00008 -0.00007 1.88560 A35 1.88512 0.00010 0.00000 0.00046 0.00047 1.88559 A36 1.85840 -0.00012 0.00000 0.00017 0.00014 1.85854 A37 1.84903 -0.00011 0.00000 0.00468 0.00464 1.85367 A38 1.44918 0.00022 0.00000 0.01863 0.01873 1.46790 A39 1.77987 0.00013 0.00000 0.00675 0.00678 1.78666 A40 2.33384 -0.00012 0.00000 -0.00577 -0.00604 2.32780 A41 1.91715 0.00004 0.00000 -0.00287 -0.00293 1.91423 A42 1.96177 -0.00002 0.00000 -0.00391 -0.00416 1.95761 A43 1.91258 0.00009 0.00000 -0.00379 -0.00383 1.90874 A44 1.59915 -0.00018 0.00000 -0.01349 -0.01342 1.58573 A45 1.77486 -0.00002 0.00000 -0.00500 -0.00498 1.76988 A46 2.27239 -0.00009 0.00000 0.00535 0.00519 2.27758 A47 1.89423 -0.00001 0.00000 0.00267 0.00268 1.89690 A48 1.92689 0.00019 0.00000 0.00687 0.00673 1.93363 A49 1.87004 0.00000 0.00000 -0.00014 -0.00013 1.86991 A50 1.87038 0.00008 0.00000 0.00056 0.00059 1.87097 D1 0.02748 -0.00014 0.00000 -0.01398 -0.01398 0.01350 D2 2.97802 -0.00017 0.00000 -0.01453 -0.01452 2.96350 D3 -2.93849 -0.00006 0.00000 -0.00883 -0.00883 -2.94732 D4 0.01206 -0.00009 0.00000 -0.00938 -0.00938 0.00268 D5 0.55585 0.00010 0.00000 0.01344 0.01342 0.56927 D6 -2.92450 -0.00002 0.00000 -0.00382 -0.00383 -2.92833 D7 -1.11582 -0.00010 0.00000 -0.00316 -0.00317 -1.11899 D8 -2.76313 0.00002 0.00000 0.00841 0.00841 -2.75472 D9 0.03971 -0.00010 0.00000 -0.00884 -0.00884 0.03087 D10 1.84839 -0.00018 0.00000 -0.00818 -0.00818 1.84021 D11 -0.65974 0.00012 0.00000 0.00605 0.00607 -0.65367 D12 2.98785 0.00007 0.00000 -0.01033 -0.01033 2.97753 D13 1.16312 -0.00004 0.00000 -0.00562 -0.00561 1.15751 D14 2.67407 0.00015 0.00000 0.00666 0.00666 2.68074 D15 0.03848 0.00010 0.00000 -0.00972 -0.00973 0.02875 D16 -1.78626 -0.00001 0.00000 -0.00501 -0.00501 -1.79126 D17 0.68575 -0.00008 0.00000 0.00131 0.00130 0.68704 D18 -1.41007 -0.00012 0.00000 0.00122 0.00122 -1.40884 D19 2.86663 -0.00015 0.00000 0.00079 0.00080 2.86742 D20 -2.94055 -0.00004 0.00000 0.01717 0.01716 -2.92339 D21 1.24682 -0.00009 0.00000 0.01709 0.01709 1.26391 D22 -0.75968 -0.00011 0.00000 0.01666 0.01666 -0.74301 D23 -1.16176 0.00012 0.00000 0.01455 0.01452 -1.14724 D24 3.02561 0.00007 0.00000 0.01447 0.01445 3.04006 D25 1.01912 0.00005 0.00000 0.01404 0.01402 1.03314 D26 -0.95677 -0.00007 0.00000 0.00565 0.00562 -0.95115 D27 2.98660 0.00009 0.00000 0.00812 0.00809 2.99469 D28 1.04538 -0.00006 0.00000 0.00476 0.00475 1.05013 D29 1.15579 -0.00004 0.00000 0.00373 0.00371 1.15949 D30 -1.18402 0.00013 0.00000 0.00620 0.00618 -1.17785 D31 -3.12525 -0.00002 0.00000 0.00284 0.00284 -3.12241 D32 -3.08646 -0.00004 0.00000 0.00487 0.00485 -3.08161 D33 0.85691 0.00013 0.00000 0.00734 0.00732 0.86423 D34 -1.08431 -0.00002 0.00000 0.00398 0.00398 -1.08033 D35 -0.12778 0.00011 0.00000 -0.00078 -0.00078 -0.12856 D36 -2.22798 0.00017 0.00000 0.00067 0.00067 -2.22730 D37 2.04516 0.00017 0.00000 0.00031 0.00032 2.04548 D38 1.94927 0.00012 0.00000 -0.00032 -0.00032 1.94894 D39 -0.15093 0.00018 0.00000 0.00112 0.00112 -0.14980 D40 -2.16098 0.00017 0.00000 0.00077 0.00077 -2.16020 D41 -2.31680 0.00010 0.00000 -0.00035 -0.00036 -2.31716 D42 1.86619 0.00016 0.00000 0.00110 0.00109 1.86728 D43 -0.14386 0.00016 0.00000 0.00074 0.00074 -0.14312 D44 -0.47158 -0.00007 0.00000 -0.00570 -0.00569 -0.47727 D45 2.99251 0.00005 0.00000 0.01084 0.01085 3.00336 D46 1.22025 0.00012 0.00000 0.01206 0.01209 1.23234 D47 1.64078 -0.00016 0.00000 -0.00696 -0.00695 1.63383 D48 -1.17831 -0.00003 0.00000 0.00958 0.00959 -1.16873 D49 -2.95057 0.00004 0.00000 0.01081 0.01082 -2.93975 D50 -2.64022 -0.00016 0.00000 -0.00662 -0.00662 -2.64684 D51 0.82388 -0.00004 0.00000 0.00992 0.00992 0.83380 D52 -0.94838 0.00003 0.00000 0.01114 0.01115 -0.93723 D53 1.04227 -0.00003 0.00000 0.00513 0.00517 1.04744 D54 -2.90972 -0.00011 0.00000 0.00477 0.00483 -2.90490 D55 -0.96364 -0.00009 0.00000 0.00379 0.00384 -0.95980 D56 -1.08175 0.00005 0.00000 0.00546 0.00544 -1.07631 D57 1.24944 -0.00003 0.00000 0.00509 0.00510 1.25454 D58 -3.08766 -0.00001 0.00000 0.00412 0.00411 -3.08355 D59 -3.11163 -0.00002 0.00000 0.00518 0.00518 -3.10645 D60 -0.78044 -0.00010 0.00000 0.00481 0.00484 -0.77560 D61 1.16565 -0.00009 0.00000 0.00384 0.00384 1.16949 D62 1.87465 -0.00003 0.00000 0.00202 0.00202 1.87667 D63 -2.18360 -0.00006 0.00000 0.00076 0.00077 -2.18283 D64 -0.16228 0.00002 0.00000 0.00134 0.00135 -0.16093 D65 -1.92366 0.00008 0.00000 0.00484 0.00485 -1.91881 D66 2.14435 0.00011 0.00000 0.00440 0.00440 2.14874 D67 0.12266 0.00007 0.00000 0.00418 0.00418 0.12684 D68 -0.05246 0.00002 0.00000 -0.00586 -0.00586 -0.05832 D69 1.86526 -0.00022 0.00000 -0.02602 -0.02609 1.83917 D70 -1.97666 0.00001 0.00000 0.00049 0.00048 -1.97618 D71 -1.72199 -0.00014 0.00000 -0.03502 -0.03494 -1.75693 D72 0.19573 -0.00037 0.00000 -0.05518 -0.05517 0.14056 D73 2.63699 -0.00015 0.00000 -0.02868 -0.02860 2.60840 D74 1.85737 0.00014 0.00000 0.00291 0.00291 1.86027 D75 -2.50810 -0.00010 0.00000 -0.01725 -0.01732 -2.52542 D76 -0.06683 0.00012 0.00000 0.00925 0.00925 -0.05758 D77 1.91876 -0.00016 0.00000 -0.00099 -0.00102 1.91774 D78 -0.03651 -0.00012 0.00000 -0.00839 -0.00838 -0.04489 D79 -2.84033 0.00013 0.00000 0.02144 0.02146 -2.81887 D80 -1.87271 -0.00016 0.00000 -0.00079 -0.00076 -1.87347 D81 0.14297 -0.00007 0.00000 -0.00636 -0.00637 0.13659 D82 2.73161 0.00000 0.00000 0.01426 0.01429 2.74590 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.027049 0.001800 NO RMS Displacement 0.008333 0.001200 NO Predicted change in Energy=-4.420736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964047 2.810176 -0.026809 2 6 0 -2.957941 1.402253 -0.027251 3 6 0 -3.254569 0.753144 -1.223489 4 6 0 -4.314373 1.340699 -2.128371 5 6 0 -4.256306 2.880311 -2.189048 6 6 0 -3.278412 3.468334 -1.203197 7 1 0 -2.565537 3.354027 0.825757 8 1 0 -2.559437 0.855332 0.820795 9 1 0 -3.111330 -0.324821 -1.306431 10 1 0 -5.302621 1.029434 -1.725217 11 1 0 -5.262418 3.294738 -1.964990 12 1 0 -3.103586 4.537770 -1.300566 13 1 0 -4.027228 3.216433 -3.218210 14 1 0 -4.261488 0.910109 -3.144369 15 6 0 0.117343 1.900715 -0.925130 16 6 0 -1.510324 2.721488 -2.331647 17 6 0 -1.613178 1.325535 -2.339789 18 1 0 -0.122959 1.890148 0.145936 19 1 0 -1.776872 3.482496 -3.035971 20 1 0 -1.894096 0.650276 -3.128824 21 1 0 1.182036 1.857382 -1.186926 22 8 0 -0.549507 0.786998 -1.571113 23 8 0 -0.441571 3.112030 -1.508959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407936 0.000000 3 C 2.397463 1.392953 0.000000 4 C 2.898156 2.501680 1.512355 0.000000 5 C 2.519946 2.922973 2.541775 1.541900 0.000000 6 C 1.384155 2.398799 2.715370 2.540864 1.507962 7 H 1.086946 2.165877 3.382125 3.979798 3.488862 8 H 2.168769 1.084947 2.161654 3.465972 4.004879 9 H 3.389297 2.154673 1.090599 2.212885 3.516085 10 H 3.394785 2.918837 2.126637 1.111779 2.176157 11 H 3.045301 3.556254 3.322797 2.178015 1.110952 12 H 2.150932 3.387330 3.788420 3.517460 2.205750 13 H 3.388280 3.823198 3.262469 2.188282 1.106630 14 H 3.874634 3.414362 2.174466 1.104743 2.189602 15 C 3.336025 3.242225 3.574315 4.626177 4.656812 16 C 2.726437 3.024271 2.853907 3.132187 2.754265 17 C 3.062497 2.676212 2.065896 2.709499 3.070208 18 H 2.991333 2.881867 3.602094 4.800242 4.849446 19 H 3.304006 3.843791 3.594168 3.442375 2.688401 20 H 3.928417 3.364074 2.343452 2.708382 3.381755 21 H 4.409501 4.323355 4.572105 5.600339 5.623717 22 O 3.508294 2.926192 2.727517 3.845951 4.301646 23 O 2.941219 3.383919 3.682226 4.303473 3.881805 6 7 8 9 10 6 C 0.000000 7 H 2.153581 0.000000 8 H 3.382491 2.498707 0.000000 9 H 3.798236 4.286961 2.494481 0.000000 10 H 3.212189 4.404865 3.746672 2.609818 0.000000 11 H 2.132309 3.881360 4.584474 4.261700 2.278313 12 H 1.087997 2.492387 4.284463 4.862601 4.162271 13 H 2.164360 4.302225 4.903342 4.127257 2.939153 14 H 3.358437 4.960936 4.315380 2.495182 1.764140 15 C 3.750454 3.517892 3.362473 3.939889 5.547547 16 C 2.226503 3.388625 3.810652 3.590862 4.196704 17 C 2.942182 3.878460 3.332535 2.456820 3.751982 18 H 3.777263 2.927675 2.731795 3.993221 5.574132 19 H 2.369364 3.943531 4.731706 4.389504 4.490713 20 H 3.683181 4.837335 4.010513 2.398664 3.705660 21 H 4.742471 4.509450 4.362759 4.817601 6.559424 22 O 3.843416 4.049568 3.125013 2.805197 4.761787 23 O 2.875432 3.165547 3.873731 4.356670 5.292804 11 12 13 14 15 11 H 0.000000 12 H 2.578205 0.000000 13 H 1.761359 2.505275 0.000000 14 H 2.842402 4.230871 2.319366 0.000000 15 C 5.653887 4.179641 4.915973 5.008041 0.000000 16 C 3.813301 2.626879 2.713995 3.392715 2.302446 17 C 4.163555 3.690495 3.189789 2.798834 2.307985 18 H 5.730874 4.241038 5.321637 5.377174 1.097742 19 H 3.651203 2.425985 2.273346 3.578022 3.247419 20 H 4.437711 4.462959 3.338174 2.381659 3.235081 21 H 6.648486 5.056081 5.754091 5.861814 1.097263 22 O 5.353077 4.545856 4.550783 4.033496 1.449948 23 O 4.845813 3.026960 3.973584 4.702636 1.456202 16 17 18 19 20 16 C 0.000000 17 C 1.399761 0.000000 18 H 2.958770 2.952688 0.000000 19 H 1.070632 2.272431 3.923714 0.000000 20 H 2.252264 1.075856 3.924062 2.836165 0.000000 21 H 3.050552 3.070045 1.865638 3.849039 3.832840 22 O 2.289942 1.418549 2.084980 3.304231 2.062298 23 O 1.404126 2.292270 2.081630 2.062047 3.285426 21 22 23 21 H 0.000000 22 O 2.071609 0.000000 23 O 2.077005 2.328366 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 0.652184 -0.809057 1.406526 2 6 0 0.552248 0.592945 1.488297 3 6 0 0.893021 1.334029 0.359144 4 6 0 2.053971 0.872112 -0.492939 5 6 0 2.103380 -0.661146 -0.648293 6 6 0 1.096311 -1.370233 0.221740 7 1 0 0.228564 -1.429738 2.191863 8 1 0 0.056227 1.059009 2.333197 9 1 0 0.684774 2.404128 0.328697 10 1 0 2.986555 1.217758 0.003921 11 1 0 3.115446 -1.025814 -0.370891 12 1 0 1.000916 -2.440079 0.048343 13 1 0 1.974360 -0.944628 -1.710188 14 1 0 2.048153 1.362396 -1.482911 15 6 0 -2.407682 -0.037066 0.324716 16 6 0 -0.628869 -0.664135 -0.995839 17 6 0 -0.619019 0.733191 -0.913905 18 1 0 -2.248898 -0.079824 1.410072 19 1 0 -0.260549 -1.360769 -1.720611 20 1 0 -0.325888 1.473425 -1.637503 21 1 0 -3.450484 -0.043255 -0.016624 22 8 0 -1.770422 1.154714 -0.200555 23 8 0 -1.727384 -1.171769 -0.283700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554663 1.0805004 0.9931762 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 382.1354532092 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007361 0.000174 0.003570 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.589740018927E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9998 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 -0.000575313 0.000925492 -0.000281180 2 6 -0.000048519 -0.000852096 -0.000426119 3 6 -0.000601404 -0.000109031 0.000946049 4 6 -0.000164987 -0.000045488 0.000014834 5 6 -0.000140198 0.000203681 -0.000007644 6 6 0.000383517 -0.000252447 0.000175511 7 1 0.000025016 0.000001876 -0.000014936 8 1 0.000120307 0.000000455 -0.000039150 9 1 -0.000235050 -0.000170735 0.000219280 10 1 -0.000056952 -0.000122287 -0.000266055 11 1 0.000037270 -0.000067025 0.000278384 12 1 0.000037615 -0.000038934 0.000174634 13 1 -0.000254827 0.000098141 -0.000032264 14 1 0.000273956 0.000087015 -0.000036115 15 6 -0.000015012 -0.000006859 -0.000080089 16 6 -0.000506205 -0.000320515 0.000425468 17 6 0.001335102 0.000722471 -0.000522767 18 1 0.000005032 -0.000006924 0.000012869 19 1 0.000362110 -0.000239674 -0.000391482 20 1 -0.000326768 0.000077816 -0.000083717 21 1 0.000032979 -0.000004344 0.000105227 22 8 0.000103954 0.000010863 0.000074445 23 8 0.000208379 0.000108550 -0.000245182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335102 RMS 0.000340980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989726 RMS 0.000144194 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07313 0.00239 0.00457 0.00566 0.00913 Eigenvalues --- 0.01112 0.01441 0.01726 0.01780 0.02313 Eigenvalues --- 0.02414 0.02594 0.02908 0.03036 0.03149 Eigenvalues --- 0.03453 0.03678 0.04004 0.04307 0.04601 Eigenvalues --- 0.04882 0.05458 0.05905 0.06441 0.06504 Eigenvalues --- 0.06863 0.06962 0.07396 0.07718 0.08478 Eigenvalues --- 0.08937 0.08968 0.09355 0.10194 0.10291 Eigenvalues --- 0.10773 0.10934 0.12967 0.15274 0.20965 Eigenvalues --- 0.24512 0.24698 0.24769 0.25303 0.25743 Eigenvalues --- 0.25747 0.26327 0.26371 0.26659 0.26938 Eigenvalues --- 0.27115 0.27620 0.31116 0.31806 0.33727 Eigenvalues --- 0.34200 0.36228 0.36743 0.39505 0.44176 Eigenvalues --- 0.46546 0.52534 0.58148 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 0.55383 0.52591 0.17454 -0.16704 0.14137 R21 D79 D44 R4 D69 1 -0.14043 -0.13225 0.12328 -0.12218 -0.12110 RFO step: Lambda0=7.235622425D-06 Lambda=-1.02297578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00905227 RMS(Int)= 0.00011300 Iteration 2 RMS(Cart)= 0.00007840 RMS(Int)= 0.00007479 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 0.00066 0.00000 -0.00066 -0.00065 2.65997 R2 2.61567 -0.00047 0.00000 0.00256 0.00257 2.61824 R3 2.05403 0.00000 0.00000 -0.00050 -0.00050 2.05353 R4 2.63230 -0.00050 0.00000 -0.00295 -0.00295 2.62935 R5 2.05025 0.00001 0.00000 0.00065 0.00065 2.05090 R6 2.85794 0.00014 0.00000 -0.00210 -0.00207 2.85586 R7 2.06093 0.00012 0.00000 -0.00159 -0.00159 2.05934 R8 3.90398 0.00099 0.00000 0.05405 0.05403 3.95800 R9 2.91377 0.00013 0.00000 0.00068 0.00075 2.91452 R10 2.10096 -0.00001 0.00000 0.00014 0.00014 2.10110 R11 2.08766 0.00001 0.00000 0.00010 0.00010 2.08776 R12 2.84964 0.00006 0.00000 0.00191 0.00194 2.85157 R13 2.09939 0.00000 0.00000 -0.00016 -0.00016 2.09923 R14 2.09123 0.00001 0.00000 -0.00024 -0.00024 2.09099 R15 2.05602 -0.00005 0.00000 0.00092 0.00092 2.05694 R16 4.20748 0.00048 0.00000 -0.06400 -0.06404 4.14345 R17 2.07443 0.00001 0.00000 0.00002 0.00002 2.07445 R18 2.07353 0.00001 0.00000 -0.00002 -0.00002 2.07350 R19 2.74000 -0.00002 0.00000 0.00185 0.00180 2.74180 R20 2.75182 0.00001 0.00000 -0.00197 -0.00203 2.74980 R21 2.64516 -0.00038 0.00000 -0.00093 -0.00096 2.64421 R22 2.02320 0.00000 0.00000 0.00178 0.00178 2.02499 R23 2.65341 0.00008 0.00000 0.00534 0.00537 2.65878 R24 2.03307 0.00010 0.00000 -0.00246 -0.00246 2.03061 R25 2.68067 0.00014 0.00000 -0.00490 -0.00489 2.67578 A1 2.06713 0.00002 0.00000 -0.00219 -0.00213 2.06500 A2 2.09324 0.00000 0.00000 0.00133 0.00130 2.09454 A3 2.10829 -0.00003 0.00000 0.00007 0.00004 2.10833 A4 2.05481 -0.00003 0.00000 0.00124 0.00130 2.05611 A5 2.10069 0.00002 0.00000 -0.00102 -0.00105 2.09964 A6 2.11130 0.00001 0.00000 -0.00006 -0.00009 2.11122 A7 2.07375 0.00004 0.00000 0.00344 0.00328 2.07703 A8 2.09202 -0.00003 0.00000 0.00372 0.00364 2.09565 A9 1.73730 -0.00011 0.00000 -0.01159 -0.01154 1.72576 A10 2.01588 -0.00002 0.00000 0.00319 0.00315 2.01903 A11 1.69696 -0.00002 0.00000 -0.00869 -0.00868 1.68828 A12 1.69956 0.00015 0.00000 -0.00144 -0.00144 1.69812 A13 1.96609 -0.00003 0.00000 -0.00027 -0.00022 1.96587 A14 1.87252 -0.00001 0.00000 0.00061 0.00060 1.87312 A15 1.94474 0.00003 0.00000 -0.00011 -0.00013 1.94461 A16 1.90424 0.00005 0.00000 -0.00028 -0.00031 1.90393 A17 1.92964 -0.00003 0.00000 0.00028 0.00028 1.92993 A18 1.84099 -0.00001 0.00000 -0.00023 -0.00022 1.84077 A19 1.96932 0.00003 0.00000 -0.00057 -0.00054 1.96878 A20 1.90757 -0.00001 0.00000 0.00015 0.00012 1.90769 A21 1.92589 0.00001 0.00000 -0.00009 -0.00008 1.92581 A22 1.88596 -0.00001 0.00000 -0.00060 -0.00061 1.88535 A23 1.93405 -0.00002 0.00000 0.00073 0.00072 1.93477 A24 1.83561 0.00001 0.00000 0.00044 0.00044 1.83605 A25 2.11472 -0.00005 0.00000 -0.00370 -0.00389 2.11083 A26 2.10244 -0.00002 0.00000 -0.00244 -0.00248 2.09996 A27 1.66182 0.00006 0.00000 0.01335 0.01341 1.67523 A28 2.01417 0.00002 0.00000 -0.00059 -0.00059 2.01358 A29 1.62364 0.00012 0.00000 0.01140 0.01141 1.63506 A30 1.72820 -0.00004 0.00000 -0.00548 -0.00549 1.72270 A31 2.03177 -0.00006 0.00000 -0.00014 -0.00014 2.03163 A32 1.90353 0.00003 0.00000 -0.00173 -0.00172 1.90181 A33 1.89143 0.00002 0.00000 0.00162 0.00163 1.89306 A34 1.88560 0.00003 0.00000 -0.00023 -0.00021 1.88539 A35 1.88559 0.00005 0.00000 0.00032 0.00033 1.88592 A36 1.85854 -0.00008 0.00000 0.00020 0.00015 1.85869 A37 1.85367 -0.00004 0.00000 0.00787 0.00783 1.86150 A38 1.46790 0.00020 0.00000 0.02468 0.02485 1.49275 A39 1.78666 0.00005 0.00000 0.00521 0.00525 1.79191 A40 2.32780 -0.00014 0.00000 -0.00819 -0.00868 2.31913 A41 1.91423 0.00006 0.00000 -0.00356 -0.00364 1.91058 A42 1.95761 -0.00002 0.00000 -0.00571 -0.00608 1.95153 A43 1.90874 0.00007 0.00000 -0.00681 -0.00687 1.90187 A44 1.58573 -0.00009 0.00000 -0.01990 -0.01977 1.56596 A45 1.76988 -0.00001 0.00000 -0.00524 -0.00520 1.76467 A46 2.27758 -0.00008 0.00000 0.00909 0.00877 2.28636 A47 1.89690 0.00001 0.00000 0.00442 0.00438 1.90128 A48 1.93363 0.00009 0.00000 0.00717 0.00689 1.94052 A49 1.86991 0.00001 0.00000 -0.00051 -0.00049 1.86942 A50 1.87097 -0.00001 0.00000 0.00017 0.00022 1.87118 D1 0.01350 -0.00006 0.00000 -0.01368 -0.01368 -0.00018 D2 2.96350 -0.00009 0.00000 -0.01276 -0.01275 2.95075 D3 -2.94732 -0.00001 0.00000 -0.00884 -0.00885 -2.95617 D4 0.00268 -0.00004 0.00000 -0.00792 -0.00792 -0.00524 D5 0.56927 0.00012 0.00000 0.01563 0.01561 0.58488 D6 -2.92833 -0.00004 0.00000 -0.00680 -0.00680 -2.93513 D7 -1.11899 -0.00005 0.00000 -0.00549 -0.00549 -1.12448 D8 -2.75472 0.00008 0.00000 0.01088 0.01087 -2.74385 D9 0.03087 -0.00008 0.00000 -0.01155 -0.01153 0.01933 D10 1.84021 -0.00010 0.00000 -0.01023 -0.01023 1.82998 D11 -0.65367 0.00003 0.00000 0.00851 0.00853 -0.64514 D12 2.97753 0.00005 0.00000 -0.01565 -0.01565 2.96187 D13 1.15751 -0.00005 0.00000 -0.00775 -0.00773 1.14978 D14 2.68074 0.00005 0.00000 0.00769 0.00770 2.68844 D15 0.02875 0.00008 0.00000 -0.01647 -0.01648 0.01227 D16 -1.79126 -0.00003 0.00000 -0.00857 -0.00856 -1.79983 D17 0.68704 -0.00007 0.00000 -0.00670 -0.00672 0.68032 D18 -1.40884 -0.00011 0.00000 -0.00659 -0.00660 -1.41544 D19 2.86742 -0.00010 0.00000 -0.00662 -0.00662 2.86081 D20 -2.92339 -0.00010 0.00000 0.01657 0.01656 -2.90683 D21 1.26391 -0.00014 0.00000 0.01668 0.01668 1.28059 D22 -0.74301 -0.00013 0.00000 0.01665 0.01666 -0.72635 D23 -1.14724 0.00006 0.00000 0.01121 0.01117 -1.13607 D24 3.04006 0.00002 0.00000 0.01132 0.01129 3.05135 D25 1.03314 0.00002 0.00000 0.01129 0.01127 1.04441 D26 -0.95115 -0.00006 0.00000 0.00127 0.00126 -0.94990 D27 2.99469 0.00006 0.00000 0.00354 0.00346 2.99815 D28 1.05013 -0.00002 0.00000 0.00112 0.00112 1.05124 D29 1.15949 -0.00005 0.00000 -0.00039 -0.00037 1.15912 D30 -1.17785 0.00006 0.00000 0.00188 0.00184 -1.17601 D31 -3.12241 -0.00001 0.00000 -0.00053 -0.00051 -3.12293 D32 -3.08161 -0.00004 0.00000 0.00077 0.00078 -3.08083 D33 0.86423 0.00007 0.00000 0.00304 0.00299 0.86722 D34 -1.08033 0.00000 0.00000 0.00063 0.00064 -1.07970 D35 -0.12856 0.00014 0.00000 0.00914 0.00913 -0.11942 D36 -2.22730 0.00014 0.00000 0.01016 0.01017 -2.21713 D37 2.04548 0.00014 0.00000 0.00960 0.00962 2.05510 D38 1.94894 0.00014 0.00000 0.00955 0.00954 1.95848 D39 -0.14980 0.00014 0.00000 0.01057 0.01058 -0.13923 D40 -2.16020 0.00014 0.00000 0.01001 0.01002 -2.15018 D41 -2.31716 0.00014 0.00000 0.00927 0.00925 -2.30791 D42 1.86728 0.00015 0.00000 0.01030 0.01029 1.87757 D43 -0.14312 0.00014 0.00000 0.00974 0.00973 -0.13339 D44 -0.47727 -0.00016 0.00000 -0.01324 -0.01322 -0.49049 D45 3.00336 0.00001 0.00000 0.00844 0.00846 3.01183 D46 1.23234 -0.00002 0.00000 0.00900 0.00903 1.24137 D47 1.63383 -0.00016 0.00000 -0.01383 -0.01382 1.62001 D48 -1.16873 0.00000 0.00000 0.00786 0.00786 -1.16086 D49 -2.93975 -0.00002 0.00000 0.00842 0.00843 -2.93132 D50 -2.64684 -0.00017 0.00000 -0.01326 -0.01326 -2.66010 D51 0.83380 -0.00001 0.00000 0.00843 0.00843 0.84222 D52 -0.93723 -0.00003 0.00000 0.00899 0.00899 -0.92824 D53 1.04744 -0.00004 0.00000 0.00088 0.00090 1.04834 D54 -2.90490 -0.00012 0.00000 0.00081 0.00094 -2.90396 D55 -0.95980 -0.00011 0.00000 -0.00035 -0.00030 -0.96011 D56 -1.07631 -0.00001 0.00000 0.00145 0.00138 -1.07493 D57 1.25454 -0.00010 0.00000 0.00137 0.00142 1.25596 D58 -3.08355 -0.00008 0.00000 0.00021 0.00018 -3.08338 D59 -3.10645 -0.00005 0.00000 0.00048 0.00045 -3.10600 D60 -0.77560 -0.00014 0.00000 0.00041 0.00049 -0.77511 D61 1.16949 -0.00013 0.00000 -0.00075 -0.00075 1.16874 D62 1.87667 -0.00002 0.00000 0.00469 0.00468 1.88135 D63 -2.18283 -0.00005 0.00000 0.00320 0.00321 -2.17962 D64 -0.16093 -0.00002 0.00000 0.00356 0.00356 -0.15737 D65 -1.91881 0.00006 0.00000 0.00644 0.00645 -1.91236 D66 2.14874 0.00009 0.00000 0.00534 0.00533 2.15408 D67 0.12684 0.00007 0.00000 0.00534 0.00534 0.13218 D68 -0.05832 0.00005 0.00000 -0.00061 -0.00060 -0.05893 D69 1.83917 -0.00006 0.00000 -0.03084 -0.03098 1.80819 D70 -1.97618 0.00002 0.00000 0.00663 0.00664 -1.96953 D71 -1.75693 -0.00014 0.00000 -0.04046 -0.04030 -1.79724 D72 0.14056 -0.00025 0.00000 -0.07069 -0.07068 0.06989 D73 2.60840 -0.00018 0.00000 -0.03322 -0.03305 2.57534 D74 1.86027 0.00012 0.00000 0.00764 0.00763 1.86790 D75 -2.52542 0.00001 0.00000 -0.02260 -0.02274 -2.54816 D76 -0.05758 0.00008 0.00000 0.01488 0.01488 -0.04270 D77 1.91774 -0.00009 0.00000 -0.00260 -0.00264 1.91511 D78 -0.04489 -0.00010 0.00000 -0.01260 -0.01258 -0.05747 D79 -2.81887 0.00014 0.00000 0.02544 0.02548 -2.79339 D80 -1.87347 -0.00011 0.00000 -0.00273 -0.00268 -1.87616 D81 0.13659 -0.00003 0.00000 -0.01115 -0.01117 0.12542 D82 2.74590 -0.00003 0.00000 0.01947 0.01947 2.76537 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.035781 0.001800 NO RMS Displacement 0.009047 0.001200 NO Predicted change in Energy=-4.875491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960383 2.803112 -0.028602 2 6 0 -2.962945 1.395523 -0.025412 3 6 0 -3.269327 0.744316 -1.216225 4 6 0 -4.321088 1.336460 -2.125656 5 6 0 -4.250863 2.875771 -2.191012 6 6 0 -3.261443 3.458174 -1.211779 7 1 0 -2.561969 3.347796 0.823136 8 1 0 -2.563758 0.849147 0.823103 9 1 0 -3.120416 -0.331629 -1.304194 10 1 0 -5.313279 1.034452 -1.724943 11 1 0 -5.251823 3.299120 -1.961055 12 1 0 -3.084652 4.527891 -1.307963 13 1 0 -4.025781 3.207074 -3.222478 14 1 0 -4.268304 0.901941 -3.140040 15 6 0 0.116451 1.909647 -0.924402 16 6 0 -1.517552 2.732242 -2.325078 17 6 0 -1.607306 1.336013 -2.345141 18 1 0 -0.124867 1.892724 0.146362 19 1 0 -1.765212 3.489162 -3.042023 20 1 0 -1.903480 0.659795 -3.125957 21 1 0 1.181447 1.868544 -1.185271 22 8 0 -0.548490 0.796403 -1.575283 23 8 0 -0.443384 3.121327 -1.503903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407595 0.000000 3 C 2.396776 1.391394 0.000000 4 C 2.898313 2.501812 1.511257 0.000000 5 C 2.519252 2.922275 2.541008 1.542297 0.000000 6 C 1.385515 2.398145 2.713873 2.541591 1.508986 7 H 1.086680 2.166146 3.381932 3.979365 3.487156 8 H 2.168107 1.085290 2.160480 3.467111 4.004799 9 H 3.388118 2.154793 1.089757 2.213353 3.514508 10 H 3.397330 2.922815 2.126197 1.111856 2.176328 11 H 3.038272 3.550966 3.318446 2.178392 1.110867 12 H 2.151062 3.386957 3.789190 3.518895 2.206654 13 H 3.391032 3.825254 3.265341 2.188475 1.106502 14 H 3.873777 3.412989 2.173445 1.104793 2.190197 15 C 3.326807 3.248875 3.592583 4.632850 4.648776 16 C 2.713039 3.027283 2.872302 3.138119 2.740358 17 C 3.057703 2.687460 2.094485 2.722642 3.063168 18 H 2.983215 2.886417 3.614293 4.804140 4.842885 19 H 3.313579 3.862362 3.623546 3.465019 2.697949 20 H 3.912092 3.358146 2.349417 2.702463 3.360786 21 H 4.400688 4.329551 4.590669 5.607613 5.615693 22 O 3.498047 2.930980 2.744921 3.850593 4.290741 23 O 2.934801 3.393011 3.703903 4.313805 3.876765 6 7 8 9 10 6 C 0.000000 7 H 2.154606 0.000000 8 H 3.381498 2.498650 0.000000 9 H 3.793551 4.286673 2.495895 0.000000 10 H 3.216799 4.406130 3.753231 2.617604 0.000000 11 H 2.132680 3.871616 4.580349 4.261067 2.277772 12 H 1.088486 2.491466 4.283214 4.859652 4.164705 13 H 2.165681 4.304596 4.905513 4.125763 2.936077 14 H 3.356528 4.959894 4.314483 2.491921 1.764095 15 C 3.727021 3.506579 3.370750 3.955360 5.557769 16 C 2.192617 3.373569 3.814660 3.605368 4.201214 17 C 2.919631 3.872549 3.345087 2.480746 3.769591 18 H 3.759427 2.918000 2.737741 4.003146 5.581938 19 H 2.364205 3.948958 4.748322 4.410791 4.510996 20 H 3.652269 4.822271 4.008354 2.404720 3.705393 21 H 4.718782 4.498339 4.370275 4.833315 6.570268 22 O 3.818020 4.039322 3.133105 2.821480 4.773079 23 O 2.853114 3.155123 3.882492 4.373704 5.302809 11 12 13 14 15 11 H 0.000000 12 H 2.575469 0.000000 13 H 1.761487 2.509113 0.000000 14 H 2.846713 4.231436 2.319321 0.000000 15 C 5.641245 4.153237 4.911472 5.015037 0.000000 16 C 3.794555 2.591270 2.705921 3.403058 2.304022 17 C 4.157380 3.666929 3.181134 2.810906 2.306273 18 H 5.718814 4.221314 5.319185 5.380535 1.097751 19 H 3.655279 2.413885 2.285238 3.601221 3.243430 20 H 4.419778 4.434235 3.316943 2.377231 3.238687 21 H 6.635914 5.028596 5.749531 5.869858 1.097251 22 O 5.341700 4.519688 4.540500 4.036907 1.450898 23 O 4.833393 2.998851 3.974220 4.715149 1.455130 16 17 18 19 20 16 C 0.000000 17 C 1.399255 0.000000 18 H 2.958441 2.952142 0.000000 19 H 1.071576 2.268619 3.924939 0.000000 20 H 2.255080 1.074553 3.923220 2.833987 0.000000 21 H 3.054460 3.066926 1.865553 3.841449 3.839807 22 O 2.291014 1.415964 2.084572 3.298893 2.063795 23 O 1.406965 2.291232 2.081897 2.061151 3.289693 21 22 23 21 H 0.000000 22 O 2.072264 0.000000 23 O 2.076311 2.328393 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 0.639593 -0.781023 1.419865 2 6 0 0.562878 0.623233 1.479061 3 6 0 0.920513 1.341301 0.342201 4 6 0 2.068994 0.846107 -0.506135 5 6 0 2.090392 -0.690419 -0.637707 6 6 0 1.064696 -1.366751 0.238400 7 1 0 0.209736 -1.382839 2.216053 8 1 0 0.071238 1.109997 2.315245 9 1 0 0.718436 2.410668 0.285742 10 1 0 3.009873 1.182392 -0.018405 11 1 0 3.093511 -1.069829 -0.348177 12 1 0 0.955939 -2.439087 0.086517 13 1 0 1.962127 -0.987667 -1.695789 14 1 0 2.067996 1.321247 -1.503536 15 6 0 -2.406830 -0.013379 0.325481 16 6 0 -0.628943 -0.686118 -0.976464 17 6 0 -0.616469 0.712441 -0.934157 18 1 0 -2.247692 -0.030630 1.411499 19 1 0 -0.286195 -1.396719 -1.701615 20 1 0 -0.301099 1.436957 -1.662362 21 1 0 -3.449928 -0.017349 -0.014944 22 8 0 -1.758576 1.160967 -0.227495 23 8 0 -1.738036 -1.167153 -0.256692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553766 1.0812732 0.9939439 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 382.1753371511 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010165 -0.000008 0.004585 Ang= 1.28 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) = -0.596427051255E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9998 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 -0.000417487 0.000775673 0.000049858 2 6 -0.000002135 -0.000918284 -0.000309669 3 6 -0.000286033 0.000075674 0.000619122 4 6 -0.000115432 0.000106710 0.000035137 5 6 -0.000137538 0.000109527 0.000005793 6 6 0.000242983 -0.000019504 -0.000134403 7 1 0.000042036 0.000004787 -0.000000612 8 1 0.000073761 -0.000006553 -0.000011735 9 1 -0.000327295 -0.000185961 0.000234556 10 1 -0.000044847 -0.000139837 -0.000267919 11 1 0.000041272 -0.000097595 0.000262546 12 1 0.000002405 -0.000004580 0.000145673 13 1 -0.000248194 0.000103194 -0.000014010 14 1 0.000286314 0.000115172 -0.000039595 15 6 -0.000018413 0.000080885 -0.000066010 16 6 -0.000003933 -0.000211931 0.000139260 17 6 0.000660258 0.000231399 -0.000186802 18 1 0.000007284 -0.000011046 0.000013884 19 1 0.000063107 -0.000177262 -0.000281828 20 1 -0.000087500 -0.000003200 -0.000163287 21 1 0.000030647 0.000003832 0.000097392 22 8 0.000054153 0.000023601 -0.000018994 23 8 0.000184585 0.000145299 -0.000108356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918284 RMS 0.000232243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702093 RMS 0.000113804 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07299 0.00213 0.00457 0.00567 0.00862 Eigenvalues --- 0.01096 0.01397 0.01727 0.01780 0.02306 Eigenvalues --- 0.02410 0.02590 0.02901 0.03036 0.03149 Eigenvalues --- 0.03453 0.03675 0.04009 0.04317 0.04598 Eigenvalues --- 0.04877 0.05468 0.05906 0.06441 0.06505 Eigenvalues --- 0.06856 0.06962 0.07390 0.07706 0.08457 Eigenvalues --- 0.08913 0.08959 0.09355 0.10194 0.10290 Eigenvalues --- 0.10773 0.10911 0.12964 0.15286 0.20975 Eigenvalues --- 0.24513 0.24700 0.24770 0.25304 0.25743 Eigenvalues --- 0.25747 0.26327 0.26371 0.26658 0.26937 Eigenvalues --- 0.27115 0.27620 0.31116 0.31808 0.33733 Eigenvalues --- 0.34202 0.36228 0.36729 0.39510 0.44180 Eigenvalues --- 0.46526 0.52535 0.58147 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 0.56661 0.51289 -0.17429 0.16609 0.14557 R21 D69 D79 R4 D44 1 -0.14078 -0.13023 -0.12823 -0.12271 0.11959 RFO step: Lambda0=3.028506757D-06 Lambda=-6.81880689D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00788035 RMS(Int)= 0.00007204 Iteration 2 RMS(Cart)= 0.00005776 RMS(Int)= 0.00004691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65997 0.00069 0.00000 0.00013 0.00016 2.66012 R2 2.61824 -0.00008 0.00000 0.00260 0.00262 2.62086 R3 2.05353 0.00002 0.00000 -0.00048 -0.00048 2.05305 R4 2.62935 -0.00037 0.00000 -0.00264 -0.00264 2.62672 R5 2.05090 0.00002 0.00000 0.00051 0.00051 2.05141 R6 2.85586 0.00013 0.00000 -0.00158 -0.00157 2.85429 R7 2.05934 0.00012 0.00000 -0.00105 -0.00105 2.05829 R8 3.95800 0.00070 0.00000 0.04363 0.04362 4.00162 R9 2.91452 0.00003 0.00000 -0.00024 -0.00022 2.91430 R10 2.10110 -0.00002 0.00000 0.00010 0.00010 2.10121 R11 2.08776 0.00000 0.00000 0.00024 0.00024 2.08800 R12 2.85157 0.00003 0.00000 0.00124 0.00125 2.85282 R13 2.09923 -0.00002 0.00000 -0.00004 -0.00004 2.09919 R14 2.09099 -0.00001 0.00000 -0.00027 -0.00027 2.09072 R15 2.05694 -0.00002 0.00000 0.00087 0.00087 2.05781 R16 4.14345 0.00042 0.00000 -0.04459 -0.04460 4.09885 R17 2.07445 0.00001 0.00000 0.00003 0.00003 2.07448 R18 2.07350 0.00001 0.00000 -0.00002 -0.00002 2.07349 R19 2.74180 0.00010 0.00000 0.00169 0.00166 2.74346 R20 2.74980 -0.00001 0.00000 -0.00177 -0.00180 2.74799 R21 2.64421 -0.00011 0.00000 -0.00002 -0.00002 2.64418 R22 2.02499 0.00005 0.00000 0.00157 0.00157 2.02656 R23 2.65878 0.00010 0.00000 0.00423 0.00424 2.66302 R24 2.03061 0.00014 0.00000 -0.00177 -0.00177 2.02885 R25 2.67578 0.00005 0.00000 -0.00426 -0.00424 2.67154 A1 2.06500 -0.00005 0.00000 -0.00178 -0.00176 2.06324 A2 2.09454 0.00003 0.00000 0.00100 0.00099 2.09553 A3 2.10833 0.00002 0.00000 0.00026 0.00025 2.10858 A4 2.05611 -0.00004 0.00000 0.00120 0.00122 2.05732 A5 2.09964 0.00003 0.00000 -0.00090 -0.00091 2.09873 A6 2.11122 0.00001 0.00000 0.00001 0.00001 2.11122 A7 2.07703 0.00004 0.00000 0.00428 0.00418 2.08121 A8 2.09565 -0.00007 0.00000 0.00250 0.00246 2.09812 A9 1.72576 -0.00001 0.00000 -0.00903 -0.00900 1.71676 A10 2.01903 0.00000 0.00000 0.00110 0.00107 2.02010 A11 1.68828 -0.00007 0.00000 -0.00793 -0.00791 1.68036 A12 1.69812 0.00013 0.00000 -0.00051 -0.00051 1.69761 A13 1.96587 0.00004 0.00000 0.00094 0.00093 1.96680 A14 1.87312 -0.00003 0.00000 0.00049 0.00049 1.87361 A15 1.94461 0.00001 0.00000 -0.00070 -0.00070 1.94392 A16 1.90393 0.00002 0.00000 -0.00021 -0.00021 1.90372 A17 1.92993 -0.00005 0.00000 -0.00009 -0.00008 1.92984 A18 1.84077 0.00001 0.00000 -0.00050 -0.00050 1.84027 A19 1.96878 0.00004 0.00000 -0.00014 -0.00016 1.96862 A20 1.90769 -0.00003 0.00000 -0.00006 -0.00006 1.90764 A21 1.92581 0.00000 0.00000 0.00006 0.00007 1.92588 A22 1.88535 0.00000 0.00000 -0.00096 -0.00095 1.88440 A23 1.93477 -0.00003 0.00000 0.00066 0.00067 1.93544 A24 1.83605 0.00001 0.00000 0.00043 0.00043 1.83648 A25 2.11083 -0.00005 0.00000 -0.00356 -0.00368 2.10715 A26 2.09996 -0.00001 0.00000 -0.00164 -0.00167 2.09829 A27 1.67523 0.00005 0.00000 0.00965 0.00968 1.68491 A28 2.01358 0.00002 0.00000 -0.00084 -0.00086 2.01272 A29 1.63506 0.00006 0.00000 0.00916 0.00917 1.64423 A30 1.72270 0.00001 0.00000 -0.00246 -0.00246 1.72024 A31 2.03163 -0.00006 0.00000 -0.00003 -0.00003 2.03159 A32 1.90181 0.00000 0.00000 -0.00158 -0.00157 1.90024 A33 1.89306 0.00002 0.00000 0.00148 0.00149 1.89456 A34 1.88539 0.00003 0.00000 -0.00020 -0.00020 1.88519 A35 1.88592 0.00002 0.00000 0.00023 0.00023 1.88615 A36 1.85869 -0.00001 0.00000 0.00014 0.00010 1.85879 A37 1.86150 -0.00001 0.00000 0.00809 0.00807 1.86957 A38 1.49275 0.00011 0.00000 0.01877 0.01888 1.51163 A39 1.79191 0.00001 0.00000 -0.00024 -0.00021 1.79170 A40 2.31913 -0.00013 0.00000 -0.00762 -0.00791 2.31122 A41 1.91058 0.00007 0.00000 -0.00273 -0.00277 1.90781 A42 1.95153 0.00001 0.00000 -0.00358 -0.00375 1.94779 A43 1.90187 0.00003 0.00000 -0.00779 -0.00782 1.89405 A44 1.56596 0.00000 0.00000 -0.01608 -0.01599 1.54997 A45 1.76467 0.00004 0.00000 -0.00163 -0.00160 1.76307 A46 2.28636 -0.00009 0.00000 0.00792 0.00769 2.29405 A47 1.90128 -0.00002 0.00000 0.00308 0.00304 1.90433 A48 1.94052 0.00008 0.00000 0.00493 0.00478 1.94530 A49 1.86942 0.00000 0.00000 -0.00008 -0.00007 1.86935 A50 1.87118 -0.00005 0.00000 0.00007 0.00009 1.87127 D1 -0.00018 -0.00003 0.00000 -0.00775 -0.00775 -0.00794 D2 2.95075 -0.00003 0.00000 -0.00593 -0.00593 2.94482 D3 -2.95617 0.00000 0.00000 -0.00467 -0.00467 -2.96084 D4 -0.00524 0.00000 0.00000 -0.00285 -0.00285 -0.00809 D5 0.58488 0.00007 0.00000 0.01157 0.01155 0.59643 D6 -2.93513 -0.00006 0.00000 -0.00729 -0.00729 -2.94241 D7 -1.12448 -0.00002 0.00000 -0.00456 -0.00456 -1.12904 D8 -2.74385 0.00005 0.00000 0.00854 0.00853 -2.73532 D9 0.01933 -0.00009 0.00000 -0.01032 -0.01031 0.00902 D10 1.82998 -0.00004 0.00000 -0.00759 -0.00758 1.82240 D11 -0.64514 0.00004 0.00000 0.00886 0.00888 -0.63626 D12 2.96187 0.00010 0.00000 -0.01029 -0.01030 2.95158 D13 1.14978 -0.00003 0.00000 -0.00471 -0.00471 1.14507 D14 2.68844 0.00004 0.00000 0.00714 0.00715 2.69559 D15 0.01227 0.00010 0.00000 -0.01202 -0.01203 0.00024 D16 -1.79983 -0.00003 0.00000 -0.00644 -0.00644 -1.80627 D17 0.68032 -0.00005 0.00000 -0.01477 -0.01479 0.66553 D18 -1.41544 -0.00008 0.00000 -0.01541 -0.01542 -1.43085 D19 2.86081 -0.00008 0.00000 -0.01472 -0.01473 2.84608 D20 -2.90683 -0.00014 0.00000 0.00388 0.00387 -2.90296 D21 1.28059 -0.00017 0.00000 0.00325 0.00325 1.28384 D22 -0.72635 -0.00016 0.00000 0.00393 0.00393 -0.72242 D23 -1.13607 -0.00002 0.00000 -0.00053 -0.00054 -1.13661 D24 3.05135 -0.00005 0.00000 -0.00117 -0.00116 3.05019 D25 1.04441 -0.00004 0.00000 -0.00048 -0.00048 1.04393 D26 -0.94990 -0.00010 0.00000 -0.00491 -0.00489 -0.95479 D27 2.99815 -0.00001 0.00000 -0.00357 -0.00363 2.99452 D28 1.05124 -0.00010 0.00000 -0.00513 -0.00513 1.04611 D29 1.15912 -0.00008 0.00000 -0.00455 -0.00451 1.15461 D30 -1.17601 0.00001 0.00000 -0.00321 -0.00325 -1.17926 D31 -3.12293 -0.00007 0.00000 -0.00477 -0.00474 -3.12767 D32 -3.08083 -0.00006 0.00000 -0.00514 -0.00511 -3.08594 D33 0.86722 0.00003 0.00000 -0.00380 -0.00385 0.86337 D34 -1.07970 -0.00006 0.00000 -0.00536 -0.00534 -1.08504 D35 -0.11942 0.00014 0.00000 0.01835 0.01834 -0.10108 D36 -2.21713 0.00013 0.00000 0.01968 0.01969 -2.19744 D37 2.05510 0.00013 0.00000 0.01916 0.01916 2.07426 D38 1.95848 0.00014 0.00000 0.01941 0.01940 1.97788 D39 -0.13923 0.00013 0.00000 0.02074 0.02074 -0.11848 D40 -2.15018 0.00013 0.00000 0.02022 0.02022 -2.12997 D41 -2.30791 0.00013 0.00000 0.01863 0.01863 -2.28928 D42 1.87757 0.00013 0.00000 0.01997 0.01997 1.89754 D43 -0.13339 0.00013 0.00000 0.01944 0.01944 -0.11394 D44 -0.49049 -0.00014 0.00000 -0.01735 -0.01734 -0.50782 D45 3.01183 0.00000 0.00000 0.00075 0.00076 3.01259 D46 1.24137 -0.00005 0.00000 -0.00091 -0.00091 1.24047 D47 1.62001 -0.00015 0.00000 -0.01817 -0.01816 1.60185 D48 -1.16086 -0.00001 0.00000 -0.00006 -0.00006 -1.16093 D49 -2.93132 -0.00006 0.00000 -0.00172 -0.00173 -2.93305 D50 -2.66010 -0.00015 0.00000 -0.01784 -0.01783 -2.67793 D51 0.84222 -0.00001 0.00000 0.00026 0.00026 0.84249 D52 -0.92824 -0.00006 0.00000 -0.00140 -0.00140 -0.92963 D53 1.04834 -0.00003 0.00000 -0.00408 -0.00411 1.04424 D54 -2.90396 -0.00014 0.00000 -0.00437 -0.00427 -2.90823 D55 -0.96011 -0.00011 0.00000 -0.00408 -0.00407 -0.96418 D56 -1.07493 0.00000 0.00000 -0.00332 -0.00338 -1.07831 D57 1.25596 -0.00010 0.00000 -0.00360 -0.00355 1.25241 D58 -3.08338 -0.00007 0.00000 -0.00332 -0.00334 -3.08672 D59 -3.10600 -0.00003 0.00000 -0.00395 -0.00399 -3.10999 D60 -0.77511 -0.00013 0.00000 -0.00423 -0.00416 -0.77927 D61 1.16874 -0.00010 0.00000 -0.00395 -0.00396 1.16478 D62 1.88135 -0.00002 0.00000 0.00429 0.00429 1.88564 D63 -2.17962 -0.00007 0.00000 0.00305 0.00306 -2.17656 D64 -0.15737 -0.00004 0.00000 0.00328 0.00327 -0.15410 D65 -1.91236 0.00003 0.00000 0.00500 0.00501 -1.90735 D66 2.15408 0.00008 0.00000 0.00392 0.00392 2.15799 D67 0.13218 0.00005 0.00000 0.00398 0.00399 0.13617 D68 -0.05893 0.00003 0.00000 0.00560 0.00561 -0.05332 D69 1.80819 0.00000 0.00000 -0.02091 -0.02100 1.78719 D70 -1.96953 -0.00001 0.00000 0.00978 0.00979 -1.95974 D71 -1.79724 -0.00005 0.00000 -0.02595 -0.02584 -1.82308 D72 0.06989 -0.00008 0.00000 -0.05246 -0.05245 0.01744 D73 2.57534 -0.00009 0.00000 -0.02178 -0.02166 2.55369 D74 1.86790 0.00006 0.00000 0.00805 0.00805 1.87595 D75 -2.54816 0.00003 0.00000 -0.01846 -0.01856 -2.56672 D76 -0.04270 0.00002 0.00000 0.01223 0.01223 -0.03047 D77 1.91511 -0.00003 0.00000 -0.00209 -0.00212 1.91299 D78 -0.05747 -0.00004 0.00000 -0.01006 -0.01005 -0.06752 D79 -2.79339 0.00009 0.00000 0.01766 0.01772 -2.77567 D80 -1.87616 -0.00003 0.00000 -0.00111 -0.00108 -1.87724 D81 0.12542 0.00001 0.00000 -0.00946 -0.00947 0.11595 D82 2.76537 -0.00006 0.00000 0.01605 0.01603 2.78140 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.030830 0.001800 NO RMS Displacement 0.007878 0.001200 NO Predicted change in Energy=-3.315613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954899 2.797445 -0.029809 2 6 0 -2.967605 1.389837 -0.024067 3 6 0 -3.282651 0.737903 -1.210585 4 6 0 -4.324017 1.335610 -2.126934 5 6 0 -4.248828 2.874705 -2.189001 6 6 0 -3.247103 3.450974 -1.217666 7 1 0 -2.553661 3.341599 0.820619 8 1 0 -2.570403 0.842838 0.825320 9 1 0 -3.133462 -0.337185 -1.301592 10 1 0 -5.320896 1.035967 -1.736049 11 1 0 -5.245553 3.301049 -1.946628 12 1 0 -3.068337 4.520907 -1.312976 13 1 0 -4.033670 3.207961 -3.221803 14 1 0 -4.263703 0.902712 -3.141730 15 6 0 0.115645 1.919701 -0.923347 16 6 0 -1.523612 2.735828 -2.323459 17 6 0 -1.600784 1.338936 -2.348206 18 1 0 -0.127024 1.901083 0.147099 19 1 0 -1.759498 3.486431 -3.052165 20 1 0 -1.907187 0.657782 -3.119441 21 1 0 1.181057 1.881003 -1.182846 22 8 0 -0.545827 0.803342 -1.574382 23 8 0 -0.446403 3.128575 -1.504167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407677 0.000000 3 C 2.396532 1.389999 0.000000 4 C 2.899893 2.502967 1.510428 0.000000 5 C 2.518399 2.921182 2.541007 1.542179 0.000000 6 C 1.386899 2.398142 2.713313 2.541904 1.509646 7 H 1.086426 2.166614 3.381781 3.980730 3.485598 8 H 2.167850 1.085558 2.159449 3.468975 4.003964 9 H 3.387510 2.154573 1.089199 2.212884 3.513940 10 H 3.407639 2.931567 2.125888 1.111910 2.176109 11 H 3.029011 3.540906 3.311263 2.178231 1.110844 12 H 2.151675 3.387482 3.790453 3.519286 2.207025 13 H 3.394274 3.829828 3.272646 2.188319 1.106360 14 H 3.871309 3.411302 2.172314 1.104921 2.190130 15 C 3.316185 3.255132 3.609372 4.636850 4.643548 16 C 2.704294 3.030513 2.885205 3.137117 2.732063 17 C 3.055461 2.696741 2.117569 2.732210 3.065301 18 H 2.971807 2.891292 3.626882 4.806842 4.836793 19 H 3.322397 3.876159 3.642227 3.472585 2.704816 20 H 3.901498 3.352869 2.354156 2.699184 3.356151 21 H 4.390386 4.335367 4.607834 5.612005 5.611011 22 O 3.487948 2.934700 2.761672 3.855301 4.287251 23 O 2.928469 3.401523 3.720994 4.317227 3.871935 6 7 8 9 10 6 C 0.000000 7 H 2.155790 0.000000 8 H 3.381433 2.498821 0.000000 9 H 3.790792 4.286420 2.496647 0.000000 10 H 3.225151 4.417021 3.763393 2.619002 0.000000 11 H 2.132525 3.860774 4.569784 4.256025 2.276097 12 H 1.088944 2.491563 4.283508 4.858542 4.171070 13 H 2.166635 4.306908 4.910618 4.131059 2.929501 14 H 3.350990 4.957078 4.313739 2.490161 1.763903 15 C 3.706682 3.491190 3.381172 3.974078 5.567535 16 C 2.169016 3.363507 3.820208 3.616523 4.201660 17 C 2.906749 3.867827 3.355226 2.500776 3.782296 18 H 3.741609 2.901256 2.747720 4.018359 5.592046 19 H 2.362121 3.956024 4.762463 4.424062 4.518905 20 H 3.635113 4.810912 4.004403 2.407963 3.702730 21 H 4.698364 4.482782 4.379951 4.852786 6.579933 22 O 3.799223 4.026186 3.139911 2.840963 4.783465 23 O 2.833716 3.144924 3.893903 4.390081 5.309751 11 12 13 14 15 11 H 0.000000 12 H 2.574847 0.000000 13 H 1.761646 2.509844 0.000000 14 H 2.853825 4.226651 2.318081 0.000000 15 C 5.630068 4.129870 4.915214 5.013400 0.000000 16 C 3.783427 2.567831 2.707457 3.396760 2.305112 17 C 4.158785 3.653814 3.189885 2.812670 2.305133 18 H 5.704641 4.200788 5.321589 5.378220 1.097765 19 H 3.661852 2.409975 2.297430 3.599260 3.240782 20 H 4.416677 4.419878 3.322021 2.369316 3.241468 21 H 6.625798 5.004336 5.754263 5.868534 1.097242 22 O 5.335216 4.500187 4.545463 4.035970 1.451775 23 O 4.822588 2.974841 3.978072 4.712521 1.454175 16 17 18 19 20 16 C 0.000000 17 C 1.399241 0.000000 18 H 2.958194 2.952036 0.000000 19 H 1.072409 2.265499 3.926015 0.000000 20 H 2.258095 1.073619 3.922379 2.833301 0.000000 21 H 3.057280 3.064398 1.865538 3.836485 3.844986 22 O 2.291655 1.413717 2.084209 3.294816 2.064387 23 O 1.409208 2.290808 2.082167 2.061207 3.293602 21 22 23 21 H 0.000000 22 O 2.072868 0.000000 23 O 2.075646 2.328416 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 0.628071 -0.759670 1.429270 2 6 0 0.571705 0.646229 1.472004 3 6 0 0.942965 1.346550 0.330158 4 6 0 2.078194 0.825105 -0.518809 5 6 0 2.082972 -0.713349 -0.625833 6 6 0 1.040295 -1.363859 0.250917 7 1 0 0.190995 -1.346570 2.232286 8 1 0 0.085557 1.149046 2.302228 9 1 0 0.748836 2.415710 0.255556 10 1 0 3.027058 1.159366 -0.045237 11 1 0 3.078229 -1.099641 -0.318887 12 1 0 0.921553 -2.437722 0.114844 13 1 0 1.962606 -1.025948 -1.680265 14 1 0 2.073361 1.284195 -1.523828 15 6 0 -2.405674 -0.000358 0.326130 16 6 0 -0.627930 -0.697865 -0.964858 17 6 0 -0.617275 0.701233 -0.947854 18 1 0 -2.245408 -0.001737 1.412133 19 1 0 -0.301605 -1.415028 -1.692353 20 1 0 -0.287284 1.418187 -1.675686 21 1 0 -3.449165 -0.003828 -0.013068 22 8 0 -1.752291 1.164190 -0.243577 23 8 0 -1.743293 -1.164207 -0.240733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548318 1.0816218 0.9943669 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 382.1815724170 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007221 0.000050 0.003217 Ang= 0.91 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) = -0.601384225092E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9998 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 -0.000411293 0.000826746 -0.000222732 2 6 -0.000052049 -0.000860547 -0.000289776 3 6 -0.000162989 0.000090152 0.000510542 4 6 -0.000164744 -0.000009825 0.000045681 5 6 -0.000029909 0.000168875 -0.000007423 6 6 0.000078219 -0.000015022 0.000208169 7 1 0.000042303 0.000005899 -0.000013063 8 1 0.000078920 -0.000000454 -0.000018702 9 1 -0.000361009 -0.000203671 0.000266732 10 1 -0.000037006 -0.000155336 -0.000247621 11 1 0.000031701 -0.000084122 0.000237973 12 1 0.000067330 -0.000051165 0.000134363 13 1 -0.000213558 0.000109054 -0.000010757 14 1 0.000271849 0.000111968 -0.000044882 15 6 -0.000019748 0.000074096 -0.000068630 16 6 0.000479337 -0.000530703 -0.000171005 17 6 0.000280740 0.000515925 0.000035561 18 1 0.000011274 -0.000004201 0.000011966 19 1 -0.000159944 -0.000133978 -0.000087562 20 1 0.000068447 0.000000169 -0.000213197 21 1 0.000032309 0.000000600 0.000095228 22 8 0.000062865 -0.000020883 -0.000005510 23 8 0.000106955 0.000166424 -0.000145356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860547 RMS 0.000234105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666982 RMS 0.000113939 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07300 0.00167 0.00460 0.00567 0.00857 Eigenvalues --- 0.01092 0.01381 0.01726 0.01780 0.02304 Eigenvalues --- 0.02412 0.02588 0.02899 0.03036 0.03149 Eigenvalues --- 0.03454 0.03674 0.04012 0.04325 0.04595 Eigenvalues --- 0.04875 0.05476 0.05906 0.06441 0.06506 Eigenvalues --- 0.06853 0.06962 0.07389 0.07697 0.08448 Eigenvalues --- 0.08900 0.08959 0.09356 0.10194 0.10289 Eigenvalues --- 0.10777 0.10903 0.12964 0.15300 0.20984 Eigenvalues --- 0.24513 0.24704 0.24770 0.25304 0.25743 Eigenvalues --- 0.25747 0.26328 0.26371 0.26658 0.26937 Eigenvalues --- 0.27114 0.27619 0.31119 0.31809 0.33743 Eigenvalues --- 0.34206 0.36228 0.36728 0.39515 0.44185 Eigenvalues --- 0.46516 0.52534 0.58144 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 0.58591 0.49302 -0.18357 0.15540 0.15153 D69 R21 R4 D79 R2 1 -0.14137 -0.14101 -0.12364 -0.12168 -0.11595 RFO step: Lambda0=4.586855496D-06 Lambda=-7.52210789D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01224028 RMS(Int)= 0.00010542 Iteration 2 RMS(Cart)= 0.00010664 RMS(Int)= 0.00005518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66012 0.00067 0.00000 0.00018 0.00023 2.66035 R2 2.62086 -0.00034 0.00000 0.00216 0.00218 2.62304 R3 2.05305 0.00001 0.00000 -0.00051 -0.00051 2.05253 R4 2.62672 -0.00037 0.00000 -0.00272 -0.00270 2.62402 R5 2.05141 0.00001 0.00000 0.00055 0.00055 2.05196 R6 2.85429 0.00010 0.00000 -0.00149 -0.00149 2.85281 R7 2.05829 0.00013 0.00000 -0.00091 -0.00091 2.05738 R8 4.00162 0.00065 0.00000 0.04635 0.04634 4.04796 R9 2.91430 0.00010 0.00000 0.00047 0.00046 2.91475 R10 2.10121 -0.00001 0.00000 -0.00007 -0.00007 2.10114 R11 2.08800 0.00001 0.00000 0.00041 0.00041 2.08841 R12 2.85282 -0.00001 0.00000 0.00144 0.00143 2.85425 R13 2.09919 -0.00001 0.00000 0.00007 0.00007 2.09927 R14 2.09072 0.00000 0.00000 -0.00041 -0.00041 2.09031 R15 2.05781 -0.00005 0.00000 0.00092 0.00092 2.05872 R16 4.09885 0.00045 0.00000 -0.04731 -0.04733 4.05152 R17 2.07448 0.00001 0.00000 0.00002 0.00002 2.07450 R18 2.07349 0.00001 0.00000 -0.00002 -0.00002 2.07347 R19 2.74346 0.00007 0.00000 0.00207 0.00204 2.74550 R20 2.74799 -0.00003 0.00000 -0.00181 -0.00184 2.74615 R21 2.64418 -0.00029 0.00000 -0.00055 -0.00057 2.64361 R22 2.02656 0.00000 0.00000 0.00176 0.00176 2.02831 R23 2.66302 0.00004 0.00000 0.00439 0.00440 2.66742 R24 2.02885 0.00013 0.00000 -0.00151 -0.00151 2.02733 R25 2.67154 0.00008 0.00000 -0.00442 -0.00441 2.66713 A1 2.06324 0.00000 0.00000 -0.00167 -0.00166 2.06158 A2 2.09553 0.00001 0.00000 0.00089 0.00089 2.09642 A3 2.10858 -0.00001 0.00000 0.00036 0.00036 2.10894 A4 2.05732 -0.00005 0.00000 0.00164 0.00164 2.05897 A5 2.09873 0.00003 0.00000 -0.00111 -0.00111 2.09763 A6 2.11122 0.00002 0.00000 -0.00021 -0.00021 2.11101 A7 2.08121 0.00003 0.00000 0.00546 0.00531 2.08652 A8 2.09812 -0.00005 0.00000 0.00199 0.00196 2.10008 A9 1.71676 -0.00003 0.00000 -0.01025 -0.01022 1.70654 A10 2.02010 -0.00001 0.00000 0.00061 0.00058 2.02068 A11 1.68036 -0.00006 0.00000 -0.00958 -0.00955 1.67081 A12 1.69761 0.00016 0.00000 0.00124 0.00124 1.69885 A13 1.96680 -0.00001 0.00000 0.00126 0.00117 1.96796 A14 1.87361 -0.00002 0.00000 0.00111 0.00113 1.87475 A15 1.94392 0.00002 0.00000 -0.00141 -0.00137 1.94254 A16 1.90372 0.00004 0.00000 0.00007 0.00009 1.90381 A17 1.92984 -0.00003 0.00000 -0.00043 -0.00040 1.92944 A18 1.84027 0.00000 0.00000 -0.00065 -0.00066 1.83961 A19 1.96862 0.00005 0.00000 0.00011 0.00001 1.96864 A20 1.90764 -0.00003 0.00000 -0.00031 -0.00029 1.90735 A21 1.92588 0.00001 0.00000 0.00016 0.00019 1.92607 A22 1.88440 -0.00001 0.00000 -0.00174 -0.00171 1.88269 A23 1.93544 -0.00004 0.00000 0.00105 0.00108 1.93652 A24 1.83648 0.00001 0.00000 0.00070 0.00069 1.83717 A25 2.10715 -0.00003 0.00000 -0.00507 -0.00523 2.10192 A26 2.09829 -0.00002 0.00000 -0.00194 -0.00197 2.09632 A27 1.68491 0.00005 0.00000 0.01136 0.01140 1.69631 A28 2.01272 0.00002 0.00000 -0.00033 -0.00035 2.01237 A29 1.64423 0.00002 0.00000 0.01004 0.01006 1.65430 A30 1.72024 0.00000 0.00000 -0.00251 -0.00250 1.71774 A31 2.03159 -0.00006 0.00000 -0.00006 -0.00007 2.03153 A32 1.90024 0.00001 0.00000 -0.00190 -0.00189 1.89835 A33 1.89456 0.00002 0.00000 0.00180 0.00181 1.89637 A34 1.88519 0.00004 0.00000 -0.00009 -0.00009 1.88509 A35 1.88615 0.00003 0.00000 0.00011 0.00011 1.88626 A36 1.85879 -0.00004 0.00000 0.00019 0.00015 1.85894 A37 1.86957 -0.00001 0.00000 0.00970 0.00965 1.87922 A38 1.51163 0.00003 0.00000 0.01899 0.01913 1.53076 A39 1.79170 -0.00003 0.00000 -0.00234 -0.00229 1.78940 A40 2.31122 -0.00008 0.00000 -0.00850 -0.00880 2.30242 A41 1.90781 0.00010 0.00000 -0.00265 -0.00271 1.90511 A42 1.94779 -0.00002 0.00000 -0.00376 -0.00391 1.94387 A43 1.89405 0.00006 0.00000 -0.00884 -0.00890 1.88515 A44 1.54997 0.00000 0.00000 -0.01710 -0.01700 1.53297 A45 1.76307 0.00003 0.00000 0.00048 0.00053 1.76361 A46 2.29405 -0.00009 0.00000 0.00769 0.00745 2.30150 A47 1.90433 -0.00001 0.00000 0.00336 0.00331 1.90764 A48 1.94530 0.00005 0.00000 0.00435 0.00421 1.94950 A49 1.86935 -0.00001 0.00000 -0.00023 -0.00022 1.86913 A50 1.87127 -0.00004 0.00000 -0.00021 -0.00021 1.87106 D1 -0.00794 -0.00001 0.00000 -0.00558 -0.00558 -0.01351 D2 2.94482 -0.00003 0.00000 -0.00369 -0.00369 2.94113 D3 -2.96084 0.00001 0.00000 -0.00318 -0.00319 -2.96403 D4 -0.00809 0.00000 0.00000 -0.00130 -0.00130 -0.00939 D5 0.59643 0.00005 0.00000 0.01297 0.01294 0.60936 D6 -2.94241 -0.00003 0.00000 -0.00853 -0.00853 -2.95094 D7 -1.12904 0.00000 0.00000 -0.00488 -0.00486 -1.13390 D8 -2.73532 0.00002 0.00000 0.01062 0.01059 -2.72474 D9 0.00902 -0.00006 0.00000 -0.01089 -0.01088 -0.00186 D10 1.82240 -0.00003 0.00000 -0.00723 -0.00721 1.81519 D11 -0.63626 0.00002 0.00000 0.01035 0.01038 -0.62588 D12 2.95158 0.00010 0.00000 -0.01009 -0.01009 2.94149 D13 1.14507 -0.00005 0.00000 -0.00565 -0.00565 1.13941 D14 2.69559 0.00004 0.00000 0.00855 0.00858 2.70417 D15 0.00024 0.00012 0.00000 -0.01189 -0.01190 -0.01165 D16 -1.80627 -0.00004 0.00000 -0.00744 -0.00746 -1.81373 D17 0.66553 -0.00006 0.00000 -0.02405 -0.02407 0.64146 D18 -1.43085 -0.00010 0.00000 -0.02563 -0.02565 -1.45650 D19 2.84608 -0.00009 0.00000 -0.02476 -0.02478 2.82129 D20 -2.90296 -0.00015 0.00000 -0.00422 -0.00422 -2.90718 D21 1.28384 -0.00018 0.00000 -0.00581 -0.00580 1.27804 D22 -0.72242 -0.00018 0.00000 -0.00493 -0.00493 -0.72735 D23 -1.13661 0.00000 0.00000 -0.00762 -0.00760 -1.14421 D24 3.05019 -0.00004 0.00000 -0.00920 -0.00918 3.04101 D25 1.04393 -0.00003 0.00000 -0.00833 -0.00832 1.03561 D26 -0.95479 -0.00007 0.00000 -0.01139 -0.01134 -0.96612 D27 2.99452 0.00001 0.00000 -0.00964 -0.00972 2.98480 D28 1.04611 -0.00004 0.00000 -0.01067 -0.01067 1.03545 D29 1.15461 -0.00005 0.00000 -0.01024 -0.01016 1.14445 D30 -1.17926 0.00003 0.00000 -0.00849 -0.00854 -1.18780 D31 -3.12767 -0.00003 0.00000 -0.00951 -0.00949 -3.13716 D32 -3.08594 -0.00005 0.00000 -0.01129 -0.01123 -3.09717 D33 0.86337 0.00003 0.00000 -0.00954 -0.00961 0.85376 D34 -1.08504 -0.00002 0.00000 -0.01057 -0.01056 -1.09560 D35 -0.10108 0.00011 0.00000 0.03030 0.03031 -0.07077 D36 -2.19744 0.00011 0.00000 0.03264 0.03265 -2.16479 D37 2.07426 0.00011 0.00000 0.03189 0.03188 2.10614 D38 1.97788 0.00011 0.00000 0.03253 0.03253 2.01041 D39 -0.11848 0.00011 0.00000 0.03487 0.03487 -0.08361 D40 -2.12997 0.00011 0.00000 0.03412 0.03410 -2.09586 D41 -2.28928 0.00012 0.00000 0.03155 0.03156 -2.25773 D42 1.89754 0.00012 0.00000 0.03389 0.03390 1.93144 D43 -0.11394 0.00011 0.00000 0.03313 0.03313 -0.08081 D44 -0.50782 -0.00011 0.00000 -0.02632 -0.02630 -0.53413 D45 3.01259 -0.00002 0.00000 -0.00553 -0.00554 3.00705 D46 1.24047 -0.00004 0.00000 -0.00767 -0.00769 1.23278 D47 1.60185 -0.00012 0.00000 -0.02783 -0.02782 1.57403 D48 -1.16093 -0.00003 0.00000 -0.00704 -0.00705 -1.16798 D49 -2.93305 -0.00005 0.00000 -0.00918 -0.00921 -2.94225 D50 -2.67793 -0.00013 0.00000 -0.02742 -0.02739 -2.70532 D51 0.84249 -0.00004 0.00000 -0.00663 -0.00663 0.83586 D52 -0.92963 -0.00006 0.00000 -0.00877 -0.00878 -0.93841 D53 1.04424 -0.00004 0.00000 -0.01118 -0.01124 1.03300 D54 -2.90823 -0.00012 0.00000 -0.01121 -0.01110 -2.91933 D55 -0.96418 -0.00013 0.00000 -0.01098 -0.01097 -0.97515 D56 -1.07831 -0.00002 0.00000 -0.00960 -0.00970 -1.08801 D57 1.25241 -0.00010 0.00000 -0.00963 -0.00956 1.24285 D58 -3.08672 -0.00011 0.00000 -0.00940 -0.00943 -3.09615 D59 -3.10999 -0.00005 0.00000 -0.01093 -0.01101 -3.12100 D60 -0.77927 -0.00012 0.00000 -0.01096 -0.01087 -0.79014 D61 1.16478 -0.00014 0.00000 -0.01073 -0.01074 1.15404 D62 1.88564 -0.00003 0.00000 0.00584 0.00583 1.89147 D63 -2.17656 -0.00006 0.00000 0.00443 0.00443 -2.17214 D64 -0.15410 -0.00004 0.00000 0.00460 0.00459 -0.14951 D65 -1.90735 0.00003 0.00000 0.00650 0.00651 -1.90084 D66 2.15799 0.00007 0.00000 0.00532 0.00532 2.16331 D67 0.13617 0.00003 0.00000 0.00529 0.00529 0.14146 D68 -0.05332 0.00005 0.00000 0.01369 0.01370 -0.03962 D69 1.78719 0.00006 0.00000 -0.01562 -0.01573 1.77147 D70 -1.95974 -0.00001 0.00000 0.01582 0.01583 -1.94391 D71 -1.82308 0.00006 0.00000 -0.01913 -0.01900 -1.84208 D72 0.01744 0.00007 0.00000 -0.04845 -0.04843 -0.03099 D73 2.55369 -0.00001 0.00000 -0.01701 -0.01687 2.53681 D74 1.87595 0.00005 0.00000 0.01452 0.01452 1.89047 D75 -2.56672 0.00007 0.00000 -0.01479 -0.01491 -2.58163 D76 -0.03047 -0.00001 0.00000 0.01664 0.01665 -0.01382 D77 1.91299 -0.00001 0.00000 -0.00474 -0.00478 1.90821 D78 -0.06752 -0.00002 0.00000 -0.01354 -0.01353 -0.08105 D79 -2.77567 0.00001 0.00000 0.01435 0.01442 -2.76125 D80 -1.87724 -0.00005 0.00000 -0.00455 -0.00450 -1.88174 D81 0.11595 0.00003 0.00000 -0.01300 -0.01302 0.10294 D82 2.78140 -0.00008 0.00000 0.01305 0.01302 2.79442 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.050259 0.001800 NO RMS Displacement 0.012238 0.001200 NO Predicted change in Energy=-3.638545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.947221 2.790041 -0.031010 2 6 0 -2.975192 1.382544 -0.022623 3 6 0 -3.299555 0.730550 -1.204918 4 6 0 -4.325519 1.336394 -2.131937 5 6 0 -4.247646 2.875984 -2.183524 6 6 0 -3.229075 3.442895 -1.223082 7 1 0 -2.541082 3.332126 0.818063 8 1 0 -2.583140 0.833748 0.828367 9 1 0 -3.153799 -0.344366 -1.297744 10 1 0 -5.329125 1.035491 -1.759785 11 1 0 -5.238973 3.302485 -1.920032 12 1 0 -3.045502 4.512631 -1.317011 13 1 0 -4.049427 3.216802 -3.217017 14 1 0 -4.249456 0.909857 -3.148605 15 6 0 0.115467 1.934912 -0.922724 16 6 0 -1.531335 2.735147 -2.324619 17 6 0 -1.593037 1.337771 -2.348432 18 1 0 -0.127882 1.920458 0.147643 19 1 0 -1.758837 3.475729 -3.067475 20 1 0 -1.907105 0.647783 -3.107522 21 1 0 1.181158 1.897752 -1.181265 22 8 0 -0.542438 0.811070 -1.566875 23 8 0 -0.449701 3.137202 -1.511690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407799 0.000000 3 C 2.396602 1.388571 0.000000 4 C 2.902876 2.504939 1.509641 0.000000 5 C 2.516308 2.918731 2.541542 1.542421 0.000000 6 C 1.388055 2.398041 2.713322 2.542745 1.510404 7 H 1.086154 2.167042 3.381706 3.983674 3.482807 8 H 2.167526 1.085849 2.158275 3.471591 4.001600 9 H 3.387003 2.154078 1.088717 2.212184 3.514507 10 H 3.426452 2.946045 2.126035 1.111875 2.176366 11 H 3.013824 3.522931 3.299634 2.178260 1.110883 12 H 2.151923 3.387893 3.792261 3.520089 2.207851 13 H 3.398179 3.837008 3.285164 2.188506 1.106144 14 H 3.866562 3.408657 2.170802 1.105139 2.190215 15 C 3.302492 3.266108 3.632147 4.641420 4.638101 16 C 2.695995 3.035366 2.898059 3.130671 2.723617 17 C 3.051778 2.705872 2.142089 2.741045 3.072498 18 H 2.955801 2.902673 3.647575 4.812252 4.829060 19 H 3.332048 3.889995 3.657723 3.469847 2.708363 20 H 3.890506 3.346234 2.359167 2.697161 3.361069 21 H 4.377531 4.345472 4.630303 5.616261 5.606547 22 O 3.472490 2.937615 2.781939 3.860953 4.286337 23 O 2.924131 3.416760 3.742693 4.318516 3.865744 6 7 8 9 10 6 C 0.000000 7 H 2.156821 0.000000 8 H 3.381320 2.498754 0.000000 9 H 3.788744 4.285867 2.496789 0.000000 10 H 3.239422 4.437681 3.778845 2.617161 0.000000 11 H 2.131935 3.844042 4.549925 4.246730 2.274438 12 H 1.089429 2.491299 4.283761 4.858242 4.183477 13 H 2.167918 4.309323 4.918748 4.143389 2.918779 14 H 3.341421 4.951806 4.312622 2.489824 1.763601 15 C 3.681058 3.469841 3.400200 4.002980 5.581506 16 C 2.143972 3.354463 3.829222 3.629085 4.198938 17 C 2.893887 3.860432 3.365471 2.523788 3.794237 18 H 3.716732 2.875031 2.769948 4.046571 5.610203 19 H 2.358911 3.966098 4.778821 4.435199 4.517939 20 H 3.620962 4.797691 3.997853 2.411203 3.698234 21 H 4.673261 4.462041 4.397802 4.881855 6.592569 22 O 3.776601 4.004776 3.146770 2.868217 4.795826 23 O 2.810990 3.136816 3.915780 4.413528 5.318601 11 12 13 14 15 11 H 0.000000 12 H 2.576704 0.000000 13 H 1.761968 2.509394 0.000000 14 H 2.865868 4.217134 2.316611 0.000000 15 C 5.615595 4.097782 4.924770 5.005780 0.000000 16 C 3.772552 2.543113 2.714618 3.376214 2.306001 17 C 4.163710 3.640497 3.212327 2.807125 2.303955 18 H 5.684060 4.168582 5.327284 5.373447 1.097777 19 H 3.668513 2.407238 2.310023 3.576795 3.238378 20 H 4.422547 4.408960 3.346847 2.357325 3.243585 21 H 6.613406 4.971989 5.765691 5.859858 1.097233 22 O 5.328162 4.475412 4.561741 4.031577 1.452856 23 O 4.809490 2.944127 3.984031 4.698797 1.453202 16 17 18 19 20 16 C 0.000000 17 C 1.398941 0.000000 18 H 2.957275 2.952388 0.000000 19 H 1.073338 2.261720 3.926304 0.000000 20 H 2.260803 1.072818 3.921917 2.832113 0.000000 21 H 3.060410 3.061375 1.865502 3.832933 3.848410 22 O 2.292197 1.411384 2.083787 3.291176 2.064600 23 O 1.411536 2.290264 2.082647 2.061287 3.296652 21 22 23 21 H 0.000000 22 O 2.073730 0.000000 23 O 2.074878 2.328634 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 0.613999 -0.731151 1.441171 2 6 0 0.584564 0.676186 1.462037 3 6 0 0.970539 1.352772 0.312522 4 6 0 2.086971 0.797695 -0.538646 5 6 0 2.075257 -0.743152 -0.607337 6 6 0 1.010895 -1.359902 0.269061 7 1 0 0.167219 -1.297692 2.253051 8 1 0 0.107753 1.200151 2.284946 9 1 0 0.789028 2.421980 0.216867 10 1 0 3.046765 1.134210 -0.089403 11 1 0 3.060290 -1.132787 -0.272738 12 1 0 0.878139 -2.435032 0.153618 13 1 0 1.969326 -1.080783 -1.655354 14 1 0 2.070586 1.231436 -1.554978 15 6 0 -2.404767 0.011278 0.326582 16 6 0 -0.626173 -0.708508 -0.952540 17 6 0 -0.619166 0.690388 -0.961303 18 1 0 -2.243507 0.024223 1.412372 19 1 0 -0.313731 -1.431737 -1.681494 20 1 0 -0.276853 1.400126 -1.689337 21 1 0 -3.448587 0.008903 -0.011581 22 8 0 -1.745999 1.166924 -0.257624 23 8 0 -1.748895 -1.161504 -0.226783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541635 1.0818708 0.9946292 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 382.1802111072 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.008943 -0.000016 0.003722 Ang= 1.11 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) = -0.606444042171E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9998 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 -0.000303076 0.000624700 -0.000135022 2 6 -0.000092451 -0.000743620 -0.000232229 3 6 0.000009613 0.000156750 0.000346958 4 6 -0.000173558 0.000017863 0.000033943 5 6 0.000034765 0.000080051 -0.000008272 6 6 -0.000204221 0.000069132 0.000197628 7 1 0.000049062 0.000006178 -0.000010947 8 1 0.000092818 0.000002515 -0.000026800 9 1 -0.000393719 -0.000197774 0.000280177 10 1 -0.000014880 -0.000134048 -0.000199437 11 1 0.000025555 -0.000080488 0.000180156 12 1 0.000110947 -0.000076393 0.000079161 13 1 -0.000157864 0.000086935 0.000005303 14 1 0.000220739 0.000116906 -0.000039443 15 6 -0.000007662 0.000041306 -0.000061554 16 6 0.000926811 -0.000334672 -0.000428836 17 6 -0.000216824 0.000268568 0.000211973 18 1 0.000006493 0.000000137 0.000005562 19 1 -0.000320413 -0.000078591 0.000046067 20 1 0.000183014 0.000009353 -0.000231958 21 1 0.000028864 0.000002175 0.000089330 22 8 0.000122683 0.000050467 0.000001698 23 8 0.000073304 0.000112553 -0.000103459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926811 RMS 0.000224147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534323 RMS 0.000098080 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07311 0.00133 0.00460 0.00567 0.00819 Eigenvalues --- 0.01088 0.01362 0.01726 0.01780 0.02303 Eigenvalues --- 0.02414 0.02586 0.02895 0.03036 0.03149 Eigenvalues --- 0.03455 0.03672 0.04013 0.04333 0.04590 Eigenvalues --- 0.04871 0.05482 0.05907 0.06440 0.06507 Eigenvalues --- 0.06849 0.06962 0.07386 0.07682 0.08438 Eigenvalues --- 0.08885 0.08959 0.09356 0.10194 0.10289 Eigenvalues --- 0.10781 0.10895 0.12963 0.15316 0.20990 Eigenvalues --- 0.24514 0.24710 0.24771 0.25304 0.25744 Eigenvalues --- 0.25747 0.26328 0.26370 0.26657 0.26936 Eigenvalues --- 0.27114 0.27619 0.31125 0.31810 0.33756 Eigenvalues --- 0.34209 0.36229 0.36725 0.39518 0.44190 Eigenvalues --- 0.46502 0.52533 0.58138 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D82 D73 1 0.59621 0.48436 -0.18792 0.15307 0.15134 D69 R21 R4 D79 R2 1 -0.14619 -0.14128 -0.12399 -0.12026 -0.11610 RFO step: Lambda0=3.492758043D-06 Lambda=-5.73916135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01262189 RMS(Int)= 0.00009231 Iteration 2 RMS(Cart)= 0.00010952 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66035 0.00053 0.00000 0.00018 0.00022 2.66057 R2 2.62304 -0.00021 0.00000 0.00156 0.00158 2.62462 R3 2.05253 0.00001 0.00000 -0.00036 -0.00036 2.05217 R4 2.62402 -0.00033 0.00000 -0.00169 -0.00167 2.62235 R5 2.05196 0.00001 0.00000 0.00037 0.00037 2.05232 R6 2.85281 0.00010 0.00000 -0.00075 -0.00076 2.85205 R7 2.05738 0.00012 0.00000 -0.00031 -0.00031 2.05707 R8 4.04796 0.00052 0.00000 0.02796 0.02795 4.07591 R9 2.91475 0.00004 0.00000 -0.00012 -0.00014 2.91462 R10 2.10114 -0.00002 0.00000 -0.00023 -0.00023 2.10091 R11 2.08841 0.00001 0.00000 0.00046 0.00046 2.08887 R12 2.85425 -0.00003 0.00000 0.00050 0.00049 2.85474 R13 2.09927 -0.00001 0.00000 0.00026 0.00026 2.09952 R14 2.09031 -0.00001 0.00000 -0.00042 -0.00042 2.08989 R15 2.05872 -0.00006 0.00000 0.00055 0.00055 2.05927 R16 4.05152 0.00046 0.00000 -0.02566 -0.02567 4.02585 R17 2.07450 0.00000 0.00000 0.00003 0.00003 2.07453 R18 2.07347 0.00001 0.00000 -0.00003 -0.00003 2.07345 R19 2.74550 0.00004 0.00000 0.00121 0.00121 2.74671 R20 2.74615 -0.00002 0.00000 -0.00104 -0.00104 2.74511 R21 2.64361 -0.00014 0.00000 0.00037 0.00035 2.64396 R22 2.02831 -0.00002 0.00000 0.00095 0.00095 2.02926 R23 2.66742 0.00003 0.00000 0.00239 0.00239 2.66981 R24 2.02733 0.00010 0.00000 -0.00077 -0.00077 2.02656 R25 2.66713 0.00011 0.00000 -0.00254 -0.00254 2.66458 A1 2.06158 0.00000 0.00000 -0.00121 -0.00123 2.06035 A2 2.09642 0.00001 0.00000 0.00066 0.00067 2.09709 A3 2.10894 -0.00001 0.00000 0.00038 0.00039 2.10932 A4 2.05897 -0.00004 0.00000 0.00124 0.00121 2.06018 A5 2.09763 0.00002 0.00000 -0.00073 -0.00072 2.09690 A6 2.11101 0.00001 0.00000 -0.00035 -0.00034 2.11067 A7 2.08652 0.00004 0.00000 0.00512 0.00503 2.09155 A8 2.10008 -0.00006 0.00000 0.00049 0.00049 2.10057 A9 1.70654 0.00000 0.00000 -0.00687 -0.00685 1.69969 A10 2.02068 -0.00001 0.00000 -0.00095 -0.00095 2.01973 A11 1.67081 -0.00007 0.00000 -0.00749 -0.00748 1.66333 A12 1.69885 0.00016 0.00000 0.00312 0.00312 1.70197 A13 1.96796 -0.00001 0.00000 0.00108 0.00095 1.96891 A14 1.87475 -0.00002 0.00000 0.00144 0.00148 1.87622 A15 1.94254 0.00002 0.00000 -0.00160 -0.00156 1.94098 A16 1.90381 0.00003 0.00000 0.00043 0.00047 1.90429 A17 1.92944 -0.00003 0.00000 -0.00071 -0.00067 1.92877 A18 1.83961 0.00000 0.00000 -0.00065 -0.00067 1.83894 A19 1.96864 0.00005 0.00000 0.00022 0.00009 1.96873 A20 1.90735 -0.00004 0.00000 -0.00046 -0.00042 1.90693 A21 1.92607 0.00001 0.00000 0.00032 0.00035 1.92642 A22 1.88269 -0.00001 0.00000 -0.00196 -0.00192 1.88077 A23 1.93652 -0.00004 0.00000 0.00120 0.00124 1.93777 A24 1.83717 0.00001 0.00000 0.00062 0.00060 1.83777 A25 2.10192 -0.00003 0.00000 -0.00404 -0.00413 2.09779 A26 2.09632 -0.00001 0.00000 -0.00119 -0.00119 2.09513 A27 1.69631 0.00005 0.00000 0.00711 0.00712 1.70343 A28 2.01237 0.00003 0.00000 0.00024 0.00024 2.01261 A29 1.65430 0.00002 0.00000 0.00701 0.00701 1.66131 A30 1.71774 -0.00003 0.00000 -0.00191 -0.00190 1.71584 A31 2.03153 -0.00005 0.00000 -0.00002 -0.00002 2.03150 A32 1.89835 0.00000 0.00000 -0.00126 -0.00126 1.89709 A33 1.89637 0.00002 0.00000 0.00119 0.00119 1.89756 A34 1.88509 0.00005 0.00000 0.00012 0.00013 1.88522 A35 1.88626 0.00002 0.00000 -0.00002 -0.00001 1.88624 A36 1.85894 -0.00003 0.00000 -0.00001 -0.00002 1.85892 A37 1.87922 -0.00008 0.00000 0.00627 0.00621 1.88543 A38 1.53076 -0.00001 0.00000 0.01011 0.01016 1.54093 A39 1.78940 0.00001 0.00000 -0.00415 -0.00411 1.78529 A40 2.30242 -0.00003 0.00000 -0.00491 -0.00499 2.29744 A41 1.90511 0.00008 0.00000 -0.00140 -0.00142 1.90369 A42 1.94387 -0.00001 0.00000 -0.00136 -0.00139 1.94248 A43 1.88515 0.00009 0.00000 -0.00605 -0.00611 1.87904 A44 1.53297 0.00001 0.00000 -0.01079 -0.01074 1.52223 A45 1.76361 0.00007 0.00000 0.00344 0.00348 1.76708 A46 2.30150 -0.00007 0.00000 0.00465 0.00456 2.30606 A47 1.90764 -0.00006 0.00000 0.00141 0.00139 1.90903 A48 1.94950 0.00006 0.00000 0.00202 0.00199 1.95150 A49 1.86913 0.00002 0.00000 0.00020 0.00019 1.86932 A50 1.87106 -0.00001 0.00000 -0.00020 -0.00022 1.87084 D1 -0.01351 -0.00001 0.00000 -0.00054 -0.00054 -0.01405 D2 2.94113 -0.00002 0.00000 0.00033 0.00033 2.94146 D3 -2.96403 0.00001 0.00000 0.00041 0.00041 -2.96362 D4 -0.00939 0.00000 0.00000 0.00128 0.00128 -0.00811 D5 0.60936 0.00002 0.00000 0.00819 0.00816 0.61752 D6 -2.95094 -0.00001 0.00000 -0.00544 -0.00545 -2.95639 D7 -1.13390 -0.00002 0.00000 -0.00357 -0.00355 -1.13745 D8 -2.72474 0.00000 0.00000 0.00726 0.00723 -2.71750 D9 -0.00186 -0.00003 0.00000 -0.00637 -0.00637 -0.00823 D10 1.81519 -0.00004 0.00000 -0.00450 -0.00448 1.81071 D11 -0.62588 0.00003 0.00000 0.00855 0.00858 -0.61730 D12 2.94149 0.00013 0.00000 -0.00363 -0.00362 2.93786 D13 1.13941 -0.00004 0.00000 -0.00313 -0.00314 1.13627 D14 2.70417 0.00004 0.00000 0.00772 0.00774 2.71191 D15 -0.01165 0.00014 0.00000 -0.00446 -0.00446 -0.01611 D16 -1.81373 -0.00003 0.00000 -0.00396 -0.00398 -1.81771 D17 0.64146 -0.00004 0.00000 -0.02536 -0.02537 0.61609 D18 -1.45650 -0.00007 0.00000 -0.02752 -0.02753 -1.48403 D19 2.82129 -0.00007 0.00000 -0.02673 -0.02676 2.79454 D20 -2.90718 -0.00015 0.00000 -0.01346 -0.01346 -2.92064 D21 1.27804 -0.00018 0.00000 -0.01562 -0.01561 1.26243 D22 -0.72735 -0.00018 0.00000 -0.01483 -0.01484 -0.74219 D23 -1.14421 -0.00001 0.00000 -0.01397 -0.01394 -1.15815 D24 3.04101 -0.00004 0.00000 -0.01612 -0.01609 3.02491 D25 1.03561 -0.00004 0.00000 -0.01533 -0.01532 1.02029 D26 -0.96612 -0.00005 0.00000 -0.01310 -0.01307 -0.97919 D27 2.98480 0.00000 0.00000 -0.01212 -0.01215 2.97265 D28 1.03545 -0.00006 0.00000 -0.01220 -0.01220 1.02325 D29 1.14445 -0.00003 0.00000 -0.01084 -0.01081 1.13364 D30 -1.18780 0.00002 0.00000 -0.00986 -0.00989 -1.19770 D31 -3.13716 -0.00004 0.00000 -0.00994 -0.00994 3.13608 D32 -3.09717 -0.00003 0.00000 -0.01273 -0.01270 -3.10986 D33 0.85376 0.00003 0.00000 -0.01174 -0.01178 0.84198 D34 -1.09560 -0.00004 0.00000 -0.01183 -0.01183 -1.10742 D35 -0.07077 0.00009 0.00000 0.03151 0.03152 -0.03925 D36 -2.16479 0.00009 0.00000 0.03416 0.03417 -2.13062 D37 2.10614 0.00009 0.00000 0.03350 0.03349 2.13963 D38 2.01041 0.00008 0.00000 0.03430 0.03429 2.04470 D39 -0.08361 0.00008 0.00000 0.03695 0.03695 -0.04666 D40 -2.09586 0.00008 0.00000 0.03629 0.03626 -2.05960 D41 -2.25773 0.00008 0.00000 0.03337 0.03338 -2.22434 D42 1.93144 0.00009 0.00000 0.03602 0.03604 1.96748 D43 -0.08081 0.00008 0.00000 0.03536 0.03536 -0.04546 D44 -0.53413 -0.00006 0.00000 -0.02494 -0.02493 -0.55906 D45 3.00705 -0.00002 0.00000 -0.01166 -0.01167 2.99538 D46 1.23278 0.00000 0.00000 -0.01307 -0.01310 1.21968 D47 1.57403 -0.00008 0.00000 -0.02671 -0.02671 1.54732 D48 -1.16798 -0.00005 0.00000 -0.01344 -0.01345 -1.18143 D49 -2.94225 -0.00002 0.00000 -0.01485 -0.01487 -2.95713 D50 -2.70532 -0.00009 0.00000 -0.02645 -0.02642 -2.73175 D51 0.83586 -0.00005 0.00000 -0.01317 -0.01316 0.82269 D52 -0.93841 -0.00003 0.00000 -0.01458 -0.01459 -0.95300 D53 1.03300 -0.00003 0.00000 -0.01267 -0.01271 1.02028 D54 -2.91933 -0.00009 0.00000 -0.01235 -0.01232 -2.93166 D55 -0.97515 -0.00010 0.00000 -0.01168 -0.01168 -0.98684 D56 -1.08801 -0.00001 0.00000 -0.01119 -0.01122 -1.09923 D57 1.24285 -0.00006 0.00000 -0.01087 -0.01083 1.23202 D58 -3.09615 -0.00008 0.00000 -0.01020 -0.01019 -3.10635 D59 -3.12100 -0.00004 0.00000 -0.01257 -0.01260 -3.13360 D60 -0.79014 -0.00010 0.00000 -0.01225 -0.01221 -0.80236 D61 1.15404 -0.00011 0.00000 -0.01158 -0.01157 1.14246 D62 1.89147 -0.00004 0.00000 0.00315 0.00315 1.89462 D63 -2.17214 -0.00007 0.00000 0.00236 0.00237 -2.16977 D64 -0.14951 -0.00004 0.00000 0.00240 0.00240 -0.14711 D65 -1.90084 0.00001 0.00000 0.00515 0.00516 -1.89568 D66 2.16331 0.00005 0.00000 0.00440 0.00440 2.16771 D67 0.14146 0.00000 0.00000 0.00427 0.00427 0.14573 D68 -0.03962 0.00002 0.00000 0.01541 0.01541 -0.02421 D69 1.77147 0.00008 0.00000 -0.00376 -0.00381 1.76766 D70 -1.94391 -0.00007 0.00000 0.01370 0.01370 -1.93022 D71 -1.84208 0.00014 0.00000 -0.00283 -0.00278 -1.84486 D72 -0.03099 0.00019 0.00000 -0.02200 -0.02200 -0.05300 D73 2.53681 0.00005 0.00000 -0.00455 -0.00450 2.53232 D74 1.89047 0.00003 0.00000 0.01302 0.01302 1.90349 D75 -2.58163 0.00009 0.00000 -0.00615 -0.00620 -2.58783 D76 -0.01382 -0.00006 0.00000 0.01131 0.01131 -0.00252 D77 1.90821 -0.00003 0.00000 -0.00505 -0.00509 1.90312 D78 -0.08105 0.00003 0.00000 -0.00959 -0.00958 -0.09063 D79 -2.76125 -0.00004 0.00000 0.00408 0.00411 -2.75714 D80 -1.88174 -0.00004 0.00000 -0.00375 -0.00370 -1.88545 D81 0.10294 0.00006 0.00000 -0.00841 -0.00842 0.09452 D82 2.79442 -0.00009 0.00000 0.00627 0.00625 2.80067 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.055705 0.001800 NO RMS Displacement 0.012620 0.001200 NO Predicted change in Energy=-2.762860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940150 2.784758 -0.031574 2 6 0 -2.981626 1.377490 -0.021621 3 6 0 -3.312565 0.726271 -1.201480 4 6 0 -4.324112 1.338995 -2.139108 5 6 0 -4.248889 2.879058 -2.176318 6 6 0 -3.216193 3.437853 -1.225845 7 1 0 -2.528182 3.324372 0.816020 8 1 0 -2.594836 0.826487 0.830599 9 1 0 -3.173906 -0.349479 -1.293600 10 1 0 -5.333597 1.032309 -1.788564 11 1 0 -5.236065 3.301181 -1.890554 12 1 0 -3.026969 4.506933 -1.319403 13 1 0 -4.069065 3.230942 -3.209229 