Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4276. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp16 15_ex2_exo_transitionstatePM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11455 -0.04644 0. C -0.84573 0.51915 -1.3746 C -0.87016 -2.17077 -1.3665 C -1.12082 -1.59011 0.00696 H -0.34171 0.32762 0.70113 H -2.08124 0.3444 0.37581 H -0.34334 -1.96407 0.70279 H -2.08645 -1.96972 0.39624 C 0.16595 -0.15721 -2.16479 H 0.84194 0.4282 -2.77799 C 0.15564 -1.5157 -2.16017 H 0.82344 -2.11628 -2.76708 H -0.97425 -3.25108 -1.44001 H -0.94832 1.59721 -1.46602 C -2.50031 -1.56721 -2.39544 H -2.40593 -2.19153 -3.2717 C -2.50184 -0.10097 -2.41154 H -2.39136 0.51159 -3.29249 O -3.60924 -1.98751 -1.62345 O -3.60552 0.33829 -1.64807 C -4.21759 -0.81777 -1.02603 H -5.28275 -0.8187 -1.29371 H -3.99371 -0.80611 0.04885 Add virtual bond connecting atoms C15 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C17 and C2 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5437 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1085 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1084 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.451 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.05 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5121 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.453 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.02 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3585 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4663 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.415 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0787 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4121 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4475 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4485 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.2873 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9754 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.3742 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.7196 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.3377 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.9392 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 116.4314 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5423 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 101.7283 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 118.8426 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.4414 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 100.4437 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 116.1066 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.2703 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 102.3659 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 118.5795 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 99.0206 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 100.6665 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.2869 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.7165 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.3448 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.9286 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.3891 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.9685 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 119.4063 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 117.3214 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 123.1296 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 117.2602 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 119.4039 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 123.1928 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 99.789 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.7709 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 105.4136 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 124.694 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 109.8411 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 107.5883 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.2226 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 99.1239 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 105.298 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.2201 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 107.8148 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 110.1798 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.3305 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.312 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.8658 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.8376 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0817 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.8085 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.012 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.8713 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -40.5417 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 172.8819 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1599 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 81.2309 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -65.3456 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -173.0676 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -163.3813 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 50.0422 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -57.6797 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.574 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.7111 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -122.8929 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.9212 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.636 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.7599 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 121.7209 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.994 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.598 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -141.3454 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 42.8601 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 4.0872 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -171.7073 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 111.0013 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -64.7932 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -61.6286 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 166.9712 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,20) 53.0079 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 57.7386 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -73.6615 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,20) 172.3751 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 179.2897 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) 47.8896 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,20) -66.0738 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 41.4234 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -80.3123 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 164.2825 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -173.4486 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 64.8157 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -50.5895 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -65.2063 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 173.0579 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 57.6528 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -43.2715 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 140.9365 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 172.7983 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -2.9937 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 65.3471 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -110.445 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -166.7591 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 61.8004 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,19) -52.8777 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 73.8385 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -57.602 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,19) -172.2801 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) -47.6808 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -179.1213 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,19) 66.2007 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.1461 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 175.7651 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -175.4787 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.1403 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.1078 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 114.8561 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -113.0467 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -116.1495 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -1.1856 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 130.9116 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 113.1201 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -131.916 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.1811 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 108.2645 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -145.0585 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -6.5399 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -107.9812 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 6.2438 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 146.0165 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 10.3126 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 125.9884 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -107.4025 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -10.1966 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -125.8919 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 107.5641 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 -1.114551 -0.046440 0.000000 2 6 0 -0.845733 0.519153 -1.374602 3 6 0 -0.870159 -2.170775 -1.366503 4 6 0 -1.120822 -1.590110 0.006955 5 1 0 -0.341712 0.327616 0.701132 6 1 0 -2.081242 0.344404 0.375814 7 1 0 -0.343338 -1.964071 0.702789 8 1 0 -2.086445 -1.969722 0.396244 9 6 0 0.165950 -0.157209 -2.164790 10 1 0 0.841936 0.428199 -2.777994 11 6 0 0.155643 -1.515697 -2.160172 12 1 0 0.823443 -2.116276 -2.767081 13 1 0 -0.974254 -3.251082 -1.440010 14 1 0 -0.948319 1.597213 -1.466017 15 6 0 -2.500312 -1.567210 -2.395440 16 1 0 -2.405925 -2.191529 -3.271700 17 6 0 -2.501844 -0.100975 -2.411539 18 1 0 -2.391358 0.511591 -3.292486 19 8 0 -3.609240 -1.987509 -1.623451 20 8 0 -3.605521 0.338291 -1.648073 21 6 0 -4.217594 -0.817768 -1.026028 22 1 0 -5.282751 -0.818705 -1.293705 23 1 0 -3.993708 -0.806107 0.048852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510526 0.000000 3 C 2.537687 2.690051 0.000000 4 C 1.543698 2.536408 1.512082 0.000000 5 H 1.108505 2.144620 3.285777 2.183247 0.000000 6 H 1.108371 2.149646 3.290671 2.191075 1.769768 7 H 2.183115 3.276333 2.145282 1.108383 2.291688 8 H 2.191027 3.296932 2.151058 1.108187 2.900830 9 C 2.517592 1.450988 2.401090 2.902665 2.950641 10 H 3.430798 2.196818 3.417344 3.960042 3.676337 11 C 2.904901 2.400102 1.453034 2.516215 3.439800 12 H 3.961916 3.416231 2.198380 3.428162 4.399852 13 H 3.516112 3.772992 1.087797 2.207718 4.218018 14 H 2.208718 1.086781 3.770112 3.515456 2.583870 15 C 3.157722 2.851781 2.020000 2.770382 4.223586 16 H 4.119839 3.658002 2.447199 3.572502 5.137165 17 C 2.782638 2.050000 2.835237 3.158142 3.812949 18 H 3.575206 2.463188 3.635732 4.113116 4.492647 19 O 3.553423 3.739285 2.757204 3.001395 4.630360 20 O 3.011494 2.779195 3.722486 3.554093 4.021359 21 C 3.358058 3.643941 3.626551 3.354633 4.395162 22 H 4.432150 4.635034 4.615665 4.428141 5.450440 23 H 2.978091 3.700308 3.690814 2.978236 3.879159 6 7 8 9 10 6 H 0.000000 7 H 2.907968 0.000000 8 H 2.314222 1.769865 0.000000 9 C 3.428725 3.427409 3.862303 0.000000 10 H 4.300988 4.386762 4.939760 1.084287 0.000000 11 C 3.859385 2.940505 3.430504 1.358535 2.152077 12 H 4.936591 3.663952 4.300645 2.152439 2.544566 13 H 4.177339 2.577991 2.500136 3.376007 4.315768 14 H 2.499077 4.213367 4.181671 2.192687 2.508563 15 C 3.392600 3.795927 2.850755 3.024939 3.911346 16 H 4.454294 4.483588 3.688506 3.460961 4.201824 17 C 2.853875 4.222477 3.398296 2.679771 3.405169 18 H 3.685180 5.126940 4.456076 2.873816 3.275034 19 O 3.430693 4.009745 2.529504 4.230261 5.194380 20 O 2.533689 4.633493 3.437113 3.838816 4.589627 21 C 2.807099 4.394619 2.809208 4.576961 5.497332 22 H 3.793386 5.449372 3.794356 5.557401 6.424148 23 H 2.255683 3.885063 2.261047 4.756473 5.735680 11 12 13 14 15 11 C 0.000000 12 H 1.083970 0.000000 13 H 2.192456 2.506116 0.000000 14 H 3.375025 4.315311 4.848434 0.000000 15 C 2.666852 3.389239 2.465182 3.645008 0.000000 16 H 2.872956 3.269422 2.554882 4.442935 1.080053 17 C 3.021069 3.904534 3.633259 2.488231 1.466324 18 H 3.446628 4.185293 4.426913 2.568448 2.266710 19 O 3.832104 4.579645 2.928040 4.467160 1.415040 20 O 4.224437 5.185827 4.455385 2.945972 2.326151 21 C 4.571497 5.489029 4.075740 4.088262 2.320778 22 H 5.550918 6.414057 4.949849 4.965244 3.084809 23 H 4.753990 5.731576 4.160735 4.164753 2.963794 16 17 18 19 20 16 H 0.000000 17 C 2.262630 0.000000 18 H 2.703239 1.078662 0.000000 19 O 2.050930 2.325171 3.242594 0.000000 20 O 3.236539 1.412069 2.051419 2.325933 0.000000 21 C 3.195686 2.318886 3.199870 1.447516 1.448463 22 H 3.751431 3.081904 3.758320 2.067722 2.068168 23 H 3.932749 2.962498 3.932988 2.083296 2.083240 21 22 23 21 C 0.000000 22 H 1.098277 0.000000 23 H 1.098011 1.861250 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 -0.763477 -0.780199 1.434257 2 6 0 -1.032295 -1.345792 0.059655 3 6 0 -1.007869 1.344136 0.067754 4 6 0 -0.757206 0.763471 1.441212 5 1 0 -1.536316 -1.154255 2.135389 6 1 0 0.203214 -1.171043 1.810071 7 1 0 -1.534690 1.137432 2.137046 8 1 0 0.208417 1.143083 1.830501 9 6 0 -2.043978 -0.669430 -0.730533 10 1 0 -2.719964 -1.254838 -1.343737 11 6 0 -2.033671 0.689058 -0.725915 12 1 0 -2.701471 1.289637 -1.332824 13 1 0 -0.903774 2.424443 -0.005753 14 1 0 -0.929709 -2.423852 -0.031760 15 6 0 0.622284 0.740571 -0.961183 16 1 0 0.527897 1.364890 -1.837443 17 6 0 0.623816 -0.725664 -0.977282 18 1 0 0.513330 -1.338230 -1.858229 19 8 0 1.731212 1.160870 -0.189194 20 8 0 1.727493 -1.164930 -0.213816 21 6 0 2.339566 -0.008871 0.408229 22 1 0 3.404723 -0.007934 0.140552 23 1 0 2.115680 -0.020532 1.483109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007945 1.0888758 1.0180325 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 382.5064722303 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) = -0.197197373770E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9995 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=1.21D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.86D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=3.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.26D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.54D-07 Max=1.21D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.88D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.96D-08 Max=3.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.29D-09 Max=5.94D-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 -- -1.16095 -1.08094 -1.05715 -0.96711 -0.94868 Alpha occ. eigenvalues -- -0.93345 -0.86053 -0.80200 -0.77348 -0.76847 Alpha occ. eigenvalues -- -0.65540 -0.64315 -0.62150 -0.60788 -0.56834 Alpha occ. eigenvalues -- -0.56458 -0.55897 -0.51740 -0.50444 -0.49604 Alpha occ. eigenvalues -- -0.49374 -0.49285 -0.46998 -0.45974 -0.43658 Alpha occ. eigenvalues -- -0.42276 -0.42072 -0.38982 -0.31944 -0.31313 Alpha virt. eigenvalues -- 0.01390 0.02847 0.06115 0.08283 0.08588 Alpha virt. eigenvalues -- 0.11614 0.14946 0.15112 0.15120 0.16487 Alpha virt. eigenvalues -- 0.17504 0.17546 0.18084 0.18320 0.18842 Alpha virt. eigenvalues -- 0.20104 0.20659 0.20962 0.21079 0.21744 Alpha virt. eigenvalues -- 0.22301 0.22885 0.23080 0.23519 0.23674 Alpha virt. eigenvalues -- 0.23822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.262207 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080319 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.076153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.263105 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863788 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858132 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858059 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.181399 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.186133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856670 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.872279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871950 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.963944 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847916 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.968657 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846828 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.445278 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.441578 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786183 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869533 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.879115 Mulliken charges: 1 1 C -0.262207 2 C -0.080319 3 C -0.076153 4 C -0.263105 5 H 0.136212 6 H 0.141868 7 H 0.136205 8 H 0.141941 9 C -0.181399 10 H 0.143021 11 C -0.186133 12 H 0.143330 13 H 0.127721 14 H 0.128050 15 C 0.036056 16 H 0.152084 17 C 0.031343 18 H 0.153172 19 O -0.445278 20 O -0.441578 21 C 0.213817 22 H 0.130467 23 H 0.120885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015874 2 C 0.047731 3 C 0.051567 4 C 0.015041 9 C -0.038378 11 C -0.042802 15 C 0.188140 17 C 0.184515 19 O -0.445278 20 O -0.441578 21 C 0.465168 APT charges: 1 1 C -0.262207 2 C -0.080319 3 C -0.076153 4 C -0.263105 5 H 0.136212 6 H 0.141868 7 H 0.136205 8 H 0.141941 9 C -0.181399 10 H 0.143021 11 C -0.186133 12 H 0.143330 13 H 0.127721 14 H 0.128050 15 C 0.036056 16 H 0.152084 17 C 0.031343 18 H 0.153172 19 O -0.445278 20 O -0.441578 21 C 0.213817 22 H 0.130467 23 H 0.120885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015874 2 C 0.047731 3 C 0.051567 4 C 0.015041 9 C -0.038378 11 C -0.042802 15 C 0.188140 17 C 0.184515 19 O -0.445278 20 O -0.441578 21 C 0.465168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5972 Y= -0.0070 Z= 0.2790 Tot= 0.6592 N-N= 3.825064722303D+02 E-N=-6.889490736285D+02 KE=-3.748488501149D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.831 0.090 70.842 -2.127 -0.120 46.451 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 0.000012083 0.000024028 0.000006871 2 6 -0.044463243 -0.016677613 -0.027819377 3 6 -0.044775365 0.016604313 -0.028244593 4 6 0.000010868 -0.000022645 0.000004742 5 1 -0.000009868 -0.000008095 -0.000012713 6 1 -0.000003701 -0.000005466 0.000003370 7 1 -0.000011372 0.000006568 -0.000010403 8 1 -0.000004652 0.000005840 0.000002912 9 6 0.000007794 0.000019349 -0.000016803 10 1 -0.000001839 -0.000006717 0.000008168 11 6 0.000002784 -0.000017646 -0.000013184 12 1 -0.000001545 0.000005405 0.000005215 13 1 -0.000000703 -0.000018802 -0.000003043 14 1 -0.000005724 0.000018064 -0.000006035 15 6 0.044793325 -0.016588761 0.028259321 16 1 -0.000013645 0.000011754 0.000004016 17 6 0.044477549 0.016662703 0.027845345 18 1 -0.000014756 -0.000011445 0.000000964 19 8 -0.000002584 -0.000000967 -0.000008716 20 8 0.000002064 0.000002468 -0.000012638 21 6 -0.000003081 -0.000003058 0.000007538 22 1 0.000003327 0.000000487 0.000000384 23 1 0.000002286 0.000000237 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.044793325 RMS 0.013307304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054209910 RMS 0.006167895 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 --- -0.04435 -0.00310 0.00226 0.00311 0.00329 Eigenvalues --- 0.01077 0.01246 0.01562 0.01670 0.02073 Eigenvalues --- 0.02350 0.02378 0.02662 0.02987 0.03123 Eigenvalues --- 0.03257 0.03515 0.03647 0.04223 0.04295 Eigenvalues --- 0.04365 0.05233 0.05680 0.06017 0.06423 Eigenvalues --- 0.06688 0.06727 0.07010 0.07056 0.07461 Eigenvalues --- 0.07960 0.08592 0.08989 0.09095 0.10178 Eigenvalues --- 0.10221 0.10463 0.12208 0.14665 0.19524 Eigenvalues --- 0.23630 0.24121 0.24350 0.25120 0.25221 Eigenvalues --- 0.25238 0.26008 0.26235 0.26392 0.26689 Eigenvalues --- 0.26900 0.27498 0.28820 0.31568 0.32116 Eigenvalues --- 0.32283 0.33379 0.33845 0.35189 0.37670 Eigenvalues --- 0.43425 0.46747 0.60964 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 R18 1 -0.58804 -0.56248 0.14013 -0.13796 0.12943 D76 D72 D19 D44 D20 1 -0.12608 0.12426 0.12047 -0.11774 0.11159 RFO step: Lambda0=4.516208840D-02 Lambda=-2.11745401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.03123264 RMS(Int)= 0.00285291 Iteration 2 RMS(Cart)= 0.00423478 RMS(Int)= 0.00092008 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00092008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85448 -0.00075 0.00000 -0.01325 -0.01258 2.84190 R2 2.91717 -0.00193 0.00000 -0.00173 -0.00159 2.91557 R3 2.09477 -0.00002 0.00000 0.00257 0.00257 2.09734 R4 2.09452 0.00000 0.00000 0.00106 0.00106 2.09558 R5 2.74197 -0.00098 0.00000 -0.04211 -0.04172 2.70024 R6 2.05372 0.00002 0.00000 -0.00535 -0.00535 2.04837 R7 3.87394 -0.05387 0.00000 0.23016 0.22934 4.10328 R8 2.85742 -0.00073 0.00000 0.00079 0.00024 2.85766 R9 2.74584 -0.00096 0.00000 -0.02328 -0.02310 2.72273 R10 2.05564 0.00002 0.00000 0.00398 0.00398 2.05962 R11 3.81725 -0.05421 0.00000 -0.05914 -0.05876 3.75849 R12 2.09454 -0.00002 0.00000 0.00084 0.00084 2.09539 R13 2.09417 0.00000 0.00000 0.00015 0.00015 2.09432 R14 2.04901 -0.00001 0.00000 0.00316 0.00316 2.05216 R15 2.56726 -0.00212 0.00000 0.01553 0.01613 2.58338 R16 2.04841 -0.00001 0.00000 0.00040 0.00040 2.04880 R17 2.04100 -0.00001 0.00000 0.00036 0.00036 2.04137 R18 2.77095 0.00389 0.00000 -0.03443 -0.03461 2.73635 R19 2.67404 -0.00005 0.00000 0.00955 0.00952 2.68356 R20 2.03838 -0.00001 0.00000 -0.01188 -0.01188 2.02649 R21 2.66842 -0.00006 0.00000 -0.01698 -0.01663 2.65179 R22 2.73541 0.00014 0.00000 -0.00042 -0.00091 2.73450 R23 2.73720 0.00015 0.00000 0.00747 0.00713 2.74433 R24 2.07544 0.00000 0.00000 -0.00067 -0.00067 2.07477 R25 2.07494 0.00000 0.00000 0.00006 0.00006 2.07500 A1 1.95978 -0.00109 0.00000 0.00493 0.00548 1.96527 A2 1.90198 0.00030 0.00000 -0.00590 -0.00591 1.89607 A3 1.90894 0.00038 0.00000 0.00396 0.00363 1.91257 A4 1.91497 0.00116 0.00000 -0.00147 -0.00170 1.91327 A5 1.92576 -0.00051 0.00000 -0.00034 -0.00046 1.92529 A6 1.84899 -0.00017 0.00000 -0.00164 -0.00155 1.84743 A7 2.03211 0.00187 0.00000 0.04226 0.03875 2.07086 A8 2.01659 -0.00083 0.00000 0.01358 0.00978 2.02637 A9 1.77549 -0.00115 0.00000 -0.05697 -0.05595 1.71955 A10 2.07420 -0.00078 0.00000 0.02395 0.02077 2.09497 A11 1.71813 -0.00107 0.00000 -0.05313 -0.05208 1.66605 A12 1.75307 0.00178 0.00000 -0.02602 -0.02550 1.72757 A13 2.02644 0.00185 0.00000 0.01968 0.01833 2.04477 A14 2.01185 -0.00082 0.00000 -0.00736 -0.00709 2.00476 A15 1.78662 -0.00111 0.00000 -0.00459 -0.00396 1.78266 A16 2.06960 -0.00078 0.00000 0.00410 0.00442 2.07402 A17 1.72824 -0.00103 0.00000 -0.00311 -0.00256 1.72567 A18 1.75696 0.00171 0.00000 -0.01893 -0.01959 1.73737 A19 1.95978 -0.00112 0.00000 0.00459 0.00385 1.96362 A20 1.91491 0.00115 0.00000 -0.00169 -0.00162 1.91330 A21 1.92588 -0.00049 0.00000 0.00131 0.00167 1.92755 A22 1.90116 0.00032 0.00000 -0.00449 -0.00441 1.89676 A23 1.90920 0.00038 0.00000 0.00093 0.00129 1.91049 A24 1.84950 -0.00017 0.00000 -0.00106 -0.00117 1.84833 A25 2.08403 0.00057 0.00000 0.00723 0.00706 2.09109 A26 2.04765 -0.00110 0.00000 0.00917 0.00921 2.05685 A27 2.14902 0.00046 0.00000 -0.01795 -0.01805 2.13097 A28 2.04658 -0.00108 0.00000 0.00458 0.00442 2.05099 A29 2.08399 0.00056 0.00000 0.00645 0.00641 2.09040 A30 2.15012 0.00046 0.00000 -0.01269 -0.01274 2.13738 A31 1.74165 -0.00124 0.00000 -0.03770 -0.03780 1.70385 A32 1.88096 0.00279 0.00000 0.02276 0.02218 1.90314 A33 1.83981 -0.00104 0.00000 -0.01604 -0.01600 1.82381 A34 2.17632 -0.00046 0.00000 0.02220 0.02231 2.19863 A35 1.91709 0.00053 0.00000 0.00248 0.00172 1.91881 A36 1.87777 -0.00062 0.00000 -0.00157 -0.00092 1.87685 A37 1.87139 0.00274 0.00000 -0.02256 -0.02284 1.84855 A38 1.73004 -0.00122 0.00000 -0.08763 -0.08477 1.64527 A39 1.83780 -0.00104 0.00000 -0.02527 -0.02488 1.81291 A40 2.18550 -0.00044 0.00000 0.06477 0.06086 2.24637 A41 1.88172 -0.00060 0.00000 0.01714 0.01589 1.89761 A42 1.92300 0.00052 0.00000 0.02514 0.01989 1.94289 A43 1.89072 0.00039 0.00000 -0.00466 -0.00485 1.88587 A44 1.89040 0.00037 0.00000 -0.00552 -0.00477 1.88563 A45 1.86516 0.00031 0.00000 -0.00165 -0.00208 1.86308 A46 1.88212 -0.00041 0.00000 0.00335 0.00342 1.88554 A47 1.90383 0.00026 0.00000 0.00072 0.00084 1.90468 A48 1.88161 -0.00041 0.00000 0.00125 0.00137 1.88299 A49 1.90262 0.00026 0.00000 -0.00473 -0.00465 1.89797 A50 2.02234 0.00000 0.00000 0.00089 0.00088 2.02322 D1 -0.70759 -0.00090 0.00000 0.07901 0.07989 -0.62769 D2 3.01736 -0.00104 0.00000 -0.05872 -0.05892 2.95844 D3 1.13725 -0.00216 0.00000 -0.00098 -0.00149 1.13576 D4 1.41775 0.00006 0.00000 0.07629 0.07722 1.49496 D5 -1.14050 -0.00009 0.00000 -0.06143 -0.06159 -1.20209 D6 -3.02060 -0.00120 0.00000 -0.00370 -0.00416 -3.02476 D7 -2.85154 0.00023 0.00000 0.07324 0.07408 -2.77746 D8 0.87340 0.00008 0.00000 -0.06448 -0.06473 0.80867 D9 -1.00670 -0.00103 0.00000 -0.00674 -0.00730 -1.01401 D10 -0.01002 -0.00001 0.00000 -0.03114 -0.03075 -0.04077 D11 2.10681 0.00045 0.00000 -0.03496 -0.03491 2.07190 D12 -2.14489 0.00064 0.00000 -0.03649 -0.03632 -2.18121 D13 -2.12793 -0.00046 0.00000 -0.02592 -0.02570 -2.15363 D14 -0.01110 -0.00001 0.00000 -0.02974 -0.02987 -0.04097 D15 2.02039 0.00018 0.00000 -0.03127 -0.03128 1.98912 D16 2.12443 -0.00065 0.00000 -0.02285 -0.02254 2.10189 D17 -2.04193 -0.00019 0.00000 -0.02667 -0.02670 -2.06864 D18 -0.01044 0.00000 0.00000 -0.02819 -0.02812 -0.03855 D19 -2.46694 -0.00015 0.00000 -0.09740 -0.09865 -2.56560 D20 0.74805 0.00087 0.00000 -0.07387 -0.07488 0.67317 D21 0.07134 0.00002 0.00000 0.04177 0.04229 0.11362 D22 -2.99686 0.00104 0.00000 0.06530 0.06606 -2.93080 D23 1.93734 0.00121 0.00000 -0.01436 -0.01426 1.92308 D24 -1.13085 0.00223 0.00000 0.00917 0.00951 -1.12134 D25 -1.07562 -0.00065 0.00000 -0.00702 -0.00741 -1.08303 D26 2.91420 -0.00081 0.00000 -0.02220 -0.02356 2.89063 D27 0.92516 -0.00061 0.00000 -0.00932 -0.01026 0.91490 D28 1.00773 0.00066 0.00000 0.00436 0.00521 1.01294 D29 -1.28564 0.00050 0.00000 -0.01082 -0.01094 -1.29658 D30 3.00851 0.00071 0.00000 0.00206 0.00236 3.01087 D31 3.12920 0.00001 0.00000 0.00586 0.00622 3.13541 D32 0.83583 -0.00014 0.00000 -0.00932 -0.00994 0.82589 D33 -1.15320 0.00006 0.00000 0.00356 0.00337 -1.14984 D34 0.72297 0.00092 0.00000 -0.02949 -0.02951 0.69347 D35 -1.40171 -0.00002 0.00000 -0.02725 -0.02692 -1.42863 D36 2.86727 -0.00019 0.00000 -0.02401 -0.02379 2.84348 D37 -3.02725 0.00103 0.00000 -0.00294 -0.00336 -3.03061 D38 1.13125 0.00008 0.00000 -0.00069 -0.00077 1.13047 D39 -0.88295 -0.00009 0.00000 0.00254 0.00235 -0.88060 D40 -1.13807 0.00208 0.00000 -0.03057 -0.03106 -1.16913 D41 3.02043 0.00114 0.00000 -0.02832 -0.02847 2.99196 D42 1.00623 0.00096 0.00000 -0.02509 -0.02535 0.98088 D43 -0.75523 -0.00089 0.00000 0.03995 0.03984 -0.71539 D44 2.45981 0.00012 0.00000 0.06496 0.06467 2.52447 D45 3.01590 -0.00102 0.00000 0.01635 0.01650 3.03240 D46 -0.05225 -0.00002 0.00000 0.04136 0.04132 -0.01093 D47 1.14052 -0.00215 0.00000 0.03938 0.03987 1.18039 D48 -1.92763 -0.00114 0.00000 0.06439 0.06470 -1.86293 D49 -2.91050 0.00080 0.00000 0.02739 0.02643 -2.88406 D50 1.07862 0.00063 0.00000 0.01161 0.01128 1.08990 D51 -0.92289 0.00058 0.00000 0.01084 0.01024 -0.91265 D52 1.28872 -0.00049 0.00000 0.00883 0.00894 1.29766 D53 -1.00535 -0.00066 0.00000 -0.00695 -0.00622 -1.01156 D54 -3.00685 -0.00070 0.00000 -0.00772 -0.00725 -3.01410 D55 -0.83219 0.00015 0.00000 0.01118 0.01080 -0.82138 D56 -3.12626 -0.00002 0.00000 -0.00460 -0.00435 -3.13061 D57 1.15542 -0.00007 0.00000 -0.00537 -0.00539 1.15003 D58 0.00255 0.00001 0.00000 0.01678 0.01633 0.01888 D59 3.06768 -0.00104 0.00000 -0.00835 -0.00831 3.05937 D60 -3.06268 0.00106 0.00000 0.04006 0.03950 -3.02318 D61 0.00245 0.00001 0.00000 0.01493 0.01486 0.01731 D62 -0.00188 -0.00001 0.00000 -0.00046 -0.00046 -0.00234 D63 2.00462 0.00052 0.00000 -0.10015 -0.10237 1.90224 D64 -1.97304 0.00016 0.00000 0.03138 0.03174 -1.94129 D65 -2.02719 -0.00053 0.00000 0.01581 0.01630 -2.01089 D66 -0.02069 0.00000 0.00000 -0.08388 -0.08561 -0.10631 D67 2.28484 -0.00036 0.00000 0.04765 0.04850 2.33334 D68 1.97432 -0.00016 0.00000 -0.00878 -0.00873 1.96559 D69 -2.30237 0.00037 0.00000 -0.10847 -0.11064 -2.41301 D70 0.00316 0.00001 0.00000 0.02306 0.02348 0.02664 D71 1.88957 0.00197 0.00000 0.01002 0.00952 1.89910 D72 -2.53175 0.00029 0.00000 -0.03913 -0.03963 -2.57138 D73 -0.11414 -0.00043 0.00000 -0.00761 -0.00771 -0.12186 D74 -1.88463 -0.00194 0.00000 0.00035 0.00080 -1.88383 D75 0.10898 0.00042 0.00000 -0.02978 -0.03013 0.07885 D76 2.54847 -0.00027 0.00000 0.10161 0.10047 2.64894 D77 0.17999 0.00077 0.00000 -0.01118 -0.01123 0.16876 D78 2.19891 0.00025 0.00000 -0.00891 -0.00901 2.18990 D79 -1.87453 0.00016 0.00000 -0.00507 -0.00504 -1.87957 D80 -0.17796 -0.00076 0.00000 0.02580 0.02574 -0.15222 D81 -2.19723 -0.00025 0.00000 0.02213 0.02215 -2.17508 D82 1.87735 -0.00015 0.00000 0.02328 0.02318 1.90053 Item Value Threshold Converged? Maximum Force 0.054210 0.000450 NO RMS Force 0.006168 0.000300 NO Maximum Displacement 0.136813 0.001800 NO RMS Displacement 0.031357 0.001200 NO Predicted change in Energy= 8.683334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116958 -0.034573 0.005423 2 6 0 -0.773335 0.543906 -1.339535 3 6 0 -0.879712 -2.154075 -1.374734 4 6 0 -1.147191 -1.577110 -0.002751 5 1 0 -0.369400 0.319640 0.745350 6 1 0 -2.093051 0.367769 0.344675 7 1 0 -0.385361 -1.968242 0.701617 8 1 0 -2.123295 -1.947071 0.369542 9 6 0 0.173075 -0.144096 -2.159743 10 1 0 0.831390 0.419956 -2.813786 11 6 0 0.132581 -1.510501 -2.172861 12 1 0 0.764174 -2.105197 -2.823147 13 1 0 -0.998831 -3.234934 -1.448525 14 1 0 -0.907185 1.614213 -1.446645 15 6 0 -2.487213 -1.574881 -2.392687 16 1 0 -2.363874 -2.231873 -3.241261 17 6 0 -2.523316 -0.127951 -2.435434 18 1 0 -2.349610 0.522833 -3.269873 19 8 0 -3.584079 -2.007047 -1.601015 20 8 0 -3.600821 0.319035 -1.655470 21 6 0 -4.203313 -0.837313 -1.016053 22 1 0 -5.269438 -0.850214 -1.278049 23 1 0 -3.973095 -0.806985 0.057159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503870 0.000000 3 C 2.540356 2.700307 0.000000 4 C 1.542855 2.534850 1.512207 0.000000 5 H 1.109866 2.135464 3.297642 2.182263 0.000000 6 H 1.108932 2.146914 3.284548 2.190413 1.770263 7 H 2.181513 3.260017 2.142464 1.108830 2.288356 8 H 2.191563 3.308822 2.152173 1.108266 2.890564 9 C 2.522721 1.428908 2.400962 2.906759 2.991471 10 H 3.456963 2.182640 3.409454 3.975546 3.757580 11 C 2.912839 2.394933 1.440809 2.520244 3.480999 12 H 3.978310 3.403348 2.191495 3.447728 4.460829 13 H 3.517134 3.787130 1.089904 2.204689 4.224248 14 H 2.207034 1.083950 3.769075 3.510979 2.601918 15 C 3.162448 2.921603 1.988908 2.739975 4.233394 16 H 4.113865 3.721737 2.385941 3.520935 5.136265 17 C 2.818571 2.171363 2.816327 3.148289 3.867438 18 H 3.543684 2.492246 3.594161 4.065668 4.481578 19 O 3.543724 3.804735 2.717797 2.945797 4.610104 20 O 3.008850 2.853955 3.687753 3.513851 4.025670 21 C 3.348641 3.711759 3.592888 3.303629 4.374925 22 H 4.422179 4.707685 4.580295 4.375807 5.428911 23 H 2.959192 3.743544 3.665240 2.929576 3.837905 6 7 8 9 10 6 H 0.000000 7 H 2.915573 0.000000 8 H 2.315171 1.769503 0.000000 9 C 3.416057 3.439004 3.862812 0.000000 10 H 4.304759 4.420637 4.946368 1.085958 0.000000 11 C 3.849587 2.956419 3.426862 1.367068 2.150764 12 H 4.930963 3.710007 4.307638 2.153003 2.526065 13 H 4.170414 2.569818 2.495672 3.381194 4.309509 14 H 2.483693 4.209670 4.178541 2.183374 2.513556 15 C 3.379705 3.761281 2.810849 3.029610 3.894846 16 H 4.437389 4.419311 3.629999 3.458989 4.174284 17 C 2.856548 4.218840 3.367061 2.710495 3.420146 18 H 3.626958 5.082959 4.404201 2.835686 3.215176 19 O 3.413008 3.941500 2.453687 4.230717 5.182424 20 O 2.505259 4.596377 3.379200 3.835501 4.582180 21 C 2.785140 4.336606 2.734577 4.576172 5.491885 22 H 3.769105 5.387326 3.716970 5.558501 6.418093 23 H 2.235459 3.825661 2.195253 4.748136 5.729815 11 12 13 14 15 11 C 0.000000 12 H 1.084179 0.000000 13 H 2.185960 2.504811 0.000000 14 H 3.372290 4.303743 4.850014 0.000000 15 C 2.629789 3.322355 2.421260 3.682636 0.000000 16 H 2.809652 3.158410 2.466451 4.487201 1.080245 17 C 3.005691 3.855828 3.598803 2.573852 1.448012 18 H 3.391040 4.098994 4.388932 2.568241 2.277893 19 O 3.793036 4.517803 2.866089 4.505898 1.420080 20 O 4.189652 5.127724 4.409521 2.996126 2.317441 21 C 4.537771 5.435904 4.025460 4.130357 2.320373 22 H 5.515295 6.353486 4.894286 5.013091 3.083559 23 H 4.724880 5.694140 4.124108 4.186100 2.966354 16 17 18 19 20 16 H 0.000000 17 C 2.258599 0.000000 18 H 2.754891 1.072373 0.000000 19 O 2.056661 2.313541 3.272506 0.000000 20 O 3.248369 1.403267 2.052648 2.326779 0.000000 21 C 3.206226 2.310893 3.219615 1.447035 1.452237 22 H 3.769016 3.066332 3.791836 2.069542 2.072166 23 H 3.936937 2.962425 3.933607 2.083512 2.083172 21 22 23 21 C 0.000000 22 H 1.097921 0.000000 23 H 1.098045 1.861493 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 -0.765877 -0.849882 1.400810 2 6 0 -1.132406 -1.348816 0.030282 3 6 0 -0.961988 1.344062 0.135282 4 6 0 -0.698938 0.689827 1.473024 5 1 0 -1.516575 -1.224786 2.127241 6 1 0 0.202651 -1.292237 1.710657 7 1 0 -1.446380 1.061237 2.203017 8 1 0 0.288238 1.016768 1.856230 9 6 0 -2.067748 -0.596747 -0.745158 10 1 0 -2.743791 -1.110133 -1.422436 11 6 0 -1.994784 0.767141 -0.687169 12 1 0 -2.616465 1.409765 -1.300350 13 1 0 -0.817646 2.424212 0.117122 14 1 0 -1.024846 -2.414877 -0.133702 15 6 0 0.624231 0.781518 -0.924532 16 1 0 0.510773 1.484817 -1.736582 17 6 0 0.625537 -0.661628 -1.043135 18 1 0 0.430650 -1.263505 -1.909014 19 8 0 1.736490 1.145735 -0.120261 20 8 0 1.697404 -1.174043 -0.296348 21 6 0 2.331661 -0.067263 0.397733 22 1 0 3.395969 -0.065641 0.128147 23 1 0 2.108149 -0.148424 1.469721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8955889 1.0936414 1.0232868 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 382.8828910399 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 -0.026944 -0.003528 0.010309 Ang= -3.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113217986898E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.000629200 0.000032747 0.000861663 2 6 -0.033392938 -0.012813962 -0.021445618 3 6 -0.035732784 0.013032992 -0.023095299 4 6 0.001283721 -0.000211497 0.000736385 5 1 -0.000177624 -0.000089683 0.000111992 6 1 -0.000002689 0.000154368 -0.000084169 7 1 0.000017840 0.000042722 -0.000069048 8 1 0.000111519 -0.000092880 0.000196544 9 6 0.000792955 0.001704244 0.000317037 10 1 -0.000190471 0.000128864 -0.000014035 11 6 0.001373944 -0.002219794 0.000960704 12 1 -0.000238720 -0.000093821 -0.000008834 13 1 0.000900860 -0.000316193 0.000545557 14 1 0.000400874 0.000625203 0.000226848 15 6 0.035266469 -0.012678481 0.022116803 16 1 -0.001394842 0.000444612 -0.000865683 17 6 0.031729458 0.012098414 0.020395109 18 1 0.000294732 0.000026610 -0.000551909 19 8 -0.000601241 0.000057102 -0.000198907 20 8 -0.000670309 0.000175016 0.000290809 21 6 -0.000255558 -0.000038592 -0.000405851 22 1 -0.000036683 0.000006583 -0.000077755 23 1 -0.000107712 0.000025426 0.000057658 ------------------------------------------------------------------- Cartesian Forces: Max 0.035732784 RMS 0.010217441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039390802 RMS 0.004458339 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 --- -0.05407 -0.00141 0.00226 0.00311 0.00331 Eigenvalues --- 0.01077 0.01249 0.01560 0.01679 0.02071 Eigenvalues --- 0.02348 0.02375 0.02659 0.02987 0.03123 Eigenvalues --- 0.03256 0.03514 0.03686 0.04216 0.04284 Eigenvalues --- 0.04354 0.05267 0.05680 0.06006 0.06445 Eigenvalues --- 0.06683 0.06737 0.07009 0.07055 0.07513 Eigenvalues --- 0.07985 0.08592 0.08989 0.09094 0.10173 Eigenvalues --- 0.10214 0.10457 0.12191 0.14656 0.19505 Eigenvalues --- 0.23629 0.24117 0.24348 0.25120 0.25221 Eigenvalues --- 0.25238 0.26008 0.26234 0.26389 0.26686 Eigenvalues --- 0.26898 0.27497 0.28818 0.31566 0.32113 Eigenvalues --- 0.32279 0.33339 0.33838 0.35173 0.37661 Eigenvalues --- 0.43393 0.46743 0.60920 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 R18 1 0.60635 0.53784 -0.15362 0.13380 -0.13228 D76 D19 D20 D72 D44 1 0.13128 -0.12670 -0.11796 -0.11766 0.11459 RFO step: Lambda0=2.706855946D-02 Lambda=-1.23085049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02808093 RMS(Int)= 0.00315001 Iteration 2 RMS(Cart)= 0.00494381 RMS(Int)= 0.00083328 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00083327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84190 0.00011 0.00000 -0.00955 -0.00896 2.83294 R2 2.91557 -0.00113 0.00000 -0.00135 -0.00122 2.91436 R3 2.09734 -0.00007 0.00000 0.00206 0.00206 2.09941 R4 2.09558 0.00003 0.00000 0.00078 0.00078 2.09636 R5 2.70024 -0.00070 0.00000 -0.04031 -0.04001 2.66024 R6 2.04837 0.00055 0.00000 -0.00315 -0.00315 2.04521 R7 4.10328 -0.03856 0.00000 0.23611 0.23525 4.33853 R8 2.85766 0.00011 0.00000 0.00391 0.00346 2.86112 R9 2.72273 -0.00081 0.00000 -0.01946 -0.01912 2.70362 R10 2.05962 0.00018 0.00000 0.00562 0.00562 2.06524 R11 3.75849 -0.03939 0.00000 -0.08967 -0.08925 3.66924 R12 2.09539 -0.00005 0.00000 0.00026 0.00026 2.09565 R13 2.09432 0.00000 0.00000 -0.00033 -0.00033 2.09399 R14 2.05216 -0.00004 0.00000 0.00273 0.00273 2.05489 R15 2.58338 -0.00009 0.00000 0.01928 0.01994 2.60333 R16 2.04880 -0.00008 0.00000 -0.00076 -0.00076 2.04804 R17 2.04137 0.00025 0.00000 0.00340 0.00340 2.04477 R18 2.73635 0.00319 0.00000 -0.03166 -0.03190 2.70444 R19 2.68356 0.00040 0.00000 0.01280 0.01276 2.69632 R20 2.02649 0.00049 0.00000 -0.00950 -0.00950 2.01699 R21 2.65179 0.00069 0.00000 -0.01620 -0.01589 2.63590 R22 2.73450 0.00010 0.00000 -0.00231 -0.00274 2.73176 R23 2.74433 0.00003 0.00000 0.00716 0.00686 2.75119 R24 2.07477 0.00005 0.00000 -0.00033 -0.00033 2.07444 R25 2.07500 0.00003 0.00000 0.00010 0.00010 2.07511 A1 1.96527 -0.00080 0.00000 0.00476 0.00543 1.97069 A2 1.89607 0.00027 0.00000 -0.00582 -0.00589 1.89018 A3 1.91257 0.00024 0.00000 0.00334 0.00299 1.91556 A4 1.91327 0.00090 0.00000 -0.00195 -0.00221 1.91105 A5 1.92529 -0.00039 0.00000 0.00049 0.00034 1.92563 A6 1.84743 -0.00017 0.00000 -0.00132 -0.00121 1.84622 A7 2.07086 0.00111 0.00000 0.03152 0.02838 2.09925 A8 2.02637 -0.00056 0.00000 0.00520 0.00247 2.02884 A9 1.71955 -0.00056 0.00000 -0.05387 -0.05300 1.66655 A10 2.09497 -0.00065 0.00000 0.01624 0.01413 2.10910 A11 1.66605 -0.00066 0.00000 -0.04960 -0.04888 1.61717 A12 1.72757 0.00148 0.00000 -0.01419 -0.01401 1.71356 A13 2.04477 0.00098 0.00000 0.00782 0.00669 2.05146 A14 2.00476 -0.00062 0.00000 -0.01082 -0.01038 1.99437 A15 1.78266 -0.00036 0.00000 0.00789 0.00843 1.79110 A16 2.07402 -0.00075 0.00000 0.00008 0.00047 2.07449 A17 1.72567 -0.00039 0.00000 0.00917 0.00955 1.73522 A18 1.73737 0.00141 0.00000 -0.01216 -0.01272 1.72466 A19 1.96362 -0.00073 0.00000 0.00263 0.00220 1.96583 A20 1.91330 0.00090 0.00000 -0.00127 -0.00127 1.91203 A21 1.92755 -0.00045 0.00000 0.00219 0.00243 1.92998 A22 1.89676 0.00027 0.00000 -0.00400 -0.00399 1.89277 A23 1.91049 0.00022 0.00000 0.00150 0.00173 1.91222 A24 1.84833 -0.00016 0.00000 -0.00140 -0.00146 1.84687 A25 2.09109 0.00026 0.00000 0.00621 0.00602 2.09711 A26 2.05685 -0.00086 0.00000 0.00895 0.00910 2.06595 A27 2.13097 0.00051 0.00000 -0.01693 -0.01706 2.11391 A28 2.05099 -0.00092 0.00000 0.00190 0.00209 2.05308 A29 2.09040 0.00027 0.00000 0.00614 0.00590 2.09630 A30 2.13738 0.00056 0.00000 -0.01034 -0.01056 2.12682 A31 1.70385 -0.00041 0.00000 -0.01854 -0.01862 1.68523 A32 1.90314 0.00190 0.00000 0.02276 0.02213 1.92527 A33 1.82381 -0.00010 0.00000 -0.00585 -0.00581 1.81800 A34 2.19863 -0.00062 0.00000 0.00812 0.00816 2.20679 A35 1.91881 0.00016 0.00000 -0.00506 -0.00525 1.91355 A36 1.87685 -0.00067 0.00000 -0.00339 -0.00282 1.87403 A37 1.84855 0.00213 0.00000 -0.02406 -0.02425 1.82429 A38 1.64527 -0.00112 0.00000 -0.08582 -0.08299 1.56228 A39 1.81291 -0.00038 0.00000 -0.01917 -0.01872 1.79419 A40 2.24637 -0.00028 0.00000 0.05412 0.04969 2.29605 A41 1.89761 -0.00054 0.00000 0.01638 0.01515 1.91276 A42 1.94289 0.00035 0.00000 0.01623 0.01160 1.95449 A43 1.88587 0.00053 0.00000 -0.00392 -0.00413 1.88174 A44 1.88563 0.00035 0.00000 -0.00459 -0.00398 1.88165 A45 1.86308 0.00023 0.00000 -0.00173 -0.00217 1.86091 A46 1.88554 -0.00029 0.00000 0.00328 0.00328 1.88883 A47 1.90468 0.00023 0.00000 0.00167 0.00185 1.90653 A48 1.88299 -0.00036 0.00000 0.00080 0.00089 1.88388 A49 1.89797 0.00024 0.00000 -0.00477 -0.00467 1.89330 A50 2.02322 -0.00002 0.00000 0.00057 0.00056 2.02378 D1 -0.62769 -0.00104 0.00000 0.07577 0.07640 -0.55129 D2 2.95844 -0.00062 0.00000 -0.04975 -0.04970 2.90874 D3 1.13576 -0.00185 0.00000 -0.00558 -0.00604 1.12972 D4 1.49496 -0.00024 0.00000 0.07236 0.07302 1.56798 D5 -1.20209 0.00018 0.00000 -0.05316 -0.05308 -1.25517 D6 -3.02476 -0.00105 0.00000 -0.00900 -0.00942 -3.03418 D7 -2.77746 -0.00016 0.00000 0.06938 0.06994 -2.70753 D8 0.80867 0.00026 0.00000 -0.05614 -0.05617 0.75251 D9 -1.01401 -0.00097 0.00000 -0.01197 -0.01250 -1.02651 D10 -0.04077 -0.00013 0.00000 -0.03797 -0.03765 -0.07841 D11 2.07190 0.00035 0.00000 -0.04219 -0.04214 2.02976 D12 -2.18121 0.00043 0.00000 -0.04337 -0.04325 -2.22446 D13 -2.15363 -0.00057 0.00000 -0.03238 -0.03221 -2.18584 D14 -0.04097 -0.00008 0.00000 -0.03660 -0.03670 -0.07767 D15 1.98912 -0.00001 0.00000 -0.03778 -0.03782 1.95130 D16 2.10189 -0.00068 0.00000 -0.02992 -0.02964 2.07225 D17 -2.06864 -0.00019 0.00000 -0.03414 -0.03413 -2.10277 D18 -0.03855 -0.00011 0.00000 -0.03531 -0.03524 -0.07380 D19 -2.56560 0.00016 0.00000 -0.09073 -0.09160 -2.65720 D20 0.67317 0.00102 0.00000 -0.06981 -0.07053 0.60264 D21 0.11362 -0.00024 0.00000 0.03719 0.03758 0.15120 D22 -2.93080 0.00063 0.00000 0.05811 0.05865 -2.87215 D23 1.92308 0.00094 0.00000 -0.00632 -0.00625 1.91683 D24 -1.12134 0.00181 0.00000 0.01460 0.01482 -1.10652 D25 -1.08303 -0.00037 0.00000 -0.00712 -0.00743 -1.09047 D26 2.89063 -0.00032 0.00000 -0.01907 -0.02064 2.87000 D27 0.91490 -0.00028 0.00000 -0.00667 -0.00762 0.90728 D28 1.01294 0.00051 0.00000 0.00340 0.00434 1.01728 D29 -1.29658 0.00056 0.00000 -0.00856 -0.00886 -1.30544 D30 3.01087 0.00060 0.00000 0.00384 0.00415 3.01502 D31 3.13541 -0.00001 0.00000 0.00510 0.00558 3.14100 D32 0.82589 0.00004 0.00000 -0.00686 -0.00762 0.81828 D33 -1.14984 0.00008 0.00000 0.00554 0.00539 -1.14444 D34 0.69347 0.00140 0.00000 -0.01041 -0.01036 0.68311 D35 -1.42863 0.00054 0.00000 -0.00774 -0.00742 -1.43606 D36 2.84348 0.00047 0.00000 -0.00468 -0.00443 2.83905 D37 -3.03061 0.00048 0.00000 -0.01526 -0.01557 -3.04618 D38 1.13047 -0.00037 0.00000 -0.01259 -0.01263 1.11784 D39 -0.88060 -0.00045 0.00000 -0.00954 -0.00964 -0.89024 D40 -1.16913 0.00170 0.00000 -0.02898 -0.02950 -1.19862 D41 2.99196 0.00084 0.00000 -0.02631 -0.02656 2.96540 D42 0.98088 0.00077 0.00000 -0.02326 -0.02356 0.95732 D43 -0.71539 -0.00134 0.00000 0.02060 0.02045 -0.69494 D44 2.52447 -0.00036 0.00000 0.04682 0.04649 2.57096 D45 3.03240 -0.00046 0.00000 0.02922 0.02946 3.06185 D46 -0.01093 0.00052 0.00000 0.05544 0.05550 0.04457 D47 1.18039 -0.00165 0.00000 0.03794 0.03849 1.21888 D48 -1.86293 -0.00067 0.00000 0.06416 0.06453 -1.79840 D49 -2.88406 0.00023 0.00000 0.01803 0.01744 -2.86662 D50 1.08990 0.00026 0.00000 0.00819 0.00803 1.09793 D51 -0.91265 0.00024 0.00000 0.00490 0.00436 -0.90829 D52 1.29766 -0.00057 0.00000 0.00413 0.00423 1.30190 D53 -1.01156 -0.00055 0.00000 -0.00571 -0.00518 -1.01674 D54 -3.01410 -0.00057 0.00000 -0.00900 -0.00885 -3.02295 D55 -0.82138 -0.00007 0.00000 0.00483 0.00464 -0.81674 D56 -3.13061 -0.00005 0.00000 -0.00501 -0.00477 -3.13538 D57 1.15003 -0.00007 0.00000 -0.00829 -0.00844 1.14159 D58 0.01888 0.00017 0.00000 0.02302 0.02270 0.04158 D59 3.05937 -0.00086 0.00000 -0.00294 -0.00282 3.05655 D60 -3.02318 0.00107 0.00000 0.04303 0.04260 -2.98059 D61 0.01731 0.00005 0.00000 0.01708 0.01708 0.03439 D62 -0.00234 0.00000 0.00000 0.00070 0.00064 -0.00170 D63 1.90224 0.00027 0.00000 -0.11142 -0.11350 1.78874 D64 -1.94129 -0.00034 0.00000 0.02684 0.02705 -1.91425 D65 -2.01089 -0.00079 0.00000 -0.00055 -0.00012 -2.01102 D66 -0.10631 -0.00052 0.00000 -0.11267 -0.11427 -0.22057 D67 2.33334 -0.00113 0.00000 0.02559 0.02629 2.35962 D68 1.96559 0.00046 0.00000 0.00326 0.00326 1.96885 D69 -2.41301 0.00074 0.00000 -0.10886 -0.11089 -2.52390 D70 0.02664 0.00012 0.00000 0.02940 0.02966 0.05630 D71 1.89910 0.00141 0.00000 0.00977 0.00927 1.90837 D72 -2.57138 0.00096 0.00000 -0.01539 -0.01585 -2.58724 D73 -0.12186 -0.00040 0.00000 -0.01184 -0.01188 -0.13374 D74 -1.88383 -0.00183 0.00000 -0.00585 -0.00541 -1.88924 D75 0.07885 0.00019 0.00000 -0.03540 -0.03561 0.04324 D76 2.64894 -0.00051 0.00000 0.09356 0.09182 2.74076 D77 0.16876 0.00059 0.00000 -0.00998 -0.00996 0.15879 D78 2.18990 0.00014 0.00000 -0.00832 -0.00842 2.18149 D79 -1.87957 0.00007 0.00000 -0.00427 -0.00424 -1.88381 D80 -0.15222 -0.00047 0.00000 0.02802 0.02780 -0.12442 D81 -2.17508 -0.00007 0.00000 0.02469 0.02465 -2.15042 D82 1.90053 0.00004 0.00000 0.02657 0.02642 1.92694 Item Value Threshold Converged? Maximum Force 0.039391 0.000450 NO RMS Force 0.004458 0.000300 NO Maximum Displacement 0.140191 0.001800 NO RMS Displacement 0.029222 0.001200 NO Predicted change in Energy= 4.962950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109028 -0.020153 0.011358 2 6 0 -0.699149 0.568701 -1.304938 3 6 0 -0.900866 -2.133248 -1.388421 4 6 0 -1.166083 -1.561132 -0.011958 5 1 0 -0.382766 0.312327 0.783515 6 1 0 -2.089505 0.397214 0.319773 7 1 0 -0.411586 -1.971097 0.689806 8 1 0 -2.147598 -1.920175 0.356259 9 6 0 0.183621 -0.129284 -2.150666 10 1 0 0.825337 0.415081 -2.839367 11 6 0 0.109447 -1.504534 -2.182691 12 1 0 0.706711 -2.093791 -2.868713 13 1 0 -1.027197 -3.216658 -1.456545 14 1 0 -0.854318 1.633383 -1.422013 15 6 0 -2.474834 -1.586847 -2.385509 16 1 0 -2.336024 -2.265237 -3.216980 17 6 0 -2.547327 -0.159300 -2.456104 18 1 0 -2.314838 0.523372 -3.242954 19 8 0 -3.567962 -2.029788 -1.582559 20 8 0 -3.602721 0.295136 -1.665366 21 6 0 -4.201169 -0.861225 -1.014031 22 1 0 -5.266227 -0.884865 -1.278867 23 1 0 -3.973776 -0.812592 0.059165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499128 0.000000 3 C 2.543204 2.710754 0.000000 4 C 1.542212 2.534959 1.514037 0.000000 5 H 1.110957 2.127783 3.311582 2.180875 0.000000 6 H 1.109347 2.145270 3.276283 2.190405 1.770656 7 H 2.180115 3.242264 2.141195 1.108968 2.285529 8 H 2.192640 3.324468 2.154913 1.108092 2.877716 9 C 2.521349 1.407737 2.402707 2.906194 3.020800 10 H 3.472438 2.168439 3.402793 3.983141 3.820386 11 C 2.915805 2.392192 1.430692 2.518385 3.513067 12 H 3.986439 3.392743 2.185664 3.457186 4.507232 13 H 3.518392 3.802571 1.092876 2.201565 4.229291 14 H 2.203091 1.082281 3.767068 3.505764 2.613791 15 C 3.172528 2.994509 1.941678 2.710579 4.245743 16 H 4.119234 3.790313 2.328245 3.483775 5.144222 17 C 2.859447 2.295851 2.783389 3.137965 3.924652 18 H 3.512825 2.523571 3.535001 4.012995 4.471006 19 O 3.553246 3.880632 2.676152 2.907825 4.607525 20 O 3.021476 2.938618 3.643317 3.480904 4.045420 21 C 3.364544 3.793871 3.556713 3.271966 4.380479 22 H 4.437873 4.792884 4.541677 4.344373 5.434601 23 H 2.972714 3.806827 3.644505 2.906633 3.832164 6 7 8 9 10 6 H 0.000000 7 H 2.925959 0.000000 8 H 2.318404 1.768498 0.000000 9 C 3.398142 3.437271 3.863489 0.000000 10 H 4.298463 4.436089 4.950130 1.087401 0.000000 11 C 3.835930 2.956416 3.422467 1.377621 2.151428 12 H 4.918372 3.732118 4.310183 2.156039 2.511847 13 H 4.164598 2.556800 2.494480 3.388180 4.305067 14 H 2.467310 4.200961 4.178827 2.171462 2.512845 15 C 3.376912 3.723199 2.781274 3.040893 3.886494 16 H 4.433739 4.364969 3.594803 3.471013 4.161838 17 C 2.867892 4.211978 3.342133 2.748140 3.442625 18 H 3.572074 5.031038 4.353530 2.803810 3.167855 19 O 3.419801 3.889704 2.405922 4.243705 5.182472 20 O 2.498203 4.567931 3.333459 3.840837 4.582614 21 C 2.796753 4.300676 2.686303 4.588470 5.497869 22 H 3.780336 5.350057 3.670333 5.570618 6.421228 23 H 2.254335 3.798558 2.156370 4.757543 5.739351 11 12 13 14 15 11 C 0.000000 12 H 1.083778 0.000000 13 H 2.179591 2.502296 0.000000 14 H 3.369569 4.292037 4.853244 0.000000 15 C 2.593535 3.257715 2.369580 3.731525 0.000000 16 H 2.762019 3.067396 2.391099 4.540550 1.082046 17 C 2.990461 3.808053 3.557717 2.673824 1.431129 18 H 3.333724 4.014892 4.340172 2.584776 2.283382 19 O 3.762896 4.464428 2.807138 4.561629 1.426833 20 O 4.157719 5.072102 4.360003 3.066569 2.309241 21 C 4.512319 5.389466 3.977182 4.194154 2.321144 22 H 5.486234 6.298024 4.841302 5.082028 3.083717 23 H 4.709290 5.667531 4.093805 4.231749 2.970308 16 17 18 19 20 16 H 0.000000 17 C 2.249123 0.000000 18 H 2.788810 1.067344 0.000000 19 O 2.060204 2.302933 3.293304 0.000000 20 O 3.250775 1.394860 2.049272 2.326657 0.000000 21 C 3.209828 2.303793 3.231632 1.445584 1.455866 22 H 3.774626 3.050369 3.814638 2.070551 2.075822 23 H 3.940246 2.964477 3.929486 2.083629 2.082966 21 22 23 21 C 0.000000 22 H 1.097746 0.000000 23 H 1.098099 1.861714 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 -0.793085 -0.937320 1.346328 2 6 0 -1.243737 -1.341744 -0.025072 3 6 0 -0.900100 1.336626 0.212485 4 6 0 -0.654818 0.590281 1.506747 5 1 0 -1.529890 -1.322325 2.083292 6 1 0 0.166320 -1.438728 1.588779 7 1 0 -1.381110 0.951261 2.263056 8 1 0 0.347138 0.851369 1.901441 9 6 0 -2.094912 -0.502574 -0.768723 10 1 0 -2.769842 -0.926384 -1.508517 11 6 0 -1.948382 0.860886 -0.637019 12 1 0 -2.518966 1.558344 -1.239149 13 1 0 -0.717198 2.412404 0.272703 14 1 0 -1.145991 -2.391204 -0.270858 15 6 0 0.634984 0.833636 -0.864841 16 1 0 0.525780 1.613309 -1.607140 17 6 0 0.631348 -0.576897 -1.106737 18 1 0 0.356984 -1.147126 -1.966264 19 8 0 1.756206 1.119886 -0.030110 20 8 0 1.667349 -1.176900 -0.390963 21 6 0 2.331141 -0.139629 0.385566 22 1 0 3.393870 -0.139266 0.110515 23 1 0 2.109839 -0.305135 1.448324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8956408 1.0931562 1.0235584 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 383.0589339358 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999313 -0.034771 -0.001493 0.012723 Ang= -4.25 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) = -0.657780185514E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.000218727 -0.000175035 0.001544282 2 6 -0.021329016 -0.008352515 -0.014802189 3 6 -0.022419787 0.008948190 -0.016360100 4 6 0.001436612 -0.000130582 0.000894846 5 1 -0.000334004 -0.000079398 0.000183843 6 1 -0.000040493 0.000120132 -0.000187301 7 1 0.000147768 0.000016113 -0.000193517 8 1 0.000216196 -0.000054001 0.000426471 9 6 0.000653771 0.003759938 0.000122811 10 1 -0.000224609 0.000124790 -0.000036789 11 6 0.001195102 -0.005250329 0.001990355 12 1 -0.000291799 -0.000068211 -0.000005064 13 1 0.001314828 -0.000437632 0.000816510 14 1 0.000958101 0.001362297 0.000548405 15 6 0.023080422 -0.008436082 0.014420289 16 1 -0.002092432 0.000413186 -0.001253891 17 6 0.018323333 0.007017252 0.012356173 18 1 0.001703889 0.000617755 -0.000647155 19 8 -0.000461292 -0.000105601 -0.000416279 20 8 -0.001343053 0.000604098 0.001011009 21 6 -0.000497461 0.000048964 -0.000387889 22 1 -0.000059824 0.000013978 -0.000127474 23 1 -0.000154979 0.000042691 0.000102657 ------------------------------------------------------------------- Cartesian Forces: Max 0.023080422 RMS 0.006612141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023660702 RMS 0.002729846 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 --- -0.06445 0.00214 0.00278 0.00316 0.00405 Eigenvalues --- 0.01076 0.01248 0.01554 0.01704 0.02066 Eigenvalues --- 0.02339 0.02369 0.02651 0.02987 0.03122 Eigenvalues --- 0.03247 0.03506 0.03739 0.04193 0.04246 Eigenvalues --- 0.04332 0.05291 0.05681 0.05983 0.06470 Eigenvalues --- 0.06671 0.06749 0.06997 0.07053 0.07568 Eigenvalues --- 0.08016 0.08591 0.08988 0.09090 0.10159 Eigenvalues --- 0.10195 0.10441 0.12152 0.14630 0.19467 Eigenvalues --- 0.23627 0.24108 0.24344 0.25120 0.25220 Eigenvalues --- 0.25238 0.26006 0.26233 0.26387 0.26680 Eigenvalues --- 0.26895 0.27493 0.28811 0.31559 0.32104 Eigenvalues --- 0.32266 0.33312 0.33819 0.35146 0.37635 Eigenvalues --- 0.43373 0.46732 0.60849 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D76 D19 1 0.61619 0.51601 -0.17112 0.13614 -0.13380 D63 R18 D67 D20 D1 1 -0.13373 -0.13108 0.12594 -0.12522 0.12274 RFO step: Lambda0=1.063121082D-02 Lambda=-6.13278150D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.03238758 RMS(Int)= 0.00260782 Iteration 2 RMS(Cart)= 0.00363985 RMS(Int)= 0.00112929 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00112928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83294 0.00097 0.00000 -0.00181 -0.00126 2.83168 R2 2.91436 -0.00047 0.00000 -0.00297 -0.00287 2.91149 R3 2.09941 -0.00011 0.00000 0.00107 0.00107 2.10047 R4 2.09636 0.00003 0.00000 0.00056 0.00056 2.09692 R5 2.66024 -0.00051 0.00000 -0.04871 -0.04857 2.61167 R6 2.04521 0.00114 0.00000 0.00426 0.00426 2.04948 R7 4.33853 -0.02366 0.00000 0.22203 0.22088 4.55941 R8 2.86112 0.00074 0.00000 0.00535 0.00491 2.86603 R9 2.70362 -0.00162 0.00000 -0.03552 -0.03472 2.66890 R10 2.06524 0.00023 0.00000 0.00652 0.00652 2.07176 R11 3.66924 -0.02330 0.00000 -0.04224 -0.04168 3.62756 R12 2.09565 -0.00003 0.00000 0.00099 0.00099 2.09663 R13 2.09399 -0.00003 0.00000 -0.00115 -0.00115 2.09284 R14 2.05489 -0.00005 0.00000 0.00218 0.00218 2.05707 R15 2.60333 0.00255 0.00000 0.03609 0.03704 2.64036 R16 2.04804 -0.00012 0.00000 -0.00155 -0.00155 2.04649 R17 2.04477 0.00044 0.00000 0.00402 0.00402 2.04879 R18 2.70444 0.00276 0.00000 -0.03868 -0.03890 2.66554 R19 2.69632 0.00039 0.00000 0.01030 0.01028 2.70661 R20 2.01699 0.00124 0.00000 -0.00316 -0.00316 2.01383 R21 2.63590 0.00171 0.00000 -0.01083 -0.01042 2.62549 R22 2.73176 0.00042 0.00000 -0.00126 -0.00187 2.72989 