14 1 0 -4.228760 0.921836 -3.158305 15 6 0 0.115715 1.947968 -0.922428 16 6 0 -1.536498 2.730180 -2.328740 17 6 0 -1.587555 1.332092 -2.345794 18 1 0 -0.128479 1.941232 0.147840 19 1 0 -1.763320 3.461593 -3.081548 20 1 0 -1.903985 0.632900 -3.094839 21 1 0 1.181695 1.911320 -1.179793 22 8 0 -0.539064 0.815951 -1.556826 23 8 0 -0.452018 3.142763 -1.522709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407914 0.000000 3 C 2.396818 1.387686 0.000000 4 C 2.906420 2.507489 1.509240 0.000000 5 C 2.514282 2.916055 2.541949 1.542348 0.000000 6 C 1.388890 2.397973 2.713403 2.542978 1.510665 7 H 1.085964 2.167396 3.381670 3.987464 3.480405 8 H 2.167351 1.086044 2.157434 3.474511 3.998811 9 H 3.386856 2.153445 1.088555 2.211064 3.515428 10 H 3.447706 2.961926 2.126710 1.111754 2.176563 11 H 2.998954 3.503711 3.287071 2.177983 1.111020 12 H 2.152191 3.388172 3.793267 3.519989 2.208476 13 H 3.401620 3.844301 3.297988 2.188531 1.105922 14 H 3.861015 3.406134 2.169521 1.105385 2.189846 15 C 3.291223 3.275732 3.650139 4.643622 4.635616 16 C 2.692617 3.039895 2.905302 3.121241 2.720746 17 C 3.048829 2.710586 2.156880 2.744360 3.082941 18 H 2.940956 2.913241 3.665406 4.816239 4.822759 19 H 3.338468 3.897551 3.662895 3.457061 2.708660 20 H 3.884292 3.340718 2.361700 2.696110 3.374534 21 H 4.367024 4.354260 4.647922 5.617985 5.605427 22 O 3.459451 2.939096 2.797609 3.865128 4.289869 23 O 2.922747 3.430506 3.758371 4.315859 3.861732 6 7 8 9 10 6 C 0.000000 7 H 2.157649 0.000000 8 H 3.381462 2.498817 0.000000 9 H 3.788174 4.285398 2.496085 0.000000 10 H 3.253720 4.461812 3.795154 2.611243 0.000000 11 H 2.130821 3.828669 4.528231 4.235112 2.273257 12 H 1.089720 2.491439 4.284266 4.858703 4.196862 13 H 2.168874 4.311111 4.926963 4.158167 2.907115 14 H 3.330170 4.945645 4.311630 2.491201 1.763252 15 C 3.662436 3.450636 3.417296 4.029595 5.593177 16 C 2.130388 3.350525 3.837388 3.638258 4.194343 17 C 2.888075 3.853703 3.370419 2.539941 3.799106 18 H 3.696061 2.849231 2.791368 4.074277 5.627527 19 H 2.356913 3.974277 4.789582 4.439682 4.507782 20 H 3.617014 4.788368 3.990466 2.412930 3.691628 21 H 4.655518 4.443329 4.413697 4.908709 6.602445 22 O 3.761773 3.984867 3.150572 2.893079 4.805003 23 O 2.795689 3.132586 3.936351 4.433612 5.324895 11 12 13 14 15 11 H 0.000000 12 H 2.580727 0.000000 13 H 1.762307 2.507101 0.000000 14 H 2.878044 4.204614 2.315182 0.000000 15 C 5.604463 4.072144 4.938407 4.992651 0.000000 16 C 3.768931 2.529252 2.727621 3.347620 2.306378 17 C 4.170872 3.633869 3.241765 2.793645 2.303563 18 H 5.664975 4.139670 5.334930 5.364892 1.097793 19 H 3.674800 2.407218 2.320767 3.540431 3.237844 20 H 4.435401 4.406971 3.383855 2.343521 3.244683 21 H 6.604887 4.946670 5.781910 5.845221 1.097220 22 O 5.324430 4.457508 4.585141 4.023655 1.453499 23 O 4.800782 2.921073 3.991886 4.676695 1.452650 16 17 18 19 20 16 C 0.000000 17 C 1.399124 0.000000 18 H 2.956080 2.952654 0.000000 19 H 1.073840 2.259867 3.925958 0.000000 20 H 2.262861 1.072412 3.921623 2.832219 0.000000 21 H 3.062545 3.060034 1.865492 3.833161 3.850088 22 O 2.292378 1.410037 2.083440 3.289832 2.064462 23 O 1.412802 2.290293 2.083047 2.061831 3.298366 21 22 23 21 H 0.000000 22 O 2.074367 0.000000 23 O 2.074381 2.328689 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 0.603363 -0.710764 1.449260 2 6 0 0.594540 0.697111 1.454866 3 6 0 0.990253 1.356535 0.299771 4 6 0 2.090371 0.777548 -0.555985 5 6 0 2.072276 -0.764305 -0.590602 6 6 0 0.991246 -1.356813 0.282563 7 1 0 0.147984 -1.262397 2.266359 8 1 0 0.125615 1.236312 2.272705 9 1 0 0.821237 2.426456 0.191814 10 1 0 3.059226 1.120704 -0.132238 11 1 0 3.049361 -1.150459 -0.229277 12 1 0 0.847249 -2.432164 0.180707 13 1 0 1.983150 -1.125048 -1.632228 14 1 0 2.057394 1.188390 -1.581655 15 6 0 -2.404295 0.014961 0.327000 16 6 0 -0.624505 -0.711956 -0.947096 17 6 0 -0.621426 0.687013 -0.967654 18 1 0 -2.241714 0.033151 1.412535 19 1 0 -0.316143 -1.436855 -1.676867 20 1 0 -0.274273 1.394999 -1.694501 21 1 0 -3.448514 0.013167 -0.009890 22 8 0 -1.743783 1.167779 -0.262400 23 8 0 -1.751407 -1.160557 -0.222624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535965 1.0817676 0.9945849 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 382.1631835106 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005859 -0.000011 0.002311 Ang= 0.72 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) = -0.610456146086E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9998 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 -0.000251447 0.000640903 -0.000313967 2 6 -0.000165287 -0.000720408 -0.000275562 3 6 0.000052175 0.000119253 0.000365075 4 6 -0.000168806 -0.000064638 0.000016577 5 6 0.000035435 0.000094090 -0.000004205 6 6 -0.000357539 0.000101508 0.000491193 7 1 0.000043830 0.000004002 -0.000017665 8 1 0.000089674 0.000005834 -0.000031446 9 1 -0.000338116 -0.000165213 0.000261327 10 1 0.000001963 -0.000107514 -0.000125917 11 1 0.000010528 -0.000057093 0.000104763 12 1 0.000137921 -0.000102266 0.000037612 13 1 -0.000083543 0.000068935 0.000006509 14 1 0.000146216 0.000089024 -0.000033390 15 6 -0.000028958 0.000026388 -0.000080695 16 6 0.001088691 -0.000599308 -0.000520120 17 6 -0.000309539 0.000576798 0.000247975 18 1 0.000008757 0.000006850 0.000001901 19 1 -0.000341133 -0.000067866 0.000115832 20 1 0.000235345 0.000043909 -0.000218187 21 1 0.000022533 -0.000002799 0.000078458 22 8 0.000109929 0.000047359 0.000001221 23 8 0.000061370 0.000062251 -0.000107288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088691 RMS 0.000260884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534253 RMS 0.000104246 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07323 0.00112 0.00460 0.00567 0.00777 Eigenvalues --- 0.01084 0.01344 0.01725 0.01781 0.02302 Eigenvalues --- 0.02414 0.02583 0.02890 0.03036 0.03149 Eigenvalues --- 0.03456 0.03672 0.04013 0.04337 0.04586 Eigenvalues --- 0.04860 0.05485 0.05907 0.06440 0.06506 Eigenvalues --- 0.06846 0.06962 0.07384 0.07671 0.08429 Eigenvalues --- 0.08875 0.08959 0.09356 0.10194 0.10289 Eigenvalues --- 0.10783 0.10889 0.12959 0.15326 0.20993 Eigenvalues --- 0.24515 0.24714 0.24771 0.25304 0.25744 Eigenvalues --- 0.25747 0.26328 0.26370 0.26657 0.26936 Eigenvalues --- 0.27113 0.27618 0.31130 0.31810 0.33766 Eigenvalues --- 0.34211 0.36229 0.36721 0.39519 0.44194 Eigenvalues --- 0.46491 0.52532 0.58134 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D82 D73 1 0.60672 0.47568 -0.19096 0.15446 0.14908 D69 R21 R4 D79 R2 1 -0.14901 -0.14147 -0.12441 -0.11944 -0.11613 RFO step: Lambda0=5.555161519D-06 Lambda=-5.05252993D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01351769 RMS(Int)= 0.00010134 Iteration 2 RMS(Cart)= 0.00012780 RMS(Int)= 0.00002680 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66057 0.00051 0.00000 0.00006 0.00008 2.66065 R2 2.62462 -0.00036 0.00000 0.00054 0.00055 2.62517 R3 2.05217 0.00000 0.00000 -0.00022 -0.00022 2.05196 R4 2.62235 -0.00040 0.00000 -0.00072 -0.00071 2.62164 R5 2.05232 0.00000 0.00000 0.00022 0.00022 2.05254 R6 2.85205 0.00007 0.00000 -0.00002 -0.00002 2.85203 R7 2.05707 0.00010 0.00000 0.00014 0.00014 2.05721 R8 4.07591 0.00051 0.00000 0.01140 0.01140 4.08731 R9 2.91462 0.00008 0.00000 0.00026 0.00025 2.91486 R10 2.10091 -0.00001 0.00000 -0.00039 -0.00039 2.10052 R11 2.08887 0.00001 0.00000 0.00045 0.00045 2.08933 R12 2.85474 -0.00002 0.00000 0.00022 0.00022 2.85496 R13 2.09952 0.00000 0.00000 0.00031 0.00031 2.09983 R14 2.08989 0.00000 0.00000 -0.00040 -0.00040 2.08950 R15 2.05927 -0.00008 0.00000 0.00013 0.00013 2.05940 R16 4.02585 0.00053 0.00000 -0.01102 -0.01102 4.01483 R17 2.07453 0.00000 0.00000 0.00003 0.00003 2.07456 R18 2.07345 0.00000 0.00000 -0.00003 -0.00003 2.07341 R19 2.74671 -0.00003 0.00000 0.00064 0.00066 2.74737 R20 2.74511 -0.00007 0.00000 -0.00041 -0.00040 2.74471 R21 2.64396 -0.00036 0.00000 -0.00005 -0.00008 2.64388 R22 2.02926 -0.00006 0.00000 0.00038 0.00038 2.02964 R23 2.66981 0.00001 0.00000 0.00092 0.00092 2.67073 R24 2.02656 0.00005 0.00000 -0.00004 -0.00004 2.02652 R25 2.66458 0.00010 0.00000 -0.00095 -0.00095 2.66363 A1 2.06035 0.00002 0.00000 -0.00068 -0.00071 2.05964 A2 2.09709 0.00000 0.00000 0.00035 0.00037 2.09745 A3 2.10932 -0.00002 0.00000 0.00043 0.00044 2.10977 A4 2.06018 -0.00004 0.00000 0.00103 0.00100 2.06118 A5 2.09690 0.00002 0.00000 -0.00052 -0.00050 2.09641 A6 2.11067 0.00001 0.00000 -0.00051 -0.00049 2.11017 A7 2.09155 0.00003 0.00000 0.00402 0.00397 2.09552 A8 2.10057 -0.00004 0.00000 -0.00070 -0.00068 2.09989 A9 1.69969 -0.00003 0.00000 -0.00406 -0.00405 1.69565 A10 2.01973 -0.00002 0.00000 -0.00148 -0.00145 2.01828 A11 1.66333 -0.00005 0.00000 -0.00545 -0.00546 1.65787 A12 1.70197 0.00016 0.00000 0.00498 0.00499 1.70696 A13 1.96891 -0.00003 0.00000 0.00059 0.00044 1.96935 A14 1.87622 -0.00001 0.00000 0.00172 0.00176 1.87798 A15 1.94098 0.00002 0.00000 -0.00164 -0.00159 1.93940 A16 1.90429 0.00004 0.00000 0.00073 0.00078 1.90506 A17 1.92877 -0.00002 0.00000 -0.00084 -0.00080 1.92797 A18 1.83894 0.00000 0.00000 -0.00050 -0.00052 1.83842 A19 1.96873 0.00004 0.00000 0.00020 0.00005 1.96878 A20 1.90693 -0.00003 0.00000 -0.00055 -0.00051 1.90642 A21 1.92642 0.00001 0.00000 0.00039 0.00043 1.92685 A22 1.88077 0.00000 0.00000 -0.00186 -0.00181 1.87896 A23 1.93777 -0.00004 0.00000 0.00112 0.00117 1.93893 A24 1.83777 0.00001 0.00000 0.00064 0.00061 1.83838 A25 2.09779 -0.00002 0.00000 -0.00372 -0.00377 2.09402 A26 2.09513 0.00000 0.00000 -0.00021 -0.00020 2.09493 A27 1.70343 0.00002 0.00000 0.00433 0.00434 1.70778 A28 2.01261 0.00003 0.00000 0.00105 0.00107 2.01368 A29 1.66131 0.00002 0.00000 0.00465 0.00464 1.66595 A30 1.71584 -0.00004 0.00000 -0.00218 -0.00217 1.71367 A31 2.03150 -0.00005 0.00000 -0.00010 -0.00010 2.03140 A32 1.89709 0.00002 0.00000 -0.00078 -0.00079 1.89630 A33 1.89756 0.00002 0.00000 0.00078 0.00078 1.89834 A34 1.88522 0.00005 0.00000 0.00028 0.00028 1.88550 A35 1.88624 0.00003 0.00000 -0.00015 -0.00015 1.88609 A36 1.85892 -0.00007 0.00000 -0.00002 -0.00002 1.85890 A37 1.88543 -0.00008 0.00000 0.00349 0.00342 1.88886 A38 1.54093 -0.00003 0.00000 0.00391 0.00395 1.54488 A39 1.78529 0.00001 0.00000 -0.00406 -0.00402 1.78127 A40 2.29744 -0.00001 0.00000 -0.00234 -0.00235 2.29508 A41 1.90369 0.00009 0.00000 -0.00030 -0.00030 1.90339 A42 1.94248 -0.00002 0.00000 0.00014 0.00015 1.94263 A43 1.87904 0.00012 0.00000 -0.00302 -0.00309 1.87595 A44 1.52223 0.00000 0.00000 -0.00490 -0.00487 1.51736 A45 1.76708 0.00004 0.00000 0.00537 0.00541 1.77249 A46 2.30606 -0.00007 0.00000 0.00153 0.00151 2.30757 A47 1.90903 -0.00004 0.00000 0.00040 0.00040 1.90943 A48 1.95150 0.00003 0.00000 0.00010 0.00010 1.95160 A49 1.86932 0.00002 0.00000 0.00011 0.00009 1.86941 A50 1.87084 -0.00001 0.00000 -0.00046 -0.00049 1.87036 D1 -0.01405 0.00000 0.00000 0.00380 0.00380 -0.01025 D2 2.94146 -0.00003 0.00000 0.00378 0.00378 2.94524 D3 -2.96362 0.00002 0.00000 0.00321 0.00321 -2.96041 D4 -0.00811 0.00000 0.00000 0.00319 0.00319 -0.00492 D5 0.61752 0.00001 0.00000 0.00511 0.00508 0.62260 D6 -2.95639 0.00002 0.00000 -0.00224 -0.00224 -2.95863 D7 -1.13745 -0.00002 0.00000 -0.00216 -0.00214 -1.13959 D8 -2.71750 -0.00002 0.00000 0.00569 0.00567 -2.71183 D9 -0.00823 0.00000 0.00000 -0.00165 -0.00165 -0.00988 D10 1.81071 -0.00004 0.00000 -0.00157 -0.00155 1.80916 D11 -0.61730 0.00001 0.00000 0.00550 0.00552 -0.61178 D12 2.93786 0.00011 0.00000 0.00075 0.00075 2.93861 D13 1.13627 -0.00006 0.00000 -0.00242 -0.00244 1.13382 D14 2.71191 0.00003 0.00000 0.00551 0.00554 2.71745 D15 -0.01611 0.00013 0.00000 0.00076 0.00077 -0.01535 D16 -1.81771 -0.00003 0.00000 -0.00241 -0.00243 -1.82014 D17 0.61609 -0.00003 0.00000 -0.02480 -0.02480 0.59129 D18 -1.48403 -0.00005 0.00000 -0.02722 -0.02723 -1.51125 D19 2.79454 -0.00006 0.00000 -0.02674 -0.02677 2.76777 D20 -2.92064 -0.00013 0.00000 -0.02016 -0.02015 -2.94078 D21 1.26243 -0.00015 0.00000 -0.02258 -0.02257 1.23986 D22 -0.74219 -0.00016 0.00000 -0.02210 -0.02211 -0.76430 D23 -1.15815 0.00002 0.00000 -0.01760 -0.01757 -1.17573 D24 3.02491 0.00000 0.00000 -0.02003 -0.02000 3.00492 D25 1.02029 -0.00001 0.00000 -0.01955 -0.01954 1.00076 D26 -0.97919 -0.00003 0.00000 -0.01416 -0.01414 -0.99334 D27 2.97265 0.00002 0.00000 -0.01316 -0.01317 2.95949 D28 1.02325 -0.00001 0.00000 -0.01245 -0.01245 1.01080 D29 1.13364 -0.00001 0.00000 -0.01192 -0.01193 1.12171 D30 -1.19770 0.00004 0.00000 -0.01092 -0.01095 -1.20865 D31 3.13608 0.00001 0.00000 -0.01021 -0.01024 3.12585 D32 -3.10986 -0.00001 0.00000 -0.01365 -0.01364 -3.12351 D33 0.84198 0.00003 0.00000 -0.01265 -0.01266 0.82932 D34 -1.10742 0.00000 0.00000 -0.01194 -0.01195 -1.11937 D35 -0.03925 0.00005 0.00000 0.03177 0.03177 -0.00748 D36 -2.13062 0.00005 0.00000 0.03436 0.03437 -2.09625 D37 2.13963 0.00004 0.00000 0.03369 0.03368 2.17331 D38 2.04470 0.00005 0.00000 0.03480 0.03479 2.07949 D39 -0.04666 0.00004 0.00000 0.03739 0.03739 -0.00928 D40 -2.05960 0.00004 0.00000 0.03672 0.03670 -2.02290 D41 -2.22434 0.00006 0.00000 0.03414 0.03416 -2.19019 D42 1.96748 0.00005 0.00000 0.03673 0.03676 2.00423 D43 -0.04546 0.00005 0.00000 0.03607 0.03607 -0.00939 D44 -0.55906 -0.00003 0.00000 -0.02428 -0.02427 -0.58333 D45 2.99538 -0.00004 0.00000 -0.01704 -0.01705 2.97834 D46 1.21968 -0.00001 0.00000 -0.01712 -0.01715 1.20253 D47 1.54732 -0.00004 0.00000 -0.02610 -0.02610 1.52121 D48 -1.18143 -0.00005 0.00000 -0.01886 -0.01888 -1.20030 D49 -2.95713 -0.00002 0.00000 -0.01895 -0.01898 -2.97611 D50 -2.73175 -0.00005 0.00000 -0.02581 -0.02579 -2.75753 D51 0.82269 -0.00006 0.00000 -0.01857 -0.01856 0.80413 D52 -0.95300 -0.00002 0.00000 -0.01866 -0.01866 -0.97167 D53 1.02028 -0.00002 0.00000 -0.01458 -0.01460 1.00569 D54 -2.93166 -0.00007 0.00000 -0.01454 -0.01454 -2.94620 D55 -0.98684 -0.00010 0.00000 -0.01374 -0.01374 -1.00058 D56 -1.09923 -0.00001 0.00000 -0.01257 -0.01256 -1.11178 D57 1.23202 -0.00005 0.00000 -0.01253 -0.01250 1.21952 D58 -3.10635 -0.00008 0.00000 -0.01173 -0.01170 -3.11804 D59 -3.13360 -0.00003 0.00000 -0.01423 -0.01424 3.13534 D60 -0.80236 -0.00008 0.00000 -0.01419 -0.01418 -0.81654 D61 1.14246 -0.00011 0.00000 -0.01339 -0.01338 1.12908 D62 1.89462 -0.00004 0.00000 0.00152 0.00152 1.89614 D63 -2.16977 -0.00006 0.00000 0.00106 0.00106 -2.16871 D64 -0.14711 -0.00004 0.00000 0.00101 0.00102 -0.14609 D65 -1.89568 0.00001 0.00000 0.00488 0.00488 -1.89080 D66 2.16771 0.00003 0.00000 0.00459 0.00459 2.17230 D67 0.14573 0.00000 0.00000 0.00435 0.00434 0.15007 D68 -0.02421 0.00001 0.00000 0.01717 0.01717 -0.00704 D69 1.76766 0.00009 0.00000 0.00786 0.00784 1.77549 D70 -1.93022 -0.00007 0.00000 0.01225 0.01224 -1.91798 D71 -1.84486 0.00015 0.00000 0.00932 0.00935 -1.83552 D72 -0.05300 0.00023 0.00000 0.00001 0.00001 -0.05298 D73 2.53232 0.00006 0.00000 0.00440 0.00442 2.53673 D74 1.90349 0.00002 0.00000 0.01403 0.01404 1.91753 D75 -2.58783 0.00010 0.00000 0.00472 0.00470 -2.58312 D76 -0.00252 -0.00006 0.00000 0.00911 0.00911 0.00659 D77 1.90312 -0.00003 0.00000 -0.00640 -0.00644 1.89668 D78 -0.09063 0.00003 0.00000 -0.00828 -0.00827 -0.09890 D79 -2.75714 -0.00006 0.00000 -0.00369 -0.00368 -2.76082 D80 -1.88545 -0.00008 0.00000 -0.00546 -0.00542 -1.89087 D81 0.09452 0.00006 0.00000 -0.00619 -0.00620 0.08833 D82 2.80067 -0.00009 0.00000 -0.00228 -0.00229 2.79838 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.060425 0.001800 NO RMS Displacement 0.013517 0.001200 NO Predicted change in Energy=-2.309872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934144 2.780763 -0.031608 2 6 0 -2.988064 1.373877 -0.021019 3 6 0 -3.322162 0.723938 -1.200254 4 6 0 -4.320586 1.342704 -2.147907 5 6 0 -4.251700 2.883517 -2.167762 6 6 0 -3.206733 3.435083 -1.226339 7 1 0 -2.516518 3.317343 0.814997 8 1 0 -2.607675 0.820337 0.832585 9 1 0 -3.192942 -0.353296 -1.289584 10 1 0 -5.334896 1.027204 -1.820540 11 1 0 -5.235533 3.297849 -1.859332 12 1 0 -3.010276 4.502872 -1.320527 13 1 0 -4.090889 3.248882 -3.198902 14 1 0 -4.203952 0.937341 -3.169906 15 6 0 0.116633 1.959724 -0.922957 16 6 0 -1.540206 2.721984 -2.334451 17 6 0 -1.584448 1.323612 -2.339958 18 1 0 -0.127815 1.964713 0.147279 19 1 0 -1.772113 3.444337 -3.094706 20 1 0 -1.897957 0.615547 -3.081832 21 1 0 1.182736 1.921727 -1.179538 22 8 0 -0.536581 0.818842 -1.543738 23 8 0 -0.452603 3.146104 -1.537819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407958 0.000000 3 C 2.397252 1.387312 0.000000 4 C 2.910147 2.510027 1.509228 0.000000 5 C 2.511905 2.912780 2.542418 1.542480 0.000000 6 C 1.389181 2.397745 2.713727 2.543228 1.510780 7 H 1.085850 2.167565 3.381722 3.991574 3.477918 8 H 2.167182 1.086160 2.156900 3.477105 3.995198 9 H 3.387005 2.152756 1.088628 2.210139 3.516975 10 H 3.469706 2.977596 2.127868 1.111545 2.177102 11 H 2.984015 3.483128 3.274201 2.177842 1.111183 12 H 2.152387 3.388188 3.793689 3.519678 2.209355 13 H 3.404254 3.851078 3.310722 2.188805 1.105713 14 H 3.854806 3.403591 2.168553 1.105624 2.189560 15 C 3.282659 3.285704 3.664611 4.644365 4.635219 16 C 2.692509 3.043953 2.907569 3.109297 2.721411 17 C 3.045234 2.711114 2.162911 2.742936 3.094703 18 H 2.928040 2.925480 3.682284 4.820176 4.817679 19 H 3.342636 3.900370 3.659532 3.436278 2.705937 20 H 3.881458 3.336461 2.362297 2.696314 3.394012 21 H 4.359402 4.363242 4.661463 5.617790 5.606667 22 O 3.447315 2.938793 2.808283 3.867577 4.295858 23 O 2.925781 3.445291 3.770306 4.311120 3.859912 6 7 8 9 10 6 C 0.000000 7 H 2.158081 0.000000 8 H 3.381559 2.498731 0.000000 9 H 3.788932 4.284904 2.494705 0.000000 10 H 3.268032 4.487098 3.810459 2.603010 0.000000 11 H 2.129681 3.813851 4.504456 4.222280 2.273149 12 H 1.089789 2.491935 4.284746 4.859700 4.211192 13 H 2.169656 4.312159 4.934637 4.174624 2.895390 14 H 3.318224 4.938754 4.310652 2.494693 1.762923 15 C 3.648765 3.434690 3.435402 4.054351 5.603072 16 C 2.124555 3.350621 3.845239 3.644260 4.187607 17 C 2.886220 3.846747 3.371247 2.550012 3.797830 18 H 3.678117 2.825129 2.815839 4.102773 5.644902 19 H 2.355634 3.981965 4.796577 4.438382 4.489928 20 H 3.620157 4.782008 3.983504 2.414083 3.684138 21 H 4.643261 4.428363 4.430453 4.932991 6.609885 22 O 3.751689 3.965638 3.152196 2.914577 4.810807 23 O 2.786712 3.134456 3.958831 4.451616 5.329771 11 12 13 14 15 11 H 0.000000 12 H 2.587307 0.000000 13 H 1.762683 2.503699 0.000000 14 H 2.890288 4.190236 2.314486 0.000000 15 C 5.595807 4.050089 4.954301 4.976092 0.000000 16 C 3.769987 2.522045 2.744245 3.313379 2.306181 17 C 4.178401 3.630416 3.275164 2.774855 2.303520 18 H 5.647346 4.111603 5.343404 5.354820 1.097809 19 H 3.680066 2.408579 2.329332 3.493498 3.238507 20 H 4.452939 4.410300 3.428865 2.330004 3.244399 21 H 6.599243 4.925804 5.800888 5.826404 1.097203 22 O 5.322145 4.443092 4.612784 4.013487 1.453846 23 O 4.796126 2.903400 4.000861 4.649190 1.452440 16 17 18 19 20 16 C 0.000000 17 C 1.399083 0.000000 18 H 2.954198 2.952818 0.000000 19 H 1.074040 2.258835 3.924724 0.000000 20 H 2.263547 1.072391 3.921837 2.831618 0.000000 21 H 3.064090 3.059677 1.865432 3.836319 3.849090 22 O 2.292257 1.409534 2.083182 3.290177 2.064076 23 O 1.413287 2.290410 2.083440 2.062510 3.297991 21 22 23 21 H 0.000000 22 O 2.074860 0.000000 23 O 2.074078 2.328784 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 0.595779 -0.694540 1.455600 2 6 0 0.603569 0.713380 1.448927 3 6 0 1.004019 1.359051 0.288158 4 6 0 2.089962 0.761761 -0.573085 5 6 0 2.072248 -0.780616 -0.574744 6 6 0 0.977948 -1.354543 0.294494 7 1 0 0.133354 -1.233902 2.276771 8 1 0 0.142744 1.264775 2.263388 9 1 0 0.847343 2.430195 0.173199 10 1 0 3.066252 1.114816 -0.175917 11 1 0 3.043007 -1.158184 -0.187707 12 1 0 0.823473 -2.429362 0.202077 13 1 0 2.000931 -1.164135 -1.609359 14 1 0 2.037251 1.150065 -1.606935 15 6 0 -2.404444 0.013607 0.327310 16 6 0 -0.622928 -0.711143 -0.945250 17 6 0 -0.623305 0.687745 -0.968564 18 1 0 -2.240808 0.030271 1.412727 19 1 0 -0.311665 -1.434983 -1.675136 20 1 0 -0.278000 1.396361 -1.695647 21 1 0 -3.449003 0.013006 -0.008471 22 8 0 -1.743526 1.167557 -0.260275 23 8 0 -1.752969 -1.160949 -0.225483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532312 1.0815074 0.9943351 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 382.1417629705 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004178 -0.000107 0.001427 Ang= 0.51 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) = -0.613505944261E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9998 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 -0.000175672 0.000554554 -0.000279460 2 6 -0.000198597 -0.000665113 -0.000275475 3 6 0.000013510 0.000122960 0.000384303 4 6 -0.000096732 -0.000033556 0.000007334 5 6 0.000032796 0.000028562 0.000013165 6 6 -0.000450445 0.000104289 0.000494606 7 1 0.000049944 0.000002232 -0.000016903 8 1 0.000089137 0.000003949 -0.000030853 9 1 -0.000223909 -0.000091340 0.000182942 10 1 0.000018051 -0.000056941 -0.000042761 11 1 0.000003221 -0.000034078 0.000028447 12 1 0.000111564 -0.000098043 0.000008125 13 1 -0.000014320 0.000031683 0.000009271 14 1 0.000053490 0.000058020 -0.000023890 15 6 -0.000031317 0.000018850 -0.000075499 16 6 0.001000387 -0.000488559 -0.000502636 17 6 -0.000281684 0.000450950 0.000149697 18 1 0.000006481 0.000007527 -0.000002253 19 1 -0.000252744 -0.000058934 0.000116893 20 1 0.000209668 0.000063869 -0.000152919 21 1 0.000013064 -0.000001837 0.000061673 22 8 0.000085081 0.000089915 -0.000018907 23 8 0.000039024 -0.000008960 -0.000034901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000387 RMS 0.000232464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517451 RMS 0.000090788 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07325 0.00115 0.00458 0.00568 0.00731 Eigenvalues --- 0.01081 0.01334 0.01726 0.01781 0.02300 Eigenvalues --- 0.02415 0.02581 0.02888 0.03036 0.03149 Eigenvalues --- 0.03456 0.03672 0.04011 0.04339 0.04584 Eigenvalues --- 0.04845 0.05486 0.05907 0.06440 0.06506 Eigenvalues --- 0.06843 0.06961 0.07383 0.07665 0.08422 Eigenvalues --- 0.08867 0.08959 0.09356 0.10194 0.10289 Eigenvalues --- 0.10783 0.10886 0.12955 0.15331 0.20995 Eigenvalues --- 0.24516 0.24716 0.24771 0.25304 0.25744 Eigenvalues --- 0.25747 0.26328 0.26370 0.26657 0.26936 Eigenvalues --- 0.27113 0.27618 0.31133 0.31811 0.33771 Eigenvalues --- 0.34212 0.36229 0.36715 0.39519 0.44196 Eigenvalues --- 0.46482 0.52531 0.58134 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D82 D73 1 0.61139 0.47251 -0.19015 0.15367 0.15041 D69 R21 R4 D79 R2 1 -0.14754 -0.14168 -0.12448 -0.12112 -0.11633 RFO step: Lambda0=5.300989677D-06 Lambda=-2.26546874D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707256 RMS(Int)= 0.00002888 Iteration 2 RMS(Cart)= 0.00003749 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66065 0.00044 0.00000 -0.00005 -0.00005 2.66060 R2 2.62517 -0.00032 0.00000 -0.00018 -0.00018 2.62499 R3 2.05196 0.00001 0.00000 0.00001 0.00001 2.05197 R4 2.62164 -0.00041 0.00000 0.00032 0.00032 2.62196 R5 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R6 2.85203 0.00004 0.00000 0.00050 0.00051 2.85253 R7 2.05721 0.00005 0.00000 0.00038 0.00038 2.05759 R8 4.08731 0.00045 0.00000 -0.00788 -0.00788 4.07943 R9 2.91486 0.00002 0.00000 -0.00005 -0.00005 2.91482 R10 2.10052 -0.00001 0.00000 -0.00029 -0.00029 2.10023 R11 2.08933 0.00001 0.00000 0.00021 0.00021 2.08954 R12 2.85496 -0.00003 0.00000 -0.00037 -0.00037 2.85459 R13 2.09983 -0.00001 0.00000 0.00020 0.00020 2.10003 R14 2.08950 0.00000 0.00000 -0.00018 -0.00018 2.08932 R15 2.05940 -0.00008 0.00000 -0.00028 -0.00028 2.05913 R16 4.01483 0.00052 0.00000 0.00613 0.00613 4.02096 R17 2.07456 0.00000 0.00000 0.00003 0.00003 2.07459 R18 2.07341 0.00000 0.00000 -0.00004 -0.00004 2.07337 R19 2.74737 -0.00005 0.00000 -0.00027 -0.00027 2.74710 R20 2.74471 -0.00009 0.00000 0.00017 0.00017 2.74488 R21 2.64388 -0.00033 0.00000 0.00040 0.00039 2.64427 R22 2.02964 -0.00007 0.00000 -0.00039 -0.00039 2.02925 R23 2.67073 0.00001 0.00000 -0.00068 -0.00068 2.67005 R24 2.02652 0.00000 0.00000 0.00041 0.00041 2.02693 R25 2.66363 0.00005 0.00000 0.00072 0.00072 2.66435 A1 2.05964 0.00001 0.00000 -0.00009 -0.00009 2.05955 A2 2.09745 0.00000 0.00000 0.00001 0.00002 2.09747 A3 2.10977 -0.00002 0.00000 0.00020 0.00021 2.10997 A4 2.06118 -0.00003 0.00000 0.00008 0.00007 2.06125 A5 2.09641 0.00002 0.00000 0.00000 0.00000 2.09641 A6 2.11017 0.00001 0.00000 -0.00026 -0.00025 2.10992 A7 2.09552 0.00003 0.00000 0.00133 0.00132 2.09684 A8 2.09989 -0.00004 0.00000 -0.00123 -0.00123 2.09865 A9 1.69565 -0.00001 0.00000 0.00047 0.00047 1.69612 A10 2.01828 -0.00001 0.00000 -0.00134 -0.00133 2.01695 A11 1.65787 -0.00003 0.00000 -0.00084 -0.00085 1.65702 A12 1.70696 0.00011 0.00000 0.00355 0.00355 1.71052 A13 1.96935 -0.00001 0.00000 0.00003 0.00000 1.96935 A14 1.87798 -0.00002 0.00000 0.00094 0.00095 1.87893 A15 1.93940 0.00002 0.00000 -0.00074 -0.00073 1.93866 A16 1.90506 0.00003 0.00000 0.00053 0.00054 1.90561 A17 1.92797 -0.00002 0.00000 -0.00054 -0.00053 1.92745 A18 1.83842 0.00000 0.00000 -0.00017 -0.00017 1.83824 A19 1.96878 0.00002 0.00000 0.00000 -0.00003 1.96875 A20 1.90642 -0.00002 0.00000 -0.00033 -0.00032 1.90610 A21 1.92685 0.00001 0.00000 0.00028 0.00029 1.92713 A22 1.87896 0.00001 0.00000 -0.00079 -0.00078 1.87818 A23 1.93893 -0.00003 0.00000 0.00052 0.00054 1.93947 A24 1.83838 0.00001 0.00000 0.00029 0.00028 1.83866 A25 2.09402 -0.00002 0.00000 -0.00122 -0.00123 2.09279 A26 2.09493 0.00000 0.00000 0.00045 0.00044 2.09537 A27 1.70778 0.00000 0.00000 -0.00035 -0.00035 1.70743 A28 2.01368 0.00003 0.00000 0.00113 0.00114 2.01482 A29 1.66595 0.00002 0.00000 0.00068 0.00067 1.66661 A30 1.71367 -0.00005 0.00000 -0.00117 -0.00116 1.71251 A31 2.03140 -0.00004 0.00000 -0.00020 -0.00020 2.03121 A32 1.89630 0.00001 0.00000 0.00007 0.00007 1.89637 A33 1.89834 0.00002 0.00000 0.00001 0.00001 1.89835 A34 1.88550 0.00004 0.00000 0.00027 0.00027 1.88578 A35 1.88609 0.00003 0.00000 -0.00006 -0.00006 1.88604 A36 1.85890 -0.00007 0.00000 -0.00010 -0.00010 1.85881 A37 1.88886 -0.00009 0.00000 -0.00053 -0.00055 1.88831 A38 1.54488 -0.00002 0.00000 -0.00211 -0.00210 1.54277 A39 1.78127 0.00001 0.00000 -0.00237 -0.00236 1.77892 A40 2.29508 -0.00001 0.00000 0.00062 0.00061 2.29569 A41 1.90339 0.00007 0.00000 0.00062 0.00062 1.90401 A42 1.94263 -0.00001 0.00000 0.00155 0.00154 1.94417 A43 1.87595 0.00011 0.00000 0.00063 0.00061 1.87657 A44 1.51736 0.00001 0.00000 0.00272 0.00273 1.52009 A45 1.77249 0.00002 0.00000 0.00417 0.00418 1.77667 A46 2.30757 -0.00005 0.00000 -0.00162 -0.00163 2.30594 A47 1.90943 -0.00004 0.00000 -0.00088 -0.00088 1.90855 A48 1.95160 0.00003 0.00000 -0.00116 -0.00118 1.95042 A49 1.86941 0.00003 0.00000 0.00024 0.00024 1.86965 A50 1.87036 0.00000 0.00000 -0.00024 -0.00024 1.87011 D1 -0.01025 0.00000 0.00000 0.00470 0.00470 -0.00555 D2 2.94524 -0.00003 0.00000 0.00361 0.00361 2.94885 D3 -2.96041 0.00002 0.00000 0.00393 0.00393 -2.95649 D4 -0.00492 0.00000 0.00000 0.00284 0.00284 -0.00209 D5 0.62260 0.00000 0.00000 0.00037 0.00036 0.62296 D6 -2.95863 0.00003 0.00000 0.00157 0.00157 -2.95706 D7 -1.13959 -0.00002 0.00000 0.00009 0.00010 -1.13950 D8 -2.71183 -0.00003 0.00000 0.00113 0.00112 -2.71071 D9 -0.00988 0.00001 0.00000 0.00233 0.00233 -0.00755 D10 1.80916 -0.00005 0.00000 0.00085 0.00085 1.81001 D11 -0.61178 0.00000 0.00000 0.00039 0.00040 -0.61138 D12 2.93861 0.00008 0.00000 0.00417 0.00417 2.94279 D13 1.13382 -0.00003 0.00000 -0.00001 -0.00002 1.13381 D14 2.71745 0.00003 0.00000 0.00146 0.00147 2.71891 D15 -0.01535 0.00010 0.00000 0.00524 0.00524 -0.01010 D16 -1.82014 0.00000 0.00000 0.00106 0.00105 -1.81908 D17 0.59129 0.00000 0.00000 -0.01083 -0.01083 0.58046 D18 -1.51125 -0.00002 0.00000 -0.01215 -0.01215 -1.52341 D19 2.76777 -0.00002 0.00000 -0.01210 -0.01210 2.75567 D20 -2.94078 -0.00007 0.00000 -0.01446 -0.01446 -2.95524 D21 1.23986 -0.00009 0.00000 -0.01578 -0.01578 1.22408 D22 -0.76430 -0.00010 0.00000 -0.01572 -0.01572 -0.78003 D23 -1.17573 0.00003 0.00000 -0.01114 -0.01114 -1.18686 D24 3.00492 0.00001 0.00000 -0.01246 -0.01246 2.99246 D25 1.00076 0.00000 0.00000 -0.01241 -0.01241 0.98835 D26 -0.99334 -0.00002 0.00000 -0.00716 -0.00716 -1.00050 D27 2.95949 0.00001 0.00000 -0.00661 -0.00661 2.95288 D28 1.01080 -0.00002 0.00000 -0.00606 -0.00606 1.00474 D29 1.12171 0.00000 0.00000 -0.00588 -0.00590 1.11581 D30 -1.20865 0.00003 0.00000 -0.00533 -0.00534 -1.21399 D31 3.12585 0.00001 0.00000 -0.00478 -0.00480 3.12105 D32 -3.12351 0.00000 0.00000 -0.00682 -0.00683 -3.13034 D33 0.82932 0.00003 0.00000 -0.00628 -0.00628 0.82304 D34 -1.11937 0.00000 0.00000 -0.00573 -0.00573 -1.12511 D35 -0.00748 0.00002 0.00000 0.01475 0.01475 0.00726 D36 -2.09625 0.00001 0.00000 0.01596 0.01597 -2.08028 D37 2.17331 0.00001 0.00000 0.01565 0.01565 2.18896 D38 2.07949 0.00002 0.00000 0.01632 0.01631 2.09580 D39 -0.00928 0.00001 0.00000 0.01753 0.01753 0.00826 D40 -2.02290 0.00000 0.00000 0.01722 0.01722 -2.00568 D41 -2.19019 0.00002 0.00000 0.01612 0.01612 -2.17406 D42 2.00423 0.00001 0.00000 0.01734 0.01734 2.02158 D43 -0.00939 0.00001 0.00000 0.01703 0.01703 0.00764 D44 -0.58333 0.00000 0.00000 -0.01080 -0.01080 -0.59413 D45 2.97834 -0.00003 0.00000 -0.01182 -0.01182 2.96652 D46 1.20253 0.00001 0.00000 -0.01107 -0.01107 1.19146 D47 1.52121 -0.00001 0.00000 -0.01174 -0.01174 1.50947 D48 -1.20030 -0.00004 0.00000 -0.01276 -0.01276 -1.21307 D49 -2.97611 0.00000 0.00000 -0.01201 -0.01202 -2.98812 D50 -2.75753 -0.00001 0.00000 -0.01157 -0.01157 -2.76910 D51 0.80413 -0.00004 0.00000 -0.01259 -0.01259 0.79154 D52 -0.97167 0.00000 0.00000 -0.01185 -0.01184 -0.98351 D53 1.00569 0.00000 0.00000 -0.00730 -0.00729 0.99839 D54 -2.94620 -0.00004 0.00000 -0.00768 -0.00768 -2.95388 D55 -1.00058 -0.00005 0.00000 -0.00669 -0.00669 -1.00727 D56 -1.11178 0.00001 0.00000 -0.00613 -0.00611 -1.11790 D57 1.21952 -0.00002 0.00000 -0.00651 -0.00650 1.21302 D58 -3.11804 -0.00004 0.00000 -0.00552 -0.00551 -3.12355 D59 3.13534 -0.00001 0.00000 -0.00722 -0.00721 3.12813 D60 -0.81654 -0.00005 0.00000 -0.00760 -0.00760 -0.82414 D61 1.12908 -0.00006 0.00000 -0.00661 -0.00661 1.12247 D62 1.89614 -0.00004 0.00000 -0.00164 -0.00164 1.89451 D63 -2.16871 -0.00005 0.00000 -0.00165 -0.00165 -2.17036 D64 -0.14609 -0.00003 0.00000 -0.00164 -0.00163 -0.14772 D65 -1.89080 0.00000 0.00000 0.00221 0.00220 -1.88860 D66 2.17230 0.00002 0.00000 0.00248 0.00248 2.17478 D67 0.15007 -0.00001 0.00000 0.00224 0.00224 0.15231 D68 -0.00704 -0.00001 0.00000 0.00852 0.00852 0.00148 D69 1.77549 0.00008 0.00000 0.01223 0.01223 1.78772 D70 -1.91798 -0.00007 0.00000 0.00379 0.00379 -1.91418 D71 -1.83552 0.00010 0.00000 0.01176 0.01177 -1.82374 D72 -0.05298 0.00019 0.00000 0.01548 0.01548 -0.03750 D73 2.53673 0.00005 0.00000 0.00704 0.00705 2.54378 D74 1.91753 -0.00001 0.00000 0.00580 0.00581 1.92334 D75 -2.58312 0.00008 0.00000 0.00952 0.00952 -2.57361 D76 0.00659 -0.00006 0.00000 0.00108 0.00108 0.00767 D77 1.89668 -0.00003 0.00000 -0.00355 -0.00356 1.89311 D78 -0.09890 0.00004 0.00000 -0.00207 -0.00207 -0.10097 D79 -2.76082 -0.00005 0.00000 -0.00646 -0.00647 -2.76728 D80 -1.89087 -0.00005 0.00000 -0.00197 -0.00196 -1.89282 D81 0.08833 0.00006 0.00000 0.00038 0.00038 0.08870 D82 2.79838 -0.00007 0.00000 -0.00639 -0.00639 2.79199 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.031105 0.001800 NO RMS Displacement 0.007073 0.001200 NO Predicted change in Energy=-8.756467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931878 2.780221 -0.031317 2 6 0 -2.990189 1.373536 -0.021077 3 6 0 -3.323495 0.724644 -1.201314 4 6 0 -4.317305 1.345364 -2.152957 5 6 0 -4.254493 2.886509 -2.162823 6 6 0 -3.205144 3.435644 -1.225177 7 1 0 -2.511294 3.315245 0.814814 8 1 0 -2.612654 0.818646 0.832915 9 1 0 -3.200553 -0.353756 -1.287859 10 1 0 -5.332994 1.023280 -1.837000 11 1 0 -5.237531 3.294605 -1.843366 12 1 0 -3.004395 4.502386 -1.320474 13 1 0 -4.103339 3.259773 -3.192492 14 1 0 -4.189742 0.947227 -3.176612 15 6 0 0.116865 1.963666 -0.923219 16 6 0 -1.540738 2.715996 -2.338453 17 6 0 -1.584927 1.317408 -2.335407 18 1 0 -0.128238 1.976112 0.146825 19 1 0 -1.778409 3.434217 -3.100548 20 1 0 -1.893158 0.605784 -3.076398 21 1 0 1.183166 1.924224 -1.178668 22 8 0 -0.535794 0.818570 -1.536445 23 8 0 -0.452185 3.145703 -1.546765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407930 0.000000 3 C 2.397426 1.387483 0.000000 4 C 2.911972 2.511362 1.509495 0.000000 5 C 2.510762 2.911121 2.542620 1.542456 0.000000 6 C 1.389084 2.397572 2.713686 2.543020 1.510584 7 H 1.085854 2.167554 3.381664 3.993716 3.476906 8 H 2.167158 1.086157 2.156899 3.478318 3.993261 9 H 3.387166 2.152330 1.088830 2.209646 3.517906 10 H 3.480329 2.984793 2.128701 1.111391 2.177371 11 H 2.977272 3.473009 3.268098 2.177661 1.111288 12 H 2.152450 3.387970 3.793067 3.519027 2.209832 13 H 3.405190 3.854201 3.316599 2.188922 1.105619 14 H 3.851619 3.402655 2.168347 1.105736 2.189240 15 C 3.279799 3.288754 3.667231 4.642888 4.636488 16 C 2.694860 3.045215 2.904615 3.101993 2.724773 17 C 3.043507 2.708143 2.158739 2.738605 3.101362 18 H 2.922109 2.929515 3.686911 4.820282 4.815524 19 H 3.343409 3.898456 3.651872 3.421583 2.703758 20 H 3.883250 3.335851 2.361341 2.697445 3.407672 21 H 4.356917 4.365795 4.663635 5.616003 5.609161 22 O 3.443066 2.937411 2.809343 3.867482 4.300865 23 O 2.928999 3.451053 3.771642 4.306720 3.860603 6 7 8 9 10 6 C 0.000000 7 H 2.158120 0.000000 8 H 3.381636 2.498721 0.000000 9 H 3.789921 4.284609 2.493558 0.000000 10 H 3.274381 4.499690 3.817141 2.597131 0.000000 11 H 2.129002 3.807718 4.492531 4.215258 2.273339 12 H 1.089643 2.492369 4.284914 4.860212 4.218217 13 H 2.169796 4.312329 4.938132 4.183329 2.889863 14 H 3.312061 4.935197 4.310457 2.497687 1.762772 15 C 3.646044 3.428519 3.441708 4.063086 5.605380 16 C 2.127798 3.353232 3.847923 3.644462 4.183054 17 C 2.888709 3.843618 3.367975 2.549587 3.792482 18 H 3.671508 2.813972 2.825380 4.114088 5.650923 19 H 2.356394 3.985139 4.796802 4.433630 4.477080 20 H 3.627180 4.781715 3.980667 2.414305 3.680065 21 H 4.641531 4.422436 4.435879 4.941468 6.611008 22 O 3.751185 3.957828 3.150748 2.921828 4.810963 23 O 2.786802 3.137790 3.968085 4.457215 5.330216 11 12 13 14 15 11 H 0.000000 12 H 2.592113 0.000000 13 H 1.762881 2.501243 0.000000 14 H 2.895788 4.182039 2.314214 0.000000 15 C 5.593534 4.042916 4.963830 4.965661 0.000000 16 C 3.774411 2.523839 2.755358 3.293672 2.305761 17 C 4.182455 3.631676 3.293900 2.762195 2.303914 18 H 5.639518 4.099671 5.347920 5.347864 1.097827 19 H 3.683141 2.410952 2.333278 3.464886 3.239652 20 H 4.464858 4.416065 3.455725 2.323989 3.243488 21 H 6.598872 4.919623 5.812599 5.815019 1.097181 22 O 5.322714 4.439723 4.629183 4.007248 1.453704 23 O 4.796841 2.899236 4.006539 4.632389 1.452528 16 17 18 19 20 16 C 0.000000 17 C 1.399289 0.000000 18 H 2.952827 2.952509 0.000000 19 H 1.073834 2.259150 3.923591 0.000000 20 H 2.263130 1.072605 3.921977 2.830863 0.000000 21 H 3.064581 