R23 2.75119 0.00008 0.00000 0.00776 0.00733 2.75852 R24 2.07444 0.00009 0.00000 0.00019 0.00019 2.07463 R25 2.07511 0.00007 0.00000 0.00000 0.00000 2.07511 A1 1.97069 -0.00055 0.00000 0.00499 0.00530 1.97600 A2 1.89018 0.00024 0.00000 -0.00497 -0.00493 1.88525 A3 1.91556 0.00014 0.00000 0.00091 0.00064 1.91621 A4 1.91105 0.00049 0.00000 -0.00309 -0.00327 1.90778 A5 1.92563 -0.00015 0.00000 0.00341 0.00339 1.92902 A6 1.84622 -0.00013 0.00000 -0.00189 -0.00183 1.84439 A7 2.09925 0.00050 0.00000 0.03114 0.02741 2.12666 A8 2.02884 -0.00027 0.00000 -0.00784 -0.00964 2.01920 A9 1.66655 -0.00033 0.00000 -0.06067 -0.05955 1.60700 A10 2.10910 -0.00040 0.00000 0.01081 0.00988 2.11898 A11 1.61717 -0.00032 0.00000 -0.04999 -0.04918 1.56799 A12 1.71356 0.00121 0.00000 0.00613 0.00584 1.71940 A13 2.05146 0.00050 0.00000 0.00905 0.00791 2.05937 A14 1.99437 -0.00041 0.00000 -0.01482 -0.01436 1.98001 A15 1.79110 -0.00021 0.00000 0.00137 0.00197 1.79307 A16 2.07449 -0.00072 0.00000 0.00255 0.00292 2.07741 A17 1.73522 0.00011 0.00000 0.00858 0.00905 1.74427 A18 1.72466 0.00115 0.00000 -0.00485 -0.00556 1.71910 A19 1.96583 -0.00015 0.00000 0.00351 0.00281 1.96864 A20 1.91203 0.00058 0.00000 -0.00003 0.00005 1.91208 A21 1.92998 -0.00050 0.00000 0.00116 0.00144 1.93142 A22 1.89277 0.00000 0.00000 -0.00971 -0.00963 1.88313 A23 1.91222 0.00017 0.00000 0.00675 0.00708 1.91930 A24 1.84687 -0.00009 0.00000 -0.00229 -0.00237 1.84449 A25 2.09711 0.00016 0.00000 0.00844 0.00846 2.10557 A26 2.06595 -0.00063 0.00000 0.01181 0.01141 2.07737 A27 2.11391 0.00042 0.00000 -0.02303 -0.02294 2.09096 A28 2.05308 -0.00070 0.00000 0.00011 0.00024 2.05332 A29 2.09630 0.00014 0.00000 0.01149 0.01090 2.10720 A30 2.12682 0.00047 0.00000 -0.01677 -0.01720 2.10962 A31 1.68523 0.00025 0.00000 -0.01421 -0.01419 1.67104 A32 1.92527 0.00074 0.00000 0.01127 0.01036 1.93563 A33 1.81800 0.00055 0.00000 0.00171 0.00184 1.81984 A34 2.20679 -0.00050 0.00000 0.01010 0.01010 2.21688 A35 1.91355 -0.00010 0.00000 -0.00904 -0.00923 1.90433 A36 1.87403 -0.00058 0.00000 -0.00097 -0.00021 1.87382 A37 1.82429 0.00177 0.00000 -0.01363 -0.01358 1.81071 A38 1.56228 -0.00139 0.00000 -0.12794 -0.12424 1.43804 A39 1.79419 -0.00008 0.00000 -0.01712 -0.01661 1.77757 A40 2.29605 -0.00010 0.00000 0.05159 0.04367 2.33973 A41 1.91276 -0.00048 0.00000 0.01718 0.01548 1.92825 A42 1.95449 0.00042 0.00000 0.01765 0.01092 1.96541 A43 1.88174 0.00066 0.00000 -0.00311 -0.00346 1.87829 A44 1.88165 0.00012 0.00000 -0.00688 -0.00624 1.87541 A45 1.86091 0.00022 0.00000 -0.00085 -0.00158 1.85933 A46 1.88883 -0.00017 0.00000 0.00321 0.00319 1.89202 A47 1.90653 0.00014 0.00000 0.00132 0.00166 1.90819 A48 1.88388 -0.00029 0.00000 0.00091 0.00105 1.88493 A49 1.89330 0.00015 0.00000 -0.00539 -0.00521 1.88809 A50 2.02378 -0.00003 0.00000 0.00066 0.00064 2.02442 D1 -0.55129 -0.00069 0.00000 0.10087 0.10150 -0.44980 D2 2.90874 -0.00004 0.00000 -0.01527 -0.01489 2.89384 D3 1.12972 -0.00118 0.00000 0.01117 0.01047 1.14019 D4 1.56798 -0.00025 0.00000 0.09672 0.09733 1.66532 D5 -1.25517 0.00039 0.00000 -0.01942 -0.01906 -1.27423 D6 -3.03418 -0.00075 0.00000 0.00702 0.00631 -3.02788 D7 -2.70753 -0.00021 0.00000 0.09223 0.09279 -2.61473 D8 0.75251 0.00044 0.00000 -0.02392 -0.02360 0.72891 D9 -1.02651 -0.00070 0.00000 0.00252 0.00177 -1.02474 D10 -0.07841 -0.00016 0.00000 -0.05090 -0.05057 -0.12898 D11 2.02976 0.00015 0.00000 -0.06093 -0.06090 1.96886 D12 -2.22446 0.00010 0.00000 -0.06305 -0.06291 -2.28737 D13 -2.18584 -0.00044 0.00000 -0.04572 -0.04550 -2.23134 D14 -0.07767 -0.00014 0.00000 -0.05574 -0.05583 -0.13350 D15 1.95130 -0.00019 0.00000 -0.05787 -0.05785 1.89345 D16 2.07225 -0.00048 0.00000 -0.04358 -0.04331 2.02894 D17 -2.10277 -0.00017 0.00000 -0.05361 -0.05364 -2.15640 D18 -0.07380 -0.00022 0.00000 -0.05573 -0.05565 -0.12945 D19 -2.65720 0.00018 0.00000 -0.12072 -0.12162 -2.77882 D20 0.60264 0.00063 0.00000 -0.09281 -0.09357 0.50906 D21 0.15120 -0.00046 0.00000 -0.00236 -0.00193 0.14927 D22 -2.87215 -0.00001 0.00000 0.02555 0.02612 -2.84603 D23 1.91683 0.00070 0.00000 -0.02424 -0.02414 1.89269 D24 -1.10652 0.00115 0.00000 0.00367 0.00391 -1.10261 D25 -1.09047 -0.00017 0.00000 -0.01301 -0.01313 -1.10360 D26 2.87000 0.00001 0.00000 -0.02012 -0.02208 2.84791 D27 0.90728 -0.00007 0.00000 -0.00583 -0.00734 0.89994 D28 1.01728 0.00025 0.00000 0.00475 0.00607 1.02335 D29 -1.30544 0.00043 0.00000 -0.00235 -0.00288 -1.30832 D30 3.01502 0.00035 0.00000 0.01194 0.01187 3.02689 D31 3.14100 -0.00004 0.00000 0.00679 0.00766 -3.13453 D32 0.81828 0.00014 0.00000 -0.00031 -0.00129 0.81698 D33 -1.14444 0.00005 0.00000 0.01397 0.01346 -1.13099 D34 0.68311 0.00136 0.00000 -0.00472 -0.00465 0.67846 D35 -1.43606 0.00073 0.00000 -0.00022 0.00013 -1.43593 D36 2.83905 0.00074 0.00000 0.00422 0.00449 2.84354 D37 -3.04618 0.00010 0.00000 -0.00926 -0.00954 -3.05572 D38 1.11784 -0.00054 0.00000 -0.00476 -0.00476 1.11308 D39 -0.89024 -0.00053 0.00000 -0.00032 -0.00040 -0.89064 D40 -1.19862 0.00117 0.00000 -0.01948 -0.02002 -1.21864 D41 2.96540 0.00053 0.00000 -0.01499 -0.01524 2.95015 D42 0.95732 0.00054 0.00000 -0.01055 -0.01088 0.94644 D43 -0.69494 -0.00122 0.00000 0.01869 0.01859 -0.67635 D44 2.57096 -0.00044 0.00000 0.06581 0.06566 2.63662 D45 3.06185 -0.00002 0.00000 0.02922 0.02950 3.09136 D46 0.04457 0.00075 0.00000 0.07634 0.07657 0.12114 D47 1.21888 -0.00122 0.00000 0.02885 0.02952 1.24841 D48 -1.79840 -0.00045 0.00000 0.07597 0.07659 -1.72181 D49 -2.86662 -0.00007 0.00000 0.01664 0.01604 -2.85058 D50 1.09793 -0.00001 0.00000 0.00780 0.00769 1.10562 D51 -0.90829 0.00004 0.00000 0.00294 0.00223 -0.90606 D52 1.30190 -0.00058 0.00000 0.00334 0.00349 1.30539 D53 -1.01674 -0.00052 0.00000 -0.00550 -0.00486 -1.02159 D54 -3.02295 -0.00048 0.00000 -0.01036 -0.01032 -3.03327 D55 -0.81674 -0.00018 0.00000 -0.00036 -0.00051 -0.81725 D56 -3.13538 -0.00012 0.00000 -0.00921 -0.00886 3.13895 D57 1.14159 -0.00008 0.00000 -0.01407 -0.01432 1.12727 D58 0.04158 0.00032 0.00000 0.03224 0.03197 0.07354 D59 3.05655 -0.00050 0.00000 -0.01359 -0.01303 3.04351 D60 -2.98059 0.00080 0.00000 0.05818 0.05758 -2.92300 D61 0.03439 -0.00002 0.00000 0.01235 0.01258 0.04696 D62 -0.00170 -0.00003 0.00000 0.00040 0.00015 -0.00155 D63 1.78874 -0.00034 0.00000 -0.16982 -0.17239 1.61635 D64 -1.91425 -0.00058 0.00000 0.01934 0.01935 -1.89490 D65 -2.01102 -0.00076 0.00000 0.00228 0.00284 -2.00818 D66 -0.22057 -0.00107 0.00000 -0.16794 -0.16970 -0.39028 D67 2.35962 -0.00130 0.00000 0.02122 0.02203 2.38165 D68 1.96885 0.00068 0.00000 0.00748 0.00739 1.97624 D69 -2.52390 0.00036 0.00000 -0.16273 -0.16515 -2.68904 D70 0.05630 0.00013 0.00000 0.02643 0.02659 0.08289 D71 1.90837 0.00059 0.00000 0.01809 0.01750 1.92587 D72 -2.58724 0.00107 0.00000 -0.00006 -0.00057 -2.58781 D73 -0.13374 -0.00026 0.00000 0.00487 0.00490 -0.12883 D74 -1.88924 -0.00176 0.00000 -0.03005 -0.02956 -1.91881 D75 0.04324 0.00002 0.00000 -0.04691 -0.04696 -0.00372 D76 2.74076 -0.00028 0.00000 0.11456 0.11200 2.85276 D77 0.15879 0.00035 0.00000 -0.03315 -0.03310 0.12569 D78 2.18149 0.00005 0.00000 -0.03094 -0.03111 2.15037 D79 -1.88381 -0.00002 0.00000 -0.02702 -0.02697 -1.91078 D80 -0.12442 -0.00018 0.00000 0.04892 0.04853 -0.07589 D81 -2.15042 0.00005 0.00000 0.04518 0.04511 -2.10532 D82 1.92694 0.00018 0.00000 0.04727 0.04699 1.97393 Item Value Threshold Converged? Maximum Force 0.023661 0.000450 NO RMS Force 0.002730 0.000300 NO Maximum Displacement 0.146165 0.001800 NO RMS Displacement 0.033129 0.001200 NO Predicted change in Energy= 2.258672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102559 -0.007246 0.013088 2 6 0 -0.621802 0.589172 -1.274760 3 6 0 -0.906504 -2.118055 -1.397781 4 6 0 -1.169576 -1.546168 -0.017953 5 1 0 -0.409724 0.314231 0.820625 6 1 0 -2.091578 0.419962 0.278877 7 1 0 -0.411000 -1.964952 0.674975 8 1 0 -2.148193 -1.902381 0.358794 9 6 0 0.188857 -0.113452 -2.146068 10 1 0 0.795078 0.409427 -2.883665 11 6 0 0.090109 -1.506491 -2.189863 12 1 0 0.643877 -2.080062 -2.922769 13 1 0 -1.035493 -3.205458 -1.451157 14 1 0 -0.782457 1.655765 -1.387848 15 6 0 -2.473491 -1.598129 -2.377161 16 1 0 -2.326882 -2.295226 -3.194468 17 6 0 -2.568682 -0.193585 -2.465662 18 1 0 -2.246136 0.527396 -3.181070 19 8 0 -3.563392 -2.050065 -1.565200 20 8 0 -3.601484 0.275171 -1.663244 21 6 0 -4.216560 -0.882272 -1.020700 22 1 0 -5.274703 -0.909507 -1.312003 23 1 0 -4.015564 -0.822783 0.057208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498463 0.000000 3 C 2.546468 2.724934 0.000000 4 C 1.540693 2.537577 1.516637 0.000000 5 H 1.111523 2.123960 3.329283 2.177538 0.000000 6 H 1.109644 2.145381 3.264523 2.191771 1.770114 7 H 2.179211 3.220163 2.136652 1.109490 2.283832 8 H 2.191894 3.347567 2.161912 1.107482 2.854633 9 C 2.518132 1.382037 2.403785 2.902911 3.056547 10 H 3.487954 2.151380 3.389896 3.987045 3.896457 11 C 2.919449 2.395002 1.412319 2.511091 3.553575 12 H 3.995730 3.382704 2.175020 3.465777 4.566805 13 H 3.518106 3.821187 1.096327 2.196655 4.235656 14 H 2.197883 1.084537 3.775871 3.504118 2.610746 15 C 3.181769 3.070558 1.919624 2.696063 4.259353 16 H 4.125801 3.861649 2.297161 3.462758 5.158074 17 C 2.885904 2.412737 2.758041 3.127021 3.964676 18 H 3.434567 2.505253 3.460223 3.932423 4.408107 19 O 3.566483 3.962686 2.663026 2.894519 4.607350 20 O 3.022329 3.021261 3.613989 3.455203 4.044559 21 C 3.395790 3.892554 3.553283 3.275724 4.394780 22 H 4.469533 4.888447 4.533112 4.351088 5.451023 23 H 3.025334 3.909651 3.668920 2.937445 3.857160 6 7 8 9 10 6 H 0.000000 7 H 2.944325 0.000000 8 H 2.324407 1.766841 0.000000 9 C 3.371242 3.427268 3.864765 0.000000 10 H 4.281889 4.444797 4.951853 1.088557 0.000000 11 C 3.816498 2.944248 3.415023 1.397221 2.156173 12 H 4.897282 3.750970 4.312294 2.162837 2.494383 13 H 4.153552 2.539544 2.492395 3.397416 4.297727 14 H 2.453361 4.183635 4.192421 2.156033 2.505882 15 C 3.357542 3.701886 2.771974 3.057084 3.869156 16 H 4.414945 4.330390 3.579376 3.491164 4.142268 17 C 2.852466 4.202016 3.327815 2.777154 3.442852 18 H 3.465063 4.944553 4.294653 2.722334 3.057997 19 O 3.415829 3.868230 2.392980 4.262306 5.175298 20 O 2.464267 4.545834 3.307934 3.840681 4.564779 21 C 2.810740 4.304625 2.687335 4.611425 5.500513 22 H 3.798772 5.358886 3.681363 5.583892 6.407179 23 H 2.301146 3.831328 2.177972 4.799451 5.771426 11 12 13 14 15 11 C 0.000000 12 H 1.082956 0.000000 13 H 2.167754 2.500488 0.000000 14 H 3.377049 4.283318 4.868215 0.000000 15 C 2.572066 3.201238 2.347089 3.798179 0.000000 16 H 2.733712 2.990907 2.352731 4.610798 1.084172 17 C 2.978079 3.753435 3.528635 2.787899 1.410545 18 H 3.252265 3.900991 4.288642 2.575115 2.283816 19 O 3.746165 4.420974 2.781764 4.636618 1.432275 20 O 4.132736 5.015637 4.329442 3.150999 2.300283 21 C 4.505995 5.355037 3.962534 4.285965 2.321795 22 H 5.468843 6.244546 4.823034 5.173649 3.074988 23 H 4.730047 5.671984 4.102820 4.322542 2.984176 16 17 18 19 20 16 H 0.000000 17 C 2.237525 0.000000 18 H 2.823808 1.065672 0.000000 19 O 2.059994 2.290589 3.315042 0.000000 20 O 3.252107 1.389348 2.050459 2.327614 0.000000 21 C 3.208207 2.297326 3.246064 1.444593 1.459745 22 H 3.762119 3.027544 3.838009 2.072092 2.080022 23 H 3.948815 2.975606 3.929415 2.083960 2.082528 21 22 23 21 C 0.000000 22 H 1.097846 0.000000 23 H 1.098100 1.862174 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 -0.819202 -1.016239 1.283698 2 6 0 -1.354132 -1.327916 -0.080889 3 6 0 -0.859263 1.326428 0.286296 4 6 0 -0.632151 0.492656 1.532664 5 1 0 -1.529430 -1.427169 2.033496 6 1 0 0.135172 -1.558580 1.446013 7 1 0 -1.350774 0.833260 2.306317 8 1 0 0.373946 0.698543 1.947266 9 6 0 -2.113359 -0.417954 -0.791923 10 1 0 -2.763773 -0.749104 -1.599547 11 6 0 -1.906184 0.947905 -0.582795 12 1 0 -2.418451 1.686533 -1.186785 13 1 0 -0.645930 2.392210 0.429578 14 1 0 -1.278248 -2.364653 -0.390143 15 6 0 0.655356 0.878126 -0.804534 16 1 0 0.558069 1.722508 -1.477574 17 6 0 0.639698 -0.489391 -1.149917 18 1 0 0.256729 -1.040237 -1.977904 19 8 0 1.782920 1.089491 0.052984 20 8 0 1.638206 -1.174304 -0.468623 21 6 0 2.346456 -0.204447 0.361206 22 1 0 3.401428 -0.204333 0.057398 23 1 0 2.148937 -0.445473 1.414162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8985638 1.0876789 1.0176379 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 382.9621273516 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.032754 -0.000848 0.011432 Ang= -3.98 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) = -0.411558329301E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.000428592 0.000185188 0.001505761 2 6 -0.009620654 -0.001648044 -0.005152902 3 6 -0.002649255 0.001680882 -0.003782104 4 6 0.000602391 0.000024412 0.000147925 5 1 -0.000381229 0.000099074 0.000159258 6 1 -0.000132878 -0.000155393 -0.000324064 7 1 0.000237237 0.000078426 -0.000204066 8 1 0.000132353 -0.000046410 0.000185261 9 6 0.001611994 0.003495594 -0.001517317 10 1 0.000204253 0.000014008 0.000222481 11 6 -0.000242555 -0.005613856 0.001369547 12 1 0.000155066 -0.000129890 0.000147710 13 1 0.000363020 0.000067708 0.000143788 14 1 0.001882942 0.001078579 0.001037731 15 6 0.003433039 -0.002586528 0.002480821 16 1 -0.000963697 0.000065217 -0.000261175 17 6 0.004801328 0.002103875 0.003138685 18 1 0.001990780 0.000713473 -0.000138452 19 8 0.000564015 -0.000299135 -0.000401439 20 8 -0.001895762 0.000425400 0.001356545 21 6 -0.000354319 0.000448955 -0.000042445 22 1 -0.000017155 0.000033580 -0.000098648 23 1 -0.000149506 -0.000035115 0.000027101 ------------------------------------------------------------------- Cartesian Forces: Max 0.009620654 RMS 0.002014433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006381264 RMS 0.000801015 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 --- -0.06561 0.00195 0.00292 0.00313 0.00848 Eigenvalues --- 0.01077 0.01248 0.01525 0.01792 0.02052 Eigenvalues --- 0.02313 0.02356 0.02629 0.02985 0.03121 Eigenvalues --- 0.03222 0.03489 0.03742 0.04127 0.04175 Eigenvalues --- 0.04313 0.05212 0.05680 0.05938 0.06479 Eigenvalues --- 0.06651 0.06754 0.06962 0.07048 0.07550 Eigenvalues --- 0.07980 0.08590 0.08987 0.09082 0.10115 Eigenvalues --- 0.10162 0.10406 0.12086 0.14572 0.19391 Eigenvalues --- 0.23621 0.24093 0.24335 0.25119 0.25220 Eigenvalues --- 0.25238 0.26001 0.26232 0.26386 0.26670 Eigenvalues --- 0.26893 0.27490 0.28794 0.31545 0.32097 Eigenvalues --- 0.32242 0.33278 0.33780 0.35108 0.37613 Eigenvalues --- 0.43351 0.46716 0.60873 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D63 D76 1 -0.58972 -0.53817 0.18312 0.14590 -0.13387 D19 D67 R18 D20 D1 1 0.13361 -0.13006 0.12959 0.12663 -0.12373 RFO step: Lambda0=5.646874964D-04 Lambda=-1.49893982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04111509 RMS(Int)= 0.00093877 Iteration 2 RMS(Cart)= 0.00111304 RMS(Int)= 0.00020821 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00020821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83168 0.00083 0.00000 0.00545 0.00535 2.83703 R2 2.91149 0.00032 0.00000 -0.00298 -0.00266 2.90882 R3 2.10047 -0.00009 0.00000 -0.00299 -0.00299 2.09748 R4 2.09692 -0.00002 0.00000 0.00203 0.00203 2.09895 R5 2.61167 0.00177 0.00000 0.00050 0.00043 2.61210 R6 2.04948 0.00067 0.00000 0.00667 0.00667 2.05615 R7 4.55941 -0.00638 0.00000 -0.08316 -0.08326 4.47615 R8 2.86603 0.00044 0.00000 -0.00203 -0.00169 2.86434 R9 2.66890 -0.00143 0.00000 -0.02036 -0.02034 2.64856 R10 2.07176 -0.00012 0.00000 -0.00314 -0.00314 2.06861 R11 3.62756 -0.00313 0.00000 0.11557 0.11551 3.74308 R12 2.09663 0.00001 0.00000 0.00177 0.00177 2.09840 R13 2.09284 -0.00004 0.00000 -0.00093 -0.00093 2.09190 R14 2.05707 -0.00003 0.00000 -0.00137 -0.00137 2.05570 R15 2.64036 0.00390 0.00000 0.01514 0.01509 2.65545 R16 2.04649 0.00005 0.00000 0.00051 0.00051 2.04700 R17 2.04879 0.00002 0.00000 -0.00455 -0.00455 2.04424 R18 2.66554 0.00197 0.00000 -0.00676 -0.00684 2.65871 R19 2.70661 -0.00025 0.00000 -0.00948 -0.00955 2.69706 R20 2.01383 0.00118 0.00000 0.00604 0.00604 2.01987 R21 2.62549 0.00217 0.00000 0.00958 0.00976 2.63525 R22 2.72989 0.00070 0.00000 0.00308 0.00286 2.73275 R23 2.75852 -0.00007 0.00000 -0.00072 -0.00077 2.75775 R24 2.07463 0.00004 0.00000 0.00105 0.00105 2.07568 R25 2.07511 0.00000 0.00000 -0.00089 -0.00089 2.07422 A1 1.97600 -0.00018 0.00000 -0.00432 -0.00498 1.97102 A2 1.88525 0.00026 0.00000 0.01191 0.01212 1.89737 A3 1.91621 -0.00010 0.00000 -0.00906 -0.00890 1.90730 A4 1.90778 0.00000 0.00000 0.00611 0.00624 1.91402 A5 1.92902 0.00007 0.00000 -0.00055 -0.00038 1.92863 A6 1.84439 -0.00004 0.00000 -0.00362 -0.00367 1.84072 A7 2.12666 -0.00019 0.00000 0.01098 0.01060 2.13726 A8 2.01920 0.00006 0.00000 -0.01083 -0.01050 2.00870 A9 1.60700 -0.00024 0.00000 -0.01023 -0.01054 1.59646 A10 2.11898 -0.00004 0.00000 -0.00663 -0.00712 2.11186 A11 1.56799 0.00036 0.00000 0.01071 0.01104 1.57903 A12 1.71940 0.00074 0.00000 0.03207 0.03209 1.75149 A13 2.05937 0.00027 0.00000 0.00772 0.00730 2.06667 A14 1.98001 0.00006 0.00000 0.00265 0.00255 1.98256 A15 1.79307 -0.00074 0.00000 -0.02051 -0.02057 1.77250 A16 2.07741 -0.00054 0.00000 0.01127 0.01104 2.08845 A17 1.74427 0.00050 0.00000 -0.01331 -0.01311 1.73117 A18 1.71910 0.00056 0.00000 -0.00230 -0.00231 1.71679 A19 1.96864 0.00062 0.00000 0.00057 0.00045 1.96908 A20 1.91208 0.00011 0.00000 0.00157 0.00157 1.91365 A21 1.93142 -0.00048 0.00000 -0.00292 -0.00287 1.92854 A22 1.88313 -0.00034 0.00000 -0.00962 -0.00960 1.87353 A23 1.91930 -0.00006 0.00000 0.00735 0.00741 1.92671 A24 1.84449 0.00012 0.00000 0.00301 0.00301 1.84751 A25 2.10557 0.00029 0.00000 0.00213 0.00211 2.10768 A26 2.07737 -0.00064 0.00000 0.00021 0.00020 2.07756 A27 2.09096 0.00037 0.00000 -0.00397 -0.00399 2.08697 A28 2.05332 -0.00027 0.00000 -0.00332 -0.00326 2.05006 A29 2.10720 0.00009 0.00000 0.00823 0.00808 2.11528 A30 2.10962 0.00015 0.00000 -0.00807 -0.00817 2.10145 A31 1.67104 0.00019 0.00000 -0.01973 -0.01939 1.65165 A32 1.93563 -0.00042 0.00000 -0.01408 -0.01421 1.92142 A33 1.81984 0.00061 0.00000 -0.00688 -0.00669 1.81315 A34 2.21688 0.00020 0.00000 0.02040 0.02029 2.23718 A35 1.90433 -0.00021 0.00000 0.00254 0.00215 1.90647 A36 1.87382 -0.00021 0.00000 0.00885 0.00835 1.88217 A37 1.81071 0.00116 0.00000 0.01737 0.01698 1.82770 A38 1.43804 -0.00112 0.00000 -0.05509 -0.05492 1.38312 A39 1.77757 0.00007 0.00000 0.00161 0.00189 1.77946 A40 2.33973 -0.00001 0.00000 0.00203 0.00202 2.34175 A41 1.92825 -0.00047 0.00000 -0.00130 -0.00173 1.92652 A42 1.96541 0.00046 0.00000 0.01282 0.01239 1.97780 A43 1.87829 0.00059 0.00000 0.00164 0.00069 1.87898 A44 1.87541 -0.00011 0.00000 -0.00247 -0.00280 1.87261 A45 1.85933 0.00022 0.00000 0.00382 0.00311 1.86244 A46 1.89202 -0.00007 0.00000 0.00062 0.00081 1.89283 A47 1.90819 -0.00001 0.00000 -0.00349 -0.00336 1.90483 A48 1.88493 -0.00012 0.00000 -0.00113 -0.00094 1.88399 A49 1.88809 0.00003 0.00000 0.00132 0.00145 1.88955 A50 2.02442 -0.00003 0.00000 -0.00067 -0.00068 2.02374 D1 -0.44980 -0.00033 0.00000 0.05740 0.05744 -0.39236 D2 2.89384 0.00064 0.00000 0.09357 0.09358 2.98743 D3 1.14019 -0.00007 0.00000 0.06419 0.06433 1.20452 D4 1.66532 -0.00027 0.00000 0.07067 0.07063 1.73595 D5 -1.27423 0.00071 0.00000 0.10684 0.10677 -1.16745 D6 -3.02788 0.00000 0.00000 0.07746 0.07752 -2.95036 D7 -2.61473 -0.00022 0.00000 0.06813 0.06815 -2.54658 D8 0.72891 0.00076 0.00000 0.10431 0.10429 0.83320 D9 -1.02474 0.00005 0.00000 0.07492 0.07504 -0.94970 D10 -0.12898 0.00010 0.00000 -0.05178 -0.05175 -0.18073 D11 1.96886 0.00015 0.00000 -0.06252 -0.06253 1.90633 D12 -2.28737 0.00008 0.00000 -0.05962 -0.05961 -2.34698 D13 -2.23134 -0.00011 0.00000 -0.06838 -0.06830 -2.29964 D14 -0.13350 -0.00007 0.00000 -0.07912 -0.07908 -0.21258 D15 1.89345 -0.00013 0.00000 -0.07622 -0.07616 1.81729 D16 2.02894 -0.00011 0.00000 -0.06727 -0.06729 1.96165 D17 -2.15640 -0.00006 0.00000 -0.07801 -0.07807 -2.23447 D18 -0.12945 -0.00013 0.00000 -0.07511 -0.07515 -0.20460 D19 -2.77882 0.00038 0.00000 -0.03704 -0.03711 -2.81594 D20 0.50906 0.00024 0.00000 -0.02394 -0.02408 0.48498 D21 0.14927 -0.00064 0.00000 -0.07558 -0.07556 0.07371 D22 -2.84603 -0.00078 0.00000 -0.06248 -0.06253 -2.90856 D23 1.89269 0.00045 0.00000 -0.03190 -0.03189 1.86080 D24 -1.10261 0.00031 0.00000 -0.01881 -0.01885 -1.12146 D25 -1.10360 0.00007 0.00000 0.00049 0.00110 -1.10250 D26 2.84791 0.00026 0.00000 0.00916 0.00950 2.85742 D27 0.89994 -0.00001 0.00000 0.00565 0.00588 0.90582 D28 1.02335 -0.00011 0.00000 0.01172 0.01189 1.03524 D29 -1.30832 0.00007 0.00000 0.02039 0.02029 -1.28803 D30 3.02689 -0.00020 0.00000 0.01688 0.01667 3.04356 D31 -3.13453 -0.00003 0.00000 0.00973 0.01021 -3.12432 D32 0.81698 0.00016 0.00000 0.01840 0.01861 0.83559 D33 -1.13099 -0.00011 0.00000 0.01489 0.01499 -1.11600 D34 0.67846 0.00071 0.00000 0.02761 0.02759 0.70604 D35 -1.43593 0.00042 0.00000 0.03189 0.03189 -1.40404 D36 2.84354 0.00049 0.00000 0.02976 0.02977 2.87330 D37 -3.05572 0.00018 0.00000 0.06571 0.06569 -2.99003 D38 1.11308 -0.00011 0.00000 0.06999 0.06999 1.18307 D39 -0.89064 -0.00003 0.00000 0.06786 0.06787 -0.82277 D40 -1.21864 0.00047 0.00000 0.05353 0.05347 -1.16518 D41 2.95015 0.00018 0.00000 0.05780 0.05778 3.00793 D42 0.94644 0.00025 0.00000 0.05567 0.05565 1.00209 D43 -0.67635 -0.00035 0.00000 0.00960 0.00976 -0.66659 D44 2.63662 -0.00019 0.00000 0.03103 0.03121 2.66783 D45 3.09136 -0.00003 0.00000 -0.02763 -0.02769 3.06366 D46 0.12114 0.00013 0.00000 -0.00620 -0.00624 0.11490 D47 1.24841 -0.00082 0.00000 -0.02036 -0.02033 1.22808 D48 -1.72181 -0.00066 0.00000 0.00107 0.00113 -1.72068 D49 -2.85058 -0.00011 0.00000 0.01513 0.01519 -2.83539 D50 1.10562 -0.00026 0.00000 0.01028 0.00991 1.11553 D51 -0.90606 -0.00015 0.00000 0.01020 0.01023 -0.89583 D52 1.30539 -0.00033 0.00000 0.01888 0.01885 1.32424 D53 -1.02159 -0.00048 0.00000 0.01403 0.01357 -1.00802 D54 -3.03327 -0.00037 0.00000 0.01395 0.01389 -3.01938 D55 -0.81725 -0.00007 0.00000 0.01146 0.01156 -0.80569 D56 3.13895 -0.00021 0.00000 0.00661 0.00628 -3.13795 D57 1.12727 -0.00010 0.00000 0.00653 0.00660 1.13388 D58 0.07354 0.00007 0.00000 -0.01095 -0.01096 0.06259 D59 3.04351 -0.00010 0.00000 -0.03073 -0.03056 3.01296 D60 -2.92300 -0.00006 0.00000 0.00152 0.00140 -2.92160 D61 0.04696 -0.00023 0.00000 -0.01826 -0.01820 0.02877 D62 -0.00155 -0.00016 0.00000 -0.01764 -0.01749 -0.01904 D63 1.61635 -0.00062 0.00000 -0.07834 -0.07833 1.53803 D64 -1.89490 -0.00061 0.00000 -0.02723 -0.02710 -1.92200 D65 -2.00818 -0.00017 0.00000 0.00984 0.01009 -1.99809 D66 -0.39028 -0.00062 0.00000 -0.05086 -0.05075 -0.44103 D67 2.38165 -0.00062 0.00000 0.00025 0.00048 2.38213 D68 1.97624 0.00023 0.00000 -0.02803 -0.02803 1.94821 D69 -2.68904 -0.00022 0.00000 -0.08873 -0.08886 -2.77791 D70 0.08289 -0.00022 0.00000 -0.03762 -0.03764 0.04525 D71 1.92587 -0.00011 0.00000 0.05196 0.05174 1.97762 D72 -2.58781 0.00028 0.00000 0.02815 0.02829 -2.55952 D73 -0.12883 0.00017 0.00000 0.06739 0.06747 -0.06136 D74 -1.91881 -0.00102 0.00000 -0.02670 -0.02645 -1.94525 D75 -0.00372 0.00015 0.00000 -0.00685 -0.00704 -0.01076 D76 2.85276 0.00009 0.00000 0.03082 0.03104 2.88380 D77 0.12569 -0.00003 0.00000 -0.07122 -0.07130 0.05440 D78 2.15037 -0.00010 0.00000 -0.07026 -0.07039 2.07999 D79 -1.91078 -0.00019 0.00000 -0.07306 -0.07298 -1.98375 D80 -0.07589 0.00000 0.00000 0.04855 0.04862 -0.02727 D81 -2.10532 0.00003 0.00000 0.04644 0.04655 -2.05876 D82 1.97393 0.00012 0.00000 0.04715 0.04706 2.02100 Item Value Threshold Converged? Maximum Force 0.006381 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.166928 0.001800 NO RMS Displacement 0.041112 0.001200 NO Predicted change in Energy=-6.299248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132694 -0.024515 0.000679 2 6 0 -0.637364 0.572812 -1.284516 3 6 0 -0.863338 -2.139481 -1.388927 4 6 0 -1.126284 -1.563736 -0.011665 5 1 0 -0.498058 0.344986 0.832949 6 1 0 -2.153239 0.358570 0.213813 7 1 0 -0.327441 -1.939123 0.662115 8 1 0 -2.076491 -1.958611 0.396505 9 6 0 0.178753 -0.120355 -2.158658 10 1 0 0.762318 0.405892 -2.910917 11 6 0 0.102384 -1.522979 -2.196185 12 1 0 0.641534 -2.081346 -2.951782 13 1 0 -1.004041 -3.223628 -1.444741 14 1 0 -0.766616 1.649556 -1.372850 15 6 0 -2.493909 -1.586498 -2.368122 16 1 0 -2.357182 -2.295982 -3.173202 17 6 0 -2.557680 -0.183233 -2.447021 18 1 0 -2.180331 0.541947 -3.135642 19 8 0 -3.562304 -2.026334 -1.530248 20 8 0 -3.590381 0.301854 -1.645216 21 6 0 -4.237078 -0.850743 -1.026372 22 1 0 -5.281032 -0.876343 -1.366953 23 1 0 -4.087382 -0.787418 0.059154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501292 0.000000 3 C 2.544924 2.723693 0.000000 4 C 1.539283 2.534566 1.515742 0.000000 5 H 1.109940 2.134237 3.353019 2.179738 0.000000 6 H 1.110717 2.142140 3.236183 2.191058 1.767240 7 H 2.179829 3.192999 2.129344 1.110426 2.296834 8 H 2.188186 3.362294 2.166153 1.106988 2.826392 9 C 2.528204 1.382264 2.399023 2.897594 3.102310 10 H 3.500531 2.152244 3.382032 3.981446 3.950796 11 C 2.932068 2.402230 1.401556 2.506674 3.609083 12 H 4.011915 3.385249 2.170377 3.469493 4.637881 13 H 3.512850 3.817470 1.094663 2.196336 4.263671 14 H 2.196158 1.088065 3.790306 3.508194 2.576737 15 C 3.147048 3.046897 1.980751 2.724666 4.238031 16 H 4.090532 3.841209 2.332315 3.470822 5.145900 17 C 2.836725 2.368678 2.795937 3.144144 3.908869 18 H 3.354837 2.410056 3.460569 3.912052 4.314922 19 O 3.500574 3.920614 2.705031 2.907625 4.538442 20 O 2.975855 2.987278 3.669136 3.495810 3.963032 21 C 3.372638 3.879573 3.629658 3.348885 4.343629 22 H 4.450251 4.865233 4.594781 4.423940 5.404447 23 H 3.052150 3.944400 3.784107 3.061990 3.842439 6 7 8 9 10 6 H 0.000000 7 H 2.968822 0.000000 8 H 2.325639 1.769210 0.000000 9 C 3.360978 3.394247 3.872231 0.000000 10 H 4.273950 4.410582 4.958705 1.087831 0.000000 11 C 3.799493 2.920241 3.414574 1.405203 2.160301 12 H 4.876980 3.744248 4.314365 2.165340 2.490504 13 H 4.111399 2.558629 2.478024 3.396908 4.294544 14 H 2.471207 4.148804 4.226732 2.154948 2.499998 15 C 3.250497 3.741693 2.820615 3.055581 3.855809 16 H 4.308144 4.353946 3.596583 3.491936 4.135238 17 C 2.745389 4.209970 3.386614 2.752303 3.403624 18 H 3.354580 4.900191 4.328930 2.637881 2.954352 19 O 3.273374 3.908759 2.434051 4.245370 5.150177 20 O 2.350443 4.581761 3.401498 3.827303 4.534182 21 C 2.709775 4.395546 2.814265 4.616828 5.488589 22 H 3.715766 5.457534 3.814469 5.568444 6.367890 23 H 2.253467 3.978334 2.351421 4.854232 5.810757 11 12 13 14 15 11 C 0.000000 12 H 1.083227 0.000000 13 H 2.163573 2.506770 0.000000 14 H 3.390873 4.289002 4.879494 0.000000 15 C 2.602755 3.227466 2.398444 3.800809 0.000000 16 H 2.757092 3.014530 2.383085 4.619354 1.081765 17 C 2.988943 3.754009 3.558422 2.778645 1.406928 18 H 3.218274 3.857252 4.292127 2.516510 2.284227 19 O 3.758560 4.438022 2.825869 4.620910 1.427220 20 O 4.155730 5.029499 4.377027 3.140721 2.300155 21 C 4.544370 5.387248 4.032140 4.291346 2.319540 22 H 5.485155 6.248240 4.879390 5.173021 3.045441 23 H 4.814742 5.753488 4.207590 4.360844 3.011537 16 17 18 19 20 16 H 0.000000 17 C 2.243044 0.000000 18 H 2.843682 1.068867 0.000000 19 O 2.055317 2.290582 3.329145 0.000000 20 O 3.256420 1.394514 2.065733 2.331193 0.000000 21 C 3.198688 2.298737 3.258652 1.446107 1.459337 22 H 3.718442 3.010580 3.841113 2.074408 2.079394 23 H 3.964528 2.997656 3.951048 2.082502 2.082883 21 22 23 21 