3.060818 1.865316 3.839873 3.847523 22 O 2.292019 1.409915 2.083124 3.291219 2.063775 23 O 1.412928 2.290791 2.083538 2.063093 3.296569 21 22 23 21 H 0.000000 22 O 2.074921 0.000000 23 O 2.074097 2.328658 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 0.594214 -0.692015 1.456646 2 6 0 0.605620 0.715843 1.448109 3 6 0 1.004837 1.359130 0.285389 4 6 0 2.086740 0.759159 -0.579537 5 6 0 2.075214 -0.783216 -0.568755 6 6 0 0.977213 -1.354389 0.297281 7 1 0 0.129263 -1.229112 2.277879 8 1 0 0.147387 1.269496 2.262498 9 1 0 0.853550 2.431450 0.172276 10 1 0 3.064908 1.119752 -0.194373 11 1 0 3.044428 -1.153370 -0.170547 12 1 0 0.819099 -2.428530 0.204856 13 1 0 2.013718 -1.175677 -1.600542 14 1 0 2.023112 1.138464 -1.616229 15 6 0 -2.404374 0.008544 0.327589 16 6 0 -0.621940 -0.706972 -0.948144 17 6 0 -0.623807 0.692217 -0.964771 18 1 0 -2.239662 0.019290 1.412937 19 1 0 -0.304639 -1.427294 -1.678607 20 1 0 -0.284462 1.403463 -1.692407 21 1 0 -3.449316 0.008367 -0.006930 22 8 0 -1.745456 1.166392 -0.254192 23 8 0 -1.752004 -1.162156 -0.232514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531973 1.0814253 0.9942672 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 382.1372548100 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000035 -0.000176 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614668954739E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9998 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 -0.000120246 0.000422665 -0.000223394 2 6 -0.000166536 -0.000480523 -0.000199215 3 6 -0.000014011 0.000069454 0.000282008 4 6 -0.000059552 -0.000050925 0.000012071 5 6 0.000014006 0.000029705 0.000021538 6 6 -0.000308107 0.000060451 0.000395567 7 1 0.000037579 0.000003323 -0.000012786 8 1 0.000062431 -0.000000387 -0.000020949 9 1 -0.000106374 -0.000040818 0.000102796 10 1 0.000017406 -0.000029047 0.000003503 11 1 -0.000003910 -0.000009285 -0.000011997 12 1 0.000069301 -0.000071509 -0.000002610 13 1 0.000021173 0.000013552 0.000003921 14 1 0.000000586 0.000024246 -0.000016621 15 6 -0.000031109 0.000017558 -0.000061480 16 6 0.000688360 -0.000459971 -0.000323870 17 6 -0.000169147 0.000439902 0.000079261 18 1 0.000005326 0.000006256 -0.000001414 19 1 -0.000147754 -0.000039378 0.000078507 20 1 0.000154055 0.000056006 -0.000098755 21 1 0.000008810 -0.000002174 0.000039535 22 8 0.000032080 0.000045806 -0.000026964 23 8 0.000015633 -0.000004906 -0.000018653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688360 RMS 0.000171405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370091 RMS 0.000067781 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07295 0.00147 0.00453 0.00567 0.00639 Eigenvalues --- 0.01076 0.01324 0.01726 0.01781 0.02297 Eigenvalues --- 0.02415 0.02578 0.02888 0.03036 0.03149 Eigenvalues --- 0.03456 0.03672 0.04009 0.04338 0.04583 Eigenvalues --- 0.04825 0.05485 0.05907 0.06439 0.06505 Eigenvalues --- 0.06839 0.06961 0.07381 0.07656 0.08409 Eigenvalues --- 0.08854 0.08959 0.09356 0.10193 0.10289 Eigenvalues --- 0.10781 0.10881 0.12948 0.15332 0.20996 Eigenvalues --- 0.24516 0.24717 0.24771 0.25304 0.25744 Eigenvalues --- 0.25747 0.26328 0.26370 0.26657 0.26936 Eigenvalues --- 0.27112 0.27617 0.31135 0.31812 0.33772 Eigenvalues --- 0.34211 0.36228 0.36704 0.39515 0.44196 Eigenvalues --- 0.46465 0.52531 0.58135 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 0.60718 0.47880 -0.18325 0.15741 0.14959 R21 D69 D79 R4 D17 1 -0.14173 -0.13823 -0.12728 -0.12425 -0.11743 RFO step: Lambda0=3.069180477D-06 Lambda=-9.08698377D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286011 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66060 0.00032 0.00000 -0.00003 -0.00003 2.66057 R2 2.62499 -0.00026 0.00000 -0.00048 -0.00048 2.62451 R3 2.05197 0.00001 0.00000 0.00008 0.00008 2.05205 R4 2.62196 -0.00030 0.00000 0.00058 0.00058 2.62254 R5 2.05254 0.00001 0.00000 -0.00007 -0.00007 2.05247 R6 2.85253 0.00001 0.00000 0.00047 0.00048 2.85301 R7 2.05759 0.00002 0.00000 0.00031 0.00031 2.05790 R8 4.07943 0.00032 0.00000 -0.01165 -0.01165 4.06778 R9 2.91482 0.00003 0.00000 0.00011 0.00012 2.91494 R10 2.10023 -0.00001 0.00000 -0.00016 -0.00016 2.10007 R11 2.08954 0.00001 0.00000 0.00005 0.00005 2.08959 R12 2.85459 -0.00002 0.00000 -0.00032 -0.00032 2.85427 R13 2.10003 0.00000 0.00000 0.00007 0.00007 2.10010 R14 2.08932 0.00000 0.00000 -0.00003 -0.00003 2.08929 R15 2.05913 -0.00006 0.00000 -0.00033 -0.00033 2.05879 R16 4.02096 0.00037 0.00000 0.00926 0.00926 4.03021 R17 2.07459 0.00000 0.00000 0.00002 0.00002 2.07462 R18 2.07337 0.00000 0.00000 -0.00002 -0.00002 2.07335 R19 2.74710 -0.00004 0.00000 -0.00041 -0.00042 2.74669 R20 2.74488 -0.00008 0.00000 0.00033 0.00033 2.74521 R21 2.64427 -0.00032 0.00000 -0.00001 -0.00001 2.64427 R22 2.02925 -0.00005 0.00000 -0.00043 -0.00043 2.02882 R23 2.67005 0.00000 0.00000 -0.00097 -0.00097 2.66908 R24 2.02693 -0.00001 0.00000 0.00046 0.00046 2.02739 R25 2.66435 0.00001 0.00000 0.00106 0.00106 2.66542 A1 2.05955 0.00000 0.00000 0.00015 0.00016 2.05970 A2 2.09747 0.00000 0.00000 -0.00013 -0.00013 2.09734 A3 2.10997 -0.00001 0.00000 0.00007 0.00006 2.11004 A4 2.06125 -0.00002 0.00000 -0.00021 -0.00021 2.06104 A5 2.09641 0.00001 0.00000 0.00014 0.00014 2.09655 A6 2.10992 0.00001 0.00000 -0.00012 -0.00012 2.10980 A7 2.09684 0.00002 0.00000 -0.00022 -0.00022 2.09662 A8 2.09865 -0.00002 0.00000 -0.00098 -0.00098 2.09767 A9 1.69612 -0.00002 0.00000 0.00181 0.00182 1.69794 A10 2.01695 -0.00001 0.00000 -0.00064 -0.00064 2.01631 A11 1.65702 -0.00001 0.00000 0.00117 0.00117 1.65819 A12 1.71052 0.00006 0.00000 0.00162 0.00162 1.71214 A13 1.96935 -0.00001 0.00000 -0.00015 -0.00015 1.96919 A14 1.87893 -0.00001 0.00000 0.00030 0.00030 1.87924 A15 1.93866 0.00002 0.00000 -0.00017 -0.00017 1.93849 A16 1.90561 0.00003 0.00000 0.00030 0.00030 1.90591 A17 1.92745 -0.00002 0.00000 -0.00027 -0.00026 1.92718 A18 1.83824 0.00000 0.00000 0.00002 0.00002 1.83826 A19 1.96875 0.00001 0.00000 0.00002 0.00002 1.96877 A20 1.90610 0.00000 0.00000 -0.00014 -0.00014 1.90596 A21 1.92713 0.00000 0.00000 0.00010 0.00011 1.92724 A22 1.87818 0.00001 0.00000 -0.00012 -0.00012 1.87806 A23 1.93947 -0.00002 0.00000 0.00005 0.00005 1.93952 A24 1.83866 0.00000 0.00000 0.00009 0.00009 1.83875 A25 2.09279 -0.00001 0.00000 -0.00010 -0.00010 2.09269 A26 2.09537 0.00000 0.00000 0.00061 0.00060 2.09597 A27 1.70743 -0.00001 0.00000 -0.00150 -0.00149 1.70594 A28 2.01482 0.00001 0.00000 0.00078 0.00078 2.01560 A29 1.66661 0.00002 0.00000 -0.00085 -0.00085 1.66576 A30 1.71251 -0.00003 0.00000 -0.00067 -0.00067 1.71183 A31 2.03121 -0.00002 0.00000 -0.00017 -0.00017 2.03103 A32 1.89637 0.00001 0.00000 0.00029 0.00029 1.89666 A33 1.89835 0.00001 0.00000 -0.00023 -0.00023 1.89812 A34 1.88578 0.00003 0.00000 0.00019 0.00019 1.88596 A35 1.88604 0.00002 0.00000 -0.00002 -0.00002 1.88602 A36 1.85881 -0.00006 0.00000 -0.00004 -0.00004 1.85877 A37 1.88831 -0.00005 0.00000 -0.00171 -0.00171 1.88659 A38 1.54277 -0.00001 0.00000 -0.00342 -0.00342 1.53935 A39 1.77892 -0.00001 0.00000 -0.00082 -0.00081 1.77810 A40 2.29569 -0.00001 0.00000 0.00131 0.00130 2.29699 A41 1.90401 0.00006 0.00000 0.00083 0.00084 1.90485 A42 1.94417 -0.00002 0.00000 0.00135 0.00134 1.94551 A43 1.87657 0.00008 0.00000 0.00189 0.00188 1.87845 A44 1.52009 0.00001 0.00000 0.00467 0.00468 1.52477 A45 1.77667 -0.00001 0.00000 0.00203 0.00203 1.77871 A46 2.30594 -0.00004 0.00000 -0.00228 -0.00230 2.30364 A47 1.90855 -0.00001 0.00000 -0.00089 -0.00089 1.90765 A48 1.95042 0.00001 0.00000 -0.00140 -0.00142 1.94901 A49 1.86965 0.00001 0.00000 0.00009 0.00009 1.86974 A50 1.87011 -0.00001 0.00000 -0.00021 -0.00021 1.86990 D1 -0.00555 -0.00001 0.00000 0.00339 0.00339 -0.00216 D2 2.94885 -0.00003 0.00000 0.00223 0.00223 2.95109 D3 -2.95649 0.00002 0.00000 0.00287 0.00287 -2.95362 D4 -0.00209 -0.00001 0.00000 0.00171 0.00171 -0.00038 D5 0.62296 0.00001 0.00000 -0.00104 -0.00104 0.62192 D6 -2.95706 0.00003 0.00000 0.00248 0.00248 -2.95459 D7 -1.13950 -0.00001 0.00000 0.00090 0.00090 -1.13859 D8 -2.71071 -0.00002 0.00000 -0.00054 -0.00054 -2.71125 D9 -0.00755 0.00001 0.00000 0.00298 0.00298 -0.00457 D10 1.81001 -0.00004 0.00000 0.00141 0.00141 1.81142 D11 -0.61138 -0.00001 0.00000 -0.00194 -0.00194 -0.61333 D12 2.94279 0.00003 0.00000 0.00330 0.00330 2.94608 D13 1.13381 -0.00003 0.00000 0.00050 0.00050 1.13430 D14 2.71891 0.00002 0.00000 -0.00081 -0.00080 2.71811 D15 -0.01010 0.00006 0.00000 0.00444 0.00444 -0.00567 D16 -1.81908 0.00000 0.00000 0.00164 0.00163 -1.81745 D17 0.58046 0.00002 0.00000 -0.00187 -0.00187 0.57858 D18 -1.52341 0.00000 0.00000 -0.00236 -0.00236 -1.52577 D19 2.75567 -0.00001 0.00000 -0.00247 -0.00247 2.75320 D20 -2.95524 -0.00003 0.00000 -0.00696 -0.00697 -2.96220 D21 1.22408 -0.00005 0.00000 -0.00746 -0.00746 1.21663 D22 -0.78003 -0.00005 0.00000 -0.00756 -0.00756 -0.78759 D23 -1.18686 0.00004 0.00000 -0.00467 -0.00467 -1.19154 D24 2.99246 0.00002 0.00000 -0.00516 -0.00516 2.98730 D25 0.98835 0.00002 0.00000 -0.00527 -0.00527 0.98308 D26 -1.00050 -0.00001 0.00000 -0.00244 -0.00244 -1.00294 D27 2.95288 0.00001 0.00000 -0.00223 -0.00223 2.95065 D28 1.00474 0.00001 0.00000 -0.00182 -0.00182 1.00292 D29 1.11581 0.00001 0.00000 -0.00210 -0.00211 1.11370 D30 -1.21399 0.00003 0.00000 -0.00190 -0.00190 -1.21589 D31 3.12105 0.00002 0.00000 -0.00148 -0.00148 3.11956 D32 -3.13034 0.00000 0.00000 -0.00225 -0.00225 -3.13260 D33 0.82304 0.00003 0.00000 -0.00205 -0.00205 0.82099 D34 -1.12511 0.00002 0.00000 -0.00163 -0.00163 -1.12674 D35 0.00726 0.00000 0.00000 0.00370 0.00370 0.01096 D36 -2.08028 -0.00001 0.00000 0.00394 0.00394 -2.07634 D37 2.18896 -0.00001 0.00000 0.00386 0.00386 2.19282 D38 2.09580 0.00000 0.00000 0.00419 0.00419 2.09999 D39 0.00826 -0.00001 0.00000 0.00443 0.00443 0.01269 D40 -2.00568 -0.00001 0.00000 0.00435 0.00435 -2.00133 D41 -2.17406 0.00000 0.00000 0.00424 0.00424 -2.16982 D42 2.02158 -0.00001 0.00000 0.00448 0.00448 2.02606 D43 0.00764 -0.00001 0.00000 0.00440 0.00440 0.01204 D44 -0.59413 0.00000 0.00000 -0.00271 -0.00271 -0.59683 D45 2.96652 -0.00002 0.00000 -0.00604 -0.00604 2.96048 D46 1.19146 0.00000 0.00000 -0.00501 -0.00500 1.18646 D47 1.50947 0.00000 0.00000 -0.00296 -0.00296 1.50652 D48 -1.21307 -0.00002 0.00000 -0.00629 -0.00629 -1.21936 D49 -2.98812 0.00000 0.00000 -0.00526 -0.00525 -2.99338 D50 -2.76910 0.00000 0.00000 -0.00290 -0.00290 -2.77200 D51 0.79154 -0.00002 0.00000 -0.00623 -0.00623 0.78531 D52 -0.98351 0.00000 0.00000 -0.00519 -0.00519 -0.98871 D53 0.99839 0.00001 0.00000 -0.00263 -0.00262 0.99577 D54 -2.95388 -0.00002 0.00000 -0.00313 -0.00313 -2.95701 D55 -1.00727 -0.00003 0.00000 -0.00253 -0.00253 -1.00980 D56 -1.11790 0.00002 0.00000 -0.00205 -0.00204 -1.11994 D57 1.21302 -0.00001 0.00000 -0.00255 -0.00255 1.21047 D58 -3.12355 -0.00003 0.00000 -0.00195 -0.00195 -3.12550 D59 3.12813 0.00000 0.00000 -0.00255 -0.00254 3.12559 D60 -0.82414 -0.00003 0.00000 -0.00305 -0.00305 -0.82719 D61 1.12247 -0.00004 0.00000 -0.00245 -0.00245 1.12003 D62 1.89451 -0.00003 0.00000 -0.00180 -0.00180 1.89271 D63 -2.17036 -0.00003 0.00000 -0.00170 -0.00170 -2.17206 D64 -0.14772 -0.00002 0.00000 -0.00165 -0.00165 -0.14937 D65 -1.88860 0.00000 0.00000 0.00067 0.00067 -1.88793 D66 2.17478 0.00001 0.00000 0.00105 0.00105 2.17583 D67 0.15231 -0.00001 0.00000 0.00086 0.00086 0.15318 D68 0.00148 -0.00002 0.00000 0.00295 0.00295 0.00443 D69 1.78772 0.00006 0.00000 0.01039 0.01038 1.79810 D70 -1.91418 -0.00004 0.00000 0.00010 0.00010 -1.91409 D71 -1.82374 0.00005 0.00000 0.00889 0.00889 -1.81485 D72 -0.03750 0.00013 0.00000 0.01632 0.01632 -0.02118 D73 2.54378 0.00003 0.00000 0.00603 0.00604 2.54982 D74 1.92334 -0.00002 0.00000 0.00157 0.00157 1.92490 D75 -2.57361 0.00006 0.00000 0.00900 0.00900 -2.56461 D76 0.00767 -0.00004 0.00000 -0.00129 -0.00129 0.00639 D77 1.89311 -0.00001 0.00000 -0.00175 -0.00175 1.89136 D78 -0.10097 0.00002 0.00000 0.00024 0.00024 -0.10073 D79 -2.76728 -0.00003 0.00000 -0.00553 -0.00553 -2.77281 D80 -1.89282 -0.00004 0.00000 -0.00091 -0.00091 -1.89373 D81 0.08870 0.00004 0.00000 0.00184 0.00183 0.09054 D82 2.79199 -0.00005 0.00000 -0.00656 -0.00656 2.78542 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.010054 0.001800 NO RMS Displacement 0.002860 0.001200 NO Predicted change in Energy=-3.016039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931742 2.780855 -0.030985 2 6 0 -2.990423 1.374197 -0.021372 3 6 0 -3.321650 0.725934 -1.202899 4 6 0 -4.315473 1.346658 -2.154925 5 6 0 -4.256217 2.888027 -2.160776 6 6 0 -3.206427 3.437024 -1.223813 7 1 0 -2.510222 3.315256 0.815131 8 1 0 -2.613783 0.818751 0.832605 9 1 0 -3.201376 -0.353064 -1.287785 10 1 0 -5.330947 1.021129 -1.842115 11 1 0 -5.239573 3.292865 -1.838045 12 1 0 -3.003578 4.503104 -1.320056 13 1 0 -4.108093 3.264508 -3.189697 14 1 0 -4.184615 0.951660 -3.179408 15 6 0 0.116836 1.963894 -0.923331 16 6 0 -1.540041 2.712773 -2.340511 17 6 0 -1.586455 1.314279 -2.332733 18 1 0 -0.128688 1.980252 0.146577 19 1 0 -1.781884 3.429873 -3.102027 20 1 0 -1.889862 0.602093 -3.075525 21 1 0 1.183255 1.923140 -1.178025 22 8 0 -0.536144 0.817413 -1.533097 23 8 0 -0.451322 3.144386 -1.551007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407914 0.000000 3 C 2.397522 1.387791 0.000000 4 C 2.912517 2.511686 1.509747 0.000000 5 C 2.510325 2.910492 2.542752 1.542518 0.000000 6 C 1.388830 2.397452 2.713618 2.542948 1.510416 7 H 1.085898 2.167496 3.381634 3.994439 3.476643 8 H 2.167196 1.086119 2.157074 3.478473 3.992471 9 H 3.387285 2.152146 1.088994 2.209570 3.518447 10 H 3.483248 2.986271 2.129087 1.111308 2.177590 11 H 2.975518 3.469909 3.266646 2.177635 1.111323 12 H 2.152442 3.387744 3.792349 3.518697 2.210065 13 H 3.405171 3.854964 3.318165 2.189042 1.105603 14 H 3.850742 3.402620 2.168467 1.105764 2.189122 15 C 3.279868 3.288819 3.665228 4.641462 4.637767 16 C 2.697290 3.045291 2.901003 3.098989 2.727752 17 C 3.042809 2.705015 2.152575 2.734997 3.103850 18 H 2.920548 2.930023 3.686382 4.819494 4.815021 19 H 3.342857 3.895741 3.645388 3.414067 2.702197 20 H 3.886096 3.336949 2.360526 2.699161 3.414951 21 H 4.357129 4.365635 4.661340 5.614506 5.611119 22 O 3.442432 2.935780 2.806501 3.866536 4.303530 23 O 2.931741 3.452591 3.769466 4.304440 3.861964 6 7 8 9 10 6 C 0.000000 7 H 2.157967 0.000000 8 H 3.381632 2.498713 0.000000 9 H 3.790632 4.284451 2.492884 0.000000 10 H 3.276039 4.503383 3.818123 2.594371 0.000000 11 H 2.128790 3.806469 4.488696 4.213055 2.273576 12 H 1.089466 2.492670 4.284897 4.860302 4.220585 13 H 2.169669 4.312124 4.938988 4.186434 2.888615 14 H 3.310323 4.934219 4.310618 2.499460 1.762741 15 C 3.647531 3.427807 3.442520 4.063453 5.604580 16 C 2.132697 3.355937 3.848234 3.642474 4.181031 17 C 2.891378 3.842695 3.364568 2.545569 3.787858 18 H 3.670509 2.810854 2.827617 4.116209 5.651399 19 H 2.357342 3.985942 4.794929 4.429113 4.470489 20 H 3.633045 4.783649 3.980513 2.414210 3.679396 21 H 4.643625 4.421813 4.436192 4.941472 6.609801 22 O 3.753457 3.956056 3.148512 2.921242 4.809068 23 O 2.789857 3.141158 3.970696 4.456932 5.329512 11 12 13 14 15 11 H 0.000000 12 H 2.594739 0.000000 13 H 1.762957 2.499927 0.000000 14 H 2.897142 4.179090 2.314136 0.000000 15 C 5.594103 4.042519 4.967700 4.961551 0.000000 16 C 3.778295 2.527559 2.760510 3.286189 2.305312 17 C 4.183873 3.633505 3.300975 2.756590 2.304261 18 H 5.637626 4.096435 5.349365 5.345159 1.097840 19 H 3.684024 2.412422 2.333726 3.452628 3.240517 20 H 4.471260 4.420398 3.467280 2.323549 3.242419 21 H 6.600341 4.919955 5.817599 5.810623 1.097169 22 O 5.323824 4.440488 4.635884 4.004960 1.453484 23 O 4.799145 2.900597 4.008953 4.625712 1.452702 16 17 18 19 20 16 C 0.000000 17 C 1.399286 0.000000 18 H 2.951967 2.952217 0.000000 19 H 1.073605 2.259589 3.922740 0.000000 20 H 2.262209 1.072848 3.922117 2.829964 0.000000 21 H 3.064512 3.061920 1.865215 3.842406 3.845741 22 O 2.291750 1.410478 2.083152 3.292166 2.063493 23 O 1.412415 2.291051 2.083529 2.063386 3.294966 21 22 23 21 H 0.000000 22 O 2.074859 0.000000 23 O 2.074222 2.328587 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 0.595175 -0.693987 1.456039 2 6 0 0.605084 0.713874 1.448815 3 6 0 1.001368 1.358563 0.285502 4 6 0 2.084048 0.761228 -0.580714 5 6 0 2.077869 -0.781224 -0.567754 6 6 0 0.980332 -1.354950 0.296888 7 1 0 0.130076 -1.232240 2.276491 8 1 0 0.147047 1.266384 2.264039 9 1 0 0.851128 2.431540 0.175702 10 1 0 3.061664 1.126023 -0.198353 11 1 0 3.047583 -1.147292 -0.166897 12 1 0 0.821623 -2.428601 0.201909 13 1 0 2.019886 -1.175466 -1.599049 14 1 0 2.016695 1.138591 -1.617909 15 6 0 -2.404281 0.004435 0.327766 16 6 0 -0.621687 -0.703528 -0.951144 17 6 0 -0.623590 0.695722 -0.960986 18 1 0 -2.238922 0.010034 1.413066 19 1 0 -0.299397 -1.421152 -1.681741 20 1 0 -0.289969 1.408785 -1.689848 21 1 0 -3.449471 0.004609 -0.005936 22 8 0 -1.746975 1.165404 -0.249050 23 8 0 -1.751005 -1.163155 -0.238193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532882 1.0814310 0.9942628 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 382.1395545987 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000939 -0.000021 -0.000550 Ang= -0.12 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) = -0.615076812437E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9998 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 -0.000068544 0.000243007 -0.000107382 2 6 -0.000103935 -0.000280347 -0.000098001 3 6 -0.000004299 0.000049626 0.000153404 4 6 -0.000034908 -0.000022828 0.000007909 5 6 0.000011622 0.000010602 0.000021066 6 6 -0.000178682 0.000019672 0.000198420 7 1 0.000024040 0.000002796 -0.000005784 8 1 0.000039601 -0.000002011 -0.000012117 9 1 -0.000044329 -0.000018930 0.000049806 10 1 0.000013244 -0.000009363 0.000018359 11 1 -0.000003540 0.000001757 -0.000023127 12 1 0.000027218 -0.000038342 0.000002888 13 1 0.000027784 0.000000575 0.000002602 14 1 -0.000018512 0.000007707 -0.000009347 15 6 -0.000016287 0.000010741 -0.000034328 16 6 0.000388922 -0.000213653 -0.000177454 17 6 -0.000098770 0.000200073 0.000035783 18 1 0.000003254 0.000003365 -0.000000624 19 1 -0.000064959 -0.000022735 0.000035391 20 1 0.000077181 0.000035124 -0.000060031 21 1 0.000005210 -0.000000438 0.000022970 22 8 0.000020987 0.000028646 -0.000022684 23 8 -0.000002296 -0.000005043 0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388922 RMS 0.000092192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210129 RMS 0.000036846 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07196 0.00205 0.00352 0.00491 0.00569 Eigenvalues --- 0.01070 0.01314 0.01724 0.01781 0.02292 Eigenvalues --- 0.02414 0.02571 0.02887 0.03036 0.03148 Eigenvalues --- 0.03457 0.03672 0.04004 0.04336 0.04580 Eigenvalues --- 0.04788 0.05484 0.05907 0.06438 0.06504 Eigenvalues --- 0.06826 0.06961 0.07375 0.07634 0.08375 Eigenvalues --- 0.08829 0.08958 0.09356 0.10191 0.10288 Eigenvalues --- 0.10773 0.10868 0.12931 0.15332 0.20993 Eigenvalues --- 0.24517 0.24717 0.24771 0.25304 0.25743 Eigenvalues --- 0.25747 0.26327 0.26370 0.26657 0.26936 Eigenvalues --- 0.27111 0.27617 0.31135 0.31811 0.33772 Eigenvalues --- 0.34207 0.36221 0.36679 0.39503 0.44197 Eigenvalues --- 0.46422 0.52530 0.58135 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 R21 1 0.58426 0.50680 0.17357 -0.16792 -0.14191 D79 D82 R4 D17 D69 1 -0.14140 0.13914 -0.12307 -0.11991 -0.11936 RFO step: Lambda0=9.428065690D-07 Lambda=-3.70394425D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149449 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66057 0.00018 0.00000 0.00000 0.00000 2.66058 R2 2.62451 -0.00013 0.00000 -0.00049 -0.00049 2.62402 R3 2.05205 0.00001 0.00000 0.00010 0.00010 2.05215 R4 2.62254 -0.00016 0.00000 0.00055 0.00055 2.62309 R5 2.05247 0.00001 0.00000 -0.00009 -0.00009 2.05237 R6 2.85301 0.00001 0.00000 0.00036 0.00036 2.85337 R7 2.05790 0.00001 0.00000 0.00023 0.00023 2.05813 R8 4.06778 0.00018 0.00000 -0.01060 -0.01060 4.05718 R9 2.91494 0.00001 0.00000 0.00000 0.00000 2.91493 R10 2.10007 0.00000 0.00000 -0.00006 -0.00006 2.10001 R11 2.08959 0.00000 0.00000 -0.00002 -0.00002 2.08957 R12 2.85427 -0.00002 0.00000 -0.00036 -0.00036 2.85391 R13 2.10010 0.00000 0.00000 0.00002 0.00002 2.10012 R14 2.08929 0.00000 0.00000 0.00004 0.00004 2.08932 R15 2.05879 -0.00003 0.00000 -0.00026 -0.00026 2.05854 R16 4.03021 0.00021 0.00000 0.00980 0.00980 4.04001 R17 2.07462 0.00000 0.00000 0.00001 0.00001 2.07463 R18 2.07335 0.00000 0.00000 -0.00001 -0.00001 2.07333 R19 2.74669 -0.00002 0.00000 -0.00042 -0.00042 2.74626 R20 2.74521 -0.00004 0.00000 0.00035 0.00035 2.74555 R21 2.64427 -0.00015 0.00000 0.00010 0.00010 2.64437 R22 2.02882 -0.00003 0.00000 -0.00041 -0.00041 2.02841 R23 2.66908 -0.00001 0.00000 -0.00095 -0.00095 2.66812 R24 2.02739 0.00000 0.00000 0.00038 0.00038 2.02777 R25 2.66542 0.00000 0.00000 0.00097 0.00097 2.66639 A1 2.05970 0.00000 0.00000 0.00024 0.00024 2.05994 A2 2.09734 0.00000 0.00000 -0.00018 -0.00018 2.09716 A3 2.11004 -0.00001 0.00000 -0.00001 -0.00001 2.11002 A4 2.06104 -0.00002 0.00000 -0.00034 -0.00034 2.06069 A5 2.09655 0.00001 0.00000 0.00020 0.00020 2.09674 A6 2.10980 0.00000 0.00000 0.00000 0.00000 2.10980 A7 2.09662 0.00001 0.00000 -0.00069 -0.00070 2.09592 A8 2.09767 -0.00001 0.00000 -0.00064 -0.00065 2.09703 A9 1.69794 0.00000 0.00000 0.00211 0.00212 1.70005 A10 2.01631 0.00000 0.00000 -0.00034 -0.00034 2.01597 A11 1.65819 0.00000 0.00000 0.00177 0.00177 1.65996 A12 1.71214 0.00003 0.00000 0.00023 0.00023 1.71237 A13 1.96919 -0.00001 0.00000 -0.00013 -0.00013 1.96907 A14 1.87924 -0.00001 0.00000 -0.00004 -0.00004 1.87919 A15 1.93849 0.00001 0.00000 0.00008 0.00008 1.93857 A16 1.90591 0.00002 0.00000 0.00011 0.00011 1.90602 A17 1.92718 -0.00001 0.00000 -0.00008 -0.00008 1.92710 A18 1.83826 0.00000 0.00000 0.00008 0.00008 1.83834 A19 1.96877 0.00001 0.00000 0.00006 0.00006 1.96883 A20 1.90596 0.00000 0.00000 -0.00004 -0.00004 1.90591 A21 1.92724 0.00000 0.00000 0.00002 0.00002 1.92726 A22 1.87806 0.00000 0.00000 0.00012 0.00012 1.87818 A23 1.93952 -0.00001 0.00000 -0.00012 -0.00012 1.93940 A24 1.83875 0.00000 0.00000 -0.00005 -0.00004 1.83871 A25 2.09269 0.00000 0.00000 0.00065 0.00064 2.09334 A26 2.09597 0.00000 0.00000 0.00046 0.00046 2.09644 A27 1.70594 0.00000 0.00000 -0.00197 -0.00196 1.70397 A28 2.01560 0.00001 0.00000 0.00038 0.00038 2.01598 A29 1.66576 0.00001 0.00000 -0.00149 -0.00149 1.66427 A30 1.71183 -0.00002 0.00000 -0.00007 -0.00007 1.71176 A31 2.03103 -0.00001 0.00000 -0.00009 -0.00009 2.03094 A32 1.89666 0.00000 0.00000 0.00035 0.00035 1.89702 A33 1.89812 0.00001 0.00000 -0.00033 -0.00032 1.89779 A34 1.88596 0.00002 0.00000 0.00010 0.00010 1.88606 A35 1.88602 0.00001 0.00000 0.00000 0.00000 1.88602 A36 1.85877 -0.00003 0.00000 -0.00003 -0.00003 1.85873 A37 1.88659 -0.00003 0.00000 -0.00186 -0.00187 1.88473 A38 1.53935 0.00000 0.00000 -0.00351 -0.00350 1.53585 A39 1.77810 -0.00001 0.00000 -0.00030 -0.00030 1.77781 A40 2.29699 -0.00001 0.00000 0.00151 0.00150 2.29849 A41 1.90485 0.00004 0.00000 0.00071 0.00071 1.90556 A42 1.94551 -0.00001 0.00000 0.00112 0.00112 1.94663 A43 1.87845 0.00004 0.00000 0.00186 0.00186 1.88031 A44 1.52477 0.00001 0.00000 0.00432 0.00432 1.52909 A45 1.77871 -0.00001 0.00000 0.00068 0.00068 1.77939 A46 2.30364 -0.00003 0.00000 -0.00195 -0.00197 2.30167 A47 1.90765 -0.00001 0.00000 -0.00079 -0.00080 1.90686 A48 1.94901 0.00001 0.00000 -0.00107 -0.00108 1.94793 A49 1.86974 0.00001 0.00000 0.00008 0.00008 1.86982 A50 1.86990 -0.00001 0.00000 -0.00006 -0.00006 1.86984 D1 -0.00216 -0.00001 0.00000 0.00205 0.00205 -0.00011 D2 2.95109 -0.00002 0.00000 0.00115 0.00115 2.95224 D3 -2.95362 0.00001 0.00000 0.00174 0.00174 -2.95188 D4 -0.00038 0.00000 0.00000 0.00085 0.00084 0.00047 D5 0.62192 0.00001 0.00000 -0.00177 -0.00177 0.62015 D6 -2.95459 0.00002 0.00000 0.00223 0.00223 -2.95236 D7 -1.13859 -0.00001 0.00000 0.00103 0.00103 -1.13756 D8 -2.71125 -0.00001 0.00000 -0.00148 -0.00148 -2.71273 D9 -0.00457 0.00000 0.00000 0.00252 0.00252 -0.00205 D10 1.81142 -0.00003 0.00000 0.00132 0.00132 1.81275 D11 -0.61333 -0.00001 0.00000 -0.00224 -0.00224 -0.61556 D12 2.94608 0.00002 0.00000 0.00242 0.00242 2.94850 D13 1.13430 -0.00001 0.00000 0.00098 0.00098 1.13529 D14 2.71811 0.00001 0.00000 -0.00136 -0.00136 2.71675 D15 -0.00567 0.00003 0.00000 0.00330 0.00330 -0.00237 D16 -1.81745 0.00000 0.00000 0.00186 0.00186 -1.81558 D17 0.57858 0.00002 0.00000 0.00234 0.00234 0.58092 D18 -1.52577 0.00001 0.00000 0.00231 0.00231 -1.52346 D19 2.75320 0.00001 0.00000 0.00220 0.00220 2.75539 D20 -2.96220 -0.00001 0.00000 -0.00217 -0.00217 -2.96438 D21 1.21663 -0.00002 0.00000 -0.00221 -0.00221 1.21442 D22 -0.78759 -0.00002 0.00000 -0.00232 -0.00232 -0.78991 D23 -1.19154 0.00002 0.00000 -0.00108 -0.00108 -1.19262 D24 2.98730 0.00001 0.00000 -0.00111 -0.00111 2.98618 D25 0.98308 0.00001 0.00000 -0.00122 -0.00122 0.98185 D26 -1.00294 0.00000 0.00000 0.00030 0.00030 -1.00264 D27 2.95065 0.00001 0.00000 0.00026 0.00026 2.95090 D28 1.00292 0.00000 0.00000 0.00043 0.00043 1.00335 D29 1.11370 0.00001 0.00000 0.00033 0.00034 1.11404 D30 -1.21589 0.00002 0.00000 0.00029 0.00029 -1.21560 D31 3.11956 0.00001 0.00000 0.00046 0.00046 3.12003 D32 -3.13260 0.00001 0.00000 0.00039 0.00039 -3.13220 D33 0.82099 0.00002 0.00000 0.00035 0.00034 0.82134 D34 -1.12674 0.00001 0.00000 0.00052 0.00052 -1.12622 D35 0.01096 -0.00001 0.00000 -0.00216 -0.00216 0.00880 D36 -2.07634 -0.00001 0.00000 -0.00232 -0.00232 -2.07867 D37 2.19282 -0.00001 0.00000 -0.00226 -0.00226 2.19056 D38 2.09999 -0.00001 0.00000 -0.00222 -0.00222 2.09777 D39 0.01269 -0.00001 0.00000 -0.00238 -0.00238 0.01031 D40 -2.00133 -0.00002 0.00000 -0.00232 -0.00231 -2.00365 D41 -2.16982 -0.00001 0.00000 -0.00211 -0.00211 -2.17193 D42 2.02606 -0.00001 0.00000 -0.00227 -0.00227 2.02379 D43 0.01204 -0.00001 0.00000 -0.00220 -0.00220 0.00984 D44 -0.59683 0.00000 0.00000 0.00189 0.00189 -0.59495 D45 2.96048 -0.00001 0.00000 -0.00195 -0.00195 2.95853 D46 1.18646 0.00001 0.00000 -0.00119 -0.00119 1.18527 D47 1.50652 0.00000 0.00000 0.00195 0.00195 1.50847 D48 -1.21936 0.00000 0.00000 -0.00188 -0.00188 -1.22124 D49 -2.99338 0.00001 0.00000 -0.00112 -0.00112 -2.99450 D50 -2.77200 0.00000 0.00000 0.00191 0.00191 -2.77009 D51 0.78531 -0.00001 0.00000 -0.00193 -0.00193 0.78338 D52 -0.98871 0.00001 0.00000 -0.00117 -0.00117 -0.98987 D53 0.99577 0.00001 0.00000 0.00035 0.00035 0.99612 D54 -2.95701 0.00000 0.00000 0.00002 0.00002 -2.95698 D55 -1.00980 -0.00001 0.00000 0.00041 0.00041 -1.00939 D56 -1.11994 0.00001 0.00000 0.00039 0.00039 -1.11955 D57 1.21047 -0.00001 0.00000 0.00006 0.00006 1.21054 D58 -3.12550 -0.00001 0.00000 0.00045 0.00044 -3.12506 D59 3.12559 0.00001 0.00000 0.00032 0.00032 3.12591 D60 -0.82719 -0.00001 0.00000 -0.00001 -0.00001 -0.82719 D61 1.12003 -0.00002 0.00000 0.00037 0.00037 1.12040 D62 1.89271 -0.00002 0.00000 -0.00166 -0.00166 1.89105 D63 -2.17206 -0.00002 0.00000 -0.00147 -0.00147 -2.17353 D64 -0.14937 -0.00001 0.00000 -0.00144 -0.00144 -0.15081 D65 -1.88793 0.00000 0.00000 -0.00042 -0.00042 -1.88835 D66 2.17583 0.00001 0.00000 -0.00009 -0.00009 2.17574 D67 0.15318 -0.00001 0.00000 -0.00018 -0.00018 0.15300 D68 0.00443 -0.00002 0.00000 -0.00047 -0.00047 0.00396 D69 1.79810 0.00003 0.00000 0.00659 0.00658 1.80468 D70 -1.91409 -0.00002 0.00000 -0.00180 -0.00180 -1.91589 D71 -1.81485 0.00002 0.00000 0.00563 0.00563 -1.80922 D72 -0.02118 0.00007 0.00000 0.01268 0.01268 -0.00850 D73 2.54982 0.00001 0.00000 0.00430 0.00431 2.55412 D74 1.92490 -0.00002 0.00000 -0.00139 -0.00139 1.92351 D75 -2.56461 0.00003 0.00000 0.00567 0.00566 -2.55895 D76 0.00639 -0.00003 0.00000 -0.00272 -0.00272 0.00367 D77 1.89136 -0.00001 0.00000 -0.00020 -0.00020 1.89116 D78 -0.10073 0.00002 0.00000 0.00177 0.00177 -0.09896 D79 -2.77281 -0.00001 0.00000 -0.00391 -0.00391 -2.77672 D80 -1.89373 -0.00002 0.00000 0.00045 0.00045 -1.89328 D81 0.09054 0.00003 0.00000 0.00257 0.00257 0.09311 D82 2.78542 -0.00003 0.00000 -0.00433 -0.00433 2.78109 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005628 0.001800 NO RMS Displacement 0.001494 0.001200 NO Predicted change in Energy=-1.380240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932549 2.782092 -0.030706 2 6 0 -2.989452 1.375355 -0.021677 3 6 0 -3.318672 0.727394 -1.204269 4 6 0 -4.314593 1.347113 -2.155057 5 6 0 -4.257192 2.888552 -2.160520 6 6 0 -3.209094 3.438628 -1.222602 7 1 0 -2.511100 3.316511 0.815505 8 1 0 -2.612348 0.819882 0.832015 9 1 0 -3.198897 -0.351845 -1.288373 10 1 0 -5.329211 1.020163 -1.841058 11 1 0 -5.241416 3.292094 -1.838773 12 1 0 -3.005871 4.504442 -1.319452 13 1 0 -4.108465 3.265457 -3.189220 14 1 0 -4.184460 0.952665 -3.179831 15 6 0 0.116618 1.962099 -0.923235 16 6 0 -1.538749 2.711477 -2.341416 17 6 0 -1.588000 1.313038 -2.331770 18 1 0 -0.129310 1.979530 0.146570 19 1 0 -1.783154 3.429268 -3.101157 20 1 0 -1.888274 0.601732 -3.076961 21 1 0 1.183133 1.920654 -1.177385 22 8 0 -0.536708 0.815923 -1.532671 23 8 0 -0.450660 3.142778 -1.551777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407916 0.000000 3 C 2.397525 1.388079 0.000000 4 C 2.912401 2.511595 1.509936 0.000000 5 C 2.510403 2.910598 2.542801 1.542517 0.000000 6 C 1.388573 2.397406 2.713508 2.542839 1.510226 7 H 1.085954 2.167436 3.381595 3.994415 3.476882 8 H 2.167276 1.086070 2.157290 3.478249 3.992515 9 H 3.387363 2.152117 1.089117 2.209610 3.518636 10 H 3.482206 2.985093 2.129197 1.111279 2.177650 11 H 2.976588 3.470889 3.267602 2.177610 1.111334 12 H 2.152378 3.387577 3.791728 3.518482 2.210046 13 H 3.404795 3.854608 3.317463 2.189069 1.105622 14 H 3.851113 3.403035 2.168681 1.105751 2.189051 15 C 3.281222 3.287058 3.661242 4.640176 4.638902 16 C 2.699453 3.044824 2.897898 3.098634 2.730204 17 C 3.043161 2.702681 2.146966 2.732526 3.104217 18 H 2.921246 2.928096 3.683021 4.818094 4.815433 19 H 3.341799 3.893188 3.640896 3.411548 2.701488 20 H 3.888978 3.338540 2.359832 2.700468 3.417775 21 H 4.358415 4.363883 4.657343 5.613358 5.612532 22 O 3.444092 2.934625 2.802679 3.865482 4.304880 23 O 2.933176 3.451153 3.765679 4.303294 3.863274 6 7 8 9 10 6 C 0.000000 7 H 2.157774 0.000000 8 H 3.381625 2.498736 0.000000 9 H 3.791056 4.284414 2.492595 0.000000 10 H 3.275111 4.502476 3.816645 2.593473 0.000000 11 H 2.128725 3.807941 4.489648 4.213444 2.273628 12 H 1.089330 2.492794 4.284817 4.860221 4.220211 13 H 2.169433 4.311844 4.938576 4.186336 2.889482 14 H 3.310905 4.934633 4.310925 2.500138 1.762760 15 C 3.651044 3.429658 3.439886 4.059594 5.602383 16 C 2.137884 3.358226 3.847261 3.639909 4.180730 17 C 2.894190 3.843352 3.361849 2.540768 3.784605 18 H 3.672692 2.812101 2.824906 4.112996 5.648895 19 H 2.358466 3.985331 4.792317 4.425758 4.468351 20 H 3.637470 4.786359 3.981453 2.413730 3.680025 21 H 4.647360 4.423503 4.433403 4.937485 6.607721 22 O 3.757176 3.957915 3.146433 2.917296 4.806756 23 O 2.793715 3.143186 3.968779 4.453603 5.328174 11 12 13 14 15 11 H 0.000000 12 H 2.595601 0.000000 13 H 1.762951 2.499366 0.000000 14 H 2.896294 4.179139 2.314060 0.000000 15 C 5.596037 4.046040 4.968376 4.960893 0.000000 16 C 3.781469 2.532110 2.762083 3.285749 2.305005 17 C 4.184156 3.635961 3.301501 2.755119 2.304555 18 H 5.638975 4.098659 5.349278 5.344495 1.097847 19 H 3.684021 2.413610 2.332737 3.450511 3.241152 20 H 4.473781 4.423687 3.469478 2.325125 3.241717 21 H 6.602508 4.923810 5.818675 5.810150 1.097162 22 O 5.325355 4.443805 4.637006 4.004738 1.453260 23 O 4.801667 2.904687 4.009465 4.624761 1.452885 16 17 18 19 20 16 C 0.000000 17 C 1.399340 0.000000 18 H 2.951667 2.951975 0.000000 19 H 1.073389 2.260193 3.922330 0.000000 20 H 2.261464 1.073047 3.922172 2.829593 0.000000 21 H 3.064149 3.062839 1.865162 3.843914 3.844670 22 O 2.291567 1.410992 2.083220 3.292924 2.063357 23 O 1.411910 2.291262 2.083457 2.063540 3.293909 21 22 23 21 H 0.000000 22 O 2.074732 0.000000 23 O 2.074376 2.328524 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 0.597188 -0.698606 1.454367 2 6 0 0.603031 0.709293 1.450557 3 6 0 0.996312 1.357662 0.287925 4 6 0 2.081927 0.765759 -0.578677 5 6 0 2.080128 -0.776731 -0.569715 6 6 0 0.985214 -1.355816 0.294348 7 1 0 0.133063 -1.240048 2.273344 8 1 0 0.143653 1.258657 2.267085 9 1 0 0.844722 2.430972 0.182089 10 1 0 3.057951 1.132451 -0.194158 11 1 0 3.051347 -1.141048 -0.170879 12 1 0 0.827947 -2.429201 0.195588 13 1 0 2.022176 -1.168487 -1.601980 14 1 0 2.014690 1.145524 -1.614988 15 6 0 -2.404127 0.001154 0.327929 16 6 0 -0.621800 -0.700662 -0.954183 17 6 0 -0.623333 0.698672 -0.957846 18 1 0 -2.238307 0.002787 1.413180 19 1 0 -0.295890 -1.416185 -1.684918 20 1 0 -0.293821 1.413406 -1.687234 21 1 0 -3.449483 0.001265 -0.005228 22 8 0 -1.748427 1.164609 -0.245130 23 8 0 -1.749733 -1.163913 -0.242387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533279 1.0814384 0.9942794 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 382.1409906366 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001553 0.000002 -0.000710 Ang= -0.20 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) = -0.615268340829E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9998 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 -0.000046938 0.000171765 -0.000076557 2 6 -0.000066469 -0.000187310 -0.000065361 3 6 -0.000016032 0.000021074 0.000110323 4 6 -0.000022607 -0.000021188 0.000001768 5 6 0.000006241 0.000013742 0.000016094 6 6 -0.000094019 0.000003653 0.000128082 7 1 0.000013681 0.000001973 -0.000003092 8 1 0.000023166 -0.000002005 -0.000006988 9 1 -0.000017701 -0.000013529 0.000027638 10 1 0.000009248 -0.000003684 0.000019123 11 1 -0.000003045 0.000006840 -0.000021867 12 1 0.000007888 -0.000021910 0.000006898 13 1 0.000025430 -0.000002433 0.000000747 14 1 -0.000019278 0.000000197 -0.000005480 15 6 -0.000011421 0.000006586 -0.000023693 16 6 0.000206177 -0.000165910 -0.000083914 17 6 -0.000007004 0.000173889 -0.000004245 18 1 0.000002913 0.000001856 0.000000434 19 1 -0.000020317 -0.000016260 0.000013276 20 1 0.000022824 0.000022375 -0.000032778 21 1 0.000003909 -0.000000396 0.000014141 22 8 0.000011010 0.000005752 -0.000012907 23 8 -0.000007657 0.000004922 -0.000001639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206177 RMS 0.000058646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130158 RMS 0.000024969 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07139 0.00127 0.00242 0.00477 0.00569 Eigenvalues --- 0.01067 0.01310 0.01722 0.01781 0.02288 Eigenvalues --- 0.02414 0.02566 0.02887 0.03036 0.03148 Eigenvalues --- 0.03457 0.03671 0.04002 0.04334 0.04577 Eigenvalues --- 0.04765 0.05483 0.05907 0.06437 0.06503 Eigenvalues --- 0.06816 0.06960 0.07369 0.07617 0.08348 Eigenvalues --- 0.08812 0.08958 0.09356 0.10190 0.10288 Eigenvalues --- 0.10766 0.10859 0.12918 0.15331 0.20990 Eigenvalues --- 0.24517 0.24716 0.24771 0.25304 0.25743 Eigenvalues --- 0.25747 0.26327 0.26370 0.26657 0.26935 Eigenvalues --- 0.27109 0.27616 0.31135 0.31810 0.33771 Eigenvalues --- 0.34203 0.36215 0.36659 0.39492 0.44196 Eigenvalues --- 0.46385 0.52529 0.58136 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 0.55697 0.53974 0.18666 -0.15615 -0.15269 R21 D71 D82 R4 R2 1 -0.14215 0.13397 0.13036 -0.12185 -0.12024 RFO step: Lambda0=4.571014663D-07 Lambda=-2.33112156D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287602 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66058 0.00013 0.00000 0.00003 0.00003 2.66061 R2 2.62402 -0.00009 0.00000 -0.00045 -0.00045 2.62357 R3 2.05215 0.00000 0.00000 0.00011 0.00011 2.05227 R4 2.62309 -0.00010 0.00000 0.00049 0.00049 2.62358 R5 2.05237 0.00000 0.00000 -0.00010 -0.00010 2.05227 R6 2.85337 0.00000 0.00000 0.00031 0.00031 2.85368 R7 2.05813 0.00001 0.00000 0.00018 0.00018 2.05831 R8 4.05718 0.00013 0.00000 -0.00901 -0.00901 4.04817 R9 2.91493 0.00001 0.00000 0.00006 0.00006 2.91499 R10 2.10001 0.00000 0.00000 0.00002 0.00002 2.10003 R11 2.08957 0.00000 0.00000 -0.00010 -0.00010 2.08947 R12 2.85391 -0.00001 0.00000 -0.00025 -0.00025 2.85366 R13 2.10012 0.00000 0.00000 -0.00006 -0.00006 2.10006 R14 2.08932 0.00000 0.00000 0.00011 0.00011 2.08943 R15 2.05854 -0.00002 0.00000 -0.00020 -0.00020 2.05834 R16 4.04001 0.00013 0.00000 0.00810 0.00810 4.04812 R17 2.07463 0.00000 0.00000 0.00001 0.00001 2.07464 R18 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07333 R19 2.74626 -0.00001 0.00000 -0.00035 -0.00035 2.74591 R20 2.74555 -0.00002 0.00000 0.00033 0.00033 2.74589 R21 2.64437 -0.00012 0.00000 -0.00001 -0.00001 2.64436 R22 2.02841 -0.00002 0.00000 -0.00029 -0.00029 2.02812 R23 2.66812 -0.00001 0.00000 -0.00082 -0.00082 2.66731 R24 2.02777 0.00000 0.00000 0.00034 0.00034 2.02811 R25 2.66639 0.00000 0.00000 0.00083 0.00083 2.66722 A1 2.05994 0.00000 0.00000 0.00032 0.00032 2.06026 A2 2.09716 0.00000 0.00000 -0.00021 -0.00021 2.09695 A3 2.11002 0.00000 0.00000 -0.00009 -0.00009 2.10993 A4 2.06069 -0.00001 0.00000 -0.00038 -0.00039 2.06031 A5 2.09674 0.00001 0.00000 0.00020 0.00020 2.09695 A6 2.10980 0.00000 0.00000 0.00008 0.00008 2.10988 A7 2.09592 0.00001 0.00000 -0.00126 -0.00127 2.09465 A8 2.09703 -0.00001 0.00000 -0.00037 -0.00037 2.09665 A9 1.70005 0.00000 0.00000 0.00213 0.00213 1.70219 A10 2.01597 0.00000 0.00000 0.00003 0.00003 2.01600 A11 1.65996 0.00000 0.00000 0.00216 0.00216 1.66212 A12 1.71237 0.00002 0.00000 -0.00041 -0.00041 1.71196 A13 1.96907 0.00000 0.00000 -0.00012 -0.00012 1.96894 A14 1.87919 -0.00001 0.00000 -0.00038 -0.00038 1.87882 A15 1.93857 0.00001 0.00000 0.00030 0.00031 1.93888 A16 1.90602 0.00001 0.00000 -0.00001 -0.00001 1.90601 A17 1.92710 -0.00001 0.00000 0.00003 0.00003 1.92714 A18 1.83834 0.00000 0.00000 0.00018 0.00018 1.83852 A19 1.96883 0.00000 0.00000 0.00008 0.00008 1.96890 A20 1.90591 0.00000 0.00000 0.00008 0.00008 1.90600 A21 1.92726 0.00000 0.00000 -0.00010 -0.00010 1.92716 A22 1.87818 0.00000 0.00000 0.00043 0.00043 1.87861 A23 1.93940 -0.00001 0.00000 -0.00035 -0.00035 1.93905 A24 1.83871 0.00000 0.00000 -0.00014 -0.00014 1.83857 A25 2.09334 0.00000 0.00000 0.00106 0.00105 2.09439 A26 2.09644 0.00000 0.00000 0.00025 0.00025 2.09669 A27 1.70397 0.00000 0.00000 -0.00187 -0.00187 1.70211 A28 2.01598 0.00000 0.00000 0.00008 0.00008 2.01606 A29 1.66427 0.00001 0.00000 -0.00187 -0.00187 1.66239 A30 1.71176 -0.00001 0.00000 0.00043 0.00043 1.71219 A31 2.03094 -0.00001 0.00000 -0.00009 -0.00009 2.03085 A32 1.89702 0.00000 0.00000 0.00036 0.00036 1.89738 A33 1.89779 0.00001 0.00000 -0.00035 -0.00035 1.89744 A34 1.88606 0.00001 0.00000 0.00004 0.00004 1.88610 A35 1.88602 0.00001 0.00000 0.00004 0.00005 1.88606 A36 1.85873 -0.00002 0.00000 0.00000 0.00000 1.85873 A37 1.88473 -0.00002 0.00000 -0.00182 -0.00183 1.88290 A38 1.53585 0.00000 0.00000 -0.00291 -0.00290 1.53295 A39 1.77781 -0.00001 0.00000 0.00073 0.00073 1.77853 A40 2.29849 -0.00001 0.00000 0.00121 0.00120 2.29969 A41 1.90556 0.00003 0.00000 0.00058 0.00058 1.90614 A42 1.94663 -0.00001 0.00000 0.00066 0.00065 1.94728 A43 1.88031 0.00003 0.00000 0.00189 0.00188 1.88219 A44 1.52909 0.00000 0.00000 0.00366 0.00367 1.53276 A45 1.77939 -0.00001 0.00000 -0.00045 -0.00045 1.77894 A46 2.30167 -0.00002 0.00000 -0.00179 -0.00180 2.29987 A47 1.90686 0.00000 0.00000 -0.00058 -0.00058 1.90628 A48 1.94793 0.00001 0.00000 -0.00061 -0.00062 1.94731 A49 1.86982 0.00000 0.00000 -0.00003 -0.00004 1.86978 A50 1.86984 -0.00001 0.00000 -0.00003 -0.00003 1.86981 D1 -0.00011 -0.00001 0.00000 0.00049 0.00049 0.00037 D2 2.95224 -0.00002 0.00000 -0.00007 -0.00007 2.95216 D3 -2.95188 0.00001 0.00000 0.00041 0.00041 -2.95148 D4 0.00047 0.00000 0.00000 -0.00015 -0.00015 0.00032 D5 0.62015 0.00001 0.00000 -0.00187 -0.00187 0.61828 D6 -2.95236 0.00001 0.00000 0.00181 0.00181 -2.95054 D7 -1.13756 0.00000 0.00000 0.00122 0.00122 -1.13634 D8 -2.71273 0.00000 0.00000 -0.00180 -0.00180 -2.71453 D9 -0.00205 0.00000 0.00000 0.00188 0.00188 -0.00017 D10 1.81275 -0.00001 0.00000 0.00129 0.00129 1.81404 D11 -0.61556 0.00000 0.00000 -0.00254 -0.00253 -0.61810 D12 2.94850 0.00001 0.00000 0.00178 0.00178 2.95028 D13 1.13529 -0.00001 0.00000 0.00102 0.00102 1.13631 D14 2.71675 0.00001 0.00000 -0.00198 -0.00198 2.71477 D15 -0.00237 0.00002 0.00000 0.00233 0.00233 -0.00004 D16 -1.81558 0.00000 0.00000 0.00157 0.00157 -1.81401 D17 0.58092 0.00002 0.00000 0.00628 0.00628 0.58720 D18 -1.52346 0.00001 0.00000 0.00663 0.00663 -1.51684 D19 2.75539 0.00001 0.00000 0.00647 0.00647 2.76186 D20 -2.96438 0.00000 0.00000 0.00208 0.00208 -2.96230 D21 1.21442 -0.00001 0.00000 0.00243 0.00243 1.21685 D22 -0.78991 -0.00001 0.00000 0.00227 0.00227 -0.78764 D23 -1.19262 0.00002 0.00000 0.00272 0.00272 -1.18989 D24 2.98618 0.00001 0.00000 0.00307 0.00307 2.98925 D25 0.98185 0.00001 0.00000 0.00291 0.00291 0.98477 D26 -1.00264 0.00000 0.00000 0.00278 0.00278 -0.99986 D27 2.95090 0.00001 0.00000 0.00277 0.00277 2.95367 D28 1.00335 0.00000 0.00000 0.00265 0.00265 1.00600 D29 1.11404 0.00000 0.00000 0.00232 0.00233 1.11637 D30 -1.21560 0.00001 0.00000 0.00232 0.00232 -1.21329 D31 3.12003 0.00001 0.00000 0.00219 0.00219 3.12222 D32 -3.13220 0.00000 0.00000 0.00273 0.00273 -3.12947 D33 0.82134 0.00001 0.00000 0.00273 0.00272 0.82406 D34 -1.12622 0.00001 0.00000 0.00260 0.00260 -1.12362 D35 0.00880 -0.00001 0.00000 -0.00740 -0.00740 0.00140 D36 -2.07867 -0.00001 0.00000 -0.00805 -0.00805 -2.08672 D37 2.19056 -0.00001 0.00000 -0.00788 -0.00788 2.18269 D38 2.09777 -0.00001 0.00000 -0.00796 -0.00796 2.08981 D39 0.01031 -0.00001 0.00000 -0.00861 -0.00861 0.00169 D40 -2.00365 -0.00001 0.00000 -0.00844 -0.00844 -2.01209 D41 -2.17193 -0.00001 0.00000 -0.00773 -0.00773 -2.17966 D42 2.02379 -0.00001 0.00000 -0.00839 -0.00839 2.01540 D43 0.00984 -0.00001 0.00000 -0.00821 -0.00821 0.00162 D44 -0.59495 0.00000 0.00000 0.00565 0.00565 -0.58929 D45 2.95853 0.00000 0.00000 0.00211 0.00211 2.96063 D46 1.18527 0.00001 0.00000 0.00255 0.00255 1.18782 D47 1.50847 0.00000 0.00000 0.00610 0.00610 1.51457 D48 -1.22124 0.00000 0.00000 0.00255 0.00255 -1.21869 D49 -2.99450 0.00001 0.00000 0.00300 0.00300 -2.99150 D50 -2.77009 0.00000 0.00000 0.00600 0.00600 -2.76409 D51 0.78338 0.00000 0.00000 0.00245 0.00245 0.78583 D52 -0.98987 0.00001 0.00000 0.00290 0.00289 -0.98698 D53 0.99612 0.00001 0.00000 0.00272 0.00272 0.99884 D54 -2.95698 0.00000 0.00000 0.00235 0.00235 -2.95463 D55 -1.00939 -0.00001 0.00000 0.00244 0.00244 -1.00695 D56 -1.11955 0.00001 0.00000 0.00239 0.00239 -1.11716 D57 1.21054 0.00000 0.00000 0.00202 0.00202 1.21256 D58 -3.12506 -0.00001 0.00000 0.00211 0.00211 -3.12295 D59 3.12591 0.00001 0.00000 0.00262 0.00262 3.12853 D60 -0.82719 -0.00001 0.00000 0.00225 0.00225 -0.82494 D61 1.12040 -0.00001 0.00000 0.00234 0.00234 1.12274 D62 1.89105 -0.00001 0.00000 -0.00159 -0.00159 1.88945 D63 -2.17353 -0.00001 0.00000 -0.00144 -0.00144 -2.17497 D64 -0.15081 -0.00001 0.00000 -0.00137 -0.00137 -0.15218 D65 -1.88835 0.00000 0.00000 -0.00081 -0.00081 -1.88916 D66 2.17574 0.00000 0.00000 -0.00049 -0.00049 2.17525 D67 0.15300 0.00000 0.00000 -0.00056 -0.00056 0.15244 D68 0.00396 -0.00001 0.00000 -0.00335 -0.00335 0.00061 D69 1.80468 0.00001 0.00000 0.00286 0.00286 1.80754 D70 -1.91589 -0.00001 0.00000 -0.00347 -0.00347 -1.91936 D71 -1.80922 0.00000 0.00000 0.00202 0.00202 -1.80720 D72 -0.00850 0.00003 0.00000 0.00823 0.00823 -0.00027 D73 2.55412 0.00000 0.00000 0.00189 0.00190 2.55602 D74 1.92351 -0.00001 0.00000 -0.00312 -0.00312 1.92039 D75 -2.55895 0.00001 0.00000 0.00309 0.00308 -2.55587 D76 0.00367 -0.00001 0.00000 -0.00325 -0.00325 0.00043 D77 1.89116 0.00000 0.00000 0.00084 0.00084 1.89200 D78 -0.09896 0.00001 0.00000 0.00233 0.00233 -0.09663 D79 -2.77672 0.00000 0.00000 -0.00191 -0.00191 -2.77863 D80 -1.89328 -0.00001 0.00000 0.00116 0.00116 -1.89212 D81 0.09311 0.00001 0.00000 0.00284 0.00284 0.09595 D82 2.78109 -0.00001 0.00000 -0.00254 -0.00255 2.77855 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012653 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-9.368700D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934286 2.783532 -0.030441 2 6 0 -2.987732 1.376640 -0.021947 3 6 0 -3.314977 0.728654 -1.205380 4 6 0 -4.314733 1.346678 -2.153502 5 6 0 -4.257191 2.888128 -2.161947 6 6 0 -3.212420 3.440120 -1.221662 7 1 0 -2.514090 3.318491 0.816126 8 1 0 -2.609211 0.821603 0.831332 9 1 0 -3.194032 -0.350563 -1.289300 10 1 0 -5.327974 1.020409 -1.834362 11 1 0 -5.242639 3.292484 -1.845111 12 1 0 -3.010275 4.506025 -1.318596 13 1 0 -4.104375 3.262797 -3.190925 14 1 0 -4.189027 0.950380 -3.178057 15 6 0 0.116416 1.958931 -0.923183 16 6 0 -1.537256 2.712148 -2.340937 17 6 0 -1.589579 1.313822 -2.332145 18 1 0 -0.129809 1.975057 0.146579 19 1 0 -1.782472 3.431898 -3.098339 20 1 0 -1.888417 0.604825 -3.080369 21 1 0 1.182997 1.917213 -1.176990 22 8 0 -0.537415 0.814456 -1.534821 23 8 0 -0.449925 3.141278 -1.549842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407932 0.000000 3 C 2.397484 1.388340 0.000000 4 C 2.911627 2.511046 1.510100 0.000000 5 C 2.510844 2.911309 2.542856 1.542546 0.000000 6 C 1.388335 2.397447 2.713454 2.542817 1.510092 7 H 1.086012 2.167369 3.381592 3.993626 3.477432 8 H 2.167370 1.086016 2.157531 3.477606 3.993255 9 H 3.387439 2.152202 1.089210 2.209851 3.518655 10 H 3.477424 2.981356 2.129061 1.111287 2.177673 11 H 2.980026 3.475485 3.270836 2.177677 1.111305 12 H 2.152232 3.387456 3.791332 3.518544 2.209894 13 H 3.404036 3.853167 3.314728 2.189066 1.105679 14 H 3.852572 3.403798 2.169005 1.105698 2.189062 15 C 3.283860 3.284362 3.656184 4.639356 4.639653 16 C 2.700959 3.043875 2.895520 3.100649 2.731493 17 C 3.044031 2.701073 2.142200 2.731201 3.102186 18 H 2.924048 2.924762 3.677854 4.816516 4.816459 19 H 3.340516 3.891134 3.638598 3.413679 2.701249 20 H 3.891358 3.340379 2.359235 2.701192 3.415854 21 H 4.360860 4.361345 4.652446 5.612854 5.613240 22 O 3.447522 2.934091 2.798346 3.864474 4.304664 23 O 2.934043 3.448025 3.761374 4.303688 3.864457 6 7 8 9 10 6 C 0.000000 7 H 2.157554 0.000000 8 H 3.381609 2.498746 0.000000 9 H 3.791331 4.284518 2.492603 0.000000 10 H 3.271998 4.497134 3.812758 2.594295 0.000000 11 H 2.128914 3.811540 4.494836 4.216339 2.273702 12 H 1.089225 2.492685 4.284625 4.860151 4.217495 13 H 2.169107 4.311446 4.936952 4.183452 2.892363 14 H 3.313617 4.936281 4.311335 2.499974 1.762844 15 C 3.655703 3.434118 3.435242 4.053008 5.599327 16 C 2.142171 3.359896 3.845327 3.637451 4.181883 17 C 2.896193 3.845131 3.359988 2.536133 3.782787 18 H 3.677090 2.817429 2.819004 4.106059 5.644148 19 H 2.359393 3.983862 4.789515 4.424041 4.470291 20 H 3.639598 4.789376 3.983458 2.413570 3.681819 21 H 4.651982 4.427702 4.428833 4.930904 6.605237 22 O 3.761361 3.962877 3.145007 2.911213 4.804332 23 O 2.797926 3.144835 3.964013 4.448703 5.326762 11 12 13 14 15 11 H 0.000000 12 H 2.594870 0.000000 13 H 1.762879 2.499657 0.000000 14 H 2.893493 4.182065 2.314002 0.000000 15 C 5.598910 4.052189 4.965661 4.963716 0.000000 16 C 3.783187 2.536328 2.759673 3.291883 2.304776 17 C 4.182961 3.638107 3.295483 2.757679 2.304725 18 H 5.643003 4.104829 5.347371 5.346067 1.097852 19 H 3.682767 2.414276 2.329892 3.457716 3.241406 20 H 4.472156 4.425130 3.462298 2.328467 3.241360 21 H 6.605041 4.930064 5.815740 5.813578 1.097157 22 O 5.326917 4.448536 4.632522 4.006617 1.453073 23 O 4.804181 2.910567 4.007857 4.629471 1.453061 16 17 18 19 20 16 C 0.000000 17 C 1.399333 0.000000 18 H 2.951600 2.951649 0.000000 19 H 1.073233 2.260644 3.922139 0.000000 20 H 2.260727 1.073229 3.922172 2.829115 0.000000 21 H 3.063735 3.063600 1.865112 3.844459 3.844321 22 O 2.291450 1.411432 2.083326 3.293291 2.063461 23 O 1.411478 2.291376 2.083361 2.063488 3.293230 21 22 23 21 H 0.000000 22 O 2.074593 0.000000 23 O 2.074558 2.328515 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 0.600063 -0.704113 1.452371 2 6 0 0.600341 0.703819 1.452587 3 6 0 0.990689 1.356711 0.291188 4 6 0 2.080743 0.771292 -0.574532 5 6 0 2.081386 -0.771254 -0.573835 6 6 0 0.990595 -1.356744 0.290892 7 1 0 0.138033 -1.249555 2.269955 8 1 0 0.138782 1.249190 2.270489 9 1 0 0.836276 2.430078 0.189125 10 1 0 3.054486 1.137457 -0.183754 11 1 0 3.054791 -1.136244 -0.181070 12 1 0 0.836051 -2.430073 0.188459 13 1 0 2.019866 -1.157484 -1.608033 14 1 0 2.017222 1.156516 -1.609006 15 6 0 -2.404037 -0.000550 0.328040 16 6 0 -0.622254 -0.699143 -0.956175 17 6 0 -0.622799 0.700189 -0.955671 18 1 0 -2.237938 -0.001063 1.413254 19 1 0 -0.294564 -1.413574 -1.686953 20 1 0 -0.295520 1.415540 -1.685727 21 1 0 -3.449504 -0.000624 -0.004755 22 8 0 -1.749404 1.164169 -0.243193 23 8 0 -1.748890 -1.164346 -0.244454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533607 1.0814444 0.9942852 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 382.1419677189 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001633 -0.000008 -0.000680 Ang= -0.20 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) = -0.615373114954E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9998 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 -0.000021878 0.000074524 -0.000022837 2 6 -0.000026691 -0.000084019 -0.000030465 3 6 -0.000024133 0.000013191 0.000051175 4 6 -0.000004057 -0.000011137 0.000002962 5 6 0.000002655 0.000005807 0.000005393 6 6 -0.000024004 -0.000010369 0.000040022 7 1 0.000006351 0.000001122 -0.000001143 8 1 0.000010088 -0.000001014 -0.000002573 9 1 -0.000012658 -0.000007076 0.000015200 10 1 0.000003345 -0.000003407 0.000004251 11 1 -0.000000039 0.000002456 -0.000005420 12 1 -0.000000363 -0.000006062 0.000006981 13 1 0.000007367 -0.000000163 0.000000427 14 1 -0.000003761 0.000000503 -0.000002071 15 6 -0.000003908 0.000004276 -0.000009713 16 6 0.000072244 -0.000052624 -0.000033306 17 6 0.000013357 0.000064812 -0.000011379 18 1 0.000001095 0.000000314 0.000000210 19 1 -0.000004185 -0.000008348 -0.000000752 20 1 0.000004904 0.000010977 -0.000007367 21 1 0.000002000 0.000000040 0.000006293 22 8 0.000003712 0.000002987 -0.000007897 23 8 -0.000001440 0.000003210 0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084019 RMS 0.000022883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063730 RMS 0.000010493 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07170 0.00108 0.00237 0.00479 0.00569 Eigenvalues --- 0.01068 0.01309 0.01722 0.01781 0.02289 Eigenvalues --- 0.02414 0.02567 0.02886 0.03036 0.03148 Eigenvalues --- 0.03456 0.03671 0.04001 0.04333 0.04577 Eigenvalues --- 0.04765 0.05481 0.05907 0.06437 0.06503 Eigenvalues --- 0.06817 0.06960 0.07370 0.07619 0.08349 Eigenvalues --- 0.08813 0.08958 0.09356 0.10190 0.10288 Eigenvalues --- 0.10766 0.10861 0.12918 0.15331 0.20990 Eigenvalues --- 0.24517 0.24716 0.24771 0.25304 0.25743 Eigenvalues --- 0.25747 0.26327 0.26370 0.26657 0.26935 Eigenvalues --- 0.27109 0.27616 0.31135 0.31811 0.33771 Eigenvalues --- 0.34203 0.36215 0.36658 0.39492 0.44197 Eigenvalues --- 0.46384 0.52529 0.58136 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 0.55973 0.53754 0.18337 -0.16010 -0.14928 R21 D82 D71 R4 R2 1 -0.14238 0.13326 0.12894 -0.12221 -0.12022 RFO step: Lambda0=8.333149343D-08 Lambda=-1.50583443D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057061 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 0.00006 0.00000 0.00003 0.00003 2.66063 R2 2.62357 -0.00003 0.00000 0.00000 0.00000 2.62358 R3 2.05227 0.00000 0.00000 0.00001 0.00001 2.05228 R4 2.62358 -0.00005 0.00000 0.00003 0.00003 2.62361 R5 2.05227 0.00000 0.00000 -0.00001 -0.00001 2.05227 R6 2.85368 -0.00001 0.00000 0.00002 0.00002 2.85370 R7 2.05831 0.00000 0.00000 0.00003 0.00003 2.05834 R8 4.04817 0.00006 0.00000 -0.00069 -0.00069 4.04749 R9 2.91499 0.00001 0.00000 0.00003 0.00003 2.91502 R10 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R11 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08945 R12 2.85366 -0.00001 0.00000 -0.00001 -0.00001 2.85365 R13 2.10006 0.00000 0.00000 -0.00003 -0.00003 2.10004 R14 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R15 2.05834 -0.00001 0.00000 -0.00002 -0.00002 2.05832 R16 4.04812 0.00005 0.00000 0.00003 0.00003 4.04815 R17 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R18 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R19 2.74591 0.00000 0.00000 -0.00002 -0.00002 2.74589 R20 2.74589 -0.00001 0.00000 0.00002 0.00002 2.74591 R21 2.64436 -0.00004 0.00000 0.00003 0.00003 2.64438 R22 2.02812 0.00000 0.00000 -0.00001 -0.00001 2.02811 R23 2.66731 0.00000 0.00000 -0.00006 -0.00006 2.66725 R24 2.02811 0.00000 0.00000 0.00003 0.00003 2.02814 R25 2.66722 0.00000 0.00000 0.00006 0.00006 2.66728 A1 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 A2 2.09695 0.00000 0.00000 -0.00001 -0.00001 2.09694 A3 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A4 2.06031 0.00000 0.00000 -0.00007 -0.00007 2.06024 A5 2.09695 0.00000 0.00000 0.00002 0.00002 2.09697 A6 2.10988 0.00000 0.00000 0.00003 0.00003 2.10991 A7 2.09465 0.00001 0.00000 -0.00019 -0.00019 2.09446 A8 2.09665 -0.00001 0.00000 -0.00009 -0.00009 2.09656 A9 1.70219 0.00000 0.00000 0.00018 0.00018 1.70237 A10 2.01600 0.00000 0.00000 0.00002 0.00002 2.01602 A11 1.66212 -0.00001 0.00000 0.00025 0.00025 1.66237 A12 1.71196 0.00001 0.00000 0.00020 0.00020 1.71216 A13 1.96894 0.00000 0.00000 -0.00004 -0.00004 1.96890 A14 1.87882 0.00000 0.00000 -0.00008 -0.00008 1.87873 A15 1.93888 0.00000 0.00000 0.00006 0.00006 1.93894 A16 1.90601 0.00001 0.00000 0.00004 0.00004 1.90605 A17 1.92714 0.00000 0.00000 -0.00001 -0.00001 1.92713 A18 1.83852 0.00000 0.00000 0.00004 0.00004 1.83855 A19 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A20 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A21 1.92716 0.00000 0.00000 -0.00003 -0.00003 1.92713 A22 1.87861 0.00000 0.00000 0.00012 0.00012 1.87873 A23 1.93905 0.00000 0.00000 -0.00010 -0.00010 1.93895 A24 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A25 2.09439 0.00000 0.00000 0.00011 0.00011 2.09450 A26 2.09669 0.00000 0.00000 -0.00010 -0.00010 2.09659 A27 1.70211 0.00001 0.00000 0.00004 0.00004 1.70215 A28 2.01606 0.00000 0.00000 -0.00001 -0.00001 2.01605 A29 1.66239 0.00000 0.00000 -0.00014 -0.00014 1.66225 A30 1.71219 -0.00001 0.00000 0.00009 0.00009 1.71229 A31 2.03085 0.00000 0.00000 -0.00006 -0.00006 2.03079 A32 1.89738 0.00000 0.00000 0.00004 0.00004 1.89742 A33 1.89744 0.00000 0.00000 -0.00004 -0.00004 1.89741 A34 1.88610 0.00000 0.00000 0.00002 0.00002 1.88612 A35 1.88606 0.00000 0.00000 0.00005 0.00005 1.88611 A36 1.85873 -0.00001 0.00000 0.00000 0.00000 1.85873 A37 1.88290 -0.00001 0.00000 -0.00028 -0.00028 1.88262 A38 1.53295 0.00001 0.00000 0.00008 0.00008 1.53303 A39 1.77853 0.00000 0.00000 0.00031 0.00031 1.77885 A40 2.29969 -0.00001 0.00000 -0.00012 -0.00012 2.29957 A41 1.90614 0.00001 0.00000 0.00005 0.00005 1.90619 A42 1.94728 0.00000 0.00000 0.00004 0.00004 1.94732 A43 1.88219 0.00001 0.00000 0.00029 0.00029 1.88248 A44 1.53276 0.00000 0.00000 0.00040 0.00040 1.53316 A45 1.77894 0.00000 0.00000 -0.00006 -0.00006 1.77887 A46 2.29987 -0.00001 0.00000 -0.00034 -0.00034 2.29953 A47 1.90628 0.00000 0.00000 -0.00007 -0.00007 1.90621 A48 1.94731 0.00000 0.00000 0.00004 0.00004 1.94735 A49 1.86978 0.00000 0.00000 -0.00002 -0.00002 1.86976 A50 1.86981 0.00000 0.00000 -0.00003 -0.00003 1.86978 D1 0.00037 0.00000 0.00000 -0.00028 -0.00028 0.00009 D2 2.95216 -0.00001 0.00000 -0.00041 -0.00041 2.95175 D3 -2.95148 0.00000 0.00000 -0.00013 -0.00013 -2.95160 D4 0.00032 0.00000 0.00000 -0.00026 -0.00026 0.00006 D5 0.61828 0.00000 0.00000 0.00003 0.00003 0.61831 D6 -2.95054 0.00000 0.00000 0.00004 0.00004 -2.95050 D7 -1.13634 0.00000 0.00000 0.00015 0.00015 -1.13618 D8 -2.71453 0.00000 0.00000 -0.00012 -0.00012 -2.71465 D9 -0.00017 0.00000 0.00000 -0.00011 -0.00011 -0.00028 D10 1.81404 -0.00001 0.00000 0.00000 0.00000 1.81404 D11 -0.61810 0.00000 0.00000 -0.00034 -0.00034 -0.61844 D12 2.95028 0.00000 0.00000 0.00035 0.00035 2.95062 D13 1.13631 -0.00001 0.00000 0.00002 0.00002 1.13633 D14 2.71477 0.00000 0.00000 -0.00021 -0.00021 2.71456 D15 -0.00004 0.00001 0.00000 0.00048 0.00048 0.00044 D16 -1.81401 0.00000 0.00000 0.00015 0.00015 -1.81386 D17 0.58720 0.00000 0.00000 0.00124 0.00124 0.58844 D18 -1.51684 0.00000 0.00000 0.00127 0.00127 -1.51556 D19 2.76186 0.00000 0.00000 0.00125 0.00125 2.76311 D20 -2.96230 0.00000 0.00000 0.00056 0.00056 -2.96173 D21 1.21685 -0.00001 0.00000 0.00060 0.00060 1.21745 D22 -0.78764 0.00000 0.00000 0.00057 0.00057 -0.78707 D23 -1.18989 0.00001 0.00000 0.00092 0.00092 -1.18898 D24 2.98925 0.00000 0.00000 0.00095 0.00095 2.99020 D25 0.98477 0.00001 0.00000 0.00092 0.00092 0.98569 D26 -0.99986 0.00000 0.00000 0.00055 0.00055 -0.99931 D27 2.95367 0.00000 0.00000 0.00068 0.00068 2.95435 D28 1.00600 0.00000 0.00000 0.00055 0.00055 1.00655 D29 1.11637 0.00000 0.00000 0.00044 0.00044 1.11681 D30 -1.21329 0.00001 0.00000 0.00057 0.00057 -1.21272 D31 3.12222 0.00000 0.00000 0.00045 0.00045 3.12267 D32 -3.12947 0.00000 0.00000 0.00055 0.00055 -3.12893 D33 0.82406 0.00001 0.00000 0.00068 0.00068 0.82474 D34 -1.12362 0.00000 0.00000 0.00055 0.00055 -1.12307 D35 0.00140 0.00000 0.00000 -0.00140 -0.00140 0.00000 D36 -2.08672 0.00000 0.00000 -0.00158 -0.00158 -2.08829 D37 2.18269 0.00000 0.00000 -0.00156 -0.00156 2.18113 D38 2.08981 0.00000 0.00000 -0.00151 -0.00151 2.08831 D39 0.00169 0.00000 0.00000 -0.00168 -0.00168 0.00001 D40 -2.01209 0.00000 0.00000 -0.00167 -0.00167 -2.01376 D41 -2.17966 0.00000 0.00000 -0.00145 -0.00145 -2.18111 D42 2.01540 0.00000 0.00000 -0.00162 -0.00162 2.01378 D43 0.00162 0.00000 0.00000 -0.00161 -0.00161 0.00001 D44 -0.58929 0.00000 0.00000 0.00088 0.00088 -0.58841 D45 2.96063 0.00000 0.00000 0.00090 0.00090 2.96153 D46 1.18782 0.00001 0.00000 0.00087 0.00087 1.18868 D47 1.51457 0.00000 0.00000 0.00102 0.00102 1.51558 D48 -1.21869 0.00000 0.00000 0.00103 0.00103 -1.21766 D49 -2.99150 0.00001 0.00000 0.00100 0.00100 -2.99051 D50 -2.76409 0.00000 0.00000 0.00101 0.00101 -2.76309 D51 0.78583 0.00000 0.00000 0.00102 0.00102 0.78685 D52 -0.98698 0.00001 0.00000 0.00099 0.00099 -0.98599 D53 0.99884 0.00000 0.00000 0.00051 0.00051 0.99935 D54 -2.95463 0.00000 0.00000 0.00035 0.00035 -2.95428 D55 -1.00695 0.00000 0.00000 0.00042 0.00042 -1.00653 D56 -1.11716 0.00000 0.00000 0.00042 0.00042 -1.11674 D57 1.21256 0.00000 0.00000 0.00025 0.00025 1.21281 D58 -3.12295 -0.00001 0.00000 0.00032 0.00032 -3.12263 D59 3.12853 0.00000 0.00000 0.00044 0.00044 3.12897 D60 -0.82494 0.00000 0.00000 0.00028 0.00028 -0.82466 D61 1.12274 -0.00001 0.00000 0.00035 0.00035 1.12309 D62 1.88945 0.00000 0.00000 -0.00048 -0.00048 1.88898 D63 -2.17497 0.00000 0.00000 -0.00052 -0.00052 -2.17549 D64 -0.15218 0.00000 0.00000 -0.00046 -0.00046 -0.15264 D65 -1.88916 0.00000 0.00000 0.00017 0.00017 -1.88898 D66 2.17525 0.00000 0.00000 0.00024 0.00024 2.17549 D67 0.15244 0.00000 0.00000 0.00020 0.00020 0.15264 D68 0.00061 0.00000 0.00000 -0.00064 -0.00064 -0.00003 D69 1.80754 0.00000 0.00000 0.00004 0.00004 1.80757 D70 -1.91936 0.00000 0.00000 -0.00068 -0.00068 -1.92004 D71 -1.80720 0.00000 0.00000 -0.00042 -0.00042 -1.80762 D72 -0.00027 0.00001 0.00000 0.00026 0.00026 -0.00001 D73 2.55602 0.00000 0.00000 -0.00046 -0.00046 2.55556 D74 1.92039 0.00000 0.00000 -0.00039 -0.00039 1.92000 D75 -2.55587 0.00000 0.00000 0.00029 0.00029 -2.55558 D76 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D77 1.89200 0.00000 0.00000 -0.00001 -0.00001 1.89199 D78 -0.09663 0.00000 0.00000 0.00013 0.00013 -0.09649 D79 -2.77863 0.00000 0.00000 0.00022 0.00022 -2.77841 D80 -1.89212 -0.00001 0.00000 0.00027 0.00027 -1.89185 D81 0.09595 0.00001 0.00000 0.00055 0.00055 0.09650 D82 2.77855 0.00000 0.00000 -0.00015 -0.00015 2.77840 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002747 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-3.362459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934570 2.783599 -0.030385 2 6 0 -2.987513 1.376674 -0.021938 3 6 0 -3.314575 0.728693 -1.205442 4 6 0 -4.314934 1.346489 -2.153095 5 6 0 -4.256980 2.887934 -2.162306 6 6 0 -3.212643 3.440120 -1.221659 7 1 0 -2.514645 3.318681 0.816246 8 1 0 -2.608663 0.821722 0.831247 9 1 0 -3.193535 -0.350536 -1.289280 10 1 0 -5.327969 1.020604 -1.832909 11 1 0 -5.242541 3.292762 -1.846473 12 1 0 -3.010782 4.506086 -1.318426 13 1 0 -4.103262 3.261998 -3.191383 14 1 0 -4.190184 0.949690 -3.177565 15 6 0 0.116359 1.958577 -0.923206 16 6 0 -1.537124 2.712564 -2.340706 17 6 0 -1.589816 1.314234 -2.332303 18 1 0 -0.130065 1.974298 0.146522 19 1 0 -1.782112 3.432486 -3.098011 20 1 0 -1.888650 0.605775 -3.081063 21 1 0 1.182996 1.916868 -1.176763 22 8 0 -0.537441 0.814434 -1.535468 23 8 0 -0.449774 3.141253 -1.549454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407946 0.000000 3 C 2.397458 1.388356 0.000000 4 C 2.911458 2.510933 1.510112 0.000000 5 C 2.510924 2.911464 2.542841 1.542561 0.000000 6 C 1.388337 2.397462 2.713392 2.542816 1.510088 7 H 1.086017 2.167382 3.381590 3.993440 3.477506 8 H 2.167391 1.086013 2.157561 3.477505 3.993437 9 H 3.387430 2.152174 1.089226 2.209888 3.518632 10 H 3.476436 2.980627 2.129010 1.111288 2.177715 11 H 2.980630 3.476417 3.271456 2.177716 1.111291 12 H 2.152167 3.387424 3.791274 3.518599 2.209877 13 H 3.403913 3.852886 3.314156 2.189069 1.105692 14 H 3.852861 3.403926 2.169055 1.105691 2.189065 15 C 3.284198 3.284039 3.655623 4.639357 4.639522 16 C 2.701016 3.043832 2.895496 3.101223 2.731336 17 C 3.044048 2.700971 2.141837 2.731195 3.101483 18 H 2.924297 2.924131 3.677015 4.816172 4.816310 19 H 3.340591 3.891218 3.638785 3.414592 2.701306 20 H 3.891466 3.340663 2.359306 2.701229 3.414872 21 H 4.361164 4.361029 4.651959 5.613001 5.613163 22 O 3.448059 2.934235 2.797988 3.864453 4.304334 23 O 2.934229 3.447776 3.761100 4.304071 3.864528 6 7 8 9 10 6 C 0.000000 7 H 2.157546 0.000000 8 H 3.381601 2.498773 0.000000 9 H 3.791307 4.284540 2.492569 0.000000 10 H 3.271436 4.495995 3.812074 2.594488 0.000000 11 H 2.128989 3.812108 4.495947 4.216931 2.273803 12 H 1.089218 2.492571 4.284546 4.860147 4.216946 13 H 2.169043 4.311382 4.936632 4.182822 2.892958 14 H 3.314122 4.936606 4.311399 2.499903 1.762862 15 C 3.655994 3.434786 3.434572 4.052334 5.598934 16 C 2.142188 3.359951 3.845096 3.637551 4.182235 17 C 2.895944 3.845319 3.359861 2.535995 3.782778 18 H 3.677341 2.818176 2.817929 4.105025 5.643216 19 H 2.359486 3.983838 4.789399 4.424351 4.471103 20 H 3.639211 4.789650 3.983870 2.414072 3.682239 21 H 4.652306 4.428285 4.428106 4.930294 6.605034 22 O 3.761570 3.963728 3.145052 2.910773 4.804179 23 O 2.798252 3.145109 3.963428 4.448428 5.326752 11 12 13 14 15 11 H 0.000000 12 H 2.594559 0.000000 13 H 1.762863 2.499847 0.000000 14 H 2.892965 4.182744 2.313983 0.000000 15 C 5.599132 4.052778 4.964750 4.964505 0.000000 16 C 3.782990 2.536424 2.758731 3.293446 2.304736 17 C 4.182464 3.637996 3.293816 2.758492 2.304727 18 H 5.643385 4.105430 5.346596 5.346396 1.097857 19 H 3.682451 2.414368 2.329276 3.459685 3.241354 20 H 4.471319 4.424760 3.460087 2.329088 3.241371 21 H 6.605234 4.930709 5.814860 5.814611 1.097153 22 O 5.326988 4.448912 4.631167 4.007157 1.453060 23 O 4.804351 2.911169 4.007305 4.630806 1.453071 16 17 18 19 20 16 C 0.000000 17 C 1.399348 0.000000 18 H 2.951467 2.951462 0.000000 19 H 1.073228 2.260593 3.922061 0.000000 20 H 2.260589 1.073247 3.922090 2.828769 0.000000 21 H 3.063812 3.063808 1.865076 3.844496 3.844520 22 O 2.291434 1.411466 2.083346 3.293166 2.063533 23 O 1.411448 2.291408 2.083347 2.063485 3.293151 21 22 23 21 H 0.000000 22 O 2.074592 0.000000 23 O 2.074597 2.328512 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 0.600406 -0.704337 1.452356 2 6 0 0.600169 0.703609 1.452667 3 6 0 0.990295 1.356641 0.291253 4 6 0 2.080885 0.771599 -0.574066 5 6 0 2.081193 -0.770962 -0.574359 6 6 0 0.990848 -1.356750 0.290723 7 1 0 0.138678 -1.250000 2.269970 8 1 0 0.138312 1.248773 2.270535 9 1 0 0.835764 2.430029 0.189407 10 1 0 3.054367 1.137340 -0.182241 11 1 0 3.054819 -1.136463 -0.182661 12 1 0 0.836588 -2.430118 0.188347 13 1 0 2.018731 -1.156492 -1.608776 14 1 0 2.018254 1.157492 -1.608337 15 6 0 -2.403974 -0.000253 0.328112 16 6 0 -0.622402 -0.699437 -0.956004 17 6 0 -0.622568 0.699911 -0.955682 18 1 0 -2.237654 -0.000490 1.413298 19 1 0 -0.294957 -1.413951 -1.686802 20 1 0 -0.295265 1.414818 -1.686189 21 1 0 -3.449525 -0.000308 -0.004404 22 8 0 -1.749345 1.164208 -0.243615 23 8 0 -1.749058 -1.164304 -0.244153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533623 1.0814496 0.9942975 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 382.1426631369 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000009 -0.000010 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) = -0.615377176541E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9998 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 -0.000000635 -0.000000199 0.000006938 2 6 -0.000001352 -0.000000753 0.000002585 3 6 -0.000005042 -0.000000950 -0.000002308 4 6 0.000000012 -0.000002383 0.000001297 5 6 -0.000002055 -0.000000747 -0.000001287 6 6 0.000005590 -0.000005482 -0.000003677 7 1 0.000000385 0.000000258 -0.000000110 8 1 0.000000619 -0.000000156 -0.000000195 9 1 -0.000003991 -0.000001074 0.000003724 10 1 0.000000077 -0.000000058 0.000000207 11 1 -0.000000198 -0.000000138 -0.000000618 12 1 -0.000001177 0.000000957 0.000001379 13 1 0.000000748 -0.000000315 0.000000103 14 1 -0.000000249 0.000000000 -0.000000210 15 6 -0.000000396 0.000002320 -0.000000483 16 6 0.000014243 0.000007443 -0.000006611 17 6 -0.000012960 -0.000003817 0.000004531 18 1 0.000000215 -0.000000050 -0.000000005 19 1 -0.000001980 0.000000931 -0.000001978 20 1 0.000008259 0.000002365 -0.000000506 21 1 0.000000181 0.000000141 0.000000229 22 8 -0.000001428 0.000001489 -0.000005292 23 8 0.000001132 0.000000214 0.000002288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014243 RMS 0.000003505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008321 RMS 0.000001666 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07137 0.00123 0.00237 0.00477 0.00568 Eigenvalues --- 0.01069 0.01307 0.01721 0.01781 0.02289 Eigenvalues --- 0.02414 0.02565 0.02886 0.03036 0.03148 Eigenvalues --- 0.03456 0.03670 0.03999 0.04331 0.04572 Eigenvalues --- 0.04749 0.05479 0.05906 0.06437 0.06502 Eigenvalues --- 0.06815 0.06960 0.07369 0.07612 0.08333 Eigenvalues --- 0.08808 0.08958 0.09356 0.10190 0.10288 Eigenvalues --- 0.10763 0.10859 0.12911 0.15330 0.20990 Eigenvalues --- 0.24517 0.24716 0.24771 0.25304 0.25743 Eigenvalues --- 0.25747 0.26327 0.26370 0.26657 0.26935 Eigenvalues --- 0.27109 0.27616 0.31135 0.31811 0.33771 Eigenvalues --- 0.34203 0.36215 0.36660 0.39492 0.44197 Eigenvalues --- 0.46384 0.52528 0.58135 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 0.55476 0.54181 0.18536 -0.15830 -0.15135 R21 D82 D71 R4 R2 1 -0.14238 0.13221 0.13138 -0.12196 -0.12053 RFO step: Lambda0=2.391618847D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R2 2.62358 0.00001 0.00000 0.00001 0.00001 2.62359 R3 2.05228 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.62361 0.00000 0.00000 0.00000 0.00000 2.62361 R5 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R6 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85368 R7 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R8 4.04749 0.00001 0.00000 0.00013 0.00013 4.04762 R9 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R10 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R11 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R12 2.85365 0.00000 0.00000 0.00002 0.00002 2.85367 R13 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R14 2.08945 0.00000 0.00000 0.00000 0.00000 2.08946 R15 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R16 4.04815 0.00000 0.00000 -0.00008 -0.00008 4.04806 R17 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R18 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R19 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R20 2.74591 0.00000 0.00000 0.00000 0.00000 2.74590 R21 2.64438 0.00000 0.00000 0.00001 0.00001 2.64439 R22 2.02811 0.00000 0.00000 0.00001 0.00001 2.02811 R23 2.66725 0.00000 0.00000 0.00000 0.00000 2.66725 R24 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02813 R25 2.66728 0.00000 0.00000 -0.00001 -0.00001 2.66728 A1 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.09694 0.00000 0.00000 0.00001 0.00001 2.09696 A3 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A4 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A5 2.09697 0.00000 0.00000 0.00000 0.00000 2.09696 A6 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A7 2.09446 0.00000 0.00000 0.00000 0.00000 2.09447 A8 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A9 1.70237 0.00000 0.00000 -0.00003 -0.00003 1.70233 A10 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 A11 1.66237 0.00000 0.00000 -0.00001 -0.00001 1.66236 A12 1.71216 0.00000 0.00000 0.00005 0.00005 1.71221 A13 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A14 1.87873 0.00000 0.00000 -0.00001 -0.00001 1.87873 A15 1.93894 0.00000 0.00000 0.00001 0.00001 1.93895 A16 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A17 1.92713 0.00000 0.00000 0.00001 0.00001 1.92713 A18 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A19 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A20 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A21 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A22 1.87873 0.00000 0.00000 0.00001 0.00001 1.87875 A23 1.93895 0.00000 0.00000 -0.00002 -0.00002 1.93894 A24 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A25 2.09450 0.00000 0.00000 0.00002 0.00002 2.09452 A26 2.09659 0.00000 0.00000 -0.00002 -0.00002 2.09657 A27 1.70215 0.00000 0.00000 0.00005 0.00005 1.70220 A28 2.01605 0.00000 0.00000 -0.00002 -0.00002 2.01603 A29 1.66225 0.00000 0.00000 0.00000 0.00000 1.66225 A30 1.71229 0.00000 0.00000 0.00000 0.00000 1.71229 A31 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A32 