C 0.000000 22 H 1.098403 0.000000 23 H 1.097628 1.861852 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 -0.750632 -0.936900 1.335512 2 6 0 -1.296187 -1.350977 -0.000447 3 6 0 -0.937323 1.340371 0.214878 4 6 0 -0.680669 0.591169 1.507278 5 1 0 -1.389052 -1.373420 2.131650 6 1 0 0.252968 -1.390808 1.478503 7 1 0 -1.448630 0.920142 2.238755 8 1 0 0.294606 0.888532 1.938366 9 6 0 -2.091116 -0.519696 -0.767072 10 1 0 -2.712462 -0.923276 -1.563583 11 6 0 -1.945697 0.872033 -0.638469 12 1 0 -2.468791 1.542243 -1.309717 13 1 0 -0.743804 2.415452 0.285846 14 1 0 -1.222132 -2.414159 -0.219642 15 6 0 0.647352 0.832640 -0.859546 16 1 0 0.532830 1.639578 -1.570849 17 6 0 0.639929 -0.552350 -1.106919 18 1 0 0.215670 -1.170628 -1.868636 19 8 0 1.749975 1.117243 0.000792 20 8 0 1.660302 -1.178857 -0.392078 21 6 0 2.373651 -0.141122 0.345421 22 1 0 3.411827 -0.124219 -0.012900 23 1 0 2.238910 -0.327523 1.418681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8986840 1.0869757 1.0142757 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 382.8167097214 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999412 0.031823 -0.001065 -0.012706 Ang= 3.93 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) = -0.459695244820E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-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 0.000515345 0.000556295 -0.000312103 2 6 0.001075788 -0.001030713 -0.002796076 3 6 0.004316521 -0.000578724 0.000808219 4 6 -0.000020609 -0.000193393 -0.000604872 5 1 0.000295870 -0.000019384 -0.000286756 6 1 0.000066893 0.000071205 0.000429827 7 1 -0.000072522 0.000167780 0.000088839 8 1 -0.000224640 -0.000151326 -0.000479675 9 6 -0.001351806 0.005495793 0.002691803 10 1 0.000497675 0.000038978 0.000564404 11 6 -0.003281405 -0.004278891 0.000529454 12 1 0.000277705 -0.000246239 0.000307270 13 1 -0.000632030 0.000385524 -0.000631238 14 1 0.000577592 -0.000471629 0.000208996 15 6 -0.003402188 0.005389507 -0.001595962 16 1 0.001524417 0.000016270 0.000963061 17 6 0.000970212 -0.004756067 -0.000014666 18 1 -0.001184409 -0.000131260 0.000204960 19 8 -0.000003386 -0.000057636 -0.000241965 20 8 0.000031320 -0.000322255 -0.000114742 21 6 0.000002697 0.000183801 0.000250299 22 1 -0.000003882 0.000104146 0.000072891 23 1 0.000024843 -0.000171785 -0.000041970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495793 RMS 0.001588875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003658946 RMS 0.000631529 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06818 0.00218 0.00302 0.00441 0.00830 Eigenvalues --- 0.01084 0.01364 0.01530 0.01809 0.02050 Eigenvalues --- 0.02319 0.02351 0.02604 0.02989 0.03121 Eigenvalues --- 0.03256 0.03491 0.03744 0.04136 0.04177 Eigenvalues --- 0.04316 0.05211 0.05680 0.05964 0.06483 Eigenvalues --- 0.06653 0.06757 0.06961 0.07049 0.07559 Eigenvalues --- 0.07993 0.08589 0.08987 0.09082 0.10088 Eigenvalues --- 0.10151 0.10393 0.12059 0.14529 0.19388 Eigenvalues --- 0.23606 0.24094 0.24324 0.25119 0.25220 Eigenvalues --- 0.25238 0.25989 0.26233 0.26386 0.26664 Eigenvalues --- 0.26892 0.27489 0.28766 0.31531 0.32051 Eigenvalues --- 0.32233 0.33304 0.33749 0.35112 0.37605 Eigenvalues --- 0.43402 0.46721 0.60898 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D63 D19 1 0.56775 0.54932 -0.19188 -0.15237 -0.13387 D76 R18 D67 D1 D20 1 0.13345 -0.13344 0.13097 0.12856 -0.12516 RFO step: Lambda0=1.177452921D-04 Lambda=-5.12643838D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01380359 RMS(Int)= 0.00020112 Iteration 2 RMS(Cart)= 0.00021965 RMS(Int)= 0.00007821 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83703 -0.00050 0.00000 0.00195 0.00190 2.83893 R2 2.90882 0.00028 0.00000 0.00196 0.00194 2.91077 R3 2.09748 -0.00005 0.00000 -0.00085 -0.00085 2.09663 R4 2.09895 0.00005 0.00000 0.00043 0.00043 2.09938 R5 2.61210 -0.00366 0.00000 -0.00329 -0.00323 2.60887 R6 2.05615 -0.00055 0.00000 -0.00101 -0.00101 2.05513 R7 4.47615 0.00126 0.00000 -0.06852 -0.06852 4.40763 R8 2.86434 -0.00085 0.00000 -0.00278 -0.00275 2.86159 R9 2.64856 -0.00293 0.00000 -0.00547 -0.00547 2.64308 R10 2.06861 -0.00027 0.00000 -0.00261 -0.00261 2.06601 R11 3.74308 0.00129 0.00000 0.03045 0.03043 3.77351 R12 2.09840 -0.00005 0.00000 0.00003 0.00003 2.09843 R13 2.09190 0.00007 0.00000 -0.00010 -0.00010 2.09181 R14 2.05570 -0.00010 0.00000 -0.00066 -0.00066 2.05505 R15 2.65545 0.00345 0.00000 0.00150 0.00156 2.65701 R16 2.04700 0.00005 0.00000 0.00064 0.00064 2.04765 R17 2.04424 -0.00053 0.00000 -0.00307 -0.00307 2.04117 R18 2.65871 -0.00364 0.00000 -0.01133 -0.01134 2.64737 R19 2.69706 0.00013 0.00000 -0.00328 -0.00325 2.69380 R20 2.01987 -0.00064 0.00000 -0.00052 -0.00052 2.01934 R21 2.63525 0.00011 0.00000 0.00695 0.00695 2.64220 R22 2.73275 -0.00042 0.00000 0.00154 0.00151 2.73426 R23 2.75775 -0.00049 0.00000 -0.00251 -0.00255 2.75520 R24 2.07568 -0.00002 0.00000 0.00018 0.00018 2.07587 R25 2.07422 -0.00005 0.00000 -0.00046 -0.00046 2.07376 A1 1.97102 0.00008 0.00000 -0.00165 -0.00164 1.96938 A2 1.89737 -0.00011 0.00000 0.00059 0.00060 1.89797 A3 1.90730 0.00004 0.00000 0.00070 0.00068 1.90799 A4 1.91402 0.00011 0.00000 0.00208 0.00208 1.91609 A5 1.92863 -0.00012 0.00000 -0.00109 -0.00109 1.92754 A6 1.84072 0.00000 0.00000 -0.00053 -0.00052 1.84019 A7 2.13726 0.00000 0.00000 -0.00528 -0.00550 2.13176 A8 2.00870 0.00003 0.00000 -0.00166 -0.00178 2.00692 A9 1.59646 -0.00043 0.00000 0.00277 0.00286 1.59932 A10 2.11186 -0.00013 0.00000 -0.00079 -0.00104 2.11082 A11 1.57903 0.00036 0.00000 0.02263 0.02264 1.60167 A12 1.75149 0.00047 0.00000 0.00557 0.00556 1.75705 A13 2.06667 0.00001 0.00000 -0.00045 -0.00057 2.06610 A14 1.98256 0.00029 0.00000 0.00821 0.00807 1.99063 A15 1.77250 -0.00046 0.00000 -0.00496 -0.00492 1.76758 A16 2.08845 -0.00006 0.00000 0.00666 0.00656 2.09500 A17 1.73117 0.00004 0.00000 -0.00915 -0.00920 1.72197 A18 1.71679 -0.00001 0.00000 -0.01141 -0.01134 1.70546 A19 1.96908 0.00000 0.00000 -0.00111 -0.00103 1.96805 A20 1.91365 0.00000 0.00000 -0.00312 -0.00312 1.91052 A21 1.92854 0.00006 0.00000 0.00212 0.00208 1.93062 A22 1.87353 0.00001 0.00000 0.00057 0.00053 1.87406 A23 1.92671 -0.00017 0.00000 -0.00176 -0.00177 1.92494 A24 1.84751 0.00010 0.00000 0.00350 0.00351 1.85102 A25 2.10768 -0.00002 0.00000 0.00172 0.00171 2.10939 A26 2.07756 -0.00012 0.00000 -0.00159 -0.00158 2.07598 A27 2.08697 0.00012 0.00000 0.00040 0.00039 2.08736 A28 2.05006 -0.00005 0.00000 0.00091 0.00084 2.05090 A29 2.11528 -0.00007 0.00000 0.00120 0.00121 2.11649 A30 2.10145 0.00015 0.00000 0.00001 0.00001 2.10146 A31 1.65165 -0.00075 0.00000 -0.02804 -0.02784 1.62380 A32 1.92142 0.00053 0.00000 -0.00045 -0.00047 1.92095 A33 1.81315 -0.00047 0.00000 -0.00706 -0.00703 1.80611 A34 2.23718 0.00012 0.00000 0.01452 0.01421 2.25139 A35 1.90647 -0.00006 0.00000 0.00576 0.00535 1.91182 A36 1.88217 0.00037 0.00000 0.00620 0.00616 1.88833 A37 1.82770 0.00020 0.00000 0.00732 0.00718 1.83487 A38 1.38312 -0.00002 0.00000 0.02134 0.02125 1.40437 A39 1.77946 -0.00018 0.00000 -0.00056 -0.00045 1.77901 A40 2.34175 0.00012 0.00000 0.00557 0.00519 2.34694 A41 1.92652 0.00021 0.00000 -0.00353 -0.00355 1.92297 A42 1.97780 -0.00035 0.00000 -0.01106 -0.01118 1.96662 A43 1.87898 0.00005 0.00000 -0.00183 -0.00183 1.87715 A44 1.87261 0.00020 0.00000 0.00069 0.00063 1.87324 A45 1.86244 -0.00084 0.00000 -0.00111 -0.00118 1.86127 A46 1.89283 0.00025 0.00000 0.00027 0.00031 1.89314 A47 1.90483 0.00008 0.00000 -0.00159 -0.00160 1.90323 A48 1.88399 0.00010 0.00000 0.00004 0.00008 1.88407 A49 1.88955 0.00036 0.00000 0.00308 0.00307 1.89262 A50 2.02374 -0.00003 0.00000 -0.00073 -0.00073 2.02301 D1 -0.39236 -0.00038 0.00000 -0.01499 -0.01496 -0.40732 D2 2.98743 0.00008 0.00000 0.02072 0.02070 3.00813 D3 1.20452 -0.00023 0.00000 0.01339 0.01338 1.21790 D4 1.73595 -0.00027 0.00000 -0.01301 -0.01298 1.72296 D5 -1.16745 0.00019 0.00000 0.02269 0.02268 -1.14477 D6 -2.95036 -0.00012 0.00000 0.01537 0.01536 -2.93500 D7 -2.54658 -0.00031 0.00000 -0.01295 -0.01292 -2.55950 D8 0.83320 0.00015 0.00000 0.02276 0.02275 0.85595 D9 -0.94970 -0.00016 0.00000 0.01543 0.01542 -0.93428 D10 -0.18073 0.00013 0.00000 0.00002 0.00004 -0.18068 D11 1.90633 0.00014 0.00000 -0.00212 -0.00209 1.90424 D12 -2.34698 0.00030 0.00000 0.00152 0.00153 -2.34544 D13 -2.29964 0.00014 0.00000 -0.00110 -0.00109 -2.30073 D14 -0.21258 0.00016 0.00000 -0.00324 -0.00323 -0.21581 D15 1.81729 0.00031 0.00000 0.00040 0.00040 1.81769 D16 1.96165 0.00015 0.00000 -0.00106 -0.00105 1.96060 D17 -2.23447 0.00017 0.00000 -0.00320 -0.00318 -2.23766 D18 -0.20460 0.00032 0.00000 0.00044 0.00044 -0.20416 D19 -2.81594 0.00037 0.00000 0.03063 0.03059 -2.78534 D20 0.48498 0.00044 0.00000 0.02683 0.02679 0.51178 D21 0.07371 -0.00010 0.00000 -0.00731 -0.00730 0.06641 D22 -2.90856 -0.00003 0.00000 -0.01111 -0.01110 -2.91966 D23 1.86080 0.00065 0.00000 0.01309 0.01312 1.87392 D24 -1.12146 0.00072 0.00000 0.00930 0.00932 -1.11215 D25 -1.10250 -0.00007 0.00000 -0.01333 -0.01334 -1.11584 D26 2.85742 -0.00019 0.00000 -0.02287 -0.02295 2.83446 D27 0.90582 0.00016 0.00000 -0.01480 -0.01484 0.89098 D28 1.03524 -0.00007 0.00000 -0.01774 -0.01772 1.01752 D29 -1.28803 -0.00018 0.00000 -0.02727 -0.02734 -1.31537 D30 3.04356 0.00016 0.00000 -0.01920 -0.01923 3.02434 D31 -3.12432 -0.00006 0.00000 -0.01289 -0.01281 -3.13713 D32 0.83559 -0.00018 0.00000 -0.02242 -0.02242 0.81317 D33 -1.11600 0.00017 0.00000 -0.01435 -0.01431 -1.13031 D34 0.70604 -0.00009 0.00000 0.00506 0.00506 0.71110 D35 -1.40404 -0.00010 0.00000 0.00925 0.00923 -1.39481 D36 2.87330 -0.00014 0.00000 0.00569 0.00569 2.87899 D37 -2.99003 0.00029 0.00000 0.03215 0.03219 -2.95784 D38 1.18307 0.00028 0.00000 0.03634 0.03636 1.21943 D39 -0.82277 0.00024 0.00000 0.03278 0.03282 -0.78996 D40 -1.16518 0.00015 0.00000 0.01933 0.01936 -1.14581 D41 3.00793 0.00014 0.00000 0.02352 0.02353 3.03146 D42 1.00209 0.00010 0.00000 0.01997 0.01999 1.02208 D43 -0.66659 0.00019 0.00000 0.00501 0.00502 -0.66157 D44 2.66783 -0.00001 0.00000 -0.00735 -0.00735 2.66048 D45 3.06366 -0.00033 0.00000 -0.02406 -0.02407 3.03960 D46 0.11490 -0.00053 0.00000 -0.03641 -0.03644 0.07846 D47 1.22808 -0.00033 0.00000 -0.00677 -0.00674 1.22135 D48 -1.72068 -0.00053 0.00000 -0.01913 -0.01910 -1.73979 D49 -2.83539 -0.00005 0.00000 -0.01499 -0.01492 -2.85031 D50 1.11553 0.00001 0.00000 -0.01529 -0.01525 1.10028 D51 -0.89583 -0.00041 0.00000 -0.01856 -0.01848 -0.91431 D52 1.32424 0.00008 0.00000 -0.00983 -0.00973 1.31450 D53 -1.00802 0.00013 0.00000 -0.01012 -0.01006 -1.01809 D54 -3.01938 -0.00029 0.00000 -0.01340 -0.01330 -3.03268 D55 -0.80569 0.00013 0.00000 -0.01108 -0.01105 -0.81674 D56 -3.13795 0.00019 0.00000 -0.01137 -0.01138 3.13385 D57 1.13388 -0.00023 0.00000 -0.01464 -0.01461 1.11926 D58 0.06259 -0.00036 0.00000 -0.02126 -0.02127 0.04132 D59 3.01296 -0.00019 0.00000 -0.00887 -0.00887 3.00408 D60 -2.92160 -0.00028 0.00000 -0.02514 -0.02515 -2.94675 D61 0.02877 -0.00011 0.00000 -0.01275 -0.01275 0.01602 D62 -0.01904 0.00007 0.00000 0.01450 0.01454 -0.00450 D63 1.53803 0.00026 0.00000 0.05320 0.05322 1.59125 D64 -1.92200 0.00009 0.00000 0.01303 0.01304 -1.90896 D65 -1.99809 0.00055 0.00000 0.04548 0.04566 -1.95244 D66 -0.44103 0.00074 0.00000 0.08419 0.08434 -0.35669 D67 2.38213 0.00057 0.00000 0.04402 0.04416 2.42629 D68 1.94821 -0.00001 0.00000 0.00925 0.00928 1.95749 D69 -2.77791 0.00017 0.00000 0.04795 0.04797 -2.72994 D70 0.04525 0.00001 0.00000 0.00778 0.00779 0.05304 D71 1.97762 0.00044 0.00000 0.00252 0.00248 1.98009 D72 -2.55952 -0.00059 0.00000 -0.02945 -0.02938 -2.58890 D73 -0.06136 -0.00010 0.00000 0.00374 0.00375 -0.05761 D74 -1.94525 -0.00015 0.00000 -0.02265 -0.02258 -1.96783 D75 -0.01076 0.00007 0.00000 -0.01596 -0.01601 -0.02677 D76 2.88380 0.00001 0.00000 -0.04412 -0.04387 2.83992 D77 0.05440 0.00009 0.00000 -0.01345 -0.01350 0.04090 D78 2.07999 -0.00010 0.00000 -0.01384 -0.01386 2.06612 D79 -1.98375 0.00008 0.00000 -0.01566 -0.01566 -1.99941 D80 -0.02727 -0.00012 0.00000 0.01791 0.01796 -0.00931 D81 -2.05876 -0.00003 0.00000 0.01813 0.01816 -2.04061 D82 2.02100 -0.00028 0.00000 0.01703 0.01703 2.03803 Item Value Threshold Converged? Maximum Force 0.003659 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.059265 0.001800 NO RMS Displacement 0.013804 0.001200 NO Predicted change in Energy=-2.094133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138689 -0.024111 -0.009692 2 6 0 -0.651026 0.565492 -1.302539 3 6 0 -0.858683 -2.146193 -1.384026 4 6 0 -1.121283 -1.564325 -0.010879 5 1 0 -0.505781 0.357965 0.817601 6 1 0 -2.162114 0.352156 0.202954 7 1 0 -0.315373 -1.925791 0.662121 8 1 0 -2.067166 -1.965125 0.401402 9 6 0 0.179820 -0.128654 -2.159152 10 1 0 0.780119 0.394496 -2.899811 11 6 0 0.102505 -1.532135 -2.193531 12 1 0 0.648280 -2.093242 -2.942803 13 1 0 -1.020100 -3.225544 -1.448959 14 1 0 -0.769947 1.642969 -1.389840 15 6 0 -2.495893 -1.570390 -2.371658 16 1 0 -2.333857 -2.280019 -3.169702 17 6 0 -2.552890 -0.171992 -2.433556 18 1 0 -2.206350 0.561271 -3.129344 19 8 0 -3.561858 -2.022917 -1.540405 20 8 0 -3.579998 0.305586 -1.613855 21 6 0 -4.238125 -0.853283 -1.022564 22 1 0 -5.278436 -0.868231 -1.375034 23 1 0 -4.101013 -0.812693 0.065466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502299 0.000000 3 C 2.543704 2.720846 0.000000 4 C 1.540312 2.534887 1.514287 0.000000 5 H 1.109490 2.135219 3.352985 2.181839 0.000000 6 H 1.110943 2.143691 3.234067 2.191336 1.766710 7 H 2.178432 3.190462 2.128493 1.110440 2.296948 8 H 2.190571 3.363464 2.163555 1.106937 2.829822 9 C 2.523802 1.380554 2.397869 2.892940 3.093203 10 H 3.494259 2.151440 3.382067 3.974699 3.933703 11 C 2.929821 2.400358 1.398659 2.502532 3.606856 12 H 4.009701 3.383420 2.168761 3.465153 4.634750 13 H 3.512082 3.811772 1.093284 2.199537 4.271224 14 H 2.195435 1.087529 3.790205 3.508804 2.567842 15 C 3.132389 3.018036 1.996854 2.731825 4.224982 16 H 4.062414 3.796729 2.320061 3.458427 5.118535 17 C 2.810151 2.332417 2.805231 3.139658 3.878341 18 H 3.348851 2.399222 3.491806 3.926876 4.302516 19 O 3.494289 3.902484 2.710500 2.916533 4.535240 20 O 2.939732 2.956914 3.670095 3.480140 3.919889 21 C 3.364512 3.867633 3.636331 3.353177 4.334019 22 H 4.440067 4.844970 4.600814 4.430281 5.393463 23 H 3.066410 3.958945 3.793673 3.074016 3.855106 6 7 8 9 10 6 H 0.000000 7 H 2.968220 0.000000 8 H 2.327700 1.771525 0.000000 9 C 3.360860 3.381494 3.870143 0.000000 10 H 4.276176 4.389896 4.957100 1.087483 0.000000 11 C 3.797657 2.912788 3.410078 1.406030 2.160995 12 H 4.875867 3.735257 4.309729 2.166372 2.491599 13 H 4.102798 2.577335 2.471607 3.396308 4.295398 14 H 2.478169 4.141645 4.231981 2.152335 2.498279 15 C 3.230514 3.752971 2.833634 3.046835 3.856420 16 H 4.281664 4.345414 3.594866 3.459502 4.113723 17 C 2.716362 4.203035 3.389430 2.746795 3.412807 18 H 3.339146 4.912889 4.343756 2.666660 2.999917 19 O 3.261833 3.924311 2.451134 4.239250 5.152149 20 O 2.305072 4.562552 3.392056 3.823891 4.546670 21 C 2.695329 4.401865 2.824347 4.619000 5.501253 22 H 3.700115 5.468128 3.830294 5.563665 6.373814 23 H 2.266077 3.990746 2.361670 4.872614 5.837433 11 12 13 14 15 11 C 0.000000 12 H 1.083568 0.000000 13 H 2.163853 2.509416 0.000000 14 H 3.389451 4.287462 4.875293 0.000000 15 C 2.604777 3.238118 2.401848 3.777371 0.000000 16 H 2.729120 2.996583 2.362400 4.582963 1.080141 17 C 2.993113 3.768026 3.555707 2.749966 1.400927 18 H 3.254060 3.902582 4.309391 2.501839 2.280767 19 O 3.754331 4.438122 2.813398 4.610440 1.425498 20 O 4.156209 5.039723 4.364533 3.120122 2.295394 21 C 4.546766 5.394606 4.020588 4.288872 2.317255 22 H 5.483177 6.251761 4.867835 5.160699 3.037899 23 H 4.825995 5.765872 4.196113 4.386820 3.014977 16 17 18 19 20 16 H 0.000000 17 C 2.243583 0.000000 18 H 2.844436 1.068591 0.000000 19 O 2.056380 2.289466 3.322673 0.000000 20 O 3.264794 1.398192 2.061308 2.329732 0.000000 21 C 3.204999 2.301102 3.250784 1.446907 1.457989 22 H 3.726194 3.005630 3.815598 2.075400 2.078358 23 H 3.967644 3.008703 3.960345 2.081862 2.083776 21 22 23 21 C 0.000000 22 H 1.098501 0.000000 23 H 1.097386 1.861303 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 -0.732612 -0.936069 1.330152 2 6 0 -1.273222 -1.350297 -0.008899 3 6 0 -0.948976 1.341578 0.218423 4 6 0 -0.682668 0.593170 1.507620 5 1 0 -1.363725 -1.385852 2.124104 6 1 0 0.277707 -1.376163 1.470750 7 1 0 -1.457372 0.906311 2.238957 8 1 0 0.288467 0.904053 1.938387 9 6 0 -2.091108 -0.527493 -0.757222 10 1 0 -2.729466 -0.935610 -1.537324 11 6 0 -1.953247 0.866060 -0.631030 12 1 0 -2.489915 1.532647 -1.295687 13 1 0 -0.741943 2.413611 0.274558 14 1 0 -1.203435 -2.414181 -0.223375 15 6 0 0.639917 0.818432 -0.872063 16 1 0 0.491981 1.622384 -1.578095 17 6 0 0.634365 -0.564338 -1.096809 18 1 0 0.241240 -1.196581 -1.863365 19 8 0 1.742244 1.126832 -0.022469 20 8 0 1.656958 -1.175964 -0.365264 21 6 0 2.377671 -0.121944 0.338546 22 1 0 3.409836 -0.108565 -0.037166 23 1 0 2.262294 -0.283589 1.417812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9056959 1.0910999 1.0158776 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 383.1176928438 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002710 -0.001486 -0.002616 Ang= 0.46 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) = -0.482616647253E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000109969 0.000031961 -0.000101697 2 6 0.000758266 0.000131194 0.000457931 3 6 0.003726000 -0.000561400 0.001191111 4 6 -0.000122886 0.000234807 -0.000214029 5 1 0.000421341 -0.000168893 -0.000297993 6 1 0.000178635 0.000198513 0.000600285 7 1 -0.000230633 -0.000105102 0.000183559 8 1 -0.000158030 0.000110967 -0.000266423 9 6 0.000460900 0.003203285 0.000375172 10 1 0.000130654 0.000048585 0.000065013 11 6 -0.001233050 -0.003394696 0.000294014 12 1 0.000019511 -0.000083078 0.000032516 13 1 -0.000050497 -0.000042909 -0.000060429 14 1 -0.000108636 -0.000019089 -0.000121017 15 6 -0.003327929 0.001104893 -0.001995884 16 1 0.000617058 -0.000097383 0.000141131 17 6 0.000092517 -0.000419314 -0.000045640 18 1 -0.000374176 -0.000121823 -0.000199181 19 8 -0.000053893 -0.000223091 -0.000144151 20 8 -0.000723255 0.000124122 -0.000236185 21 6 0.000012771 0.000097669 0.000259901 22 1 -0.000040451 -0.000048718 0.000111465 23 1 0.000115750 -0.000000498 -0.000029470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003726000 RMS 0.000925870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002772374 RMS 0.000378085 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 --- -0.06846 0.00134 0.00300 0.00423 0.00922 Eigenvalues --- 0.01088 0.01348 0.01532 0.01769 0.02078 Eigenvalues --- 0.02325 0.02363 0.02591 0.02988 0.03121 Eigenvalues --- 0.03256 0.03497 0.03753 0.04170 0.04185 Eigenvalues --- 0.04313 0.05271 0.05680 0.05966 0.06483 Eigenvalues --- 0.06654 0.06752 0.06972 0.07049 0.07562 Eigenvalues --- 0.08033 0.08590 0.08987 0.09088 0.10103 Eigenvalues --- 0.10159 0.10401 0.12063 0.14544 0.19396 Eigenvalues --- 0.23601 0.24096 0.24324 0.25119 0.25220 Eigenvalues --- 0.25237 0.25985 0.26233 0.26385 0.26666 Eigenvalues --- 0.26892 0.27491 0.28754 0.31528 0.32035 Eigenvalues --- 0.32236 0.33279 0.33756 0.35116 0.37618 Eigenvalues --- 0.43371 0.46726 0.60906 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 R18 1 -0.58870 -0.50914 0.16655 -0.16257 0.13696 D1 D63 D72 D65 R9 1 -0.12467 0.12098 0.12096 -0.12073 0.11732 RFO step: Lambda0=1.085178320D-04 Lambda=-5.34132578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02449011 RMS(Int)= 0.00070784 Iteration 2 RMS(Cart)= 0.00060043 RMS(Int)= 0.00042971 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00042971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83893 0.00000 0.00000 0.00156 0.00161 2.84055 R2 2.91077 0.00018 0.00000 -0.00064 -0.00070 2.91007 R3 2.09663 -0.00004 0.00000 0.00016 0.00016 2.09679 R4 2.09938 0.00002 0.00000 -0.00084 -0.00084 2.09854 R5 2.60887 -0.00028 0.00000 0.01568 0.01592 2.62479 R6 2.05513 0.00000 0.00000 0.00179 0.00179 2.05692 R7 4.40763 0.00174 0.00000 -0.17710 -0.17734 4.23029 R8 2.86159 0.00006 0.00000 -0.00640 -0.00650 2.85509 R9 2.64308 -0.00120 0.00000 -0.00586 -0.00552 2.63756 R10 2.06601 0.00005 0.00000 -0.00470 -0.00470 2.06131 R11 3.77351 0.00273 0.00000 0.13366 0.13356 3.90706 R12 2.09843 -0.00002 0.00000 0.00104 0.00104 2.09947 R13 2.09181 0.00000 0.00000 0.00025 0.00025 2.09206 R14 2.05505 0.00005 0.00000 -0.00181 -0.00181 2.05323 R15 2.65701 0.00277 0.00000 -0.00356 -0.00294 2.65407 R16 2.04765 0.00003 0.00000 0.00145 0.00145 2.04909 R17 2.04117 0.00005 0.00000 -0.00677 -0.00677 2.03440 R18 2.64737 0.00002 0.00000 0.00596 0.00578 2.65315 R19 2.69380 0.00010 0.00000 -0.01441 -0.01432 2.67948 R20 2.01934 -0.00008 0.00000 0.00298 0.00298 2.02232 R21 2.64220 0.00048 0.00000 0.01390 0.01406 2.65626 R22 2.73426 0.00009 0.00000 0.00551 0.00518 2.73944 R23 2.75520 0.00004 0.00000 -0.00475 -0.00502 2.75018 R24 2.07587 0.00000 0.00000 0.00019 0.00019 2.07606 R25 2.07376 -0.00001 0.00000 -0.00054 -0.00054 2.07322 A1 1.96938 0.00012 0.00000 -0.00382 -0.00356 1.96581 A2 1.89797 -0.00010 0.00000 -0.00182 -0.00195 1.89602 A3 1.90799 0.00005 0.00000 0.00504 0.00500 1.91299 A4 1.91609 -0.00004 0.00000 -0.00028 -0.00040 1.91569 A5 1.92754 -0.00003 0.00000 0.00290 0.00286 1.93040 A6 1.84019 -0.00001 0.00000 -0.00194 -0.00189 1.83830 A7 2.13176 -0.00010 0.00000 -0.00807 -0.00970 2.12206 A8 2.00692 0.00011 0.00000 -0.00131 -0.00165 2.00527 A9 1.59932 0.00006 0.00000 0.03612 0.03666 1.63598 A10 2.11082 -0.00006 0.00000 -0.00650 -0.00650 2.10432 A11 1.60167 0.00019 0.00000 0.03596 0.03603 1.63770 A12 1.75705 -0.00009 0.00000 -0.01626 -0.01638 1.74067 A13 2.06610 0.00008 0.00000 0.01323 0.01214 2.07824 A14 1.99063 0.00013 0.00000 0.00713 0.00656 1.99719 A15 1.76758 -0.00023 0.00000 -0.01970 -0.01933 1.74825 A16 2.09500 -0.00014 0.00000 0.01233 0.01182 2.10683 A17 1.72197 0.00005 0.00000 -0.03393 -0.03375 1.68822 A18 1.70546 0.00004 0.00000 -0.00688 -0.00689 1.69857 A19 1.96805 0.00028 0.00000 0.00264 0.00278 1.97083 A20 1.91052 0.00001 0.00000 -0.00155 -0.00168 1.90884 A21 1.93062 -0.00018 0.00000 -0.00030 -0.00026 1.93036 A22 1.87406 -0.00019 0.00000 -0.00176 -0.00176 1.87231 A23 1.92494 0.00002 0.00000 0.00071 0.00062 1.92556 A24 1.85102 0.00005 0.00000 0.00003 0.00005 1.85107 A25 2.10939 0.00011 0.00000 -0.00042 -0.00056 2.10883 A26 2.07598 -0.00028 0.00000 -0.00710 -0.00694 2.06904 A27 2.08736 0.00017 0.00000 0.00527 0.00514 2.09250 A28 2.05090 -0.00009 0.00000 -0.00015 0.00016 2.05107 A29 2.11649 -0.00001 0.00000 -0.00066 -0.00083 2.11565 A30 2.10146 0.00011 0.00000 -0.00035 -0.00050 2.10096 A31 1.62380 -0.00019 0.00000 -0.03417 -0.03345 1.59035 A32 1.92095 -0.00009 0.00000 -0.01834 -0.01880 1.90215 A33 1.80611 -0.00005 0.00000 -0.01769 -0.01748 1.78864 A34 2.25139 0.00022 0.00000 0.02183 0.02047 2.27186 A35 1.91182 -0.00001 0.00000 0.01902 0.01773 1.92955 A36 1.88833 0.00002 0.00000 0.00978 0.00965 1.89798 A37 1.83487 0.00006 0.00000 0.02134 0.02098 1.85585 A38 1.40437 0.00007 0.00000 0.05309 0.05398 1.45835 A39 1.77901 0.00012 0.00000 0.01313 0.01340 1.79240 A40 2.34694 0.00001 0.00000 -0.01419 -0.01697 2.32997 A41 1.92297 -0.00009 0.00000 -0.00988 -0.01023 1.91274 A42 1.96662 0.00000 0.00000 -0.00633 -0.00830 1.95832 A43 1.87715 0.00010 0.00000 -0.00118 -0.00108 1.87608 A44 1.87324 0.00002 0.00000 0.00084 0.00114 1.87438 A45 1.86127 -0.00005 0.00000 0.00212 0.00181 1.86308 A46 1.89314 -0.00005 0.00000 -0.00313 -0.00306 1.89009 A47 1.90323 0.00002 0.00000 -0.00332 -0.00326 1.89997 A48 1.88407 0.00010 0.00000 0.00176 0.00185 1.88592 A49 1.89262 -0.00004 0.00000 0.00288 0.00293 1.89554 A50 2.02301 0.00000 0.00000 -0.00002 -0.00003 2.02298 D1 -0.40732 -0.00025 0.00000 -0.05603 -0.05588 -0.46320 D2 3.00813 -0.00006 0.00000 0.00802 0.00812 3.01626 D3 1.21790 0.00000 0.00000 0.00878 0.00876 1.22666 D4 1.72296 -0.00029 0.00000 -0.06021 -0.06011 1.66286 D5 -1.14477 -0.00010 0.00000 0.00384 0.00389 -1.14088 D6 -2.93500 -0.00004 0.00000 0.00460 0.00453 -2.93047 D7 -2.55950 -0.00033 0.00000 -0.06080 -0.06075 -2.62024 D8 0.85595 -0.00014 0.00000 0.00324 0.00326 0.85921 D9 -0.93428 -0.00008 0.00000 0.00401 0.00389 -0.93039 D10 -0.18068 0.00021 0.00000 0.04654 0.04646 -0.13423 D11 1.90424 0.00016 0.00000 0.04496 0.04488 1.94912 D12 -2.34544 0.00012 0.00000 0.04389 0.04379 -2.30166 D13 -2.30073 0.00028 0.00000 0.05166 0.05164 -2.24910 D14 -0.21581 0.00023 0.00000 0.05008 0.05006 -0.16575 D15 1.81769 0.00019 0.00000 0.04901 0.04897 1.86666 D16 1.96060 0.00034 0.00000 0.05250 0.05252 2.01312 D17 -2.23766 0.00028 0.00000 0.05092 0.05094 -2.18672 D18 -0.20416 0.00025 0.00000 0.04985 0.04985 -0.15431 D19 -2.78534 0.00015 0.00000 0.03159 0.03157 -2.75377 D20 0.51178 0.00012 0.00000 0.04775 0.04760 0.55938 D21 0.06641 -0.00003 0.00000 -0.03542 -0.03531 0.03110 D22 -2.91966 -0.00006 0.00000 -0.01927 -0.01927 -2.93894 D23 1.87392 -0.00004 0.00000 -0.03330 -0.03341 1.84051 D24 -1.11215 -0.00006 0.00000 -0.01714 -0.01738 -1.12952 D25 -1.11584 0.00014 0.00000 -0.01373 -0.01419 -1.13003 D26 2.83446 0.00011 0.00000 -0.01091 -0.01184 2.82262 D27 0.89098 0.00011 0.00000 -0.01169 -0.01214 0.87884 D28 1.01752 0.00005 0.00000 -0.01794 -0.01765 0.99987 D29 -1.31537 0.00002 0.00000 -0.01512 -0.01530 -1.33067 D30 3.02434 0.00003 0.00000 -0.01589 -0.01559 3.00874 D31 -3.13713 0.00002 0.00000 -0.01845 -0.01839 3.12767 D32 0.81317 0.00000 0.00000 -0.01563 -0.01604 0.79713 D33 -1.13031 0.00000 0.00000 -0.01641 -0.01633 -1.14665 D34 0.71110 -0.00004 0.00000 -0.02859 -0.02878 0.68232 D35 -1.39481 -0.00010 0.00000 -0.02709 -0.02720 -1.42201 D36 2.87899 -0.00006 0.00000 -0.02651 -0.02661 2.85238 D37 -2.95784 0.00004 0.00000 0.03494 0.03487 -2.92297 D38 1.21943 -0.00002 0.00000 0.03645 0.03645 1.25588 D39 -0.78996 0.00002 0.00000 0.03702 0.03704 -0.75291 D40 -1.14581 0.00001 0.00000 0.01932 0.01920 -1.12661 D41 3.03146 -0.00005 0.00000 0.02083 0.02078 3.05224 D42 1.02208 -0.00001 0.00000 0.02140 0.02137 1.04345 D43 -0.66157 0.00015 0.00000 0.01963 0.01983 -0.64174 D44 2.66048 0.00008 0.00000 0.02689 0.02699 2.68747 D45 3.03960 -0.00002 0.00000 -0.04623 -0.04632 2.99328 D46 0.07846 -0.00010 0.00000 -0.03898 -0.03916 0.03931 D47 1.22135 -0.00006 0.00000 -0.02021 -0.01998 1.20137 D48 -1.73979 -0.00013 0.00000 -0.01295 -0.01281 -1.75260 D49 -2.85031 -0.00011 0.00000 -0.02525 -0.02488 -2.87519 D50 1.10028 -0.00022 0.00000 -0.02354 -0.02318 1.07710 D51 -0.91431 -0.00018 0.00000 -0.01758 -0.01751 -0.93183 D52 1.31450 -0.00014 0.00000 -0.02233 -0.02214 1.29236 D53 -1.01809 -0.00025 0.00000 -0.02062 -0.02045 -1.03853 D54 -3.03268 -0.00021 0.00000 -0.01466 -0.01478 -3.04746 D55 -0.81674 -0.00002 0.00000 -0.02470 -0.02460 -0.84134 D56 3.13385 -0.00013 0.00000 -0.02299 -0.02291 3.11095 D57 1.11926 -0.00008 0.00000 -0.01703 -0.01724 1.10202 D58 0.04132 -0.00009 0.00000 -0.02960 -0.02961 0.01171 D59 3.00408 -0.00003 0.00000 -0.03683 -0.03675 2.96733 D60 -2.94675 -0.00011 0.00000 -0.01316 -0.01323 -2.95998 D61 0.01602 -0.00005 0.00000 -0.02038 -0.02037 -0.00435 D62 -0.00450 -0.00001 0.00000 0.02082 0.02071 0.01620 D63 1.59125 0.00016 0.00000 0.11375 0.11289 1.70414 D64 -1.90896 -0.00014 0.00000 -0.00041 -0.00045 -1.90940 D65 -1.95244 0.00020 0.00000 0.07414 0.07479 -1.87765 D66 -0.35669 0.00037 0.00000 0.16707 0.16697 -0.18972 D67 2.42629 0.00007 0.00000 0.05292 0.05364 2.47993 D68 1.95749 -0.00010 0.00000 -0.00413 -0.00424 1.95325 D69 -2.72994 0.00007 0.00000 0.08880 0.08794 -2.64200 D70 0.05304 -0.00024 0.00000 -0.02536 -0.02540 0.02764 D71 1.98009 0.00000 0.00000 0.00077 0.00045 1.98054 D72 -2.58890 -0.00023 0.00000 -0.03822 -0.03836 -2.62726 D73 -0.05761 0.00012 0.00000 0.02606 0.02620 -0.03141 D74 -1.96783 0.00015 0.00000 -0.01229 -0.01195 -1.97979 D75 -0.02677 0.00025 0.00000 0.01438 0.01425 -0.01252 D76 2.83992 0.00002 0.00000 -0.07470 -0.07504 2.76488 D77 0.04090 0.00003 0.00000 -0.01748 -0.01754 0.02336 D78 2.06612 0.00010 0.00000 -0.01588 -0.01596 2.05016 D79 -1.99941 0.00008 0.00000 -0.02031 -0.02028 -2.01969 D80 -0.00931 -0.00016 0.00000 0.00242 0.00244 -0.00688 D81 -2.04061 -0.00014 0.00000 0.00411 0.00415 -2.03646 D82 2.03803 -0.00018 0.00000 0.00112 0.00107 2.03910 Item Value Threshold Converged? Maximum Force 0.002772 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.094119 0.001800 NO RMS Displacement 0.024525 0.001200 NO Predicted change in Energy=-2.621139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141427 -0.031805 -0.011422 2 6 0 -0.697692 0.543735 -1.327220 3 6 0 -0.824921 -2.166319 -1.356769 4 6 0 -1.112178 -1.571412 0.001993 5 1 0 -0.481778 0.362929 0.788707 6 1 0 -2.157703 0.341908 0.235006 7 1 0 -0.312052 -1.918751 0.690077 8 1 0 -2.060334 -1.975534 0.406088 9 6 0 0.168506 -0.144346 -2.167163 10 1 0 0.759380 0.383297 -2.910798 11 6 0 0.114431 -1.547686 -2.183205 12 1 0 0.656166 -2.108714 -2.936565 13 1 0 -1.008165 -3.239294 -1.427368 14 1 0 -0.819752 1.621319 -1.420450 15 6 0 -2.503974 -1.543744 -2.390138 16 1 0 -2.303878 -2.246488 -3.180763 17 6 0 -2.532664 -0.140219 -2.411786 18 1 0 -2.232856 0.591649 -3.132717 19 8 0 -3.560498 -2.008472 -1.566563 20 8 0 -3.570842 0.322796 -1.584981 21 6 0 -4.238046 -0.845042 -1.029117 22 1 0 -5.274465 -0.850644 -1.393441 23 1 0 -4.113116 -0.833873 0.060790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503153 0.000000 3 C 2.542889 2.713200 0.000000 4 C 1.539944 2.532282 1.510849 0.000000 5 H 1.109576 2.134585 3.334353 2.181283 0.000000 6 H 1.110498 2.147769 3.255958 2.192764 1.765150 7 H 2.177275 3.206562 2.124595 1.110992 2.290108 8 H 2.190157 3.347815 2.161090 1.107072 2.847217 9 C 2.525036 1.388978 2.394162 2.895152 3.068772 10 H 3.491669 2.157897 3.380171 3.975923 3.902207 11 C 2.931163 2.401312 1.395738 2.506038 3.583040 12 H 4.012649 3.385028 2.166262 3.471435 4.613197 13 H 3.508653 3.797069 1.090797 2.199028 4.261934 14 H 2.195826 1.088474 3.788177 3.507476 2.564789 15 C 3.130620 2.958043 2.067528 2.767699 4.222527 16 H 4.037429 3.714943 2.349616 3.464941 5.087808 17 C 2.776516 2.238571 2.852109 3.145223 3.834377 18 H 3.364876 2.370410 3.569686 3.970033 4.300715 19 O 3.489639 3.842747 2.748147 2.940351 4.544156 20 O 2.916142 2.893137 3.713200 3.485906 3.895936 21 C 3.359480 3.814665 3.674582 3.370735 4.344332 22 H 4.434240 4.784928 4.640129 4.448751 5.404108 23 H 3.078874 3.935669 3.820617 3.090801 3.892148 6 7 8 9 10 6 H 0.000000 7 H 2.953658 0.000000 8 H 2.325788 1.772107 0.000000 9 C 3.379069 3.397539 3.865565 0.000000 10 H 4.290357 4.406097 4.951424 1.086523 0.000000 11 C 3.818495 2.928366 3.408386 1.404473 2.161954 12 H 4.897170 3.758466 4.309343 2.165302 2.494280 13 H 4.112169 2.590749 2.462866 3.392721 4.295107 14 H 2.483453 4.152611 4.220502 2.156805 2.499499 15 C 3.250687 3.799063 2.863938 3.024927 3.825448 16 H 4.288197 4.365568 3.605306 3.399863 4.046257 17 C 2.716349 4.209020 3.395864 2.712227 3.370554 18 H 3.377806 4.960378 4.375309 2.690822 3.007679 19 O 3.276854 3.956372 2.478494 4.212025 5.117506 20 O 2.304273 4.562907 3.395336 3.813119 4.529047 21 C 2.708262 4.418360 2.842579 4.604761 5.479398 22 H 3.713250 5.487025 3.851535 5.542873 6.342891 23 H 2.288329 4.002630 2.374139 4.875603 5.835499 11 12 13 14 15 11 C 0.000000 12 H 1.084334 0.000000 13 H 2.166345 2.515131 0.000000 14 H 3.390735 4.288366 4.864268 0.000000 15 C 2.626572 3.256418 2.457491 3.714098 0.000000 16 H 2.707705 2.973294 2.395607 4.501251 1.076557 17 C 3.006713 3.784046 3.591301 2.649497 1.403985 18 H 3.314827 3.959404 4.368548 2.447231 2.277023 19 O 3.754687 4.434773 2.837024 4.550650 1.417917 20 O 4.175860 5.060298 4.390972 3.046593 2.295747 21 C 4.557377 5.402642 4.040195 4.233298 2.312481 22 H 5.490883 6.255906 4.889593 5.094684 3.024800 23 H 4.839132 5.775414 4.200165 4.366725 3.016671 16 17 18 19 20 16 H 0.000000 17 C 2.253893 0.000000 18 H 2.839432 1.070167 0.000000 19 O 2.059463 2.293733 3.313019 0.000000 20 O 3.279167 1.405633 2.063486 2.331363 0.000000 21 C 3.214753 2.305835 3.241913 1.449651 1.455332 22 H 3.737284 3.009851 3.789021 2.075625 2.077494 23 H 3.971963 3.015397 3.970639 2.081670 2.083388 21 22 23 21 C 0.000000 22 H 1.098603 0.000000 23 H 1.097101 1.861129 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 -0.711232 -0.893662 1.359991 2 6 0 -1.193823 -1.354627 0.013110 3 6 0 -1.011902 1.346376 0.194610 4 6 0 -0.708741 0.640309 1.495467 5 1 0 -1.362072 -1.338189 2.140991 6 1 0 0.302090 -1.304704 1.553456 7 1 0 -1.487162 0.946902 2.226469 8 1 0 0.255649 0.993287 1.908947 9 6 0 -2.063018 -0.586003 -0.750419 10 1 0 -2.679842 -1.041852 -1.520004 11 6 0 -1.980632 0.812930 -0.656909 12 1 0 -2.526301 1.441982 -1.351400 13 1 0 -0.808282 2.417951 0.204807 14 1 0 -1.095761 -2.423519 -0.167533 15 6 0 0.632291 0.776389 -0.921819 16 1 0 0.430239 1.543245 -1.649887 17 6 0 0.631850 -0.621288 -1.054752 18 1 0 0.302267 -1.287934 -1.824308 19 8 0 1.714941 1.154474 -0.087905 20 8 0 1.677276 -1.167773 -0.290395 21 6 0 2.379581 -0.060395 0.340852 22 1 0 3.408120 -0.045322 -0.044906 23 1 0 2.277079 -0.155627 1.428994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9019476 1.0937901 1.0186407 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 383.1471442301 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.019931 0.001087 -0.010262 Ang= 2.57 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) = -0.504568254541E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-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 0.000296923 -0.000004128 0.000307208 2 6 0.002770454 -0.001089422 -0.001719688 3 6 0.001546766 0.000283330 -0.000468096 4 6 0.000089797 -0.000316866 0.000088860 5 1 0.000465155 -0.000166940 -0.000250134 6 1 0.000119047 0.000074117 0.000298275 7 1 -0.000391004 -0.000153980 0.000356603 8 1 -0.000243960 0.000089868 -0.000434319 9 6 -0.001970149 0.004296463 0.001921211 10 1 0.000193063 0.000074080 0.000250621 11 6 -0.001707287 -0.002788171 0.000656608 12 1 0.000390257 -0.000106687 0.000285859 13 1 0.000280498 -0.000165802 -0.000195730 14 1 -0.000418695 -0.000159612 -0.000325137 15 6 -0.001138953 0.004175666 -0.000554037 16 1 0.000461257 -0.000134723 0.000317999 17 6 -0.000022681 -0.003618987 0.000003099 18 1 -0.000587820 -0.000196988 -0.000192145 19 8 -0.000510995 0.000007768 -0.000099834 20 8 0.000026162 -0.000021743 -0.000647085 21 6 0.000228927 -0.000121165 0.000216117 22 1 -0.000060982 0.000038694 0.000177752 23 1 0.000184223 0.000005229 0.000005992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296463 RMS 0.001126149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434347 RMS 0.000476987 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06798 0.00130 0.00304 0.00423 0.00895 Eigenvalues --- 0.01087 0.01333 0.01547 0.01770 0.02078 Eigenvalues --- 0.02335 0.02369 0.02594 0.02988 0.03122 Eigenvalues --- 0.03262 0.03505 0.03762 0.04197 0.04226 Eigenvalues --- 0.04309 0.05279 0.05680 0.05987 0.06483 Eigenvalues --- 0.06662 0.06756 0.06992 0.07050 0.07583 Eigenvalues --- 0.08039 0.08591 0.08987 0.09091 0.10098 Eigenvalues --- 0.10152 0.10405 0.12095 0.14591 0.19432 Eigenvalues --- 0.23599 0.24105 0.24335 0.25119 0.25220 Eigenvalues --- 0.25238 0.25982 0.26234 0.26386 0.26669 Eigenvalues --- 0.26893 0.27493 0.28749 0.31528 0.32026 Eigenvalues --- 0.32253 0.33314 0.33790 0.35134 0.37642 Eigenvalues --- 0.43392 0.46737 0.60938 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 R18 1 0.60642 0.48715 0.17267 -0.15436 -0.13589 D65 D72 D44 R9 D1 1 0.13328 -0.12481 0.12069 -0.11795 0.11741 RFO step: Lambda0=4.906313616D-05 Lambda=-3.73441509D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01718153 RMS(Int)= 0.00028476 Iteration 2 RMS(Cart)= 0.00027168 RMS(Int)= 0.00014798 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84055 0.00031 0.00000 0.00499 0.00495 2.84549 R2 2.91007 0.00010 0.00000 0.00154 0.00148 2.91155 R3 2.09679 0.00004 0.00000 -0.00010 -0.00010 2.09670 R4 2.09854 -0.00002 0.00000 -0.00098 -0.00098 2.09755 R5 2.62479 -0.00343 0.00000 -0.00547 -0.00540 2.61939 R6 2.05692 -0.00008 0.00000 0.00069 0.00069 2.05761 R7 4.23029 0.00115 0.00000 -0.07845 -0.07850 4.15179 R8 2.85509 -0.00012 0.00000 -0.00305 -0.00305 2.85204 R9 2.63756 -0.00171 0.00000 -0.00504 -0.00493 2.63263 R10 2.06131 0.00013 0.00000 -0.00127 -0.00127 2.06004 R11 3.90706 0.00080 0.00000 0.06087 0.06084 3.96790 R12 2.09947 -0.00001 0.00000 -0.00069 -0.00069 2.09878 R13 2.09206 0.00002 0.00000 0.00084 0.00084 2.09290 R14 2.05323 -0.00003 0.00000 -0.00032 -0.00032 2.05291 R15 2.65407 0.00231 0.00000 0.00115 0.00135 2.65542 R16 2.04909 0.00005 0.00000 0.00106 0.00106 2.05016 R17 2.03440 -0.00006 0.00000 -0.00272 -0.00272 2.03168 R18 2.65315 -0.00287 0.00000 -0.01117 -0.01120 2.64195 R19 2.67948 0.00038 0.00000 -0.00338 -0.00334 2.67613 R20 2.02232 -0.00017 0.00000 0.00182 0.00182 2.02414 R21 2.65626 -0.00023 0.00000 0.00642 0.00646 2.66272 R22 2.73944 -0.00040 0.00000 0.00169 0.00161 2.74106 R23 2.75018 -0.00025 0.00000 -0.00238 -0.00247 2.74771 R24 2.07606 0.00000 0.00000 -0.00015 -0.00015 2.07590 R25 2.07322 0.00003 0.00000 0.00026 0.00026 2.07348 A1 1.96581 0.00013 0.00000 0.00178 0.00159 1.96740 A2 1.89602 -0.00007 0.00000 -0.00410 -0.00404 1.89198 A3 1.91299 -0.00004 0.00000 0.00060 0.00067 1.91366 A4 1.91569 0.00008 0.00000 -0.00030 -0.00021 1.91548 A5 1.93040 -0.00019 0.00000 -0.00182 -0.00180 1.92860 A6 1.83830 0.00008 0.00000 0.00391 0.00389 1.84218 A7 2.12206 0.00006 0.00000 -0.00962 -0.01013 2.11193 A8 2.00527 0.00012 0.00000 -0.00096 -0.00088 2.00439 A9 1.63598 -0.00026 0.00000 0.02203 0.02218 1.65816 A10 2.10432 -0.00018 0.00000 0.00264 0.00274 2.10706 A11 1.63770 0.00022 0.00000 0.01867 0.01880 1.65650 A12 1.74067 0.00003 0.00000 -0.01859 -0.01864 1.72203 A13 2.07824 0.00001 0.00000 0.00496 0.00467 2.08291 A14 1.99719 0.00003 0.00000 0.00550 0.00537 2.00256 A15 1.74825 -0.00019 0.00000 -0.01604 -0.01593 1.73232 A16 2.10683 -0.00004 0.00000 0.00292 0.00287 2.10970 A17 1.68822 0.00000 0.00000 -0.00956 -0.00956 1.67866 A18 1.69857 0.00021 0.00000 -0.00287 -0.00286 1.69571 A19 1.97083 -0.00028 0.00000 -0.00188 -0.00204 1.96878 A20 1.90884 0.00009 0.00000 0.00067 0.00072 1.90956 A21 1.93036 0.00010 0.00000 0.00047 0.00051 1.93087 A22 1.87231 0.00017 0.00000 0.00526 0.00531 1.87762 A23 1.92556 0.00000 0.00000 -0.00287 -0.00283 1.92274 A24 1.85107 -0.00006 0.00000 -0.00143 -0.00145 1.84962 A25 2.10883 -0.00008 0.00000 0.00330 0.00329 2.11212 A26 2.06904 0.00005 0.00000 -0.00375 -0.00376 2.06528 A27 2.09250 0.00003 0.00000 0.00035 0.00038 2.09287 A28 2.05107 -0.00011 0.00000 0.00275 0.00278 2.05385 A29 2.11565 0.00007 0.00000 0.00041 0.00040 2.11605 A30 2.10096 0.00004 0.00000 -0.00220 -0.00221 2.09875 A31 1.59035 -0.00025 0.00000 -0.02735 -0.02710 1.56325 A32 1.90215 0.00046 0.00000 -0.00509 -0.00519 1.89696 A33 1.78864 -0.00049 0.00000 -0.00957 -0.00948 1.77916 A34 2.27186 -0.00014 0.00000 0.01496 0.01449 2.28635 A35 1.92955 -0.00004 0.00000 0.00629 0.00575 1.93530 A36 1.89798 0.00029 0.00000 0.00579 0.00576 1.90374 A37 1.85585 0.00007 0.00000 0.00901 0.00891 1.86476 A38 1.45835 0.00016 0.00000 0.04108 0.04133 1.49969 A39 1.79240 -0.00026 0.00000 -0.00212 -0.00205 1.79036 A40 2.32997 -0.00012 0.00000 -0.00841 -0.00946 2.32050 A41 1.91274 0.00029 0.00000 -0.00240 -0.00247 1.91026 A42 1.95832 -0.00020 0.00000 -0.01226 -0.01278 1.94554 A43 1.87608 -0.00015 0.00000 -0.00213 -0.00205 1.87402 A44 1.87438 0.00008 0.00000 -0.00029 -0.00022 1.87417 A45 1.86308 -0.00051 0.00000 -0.00078 -0.00085 1.86222 A46 1.89009 0.00013 0.00000 -0.00013 -0.00010 1.88999 A47 1.89997 0.00014 0.00000 -0.00091 -0.00091 1.89906 A48 1.88592 0.00007 0.00000 0.00134 0.00135 1.88727 A49 1.89554 0.00013 0.00000 0.00077 0.00078 1.89632 A50 2.02298 -0.00001 0.00000 -0.00033 -0.00033 2.02265 D1 -0.46320 -0.00037 0.00000 -0.04771 -0.04769 -0.51089 D2 3.01626 -0.00033 0.00000 -0.02327 -0.02335 2.99291 D3 1.22666 -0.00026 0.00000 -0.01317 -0.01326 1.21339 D4 1.66286 -0.00023 0.00000 -0.04979 -0.04975 1.61311 D5 -1.14088 -0.00020 0.00000 -0.02535 -0.02540 -1.16628 D6 -2.93047 -0.00012 0.00000 -0.01525 -0.01532 -2.94579 D7 -2.62024 -0.00019 0.00000 -0.04706 -0.04698 -2.66723 D8 0.85921 -0.00015 0.00000 -0.02262 -0.02264 0.83657 D9 -0.93039 -0.00008 0.00000 -0.01251 -0.01256 -0.94295 D10 -0.13423 0.00018 0.00000 0.04523 0.04523 -0.08900 D11 1.94912 0.00027 0.00000 0.05111 0.05111 2.00023 D12 -2.30166 0.00031 0.00000 0.05004 0.05006 -2.25159 D13 -2.24910 0.00012 0.00000 0.04946 0.04946 -2.19964 D14 -0.16575 0.00022 0.00000 0.05534 0.05534 -0.11041 D15 1.86666 0.00025 0.00000 0.05427 0.05430 1.92096 D16 2.01312 0.00008 0.00000 0.04594 0.04591 2.05903 D17 -2.18672 0.00018 0.00000 0.05182 0.05178 -2.13493 D18 -0.15431 0.00022 0.00000 0.05075 0.05074 -0.10357 D19 -2.75377 0.00016 0.00000 0.02525 0.02517 -2.72861 D20 0.55938 0.00017 0.00000 0.02592 0.02576 0.58514 D21 0.03110 0.00018 0.00000 -0.00142 -0.00149 0.02961 D22 -2.93894 0.00019 0.00000 -0.00075 -0.00089 -2.93983 D23 1.84051 0.00031 0.00000 -0.01115 -0.01114 1.82937 D24 -1.12952 0.00033 0.00000 -0.01048 -0.01055 -1.14007 D25 -1.13003 0.00001 0.00000 0.00120 0.00115 -1.12888 D26 2.82262 0.00008 0.00000 -0.00328 -0.00365 2.81897 D27 0.87884 0.00025 0.00000 0.00111 0.00097 0.87981 D28 0.99987 0.00007 0.00000 -0.00364 -0.00346 0.99641 D29 -1.33067 0.00014 0.00000 -0.00812 -0.00826 -1.33893 D30 3.00874 0.00031 0.00000 -0.00374 -0.00365 3.00509 D31 3.12767 -0.00006 0.00000 0.00018 0.00029 3.12796 D32 0.79713 0.00001 0.00000 -0.00430 -0.00451 0.79262 D33 -1.14665 0.00018 0.00000 0.00009 0.00010 -1.14654 D34 0.68232 -0.00009 0.00000 -0.02719 -0.02721 0.65511 D35 -1.42201 -0.00015 0.00000 -0.03042 -0.03044 -1.45245 D36 2.85238 -0.00017 0.00000 -0.03016 -0.03020 2.82218 D37 -2.92297 -0.00012 0.00000 0.00226 0.00231 -2.92066 D38 1.25588 -0.00018 0.00000 -0.00097 -0.00093 1.25496 D39 -0.75291 -0.00020 0.00000 -0.00071 -0.00068 -0.75359 D40 -1.12661 0.00003 0.00000 -0.00754 -0.00753 -1.13414 D41 3.05224 -0.00003 0.00000 -0.01077 -0.01076 3.04149 D42 1.04345 -0.00005 0.00000 -0.01051 -0.01051 1.03293 D43 -0.64174 -0.00018 0.00000 0.00265 0.00273 -0.63902 D44 2.68747 -0.00019 0.00000 -0.00290 -0.00291 2.68456 D45 2.99328 -0.00017 0.00000 -0.02943 -0.02936 2.96392 D46 0.03931 -0.00018 0.00000 -0.03498 -0.03499 0.00432 D47 1.20137 -0.00041 0.00000 -0.02069 -0.02059 1.18078 D48 -1.75260 -0.00042 0.00000 -0.02624 -0.02622 -1.77882 D49 -2.87519 0.00009 0.00000 0.00146 0.00152 -2.87367 D50 1.07710 0.00021 0.00000 0.00007 0.00011 1.07721 D51 -0.93183 -0.00006 0.00000 0.00020 0.00021 -0.93162 D52 1.29236 0.00014 0.00000 0.00291 0.00298 1.29535 D53 -1.03853 0.00026 0.00000 0.00152 0.00157 -1.03696 D54 -3.04746 -0.00002 0.00000 0.00165 0.00167 -3.04579 D55 -0.84134 0.00013 0.00000 0.00269 0.00275 -0.83859 D56 3.11095 0.00025 0.00000 0.00130 0.00135 3.11229 D57 1.10202 -0.00002 0.00000 0.00143 0.00144 1.10346 D58 0.01171 0.00002 0.00000 -0.00469 -0.00473 0.00698 D59 2.96733 0.00003 0.00000 0.00110 0.00113 2.96847 D60 -2.95998 0.00004 0.00000 -0.00433 -0.00444 -2.96441 D61 -0.00435 0.00005 0.00000 0.00146 0.00142 -0.00293 D62 0.01620 0.00008 0.00000 0.00436 0.00432 0.02053 D63 1.70414 0.00033 0.00000 0.06890 0.06862 1.77275 D64 -1.90940 0.00021 0.00000 0.00346 0.00344 -1.90597 D65 -1.87765 0.00008 0.00000 0.03972 0.03998 -1.83767 D66 -0.18972 0.00033 0.00000 0.10427 0.10427 -0.08544 D67 2.47993 0.00021 0.00000 0.03883 0.03909 2.51902 D68 1.95325 -0.00012 0.00000 -0.00645 -0.00646 1.94679 D69 -2.64200 0.00013 0.00000 0.05809 0.05784 -2.58417 D70 0.02764 0.00001 0.00000 -0.00735 -0.00734 0.02030 D71 1.98054 0.00023 0.00000 -0.00277 -0.00286 1.97769 D72 -2.62726 -0.00025 0.00000 -0.03503 -0.03496 -2.66222 D73 -0.03141 -0.00017 0.00000 0.00523 0.00525 -0.02616 D74 -1.97979 0.00007 0.00000 -0.00179 -0.00170 -1.98148 D75 -0.01252 0.00014 0.00000 0.00646 0.00643 -0.00609 D76 2.76488 0.00004 0.00000 -0.04355 -0.04352 2.72135 D77 0.02336 0.00024 0.00000 -0.00141 -0.00141 0.02194 D78 2.05016 0.00013 0.00000 -0.00032 -0.00033 2.04983 D79 -2.01969 0.00029 0.00000 -0.00142 -0.00141 -2.02110 D80 -0.00688 -0.00025 0.00000 -0.00306 -0.00304 -0.00991 D81 -2.03646 -0.00018 0.00000 -0.00318 -0.00316 -2.03961 D82 2.03910 -0.00030 0.00000 -0.00416 -0.00416 2.03494 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.079183 0.001800 NO RMS Displacement 0.017185 0.001200 NO Predicted change in Energy=-1.770713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137492 -0.038056 -0.013472 2 6 0 -0.722722 0.534130 -1.343101 3 6 0 -0.808855 -2.174637 -1.348041 4 6 0 -1.118925 -1.578580 0.003390 5 1 0 -0.451621 0.353697 0.765730 6 1 0 -2.144488 0.341572 0.258356 7 1 0 -0.339580 -1.930565 0.712061 8 1 0 -2.079669 -1.976262 0.384722 9 6 0 0.160485 -0.144462 -2.168204 10 1 0 0.751732 0.384259 -2.910529 11 6 0 0.124045 -1.549170 -2.172234 12 1 0 0.682168 -2.108236 -2.915836 13 1 0 -0.997680 -3.245255 -1.428624 14 1 0 -0.861654 1.609557 -1.441706 15 6 0 -2.507948 -1.529459 -2.399544 16 1 0 -2.285255 -2.237314 -3.177510 17 6 0 -2.524950 -0.131537 -2.408849 18 1 0 -2.263191 0.596682 -3.149455 19 8 0 -3.558838 -1.999626 -1.574894 20 8 0 -3.562717 0.330629 -1.575264 21 6 0 -4.230955 -0.837722 -1.025167 22 1 0 -5.269245 -0.838261 -1.383920 23 1 0 -4.100503 -0.836093 0.064289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505770 0.000000 3 C 2.540483 2.710140 0.000000 4 C 1.540728 2.536446 1.509237 0.000000 5 H 1.109525 2.133827 3.314833 2.181777 0.000000 6 H 1.109977 2.150154 3.270433 2.191750 1.767307 7 H 2.178222 3.231905 2.126926 1.110625 2.287638 8 H 2.191551 3.335977 2.157959 1.107517 2.867824 9 C 2.517724 1.386122 2.394555 2.899897 3.038223 10 H 3.484316 2.157152 3.380051 3.980329 3.868316 11 C 2.921505 2.396792 1.393128 2.505830 3.547383 12 H 4.002565 3.380726 2.164611 3.470786 4.571709 13 H 3.508323 3.790338 1.090125 2.200721 4.250392 14 H 2.197855 1.088838 3.785721 3.509802 2.572564 15 C 3.129820 2.926004 2.099721 2.775949 4.218260 16 H 4.020601 3.672528 2.351732 3.451432 5.062084 17 C 2.769767 2.197033 2.871332 3.144795 3.822577 18 H 3.391826 2.374842 3.611149 3.997693 4.320822 19 O 3.485500 3.810144 2.764868 2.936228 4.546587 20 O 2.908064 2.856725 3.729844 3.479848 3.893546 21 C 3.351493 3.780312 3.688137 3.360287 4.348581 22 H 4.426041 4.749315 4.656422 4.438227 5.408443 23 H 3.069583 3.907385 3.823784 3.073239 3.901533 6 7 8 9 10 6 H 0.000000 7 H 2.937031 0.000000 8 H 2.322181 1.771200 0.000000 9 C 3.381910 3.425807 3.858913 0.000000 10 H 4.293220 4.435372 4.944448 1.086354 0.000000 11 C 3.824776 2.946111 3.402468 1.405186 2.162687 12 H 4.905817 3.773218 4.305676 2.165067 2.493471 13 H 4.126306 2.596929 2.463589 3.391643 4.293001 14 H 2.478641 4.176570 4.204462 2.156188 2.502361 15 C 3.270672 3.813764 2.852226 3.015339 3.814307 16 H 4.298330 4.359875 3.577696 3.373481 4.020848 17 C 2.735428 4.213363 3.377177 2.696226 3.354754 18 H 3.419408 4.999857 4.375401 2.717784 3.031826 19 O 3.292780 3.949501 2.455317 4.198454 5.103709 20 O 2.318115 4.553402 3.370864 3.799936 4.516666 21 C 2.718734 4.399440 2.812845 4.590412 5.465803 22 H 3.721986 5.466980 3.820542 5.529776 6.330660 23 H 2.291408 3.970141 2.342314 4.859875 5.820909 11 12 13 14 15 11 C 0.000000 12 H 1.084897 0.000000 13 H 2.165162 2.515253 0.000000 14 H 3.388632 4.287007 4.856735 0.000000 15 C 2.641863 3.283044 2.483455 3.671670 0.000000 16 H 2.699787 2.981734 2.394243 4.453995 1.075119 17 C 3.013775 3.801313 3.603975 2.594865 1.398057 18 H 3.355374 4.005783 4.395823 2.430355 2.267764 19 O 3.758105 4.449276 2.851757 4.507632 1.416148 20 O 4.181175 5.075849 4.403165 2.991527 2.291703 21 C 4.559380 5.415498 4.051304 4.185077 2.310014 22 H 5.496763 6.275262 4.903253 5.042024 3.022252 23 H 4.832940 5.776974 4.202424 4.328898 3.014542 16 17 18 19 20 16 H 0.000000 17 C 2.254460 0.000000 18 H 2.834221 1.071130 0.000000 19 O 2.060797 2.292197 3.301328 0.000000 20 O 3.285335 1.409049 2.058550 2.330258 0.000000 21 C 3.221363 2.307321 3.231442 1.450504 1.454027 22 H 3.752133 3.013485 3.769952 2.076230 2.077295 23 H 3.970869 3.015821 3.969472 2.081858 2.082927 21 22 23 21 C 0.000000 22 H 1.098521 0.000000 23 H 1.097240 1.860987 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 -0.705198 -0.848143 1.387036 2 6 0 -1.154089 -1.354377 0.041835 3 6 0 -1.040706 1.350818 0.159821 4 6 0 -0.707827 0.690055 1.475260 5 1 0 -1.378161 -1.269275 2.162157 6 1 0 0.303496 -1.249101 1.619023 7 1 0 -1.468231 1.015949 2.216249 8 1 0 0.264827 1.060895 1.853431 9 6 0 -2.047846 -0.630309 -0.731637 10 1 0 -2.660158 -1.118700 -1.484441 11 6 0 -1.997304 0.772690 -0.671739 12 1 0 -2.565533 1.370633 -1.376424 13 1 0 -0.842837 2.422255 0.124545 14 1 0 -1.028176 -2.425309 -0.109226 15 6 0 0.628887 0.739548 -0.957154 16 1 0 0.396764 1.484648 -1.696630 17 6 0 0.631555 -0.656543 -1.031225 18 1 0 0.346660 -1.347291 -1.798702 19 8 0 1.701883 1.161453 -0.134870 20 8 0 1.682199 -1.166226 -0.242687 21 6 0 2.373832 -0.030722 0.345927 22 1 0 3.404159 -0.023038 -0.035015 23 1 0 2.266714 -0.081583 1.436741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9033203 1.0970400 1.0219175 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 383.3707198455 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.017021 -0.000152 -0.004616 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524547032563E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 -0.000103320 0.000076564 0.000045916 2 6 0.000015677 0.000920844 0.001505264 3 6 0.001843539 0.000036209 -0.000071339 4 6 -0.000213689 0.000044799 -0.000074659 5 1 0.000307548 -0.000147183 -0.000226451 6 1 0.000163138 0.000146460 0.000309596 7 1 -0.000243771 -0.000189884 0.000133771 8 1 -0.000182770 0.000159225 -0.000250879 9 6 0.000842316 0.001929303 -0.000792738 10 1 0.000058413 0.000033587 0.000043226 11 6 -0.000832018 -0.002740455 0.000229021 12 1 0.000071531 -0.000058702 0.000090837 13 1 0.000487297 -0.000138127 0.000102029 14 1 -0.000177417 0.000060836 -0.000075385 15 6 -0.001239167 -0.001055057 -0.000482148 16 1 0.000157446 -0.000230283 0.000075910 17 6 -0.000736986 0.000871518 -0.000450440 18 1 0.000511455 0.000083796 -0.000157611 19 8 -0.000319554 -0.000091140 -0.000321670 20 8 -0.000589239 0.000226176 -0.000156678 21 6 0.000100452 0.000064788 0.000406272 22 1 -0.000055367 -0.000011981 0.000138849 23 1 0.000134486 0.000008708 -0.000020693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740455 RMS 0.000618605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303351 RMS 0.000303402 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06749 0.00073 0.00305 0.00423 0.00846 Eigenvalues --- 0.01090 0.01306 0.01532 0.01752 0.02077 Eigenvalues --- 0.02342 0.02371 0.02593 0.02988 0.03122 Eigenvalues --- 0.03265 0.03508 0.03766 0.04201 0.04251 Eigenvalues --- 0.04304 0.05275 0.05680 0.06000 0.06482 Eigenvalues --- 0.06664 0.06753 0.07000 0.07051 0.07584 Eigenvalues --- 0.08038 0.08591 0.08988 0.09092 0.10105 Eigenvalues --- 0.10156 0.10411 0.12111 0.14615 0.19450 Eigenvalues --- 0.23599 0.24110 0.24342 0.25120 0.25220 Eigenvalues --- 0.25238 0.25983 0.26235 0.26386 0.26673 Eigenvalues --- 0.26893 0.27494 0.28750 0.31530 0.32029 Eigenvalues --- 0.32267 0.33333 0.33812 0.35140 0.37666 Eigenvalues --- 0.43394 0.46744 0.60934 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D65 D69 1 0.62067 0.47136 0.18335 0.14412 -0.14219 R18 D72 D44 R9 D43 1 -0.13752 -0.13085 0.12193 -0.11876 0.10978 RFO step: Lambda0=2.166953918D-05 Lambda=-3.56927776D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02880774 RMS(Int)= 0.00068525 Iteration 2 RMS(Cart)= 0.00076777 RMS(Int)= 0.00031299 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84549 -0.00003 0.00000 0.00247 0.00245 2.84794 R2 2.91155 0.00035 0.00000 0.00043 0.00032 2.91187 R3 2.09670 -0.00002 0.00000 0.00071 0.00071 2.09741 R4 2.09755 -0.00002 0.00000 -0.00211 -0.00211 2.09545 R5 2.61939 0.00104 0.00000 0.01439 0.01452 2.63391 R6 2.05761 0.00009 0.00000 0.00143 0.00143 2.05903 R7 4.15179 0.00100 0.00000 -0.11872 -0.11885 4.03294 R8 2.85204 0.00026 0.00000 -0.00477 -0.00484 2.84721 R9 2.63263 -0.00077 0.00000 -0.00727 -0.00703 2.62560 R10 2.06004 0.00004 0.00000 -0.00220 -0.00220 2.05784 R11 3.96790 0.00132 0.00000 0.10873 0.10869 4.07659 R12 2.09878 -0.00003 0.00000 -0.00047 -0.00047 2.09831 R13 2.09290 0.00001 0.00000 0.00181 0.00181 2.09472 R14 2.05291 0.00002 0.00000 -0.00218 -0.00218 2.05074 R15 2.65542 0.00230 0.00000 0.00123 0.00163 2.65705 R16 2.05016 0.00000 0.00000 0.00138 0.00138 2.05154 R17 2.03168 0.00013 0.00000 -0.00506 -0.00506 2.02662 R18 2.64195 0.00136 0.00000 0.00912 0.00907 2.65101 R19 2.67613 0.00013 0.00000 -0.01084 -0.01075 2.66539 R20 2.02414 0.00029 0.00000 0.00435 0.00435 2.02849 R21 2.66272 0.00039 0.00000 0.00837 0.00843 2.67114 R22 2.74106 0.00029 0.00000 0.00434 0.00417 2.74523 R23 2.74771 0.00018 0.00000 -0.00362 -0.00381 2.74390 R24 2.07590 0.00001 0.00000 -0.00025 -0.00025 2.07566 R25 2.07348 0.00000 0.00000 0.00012 0.00012 2.07360 A1 1.96740 0.00007 0.00000 0.00086 0.00001 1.96741 A2 1.89198 -0.00004 0.00000 -0.00662 -0.00638 1.88560 A3 1.91366 -0.00003 0.00000 0.00354 0.00382 1.91748 A4 1.91548 -0.00005 0.00000 -0.00208 -0.00184 1.91364 A5 1.92860 0.00003 0.00000 0.00060 0.00085 1.92945 A6 1.84218 0.00002 0.00000 0.00372 0.00360 1.84579 A7 2.11193 -0.00013 0.00000 -0.01364 -0.01475 2.09719 A8 2.00439 0.00013 0.00000 0.00179 0.00197 2.00636 A9 1.65816 -0.00001 0.00000 0.04166 0.04187 1.70004 A10 2.10706 0.00000 0.00000 -0.00173 -0.00163 2.10542 A11 1.65650 -0.00001 0.00000 0.01592 0.01620 1.67270 A12 1.72203 -0.00001 0.00000 -0.02096 -0.02108 1.70095 A13 2.08291 0.00009 0.00000 0.01688 0.01590 2.09880 A14 2.00256 0.00007 0.00000 0.00113 0.00108 2.00364 A15 1.73232 -0.00032 0.00000 -0.03239 -0.03219 1.70012 A16 2.10970 -0.00018 0.00000 0.00108 0.00100 2.11070 A17 1.67866 0.00026 0.00000 -0.01821 -0.01783 1.66083 A18 1.69571 0.00010 0.00000 0.00723 0.00711 1.70281 A19 1.96878 0.00041 0.00000 0.00262 0.00171 1.97050 A20 1.90956 -0.00007 0.00000 0.00173 0.00194 1.91151 A21 1.93087 -0.00015 0.00000 -0.00135 -0.00105 1.92982 A22 1.87762 -0.00021 0.00000 0.00427 0.00454 1.88216 A23 1.92274 -0.00006 0.00000 -0.00435 -0.00407 1.91867 A24 1.84962 0.00007 0.00000 -0.00305 -0.00319 1.84643 A25 2.11212 0.00013 0.00000 0.00121 0.00123 2.11335 A26 2.06528 -0.00029 0.00000 -0.00716 -0.00726 2.05802 A27 2.09287 0.00017 0.00000 0.00442 0.00447 2.09735 A28 2.05385 -0.00004 0.00000 0.00439 0.00442 2.05826 A29 2.11605 -0.00003 0.00000 -0.00164 -0.00166 2.11439 A30 2.09875 0.00010 0.00000 -0.00247 -0.00247 2.09628 A31 1.56325 -0.00011 0.00000 -0.03547 -0.03495 1.52831 A32 1.89696 -0.00017 0.00000 -0.02084 -0.02108 1.87588 A33 1.77916 0.00024 0.00000 0.00119 0.00135 1.78051 A34 2.28635 0.00022 0.00000 0.01944 0.01826 2.30461 A35 1.93530 0.00004 0.00000 0.01202 0.01132 1.94662 A36 1.90374 -0.00020 0.00000 0.00405 0.00390 1.90763 A37 1.86476 0.00006 0.00000 0.01979 0.01960 1.88437 A38 1.49969 -0.00006 0.00000 0.04221 0.04298 1.54267 A39 1.79036 -0.00001 0.00000 -0.00112 -0.00095 1.78940 A40 2.32050 0.00002 0.00000 -0.02163 -0.02308 2.29743 A41 1.91026 -0.00014 0.00000 -0.00645 -0.00667 1.90360 A42 1.94554 0.00013 0.00000 -0.00445 -0.00542 1.94012 A43 1.87402 0.00013 0.00000 0.00074 0.00085 1.87487 A44 1.87417 0.00001 0.00000 0.00099 0.00102 1.87519 A45 1.86222 0.00019 0.00000 0.00069 0.00045 1.86268 A46 1.88999 -0.00004 0.00000 -0.00276 -0.00273 1.88725 A47 1.89906 -0.00004 0.00000 -0.00119 -0.00111 1.89795 A48 1.88727 -0.00001 0.00000 0.00159 0.00163 1.88890 A49 1.89632 -0.00006 0.00000 0.00145 0.00152 1.89784 A50 2.02265 0.00000 0.00000 0.00027 0.00027 2.02292 D1 -0.51089 -0.00003 0.00000 -0.07523 -0.07510 -0.58598 D2 2.99291 -0.00006 0.00000 -0.03562 -0.03560 2.95731 D3 1.21339 -0.00007 0.00000 -0.03301 -0.03318 1.18021 D4 1.61311 -0.00008 0.00000 -0.08192 -0.08184 1.53127 D5 -1.16628 -0.00011 0.00000 -0.04230 -0.04234 -1.20862 D6 -2.94579 -0.00012 0.00000 -0.03970 -0.03992 -2.98572 D7 -2.66723 -0.00009 0.00000 -0.07923 -0.07904 -2.74626 D8 0.83657 -0.00012 0.00000 -0.03962 -0.03954 0.79703 D9 -0.94295 -0.00013 0.00000 -0.03701 -0.03712 -0.98007 D10 -0.08900 0.00019 0.00000 0.08782 0.08780 -0.00120 D11 2.00023 0.00014 0.00000 0.09609 0.09600 2.09623 D12 -2.25159 0.00009 0.00000 0.09262 0.09267 -2.15892 D13 -2.19964 0.00023 0.00000 0.09714 0.09720 -2.10244 D14 -0.11041 0.00018 0.00000 0.10540 0.10540 -0.00501 D15 1.92096 0.00013 0.00000 0.10193 0.10207 2.02303 D16 2.05903 0.00022 0.00000 0.09350 0.09342 2.15244 D17 -2.13493 0.00017 0.00000 0.10176 0.10162 -2.03332 D18 -0.10357 0.00012 0.00000 0.09829 0.09829 -0.00528 D19 -2.72861 0.00000 0.00000 0.02376 0.02358 -2.70502 D20 0.58514 -0.00011 0.00000 0.03345 0.03314 0.61829 D21 0.02961 0.00006 0.00000 -0.01765 -0.01764 0.01196 D22 -2.93983 -0.00005 0.00000 -0.00797 -0.00808 -2.94791 D23 1.82937 0.00004 0.00000 -0.03285 -0.03281 1.79655 D24 -1.14007 -0.00007 0.00000 -0.02316 -0.02325 -1.16332 D25 -1.12888 0.00022 0.00000 0.01453 0.01462 -1.11425 D26 2.81897 0.00021 0.00000 0.01890 0.01828 2.83725 D27 0.87981 0.00008 0.00000 0.01453 0.01443 0.89423 D28 0.99641 0.00009 0.00000 0.00963 0.01000 1.00641 D29 -1.33893 0.00008 0.00000 0.01400 0.01365 -1.32528 D30 3.00509 -0.00004 0.00000 0.00963 0.00980 3.01489 D31 3.12796 0.00009 0.00000 0.00744 0.00777 3.13572 D32 0.79262 0.00008 0.00000 0.01181 0.01142 0.80404 D33 -1.14654 -0.00004 0.00000 0.00744 0.00757 -1.13898 D34 0.65511 -0.00006 0.00000 -0.06733 -0.06746 0.58765 D35 -1.45245 -0.00008 0.00000 -0.07400 -0.07407 -1.52652 D36 2.82218 0.00000 0.00000 -0.07047 -0.07066 2.75152 D37 -2.92066 -0.00016 0.00000 -0.02294 -0.02291 -2.94357 D38 1.25496 -0.00018 0.00000 -0.02961 -0.02952 1.22544 D39 -0.75359 -0.00011 0.00000 -0.02608 -0.02611 -0.77971 D40 -1.13414 -0.00020 0.00000 -0.03088 -0.03083 -1.16496 D41 3.04149 -0.00022 0.00000 -0.03755 -0.03743 3.00405 D42 1.03293 -0.00015 0.00000 -0.03402 -0.03403 0.99890 D43 -0.63902 0.00020 0.00000 0.02533 0.02561 -0.61341 D44 2.68456 0.00005 0.00000 0.02388 0.02402 2.70859 D45 2.96392 0.00025 0.00000 -0.02220 -0.02204 2.94188 D46 0.00432 0.00010 0.00000 -0.02365 -0.02363 -0.01931 D47 1.18078 0.00001 0.00000 -0.01950 -0.01942 1.16136 D48 -1.77882 -0.00014 0.00000 -0.02095 -0.02100 -1.79983 D49 -2.87367 0.00003 0.00000 0.01090 0.01124 -2.86243 D50 1.07721 -0.00010 0.00000 0.01232 0.01213 1.08934 D51 -0.93162 0.00006 0.00000 0.01536 0.01529 -0.91633 D52 1.29535 -0.00006 0.00000 0.00532 0.00558 1.30093 D53 -1.03696 -0.00019 0.00000 0.00674 0.00647 -1.03049 D54 -3.04579 -0.00003 0.00000 0.00978 0.00963 -3.03616 D55 -0.83859 0.00005 0.00000 0.00665 0.00698 -0.83161 D56 3.11229 -0.00008 0.00000 0.00807 0.00787 3.12016 D57 1.10346 0.00009 0.00000 0.01112 0.01102 1.11449 D58 0.00698 0.00002 0.00000 -0.01062 -0.01064 -0.00366 D59 2.96847 0.00016 0.00000 -0.00910 -0.00899 2.95947 D60 -2.96441 -0.00008 0.00000 -0.00073 -0.00086 -2.96527 D61 -0.00293 0.00006 0.00000 0.00079 0.00079 -0.00214 D62 0.02053 -0.00020 0.00000 -0.00811 -0.00815 0.01237 D63 1.77275 -0.00022 0.00000 0.06248 0.06173 1.83448 D64 -1.90597 -0.00015 0.00000 -0.01357 -0.01356 -1.91953 D65 -1.83767 0.00000 0.00000 0.05275 0.05331 -1.78436 D66 -0.08544 -0.00002 0.00000 0.12333 0.12318 0.03774 D67 2.51902 0.00005 0.00000 0.04729 0.04790 2.56692 D68 1.94679 -0.00009 0.00000 -0.01504 -0.01508 1.93171 D69 -2.58417 -0.00011 0.00000 0.05555 0.05480 -2.52937 D70 0.02030 -0.00004 0.00000 -0.02050 -0.02049 -0.00019 D71 1.97769 -0.00020 0.00000 -0.01834 -0.01856 1.95913 D72 -2.66222 -0.00022 0.00000 -0.05389 -0.05374 -2.71596 D73 -0.02616 -0.00005 0.00000 0.00302 0.00306 -0.02310 D74 -1.98148 0.00011 0.00000 0.01021 0.01043 -1.97106 D75 -0.00609 0.00012 0.00000 0.02952 0.02950 0.02341 D76 2.72135 0.00016 0.00000 -0.03469 -0.03515 2.68620 D77 0.02194 0.00013 0.00000 0.01477 0.01481 0.03675 D78 2.04983 0.00019 0.00000 0.01561 0.01558 2.06541 D79 -2.02110 0.00013 0.00000 0.01331 0.01335 -2.00775 D80 -0.00991 -0.00015 0.00000 -0.02689 -0.02696 -0.03687 D81 -2.03961 -0.00019 0.00000 -0.02483 -0.02482 -2.06443 D82 2.03494 -0.00013 0.00000 -0.02718 -0.02724 2.00771 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.124468 0.001800 NO RMS Displacement 0.028725 0.001200 NO Predicted change in Energy=-2.064665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130757 -0.047539 -0.009315 2 6 0 -0.767081 0.522680 -1.356104 3 6 0 -0.773153 -2.186583 -1.331413 4 6 0 -1.132975 -1.588378 0.003786 5 1 0 -0.397851 0.330843 0.733350 6 1 0 -2.116193 0.345860 0.312755 7 1 0 -0.396536 -1.954146 0.749980 8 1 0 -2.117323 -1.973612 0.337514 9 6 0 0.145162 -0.141233 -2.174469 10 1 0 0.721074 0.394959 -2.921791 11 6 0 0.138888 -1.547213 -2.161982 12 1 0 0.708927 -2.100940 -2.901596 13 1 0 -0.951153 -3.257645 -1.414949 14 1 0 -0.927520 1.595407 -1.459674 15 6 0 -2.518126 -1.523542 -2.412671 16 1 0 -2.265215 -2.240167 -3.169382 17 6 0 -2.509644 -0.120724 -2.406844 18 1 0 -2.275014 0.594196 -3.172408 19 8 0 -3.566499 -1.986794 -1.590654 20 8 0 -3.556294 0.343954 -1.578228 21 6 0 -4.221780 -0.821082 -1.023118 22 1 0 -5.265713 -0.815658 -1.364636 23 1 0 -4.073082 -0.827351 0.064043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507067 0.000000 3 C 2.539947 2.709382 0.000000 4 C 1.540896 2.537665 1.506678 0.000000 5 H 1.109899 2.130481 3.277427 2.180844 0.000000 6 H 1.108862 2.153243 3.304589 2.191678 1.769131 7 H 2.179624 3.272240 2.127924 1.110375 2.285050 8 H 2.191657 3.304991 2.153478 1.108477 2.902375 9 C 2.514884 1.393804 2.395308 2.910783 2.995519 10 H 3.479597 2.163861 3.380292 3.991256 3.823109 11 C 2.914618 2.398890 1.389410 2.511948 3.492582 12 H 3.995771 3.383863 2.160873 3.478012 4.511248 13 H 3.508967 3.785261 1.088961 2.198255 4.218836 14 H 2.200936 1.089593 3.787312 3.510045 2.586316 15 C 3.143167 2.893012 2.157238 2.786057 4.222767 16 H 4.010067 3.628458 2.367964 3.431588 5.032739 17 C 2.766737 2.134139 2.905121 3.140122 3.811090 18 H 3.424369 2.361766 3.657538 4.019464 4.341433 19 O 3.492017 3.766857 2.812455 2.936497 4.562102 20 O 2.915131 2.803746 3.769670 3.479820 3.913992 21 C 3.343739 3.721763 3.721917 3.344248 4.362860 22 H 4.418683 4.693497 4.697194 4.421447 5.423292 23 H 3.044793 3.843052 3.832016 3.037602 3.911101 6 7 8 9 10 6 H 0.000000 7 H 2.904894 0.000000 8 H 2.319604 1.769637 0.000000 9 C 3.396655 3.483173 3.845323 0.000000 10 H 4.302880 4.499916 4.928458 1.085203 0.000000 11 C 3.846224 2.988611 3.394081 1.406049 2.165243 12 H 4.929522 3.818063 4.300667 2.164947 2.496010 13 H 4.162634 2.587204 2.465730 3.389808 4.290504 14 H 2.473018 4.214718 4.169342 2.162753 2.509327 15 C 3.329288 3.832613 2.815444 3.010086 3.798982 16 H 4.339933 4.351456 3.520120 3.347431 3.990378 17 C 2.787243 4.218080 3.334458 2.665035 3.311894 18 H 3.497607 5.040620 4.351788 2.719189 3.013146 19 O 3.341800 3.940596 2.412078 4.186091 5.082121 20 O 2.376912 4.548174 3.333439 3.780435 4.483709 21 C 2.753145 4.365799 2.758330 4.567054 5.432819 22 H 3.752631 5.429239 3.761719 5.512553 6.303328 23 H 2.295146 3.906042 2.283351 4.824446 5.778684 11 12 13 14 15 11 C 0.000000 12 H 1.085628 0.000000 13 H 2.161441 2.510767 0.000000 14 H 3.392127 4.291862 4.853316 0.000000 15 C 2.668919 3.314560 2.541253 3.628509 0.000000 16 H 2.697175 2.989417 2.416621 4.407285 1.072439 17 C 3.018203 3.811199 3.640470 2.518999 1.402856 18 H 3.381348 4.030013 4.435984 2.398254 2.262989 19 O 3.774857 4.473351 2.913069 4.451240 1.410461 20 O 4.191855 5.091259 4.448026 2.913871 2.293824 21 C 4.565052 5.429419 4.097240 4.108790 2.307974 22 H 5.511864 6.301628 4.957950 4.964090 3.024684 23 H 4.818100 5.769286 4.223765 4.252768 3.006108 16 17 18 19 20 16 H 0.000000 17 C 2.265667 0.000000 18 H 2.834382 1.073429 0.000000 19 O 2.061533 2.294630 3.291108 0.000000 20 O 3.297929 1.413509 2.060512 2.330803 0.000000 21 C 3.232398 2.310110 3.226819 1.452713 1.452008 22 H 3.780122 3.027383 3.768290 2.076047 2.076640 23 H 3.964779 3.008147 3.965913 2.083017 2.082326 21 22 23 21 C 0.000000 22 H 1.098389 0.000000 23 H 1.097301 1.861083 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 -0.702592 -0.787689 1.426308 2 6 0 -1.089540 -1.355252 0.084893 3 6 0 -1.097287 1.353904 0.118973 4 6 0 -0.708252 0.753086 1.444773 5 1 0 -1.418817 -1.172512 2.181827 6 1 0 0.291020 -1.176909 1.727667 7 1 0 -1.431867 1.112368 2.206501 8 1 0 0.280392 1.142438 1.760543 9 6 0 -2.021114 -0.693441 -0.713145 10 1 0 -2.608703 -1.230155 -1.450941 11 6 0 -2.022019 0.712501 -0.695847 12 1 0 -2.609337 1.265690 -1.422226 13 1 0 -0.926612 2.426181 0.035733 14 1 0 -0.925498 -2.426748 -0.025560 15 6 0 0.629669 0.703890 -0.998516 16 1 0 0.358219 1.421726 -1.747617 17 6 0 0.628707 -0.698965 -0.997450 18 1 0 0.382917 -1.412517 -1.760785 19 8 0 1.691467 1.169937 -0.195532 20 8 0 1.693811 -1.160861 -0.191091 21 6 0 2.363873 0.005818 0.354988 22 1 0 3.400937 0.007138 -0.006891 23 1 0 2.236448 0.007588 1.444865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8983171 1.0985459 1.0242142 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 383.3780734165 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.021801 0.000396 -0.007070 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538399839530E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 -0.000014383 0.000043667 -0.000100081 2 6 0.001269549 -0.001219272 -0.002066678 3 6 -0.000509745 -0.000258426 -0.000035453 4 6 0.000013319 -0.000072023 0.000289041 5 1 0.000073498 -0.000050794 -0.000032568 6 1 0.000030562 0.000031921 0.000062098 7 1 -0.000078684 -0.000005646 0.000064722 8 1 -0.000050082 0.000030048 -0.000067206 9 6 -0.001710834 0.001564684 0.001209616 10 1 0.000145428 0.000028293 0.000254149 11 6 0.000139596 0.000135951 -0.000456888 12 1 0.000197556 0.000015663 0.000171023 13 1 0.000370870 -0.000267852 0.000013805 14 1 0.000431766 0.000067292 0.000327737 15 6 0.000409593 0.002402022 0.000710062 16 1 -0.000140932 -0.000090891 -0.000123402 17 6 -0.000246796 -0.002270498 0.000065418 18 1 0.000181243 0.000016075 0.000006332 19 8 -0.000380637 -0.000140901 -0.000085959 20 8 -0.000220125 -0.000014207 -0.000321672 21 6 0.000046210 0.000067057 0.000001238 22 1 -0.000048635 0.000031313 0.000102312 23 1 0.000091663 -0.000043477 0.000012353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402022 RMS 0.000633295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343049 RMS 0.000268048 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06742 0.00113 0.00306 0.00424 0.00829 Eigenvalues --- 0.01090 0.01307 0.01533 0.01751 0.02080 Eigenvalues --- 0.02343 0.02372 0.02591 0.02988 0.03122 Eigenvalues --- 0.03265 0.03508 0.03770 0.04196 0.04268 Eigenvalues --- 0.04300 0.05271 0.05680 0.06009 0.06482 Eigenvalues --- 0.06667 0.06753 0.07003 0.07050 0.07589 Eigenvalues --- 0.08036 0.08591 0.08988 0.09092 0.10107 Eigenvalues --- 0.10148 0.10413 0.12124 0.14632 0.19465 Eigenvalues --- 0.23607 0.24112 0.24347 0.25120 0.25220 Eigenvalues --- 0.25238 0.25989 0.26236 0.26387 0.26677 Eigenvalues --- 0.26894 0.27495 0.28767 0.31537 0.32053 Eigenvalues --- 0.32280 0.33361 0.33825 0.35146 0.37705 Eigenvalues --- 0.43401 0.46748 0.60939 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D65 D69 1 0.62159 0.47037 0.18646 0.14778 -0.13965 R18 D72 D44 R9 D43 1 -0.13699 -0.12948 0.12379 -0.11992 0.11125 RFO step: Lambda0=1.858478877D-06 Lambda=-7.65057806D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544383 RMS(Int)= 0.00001914 Iteration 2 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84794 0.00009 0.00000 0.00164 0.00164 2.84958 R2 2.91187 -0.00008 0.00000 0.00027 0.00027 2.91214 R3 2.09741 0.00001 0.00000 0.00021 0.00021 2.09762 R4 2.09545 0.00000 0.00000 -0.00035 -0.00035 2.09509 R5 2.63391 -0.00234 0.00000 -0.00686 -0.00685 2.62705 R6 2.05903 -0.00003 0.00000 0.00053 0.00053 2.05956 R7 4.03294 0.00023 0.00000 0.00004 0.00004 4.03298 R8 2.84721 0.00002 0.00000 0.00044 0.00044 2.84765 R9 2.62560 0.00034 0.00000 0.00147 0.00147 2.62707 R10 2.05784 0.00020 0.00000 0.00040 0.00040 2.05824 R11 4.07659 0.00004 0.00000 0.00244 0.00244 4.07903 R12 2.09831 -0.00001 0.00000 -0.00036 -0.00036 2.09795 R13 2.09472 0.00001 0.00000 0.00027 0.00027 2.09499 R14 2.05074 -0.00008 0.00000 0.00032 0.00032 2.05106 R15 2.65705 0.00019 0.00000 0.00016 0.00016 2.65720 R16 2.05154 -0.00002 0.00000 -0.00020 -0.00020 2.05134 R17 2.02662 0.00011 0.00000 0.00100 0.00100 2.02762 R18 2.65101 -0.00169 0.00000 -0.00606 -0.00606 2.64496 R19 2.66539 0.00031 0.00000 0.00150 0.00150 2.66689 R20 2.02849 0.00005 0.00000 0.00065 0.00065 2.02914 R21 2.67114 0.00007 0.00000 0.00005 0.00005 2.67119 R22 2.74523 -0.00015 0.00000 0.00021 0.00021 2.74544 R23 2.74390 -0.00016 0.00000 0.00017 0.00017 2.74406 R24 2.07566 0.00001 0.00000 -0.00017 -0.00017 2.07548 R25 2.07360 0.00002 0.00000 0.00025 0.00025 2.07385 A1 1.96741 0.00013 0.00000 0.00130 0.00130 1.96871 A2 1.88560 -0.00007 0.00000 -0.00125 -0.00125 1.88435 A3 1.91748 -0.00001 0.00000 0.00027 0.00027 1.91775 A4 1.91364 -0.00006 0.00000 -0.00095 -0.00095 1.91269 A5 1.92945 -0.00003 0.00000 0.00041 0.00040 1.92985 A6 1.84579 0.00003 0.00000 0.00009 0.00009 1.84588 A7 2.09719 0.00022 0.00000 -0.00015 -0.00016 2.09703 A8 2.00636 -0.00011 0.00000 -0.00393 -0.00394 2.00242 A9 1.70004 -0.00033 0.00000 -0.00064 -0.00065 1.69939 A10 2.10542 -0.00020 0.00000 0.00055 0.00052 2.10594 A11 1.67270 0.00024 0.00000 0.00101 0.00101 1.67370 A12 1.70095 0.00029 0.00000 0.00840 0.00841 1.70936 A13 2.09880 -0.00011 0.00000 -0.00007 -0.00007 2.09874 A14 2.00364 0.00004 0.00000 0.00189 0.00190 2.00554 A15 1.70012 -0.00012 0.00000 -0.00580 -0.00580 1.69433 A16 2.11070 0.00005 0.00000 -0.00221 -0.00222 2.10848 A17 1.66083 -0.00005 0.00000 0.00190 0.00188 1.66272 A18 1.70281 0.00024 0.00000 0.00473 0.00475 1.70756 A19 1.97050 -0.00033 0.00000 -0.00140 -0.00141 1.96909 A20 1.91151 0.00001 0.00000 0.00047 0.00048 1.91198 A21 1.92982 0.00016 0.00000 0.00015 0.00014 1.92996 A22 1.88216 0.00017 0.00000 0.00176 0.00176 1.88392 A23 1.91867 0.00006 0.00000 -0.00073 -0.00073 1.91793 A24 1.84643 -0.00005 0.00000 -0.00010 -0.00010 1.84633 A25 2.11335 -0.00017 0.00000 0.00127 0.00127 2.11462 A26 2.05802 0.00028 0.00000 0.00061 0.00061 2.05863 A27 2.09735 -0.00009 0.00000 -0.00099 -0.00099 2.09635 A28 2.05826 -0.00020 0.00000 0.00077 0.00076 2.05902 A29 2.11439 0.00015 0.00000 0.00007 0.00007 2.11446 A30 2.09628 0.00005 0.00000 -0.00007 -0.00007 2.09621 A31 1.52831 0.00000 0.00000 -0.00368 -0.00368 1.52463 A32 1.87588 0.00017 0.00000 0.00221 0.00219 1.87808 A33 1.78051 -0.00010 0.00000 0.00320 0.00320 1.78371 A34 2.30461 -0.00021 0.00000 0.00058 0.00058 2.30519 A35 1.94662 -0.00010 0.00000 -0.00222 -0.00221 1.94441 A36 1.90763 0.00024 0.00000 0.00086 0.00085 1.90849 A37 1.88437 0.00010 0.00000 -0.00057 -0.00058 1.88378 A38 1.54267 -0.00017 0.00000 -0.00319 -0.00318 1.53949 A39 1.78940 0.00005 0.00000 0.00170 0.00171 1.79111 A40 2.29743 -0.00003 0.00000 0.00161 0.00161 2.29904 A41 1.90360 0.00010 0.00000 0.00100 0.00100 1.90460 A42 1.94012 -0.00006 0.00000 -0.00127 -0.00127 1.93885 A43 1.87487 -0.00013 0.00000 -0.00099 -0.00100 1.87387 A44 1.87519 0.00006 0.00000 -0.00051 -0.00053 1.87466 A45 1.86268 -0.00028 0.00000 -0.00070 -0.00071 1.86196 A46 1.88725 0.00010 0.00000 0.00094 0.00095 1.88820 A47 1.89795 0.00003 0.00000 -0.00056 -0.00056 1.89740 A48 1.88890 0.00003 0.00000 -0.00023 -0.00023 1.88867 A49 1.89784 0.00011 0.00000 0.00056 0.00057 1.89841 A50 2.02292 -0.00002 0.00000 -0.00008 -0.00008 2.02284 D1 -0.58598 -0.00014 0.00000 -0.00226 -0.00226 -0.58824 D2 2.95731 0.00015 0.00000 0.00674 0.00673 2.96403 D3 1.18021 0.00001 0.00000 -0.00150 -0.00151 1.17870 D4 1.53127 -0.00017 0.00000 -0.00348 -0.00348 1.52779 D5 -1.20862 0.00011 0.00000 0.00551 0.00551 -1.20312 D6 -2.98572 -0.00003 0.00000 -0.00273 -0.00273 -2.98844 D7 -2.74626 -0.00018 0.00000 -0.00392 -0.00391 -2.75018 D8 0.79703 0.00010 0.00000 0.00508 0.00507 0.80210 D9 -0.98007 -0.00004 0.00000 -0.00316 -0.00316 -0.98323 D10 -0.00120 -0.00005 0.00000 0.00358 0.00358 0.00238 D11 2.09623 -0.00004 0.00000 0.00521 0.00522 2.10144 D12 -2.15892 -0.00001 0.00000 0.00545 0.00546 -2.15346 D13 -2.10244 -0.00001 0.00000 0.00496 0.00496 -2.09748 D14 -0.00501 0.00000 0.00000 0.00660 0.00660 0.00159 D15 2.02303 0.00004 0.00000 0.00684 0.00684 2.02986 D16 2.15244 0.00001 0.00000 0.00518 0.00518 2.15762 D17 -2.03332 0.00002 0.00000 0.00681 0.00681 -2.02650 D18 -0.00528 0.00006 0.00000 0.00705 0.00705 0.00178 D19 -2.70502 0.00016 0.00000 0.00483 0.00483 -2.70019 D20 0.61829 0.00004 0.00000 -0.00064 -0.00064 0.61765 D21 0.01196 -0.00011 0.00000 -0.00571 -0.00572 0.00624 D22 -2.94791 -0.00022 0.00000 -0.01119 -0.01119 -2.95911 D23 1.79655 0.00034 0.00000 0.00501 0.00502 1.80157 D24 -1.16332 0.00023 0.00000 -0.00047 -0.00046 -1.16378 D25 -1.11425 -0.00013 0.00000 0.00631 0.00631 -1.10795 D26 2.83725 -0.00006 0.00000 0.00606 0.00605 2.84330 D27 0.89423 0.00004 0.00000 0.00799 0.00799 0.90222 D28 1.00641 0.00009 0.00000 0.00624 0.00623 1.01264 D29 -1.32528 0.00016 0.00000 0.00599 0.00598 -1.31930 D30 3.01489 0.00026 0.00000 0.00792 0.00792 3.02281 D31 3.13572 -0.00001 0.00000 0.00872 0.00873 -3.13874 D32 0.80404 0.00006 0.00000 0.00847 0.00847 0.81251 D33 -1.13898 0.00016 0.00000 0.01041 0.01041 -1.12857 D34 0.58765 -0.00014 0.00000 -0.00447 -0.00447 0.58319 D35 -1.52652 -0.00006 0.00000 -0.00538 -0.00538 -1.53190 D36 2.75152 -0.00012 0.00000 -0.00584 -0.00584 2.74568 D37 -2.94357 -0.00019 0.00000 -0.00598 -0.00598 -2.94955 D38 1.22544 -0.00012 0.00000 -0.00689 -0.00689 1.21855 D39 -0.77971 -0.00018 0.00000 -0.00735 -0.00736 -0.78706 D40 -1.16496 0.00002 0.00000 -0.00312 -0.00310 -1.16807 D41 3.00405 0.00010 0.00000 -0.00403 -0.00402 3.00003 D42 0.99890 0.00003 0.00000 -0.00449 -0.00448 0.99442 D43 -0.61341 -0.00004 0.00000 0.00116 0.00116 -0.61225 D44 2.70859 -0.00009 0.00000 -0.00365 -0.00365 2.70494 D45 2.94188 0.00002 0.00000 0.00181 0.00181 2.94369 D46 -0.01931 -0.00003 0.00000 -0.00300 -0.00300 -0.02231 D47 1.16136 -0.00024 0.00000 -0.00452 -0.00452 1.15684 D48 -1.79983 -0.00029 0.00000 -0.00933 -0.00933 -1.80915 D49 -2.86243 0.00001 0.00000 0.00836 0.00836 -2.85407 D50 1.08934 0.00019 0.00000 0.00866 0.00866 1.09800 D51 -0.91633 -0.00010 0.00000 0.00543 0.00543 -0.91090 D52 1.30093 0.00015 0.00000 0.00911 0.00911 1.31004 D53 -1.03049 0.00034 0.00000 0.00941 0.00941 -1.02108 D54 -3.03616 0.00005 0.00000 0.00618 0.00618 -3.02998 D55 -0.83161 0.00007 0.00000 0.01007 0.01007 -0.82154 D56 3.12016 0.00026 0.00000 0.01037 0.01037 3.13052 D57 1.11449 -0.00004 0.00000 0.00714 0.00714 1.12163 D58 -0.00366 0.00001 0.00000 0.00068 0.00068 -0.00298 D59 2.95947 0.00007 0.00000 0.00545 0.00545 2.96493 D60 -2.96527 -0.00009 0.00000 -0.00498 -0.00498 -2.97025 D61 -0.00214 -0.00003 0.00000 -0.00021 -0.00021 -0.00234 D62 0.01237 0.00011 0.00000 -0.00713 -0.00713 0.00524 D63 1.83448 -0.00004 0.00000 -0.01143 -0.01143 1.82305 D64 -1.91953 -0.00004 0.00000 -0.00930 -0.00931 -1.92883 D65 -1.78436 0.00006 0.00000 -0.00431 -0.00431 -1.78867 D66 0.03774 -0.00009 0.00000 -0.00860 -0.00860 0.02914 D67 2.56692 -0.00009 0.00000 -0.00648 -0.00648 2.56044 D68 1.93171 0.00020 0.00000 -0.00196 -0.00196 1.92976 D69 -2.52937 0.00004 0.00000 -0.00625 -0.00626 -2.53562 D70 -0.00019 0.00004 0.00000 -0.00413 -0.00413 -0.00432 D71 1.95913 0.00012 0.00000 0.00277 0.00276 1.96189 D72 -2.71596 0.00006 0.00000 -0.00050 -0.00050 -2.71646 D73 -0.02310 -0.00012 0.00000 -0.00158 -0.00158 -0.02467 D74 -1.97106 -0.00013 0.00000 0.00757 0.00758 -1.96348 D75 0.02341 0.00005 0.00000 0.00814 0.00814 0.03155 D76 2.68620 0.00005 0.00000 0.01071 0.01070 2.69691 D77 0.03675 0.00013 0.00000 0.00643 0.00643 0.04318 D78 2.06541 0.00007 0.00000 0.00627 0.00627 2.07168 D79 -2.00775 0.00014 0.00000 0.00643 0.00643 -2.00132 D80 -0.03687 -0.00011 0.00000 -0.00890 -0.00890 -0.04576 D81 -2.06443 -0.00009 0.00000 -0.00953 -0.00952 -2.07395 D82 2.00771 -0.00017 0.00000 -0.00964 -0.00964 1.99807 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.023343 0.001800 NO RMS Displacement 0.005447 0.001200 NO Predicted change in Energy=-3.746379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133093 -0.050763 -0.011744 2 6 0 -0.769584 0.521657 -1.358616 3 6 0 -0.769861 -2.188033 -1.333496 4 6 0 -1.134892 -1.591743 0.001409 5 1 0 -0.398925 0.326884 0.730216 6 1 0 -2.117793 0.342741 0.311797 7 1 0 -0.402474 -1.957686 0.751185 8 1 0 -2.120994 -1.977477 0.329822 9 6 0 0.142725 -0.137733 -2.174390 10 1 0 0.721882 0.399992 -2.918341 11 6 0 0.141214 -1.543814 -2.162677 12 1 0 0.717593 -2.095054 -2.899073 13 1 0 -0.940699 -3.260315 -1.419074 14 1 0 -0.925956 1.595963 -1.454706 15 6 0 -2.519959 -1.524468 -2.408710 16 1 0 -2.269228 -2.245703 -3.162512 17 6 0 -2.510808 -0.124848 -2.409720 18 1 0 -2.271319 0.587706 -3.176469 19 8 0 -3.568797 -1.984586 -1.584166 20 8 0 -3.560231 0.345740 -1.587932 21 6 0 -4.222012 -0.815639 -1.020634 22 1 0 -5.267936 -0.812534 -1.355732 23 1 0 -4.066710 -0.814998 0.065756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507935 0.000000 3 C 2.539073 2.709806 0.000000 4 C 1.541037 2.539601 1.506911 0.000000 5 H 1.110011 2.130386 3.274341 2.180352 0.000000 6 H 1.108675 2.154056 3.305863 2.191955 1.769133 7 H 2.179958 3.276151 2.129302 1.110186 2.284669 8 H 2.191995 3.304965 2.153258 1.108622 2.904465 9 C 2.512432 1.390177 2.396591 2.912139 2.990985 10 H 3.477415 2.161485 3.381553 3.992437 3.817528 11 C 2.911971 2.396297 1.390186 2.512770 3.487133 12 H 3.992597 3.381106 2.161526 3.478192 4.503791 13 H 3.509817 3.786323 1.089173 2.199913 4.216748 14 H 2.199261 1.089871 3.789153 3.510754 2.581125 15 C 3.136981 2.890179 2.158528 2.780577 4.216532 16 H 4.004486 3.627844 2.365740 3.424147 5.026885 17 C 2.766565 2.134162 2.906181 3.139820 3.810946 18 H 3.423257 2.358847 3.654539 4.017508 4.340055 19 O 3.484944 3.764002 2.817493 2.931257 4.554925 20 O 2.921059 2.805573 3.777686 3.487423 3.920207 21 C 3.338311 3.717775 3.728096 3.343235 4.357388 22 H 4.414015 4.692040 4.703740 4.419395 5.418184 23 H 3.032519 3.832300 3.835667 3.033650 3.898468 6 7 8 9 10 6 H 0.000000 7 H 2.902989 0.000000 8 H 2.320290 1.769533 0.000000 9 C 3.394397 3.488332 3.844497 0.000000 10 H 4.301259 4.504246 4.927967 1.085372 0.000000 11 C 3.845157 2.992905 3.393848 1.406131 2.164852 12 H 4.928687 3.820707 4.300833 2.164889 2.495124 13 H 4.166951 2.587769 2.469293 3.390402 4.290666 14 H 2.472159 4.215258 4.169187 2.160029 2.507578 15 C 3.324059 3.828361 2.804273 3.011283 3.804313 16 H 4.335182 4.345658 3.505755 3.352230 4.000757 17 C 2.789222 4.218493 3.330058 2.663979 3.314277 18 H 3.500226 5.039649 4.347049 2.712570 3.010169 19 O 3.334148 3.934486 2.399903 4.187437 5.086861 20 O 2.385290 4.555070 3.338641 3.780154 4.484353 21 C 2.746808 4.362623 2.754610 4.565265 5.433336 22 H 3.746827 5.424315 3.755188 5.513694 6.307922 23 H 2.280170 3.898996 2.281863 4.816253 5.771624 11 12 13 14 15 11 C 0.000000 12 H 1.085521 0.000000 13 H 2.160985 2.509614 0.000000 14 H 3.390911 4.290811 4.856431 0.000000 15 C 2.672592 3.323818 2.546881 3.631536 0.000000 16 H 2.702323 3.002199 2.415368 4.413545 1.072969 17 C 3.017899 3.813627 3.643868 2.526855 1.399651 18 H 3.375125 4.025885 4.434665 2.406460 2.261096 19 O 3.780626 4.484899 2.926028 4.452156 1.411256 20 O 4.195408 5.096700 4.460280 2.918940 2.292057 21 C 4.568615 5.437383 4.111230 4.107094 2.307852 22 H 5.517684 6.312949 4.971984 4.966230 3.027704 23 H 4.817023 5.772201 4.237480 4.241329 3.003127 16 17 18 19 20 16 H 0.000000 17 C 2.263423 0.000000 18 H 2.833444 1.073774 0.000000 19 O 2.061125 2.293362 3.291742 0.000000 20 O 3.295690 1.413534 2.059925 2.330345 0.000000 21 C 3.232041 2.309756 3.228344 1.452823 1.452096 22 H 3.782946 3.030769 3.775641 2.076767 2.076481 23 H 3.962269 3.004184 3.962705 2.082809 2.082911 21 22 23 21 C 0.000000 22 H 1.098298 0.000000 23 H 1.097434 1.861069 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 -0.698639 -0.763263 1.437145 2 6 0 -1.085598 -1.354406 0.104974 3 6 0 -1.103811 1.355329 0.097632 4 6 0 -0.707378 0.777740 1.431804 5 1 0 -1.414809 -1.136852 2.198496 6 1 0 0.295209 -1.146147 1.745083 7 1 0 -1.426854 1.147776 2.192028 8 1 0 0.282506 1.174088 1.735252 9 6 0 -2.019006 -0.711137 -0.699729 10 1 0 -2.609473 -1.261742 -1.425135 11 6 0 -2.027116 0.694961 -0.704888 12 1 0 -2.622289 1.233326 -1.435839 13 1 0 -0.942283 2.427626 -0.004271 14 1 0 -0.923694 -2.428715 0.018564 15 6 0 0.628537 0.690642 -1.005275 16 1 0 0.357389 1.400978 -1.762351 17 6 0 0.629184 -0.708918 -0.989337 18 1 0 0.379064 -1.432314 -1.742418 19 8 0 1.690770 1.167802 -0.208015 20 8 0 1.698472 -1.162403 -0.183699 21 6 0 2.363557 0.010215 0.355940 22 1 0 3.402404 0.010127 -0.000508 23 1 0 2.230518 0.021687 1.445220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001751 1.0981627 1.0235223 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 383.3890852958 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007386 -0.000378 -0.000871 Ang= 0.85 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) = -0.542465881693E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 -0.000060484 -0.000025894 -0.000054664 2 6 0.000395633 0.000508497 0.000779793 3 6 0.001014739 0.000260326 -0.000292946 4 6 -0.000108826 0.000015575 -0.000089662 5 1 0.000038471 -0.000014630 -0.000051878 6 1 0.000027946 0.000010858 0.000044282 7 1 -0.000021700 -0.000034451 -0.000020695 8 1 -0.000013128 0.000024752 0.000003820 9 6 0.000306841 0.000658565 -0.000302518 10 1 0.000046371 0.000027198 0.000032839 11 6 -0.000587235 -0.001264235 0.000326400 12 1 0.000012370 -0.000020024 0.000045096 13 1 0.000173549 -0.000052342 0.000095115 14 1 -0.000017357 0.000007022 -0.000011396 15 6 -0.000242262 -0.000196064 -0.000084111 16 1 -0.000018483 -0.000044935 0.000066628 17 6 -0.000825066 0.000001283 -0.000447480 18 1 0.000162712 0.000037075 0.000055629 19 8 -0.000219878 0.000037870 -0.000126812 20 8 -0.000128733 0.000060104 -0.000025919 21 6 0.000031691 -0.000004182 0.000014765 22 1 -0.000016830 0.000007157 0.000052061 23 1 0.000049659 0.000000474 -0.000008347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264235 RMS 0.000296806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869533 RMS 0.000133802 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06776 0.00075 0.00187 0.00332 0.00655 Eigenvalues --- 0.01106 0.01330 0.01539 0.01706 0.02108 Eigenvalues --- 0.02340 0.02362 0.02563 0.02989 0.03119 Eigenvalues --- 0.03256 0.03502 0.03671 0.04203 0.04273 Eigenvalues --- 0.04336 0.05286 0.05680 0.05996 0.06443 Eigenvalues --- 0.06658 0.06722 0.06993 0.07051 0.07556 Eigenvalues --- 0.08036 0.08590 0.08988 0.09097 0.10111 Eigenvalues --- 0.10164 0.10416 0.12123 0.14632 0.19518 Eigenvalues --- 0.23611 0.24117 0.24354 0.25120 0.25220 Eigenvalues --- 0.25237 0.25991 0.26236 0.26388 0.26696 Eigenvalues --- 0.26891 0.27499 0.28771 0.31539 0.32061 Eigenvalues --- 0.32293 0.33368 0.33835 0.35146 0.37934 Eigenvalues --- 0.43368 0.46755 0.60971 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 R18 1 0.63581 0.46559 0.17098 -0.15628 -0.13998 D65 D72 R9 D76 D43 1 0.13649 -0.13423 -0.12159 0.12132 0.11697 RFO step: Lambda0=1.001670164D-05 Lambda=-1.11598305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02569316 RMS(Int)= 0.00042235 Iteration 2 RMS(Cart)= 0.00056688 RMS(Int)= 0.00010715 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00010715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84958 -0.00009 0.00000 -0.00106 -0.00101 2.84858 R2 2.91214 0.00006 0.00000 -0.00071 -0.00069 2.91145 R3 2.09762 -0.00001 0.00000 0.00134 0.00134 2.09896 R4 2.09509 -0.00001 0.00000 -0.00159 -0.00159 2.09350 R5 2.62705 0.00038 0.00000 0.00748 0.00749 2.63454 R6 2.05956 0.00001 0.00000 -0.00096 -0.00096 2.05860 R7 4.03298 0.00073 0.00000 0.04997 0.04997 4.08295 R8 2.84765 0.00003 0.00000 0.00182 0.00178 2.84943 R9 2.62707 -0.00069 0.00000 -0.00276 -0.00272 2.62435 R10 2.05824 0.00002 0.00000 0.00269 0.00269 2.06093 R11 4.07903 0.00061 0.00000 -0.03486 -0.03490 4.04412 R12 2.09795 -0.00002 0.00000 -0.00118 -0.00118 2.09677 R13 2.09499 0.00000 0.00000 0.00135 0.00135 2.09634 R14 2.05106 0.00002 0.00000 -0.00061 -0.00061 2.05045 R15 2.65720 0.00087 0.00000 -0.00131 -0.00126 2.65594 R16 2.05134 -0.00001 0.00000 -0.00007 -0.00007 2.05126 R17 2.02762 -0.00002 0.00000 0.00174 0.00174 2.02936 R18 2.64496 0.00032 0.00000 0.01067 0.01066 2.65562 R19 2.66689 0.00008 0.00000 0.00356 0.00362 2.67050 R20 2.02914 0.00002 0.00000 -0.00038 -0.00038 2.02876 R21 2.67119 0.00007 0.00000 -0.00645 -0.00646 2.66473 R22 2.74544 0.00002 0.00000 -0.00123 -0.00127 2.74417 R23 2.74406 0.00000 0.00000 0.00142 0.00135 2.74541 R24 2.07548 0.00000 0.00000 -0.00069 -0.00069 2.07479 R25 2.07385 0.00000 0.00000 0.00091 0.00091 2.07476 A1 1.96871 0.00001 0.00000 0.00275 0.00265 1.97136 A2 1.88435 -0.00002 0.00000 -0.00667 -0.00665 1.87770 A3 1.91775 0.00001 0.00000 0.00382 0.00386 1.92160 A4 1.91269 -0.00002 0.00000 -0.00157 -0.00148 1.91121 A5 1.92985 0.00002 0.00000 0.00002 -0.00002 1.92983 A6 1.84588 0.00000 0.00000 0.00137 0.00136 1.84724 A7 2.09703 -0.00007 0.00000 -0.00175 -0.00176 2.09527 A8 2.00242 0.00006 0.00000 0.00098 0.00092 2.00334 A9 1.69939 -0.00003 0.00000 0.00576 0.00567 1.70506 A10 2.10594 0.00003 0.00000 0.00140 0.00147 2.10741 A11 1.67370 -0.00001 0.00000 -0.01804 -0.01811 1.65560 A12 1.70936 0.00001 0.00000 0.01170 0.01179 1.72115 A13 2.09874 0.00006 0.00000 0.00680 0.00679 2.10553 A14 2.00554 0.00000 0.00000 -0.00618 -0.00610 1.99943 A15 1.69433 -0.00012 0.00000 -0.01302 -0.01320 1.68113 A16 2.10848 -0.00007 0.00000 -0.00895 -0.00921 2.09927 A17 1.66272 0.00014 0.00000 0.01606 0.01607 1.67878 A18 1.70756 0.00003 0.00000 0.01743 0.01759 1.72514 A19 1.96909 0.00015 0.00000 -0.00145 -0.00164 1.96745 A20 1.91198 -0.00004 0.00000 0.00300 0.00309 1.91508 A21 1.92996 -0.00005 0.00000 -0.00036 -0.00035 1.92961 A22 1.88392 -0.00009 0.00000 0.00511 0.00517 1.88909 A23 1.91793 -0.00001 0.00000 -0.00334 -0.00329 1.91465 A24 1.84633 0.00002 0.00000 -0.00288 -0.00290 1.84343 A25 2.11462 0.00006 0.00000 0.00041 0.00042 2.11504 A26 2.05863 -0.00015 0.00000 -0.00249 -0.00254 2.05608 A27 2.09635 0.00009 0.00000 0.00328 0.00330 2.09965 A28 2.05902 0.00005 0.00000 0.00344 0.00338 2.06240 A29 2.11446 -0.00005 0.00000 -0.00168 -0.00170 2.11276 A30 2.09621 0.00002 0.00000 0.00065 0.00062 2.09683 A31 1.52463 -0.00008 0.00000 0.00192 0.00215 1.52678 A32 1.87808 -0.00001 0.00000 0.00205 0.00163 1.87970 A33 1.78371 0.00017 0.00000 0.02966 0.02992 1.81362 A34 2.30519 0.00009 0.00000 -0.00261 -0.00265 2.30254 A35 1.94441 0.00000 0.00000 -0.00563 -0.00586 1.93855 A36 1.90849 -0.00011 0.00000 -0.00743 -0.00762 1.90087 A37 1.88378 -0.00005 0.00000 -0.00492 -0.00529 1.87849 A38 1.53949 -0.00002 0.00000 -0.01315 -0.01292 1.52656 A39 1.79111 0.00002 0.00000 -0.00311 -0.00292 1.78819 A40 2.29904 0.00004 0.00000 0.00320 0.00309 2.30213 A41 1.90460 0.00000 0.00000 0.00345 0.00341 1.90800 A42 1.93885 -0.00001 0.00000 0.00586 0.00574 1.94459 A43 1.87387 0.00005 0.00000 0.00249 0.00225 1.87612 A44 1.87466 0.00000 0.00000 -0.00061 -0.00099 1.87368 A45 1.86196 0.00005 0.00000 -0.00026 -0.00056 1.86140 A46 1.88820 0.00002 0.00000 0.00099 0.00112 1.88932 A47 1.89740 -0.00003 0.00000 0.00074 0.00075 1.89815 A48 1.88867 -0.00001 0.00000 -0.00078 -0.00066 1.88801 A49 1.89841 -0.00002 0.00000 -0.00102 -0.00099 1.89741 A50 2.02284 0.00000 0.00000 0.00028 0.00028 2.02311 D1 -0.58824 0.00005 0.00000 -0.01529 -0.01532 -0.60356 D2 2.96403 0.00002 0.00000 -0.01723 -0.01730 2.94673 D3 1.17870 0.00001 0.00000 -0.03350 -0.03366 1.14505 D4 1.52779 0.00002 0.00000 -0.02011 -0.02008 1.50771 D5 -1.20312 -0.00001 0.00000 -0.02205 -0.02206 -1.22518 D6 -2.98844 -0.00002 0.00000 -0.03831 -0.03842 -3.02686 D7 -2.75018 0.00002 0.00000 -0.02015 -0.02011 -2.77029 D8 0.80210 -0.00001 0.00000 -0.02208 -0.02209 0.78001 D9 -0.98323 -0.00002 0.00000 -0.03835 -0.03845 -1.02168 D10 0.00238 0.00004 0.00000 0.02896 0.02894 0.03132 D11 2.10144 -0.00001 0.00000 0.03658 0.03658 2.13803 D12 -2.15346 -0.00003 0.00000 0.03465 0.03469 -2.11877 D13 -2.09748 0.00007 0.00000 0.03671 0.03667 -2.06081 D14 0.00159 0.00003 0.00000 0.04432 0.04431 0.04590 D15 2.02986 0.00000 0.00000 0.04239 0.04242 2.07228 D16 2.15762 0.00007 0.00000 0.03597 0.03591 2.19353 D17 -2.02650 0.00002 0.00000 0.04358 0.04355 -1.98295 D18 0.00178 0.00000 0.00000 0.04165 0.04166 0.04343 D19 -2.70019 -0.00001 0.00000 0.00450 0.00446 -2.69573 D20 0.61765 -0.00005 0.00000 -0.00359 -0.00359 0.61406 D21 0.00624 0.00003 0.00000 0.00639 0.00637 0.01261 D22 -2.95911 -0.00001 0.00000 -0.00170 -0.00168 -2.96079 D23 1.80157 0.00004 0.00000 0.00922 0.00926 1.81084 D24 -1.16378 0.00001 0.00000 0.00113 0.00121 -1.16257 D25 -1.10795 0.00007 0.00000 0.04016 0.04024 -1.06771 D26 2.84330 0.00005 0.00000 0.04348 0.04348 2.88678 D27 0.90222 0.00007 0.00000 0.04063 0.04062 0.94285 D28 1.01264 -0.00001 0.00000 0.03564 0.03567 1.04832 D29 -1.31930 -0.00003 0.00000 0.03896 0.03892 -1.28038 D30 3.02281 -0.00001 0.00000 0.03611 0.03606 3.05887 D31 -3.13874 0.00002 0.00000 0.03539 0.03539 -3.10334 D32 0.81251 0.00000 0.00000 0.03871 0.03864 0.85115 D33 -1.12857 0.00001 0.00000 0.03586 0.03578 -1.09279 D34 0.58319 0.00002 0.00000 -0.02778 -0.02775 0.55544 D35 -1.53190 0.00003 0.00000 -0.03414 -0.03417 -1.56607 D36 2.74568 0.00006 0.00000 -0.03179 -0.03183 2.71384 D37 -2.94955 -0.00006 0.00000 -0.05200 -0.05196 -3.00152 D38 1.21855 -0.00005 0.00000 -0.05837 -0.05838 1.16016 D39 -0.78706 -0.00002 0.00000 -0.05601 -0.05605 -0.84311 D40 -1.16807 -0.00009 0.00000 -0.04031 -0.04013 -1.20820 D41 3.00003 -0.00007 0.00000 -0.04667 -0.04655 2.95348 D42 0.99442 -0.00004 0.00000 -0.04431 -0.04421 0.95021 D43 -0.61225 0.00008 0.00000 0.00976 0.00979 -0.60246 D44 2.70494 0.00000 0.00000 -0.00584 -0.00578 2.69916 D45 2.94369 0.00015 0.00000 0.03451 0.03440 2.97809 D46 -0.02231 0.00006 0.00000 0.01891 0.01883 -0.00348 D47 1.15684 0.00004 0.00000 0.00572 0.00565 1.16249 D48 -1.80915 -0.00005 0.00000 -0.00988 -0.00992 -1.81907 D49 -2.85407 0.00003 0.00000 0.04098 0.04091 -2.81316 D50 1.09800 -0.00002 0.00000 0.04255 0.04252 1.14052 D51 -0.91090 0.00003 0.00000 0.03666 0.03663 -0.87427 D52 1.31004 -0.00003 0.00000 0.03317 0.03325 1.34329 D53 -1.02108 -0.00009 0.00000 0.03473 0.03486 -0.98622 D54 -3.02998 -0.00004 0.00000 0.02885 0.02897 -3.00101 D55 -0.82154 0.00001 0.00000 0.03542 0.03527 -0.78627 D56 3.13052 -0.00005 0.00000 0.03699 0.03688 -3.11578 D57 1.12163 0.00000 0.00000 0.03111 0.03099 1.15262 D58 -0.00298 -0.00002 0.00000 0.00502 0.00500 0.00202 D59 2.96493 0.00006 0.00000 0.02021 0.02017 2.98510 D60 -2.97025 -0.00005 0.00000 -0.00269 -0.00268 -2.97293 D61 -0.00234 0.00003 0.00000 0.01250 0.01249 0.01015 D62 0.00524 -0.00009 0.00000 -0.04087 -0.04091 -0.03566 D63 1.82305 -0.00015 0.00000 -0.06309 -0.06321 1.75984 D64 -1.92883 -0.00009 0.00000 -0.03647 -0.03653 -1.96536 D65 -1.78867 -0.00001 0.00000 -0.04430 -0.04423 -1.83290 D66 0.02914 -0.00007 0.00000 -0.06653 -0.06653 -0.03739 D67 2.56044 -0.00001 0.00000 -0.03991 -0.03985 2.52059 D68 1.92976 0.00005 0.00000 -0.00897 -0.00901 1.92075 D69 -2.53562 -0.00001 0.00000 -0.03119 -0.03131 -2.56693 D70 -0.00432 0.00005 0.00000 -0.00457 -0.00463 -0.00894 D71 1.96189 -0.00003 0.00000 -0.01035 -0.01065 1.95124 D72 -2.71646 -0.00005 0.00000 0.00231 0.00218 -2.71428 D73 -0.02467 -0.00006 0.00000 -0.02398 -0.02387 -0.04854 D74 -1.96348 0.00002 0.00000 0.03688 0.03716 -1.92632 D75 0.03155 -0.00003 0.00000 0.03120 0.03113 0.06268 D76 2.69691 0.00004 0.00000 0.05115 0.05116 2.74806 D77 0.04318 0.00004 0.00000 0.04234 0.04223 0.08541 D78 2.07168 0.00007 0.00000 0.04179 0.04173 2.11341 D79 -2.00132 0.00005 0.00000 0.04329 0.04332 -1.95800 D80 -0.04576 -0.00001 0.00000 -0.04500 -0.04487 -0.09063 D81 -2.07395 -0.00005 0.00000 -0.04564 -0.04555 -2.11950 D82 1.99807 -0.00003 0.00000 -0.04479 -0.04479 1.95327 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.099064 0.001800 NO RMS Displacement 0.025724 0.001200 NO Predicted change in Energy=-5.662084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130192 -0.057719 -0.004449 2 6 0 -0.774168 0.530787 -1.345779 3 6 0 -0.764247 -2.180532 -1.346835 4 6 0 -1.148800 -1.598267 -0.010159 5 1 0 -0.378111 0.301346 0.729816 6 1 0 -2.104172 0.342056 0.340281 7 1 0 -0.441857 -1.984163 0.753023 8 1 0 -2.147594 -1.976905 0.289295 9 6 0 0.139936 -0.119903 -2.173208 10 1 0 0.718364 0.426786 -2.910691 11 6 0 0.142530 -1.525360 -2.169709 12 1 0 0.731615 -2.071120 -2.900048 13 1 0 -0.899304 -3.259769 -1.426904 14 1 0 -0.935976 1.604715 -1.430726 15 6 0 -2.521812 -1.550524 -2.392734 16 1 0 -2.286607 -2.288982 -3.136107 17 6 0 -2.516277 -0.145738 -2.430026 18 1 0 -2.247056 0.549964 -3.202089 19 8 0 -3.582818 -1.982566 -1.565297 20 8 0 -3.575962 0.346107 -1.640354 21 6 0 -4.219631 -0.797897 -1.017776 22 1 0 -5.274977 -0.803793 -1.320542 23 1 0 -4.030740 -0.763234 0.063213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507402 0.000000 3 C 2.538159 2.711337 0.000000 4 C 1.540671 2.541083 1.507851 0.000000 5 H 1.110720 2.125465 3.259033 2.179462 0.000000 6 H 1.107833 2.155766 3.317409 2.190981 1.769938 7 H 2.181457 3.292472 2.133518 1.109563 2.286515 8 H 2.191955 3.293674 2.152216 1.109337 2.918143 9 C 2.514082 1.394139 2.397212 2.919791 2.978820 10 H 3.478240 2.165045 3.382586 4.000029 3.804114 11 C 2.908976 2.397277 1.388746 2.517241 3.466290 12 H 3.988058 3.384237 2.159177 3.480087 4.476159 13 H 3.511383 3.793488 1.090598 2.197726 4.195786 14 H 2.199016 1.089366 3.790068 3.510327 2.584168 15 C 3.141494 2.912427 2.140058 2.750292 4.216065 16 H 4.015360 3.666585 2.351773 3.397535 5.029664 17 C 2.795068 2.160606 2.895393 3.136175 3.841385 18 H 3.441158 2.369737 3.618881 4.001185 4.360579 19 O 3.486639 3.775400 2.833947 2.913860 4.555649 20 O 2.970025 2.823283 3.791542 3.511302 3.980698 21 C 3.334565 3.707317 3.736259 3.329547 4.361157 22 H 4.412252 4.694573 4.716226 4.401549 5.422600 23 H 2.985884 3.776904 3.829744 3.001373 3.862562 6 7 8 9 10 6 H 0.000000 7 H 2.888761 0.000000 8 H 2.319927 1.767663 0.000000 9 C 3.401037 3.518063 3.839944 0.000000 10 H 4.306125 4.536693 4.922536 1.085049 0.000000 11 C 3.851618 3.015687 3.390466 1.405463 2.165991 12 H 4.936075 3.837906 4.297747 2.164631 2.497964 13 H 4.189008 2.566808 2.479779 3.390537 4.290590 14 H 2.468897 4.230006 4.153852 2.164064 2.512898 15 C 3.350471 3.796056 2.741372 3.029814 3.831029 16 H 4.363590 4.315246 3.442397 3.394140 4.056607 17 C 2.842951 4.220761 3.299062 2.668725 3.319899 18 H 3.551342 5.032241 4.311001 2.684223 2.982248 19 O 3.349848 3.903875 2.345082 4.206894 5.110306 20 O 2.467610 4.580504 3.340683 3.782723 4.479007 21 C 2.760249 4.337571 2.718792 4.560758 5.428330 22 H 3.758365 5.389990 3.707869 5.524131 6.321633 23 H 2.238324 3.853126 2.251743 4.775980 5.728372 11 12 13 14 15 11 C 0.000000 12 H 1.085482 0.000000 13 H 2.155307 2.498587 0.000000 14 H 3.392144 4.295524 4.864623 0.000000 15 C 2.673778 3.333643 2.546935 3.660037 0.000000 16 H 2.723554 3.035268 2.405912 4.460202 1.073892 17 C 3.006722 3.804842 3.649390 2.561257 1.405293 18 H 3.329099 3.979170 4.413818 2.443186 2.267730 19 O 3.801653 4.517049 2.975171 4.460097 1.413169 20 O 4.196401 5.097551 4.495820 2.932160 2.296632 21 C 4.569966 5.447832 4.153645 4.089677 2.310746 22 H 5.530924 6.338778 5.018929 4.963867 3.047478 23 H 4.794054 5.759471 4.273058 4.173319 2.988037 16 17 18 19 20 16 H 0.000000 17 C 2.268214 0.000000 18 H 2.839988 1.073575 0.000000 19 O 2.059490 2.293295 3.298039 0.000000 20 O 3.292932 1.410115 2.060719 2.329892 0.000000 21 C 3.232219 2.306767 3.237129 1.452153 1.452811 22 H 3.799002 3.045392 3.813290 2.076732 2.076343 23 H 3.950386 2.981801 3.945658 2.083134 2.083171 21 22 23 21 C 0.000000 22 H 1.097933 0.000000 23 H 1.097915 1.861330 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 -0.710211 -0.723406 1.461754 2 6 0 -1.088631 -1.356401 0.147077 3 6 0 -1.109100 1.353401 0.058185 4 6 0 -0.697695 0.816193 1.405690 5 1 0 -1.447218 -1.060862 2.221124 6 1 0 0.271508 -1.108556 1.801140 7 1 0 -1.391931 1.224389 2.168934 8 1 0 0.304976 1.207648 1.674100 9 6 0 -2.020364 -0.735975 -0.683927 10 1 0 -2.610172 -1.308261 -1.392408 11 6 0 -2.028351 0.668835 -0.726010 12 1 0 -2.632925 1.188612 -1.462620 13 1 0 -0.979736 2.429900 -0.059371 14 1 0 -0.924248 -2.431986 0.094050 15 6 0 0.631305 0.695476 -0.999158 16 1 0 0.379560 1.408584 -1.761618 17 6 0 0.630539 -0.709791 -0.990716 18 1 0 0.349824 -1.431120 -1.734655 19 8 0 1.705708 1.157686 -0.206022 20 8 0 1.706513 -1.172206 -0.205302 21 6 0 2.357110 -0.006448 0.367752 22 1 0 3.406660 -0.006941 0.045415 23 1 0 2.188329 -0.006548 1.452617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8974279 1.0946120 1.0204864 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 383.1430639438 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008745 0.000453 0.000907 Ang= 1.01 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) = -0.524544788334E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 0.000073483 0.000097506 -0.000410101 2 6 0.003364494 -0.002053917 -0.002412952 3 6 -0.000586824 -0.001485861 0.001967218 4 6 0.000099949 0.000136747 -0.000187875 5 1 -0.000182223 -0.000004632 0.000203350 6 1 -0.000106205 0.000049558 -0.000208742 7 1 0.000269215 0.000112194 -0.000180038 8 1 0.000131759 -0.000132118 0.000325783 9 6 -0.003252541 0.003025198 0.002880314 10 1 -0.000195967 0.000020097 -0.000049488 11 6 0.001563402 -0.000221201 -0.000369793 12 1 -0.000181014 0.000035203 -0.000322061 13 1 -0.000715845 0.000252610 -0.000238873 14 1 -0.000382980 -0.000395017 -0.000465877 15 6 -0.000648249 0.005049135 -0.001188014 16 1 -0.000008489 0.000415309 0.000173602 17 6 0.000129955 -0.004285470 -0.000068461 18 1 -0.000237289 -0.000242615 0.000344469 19 8 0.000556418 -0.000141286 0.000067890 20 8 0.000462168 -0.000360563 0.000440371 21 6 -0.000080628 0.000161531 -0.000183066 22 1 0.000044080 -0.000020702 -0.000113245 23 1 -0.000116668 -0.000011704 -0.000004408 ------------------------------------------------------------------- Cartesian Forces: Max 0.005049135 RMS 0.001248330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004501068 RMS 0.000554447 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06771 0.00183 0.00280 0.00352 0.00659 Eigenvalues --- 0.01106 0.01337 0.01545 0.01734 0.02109 Eigenvalues --- 0.02343 0.02365 0.02578 0.02989 0.03120 Eigenvalues --- 0.03267 0.03509 0.03674 0.04204 0.04279 Eigenvalues --- 0.04338 0.05288 0.05680 0.05997 0.06443 Eigenvalues --- 0.06658 0.06724 0.07001 0.07052 0.07558 Eigenvalues --- 0.08043 0.08590 0.08989 0.09100 0.10125 Eigenvalues --- 0.10174 0.10423 0.12122 0.14630 0.19548 Eigenvalues --- 0.23622 0.24118 0.24356 0.25120 0.25220 Eigenvalues --- 0.25237 0.26000 0.26237 0.26389 0.26703 Eigenvalues --- 0.26891 0.27500 0.28794 0.31549 0.32097 Eigenvalues --- 0.32313 0.33443 0.33841 0.35149 0.38070 Eigenvalues --- 0.43398 0.46790 0.60980 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 R18 1 0.63052 0.47294 0.16353 -0.16211 -0.13881 D72 D76 D65 D63 R9 1 -0.13434 0.13058 0.12968 -0.12745 -0.12308 RFO step: Lambda0=2.377524325D-05 Lambda=-3.75215293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01957140 RMS(Int)= 0.00022733 Iteration 2 RMS(Cart)= 0.00029798 RMS(Int)= 0.00005918 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84858 -0.00011 0.00000 0.00026 0.00029 2.84887 R2 2.91145 -0.00010 0.00000 0.00045 0.00046 2.91191 R3 2.09896 0.00001 0.00000 -0.00095 -0.00095 2.09800 R4 2.09350 0.00005 0.00000 0.00123 0.00123 2.09473 R5 2.63454 -0.00450 0.00000 -0.00739 -0.00738 2.62716 R6 2.05860 -0.00030 0.00000 0.00044 0.00044 2.05904 R7 4.08295 -0.00010 0.00000 -0.02844 -0.02844 4.05452 R8 2.84943 -0.00046 0.00000 -0.00077 -0.00079 2.84863 R9 2.62435 0.00093 0.00000 0.00397 0.00397 2.62831 R10 2.06093 -0.00014 0.00000 -0.00179 -0.00179 2.05914 R11 4.04412 0.00058 0.00000 0.01027 0.01025 4.05437 R12 2.09677 0.00001 0.00000 0.00093 0.00093 2.09770 R13 2.09634 0.00001 0.00000 -0.00120 -0.00120 2.09514 R14 2.05045 -0.00006 0.00000 0.00063 0.00063 2.05108 R15 2.65594 0.00061 0.00000 0.00125 0.00126 2.65720 R16 2.05126 0.00010 0.00000 -0.00023 -0.00023 2.05103 R17 2.02936 -0.00041 0.00000 -0.00074 -0.00074 2.02862 R18 2.65562 -0.00396 0.00000 -0.00890 -0.00891 2.64671 R19 2.67050 -0.00018 0.00000 -0.00120 -0.00118 2.66932 R20 2.02876 -0.00046 0.00000 -0.00013 -0.00013 2.02864 R21 2.66473 -0.00002 0.00000 0.00405 0.00404 2.66877 R22 2.74417 -0.00048 0.00000 0.00051 0.00051 2.74468 R23 2.74541 -0.00059 0.00000 -0.00067 -0.00069 2.74473 R24 2.07479 -0.00001 0.00000 0.00044 0.00044 2.07524 R25 2.07476 -0.00002 0.00000 -0.00064 -0.00064 2.07412 A1 1.97136 0.00015 0.00000 -0.00195 -0.00205 1.96931 A2 1.87770 -0.00005 0.00000 0.00521 0.00524 1.88294 A3 1.92160 -0.00003 0.00000 -0.00301 -0.00298 1.91863 A4 1.91121 0.00012 0.00000 0.00066 0.00073 1.91193 A5 1.92983 -0.00019 0.00000 0.00036 0.00035 1.93018 A6 1.84724 0.00001 0.00000 -0.00105 -0.00106 1.84618 A7 2.09527 0.00046 0.00000 0.00195 0.00196 2.09723 A8 2.00334 -0.00002 0.00000 0.00008 0.00004 2.00338 A9 1.70506 -0.00020 0.00000 -0.00582 -0.00589 1.69917 A10 2.10741 -0.00037 0.00000 -0.00037 -0.00034 2.10707 A11 1.65560 0.00016 0.00000 0.01150 0.01147 1.66706 A12 1.72115 -0.00013 0.00000 -0.01028 -0.01022 1.71092 A13 2.10553 -0.00022 0.00000 -0.00717 -0.00716 2.09837 A14 1.99943 0.00012 0.00000 0.00415 0.00423 2.00367 A15 1.68113 0.00022 0.00000 0.01408 0.01396 1.69509 A16 2.09927 0.00022 0.00000 0.00659 0.00648 2.10575 A17 1.67878 -0.00056 0.00000 -0.00986 -0.00982 1.66896 A18 1.72514 0.00007 0.00000 -0.01248 -0.01240 1.71274 A19 1.96745 -0.00047 0.00000 0.00141 0.00125 1.96869 A20 1.91508 0.00024 0.00000 -0.00248 -0.00240 1.91267 A21 1.92961 0.00004 0.00000 0.00038 0.00039 1.93000 A22 1.88909 0.00017 0.00000 -0.00463 -0.00458 1.88451 A23 1.91465 0.00013 0.00000 0.00319 0.00323 1.91788 A24 1.84343 -0.00008 0.00000 0.00204 0.00202 1.84545 A25 2.11504 -0.00039 0.00000 -0.00037 -0.00036 2.11468 A26 2.05608 0.00061 0.00000 0.00243 0.00240 2.05848 A27 2.09965 -0.00025 0.00000 -0.00279 -0.00279 2.09687 A28 2.06240 -0.00066 0.00000 -0.00325 -0.00332 2.05908 A29 2.11276 0.00038 0.00000 0.00139 0.00139 2.11415 A30 2.09683 0.00021 0.00000 0.00002 0.00001 2.09684 A31 1.52678 0.00018 0.00000 0.00392 0.00405 1.53083 A32 1.87970 0.00024 0.00000 0.00121 0.00097 1.88067 A33 1.81362 -0.00076 0.00000 -0.02085 -0.02072 1.79291 A34 2.30254 -0.00026 0.00000 -0.00065 -0.00063 2.30191 A35 1.93855 -0.00024 0.00000 0.00248 0.00246 1.94101 A36 1.90087 0.00057 0.00000 0.00497 0.00492 1.90578 A37 1.87849 0.00045 0.00000 0.00285 0.00264 1.88113 A38 1.52656 -0.00030 0.00000 0.00652 0.00664 1.53320 A39 1.78819 -0.00032 0.00000 0.00210 0.00222 1.79041 A40 2.30213 -0.00005 0.00000 -0.00148 -0.00148 2.30065 A41 1.90800 0.00019 0.00000 -0.00159 -0.00163 1.90637 A42 1.94459 -0.00010 0.00000 -0.00340 -0.00343 1.94116 A43 1.87612 -0.00009 0.00000 -0.00151 -0.00162 1.87450 A44 1.87368 0.00010 0.00000 0.00084 0.00066 1.87433 A45 1.86140 -0.00076 0.00000 0.00037 0.00025 1.86165 A46 1.88932 0.00013 0.00000 -0.00083 -0.00077 1.88855 A47 1.89815 0.00019 0.00000 -0.00020 -0.00020 1.89795 A48 1.88801 0.00016 0.00000 0.00040 0.00046 1.88847 A49 1.89741 0.00021 0.00000 0.00046 0.00046 1.89788 A50 2.02311 -0.00001 0.00000 -0.00016 -0.00016 2.02295 D1 -0.60356 -0.00030 0.00000 0.01361 0.01359 -0.58998 D2 2.94673 -0.00038 0.00000 0.00955 0.00951 2.95624 D3 1.14505 -0.00012 0.00000 0.02409 0.02399 1.16904 D4 1.50771 -0.00009 0.00000 0.01679 0.01680 1.52451 D5 -1.22518 -0.00017 0.00000 0.01273 0.01272 -1.21246 D6 -3.02686 0.00008 0.00000 0.02727 0.02720 -2.99966 D7 -2.77029 -0.00013 0.00000 0.01685 0.01687 -2.75342 D8 0.78001 -0.00021 0.00000 0.01279 0.01279 0.79279 D9 -1.02168 0.00005 0.00000 0.02732 0.02727 -0.99441 D10 0.03132 -0.00019 0.00000 -0.02603 -0.02604 0.00529 D11 2.13803 -0.00012 0.00000 -0.03271 -0.03271 2.10532 D12 -2.11877 -0.00005 0.00000 -0.03148 -0.03145 -2.15022 D13 -2.06081 -0.00030 0.00000 -0.03182 -0.03184 -2.09264 D14 0.04590 -0.00023 0.00000 -0.03850 -0.03851 0.00739 D15 2.07228 -0.00016 0.00000 -0.03727 -0.03725 2.03503 D16 2.19353 -0.00027 0.00000 -0.03114 -0.03118 2.16236 D17 -1.98295 -0.00020 0.00000 -0.03782 -0.03785 -2.02080 D18 0.04343 -0.00013 0.00000 -0.03659 -0.03659 0.00685 D19 -2.69573 -0.00010 0.00000 -0.00350 -0.00352 -2.69925 D20 0.61406 0.00011 0.00000 0.00170 0.00170 0.61576 D21 0.01261 0.00008 0.00000 0.00095 0.00094 0.01355 D22 -2.96079 0.00029 0.00000 0.00615 0.00616 -2.95463 D23 1.81084 -0.00006 0.00000 -0.00407 -0.00403 1.80681 D24 -1.16257 0.00015 0.00000 0.00113 0.00119 -1.16138 D25 -1.06771 -0.00025 0.00000 -0.03066 -0.03058 -1.09829 D26 2.88678 -0.00018 0.00000 -0.03233 -0.03230 2.85449 D27 0.94285 0.00000 0.00000 -0.03037 -0.03035 0.91249 D28 1.04832 0.00022 0.00000 -0.02730 -0.02726 1.02105 D29 -1.28038 0.00028 0.00000 -0.02897 -0.02898 -1.30936 D30 3.05887 0.00046 0.00000 -0.02701 -0.02703 3.03184 D31 -3.10334 -0.00015 0.00000 -0.02703 -0.02702 -3.13036 D32 0.85115 -0.00009 0.00000 -0.02870 -0.02873 0.82241 D33 -1.09279 0.00010 0.00000 -0.02673 -0.02679 -1.11958 D34 0.55544 -0.00002 0.00000 0.02610 0.02612 0.58155 D35 -1.56607 -0.00014 0.00000 0.03153 0.03151 -1.53456 D36 2.71384 -0.00020 0.00000 0.02996 0.02992 2.74376 D37 -3.00152 0.00034 0.00000 0.03676 0.03679 -2.96473 D38 1.16016 0.00022 0.00000 0.04218 0.04218 1.20234 D39 -0.84311 0.00015 0.00000 0.04061 0.04059 -0.80252 D40 -1.20820 0.00056 0.00000 0.03062 0.03074 -1.17746 D41 2.95348 0.00044 0.00000 0.03604 0.03613 2.98961 D42 0.95021 0.00037 0.00000 0.03447 0.03454 0.98475 D43 -0.60246 -0.00025 0.00000 -0.01171 -0.01169 -0.61414 D44 2.69916 0.00023 0.00000 0.00135 0.00140 2.70057 D45 2.97809 -0.00060 0.00000 -0.02214 -0.02219 2.95590 D46 -0.00348 -0.00012 0.00000 -0.00907 -0.00910 -0.01257 D47 1.16249 -0.00039 0.00000 -0.00283 -0.00289 1.15960 D48 -1.81907 0.00008 0.00000 0.01024 0.01020 -1.80887 D49 -2.81316 -0.00025 0.00000 -0.03215 -0.03218 -2.84533 D50 1.14052 -0.00010 0.00000 -0.03331 -0.03335 1.10716 D51 -0.87427 -0.00049 0.00000 -0.02963 -0.02965 -0.90392 D52 1.34329 0.00005 0.00000 -0.02562 -0.02556 1.31773 D53 -0.98622 0.00019 0.00000 -0.02677 -0.02674 -1.01296 D54 -3.00101 -0.00019 0.00000 -0.02310 -0.02303 -3.02404 D55 -0.78627 -0.00006 0.00000 -0.02716 -0.02722 -0.81349 D56 -3.11578 0.00009 0.00000 -0.02831 -0.02840 3.13901 D57 1.15262 -0.00030 0.00000 -0.02464 -0.02469 1.12792 D58 0.00202 0.00010 0.00000 -0.00133 -0.00134 0.00068 D59 2.98510 -0.00035 0.00000 -0.01414 -0.01416 2.97094 D60 -2.97293 0.00033 0.00000 0.00358 0.00359 -2.96934 D61 0.01015 -0.00013 0.00000 -0.00923 -0.00923 0.00092 D62 -0.03566 0.00043 0.00000 0.03151 0.03151 -0.00416 D63 1.75984 0.00041 0.00000 0.04298 0.04293 1.80278 D64 -1.96536 0.00049 0.00000 0.02842 0.02840 -1.93696 D65 -1.83290 0.00006 0.00000 0.02498 0.02502 -1.80787 D66 -0.03739 0.00004 0.00000 0.03645 0.03645 -0.00094 D67 2.52059 0.00012 0.00000 0.02189 0.02192 2.54251 D68 1.92075 -0.00006 0.00000 0.01028 0.01028 1.93103 D69 -2.56693 -0.00008 0.00000 0.02175 0.02171 -2.54523 D70 -0.00894 -0.00001 0.00000 0.00719 0.00717 -0.00177 D71 1.95124 0.00017 0.00000 0.00559 0.00541 1.95665 D72 -2.71428 0.00000 0.00000 0.00229 0.00226 -2.71202 D73 -0.04854 0.00003 0.00000 0.01229 0.01234 -0.03620 D74 -1.92632 -0.00044 0.00000 -0.02724 -0.02708 -1.95339 D75 0.06268 -0.00001 0.00000 -0.02363 -0.02367 0.03901 D76 2.74806 0.00005 0.00000 -0.03445 -0.03444 2.71362 D77 0.08541 -0.00009 0.00000 -0.02639 -0.02645 0.05896 D78 2.11341 -0.00023 0.00000 -0.02614 -0.02617 2.08723 D79 -1.95800 -0.00002 0.00000 -0.02703 -0.02703 -1.98503 D80 -0.09063 0.00008 0.00000 0.03055 0.03062 -0.06001 D81 -2.11950 0.00024 0.00000 0.03113 0.03116 -2.08834 D82 1.95327 0.00000 0.00000 0.03076 0.03076 1.98403 Item Value Threshold Converged? Maximum Force 0.004501 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.076813 0.001800 NO RMS Displacement 0.019557 0.001200 NO Predicted change in Energy=-1.863592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131751 -0.051110 -0.009235 2 6 0 -0.767895 0.525402 -1.353841 3 6 0 -0.773831 -2.184577 -1.338549 4 6 0 -1.139192 -1.591989 -0.001502 5 1 0 -0.393573 0.320487 0.732106 6 1 0 -2.113728 0.345132 0.318554 7 1 0 -0.410414 -1.963907 0.748689 8 1 0 -2.127431 -1.975332 0.323542 9 6 0 0.142711 -0.132597 -2.172735 10 1 0 0.723088 0.406970 -2.914415 11 6 0 0.139980 -1.538702 -2.164529 12 1 0 0.718915 -2.089101 -2.899309 13 1 0 -0.935151 -3.259001 -1.421772 14 1 0 -0.927403 1.599071 -1.448798 15 6 0 -2.518028 -1.532338 -2.404123 16 1 0 -2.275078 -2.256329 -3.158583 17 6 0 -2.512574 -0.131820 -2.415713 18 1 0 -2.263051 0.576665 -3.182659 19 8 0 -3.572947 -1.985825 -1.581463 20 8 0 -3.564893 0.344095 -1.602946 21 6 0 -4.220915 -0.813353 -1.020236 22 1 0 -5.269983 -0.812671 -1.344933 23 1 0 -4.054713 -0.803881 0.064645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507555 0.000000 3 C 2.539068 2.710029 0.000000 4 C 1.540916 2.539690 1.507431 0.000000 5 H 1.110215 2.129151 3.272240 2.179837 0.000000 6 H 1.108482 2.154221 3.307680 2.191938 1.769341 7 H 2.180268 3.277969 2.130101 1.110057 2.284516 8 H 2.191973 3.303879 2.153733 1.108702 2.905851 9 