1.89742 0.00000 0.00000 0.00000 0.00000 1.89742 A33 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A34 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A35 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A36 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A37 1.88262 0.00000 0.00000 -0.00008 -0.00008 1.88254 A38 1.53303 0.00000 0.00000 0.00003 0.00003 1.53306 A39 1.77885 0.00000 0.00000 0.00003 0.00003 1.77887 A40 2.29957 0.00000 0.00000 0.00000 0.00000 2.29957 A41 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A42 1.94732 0.00000 0.00000 0.00002 0.00002 1.94734 A43 1.88248 0.00000 0.00000 0.00007 0.00007 1.88255 A44 1.53316 0.00000 0.00000 0.00004 0.00004 1.53320 A45 1.77887 0.00000 0.00000 -0.00002 -0.00002 1.77885 A46 2.29953 0.00000 0.00000 -0.00001 -0.00001 2.29952 A47 1.90621 0.00000 0.00000 -0.00001 -0.00001 1.90620 A48 1.94735 0.00000 0.00000 -0.00003 -0.00003 1.94732 A49 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A50 1.86978 0.00000 0.00000 0.00000 0.00000 1.86978 D1 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D2 2.95175 0.00000 0.00000 -0.00006 -0.00006 2.95169 D3 -2.95160 0.00000 0.00000 -0.00003 -0.00003 -2.95164 D4 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D5 0.61831 0.00000 0.00000 0.00000 0.00000 0.61831 D6 -2.95050 0.00000 0.00000 -0.00008 -0.00008 -2.95058 D7 -1.13618 0.00000 0.00000 -0.00004 -0.00004 -1.13623 D8 -2.71465 0.00000 0.00000 -0.00002 -0.00002 -2.71467 D9 -0.00028 0.00000 0.00000 -0.00009 -0.00009 -0.00037 D10 1.81404 0.00000 0.00000 -0.00006 -0.00006 1.81398 D11 -0.61844 0.00000 0.00000 -0.00001 -0.00001 -0.61844 D12 2.95062 0.00000 0.00000 0.00000 0.00000 2.95062 D13 1.13633 0.00000 0.00000 -0.00004 -0.00004 1.13629 D14 2.71456 0.00000 0.00000 0.00000 0.00000 2.71457 D15 0.00044 0.00000 0.00000 0.00001 0.00001 0.00044 D16 -1.81386 0.00000 0.00000 -0.00002 -0.00002 -1.81389 D17 0.58844 0.00000 0.00000 0.00011 0.00011 0.58855 D18 -1.51556 0.00000 0.00000 0.00012 0.00012 -1.51544 D19 2.76311 0.00000 0.00000 0.00012 0.00012 2.76322 D20 -2.96173 0.00000 0.00000 0.00010 0.00010 -2.96163 D21 1.21745 0.00000 0.00000 0.00011 0.00011 1.21756 D22 -0.78707 0.00000 0.00000 0.00011 0.00011 -0.78696 D23 -1.18898 0.00000 0.00000 0.00015 0.00015 -1.18883 D24 2.99020 0.00000 0.00000 0.00016 0.00016 2.99037 D25 0.98569 0.00000 0.00000 0.00016 0.00016 0.98585 D26 -0.99931 0.00000 0.00000 0.00003 0.00003 -0.99928 D27 2.95435 0.00000 0.00000 0.00001 0.00001 2.95437 D28 1.00655 0.00000 0.00000 0.00004 0.00004 1.00659 D29 1.11681 0.00000 0.00000 0.00003 0.00003 1.11684 D30 -1.21272 0.00000 0.00000 0.00001 0.00001 -1.21271 D31 3.12267 0.00000 0.00000 0.00003 0.00003 3.12270 D32 -3.12893 0.00000 0.00000 0.00005 0.00005 -3.12888 D33 0.82474 0.00000 0.00000 0.00002 0.00002 0.82476 D34 -1.12307 0.00000 0.00000 0.00005 0.00005 -1.12302 D35 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 D36 -2.08829 0.00000 0.00000 -0.00016 -0.00016 -2.08846 D37 2.18113 0.00000 0.00000 -0.00016 -0.00016 2.18096 D38 2.08831 0.00000 0.00000 -0.00016 -0.00016 2.08815 D39 0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00017 D40 -2.01376 0.00000 0.00000 -0.00018 -0.00018 -2.01393 D41 -2.18111 0.00000 0.00000 -0.00015 -0.00015 -2.18126 D42 2.01378 0.00000 0.00000 -0.00018 -0.00018 2.01361 D43 0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00016 D44 -0.58841 0.00000 0.00000 0.00010 0.00010 -0.58831 D45 2.96153 0.00000 0.00000 0.00017 0.00017 2.96170 D46 1.18868 0.00000 0.00000 0.00017 0.00017 1.18885 D47 1.51558 0.00000 0.00000 0.00012 0.00012 1.51570 D48 -1.21766 0.00000 0.00000 0.00019 0.00019 -1.21748 D49 -2.99051 0.00000 0.00000 0.00019 0.00019 -2.99032 D50 -2.76309 0.00000 0.00000 0.00012 0.00012 -2.76297 D51 0.78685 0.00000 0.00000 0.00019 0.00019 0.78704 D52 -0.98599 0.00000 0.00000 0.00019 0.00019 -0.98580 D53 0.99935 0.00000 0.00000 0.00004 0.00004 0.99940 D54 -2.95428 0.00000 0.00000 0.00003 0.00003 -2.95425 D55 -1.00653 0.00000 0.00000 0.00006 0.00006 -1.00648 D56 -1.11674 0.00000 0.00000 0.00002 0.00002 -1.11672 D57 1.21281 0.00000 0.00000 0.00000 0.00000 1.21281 D58 -3.12263 0.00000 0.00000 0.00003 0.00003 -3.12260 D59 3.12897 0.00000 0.00000 0.00004 0.00004 3.12901 D60 -0.82466 0.00000 0.00000 0.00003 0.00003 -0.82464 D61 1.12309 0.00000 0.00000 0.00005 0.00005 1.12313 D62 1.88898 0.00000 0.00000 -0.00003 -0.00003 1.88895 D63 -2.17549 0.00000 0.00000 -0.00003 -0.00003 -2.17551 D64 -0.15264 0.00000 0.00000 -0.00003 -0.00003 -0.15266 D65 -1.88898 0.00000 0.00000 0.00000 0.00000 -1.88899 D66 2.17549 0.00000 0.00000 0.00000 0.00000 2.17549 D67 0.15264 0.00000 0.00000 0.00000 0.00000 0.15264 D68 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D69 1.80757 0.00000 0.00000 0.00008 0.00008 1.80766 D70 -1.92004 0.00000 0.00000 -0.00004 -0.00004 -1.92008 D71 -1.80762 0.00000 0.00000 0.00000 0.00000 -1.80761 D72 -0.00001 0.00000 0.00000 0.00012 0.00012 0.00011 D73 2.55556 0.00000 0.00000 0.00000 0.00000 2.55557 D74 1.92000 0.00000 0.00000 -0.00004 -0.00004 1.91996 D75 -2.55558 0.00000 0.00000 0.00008 0.00008 -2.55550 D76 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D77 1.89199 0.00000 0.00000 -0.00005 -0.00005 1.89194 D78 -0.09649 0.00000 0.00000 0.00003 0.00003 -0.09646 D79 -2.77841 0.00000 0.00000 0.00000 0.00000 -2.77841 D80 -1.89185 0.00000 0.00000 -0.00002 -0.00002 -1.89187 D81 0.09650 0.00000 0.00000 0.00004 0.00004 0.09654 D82 2.77840 0.00000 0.00000 -0.00005 -0.00005 2.77835 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-3.377472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,8) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,17) 2.1418 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5426 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1057 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5101 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1113 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1057 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0892 -DE/DX = 0.0 ! ! R16 R(6,16) 2.1422 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0972 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4531 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3993 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4115 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0445 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1461 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0429 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1473 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8891 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0039 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1243 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.5386 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5097 -DE/DX = 0.0 ! ! A11 A(4,3,17) 95.2466 -DE/DX = 0.0 ! ! A12 A(9,3,17) 98.0995 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8096 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6436 -DE/DX = 0.0 ! ! A15 A(3,4,14) 111.0931 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2085 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.4163 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3413 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8092 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2084 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.4166 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6433 -DE/DX = 0.0 ! ! A23 A(6,5,13) 111.0937 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3411 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.0061 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.1258 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.5257 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5111 -DE/DX = 0.0 ! ! A29 A(5,6,16) 95.2399 -DE/DX = 0.0 ! ! A30 A(12,6,16) 98.1069 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.3558 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.714 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.7133 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.0665 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.0661 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.4976 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.8663 -DE/DX = 0.0 ! ! A38 A(6,16,19) 87.8362 -DE/DX = 0.0 ! ! A39 A(6,16,23) 101.9204 -DE/DX = 0.0 ! ! A40 A(17,16,19) 131.7556 -DE/DX = 0.0 ! ! A41 A(17,16,23) 109.2168 -DE/DX = 0.0 ! ! A42 A(19,16,23) 111.5734 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.8584 -DE/DX = 0.0 ! ! A44 A(3,17,20) 87.8434 -DE/DX = 0.0 ! ! A45 A(3,17,22) 101.922 -DE/DX = 0.0 ! ! A46 A(16,17,20) 131.7532 -DE/DX = 0.0 ! ! A47 A(16,17,22) 109.2176 -DE/DX = 0.0 ! ! A48 A(20,17,22) 111.5749 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.1296 -DE/DX = 0.0 ! ! A50 A(15,23,16) 107.1306 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0052 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.123 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.1144 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.4267 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.0512 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.0986 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -155.5381 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.0161 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 103.9366 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.4337 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 169.0583 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 65.1067 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 155.5329 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.0249 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -103.9267 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 33.7152 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -86.8353 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 158.3144 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -169.6948 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 69.7548 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -45.0956 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -68.1235 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 171.326 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 56.4757 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.2563 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 169.2719 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 57.671 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 63.9883 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -69.4835 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 178.9156 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -179.2744 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 47.2538 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.3471 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -119.6503 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 124.9693 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 119.6512 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0007 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -115.3797 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -124.9683 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 115.3812 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0008 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -33.7134 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 169.683 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 68.1066 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 86.8366 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -69.767 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -171.3434 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -158.3132 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 45.0833 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -56.4931 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 57.2586 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -169.268 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -57.6702 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -63.9845 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 69.4889 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -178.9132 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 179.2768 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -47.2498 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.3481 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 108.2303 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -124.6462 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -8.7455 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -108.2308 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 124.6464 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 8.7455 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0019 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 103.5663 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -110.0101 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -103.5688 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0006 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 146.423 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 110.008 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -146.4238 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0002 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 108.4031 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -5.5285 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -159.1913 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -108.3949 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 5.5288 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 159.1906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934570 2.783599 -0.030385 2 6 0 -2.987513 1.376674 -0.021938 3 6 0 -3.314575 0.728693 -1.205442 4 6 0 -4.314934 1.346489 -2.153095 5 6 0 -4.256980 2.887934 -2.162306 6 6 0 -3.212643 3.440120 -1.221659 7 1 0 -2.514645 3.318681 0.816246 8 1 0 -2.608663 0.821722 0.831247 9 1 0 -3.193535 -0.350536 -1.289280 10 1 0 -5.327969 1.020604 -1.832909 11 1 0 -5.242541 3.292762 -1.846473 12 1 0 -3.010782 4.506086 -1.318426 13 1 0 -4.103262 3.261998 -3.191383 14 1 0 -4.190184 0.949690 -3.177565 15 6 0 0.116359 1.958577 -0.923206 16 6 0 -1.537124 2.712564 -2.340706 17 6 0 -1.589816 1.314234 -2.332303 18 1 0 -0.130065 1.974298 0.146522 19 1 0 -1.782112 3.432486 -3.098011 20 1 0 -1.888650 0.605775 -3.081063 21 1 0 1.182996 1.916868 -1.176763 22 8 0 -0.537441 0.814434 -1.535468 23 8 0 -0.449774 3.141253 -1.549454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407946 0.000000 3 C 2.397458 1.388356 0.000000 4 C 2.911458 2.510933 1.510112 0.000000 5 C 2.510924 2.911464 2.542841 1.542561 0.000000 6 C 1.388337 2.397462 2.713392 2.542816 1.510088 7 H 1.086017 2.167382 3.381590 3.993440 3.477506 8 H 2.167391 1.086013 2.157561 3.477505 3.993437 9 H 3.387430 2.152174 1.089226 2.209888 3.518632 10 H 3.476436 2.980627 2.129010 1.111288 2.177715 11 H 2.980630 3.476417 3.271456 2.177716 1.111291 12 H 2.152167 3.387424 3.791274 3.518599 2.209877 13 H 3.403913 3.852886 3.314156 2.189069 1.105692 14 H 3.852861 3.403926 2.169055 1.105691 2.189065 15 C 3.284198 3.284039 3.655623 4.639357 4.639522 16 C 2.701016 3.043832 2.895496 3.101223 2.731336 17 C 3.044048 2.700971 2.141837 2.731195 3.101483 18 H 2.924297 2.924131 3.677015 4.816172 4.816310 19 H 3.340591 3.891218 3.638785 3.414592 2.701306 20 H 3.891466 3.340663 2.359306 2.701229 3.414872 21 H 4.361164 4.361029 4.651959 5.613001 5.613163 22 O 3.448059 2.934235 2.797988 3.864453 4.304334 23 O 2.934229 3.447776 3.761100 4.304071 3.864528 6 7 8 9 10 6 C 0.000000 7 H 2.157546 0.000000 8 H 3.381601 2.498773 0.000000 9 H 3.791307 4.284540 2.492569 0.000000 10 H 3.271436 4.495995 3.812074 2.594488 0.000000 11 H 2.128989 3.812108 4.495947 4.216931 2.273803 12 H 1.089218 2.492571 4.284546 4.860147 4.216946 13 H 2.169043 4.311382 4.936632 4.182822 2.892958 14 H 3.314122 4.936606 4.311399 2.499903 1.762862 15 C 3.655994 3.434786 3.434572 4.052334 5.598934 16 C 2.142188 3.359951 3.845096 3.637551 4.182235 17 C 2.895944 3.845319 3.359861 2.535995 3.782778 18 H 3.677341 2.818176 2.817929 4.105025 5.643216 19 H 2.359486 3.983838 4.789399 4.424351 4.471103 20 H 3.639211 4.789650 3.983870 2.414072 3.682239 21 H 4.652306 4.428285 4.428106 4.930294 6.605034 22 O 3.761570 3.963728 3.145052 2.910773 4.804179 23 O 2.798252 3.145109 3.963428 4.448428 5.326752 11 12 13 14 15 11 H 0.000000 12 H 2.594559 0.000000 13 H 1.762863 2.499847 0.000000 14 H 2.892965 4.182744 2.313983 0.000000 15 C 5.599132 4.052778 4.964750 4.964505 0.000000 16 C 3.782990 2.536424 2.758731 3.293446 2.304736 17 C 4.182464 3.637996 3.293816 2.758492 2.304727 18 H 5.643385 4.105430 5.346596 5.346396 1.097857 19 H 3.682451 2.414368 2.329276 3.459685 3.241354 20 H 4.471319 4.424760 3.460087 2.329088 3.241371 21 H 6.605234 4.930709 5.814860 5.814611 1.097153 22 O 5.326988 4.448912 4.631167 4.007157 1.453060 23 O 4.804351 2.911169 4.007305 4.630806 1.453071 16 17 18 19 20 16 C 0.000000 17 C 1.399348 0.000000 18 H 2.951467 2.951462 0.000000 19 H 1.073228 2.260593 3.922061 0.000000 20 H 2.260589 1.073247 3.922090 2.828769 0.000000 21 H 3.063812 3.063808 1.865076 3.844496 3.844520 22 O 2.291434 1.411466 2.083346 3.293166 2.063533 23 O 1.411448 2.291408 2.083347 2.063485 3.293151 21 22 23 21 H 0.000000 22 O 2.074592 0.000000 23 O 2.074597 2.328512 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 0.600406 -0.704337 1.452356 2 6 0 0.600169 0.703609 1.452667 3 6 0 0.990295 1.356641 0.291253 4 6 0 2.080885 0.771599 -0.574066 5 6 0 2.081193 -0.770962 -0.574359 6 6 0 0.990848 -1.356750 0.290723 7 1 0 0.138678 -1.250000 2.269970 8 1 0 0.138312 1.248773 2.270535 9 1 0 0.835764 2.430029 0.189407 10 1 0 3.054367 1.137340 -0.182241 11 1 0 3.054819 -1.136463 -0.182661 12 1 0 0.836588 -2.430118 0.188347 13 1 0 2.018731 -1.156492 -1.608776 14 1 0 2.018254 1.157492 -1.608337 15 6 0 -2.403974 -0.000253 0.328112 16 6 0 -0.622402 -0.699437 -0.956004 17 6 0 -0.622568 0.699911 -0.955682 18 1 0 -2.237654 -0.000490 1.413298 19 1 0 -0.294957 -1.413951 -1.686802 20 1 0 -0.295265 1.414818 -1.686189 21 1 0 -3.449525 -0.000308 -0.004404 22 8 0 -1.749345 1.164208 -0.243615 23 8 0 -1.749058 -1.164304 -0.244153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533623 1.0814496 0.9942975 ********************************************************************** 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 -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.07833 0.31889 -0.02257 0.34744 -0.26081 2 1PX -0.00693 0.04181 0.00276 -0.00625 0.03274 3 1PY 0.01520 0.05630 0.01636 0.08239 -0.06040 4 1PZ -0.03269 -0.10649 0.01278 0.00624 -0.00118 5 2 C 1S 0.07834 0.31889 0.02255 0.34725 -0.26108 6 1PX -0.00692 0.04183 -0.00277 -0.00625 0.03268 7 1PY -0.01518 -0.05624 0.01638 -0.08253 0.06022 8 1PZ -0.03270 -0.10652 -0.01276 0.00629 -0.00103 9 3 C 1S 0.07849 0.34277 0.04739 0.07176 -0.02332 10 1PX -0.01942 0.03425 -0.01569 -0.03920 0.12762 11 1PY -0.02806 -0.10654 0.00220 -0.03786 0.01321 12 1PZ -0.00059 0.01492 -0.00397 0.14889 -0.11337 13 4 C 1S 0.05197 0.35854 0.01635 -0.16241 0.36118 14 1PX -0.01963 -0.06176 -0.00807 -0.01086 0.05271 15 1PY -0.00819 -0.05603 0.01026 0.02738 -0.06894 16 1PZ 0.00953 0.05333 0.00312 0.05527 -0.03083 17 5 C 1S 0.05197 0.35853 -0.01638 -0.16220 0.36150 18 1PX -0.01963 -0.06178 0.00807 -0.01091 0.05260 19 1PY 0.00818 0.05599 0.01025 -0.02753 0.06878 20 1PZ 0.00953 0.05335 -0.00312 0.05530 -0.03074 21 6 C 1S 0.07846 0.34276 -0.04740 0.07216 -0.02274 22 1PX -0.01941 0.03421 0.01568 -0.03922 0.12765 23 1PY 0.02806 0.10655 0.00219 0.03777 -0.01314 24 1PZ -0.00057 0.01497 0.00397 0.14891 -0.11338 25 7 H 1S 0.02534 0.09111 -0.01100 0.14484 -0.11106 26 8 H 1S 0.02534 0.09111 0.01099 0.14476 -0.11118 27 9 H 1S 0.02764 0.10993 0.02649 0.00891 -0.00945 28 10 H 1S 0.01688 0.13861 0.00628 -0.06369 0.16926 29 11 H 1S 0.01688 0.13860 -0.00629 -0.06360 0.16941 30 12 H 1S 0.02763 0.10992 -0.02649 0.00910 -0.00917 31 13 H 1S 0.02106 0.13601 -0.00917 -0.09980 0.16265 32 14 H 1S 0.02106 0.13601 0.00916 -0.09990 0.16249 33 15 C 1S 0.32743 -0.12255 0.00002 0.32578 0.30501 34 1PX 0.15187 -0.02442 -0.00003 -0.02602 -0.03262 35 1PY 0.00004 -0.00001 0.24857 0.00001 0.00003 36 1PZ -0.11809 0.03799 0.00005 0.03216 0.00050 37 16 C 1S 0.29773 0.08227 -0.15946 -0.34005 -0.26037 38 1PX -0.13709 0.09795 0.12177 -0.00281 0.00103 39 1PY 0.07171 0.01744 0.11270 -0.07177 -0.05847 40 1PZ 0.09576 -0.00357 -0.07635 0.05880 0.00779 41 17 C 1S 0.29773 0.08229 0.15946 -0.34012 -0.26048 42 1PX -0.13706 0.09795 -0.12179 -0.00287 0.00096 43 1PY -0.07178 -0.01740 0.11264 0.07169 0.05839 44 1PZ 0.09572 -0.00357 0.07641 0.05883 0.00781 45 18 H 1S 0.10655 -0.03310 0.00001 0.16310 0.12539 46 19 H 1S 0.07465 0.05562 -0.06661 -0.15758 -0.09789 47 20 H 1S 0.07465 0.05563 0.06660 -0.15765 -0.09797 48 21 H 1S 0.09841 -0.04773 0.00001 0.15050 0.14912 49 22 O 1S 0.46978 -0.14654 0.62343 0.04736 0.07258 50 1PX 0.06626 0.03277 0.06257 -0.16027 -0.15768 51 1PY -0.21020 0.05236 -0.08800 -0.04667 -0.05148 52 1PZ -0.02419 -0.00929 -0.02666 0.13809 0.10540 53 23 O 1S 0.46980 -0.14658 -0.62342 0.04730 0.07248 54 1PX 0.06622 0.03277 -0.06256 -0.16024 -0.15763 55 1PY 0.21023 -0.05235 -0.08800 0.04655 0.05137 56 1PZ -0.02410 -0.00931 0.02664 0.13809 0.10540 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76551 1 1 C 1S -0.22649 -0.04018 -0.13049 0.27366 -0.19910 2 1PX -0.03163 -0.01984 -0.01667 -0.02369 0.07305 3 1PY 0.16122 -0.00342 0.08826 -0.18279 -0.22218 4 1PZ 0.09489 -0.00559 0.01036 -0.01485 -0.21608 5 2 C 1S 0.22643 -0.04024 0.13059 -0.27365 -0.19908 6 1PX 0.03159 -0.01986 0.01662 0.02375 0.07297 7 1PY 0.16128 0.00337 0.08816 -0.18281 0.22231 8 1PZ -0.09481 -0.00557 -0.01025 0.01479 -0.21598 9 3 C 1S 0.45040 -0.01737 0.08670 -0.05585 0.36696 10 1PX 0.02350 -0.03109 0.02985 0.18350 -0.01679 11 1PY 0.01793 -0.00425 -0.00688 0.00343 0.13521 12 1PZ 0.01942 -0.02973 0.10399 -0.23221 -0.02719 13 4 C 1S 0.24953 -0.05804 0.00998 0.35335 -0.14469 14 1PX -0.06397 -0.03202 0.00622 0.02913 -0.16665 15 1PY 0.14710 0.00949 0.00645 0.19064 0.15110 16 1PZ 0.05249 -0.01773 0.03331 -0.03594 0.11410 17 5 C 1S -0.24925 -0.05800 -0.00990 -0.35332 -0.14473 18 1PX 0.06396 -0.03202 -0.00615 -0.02918 -0.16660 19 1PY 0.14720 -0.00953 0.00655 0.19064 -0.15119 20 1PZ -0.05244 -0.01771 -0.03334 0.03599 0.11403 21 6 C 1S -0.45038 -0.01729 -0.08688 0.05580 0.36693 22 1PX -0.02338 -0.03108 -0.02981 -0.18351 -0.01679 23 1PY 0.01793 0.00423 -0.00675 0.00329 -0.13521 24 1PZ -0.01944 -0.02970 -0.10396 0.23222 -0.02727 25 7 H 1S -0.10204 -0.01393 -0.07695 0.17634 -0.13886 26 8 H 1S 0.10202 -0.01397 0.07701 -0.17633 -0.13885 27 9 H 1S 0.21565 -0.00749 0.02301 -0.02654 0.25166 28 10 H 1S 0.11733 -0.04288 0.01539 0.19982 -0.09836 29 11 H 1S -0.11718 -0.04285 -0.01535 -0.19980 -0.09839 30 12 H 1S -0.21565 -0.00744 -0.02315 0.02651 0.25166 31 13 H 1S -0.11789 -0.01045 0.01816 -0.21518 -0.09226 32 14 H 1S 0.11800 -0.01047 -0.01813 0.21519 -0.09225 33 15 C 1S 0.00037 0.44578 0.00000 0.00000 0.03931 34 1PX -0.00003 -0.09703 -0.00004 -0.00002 -0.02293 35 1PY -0.06682 -0.00003 0.28198 0.06823 0.00007 36 1PZ 0.00002 0.08245 0.00007 0.00001 0.01776 37 16 C 1S -0.08354 0.24793 0.34476 0.06168 -0.04205 38 1PX -0.05073 0.12910 -0.02465 -0.01350 0.06120 39 1PY 0.05948 0.21367 -0.23459 -0.04150 -0.08085 40 1PZ -0.00327 -0.09954 -0.04246 0.01745 0.03658 41 17 C 1S 0.08295 0.24792 -0.34473 -0.06168 -0.04221 42 1PX 0.05078 0.12914 0.02469 0.01351 0.06123 43 1PY 0.05960 -0.21360 -0.23464 -0.04148 0.08073 44 1PZ 0.00337 -0.09964 0.04233 -0.01751 0.03665 45 18 H 1S 0.00017 0.23521 0.00000 -0.00001 0.01923 46 19 H 1S -0.07498 0.10068 0.25991 0.02606 0.01410 47 20 H 1S 0.07474 0.10067 -0.25990 -0.02604 0.01398 48 21 H 1S 0.00018 0.23733 0.00000 0.00001 0.02863 49 22 O 1S -0.09227 -0.37004 0.11792 0.03479 0.03690 50 1PX 0.05353 -0.09854 -0.30255 -0.08126 -0.01445 51 1PY 0.02193 -0.16921 -0.06452 -0.01492 0.03686 52 1PZ -0.02376 0.07993 0.23234 0.04219 0.03682 53 23 O 1S 0.09231 -0.37004 -0.11796 -0.03476 0.03686 54 1PX -0.05389 -0.09857 0.30257 0.08124 -0.01428 55 1PY 0.02202 0.16915 -0.06433 -0.01489 -0.03692 56 1PZ 0.02406 0.08001 -0.23238 -0.04220 0.03666 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S -0.05638 -0.00349 -0.03813 0.21858 -0.01548 2 1PX 0.08940 -0.15543 0.01921 -0.04431 0.08019 3 1PY 0.03116 -0.11689 0.17270 -0.12285 -0.05490 4 1PZ -0.16900 0.13706 -0.17101 0.14087 -0.04035 5 2 C 1S -0.05639 -0.00353 -0.03823 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.87074 32 14 H 1S 0.00000 0.87074 33 15 C 1S 0.00000 0.00000 1.12671 34 1PX 0.00000 0.00000 0.00000 0.96818 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68782 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.00383 37 16 C 1S 0.00000 1.12965 38 1PX 0.00000 0.00000 0.88920 39 1PY 0.00000 0.00000 0.00000 0.97593 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99908 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12964 42 1PX 0.00000 0.88915 43 1PY 0.00000 0.00000 0.97602 44 1PZ 0.00000 0.00000 0.00000 0.99904 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.87367 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.82533 47 20 H 1S 0.00000 0.82533 48 21 H 1S 0.00000 0.00000 0.87190 49 22 O 1S 0.00000 0.00000 0.00000 1.85724 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45280 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40146 52 1PZ 0.00000 1.71438 53 23 O 1S 0.00000 0.00000 1.85724 54 1PX 0.00000 0.00000 0.00000 1.45279 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40154 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71430 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05079 3 1PY 1.00041 4 1PZ 1.01971 5 2 C 1S 1.10352 6 1PX 1.05085 7 1PY 1.00038 8 1PZ 1.01975 9 3 C 1S 1.12079 10 1PX 0.95946 11 1PY 1.04873 12 1PZ 0.96766 13 4 C 1S 1.08632 14 1PX 1.07750 15 1PY 1.00095 16 1PZ 1.09980 17 5 C 1S 1.08631 18 1PX 1.07751 19 1PY 1.00092 20 1PZ 1.09981 21 6 C 1S 1.12079 22 1PX 0.95950 23 1PY 1.04872 24 1PZ 0.96769 25 7 H 1S 0.85669 26 8 H 1S 0.85669 27 9 H 1S 0.86794 28 10 H 1S 0.85782 29 11 H 1S 0.85782 30 12 H 1S 0.86794 31 13 H 1S 0.87074 32 14 H 1S 0.87074 33 15 C 1S 1.12671 34 1PX 0.96818 35 1PY 0.68782 36 1PZ 1.00383 37 16 C 1S 1.12965 38 1PX 0.88920 39 1PY 0.97593 40 1PZ 0.99908 41 17 C 1S 1.12964 42 1PX 0.88915 43 1PY 0.97602 44 1PZ 0.99904 45 18 H 1S 0.87367 46 19 H 1S 0.82533 47 20 H 1S 0.82533 48 21 H 1S 0.87190 49 22 O 1S 1.85724 50 1PX 1.45280 51 1PY 1.40146 52 1PZ 1.71438 53 23 O 1S 1.85724 54 1PX 1.45279 55 1PY 1.40154 56 1PZ 1.71430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174503 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096640 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096687 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.856690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856686 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867941 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857821 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867938 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.870736 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786550 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993866 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993862 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825328 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825326 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871904 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425885 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425868 Mulliken charges: 1 1 C -0.174431 2 C -0.174503 3 C -0.096640 4 C -0.264561 5 C -0.264547 6 C -0.096687 7 H 0.143310 8 H 0.143314 9 H 0.132059 10 H 0.142179 11 H 0.142179 12 H 0.132062 13 H 0.129264 14 H 0.129262 15 C 0.213450 16 C 0.006134 17 C 0.006138 18 H 0.126329 19 H 0.174672 20 H 0.174674 21 H 0.128096 22 O -0.425885 23 O -0.425868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031122 2 C -0.031188 3 C 0.035420 4 C 0.006879 5 C 0.006896 6 C 0.035375 15 C 0.467875 16 C 0.180806 17 C 0.180812 22 O -0.425885 23 O -0.425868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0003 Z= -0.8205 Tot= 1.4154 N-N= 3.821426631369D+02 E-N=-6.880778678211D+02 KE=-3.752893953787D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023687 2 O -1.086772 -1.118407 3 O -1.057415 -0.868342 4 O -0.964275 -0.969613 5 O -0.953676 -0.967478 6 O -0.944927 -0.984038 7 O -0.867810 -0.803185 8 O -0.801063 -0.735997 9 O -0.787717 -0.817658 10 O -0.765505 -0.794924 11 O -0.658267 -0.633351 12 O -0.634236 -0.606761 13 O -0.621557 -0.602766 14 O -0.602481 -0.640954 15 O -0.583669 -0.555580 16 O -0.567806 -0.543476 17 O -0.552641 -0.507346 18 O -0.528807 -0.499503 19 O -0.502935 -0.527586 20 O -0.499278 -0.493995 21 O -0.493850 -0.487798 22 O -0.486208 -0.342745 23 O -0.463797 -0.415810 24 O -0.461724 -0.470808 25 O -0.443940 -0.403950 26 O -0.429387 -0.448084 27 O -0.423918 -0.445393 28 O -0.388791 -0.382052 29 O -0.308445 -0.370855 30 O -0.298956 -0.302328 31 V 0.016327 -0.300420 32 V 0.017883 -0.285182 33 V 0.061142 -0.190746 34 V 0.083465 -0.151133 35 V 0.089343 -0.257394 36 V 0.113458 -0.133735 37 V 0.143963 -0.214547 38 V 0.148814 -0.227470 39 V 0.162428 -0.159854 40 V 0.168108 -0.154107 41 V 0.173744 -0.219008 42 V 0.184887 -0.270749 43 V 0.185583 -0.196647 44 V 0.188629 -0.267246 45 V 0.192294 -0.245691 46 V 0.199760 -0.226004 47 V 0.207498 -0.259820 48 V 0.208361 -0.240234 49 V 0.212162 -0.257049 50 V 0.217984 -0.270276 51 V 0.219138 -0.261653 52 V 0.227081 -0.263243 53 V 0.230031 -0.261825 54 V 0.236029 -0.243489 55 V 0.239533 -0.246724 56 V 0.241073 -0.215540 Total kinetic energy from orbitals=-3.752893953787D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C9H12O2|PTH115|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.9345697829, 2.7835989454,-0.0303846184|C,-2.9875129598,1.3766742809,-0.0219381072| C,-3.3145745615,0.7286925381,-1.2054421133|C,-4.314933997,1.34648916,- 2.1530946346|C,-4.256979645,2.887933948,-2.1623057857|C,-3.2126425481, 3.4401203846,-1.2216587375|H,-2.5146447763,3.3186805235,0.8162464573|H ,-2.6086626886,0.8217224121,0.831247203|H,-3.1935352477,-0.3505357722, -1.2892798257|H,-5.3279692637,1.020604269,-1.832908874|H,-5.2425411186 ,3.2927617253,-1.8464733105|H,-3.0107821859,4.5060862954,-1.3184259504 |H,-4.1032622077,3.2619983352,-3.1913834176|H,-4.1901843694,0.94968963 45,-3.1775650156|C,0.1163589472,1.9585772919,-0.9232057592|C,-1.537124 0483,2.7125638612,-2.3407059999|C,-1.5898155385,1.3142335806,-2.332302 7842|H,-0.1300648336,1.9742979541,0.1465222654|H,-1.7821115889,3.43248 59387,-3.0980109145|H,-1.8886503756,0.6057745605,-3.0810630804|H,1.182 9955656,1.9168680195,-1.1767630176|O,-0.5374411961,0.8144342108,-1.535 4677549|O,-0.4497739497,3.1412532927,-1.5494535845||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0061538|RMSD=7.973e-009|RMSF=3.505e-006|Dipole= -0.4281683,0.0140196,-0.355753|PG=C01 [X(C9H12O2)]||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:59:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9345697829,2.7835989454,-0.0303846184 C,0,-2.9875129598,1.3766742809,-0.0219381072 C,0,-3.3145745615,0.7286925381,-1.2054421133 C,0,-4.314933997,1.34648916,-2.1530946346 C,0,-4.256979645,2.887933948,-2.1623057857 C,0,-3.2126425481,3.4401203846,-1.2216587375 H,0,-2.5146447763,3.3186805235,0.8162464573 H,0,-2.6086626886,0.8217224121,0.831247203 H,0,-3.1935352477,-0.3505357722,-1.2892798257 H,0,-5.3279692637,1.020604269,-1.832908874 H,0,-5.2425411186,3.2927617253,-1.8464733105 H,0,-3.0107821859,4.5060862954,-1.3184259504 H,0,-4.1032622077,3.2619983352,-3.1913834176 H,0,-4.1901843694,0.9496896345,-3.1775650156 C,0,0.1163589472,1.9585772919,-0.9232057592 C,0,-1.5371240483,2.7125638612,-2.3407059999 C,0,-1.5898155385,1.3142335806,-2.3323027842 H,0,-0.1300648336,1.9742979541,0.1465222654 H,0,-1.7821115889,3.4324859387,-3.0980109145 H,0,-1.8886503756,0.6057745605,-3.0810630804 H,0,1.1829955656,1.9168680195,-1.1767630176 O,0,-0.5374411961,0.8144342108,-1.5354677549 O,0,-0.4497739497,3.1412532927,-1.5494535845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1418 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1422 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0445 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1461 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0429 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1473 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8891 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0039 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1243 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.5386 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5097 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 95.2466 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.0995 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8096 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6436 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 111.0931 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2085 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.4163 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3413 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8092 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2084 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.4166 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6433 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 111.0937 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3411 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0061 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1258 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5257 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5111 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.2399 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.1069 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3558 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.714 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7133 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0665 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0661 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4976 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.8663 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 87.8362 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 101.9204 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7556 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2168 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5734 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8584 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.8434 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 101.922 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7532 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2176 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5749 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1296 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1306 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0052 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.123 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.1144 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0034 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4267 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0512 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.0986 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5381 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0161 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.9366 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4337 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0583 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 65.1067 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5329 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.0249 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -103.9267 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7152 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -86.8353 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 158.3144 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.6948 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 69.7548 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -45.0956 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -68.1235 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 171.326 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 56.4757 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.2563 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 169.2719 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 57.671 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 63.9883 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -69.4835 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 178.9156 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.2744 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 47.2538 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.3471 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -119.6503 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 124.9693 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 119.6512 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0007 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -115.3797 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -124.9683 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 115.3812 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0008 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.7134 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.683 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 68.1066 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 86.8366 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -69.767 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -171.3434 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -158.3132 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 45.0833 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -56.4931 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 57.2586 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -169.268 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -57.6702 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -63.9845 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 69.4889 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -178.9132 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 179.2768 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -47.2498 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 64.3481 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2303 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6462 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7455 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2308 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6464 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7455 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0019 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 103.5663 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -110.0101 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -103.5688 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0006 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.423 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 110.008 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.4238 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 108.4031 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5285 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.1913 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -108.3949 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5288 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1906 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934570 2.783599 -0.030385 2 6 0 -2.987513 1.376674 -0.021938 3 6 0 -3.314575 0.728693 -1.205442 4 6 0 -4.314934 1.346489 -2.153095 5 6 0 -4.256980 2.887934 -2.162306 6 6 0 -3.212643 3.440120 -1.221659 7 1 0 -2.514645 3.318681 0.816246 8 1 0 -2.608663 0.821722 0.831247 9 1 0 -3.193535 -0.350536 -1.289280 10 1 0 -5.327969 1.020604 -1.832909 11 1 0 -5.242541 3.292762 -1.846473 12 1 0 -3.010782 4.506086 -1.318426 13 1 0 -4.103262 3.261998 -3.191383 14 1 0 -4.190184 0.949690 -3.177565 15 6 0 0.116359 1.958577 -0.923206 16 6 0 -1.537124 2.712564 -2.340706 17 6 0 -1.589816 1.314234 -2.332303 18 1 0 -0.130065 1.974298 0.146522 19 1 0 -1.782112 3.432486 -3.098011 20 1 0 -1.888650 0.605775 -3.081063 21 1 0 1.182996 1.916868 -1.176763 22 8 0 -0.537441 0.814434 -1.535468 23 8 0 -0.449774 3.141253 -1.549454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407946 0.000000 3 C 2.397458 1.388356 0.000000 4 C 2.911458 2.510933 1.510112 0.000000 5 C 2.510924 2.911464 2.542841 1.542561 0.000000 6 C 1.388337 2.397462 2.713392 2.542816 1.510088 7 H 1.086017 2.167382 3.381590 3.993440 3.477506 8 H 2.167391 1.086013 2.157561 3.477505 3.993437 9 H 3.387430 2.152174 1.089226 2.209888 3.518632 10 H 3.476436 2.980627 2.129010 1.111288 2.177715 11 H 2.980630 3.476417 3.271456 2.177716 1.111291 12 H 2.152167 3.387424 3.791274 3.518599 2.209877 13 H 3.403913 3.852886 3.314156 2.189069 1.105692 14 H 3.852861 3.403926 2.169055 1.105691 2.189065 15 C 3.284198 3.284039 3.655623 4.639357 4.639522 16 C 2.701016 3.043832 2.895496 3.101223 2.731336 17 C 3.044048 2.700971 2.141837 2.731195 3.101483 18 H 2.924297 2.924131 3.677015 4.816172 4.816310 19 H 3.340591 3.891218 3.638785 3.414592 2.701306 20 H 3.891466 3.340663 2.359306 2.701229 3.414872 21 H 4.361164 4.361029 4.651959 5.613001 5.613163 22 O 3.448059 2.934235 2.797988 3.864453 4.304334 23 O 2.934229 3.447776 3.761100 4.304071 3.864528 6 7 8 9 10 6 C 0.000000 7 H 2.157546 0.000000 8 H 3.381601 2.498773 0.000000 9 H 3.791307 4.284540 2.492569 0.000000 10 H 3.271436 4.495995 3.812074 2.594488 0.000000 11 H 2.128989 3.812108 4.495947 4.216931 2.273803 12 H 1.089218 2.492571 4.284546 4.860147 4.216946 13 H 2.169043 4.311382 4.936632 4.182822 2.892958 14 H 3.314122 4.936606 4.311399 2.499903 1.762862 15 C 3.655994 3.434786 3.434572 4.052334 5.598934 16 C 2.142188 3.359951 3.845096 3.637551 4.182235 17 C 2.895944 3.845319 3.359861 2.535995 3.782778 18 H 3.677341 2.818176 2.817929 4.105025 5.643216 19 H 2.359486 3.983838 4.789399 4.424351 4.471103 20 H 3.639211 4.789650 3.983870 2.414072 3.682239 21 H 4.652306 4.428285 4.428106 4.930294 6.605034 22 O 3.761570 3.963728 3.145052 2.910773 4.804179 23 O 2.798252 3.145109 3.963428 4.448428 5.326752 11 12 13 14 15 11 H 0.000000 12 H 2.594559 0.000000 13 H 1.762863 2.499847 0.000000 14 H 2.892965 4.182744 2.313983 0.000000 15 C 5.599132 4.052778 4.964750 4.964505 0.000000 16 C 3.782990 2.536424 2.758731 3.293446 2.304736 17 C 4.182464 3.637996 3.293816 2.758492 2.304727 18 H 5.643385 4.105430 5.346596 5.346396 1.097857 19 H 3.682451 2.414368 2.329276 3.459685 3.241354 20 H 4.471319 4.424760 3.460087 2.329088 3.241371 21 H 6.605234 4.930709 5.814860 5.814611 1.097153 22 O 5.326988 4.448912 4.631167 4.007157 1.453060 23 O 4.804351 2.911169 4.007305 4.630806 1.453071 16 17 18 19 20 16 C 0.000000 17 C 1.399348 0.000000 18 H 2.951467 2.951462 0.000000 19 H 1.073228 2.260593 3.922061 0.000000 20 H 2.260589 1.073247 3.922090 2.828769 0.000000 21 H 3.063812 3.063808 1.865076 3.844496 3.844520 22 O 2.291434 1.411466 2.083346 3.293166 2.063533 23 O 1.411448 2.291408 2.083347 2.063485 3.293151 21 22 23 21 H 0.000000 22 O 2.074592 0.000000 23 O 2.074597 2.328512 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 0.600406 -0.704337 1.452356 2 6 0 0.600169 0.703609 1.452667 3 6 0 0.990295 1.356641 0.291253 4 6 0 2.080885 0.771599 -0.574066 5 6 0 2.081193 -0.770962 -0.574359 6 6 0 0.990848 -1.356750 0.290723 7 1 0 0.138678 -1.250000 2.269970 8 1 0 0.138312 1.248773 2.270535 9 1 0 0.835764 2.430029 0.189407 10 1 0 3.054367 1.137340 -0.182241 11 1 0 3.054819 -1.136463 -0.182661 12 1 0 0.836588 -2.430118 0.188347 13 1 0 2.018731 -1.156492 -1.608776 14 1 0 2.018254 1.157492 -1.608337 15 6 0 -2.403974 -0.000253 0.328112 16 6 0 -0.622402 -0.699437 -0.956004 17 6 0 -0.622568 0.699911 -0.955682 18 1 0 -2.237654 -0.000490 1.413298 19 1 0 -0.294957 -1.413951 -1.686802 20 1 0 -0.295265 1.414818 -1.686189 21 1 0 -3.449525 -0.000308 -0.004404 22 8 0 -1.749345 1.164208 -0.243615 23 8 0 -1.749058 -1.164304 -0.244153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533623 1.0814496 0.9942975 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134603737935 -1.331003216760 2.744555468311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.134154453374 1.329628625381 2.745142049873 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.871385638156 2.563680720297 0.550388050586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.932302325703 1.458111321372 -1.084826621817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.932884314151 -1.456907104248 -1.085381193272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.872431472037 -2.563886127582 0.549387572835 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.262064014097 -2.362157158361 4.289621631265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.261371244607 2.359838436657 4.290689786847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.579365656946 4.592089279485 0.357927920191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.771917404185 2.149261098419 -0.344386346688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.772771761862 -2.147604269253 -0.345179048071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.580922021093 -4.592256626041 0.355923834350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.814848385284 -2.185452228590 -3.040146935441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.813947574466 2.187341996092 -3.039315527724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.542851648732 -0.000478833096 0.620042542122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.176170130974 -1.321744162247 -1.806586158219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -1.176482775773 1.322640068827 -1.805977438575 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.228553101045 -0.000926002508 2.670745959291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.557387828506 -2.671980829503 -3.187594535503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.557970169949 2.673618017472 -3.186434564936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.518657231419 -0.000581332254 -0.008322325782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.305782465914 2.200035041020 -0.460366330570 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.305240539947 -2.200214807680 -0.461383104288 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 382.1426631369 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-ts-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) = -0.615377176632E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9998 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=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.86D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.96D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.86D-09 Max=6.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.07833 0.31889 -0.02257 0.34744 -0.26081 2 1PX -0.00693 0.04181 0.00276 -0.00625 0.03274 3 1PY 0.01520 0.05630 0.01636 0.08239 -0.06040 4 1PZ -0.03269 -0.10649 0.01278 0.00624 -0.00118 5 2 C 1S 0.07834 0.31889 0.02255 0.34725 -0.26108 6 1PX -0.00692 0.04183 -0.00277 -0.00625 0.03268 7 1PY -0.01518 -0.05624 0.01638 -0.08253 0.06022 8 1PZ -0.03270 -0.10652 -0.01276 0.00629 -0.00103 9 3 C 1S 0.07849 0.34277 0.04739 0.07176 -0.02332 10 1PX -0.01942 0.03425 -0.01569 -0.03920 0.12762 11 1PY -0.02806 -0.10654 0.00220 -0.03786 0.01321 12 1PZ -0.00059 0.01492 -0.00397 0.14889 -0.11337 13 4 C 1S 0.05197 0.35854 0.01635 -0.16241 0.36118 14 1PX -0.01963 -0.06176 -0.00807 -0.01086 0.05271 15 1PY -0.00819 -0.05603 0.01026 0.02738 -0.06894 16 1PZ 0.00953 0.05333 0.00312 0.05527 -0.03083 17 5 C 1S 0.05197 0.35853 -0.01638 -0.16220 0.36150 18 1PX -0.01963 -0.06178 0.00807 -0.01091 0.05260 19 1PY 0.00818 0.05599 0.01025 -0.02753 0.06878 20 1PZ 0.00953 0.05335 -0.00312 0.05530 -0.03074 21 6 C 1S 0.07846 0.34276 -0.04740 0.07216 -0.02274 22 1PX -0.01941 0.03421 0.01568 -0.03922 0.12765 23 1PY 0.02806 0.10655 0.00219 0.03777 -0.01314 24 1PZ -0.00057 0.01497 0.00397 0.14891 -0.11338 25 7 H 1S 0.02534 0.09111 -0.01100 0.14484 -0.11106 26 8 H 1S 0.02534 0.09111 0.01099 0.14476 -0.11118 27 9 H 1S 0.02764 0.10993 0.02649 0.00891 -0.00945 28 10 H 1S 0.01688 0.13861 0.00628 -0.06369 0.16926 29 11 H 1S 0.01688 0.13860 -0.00629 -0.06360 0.16941 30 12 H 1S 0.02763 0.10992 -0.02649 0.00910 -0.00917 31 13 H 1S 0.02106 0.13601 -0.00917 -0.09980 0.16265 32 14 H 1S 0.02106 0.13601 0.00916 -0.09990 0.16249 33 15 C 1S 0.32743 -0.12255 0.00002 0.32578 0.30501 34 1PX 0.15187 -0.02442 -0.00003 -0.02602 -0.03262 35 1PY 0.00004 -0.00001 0.24857 0.00001 0.00003 36 1PZ -0.11809 0.03799 0.00005 0.03216 0.00050 37 16 C 1S 0.29773 0.08227 -0.15946 -0.34005 -0.26037 38 1PX -0.13709 0.09795 0.12177 -0.00281 0.00103 39 1PY 0.07171 0.01744 0.11270 -0.07177 -0.05847 40 1PZ 0.09576 -0.00357 -0.07635 0.05880 0.00779 41 17 C 1S 0.29773 0.08229 0.15946 -0.34012 -0.26048 42 1PX -0.13706 0.09795 -0.12179 -0.00287 0.00096 43 1PY -0.07178 -0.01740 0.11264 0.07169 0.05839 44 1PZ 0.09572 -0.00357 0.07641 0.05883 0.00781 45 18 H 1S 0.10655 -0.03310 0.00001 0.16310 0.12539 46 19 H 1S 0.07465 0.05562 -0.06661 -0.15758 -0.09789 47 20 H 1S 0.07465 0.05563 0.06660 -0.15765 -0.09797 48 21 H 1S 0.09841 -0.04773 0.00001 0.15050 0.14912 49 22 O 1S 0.46978 -0.14654 0.62343 0.04736 0.07258 50 1PX 0.06626 0.03277 0.06257 -0.16027 -0.15768 51 1PY -0.21020 0.05236 -0.08800 -0.04667 -0.05148 52 1PZ -0.02419 -0.00929 -0.02666 0.13809 0.10540 53 23 O 1S 0.46980 -0.14658 -0.62342 0.04730 0.07248 54 1PX 0.06622 0.03277 -0.06256 -0.16024 -0.15763 55 1PY 0.21023 -0.05235 -0.08800 0.04655 0.05137 56 1PZ -0.02410 -0.00931 0.02664 0.13809 0.10540 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76551 1 1 C 1S -0.22649 -0.04018 -0.13049 0.27366 -0.19910 2 1PX -0.03163 -0.01984 -0.01667 -0.02369 0.07305 3 1PY 0.16122 -0.00342 0.08826 -0.18279 -0.22218 4 1PZ 0.09489 -0.00559 0.01036 -0.01485 -0.21608 5 2 C 1S 0.22643 -0.04024 0.13059 -0.27365 -0.19908 6 1PX 0.03159 -0.01986 0.01662 0.02375 0.07297 7 1PY 0.16128 0.00337 0.08816 -0.18281 0.22231 8 1PZ -0.09481 -0.00557 -0.01025 0.01479 -0.21598 9 3 C 1S 0.45040 -0.01737 0.08670 -0.05585 0.36696 10 1PX 0.02350 -0.03109 0.02985 0.18350 -0.01679 11 1PY 0.01793 -0.00425 -0.00688 0.00343 0.13521 12 1PZ 0.01942 -0.02973 0.10399 -0.23221 -0.02719 13 4 C 1S 0.24953 -0.05804 0.00998 0.35335 -0.14469 14 1PX -0.06397 -0.03202 0.00622 0.02913 -0.16665 15 1PY 0.14710 0.00949 0.00645 0.19064 0.15110 16 1PZ 0.05249 -0.01773 0.03331 -0.03594 0.11410 17 5 C 1S -0.24925 -0.05800 -0.00990 -0.35332 -0.14473 18 1PX 0.06396 -0.03202 -0.00615 -0.02918 -0.16660 19 1PY 0.14720 -0.00953 0.00655 0.19064 -0.15119 20 1PZ -0.05244 -0.01771 -0.03334 0.03599 0.11403 21 6 C 1S -0.45038 -0.01729 -0.08688 0.05580 0.36693 22 1PX -0.02338 -0.03108 -0.02981 -0.18351 -0.01679 23 1PY 0.01793 0.00423 -0.00675 0.00329 -0.13521 24 1PZ -0.01944 -0.02970 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0.00000 0.87190 49 22 O 1S 0.00000 0.00000 0.00000 1.85724 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45280 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40146 52 1PZ 0.00000 1.71438 53 23 O 1S 0.00000 0.00000 1.85724 54 1PX 0.00000 0.00000 0.00000 1.45279 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40154 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71430 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05079 3 1PY 1.00041 4 1PZ 1.01971 5 2 C 1S 1.10352 6 1PX 1.05085 7 1PY 1.00038 8 1PZ 1.01975 9 3 C 1S 1.12079 10 1PX 0.95946 11 1PY 1.04873 12 1PZ 0.96766 13 4 C 1S 1.08632 14 1PX 1.07750 15 1PY 1.00095 16 1PZ 1.09980 17 5 C 1S 1.08631 18 1PX 1.07751 19 1PY 1.00092 20 1PZ 1.09981 21 6 C 1S 1.12079 22 1PX 0.95950 23 1PY 1.04872 24 1PZ 0.96769 25 7 H 1S 0.85669 26 8 H 1S 0.85669 27 9 H 1S 0.86794 28 10 H 1S 0.85782 29 11 H 1S 0.85782 30 12 H 1S 0.86794 31 13 H 1S 0.87074 32 14 H 1S 0.87074 33 15 C 1S 1.12671 34 1PX 0.96818 35 1PY 0.68782 36 1PZ 1.00383 37 16 C 1S 1.12965 38 1PX 0.88920 39 1PY 0.97593 40 1PZ 0.99908 41 17 C 1S 1.12964 42 1PX 0.88915 43 1PY 0.97602 44 1PZ 0.99904 45 18 H 1S 0.87367 46 19 H 1S 0.82533 47 20 H 1S 0.82533 48 21 H 1S 0.87190 49 22 O 1S 1.85724 50 1PX 1.45280 51 1PY 1.40146 52 1PZ 1.71438 53 23 O 1S 1.85724 54 1PX 1.45279 55 1PY 1.40154 56 1PZ 1.71430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174503 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096640 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096687 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.856690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856686 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867941 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857821 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867938 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.870736 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786550 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993866 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993862 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825328 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825326 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871904 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425885 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425868 Mulliken charges: 1 1 C -0.174431 2 C -0.174503 3 C -0.096640 4 C -0.264561 5 C -0.264547 6 C -0.096687 7 H 0.143310 8 H 0.143314 9 H 0.132059 10 H 0.142179 11 H 0.142179 12 H 0.132062 13 H 0.129264 14 H 0.129262 15 C 0.213450 16 C 0.006134 17 C 0.006138 18 H 0.126329 19 H 0.174672 20 H 0.174674 21 H 0.128096 22 O -0.425885 23 O -0.425868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031122 2 C -0.031188 3 C 0.035420 4 C 0.006879 5 C 0.006896 6 C 0.035375 15 C 0.467875 16 C 0.180806 17 C 0.180812 22 O -0.425885 23 O -0.425868 APT charges: 1 1 C -0.220480 2 C -0.220633 3 C -0.033756 4 C -0.275290 5 C -0.275293 6 C -0.033843 7 H 0.156497 8 H 0.156513 9 H 0.124001 10 H 0.137794 11 H 0.137798 12 H 0.123984 13 H 0.120277 14 H 0.120268 15 C 0.387593 16 C 0.147663 17 C 0.147478 18 H 0.060220 19 H 0.159926 20 H 0.159989 21 H 0.104248 22 O -0.592411 23 O -0.592489 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063983 2 C -0.064120 3 C 0.090245 4 C -0.017228 5 C -0.017217 6 C 0.090141 15 C 0.552060 16 C 0.307589 17 C 0.307467 22 O -0.592411 23 O -0.592489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0003 Z= -0.8205 Tot= 1.4154 N-N= 3.821426631369D+02 E-N=-6.880778678226D+02 KE=-3.752893953730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023687 2 O -1.086772 -1.118407 3 O -1.057415 -0.868342 4 O -0.964275 -0.969613 5 O -0.953676 -0.967478 6 O -0.944927 -0.984038 7 O -0.867810 -0.803185 8 O -0.801063 -0.735997 9 O -0.787717 -0.817658 10 O -0.765505 -0.794924 11 O -0.658267 -0.633351 12 O -0.634236 -0.606761 13 O -0.621557 -0.602766 14 O -0.602481 -0.640954 15 O -0.583669 -0.555580 16 O -0.567806 -0.543476 17 O -0.552641 -0.507346 18 O -0.528807 -0.499503 19 O -0.502935 -0.527586 20 O -0.499278 -0.493995 21 O -0.493850 -0.487798 22 O -0.486208 -0.342745 23 O -0.463797 -0.415810 24 O -0.461724 -0.470808 25 O -0.443940 -0.403950 26 O -0.429387 -0.448084 27 O -0.423918 -0.445393 28 O -0.388791 -0.382052 29 O -0.308445 -0.370855 30 O -0.298956 -0.302328 31 V 0.016327 -0.300420 32 V 0.017883 -0.285182 33 V 0.061142 -0.190746 34 V 0.083465 -0.151133 35 V 0.089343 -0.257394 36 V 0.113458 -0.133735 37 V 0.143963 -0.214547 38 V 0.148814 -0.227470 39 V 0.162428 -0.159854 40 V 0.168108 -0.154107 41 V 0.173744 -0.219008 42 V 0.184887 -0.270749 43 V 0.185583 -0.196647 44 V 0.188629 -0.267246 45 V 0.192294 -0.245691 46 V 0.199760 -0.226004 47 V 0.207498 -0.259820 48 V 0.208361 -0.240234 49 V 0.212162 -0.257049 50 V 0.217984 -0.270276 51 V 0.219138 -0.261653 52 V 0.227081 -0.263243 53 V 0.230031 -0.261825 54 V 0.236029 -0.243489 55 V 0.239533 -0.246724 56 V 0.241073 -0.215540 Total kinetic energy from orbitals=-3.752893953730D+01 Exact polarizability: 83.329 -0.005 86.560 2.897 0.003 76.884 Approx polarizability: 57.129 -0.007 83.074 0.860 0.004 68.593 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 --- -935.9780 -2.5772 -1.6522 -0.0140 0.0515 0.5820 Low frequencies --- 3.0901 77.0762 127.2202 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3981995 6.6522620 9.7259944 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 -- -935.9780 77.0762 127.2202 Red. masses -- 6.6530 3.9369 4.6123 Frc consts -- 3.4340 0.0138 0.0440 IR Inten -- 0.6417 0.0853 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 2 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 4 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 5 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 6 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 7 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 8 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 9 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 10 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 0.17 -0.16 0.20 11 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 12 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 13 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 14 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 15 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 16 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 17 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 18 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 19 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 20 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 21 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 23 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 4 5 6 A A A Frequencies -- 158.6418 182.4435 203.9818 Red. masses -- 2.9487 2.2863 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2262 0.0946 7.7998 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 -0.05 -0.07 -0.04 0.13 0.00 0.12 2 6 0.14 0.00 0.06 0.05 -0.07 0.04 0.13 0.00 0.12 3 6 0.05 0.00 0.03 0.05 -0.01 0.08 -0.01 0.00 0.07 4 6 -0.01 0.00 -0.05 -0.09 0.01 -0.10 -0.08 0.00 -0.02 5 6 -0.01 0.00 -0.05 0.09 0.01 0.10 -0.08 0.00 -0.02 6 6 0.05 0.00 0.03 -0.05 -0.01 -0.08 -0.01 0.00 0.07 7 1 0.20 0.00 0.10 -0.12 -0.09 -0.09 0.25 0.00 0.19 8 1 0.20 0.00 0.10 0.12 -0.09 0.09 0.25 0.00 0.19 9 1 0.05 0.00 0.05 0.07 0.00 0.15 -0.04 -0.01 0.09 10 1 0.02 0.00 -0.13 -0.03 0.17 -0.40 -0.05 0.00 -0.10 11 1 0.02 0.00 -0.13 0.03 0.17 0.40 -0.05 0.00 -0.10 12 1 0.05 0.00 0.05 -0.07 0.00 -0.15 -0.04 0.01 0.09 13 1 -0.09 0.00 -0.05 0.39 -0.13 0.14 -0.17 0.00 -0.02 14 1 -0.09 0.00 -0.05 -0.39 -0.13 -0.14 -0.17 0.00 -0.02 15 6 -0.22 0.00 -0.21 0.00 0.03 0.00 0.11 0.00 0.08 16 6 0.01 0.00 0.09 0.04 0.02 0.03 0.02 0.00 0.00 17 6 0.01 0.00 0.09 -0.04 0.02 -0.03 0.02 0.00 0.00 18 1 -0.56 0.00 -0.16 0.00 0.13 0.00 0.52 0.00 0.02 19 1 0.04 0.00 0.10 -0.02 0.04 -0.01 0.08 0.00 0.02 20 1 0.04 0.00 0.10 0.02 0.04 0.01 0.08 0.00 0.02 21 1 -0.12 0.00 -0.54 0.00 -0.06 0.00 -0.01 0.00 0.47 22 8 -0.05 0.01 0.00 -0.07 0.02 -0.10 -0.10 -0.01 -0.19 23 8 -0.05 -0.01 0.00 0.07 0.02 0.10 -0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7427 256.3802 359.3623 Red. masses -- 4.4988 4.4622 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4279 2.7750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 3 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 4 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 5 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 6 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 7 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 8 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 9 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 10 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 11 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 12 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 13 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 14 1 -0.28 0.00 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 17 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 18 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 19 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 20 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 21 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 22 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 0.03 0.01 0.04 23 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 10 11 12 A A A Frequencies -- 456.2487 527.1998 535.0221 Red. masses -- 2.5005 5.0162 4.4469 Frc consts -- 0.3067 0.8214 0.7500 IR Inten -- 0.5446 1.1992 1.6816 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 -0.13 -0.11 0.06 2 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 0.13 -0.11 -0.06 3 6 0.07 0.02 0.05 0.11 -0.03 -0.11 0.00 -0.05 -0.08 4 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 0.06 0.09 -0.04 5 6 0.00 -0.03 0.01 -0.16 0.18 0.12 -0.06 0.09 0.04 6 6 -0.07 0.02 -0.05 -0.11 -0.03 0.11 0.00 -0.05 0.08 7 1 0.56 -0.08 0.25 0.12 -0.04 0.30 -0.28 -0.02 0.01 8 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 0.28 -0.02 -0.01 9 1 0.07 0.01 0.02 0.06 -0.01 0.08 -0.17 -0.07 -0.05 10 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 0.02 0.06 0.09 11 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 -0.02 0.06 -0.09 12 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 0.17 -0.07 0.05 13 1 0.12 -0.05 0.01 -0.19 0.13 0.14 -0.20 0.11 0.03 14 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 0.20 0.11 -0.03 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.09 0.01 0.08 -0.12 0.01 -0.13 0.21 0.01 0.23 17 6 -0.09 0.01 -0.08 0.12 0.01 0.13 -0.21 0.01 -0.23 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.02 0.03 0.01 -0.14 0.05 -0.16 0.28 -0.05 0.29 20 1 -0.02 0.03 -0.01 0.14 0.05 0.16 -0.28 -0.05 -0.29 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 22 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 0.01 0.05 0.08 23 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.01 0.05 -0.08 13 14 15 A A A Frequencies -- 569.9042 695.6778 769.0956 Red. masses -- 5.8601 6.8215 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3540 0.4104 16.3415 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 4 6 -0.15 0.04 0.12 0.01 0.00 -0.01 0.05 0.00 0.08 5 6 -0.15 -0.04 0.12 0.01 0.00 -0.01 0.05 0.00 0.08 6 6 -0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 7 1 0.10 0.19 -0.05 -0.03 -0.01 -0.02 0.08 0.02 0.04 8 1 0.10 -0.19 -0.05 -0.03 0.01 -0.02 0.08 -0.02 0.04 9 1 -0.03 0.33 0.03 -0.04 -0.03 -0.05 0.05 0.04 0.02 10 1 -0.13 -0.12 0.23 0.00 0.00 0.02 0.10 0.25 -0.35 11 1 -0.13 0.12 0.23 0.00 0.00 0.02 0.10 -0.25 -0.35 12 1 -0.03 -0.33 0.03 -0.04 0.03 -0.05 0.05 -0.04 0.02 13 1 0.07 0.04 0.08 0.02 -0.01 0.00 -0.36 0.26 -0.02 14 1 0.07 -0.04 0.08 0.03 0.01 0.00 -0.36 -0.26 -0.02 15 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 0.00 0.00 16 6 0.06 0.00 0.09 -0.14 -0.03 0.13 -0.01 -0.02 -0.02 17 6 0.06 0.00 0.09 -0.14 0.03 0.13 -0.01 0.02 -0.02 18 1 0.02 0.00 -0.01 0.43 0.00 -0.22 0.00 0.00 0.00 19 1 0.12 0.02 0.10 0.16 0.32 -0.08 -0.20 0.07 -0.20 20 1 0.12 -0.02 0.10 0.16 -0.32 -0.08 -0.20 -0.07 -0.20 21 1 0.01 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 0.01 0.00 23 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1734 788.7033 824.0871 Red. masses -- 5.5404 1.1473 2.2544 Frc consts -- 1.9767 0.4205 0.9020 IR Inten -- 1.1526 50.1127 16.0372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 0.02 0.06 -0.12 2 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 -0.02 0.06 0.12 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 0.03 -0.11 0.03 4 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 0.09 0.04 -0.01 5 6 0.05 -0.03 0.00 0.00 0.01 -0.02 -0.09 0.04 0.01 6 6 0.04 0.07 0.02 0.02 -0.02 0.01 -0.03 -0.11 -0.03 7 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 0.19 0.02 -0.03 8 1 0.10 -0.04 0.01 0.40 0.06 0.20 -0.19 0.02 0.03 9 1 0.27 0.13 0.23 0.40 0.09 0.25 -0.22 -0.16 -0.19 10 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 0.15 0.05 -0.22 11 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 -0.15 0.05 0.22 12 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 0.22 -0.16 0.19 13 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 0.10 0.05 0.00 14 1 0.05 -0.04 0.00 0.11 0.07 0.01 -0.11 0.05 0.00 15 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 -0.08 0.07 0.04 17 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 0.08 0.07 -0.04 18 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 0.26 -0.10 0.36 20 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 -0.26 -0.10 -0.36 21 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 22 8 0.16 -0.14 -0.09 0.00 0.01 0.01 0.01 -0.03 -0.01 23 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 -0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 860.8357 862.1642 931.7567 Red. masses -- 1.3656 1.1626 1.6622 Frc consts -- 0.5962 0.5092 0.8502 IR Inten -- 18.4852 13.9938 1.7907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.05 0.01 0.04 -0.11 -0.04 0.03 2 6 0.01 -0.04 -0.04 0.05 -0.01 0.03 0.11 -0.04 -0.03 3 6 0.01 0.07 0.01 0.03 0.03 0.02 0.01 0.08 0.01 4 6 -0.02 -0.02 0.02 -0.02 0.01 -0.02 -0.02 -0.03 0.06 5 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 6 6 -0.01 0.07 -0.01 0.03 -0.02 0.02 -0.01 0.08 -0.01 7 1 0.00 -0.06 0.02 -0.35 0.05 -0.15 0.26 -0.07 0.21 8 1 0.03 -0.05 -0.01 -0.35 -0.05 -0.15 -0.26 -0.07 -0.21 9 1 0.18 0.11 0.14 0.10 0.04 0.11 -0.48 -0.03 -0.27 10 1 -0.01 -0.05 0.03 0.01 -0.14 0.08 0.04 -0.06 -0.08 11 1 0.01 -0.06 -0.03 0.01 0.14 0.08 -0.04 -0.06 0.08 12 1 -0.19 0.11 -0.14 0.09 -0.04 0.10 0.49 -0.03 0.27 13 1 0.01 -0.01 -0.02 0.08 -0.12 0.03 0.16 -0.07 -0.05 14 1 -0.02 -0.02 0.01 0.08 0.11 0.03 -0.16 -0.07 0.05 15 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.06 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 0.02 -0.01 17 6 0.06 -0.01 0.02 0.00 0.02 -0.01 0.01 0.02 0.01 18 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.41 -0.26 0.44 -0.34 0.15 -0.35 -0.04 0.01 -0.02 20 1 -0.39 -0.25 -0.42 -0.36 -0.17 -0.37 0.04 0.01 0.02 21 1 0.00 -0.06 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.03 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 23 8 0.03 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5603 958.4763 970.0120 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0785 0.0000 56.4876 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 0.01 2 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 -0.01 3 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 0.01 5 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 -0.01 6 6 -0.03 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 7 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 -0.01 0.00 0.00 8 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 0.01 0.00 0.00 9 1 0.46 0.05 0.22 0.22 0.02 0.16 -0.03 -0.01 -0.03 10 1 -0.08 0.08 0.03 -0.14 0.04 0.20 0.02 -0.01 -0.02 11 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 -0.02 -0.01 0.02 12 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 0.03 -0.01 0.03 13 1 -0.05 0.16 0.00 -0.18 0.05 0.03 0.04 0.01 -0.02 14 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 -0.04 0.01 0.02 15 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.22 0.00 16 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 0.01 -0.02 17 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.01 0.02 18 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 19 1 0.12 -0.17 0.20 0.02 0.01 -0.01 0.39 0.30 -0.14 20 1 0.12 0.17 0.20 -0.02 0.01 0.01 -0.39 0.30 0.14 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 22 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 23 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.4015 997.4079 1006.3348 Red. masses -- 1.4932 2.3955 1.6744 Frc consts -- 0.8665 1.4041 0.9990 IR Inten -- 0.7627 4.0106 0.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 2 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 3 6 0.01 -0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 4 6 -0.01 -0.02 0.01 0.11 0.15 -0.08 0.01 0.01 0.14 5 6 -0.01 0.02 0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 6 6 0.01 0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 7 1 0.02 -0.01 -0.01 -0.17 0.13 0.03 0.01 0.18 0.17 8 1 0.02 0.01 -0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 9 1 0.01 -0.01 -0.05 -0.03 0.13 0.44 0.33 0.02 0.13 10 1 -0.01 -0.02 0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 11 1 -0.01 0.02 0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 12 1 0.01 0.01 -0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 13 1 -0.01 0.02 0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 14 1 -0.01 -0.02 0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 15 6 0.12 0.00 0.14 0.05 0.00 0.01 0.00 -0.01 0.00 16 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 17 6 -0.02 0.00 0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 18 1 -0.63 0.00 0.19 -0.12 0.00 0.03 0.00 0.05 0.00 19 1 0.02 0.07 -0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 20 1 0.02 -0.07 -0.04 0.08 0.20 0.18 0.01 0.01 0.03 21 1 0.31 0.00 -0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 22 8 -0.02 0.00 -0.05 -0.03 0.02 0.01 0.01 0.01 0.00 23 8 -0.02 0.00 -0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7774 1043.7049 1049.3976 Red. masses -- 1.1222 1.7906 2.1143 Frc consts -- 0.7107 1.1492 1.3718 IR Inten -- 4.8438 35.4724 12.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.06 3 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 0.03 4 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.13 0.01 0.01 5 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.13 0.01 -0.01 6 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 -0.03 7 1 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.19 0.29 0.13 8 1 0.01 0.00 0.00 0.04 0.02 0.01 0.19 0.29 -0.13 9 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 -0.14 -0.12 -0.19 10 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 -0.22 0.11 0.25 11 1 0.01 0.00 -0.02 0.04 0.11 -0.01 0.22 0.11 -0.25 12 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 0.14 -0.12 0.19 13 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 0.01 0.27 -0.10 14 1 0.01 0.01 0.00 -0.02 0.04 0.03 -0.01 0.27 0.10 15 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 -0.05 0.00 16 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 17 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 0.02 0.04 18 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 -0.10 0.00 19 1 0.17 0.09 -0.04 -0.41 -0.42 0.21 0.11 -0.04 0.08 20 1 -0.17 0.09 0.04 -0.41 0.42 0.22 -0.11 -0.04 -0.08 21 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 0.14 0.00 22 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 0.02 0.01 -0.03 23 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 -0.02 0.01 0.03 31 32 33 A A A Frequencies -- 1064.7010 1091.6380 1111.7215 Red. masses -- 3.9900 2.7109 1.7735 Frc consts -- 2.6649 1.9033 1.2914 IR Inten -- 0.2484 21.4358 15.6124 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.03 -0.02 -0.02 -0.07 0.08 2 6 -0.01 0.00 -0.03 0.00 -0.03 -0.02 -0.02 0.07 0.08 3 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 -0.01 0.08 0.01 4 6 -0.05 0.00 0.02 -0.02 0.00 0.04 0.02 -0.06 -0.06 5 6 0.05 0.00 -0.02 -0.02 0.00 0.04 0.02 0.06 -0.06 6 6 -0.04 -0.02 -0.01 0.03 0.01 -0.01 -0.01 -0.08 0.01 7 1 -0.08 0.14 0.08 0.04 -0.01 -0.03 -0.07 -0.02 0.08 8 1 0.08 0.14 -0.08 0.04 0.01 -0.03 -0.07 0.02 0.08 9 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.02 0.15 0.06 -0.37 10 1 -0.08 0.07 0.07 0.18 -0.34 -0.13 -0.12 0.20 0.07 11 1 0.08 0.07 -0.07 0.18 0.34 -0.13 -0.12 -0.20 0.07 12 1 0.06 -0.03 0.02 -0.13 0.03 0.02 0.15 -0.06 -0.37 13 1 0.03 0.08 -0.04 -0.15 -0.21 0.12 0.26 0.34 -0.17 14 1 -0.03 0.08 0.04 -0.15 0.21 0.12 0.26 -0.34 -0.17 15 6 0.00 0.21 0.00 -0.10 0.00 0.10 -0.02 0.00 0.02 16 6 -0.18 -0.02 0.18 0.13 -0.03 -0.11 0.06 -0.01 -0.04 17 6 0.18 -0.02 -0.18 0.13 0.03 -0.11 0.06 0.01 -0.04 18 1 0.00 0.03 0.00 -0.22 0.00 0.10 -0.07 0.00 0.03 19 1 -0.38 0.09 -0.09 -0.04 -0.34 0.11 -0.09 -0.13 0.01 20 1 0.38 0.09 0.09 -0.04 0.34 0.11 -0.09 0.13 0.01 21 1 0.00 -0.56 0.00 -0.09 0.00 0.10 -0.02 0.00 0.03 22 8 -0.13 -0.05 0.11 -0.06 0.14 0.02 -0.03 0.05 0.01 23 8 0.13 -0.05 -0.11 -0.06 -0.14 0.02 -0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1140.6979 1141.6788 1167.4020 Red. masses -- 1.3702 1.1135 2.5706 Frc consts -- 1.0504 0.8551 2.0641 IR Inten -- 4.6074 1.6782 184.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 2 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 3 6 0.07 -0.05 0.02 0.02 0.00 0.01 0.01 -0.01 0.01 4 6 -0.05 0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 5 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 6 6 0.07 0.05 0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 7 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 8 1 0.08 0.11 -0.09 0.00 -0.01 0.01 0.01 -0.06 0.03 9 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 10 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 11 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 12 1 -0.25 0.06 0.26 -0.05 -0.01 0.08 -0.06 0.01 0.07 13 1 0.13 0.26 -0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 14 1 0.13 -0.26 -0.11 0.09 -0.41 -0.11 0.05 -0.06 -0.02 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.10 16 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 18 1 -0.03 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 19 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 20 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 21 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.03 0.00 0.07 22 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 23 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 37 38 39 A A A Frequencies -- 1173.5375 1190.3351 1192.2774 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0084 0.0072 3.4733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 4 6 0.01 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 -0.01 0.00 7 1 -0.07 0.61 0.30 -0.05 0.31 0.16 -0.01 0.06 0.03 8 1 -0.07 -0.61 0.30 0.05 0.31 -0.16 0.01 0.06 -0.03 9 1 -0.04 -0.04 0.02 -0.30 0.00 0.49 -0.03 -0.01 0.05 10 1 -0.05 0.05 0.05 0.03 -0.06 0.01 0.01 -0.01 -0.01 11 1 -0.05 -0.05 0.05 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 12 1 -0.04 0.04 0.02 0.30 0.00 -0.49 0.03 -0.01 -0.05 13 1 0.00 0.01 0.00 -0.03 -0.18 0.06 -0.01 0.00 0.00 14 1 0.00 -0.01 0.00 0.03 -0.18 -0.06 0.01 0.00 0.00 15 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 16 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 -0.04 17 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 0.04 18 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 19 1 -0.07 -0.03 0.00 0.06 0.03 -0.01 -0.37 -0.39 0.20 20 1 -0.07 0.03 0.00 -0.06 0.03 0.01 0.37 -0.39 -0.20 21 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.35 0.00 22 8 0.01 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 0.03 23 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4229 1269.9899 1276.9454 Red. masses -- 1.1077 1.1119 1.5413 Frc consts -- 0.9421 1.0566 1.4807 IR Inten -- 1.8894 15.8611 4.4375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 4 6 0.00 -0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 5 6 0.00 0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 7 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.15 0.10 8 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 9 1 -0.19 0.01 0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 10 1 0.19 -0.34 -0.17 -0.07 -0.21 0.44 0.02 -0.30 0.28 11 1 0.19 0.34 -0.17 0.07 -0.21 -0.44 0.02 0.30 0.27 12 1 -0.19 -0.01 0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 13 1 0.23 0.37 -0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 14 1 0.23 -0.37 -0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 19 1 0.04 0.00 0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 20 1 0.04 0.00 0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.09 22 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3392 1287.3922 1301.8295 Red. masses -- 1.4487 1.1223 1.5250 Frc consts -- 1.4102 1.0959 1.5227 IR Inten -- 39.2102 2.5298 9.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 3 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 4 6 -0.08 0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 -0.08 -0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 7 1 -0.02 0.13 0.08 -0.01 0.02 0.01 0.03 -0.19 -0.11 8 1 -0.02 -0.13 0.08 -0.01 -0.02 0.01 -0.03 -0.19 0.11 9 1 0.15 -0.02 -0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 10 1 0.09 0.15 -0.40 0.00 -0.02 0.03 -0.04 0.06 0.04 11 1 0.09 -0.15 -0.40 0.00 0.02 0.03 0.04 0.06 -0.04 12 1 0.15 0.02 -0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 13 1 0.45 -0.09 0.01 -0.02 0.02 -0.01 0.06 0.06 -0.03 14 1 0.45 0.09 0.01 -0.02 -0.02 -0.01 -0.06 0.06 0.03 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 -0.13 0.00 16 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.04 17 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.04 18 1 -0.01 0.00 0.00 0.71 0.00 -0.07 0.00 0.58 0.00 19 1 0.01 0.00 0.01 0.04 0.02 -0.02 0.11 0.13 -0.08 20 1 0.01 0.00 0.01 0.04 -0.02 -0.02 -0.11 0.13 0.08 21 1 0.00 0.00 0.01 0.17 0.00 -0.67 0.00 0.60 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.05 0.03 0.03 23 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4190 1345.4698 1394.4923 Red. masses -- 1.3634 1.8489 4.6168 Frc consts -- 1.3689 1.9720 5.2896 IR Inten -- 2.3039 17.2341 35.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 2 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 3 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 4 6 0.00 0.03 -0.01 -0.11 0.11 0.09 0.02 0.02 0.00 5 6 0.00 0.03 0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 6 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 7 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 8 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 9 1 0.20 0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 0.22 10 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 11 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 12 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 0.21 13 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 14 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 16 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.09 0.30 0.03 17 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 0.03 18 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 19 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 20 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 22 8 -0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 23 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.6080 1557.3799 1607.2602 Red. masses -- 3.4399 8.7818 7.9798 Frc consts -- 4.2120 12.5494 12.1455 IR Inten -- 1.2812 17.1183 5.9542 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 2 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 3 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 4 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 5 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 6 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 7 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 8 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 9 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 10 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 11 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.05 0.06 12 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 13 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 14 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 17 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 20 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.04 21 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2023 2661.2397 2675.5176 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5038 25.0317 69.6841 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 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 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 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.48 0.18 0.16 0.00 0.00 0.00 0.48 0.19 0.17 11 1 -0.48 0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 0.16 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 0.17 0.42 14 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 -0.17 0.42 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.08 0.00 0.77 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4884 2737.0282 2738.5917 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6713 4.7064 IR Inten -- 28.9531 1.0460 25.5939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.01 6 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 -0.01 7 1 0.00 0.00 0.01 0.03 0.04 -0.06 -0.06 -0.07 0.11 8 1 0.00 0.00 0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 9 1 0.00 0.00 0.00 0.05 -0.32 0.04 -0.08 0.52 -0.05 10 1 0.00 0.00 0.00 0.35 0.13 0.15 0.19 0.07 0.08 11 1 0.00 0.00 0.00 -0.35 0.13 -0.15 -0.21 0.07 -0.09 12 1 0.00 0.00 0.00 -0.05 -0.32 -0.04 0.07 0.51 0.05 13 1 0.00 0.00 -0.01 0.03 0.16 0.43 0.02 0.10 0.27 14 1 0.00 0.00 -0.01 -0.03 0.16 -0.43 -0.02 0.09 -0.25 15 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 18 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.02 -0.04 0.08 0.08 0.09 -0.18 -0.18 20 1 0.01 0.01 -0.02 0.04 0.08 -0.08 -0.09 -0.18 0.18 21 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7373 2742.8077 2748.2215 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7458 4.7802 IR Inten -- 39.3058 9.6781 204.9722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 4 6 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.06 0.08 -0.11 -0.02 -0.02 0.03 8 1 0.00 0.00 0.00 0.06 -0.08 -0.11 0.02 -0.02 -0.03 9 1 -0.02 0.16 -0.02 -0.09 0.63 -0.07 -0.04 0.29 -0.03 10 1 -0.39 -0.14 -0.17 0.08 0.03 0.04 0.02 0.01 0.01 11 1 -0.39 0.14 -0.16 0.08 -0.03 0.04 -0.02 0.01 -0.01 12 1 -0.03 -0.18 -0.02 -0.09 -0.63 -0.07 0.04 0.28 0.03 13 1 0.04 0.17 0.48 -0.01 -0.04 -0.12 0.00 0.01 0.04 14 1 0.04 -0.18 0.49 -0.01 0.04 -0.12 0.00 0.01 -0.04 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 -0.01 0.02 -0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.07 0.13 0.13 -0.21 0.42 0.43 20 1 0.01 0.01 -0.01 -0.06 -0.13 0.13 0.21 0.42 -0.44 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8351 2758.5171 2769.1144 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0840 65.8525 57.1590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 8 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 9 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 12 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 13 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 14 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.21 0.44 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 20 1 -0.21 -0.43 0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 21 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.915251668.816741815.09182 X 0.99938 0.00001 -0.03515 Y -0.00001 1.00000 -0.00004 Z 0.03515 0.00004 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95336 1.08145 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.6 (Joules/Mol) 112.09934 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.90 183.04 228.25 262.50 293.48 (Kelvin) 323.35 368.87 517.04 656.44 758.52 769.78 819.96 1000.92 1106.56 1119.62 1134.77 1185.68 1238.55 1240.46 1340.59 1360.45 1379.03 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.85 1531.87 1570.62 1599.52 1641.21 1642.62 1679.63 1688.46 1712.62 1715.42 1728.58 1827.23 1837.24 1849.31 1852.27 1873.04 1878.20 1935.83 2006.36 2074.15 2240.72 2312.49 3817.36 3828.93 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.07 3963.59 3968.89 3984.13 Zero-point correction= 0.178642 (Hartree/Particle) Thermal correction to Energy= 0.188160 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525596D-66 -66.279348 -152.613838 Total V=0 0.776139D+16 15.889940 36.587938 Vib (Bot) 0.119058D-79 -79.924243 -184.032371 Vib (Bot) 1 0.267314D+01 0.427021 0.983252 Vib (Bot) 2 0.160357D+01 0.205087 0.472230 Vib (Bot) 3 0.127488D+01 0.105470 0.242854 Vib (Bot) 4 0.109996D+01 0.041377 0.095273 Vib (Bot) 5 0.976014D+00 -0.010544 -0.024278 Vib (Bot) 6 0.878368D+00 -0.056323 -0.129689 Vib (Bot) 7 0.758934D+00 -0.119796 -0.275841 Vib (Bot) 8 0.510261D+00 -0.292208 -0.672834 Vib (Bot) 9 0.373951D+00 -0.427185 -0.983630 Vib (Bot) 10 0.304146D+00 -0.516918 -1.190247 Vib (Bot) 11 0.297520D+00 -0.526484 -1.212274 Vib (Bot) 12 0.270080D+00 -0.568507 -1.309035 Vib (V=0) 0.175810D+03 2.245044 5.169406 Vib (V=0) 1 0.321950D+01 0.507788 1.169225 Vib (V=0) 2 0.217971D+01 0.338399 0.779192 Vib (V=0) 3 0.186943D+01 0.271708 0.625631 Vib (V=0) 4 0.170827D+01 0.232556 0.535480 Vib (V=0) 5 0.159663D+01 0.203205 0.467897 Vib (V=0) 6 0.151071D+01 0.179181 0.412578 Vib (V=0) 7 0.140883D+01 0.148860 0.342763 Vib (V=0) 8 0.121440D+01 0.084361 0.194249 Vib (V=0) 9 0.112437D+01 0.050910 0.117224 Vib (V=0) 10 0.108524D+01 0.035525 0.081800 Vib (V=0) 11 0.108182D+01 0.034156 0.078648 Vib (V=0) 12 0.106828D+01 0.028686 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598847D+06 5.777316 13.302762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000635 -0.000000197 0.000006936 2 6 -0.000001352 -0.000000755 0.000002585 3 6 -0.000005043 -0.000000949 -0.000002305 4 6 0.000000012 -0.000002383 0.000001296 5 6 -0.000002054 -0.000000747 -0.000001287 6 6 0.000005589 -0.000005481 -0.000003676 7 1 0.000000385 0.000000258 -0.000000110 8 1 0.000000619 -0.000000156 -0.000000195 9 1 -0.000003991 -0.000001074 0.000003724 10 1 0.000000077 -0.000000058 0.000000206 11 1 -0.000000198 -0.000000138 -0.000000617 12 1 -0.000001178 0.000000957 0.000001380 13 1 0.000000748 -0.000000315 0.000000103 14 1 -0.000000249 0.000000000 -0.000000210 15 6 -0.000000395 0.000002318 -0.000000484 16 6 0.000014249 0.000007441 -0.000006614 17 6 -0.000012963 -0.000003814 0.000004531 18 1 0.000000215 -0.000000049 -0.000000006 19 1 -0.000001981 0.000000932 -0.000001978 20 1 0.000008259 0.000002366 -0.000000506 21 1 0.000000181 0.000000140 0.000000229 22 8 -0.000001427 0.000001489 -0.000005292 23 8 0.000001129 0.000000214 0.000002289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014249 RMS 0.000003505 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008322 RMS 0.000001666 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09659 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05696 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27619 0.28278 0.31241 0.32360 Eigenvalues --- 0.32604 0.34189 0.34695 0.38083 0.42073 Eigenvalues --- 0.49368 0.51818 0.57762 Eigenvectors required to have negative eigenvalues: R8 R16 R21 R1 R4 1 -0.59102 -0.59093 0.15914 -0.15654 0.14130 R2 D75 D73 D82 D79 1 0.14127 0.13941 -0.13940 -0.11096 0.11093 Angle between quadratic step and forces= 55.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R2 2.62358 0.00001 0.00000 0.00002 0.00002 2.62360 R3 2.05228 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.62361 0.00000 0.00000 -0.00001 -0.00001 2.62360 R5 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R6 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85367 R7 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R8 4.04749 0.00001 0.00000 0.00036 0.00036 4.04785 R9 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R10 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R11 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R12 2.85365 0.00000 0.00000 0.00002 0.00002 2.85367 R13 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R14 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R15 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R16 4.04815 0.00000 0.00000 -0.00030 -0.00030 4.04785 R17 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R18 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R19 2.74589 0.00000 0.00000 0.00001 0.00001 2.74589 R20 2.74591 0.00000 0.00000 -0.00001 -0.00001 2.74589 R21 2.64438 0.00000 0.00000 0.00002 0.00002 2.64440 R22 2.02811 0.00000 0.00000 0.00002 0.00002 2.02812 R23 2.66725 0.00000 0.00000 0.00001 0.00001 2.66726 R24 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02812 R25 2.66728 0.00000 0.00000 -0.00002 -0.00002 2.66726 A1 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06025 A2 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A3 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A4 2.06024 0.00000 0.00000 0.00001 0.00001 2.06025 A5 2.09697 0.00000 0.00000 0.00000 0.00000 2.09696 A6 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A7 2.09446 0.00000 0.00000 0.00003 0.00003 2.09450 A8 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A9 1.70237 0.00000 0.00000 -0.00010 -0.00010 1.70227 A10 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A11 1.66237 0.00000 0.00000 -0.00007 -0.00007 1.66230 A12 1.71216 0.00000 0.00000 0.00012 0.00012 1.71228 A13 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A14 1.87873 0.00000 0.00000 0.00000 0.00000 1.87874 A15 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A16 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A17 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A18 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A19 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A20 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A21 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A22 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A23 1.93895 0.00000 0.00000 -0.00001 -0.00001 1.93894 A24 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A25 2.09450 0.00000 0.00000 -0.00001 -0.00001 2.09450 A26 2.09659 0.00000 0.00000 -0.00004 -0.00004 2.09655 A27 1.70215 0.00000 0.00000 0.00013 0.00013 1.70227 A28 2.01605 0.00000 0.00000 -0.00002 -0.00002 2.01603 A29 1.66225 0.00000 0.00000 0.00005 0.00005 1.66230 A30 1.71229 0.00000 0.00000 -0.00001 -0.00001 1.71228 A31 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A32 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A33 1.89741 0.00000 0.00000 0.00001 0.00001 1.89741 A34 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A35 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A36 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A37 1.88262 0.00000 0.00000 -0.00008 -0.00008 1.88255 A38 1.53303 0.00000 0.00000 0.00011 0.00011 1.53314 A39 1.77885 0.00000 0.00000 0.00002 0.00002 1.77887 A40 2.29957 0.00000 0.00000 -0.00003 -0.00003 2.29954 A41 1.90619 0.00000 0.00000 0.00000 0.00000 1.90620 A42 1.94732 0.00000 0.00000 0.00000 0.00000 1.94733 A43 1.88248 0.00000 0.00000 0.00006 0.00006 1.88255 A44 1.53316 0.00000 0.00000 -0.00002 -0.00002 1.53314 A45 1.77887 0.00000 0.00000 -0.00001 -0.00001 1.77887 A46 2.29953 0.00000 0.00000 0.00001 0.00001 2.29954 A47 1.90621 0.00000 0.00000 -0.00001 -0.00001 1.90620 A48 1.94735 0.00000 0.00000 -0.00002 -0.00002 1.94733 A49 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A50 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 2.95175 0.00000 0.00000 -0.00008 -0.00008 2.95167 D3 -2.95160 0.00000 0.00000 -0.00007 -0.00007 -2.95167 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 0.61831 0.00000 0.00000 0.00006 0.00006 0.61837 D6 -2.95050 0.00000 0.00000 -0.00013 -0.00013 -2.95063 D7 -1.13618 0.00000 0.00000 -0.00007 -0.00007 -1.13626 D8 -2.71465 0.00000 0.00000 0.00004 0.00004 -2.71462 D9 -0.00028 0.00000 0.00000 -0.00015 -0.00015 -0.00043 D10 1.81404 0.00000 0.00000 -0.00009 -0.00009 1.81394 D11 -0.61844 0.00000 0.00000 0.00007 0.00007 -0.61837 D12 2.95062 0.00000 0.00000 0.00000 0.00000 2.95063 D13 1.13633 0.00000 0.00000 -0.00007 -0.00007 1.13626 D14 2.71456 0.00000 0.00000 0.00006 0.00006 2.71462 D15 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D16 -1.81386 0.00000 0.00000 -0.00008 -0.00008 -1.81394 D17 0.58844 0.00000 0.00000 -0.00002 -0.00002 0.58842 D18 -1.51556 0.00000 0.00000 -0.00002 -0.00002 -1.51558 D19 2.76311 0.00000 0.00000 -0.00002 -0.00002 2.76308 D20 -2.96173 0.00000 0.00000 0.00004 0.00004 -2.96169 D21 1.21745 0.00000 0.00000 0.00004 0.00004 1.21749 D22 -0.78707 0.00000 0.00000 0.00003 0.00003 -0.78703 D23 -1.18898 0.00000 0.00000 0.00013 0.00013 -1.18885 D24 2.99020 0.00000 0.00000 0.00013 0.00013 2.99033 D25 0.98569 0.00000 0.00000 0.00013 0.00013 0.98582 D26 -0.99931 0.00000 0.00000 -0.00002 -0.00002 -0.99933 D27 2.95435 0.00000 0.00000 -0.00004 -0.00004 2.95431 D28 1.00655 0.00000 0.00000 -0.00001 -0.00001 1.00654 D29 1.11681 0.00000 0.00000 -0.00002 -0.00002 1.11678 D30 -1.21272 0.00000 0.00000 -0.00004 -0.00004 -1.21276 D31 3.12267 0.00000 0.00000 -0.00001 -0.00001 3.12265 D32 -3.12893 0.00000 0.00000 -0.00001 -0.00001 -3.12894 D33 0.82474 0.00000 0.00000 -0.00003 -0.00003 0.82470 D34 -1.12307 0.00000 0.00000 -0.00001 -0.00001 -1.12307 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.08829 0.00000 0.00000 -0.00001 -0.00001 -2.08831 D37 2.18113 0.00000 0.00000 -0.00002 -0.00002 2.18111 D38 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 -2.01376 0.00000 0.00000 -0.00002 -0.00002 -2.01377 D41 -2.18111 0.00000 0.00000 0.00000 0.00000 -2.18111 D42 2.01378 0.00000 0.00000 -0.00001 -0.00001 2.01377 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -0.58841 0.00000 0.00000 -0.00001 -0.00001 -0.58842 D45 2.96153 0.00000 0.00000 0.00017 0.00017 2.96169 D46 1.18868 0.00000 0.00000 0.00016 0.00016 1.18885 D47 1.51558 0.00000 0.00000 0.00000 0.00000 1.51558 D48 -1.21766 0.00000 0.00000 0.00018 0.00018 -1.21749 D49 -2.99051 0.00000 0.00000 0.00017 0.00017 -2.99033 D50 -2.76309 0.00000 0.00000 0.00000 0.00000 -2.76308 D51 0.78685 0.00000 0.00000 0.00018 0.00018 0.78703 D52 -0.98599 0.00000 0.00000 0.00017 0.00017 -0.98582 D53 0.99935 0.00000 0.00000 -0.00002 -0.00002 0.99933 D54 -2.95428 0.00000 0.00000 -0.00003 -0.00003 -2.95431 D55 -1.00653 0.00000 0.00000 0.00000 0.00000 -1.00654 D56 -1.11674 0.00000 0.00000 -0.00004 -0.00004 -1.11678 D57 1.21281 0.00000 0.00000 -0.00005 -0.00005 1.21276 D58 -3.12263 0.00000 0.00000 -0.00003 -0.00003 -3.12265 D59 3.12897 0.00000 0.00000 -0.00003 -0.00003 3.12894 D60 -0.82466 0.00000 0.00000 -0.00004 -0.00004 -0.82470 D61 1.12309 0.00000 0.00000 -0.00001 -0.00001 1.12307 D62 1.88898 0.00000 0.00000 -0.00002 -0.00002 1.88896 D63 -2.17549 0.00000 0.00000 -0.00003 -0.00003 -2.17551 D64 -0.15264 0.00000 0.00000 -0.00002 -0.00002 -0.15266 D65 -1.88898 0.00000 0.00000 0.00002 0.00002 -1.88896 D66 2.17549 0.00000 0.00000 0.00002 0.00002 2.17551 D67 0.15264 0.00000 0.00000 0.00002 0.00002 0.15266 D68 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D69 1.80757 0.00000 0.00000 0.00008 0.00008 1.80765 D70 -1.92004 0.00000 0.00000 0.00002 0.00002 -1.92002 D71 -1.80762 0.00000 0.00000 -0.00003 -0.00003 -1.80765 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.55556 0.00000 0.00000 -0.00005 -0.00005 2.55551 D74 1.92000 0.00000 0.00000 0.00002 0.00002 1.92002 D75 -2.55558 0.00000 0.00000 0.00006 0.00006 -2.55551 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89199 0.00000 0.00000 -0.00009 -0.00009 1.89190 D78 -0.09649 0.00000 0.00000 -0.00002 -0.00002 -0.09651 D79 -2.77841 0.00000 0.00000 0.00004 0.00004 -2.77837 D80 -1.89185 0.00000 0.00000 -0.00005 -0.00005 -1.89190 D81 0.09650 0.00000 0.00000 0.00001 0.00001 0.09651 D82 2.77840 0.00000 0.00000 -0.00002 -0.00002 2.77837 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-4.884944D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,8) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,17) 2.1418 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5426 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1057 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5101 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1113 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1057 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0892 -DE/DX = 0.0 ! ! R16 R(6,16) 2.1422 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0972 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4531 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3993 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4115 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0445 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1461 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0429 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1473 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8891 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0039 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1243 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.5386 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5097 -DE/DX = 0.0 ! ! A11 A(4,3,17) 95.2466 -DE/DX = 0.0 ! ! A12 A(9,3,17) 98.0995 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8096 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6436 -DE/DX = 0.0 ! ! A15 A(3,4,14) 111.0931 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2085 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.4163 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3413 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8092 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2084 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.4166 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6433 -DE/DX = 0.0 ! ! A23 A(6,5,13) 111.0937 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3411 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.0061 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.1258 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.5257 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5111 -DE/DX = 0.0 ! ! A29 A(5,6,16) 95.2399 -DE/DX = 0.0 ! ! A30 A(12,6,16) 98.1069 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.3558 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.714 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.7133 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.0665 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.0661 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.4976 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.8663 -DE/DX = 0.0 ! ! A38 A(6,16,19) 87.8362 -DE/DX = 0.0 ! ! A39 A(6,16,23) 101.9204 -DE/DX = 0.0 ! ! A40 A(17,16,19) 131.7556 -DE/DX = 0.0 ! ! A41 A(17,16,23) 109.2168 -DE/DX = 0.0 ! ! A42 A(19,16,23) 111.5734 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.8584 -DE/DX = 0.0 ! ! A44 A(3,17,20) 87.8434 -DE/DX = 0.0 ! ! A45 A(3,17,22) 101.922 -DE/DX = 0.0 ! ! A46 A(16,17,20) 131.7532 -DE/DX = 0.0 ! ! A47 A(16,17,22) 109.2176 -DE/DX = 0.0 ! ! A48 A(20,17,22) 111.5749 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.1296 -DE/DX = 0.0 ! ! A50 A(15,23,16) 107.1306 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0052 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.123 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.1144 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.4267 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.0512 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.0986 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -155.5381 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.0161 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 103.9366 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.4337 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 169.0583 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 65.1067 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 155.5329 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.0249 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -103.9267 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 33.7152 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -86.8353 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 158.3144 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -169.6948 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 69.7548 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -45.0956 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -68.1235 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 171.326 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 56.4757 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.2563 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 169.2719 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 57.671 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 63.9883 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -69.4835 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 178.9156 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -179.2744 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 47.2538 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.3471 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -119.6503 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 124.9693 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 119.6512 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0007 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -115.3797 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -124.9683 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 115.3812 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0008 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -33.7134 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 169.683 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 68.1066 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 86.8366 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -69.767 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -171.3434 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -158.3132 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 45.0833 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -56.4931 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 57.2586 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -169.268 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -57.6702 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -63.9845 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 69.4889 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -178.9132 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 179.2768 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -47.2498 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.3481 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 108.2303 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -124.6462 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -8.7455 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -108.2308 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 124.6464 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 8.7455 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0019 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 103.5663 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -110.0101 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -103.5688 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0006 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 146.423 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 110.008 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -146.4238 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0002 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 108.4031 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -5.5285 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -159.1913 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -108.3949 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 5.5288 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:00:03 2018.