C 2.512295 1.390235 2.397194 2.913306 2.988476 10 H 3.477116 2.161584 3.382342 3.993618 3.814646 11 C 2.911275 2.396242 1.390844 2.513525 3.483067 12 H 3.991353 3.381523 2.161799 3.478070 4.497879 13 H 3.510624 3.788706 1.089650 2.199484 4.212509 14 H 2.199363 1.089599 3.788368 3.510325 2.583814 15 C 3.138677 2.898336 2.145481 2.770801 4.216895 16 H 4.011058 3.642351 2.360385 3.420343 5.031651 17 C 2.775667 2.145558 2.897814 3.137943 3.821455 18 H 3.427035 2.362773 3.639090 4.010721 4.345799 19 O 3.489192 3.771788 2.816658 2.928233 4.558520 20 O 2.935351 2.813915 3.775462 3.492430 3.938312 21 C 3.338574 3.718454 3.723435 3.337830 4.359455 22 H 4.414638 4.696734 4.700803 4.413114 5.420103 23 H 3.019243 3.818673 3.826155 3.020885 3.887628 6 7 8 9 10 6 H 0.000000 7 H 2.901372 0.000000 8 H 2.320510 1.768905 0.000000 9 C 3.395035 3.492043 3.844556 0.000000 10 H 4.301562 4.508238 4.928000 1.085384 0.000000 11 C 3.846262 2.995091 3.394450 1.406132 2.165175 12 H 4.929909 3.820856 4.301325 2.165140 2.496120 13 H 4.172236 2.581379 2.472945 3.391185 4.291513 14 H 2.470479 4.217943 4.166247 2.160532 2.508636 15 C 3.331865 3.816872 2.790872 3.015352 3.811318 16 H 4.345586 4.339269 3.496563 3.365685 4.017684 17 C 2.804065 4.217708 3.324213 2.666379 3.317908 18 H 3.512037 5.034110 4.338724 2.703829 3.002962 19 O 3.342566 3.928321 2.391375 4.194064 5.094914 20 O 2.407913 4.561556 3.340269 3.781298 4.484493 21 C 2.752214 4.355776 2.745653 4.564309 5.433256 22 H 3.750952 5.415164 3.743157 5.517699 6.314087 23 H 2.269829 3.885162 2.270185 4.803629 5.759196 11 12 13 14 15 11 C 0.000000 12 H 1.085360 0.000000 13 H 2.160329 2.507532 0.000000 14 H 3.390751 4.291498 4.858153 0.000000 15 C 2.668792 3.321595 2.540055 3.639843 0.000000 16 H 2.708438 3.009848 2.411901 4.427607 1.073498 17 C 3.013047 3.808850 3.640803 2.538440 1.400577 18 H 3.359453 4.009827 4.424519 2.415688 2.262526 19 O 3.784932 4.490820 2.933333 4.457352 1.412542 20 O 4.193611 5.094311 4.464377 2.924907 2.293209 21 C 4.566502 5.436945 4.115661 4.104958 2.309092 22 H 5.519651 6.317614 4.978072 4.968429 3.035302 23 H 4.806727 5.764055 4.238952 4.224306 2.997810 16 17 18 19 20 16 H 0.000000 17 C 2.263139 0.000000 18 H 2.833121 1.073507 0.000000 19 O 2.060326 2.292967 3.293328 0.000000 20 O 3.293301 1.412253 2.060187 2.330033 0.000000 21 C 3.231252 2.308738 3.231324 1.452422 1.452447 22 H 3.787206 3.035363 3.788024 2.076576 2.076538 23 H 3.958018 2.997005 3.957391 2.082970 2.082939 21 22 23 21 C 0.000000 22 H 1.098167 0.000000 23 H 1.097579 1.861148 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 -0.705004 -0.762017 1.439352 2 6 0 -1.092559 -1.354789 0.108507 3 6 0 -1.096862 1.355196 0.093721 4 6 0 -0.703403 0.778869 1.429904 5 1 0 -1.427253 -1.128049 2.198926 6 1 0 0.284663 -1.150979 1.752402 7 1 0 -1.418973 1.156434 2.189924 8 1 0 0.289440 1.169432 1.731470 9 6 0 -2.021386 -0.709292 -0.699803 10 1 0 -2.613901 -1.259207 -1.424082 11 6 0 -2.023962 0.696818 -0.707197 12 1 0 -2.619138 1.236876 -1.436655 13 1 0 -0.941359 2.429212 -0.004487 14 1 0 -0.930746 -2.428855 0.022351 15 6 0 0.628918 0.697548 -0.998191 16 1 0 0.368606 1.412202 -1.755757 17 6 0 0.628685 -0.703022 -0.994190 18 1 0 0.367128 -1.420909 -1.748275 19 8 0 1.697783 1.164033 -0.201200 20 8 0 1.698371 -1.165995 -0.196765 21 6 0 2.361039 0.000267 0.360287 22 1 0 3.403624 -0.000177 0.015340 23 1 0 2.215892 0.002258 1.448225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8994569 1.0974965 1.0230591 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 383.3425670202 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009605 -0.000150 0.000384 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543118396587E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 -0.000032428 0.000034466 -0.000057235 2 6 0.000099054 0.000135381 0.000247508 3 6 0.000533645 0.000124469 -0.000018142 4 6 -0.000039142 -0.000022053 -0.000076216 5 1 -0.000027691 0.000017579 0.000012073 6 1 -0.000017901 -0.000008870 -0.000039925 7 1 0.000042926 0.000014999 -0.000032724 8 1 0.000011047 -0.000019884 0.000015376 9 6 0.000113719 0.000317977 -0.000074998 10 1 0.000001314 0.000006360 -0.000015159 11 6 -0.000228787 -0.000659838 0.000257190 12 1 -0.000008951 -0.000010920 -0.000009689 13 1 -0.000076175 0.000064525 -0.000025700 14 1 -0.000018518 -0.000024416 -0.000038561 15 6 -0.000250995 0.000043633 -0.000138823 16 1 -0.000011869 0.000034901 0.000059056 17 6 -0.000245649 -0.000064099 -0.000147583 18 1 0.000016683 0.000024241 0.000080182 19 8 0.000087370 0.000006712 -0.000026352 20 8 0.000030591 -0.000035646 0.000085883 21 6 0.000025873 0.000023443 -0.000049986 22 1 0.000001308 0.000001973 -0.000000755 23 1 -0.000005422 -0.000004932 -0.000005419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659838 RMS 0.000137362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408908 RMS 0.000057918 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 --- -0.06673 0.00128 0.00260 0.00350 0.00640 Eigenvalues --- 0.01106 0.01328 0.01541 0.01734 0.02111 Eigenvalues --- 0.02342 0.02364 0.02574 0.02989 0.03119 Eigenvalues --- 0.03265 0.03508 0.03670 0.04204 0.04277 Eigenvalues --- 0.04342 0.05290 0.05680 0.05997 0.06435 Eigenvalues --- 0.06656 0.06721 0.07005 0.07054 0.07553 Eigenvalues --- 0.08038 0.08589 0.08988 0.09101 0.10114 Eigenvalues --- 0.10171 0.10419 0.12126 0.14636 0.19557 Eigenvalues --- 0.23616 0.24122 0.24361 0.25120 0.25220 Eigenvalues --- 0.25237 0.25995 0.26236 0.26389 0.26712 Eigenvalues --- 0.26891 0.27503 0.28781 0.31544 0.32076 Eigenvalues --- 0.32316 0.33451 0.33852 0.35149 0.38245 Eigenvalues --- 0.43386 0.46793 0.61016 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D63 1 0.60757 0.50183 -0.17530 0.15188 -0.14447 D76 R18 D72 R9 D65 1 0.14198 -0.13941 -0.12514 -0.11947 0.11591 RFO step: Lambda0=1.772890442D-06 Lambda=-6.42667282D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370352 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84887 -0.00009 0.00000 -0.00026 -0.00025 2.84861 R2 2.91191 0.00003 0.00000 0.00014 0.00014 2.91205 R3 2.09800 0.00000 0.00000 -0.00022 -0.00022 2.09778 R4 2.09473 0.00000 0.00000 0.00027 0.00027 2.09499 R5 2.62716 0.00012 0.00000 0.00145 0.00145 2.62862 R6 2.05904 -0.00002 0.00000 -0.00007 -0.00007 2.05897 R7 4.05452 0.00015 0.00000 -0.00322 -0.00322 4.05129 R8 2.84863 -0.00006 0.00000 0.00011 0.00011 2.84874 R9 2.62831 -0.00038 0.00000 -0.00085 -0.00086 2.62746 R10 2.05914 -0.00005 0.00000 -0.00011 -0.00011 2.05903 R11 4.05437 0.00024 0.00000 -0.00153 -0.00153 4.05284 R12 2.09770 0.00000 0.00000 0.00015 0.00015 2.09785 R13 2.09514 0.00000 0.00000 -0.00025 -0.00025 2.09489 R14 2.05108 0.00001 0.00000 -0.00011 -0.00011 2.05097 R15 2.65720 0.00041 0.00000 0.00030 0.00030 2.65750 R16 2.05103 0.00001 0.00000 0.00004 0.00004 2.05107 R17 2.02862 -0.00007 0.00000 -0.00017 -0.00017 2.02844 R18 2.64671 -0.00001 0.00000 0.00106 0.00106 2.64776 R19 2.66932 -0.00009 0.00000 -0.00044 -0.00044 2.66887 R20 2.02864 -0.00004 0.00000 -0.00019 -0.00019 2.02845 R21 2.66877 -0.00001 0.00000 0.00035 0.00035 2.66912 R22 2.74468 -0.00001 0.00000 -0.00007 -0.00007 2.74461 R23 2.74473 -0.00005 0.00000 -0.00016 -0.00016 2.74456 R24 2.07524 0.00000 0.00000 0.00006 0.00006 2.07530 R25 2.07412 -0.00001 0.00000 -0.00004 -0.00004 2.07408 A1 1.96931 0.00000 0.00000 -0.00056 -0.00056 1.96874 A2 1.88294 0.00001 0.00000 0.00105 0.00105 1.88399 A3 1.91863 -0.00002 0.00000 -0.00059 -0.00059 1.91804 A4 1.91193 0.00000 0.00000 0.00049 0.00050 1.91243 A5 1.93018 0.00001 0.00000 -0.00012 -0.00012 1.93006 A6 1.84618 0.00000 0.00000 -0.00022 -0.00022 1.84596 A7 2.09723 -0.00002 0.00000 0.00030 0.00031 2.09754 A8 2.00338 0.00002 0.00000 0.00051 0.00051 2.00389 A9 1.69917 -0.00005 0.00000 -0.00231 -0.00232 1.69685 A10 2.10707 0.00002 0.00000 -0.00082 -0.00082 2.10625 A11 1.66706 0.00004 0.00000 0.00261 0.00261 1.66967 A12 1.71092 -0.00002 0.00000 -0.00043 -0.00043 1.71049 A13 2.09837 0.00005 0.00000 -0.00079 -0.00079 2.09757 A14 2.00367 0.00000 0.00000 -0.00022 -0.00022 2.00345 A15 1.69509 -0.00009 0.00000 0.00235 0.00234 1.69743 A16 2.10575 -0.00004 0.00000 0.00092 0.00092 2.10667 A17 1.66896 0.00008 0.00000 0.00005 0.00005 1.66901 A18 1.71274 -0.00002 0.00000 -0.00216 -0.00216 1.71058 A19 1.96869 0.00006 0.00000 0.00019 0.00018 1.96888 A20 1.91267 0.00000 0.00000 -0.00050 -0.00050 1.91218 A21 1.93000 -0.00002 0.00000 0.00022 0.00022 1.93022 A22 1.88451 -0.00003 0.00000 -0.00085 -0.00084 1.88366 A23 1.91788 -0.00002 0.00000 0.00030 0.00030 1.91818 A24 1.84545 0.00002 0.00000 0.00063 0.00063 1.84608 A25 2.11468 0.00004 0.00000 -0.00022 -0.00021 2.11446 A26 2.05848 -0.00008 0.00000 -0.00009 -0.00009 2.05839 A27 2.09687 0.00004 0.00000 0.00028 0.00028 2.09715 A28 2.05908 0.00001 0.00000 -0.00055 -0.00056 2.05852 A29 2.11415 -0.00002 0.00000 0.00047 0.00047 2.11462 A30 2.09684 0.00000 0.00000 0.00008 0.00008 2.09692 A31 1.53083 0.00000 0.00000 0.00184 0.00184 1.53267 A32 1.88067 -0.00001 0.00000 0.00003 0.00002 1.88069 A33 1.79291 -0.00001 0.00000 -0.00238 -0.00238 1.79053 A34 2.30191 0.00003 0.00000 -0.00063 -0.00063 2.30127 A35 1.94101 -0.00002 0.00000 0.00038 0.00038 1.94138 A36 1.90578 0.00000 0.00000 0.00029 0.00029 1.90607 A37 1.88113 0.00001 0.00000 -0.00015 -0.00015 1.88098 A38 1.53320 -0.00002 0.00000 0.00075 0.00075 1.53395 A39 1.79041 -0.00004 0.00000 0.00073 0.00073 1.79115 A40 2.30065 0.00002 0.00000 0.00028 0.00028 2.30093 A41 1.90637 0.00001 0.00000 -0.00062 -0.00063 1.90575 A42 1.94116 0.00000 0.00000 -0.00033 -0.00033 1.94083 A43 1.87450 0.00000 0.00000 0.00003 0.00003 1.87453 A44 1.87433 -0.00002 0.00000 0.00031 0.00030 1.87464 A45 1.86165 0.00001 0.00000 0.00022 0.00022 1.86187 A46 1.88855 0.00001 0.00000 -0.00009 -0.00009 1.88846 A47 1.89795 -0.00001 0.00000 -0.00006 -0.00006 1.89789 A48 1.88847 0.00000 0.00000 0.00008 0.00008 1.88855 A49 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A50 2.02295 0.00000 0.00000 -0.00012 -0.00012 2.02283 D1 -0.58998 0.00003 0.00000 0.00340 0.00340 -0.58658 D2 2.95624 -0.00001 0.00000 0.00360 0.00360 2.95984 D3 1.16904 0.00003 0.00000 0.00513 0.00513 1.17417 D4 1.52451 0.00003 0.00000 0.00439 0.00439 1.52890 D5 -1.21246 -0.00001 0.00000 0.00459 0.00459 -1.20786 D6 -2.99966 0.00004 0.00000 0.00612 0.00612 -2.99354 D7 -2.75342 0.00002 0.00000 0.00441 0.00441 -2.74902 D8 0.79279 -0.00001 0.00000 0.00461 0.00461 0.79740 D9 -0.99441 0.00003 0.00000 0.00613 0.00613 -0.98827 D10 0.00529 0.00000 0.00000 -0.00595 -0.00595 -0.00066 D11 2.10532 -0.00001 0.00000 -0.00725 -0.00725 2.09808 D12 -2.15022 0.00000 0.00000 -0.00664 -0.00664 -2.15687 D13 -2.09264 0.00000 0.00000 -0.00726 -0.00726 -2.09990 D14 0.00739 -0.00001 0.00000 -0.00856 -0.00856 -0.00117 D15 2.03503 -0.00001 0.00000 -0.00795 -0.00795 2.02708 D16 2.16236 -0.00001 0.00000 -0.00722 -0.00722 2.15513 D17 -2.02080 -0.00002 0.00000 -0.00852 -0.00852 -2.02931 D18 0.00685 -0.00001 0.00000 -0.00791 -0.00791 -0.00107 D19 -2.69925 -0.00003 0.00000 0.00046 0.00046 -2.69878 D20 0.61576 -0.00002 0.00000 0.00058 0.00058 0.61634 D21 0.01355 0.00000 0.00000 0.00058 0.00058 0.01413 D22 -2.95463 0.00002 0.00000 0.00070 0.00070 -2.95393 D23 1.80681 0.00001 0.00000 0.00152 0.00152 1.80833 D24 -1.16138 0.00002 0.00000 0.00164 0.00164 -1.15973 D25 -1.09829 -0.00001 0.00000 -0.00583 -0.00583 -1.10411 D26 2.85449 -0.00002 0.00000 -0.00639 -0.00639 2.84810 D27 0.91249 -0.00001 0.00000 -0.00625 -0.00625 0.90624 D28 1.02105 -0.00003 0.00000 -0.00541 -0.00541 1.01564 D29 -1.30936 -0.00005 0.00000 -0.00598 -0.00598 -1.31533 D30 3.03184 -0.00004 0.00000 -0.00584 -0.00584 3.02600 D31 -3.13036 -0.00001 0.00000 -0.00575 -0.00575 -3.13611 D32 0.82241 -0.00003 0.00000 -0.00631 -0.00631 0.81610 D33 -1.11958 -0.00002 0.00000 -0.00618 -0.00618 -1.12575 D34 0.58155 0.00003 0.00000 0.00616 0.00616 0.58771 D35 -1.53456 0.00003 0.00000 0.00725 0.00725 -1.52731 D36 2.74376 0.00004 0.00000 0.00681 0.00681 2.75057 D37 -2.96473 0.00005 0.00000 0.00616 0.00616 -2.95857 D38 1.20234 0.00004 0.00000 0.00725 0.00725 1.20959 D39 -0.80252 0.00005 0.00000 0.00680 0.00680 -0.79572 D40 -1.17746 -0.00001 0.00000 0.00485 0.00485 -1.17261 D41 2.98961 -0.00002 0.00000 0.00594 0.00594 2.99555 D42 0.98475 -0.00001 0.00000 0.00550 0.00550 0.99025 D43 -0.61414 0.00002 0.00000 -0.00223 -0.00223 -0.61638 D44 2.70057 0.00002 0.00000 -0.00219 -0.00219 2.69838 D45 2.95590 -0.00001 0.00000 -0.00193 -0.00193 2.95397 D46 -0.01257 0.00000 0.00000 -0.00189 -0.00189 -0.01447 D47 1.15960 -0.00003 0.00000 0.00038 0.00038 1.15998 D48 -1.80887 -0.00002 0.00000 0.00042 0.00042 -1.80845 D49 -2.84533 0.00001 0.00000 -0.00530 -0.00530 -2.85063 D50 1.10716 -0.00001 0.00000 -0.00536 -0.00536 1.10180 D51 -0.90392 0.00000 0.00000 -0.00460 -0.00460 -0.90852 D52 1.31773 -0.00003 0.00000 -0.00494 -0.00494 1.31279 D53 -1.01296 -0.00006 0.00000 -0.00501 -0.00501 -1.01796 D54 -3.02404 -0.00005 0.00000 -0.00424 -0.00424 -3.02829 D55 -0.81349 0.00000 0.00000 -0.00546 -0.00546 -0.81894 D56 3.13901 -0.00003 0.00000 -0.00552 -0.00552 3.13349 D57 1.12792 -0.00002 0.00000 -0.00476 -0.00476 1.12316 D58 0.00068 -0.00001 0.00000 -0.00091 -0.00091 -0.00022 D59 2.97094 -0.00002 0.00000 -0.00091 -0.00091 2.97003 D60 -2.96934 0.00001 0.00000 -0.00074 -0.00074 -2.97008 D61 0.00092 0.00000 0.00000 -0.00074 -0.00074 0.00018 D62 -0.00416 -0.00001 0.00000 0.00530 0.00530 0.00114 D63 1.80278 -0.00002 0.00000 0.00638 0.00638 1.80916 D64 -1.93696 0.00002 0.00000 0.00482 0.00482 -1.93214 D65 -1.80787 -0.00001 0.00000 0.00295 0.00295 -1.80492 D66 -0.00094 -0.00002 0.00000 0.00403 0.00404 0.00309 D67 2.54251 0.00002 0.00000 0.00247 0.00247 2.54499 D68 1.93103 -0.00003 0.00000 0.00269 0.00269 1.93371 D69 -2.54523 -0.00003 0.00000 0.00377 0.00377 -2.54146 D70 -0.00177 0.00001 0.00000 0.00221 0.00221 0.00044 D71 1.95665 -0.00001 0.00000 -0.00090 -0.00091 1.95574 D72 -2.71202 -0.00002 0.00000 0.00026 0.00026 -2.71176 D73 -0.03620 0.00000 0.00000 0.00010 0.00010 -0.03610 D74 -1.95339 -0.00002 0.00000 -0.00354 -0.00353 -1.95692 D75 0.03901 -0.00002 0.00000 -0.00360 -0.00360 0.03541 D76 2.71362 0.00002 0.00000 -0.00457 -0.00457 2.70905 D77 0.05896 -0.00002 0.00000 -0.00226 -0.00227 0.05669 D78 2.08723 0.00000 0.00000 -0.00210 -0.00210 2.08513 D79 -1.98503 -0.00001 0.00000 -0.00235 -0.00235 -1.98738 D80 -0.06001 0.00002 0.00000 0.00357 0.00357 -0.05644 D81 -2.08834 0.00001 0.00000 0.00352 0.00352 -2.08482 D82 1.98403 0.00001 0.00000 0.00361 0.00361 1.98764 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.014808 0.001800 NO RMS Displacement 0.003703 0.001200 NO Predicted change in Energy=-2.333149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133259 -0.049481 -0.010709 2 6 0 -0.766478 0.525054 -1.355215 3 6 0 -0.776135 -2.184413 -1.338392 4 6 0 -1.138242 -1.590434 -0.001013 5 1 0 -0.398962 0.324745 0.732985 6 1 0 -2.117381 0.345516 0.312596 7 1 0 -0.405391 -1.959770 0.746596 8 1 0 -2.124429 -1.975102 0.328215 9 6 0 0.144804 -0.135258 -2.172800 10 1 0 0.727152 0.403132 -2.913708 11 6 0 0.139454 -1.541509 -2.163958 12 1 0 0.717891 -2.093404 -2.898036 13 1 0 -0.941811 -3.258136 -1.421324 14 1 0 -0.923776 1.598850 -1.451950 15 6 0 -2.517416 -1.530055 -2.405807 16 1 0 -2.273957 -2.251109 -3.162779 17 6 0 -2.512621 -0.128947 -2.413219 18 1 0 -2.266541 0.582103 -3.178761 19 8 0 -3.571674 -1.986799 -1.584507 20 8 0 -3.563560 0.343278 -1.596204 21 6 0 -4.220436 -0.816606 -1.019546 22 1 0 -5.269024 -0.814646 -1.345891 23 1 0 -4.056067 -0.811717 0.065623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507420 0.000000 3 C 2.539334 2.709536 0.000000 4 C 1.540992 2.539166 1.507487 0.000000 5 H 1.110098 2.129736 3.275476 2.180184 0.000000 6 H 1.108623 2.153780 3.305336 2.192024 1.769215 7 H 2.180024 3.274499 2.129576 1.110134 2.284564 8 H 2.192100 3.305865 2.153900 1.108568 2.903510 9 C 2.513055 1.391004 2.396540 2.912114 2.991801 10 H 3.477555 2.162104 3.381846 3.992217 3.817414 11 C 2.912461 2.396968 1.390391 2.512615 3.487847 12 H 3.992623 3.382302 2.161686 3.477205 4.503235 13 H 3.510265 3.787827 1.089590 2.199341 4.215777 14 H 2.199558 1.089559 3.787846 3.510377 2.583160 15 C 3.137592 2.897067 2.144672 2.772869 4.216651 16 H 4.010475 3.639624 2.361421 3.423903 5.032655 17 C 2.771464 2.143853 2.897512 3.137451 3.817328 18 H 3.423417 2.361941 3.641687 4.011367 4.342332 19 O 3.489400 3.772413 2.813301 2.930213 4.558520 20 O 2.928211 2.813323 3.771662 3.487986 3.929395 21 C 3.337199 3.720558 3.719646 3.337085 4.356341 22 H 4.412793 4.697638 4.697060 4.412924 5.416405 23 H 3.021529 3.824543 3.822761 3.020685 3.887330 6 7 8 9 10 6 H 0.000000 7 H 2.904068 0.000000 8 H 2.320682 1.769285 0.000000 9 C 3.394970 3.486321 3.845714 0.000000 10 H 4.301595 4.501531 4.929257 1.085328 0.000000 11 C 3.845450 2.990505 3.394715 1.406288 2.165443 12 H 4.929022 3.816145 4.301334 2.165347 2.496602 13 H 4.168304 2.583289 2.470961 3.390843 4.291565 14 H 2.471672 4.214985 4.169375 2.160699 2.508394 15 C 3.326787 3.818763 2.797746 3.014492 3.810825 16 H 4.341108 4.342768 3.505079 3.362632 4.014186 17 C 2.794888 4.216249 3.327828 2.668286 3.321103 18 H 3.502542 5.033232 4.342623 2.709456 3.010728 19 O 3.339710 3.931936 2.398574 4.193627 5.094943 20 O 2.394777 4.557057 3.339068 3.783309 4.488832 21 C 2.747357 4.356678 2.748057 4.566131 5.436380 22 H 3.745585 5.417078 3.746701 5.518594 6.316261 23 H 2.271274 3.887053 2.270164 4.807853 5.764672 11 12 13 14 15 11 C 0.000000 12 H 1.085380 0.000000 13 H 2.160428 2.508364 0.000000 14 H 3.391057 4.291733 4.857116 0.000000 15 C 2.667880 3.320672 2.537322 3.638622 0.000000 16 H 2.706609 3.007676 2.412754 4.424038 1.073405 17 C 3.015123 3.811870 3.639110 2.536484 1.401135 18 H 3.365764 4.017957 4.426164 2.412192 2.263096 19 O 3.782396 4.487438 2.925595 4.459351 1.412307 20 O 4.193696 5.095392 4.458064 2.926727 2.293306 21 C 4.565501 5.435624 4.107538 4.109667 2.308897 22 H 5.518079 6.315657 4.970020 4.971658 3.034234 23 H 4.806872 5.763390 4.230197 4.233805 2.998570 16 17 18 19 20 16 H 0.000000 17 C 2.263266 0.000000 18 H 2.833267 1.073407 0.000000 19 O 2.060309 2.293462 3.293065 0.000000 20 O 3.293643 1.412439 2.060045 2.330121 0.000000 21 C 3.231103 2.309075 3.230526 1.452385 1.452361 22 H 3.786150 3.034325 3.784867 2.076506 2.076548 23 H 3.958578 2.998842 3.958682 2.082877 2.082845 21 22 23 21 C 0.000000 22 H 1.098200 0.000000 23 H 1.097557 1.861087 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 -0.702444 -0.772756 1.433175 2 6 0 -1.094161 -1.354886 0.099009 3 6 0 -1.093669 1.354647 0.103019 4 6 0 -0.702670 0.768234 1.435594 5 1 0 -1.420326 -1.145967 2.193226 6 1 0 0.289358 -1.162861 1.738451 7 1 0 -1.421635 1.138595 2.196067 8 1 0 0.288580 1.157816 1.743119 9 6 0 -2.024004 -0.701559 -0.703143 10 1 0 -2.619236 -1.245429 -1.429670 11 6 0 -2.023408 0.704728 -0.700957 12 1 0 -2.618417 1.251170 -1.425812 13 1 0 -0.933459 2.428525 0.011771 14 1 0 -0.935075 -2.428585 0.004130 15 6 0 0.628087 0.701196 -0.996153 16 1 0 0.366934 1.417831 -1.751424 17 6 0 0.628058 -0.699939 -0.996943 18 1 0 0.369134 -1.415434 -1.754061 19 8 0 1.697034 1.165412 -0.198364 20 8 0 1.696857 -1.164709 -0.199046 21 6 0 2.361121 0.000122 0.358873 22 1 0 3.402937 0.000198 0.011510 23 1 0 2.218617 -0.000199 1.447139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000950 1.0979946 1.0233170 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 383.3743466823 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003004 -0.000291 0.000235 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543261884661E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.000001173 -0.000010246 -0.000003195 2 6 0.000033917 -0.000150638 -0.000206552 3 6 -0.000282610 -0.000138407 0.000184723 4 6 0.000018230 0.000013825 -0.000005679 5 1 0.000007150 -0.000006093 -0.000004913 6 1 0.000007649 0.000009142 0.000016811 7 1 -0.000008172 -0.000006513 0.000002185 8 1 0.000000600 0.000005059 0.000003985 9 6 -0.000162097 0.000081378 0.000114337 10 1 -0.000002453 -0.000001567 0.000012022 11 6 0.000226131 0.000205573 -0.000188843 12 1 -0.000004327 0.000002692 -0.000008979 13 1 0.000018705 -0.000005429 -0.000005982 14 1 0.000024536 0.000004638 0.000016627 15 6 0.000106730 0.000141004 0.000087382 16 1 -0.000047928 0.000012635 -0.000013783 17 6 0.000071601 -0.000171581 0.000065396 18 1 0.000028385 -0.000003579 -0.000004639 19 8 0.000003587 0.000016480 -0.000029222 20 8 -0.000033786 -0.000004071 -0.000020484 21 6 -0.000006029 0.000005988 -0.000016347 22 1 -0.000001826 0.000000166 0.000003852 23 1 0.000003182 -0.000000458 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282610 RMS 0.000081822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274338 RMS 0.000035118 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06675 0.00085 0.00306 0.00362 0.00649 Eigenvalues --- 0.01106 0.01332 0.01546 0.01716 0.02109 Eigenvalues --- 0.02345 0.02361 0.02567 0.02989 0.03120 Eigenvalues --- 0.03264 0.03508 0.03674 0.04204 0.04279 Eigenvalues --- 0.04343 0.05301 0.05680 0.05999 0.06431 Eigenvalues --- 0.06655 0.06718 0.07007 0.07055 0.07559 Eigenvalues --- 0.08039 0.08589 0.08988 0.09100 0.10114 Eigenvalues --- 0.10175 0.10419 0.12127 0.14638 0.19580 Eigenvalues --- 0.23616 0.24125 0.24366 0.25120 0.25220 Eigenvalues --- 0.25237 0.25994 0.26237 0.26390 0.26723 Eigenvalues --- 0.26891 0.27506 0.28779 0.31544 0.32074 Eigenvalues --- 0.32324 0.33500 0.33865 0.35152 0.38488 Eigenvalues --- 0.43397 0.46809 0.61044 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D63 D67 1 -0.60065 -0.51156 0.17823 0.15064 -0.14810 D76 R18 D72 R9 D43 1 -0.14620 0.13728 0.12471 0.12017 -0.11409 RFO step: Lambda0=1.254261238D-07 Lambda=-1.06957844D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084818 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84861 0.00002 0.00000 -0.00006 -0.00006 2.84855 R2 2.91205 -0.00001 0.00000 -0.00007 -0.00007 2.91199 R3 2.09778 0.00000 0.00000 0.00005 0.00005 2.09783 R4 2.09499 0.00000 0.00000 -0.00002 -0.00002 2.09497 R5 2.62862 -0.00020 0.00000 -0.00088 -0.00088 2.62774 R6 2.05897 0.00000 0.00000 0.00001 0.00001 2.05898 R7 4.05129 -0.00007 0.00000 0.00322 0.00322 4.05451 R8 2.84874 -0.00002 0.00000 -0.00006 -0.00006 2.84867 R9 2.62746 0.00027 0.00000 0.00083 0.00083 2.62829 R10 2.05903 0.00000 0.00000 -0.00002 -0.00002 2.05901 R11 4.05284 -0.00006 0.00000 -0.00261 -0.00261 4.05023 R12 2.09785 0.00000 0.00000 0.00002 0.00002 2.09787 R13 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 R14 2.05097 -0.00001 0.00000 0.00007 0.00007 2.05105 R15 2.65750 -0.00007 0.00000 0.00007 0.00007 2.65757 R16 2.05107 0.00000 0.00000 -0.00011 -0.00011 2.05096 R17 2.02844 -0.00001 0.00000 0.00011 0.00011 2.02855 R18 2.64776 -0.00013 0.00000 -0.00067 -0.00067 2.64709 R19 2.66887 -0.00001 0.00000 0.00031 0.00031 2.66918 R20 2.02845 0.00001 0.00000 -0.00004 -0.00004 2.02841 R21 2.66912 0.00002 0.00000 -0.00026 -0.00026 2.66886 R22 2.74461 -0.00002 0.00000 -0.00010 -0.00010 2.74451 R23 2.74456 -0.00003 0.00000 0.00009 0.00009 2.74466 R24 2.07530 0.00000 0.00000 -0.00002 -0.00002 2.07528 R25 2.07408 0.00000 0.00000 0.00002 0.00002 2.07410 A1 1.96874 0.00001 0.00000 0.00010 0.00010 1.96885 A2 1.88399 -0.00001 0.00000 -0.00010 -0.00010 1.88390 A3 1.91804 0.00001 0.00000 0.00008 0.00008 1.91812 A4 1.91243 0.00000 0.00000 -0.00015 -0.00015 1.91228 A5 1.93006 -0.00001 0.00000 0.00013 0.00013 1.93018 A6 1.84596 0.00000 0.00000 -0.00010 -0.00010 1.84586 A7 2.09754 0.00004 0.00000 0.00044 0.00044 2.09797 A8 2.00389 -0.00001 0.00000 -0.00017 -0.00017 2.00373 A9 1.69685 0.00000 0.00000 -0.00040 -0.00040 1.69645 A10 2.10625 -0.00004 0.00000 0.00014 0.00014 2.10639 A11 1.66967 0.00000 0.00000 -0.00113 -0.00113 1.66854 A12 1.71049 0.00002 0.00000 0.00059 0.00059 1.71108 A13 2.09757 -0.00002 0.00000 -0.00025 -0.00025 2.09732 A14 2.00345 0.00001 0.00000 0.00022 0.00022 2.00367 A15 1.69743 0.00003 0.00000 0.00044 0.00044 1.69788 A16 2.10667 0.00001 0.00000 -0.00036 -0.00036 2.10631 A17 1.66901 -0.00004 0.00000 0.00029 0.00029 1.66929 A18 1.71058 0.00002 0.00000 0.00020 0.00020 1.71078 A19 1.96888 -0.00003 0.00000 0.00002 0.00002 1.96890 A20 1.91218 0.00001 0.00000 0.00006 0.00006 1.91223 A21 1.93022 0.00001 0.00000 -0.00005 -0.00005 1.93017 A22 1.88366 0.00001 0.00000 -0.00010 -0.00010 1.88356 A23 1.91818 0.00001 0.00000 0.00016 0.00016 1.91834 A24 1.84608 -0.00001 0.00000 -0.00009 -0.00009 1.84599 A25 2.11446 -0.00003 0.00000 0.00002 0.00002 2.11449 A26 2.05839 0.00005 0.00000 0.00027 0.00027 2.05866 A27 2.09715 -0.00002 0.00000 -0.00026 -0.00026 2.09689 A28 2.05852 -0.00006 0.00000 -0.00019 -0.00019 2.05833 A29 2.11462 0.00003 0.00000 -0.00006 -0.00006 2.11456 A30 2.09692 0.00002 0.00000 0.00015 0.00015 2.09708 A31 1.53267 0.00002 0.00000 0.00110 0.00110 1.53377 A32 1.88069 0.00001 0.00000 0.00052 0.00052 1.88121 A33 1.79053 0.00000 0.00000 0.00075 0.00075 1.79129 A34 2.30127 -0.00002 0.00000 -0.00046 -0.00046 2.30081 A35 1.94138 -0.00001 0.00000 -0.00069 -0.00069 1.94069 A36 1.90607 0.00002 0.00000 -0.00018 -0.00018 1.90589 A37 1.88098 0.00003 0.00000 -0.00034 -0.00034 1.88064 A38 1.53395 -0.00003 0.00000 -0.00214 -0.00214 1.53181 A39 1.79115 0.00002 0.00000 0.00017 0.00017 1.79132 A40 2.30093 0.00000 0.00000 0.00066 0.00066 2.30158 A41 1.90575 0.00000 0.00000 0.00038 0.00038 1.90613 A42 1.94083 -0.00001 0.00000 0.00034 0.00034 1.94117 A43 1.87453 0.00001 0.00000 0.00000 0.00000 1.87453 A44 1.87464 0.00001 0.00000 -0.00015 -0.00015 1.87449 A45 1.86187 -0.00003 0.00000 -0.00009 -0.00009 1.86177 A46 1.88846 0.00001 0.00000 0.00012 0.00012 1.88858 A47 1.89789 0.00001 0.00000 0.00002 0.00002 1.89791 A48 1.88855 0.00001 0.00000 -0.00003 -0.00003 1.88852 A49 1.89787 0.00001 0.00000 -0.00003 -0.00003 1.89784 A50 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -0.58658 -0.00003 0.00000 0.00113 0.00113 -0.58544 D2 2.95984 0.00000 0.00000 0.00008 0.00008 2.95992 D3 1.17417 -0.00002 0.00000 -0.00035 -0.00035 1.17382 D4 1.52890 -0.00002 0.00000 0.00095 0.00095 1.52985 D5 -1.20786 0.00001 0.00000 -0.00011 -0.00011 -1.20797 D6 -2.99354 -0.00001 0.00000 -0.00053 -0.00053 -2.99407 D7 -2.74902 -0.00003 0.00000 0.00083 0.00083 -2.74819 D8 0.79740 0.00000 0.00000 -0.00023 -0.00023 0.79717 D9 -0.98827 -0.00002 0.00000 -0.00065 -0.00065 -0.98893 D10 -0.00066 -0.00001 0.00000 -0.00100 -0.00100 -0.00166 D11 2.09808 -0.00001 0.00000 -0.00108 -0.00108 2.09700 D12 -2.15687 -0.00001 0.00000 -0.00118 -0.00118 -2.15805 D13 -2.09990 0.00000 0.00000 -0.00084 -0.00084 -2.10075 D14 -0.00117 0.00000 0.00000 -0.00092 -0.00092 -0.00209 D15 2.02708 0.00000 0.00000 -0.00103 -0.00103 2.02605 D16 2.15513 0.00000 0.00000 -0.00071 -0.00071 2.15442 D17 -2.02931 0.00000 0.00000 -0.00079 -0.00079 -2.03011 D18 -0.00107 0.00000 0.00000 -0.00090 -0.00090 -0.00197 D19 -2.69878 0.00001 0.00000 -0.00078 -0.00078 -2.69957 D20 0.61634 0.00001 0.00000 -0.00098 -0.00098 0.61536 D21 0.01413 -0.00001 0.00000 0.00027 0.00027 0.01440 D22 -2.95393 -0.00001 0.00000 0.00007 0.00007 -2.95386 D23 1.80833 0.00001 0.00000 0.00028 0.00028 1.80861 D24 -1.15973 0.00000 0.00000 0.00009 0.00009 -1.15965 D25 -1.10411 0.00000 0.00000 0.00100 0.00100 -1.10311 D26 2.84810 0.00000 0.00000 0.00124 0.00124 2.84934 D27 0.90624 0.00001 0.00000 0.00137 0.00137 0.90761 D28 1.01564 0.00004 0.00000 0.00113 0.00113 1.01677 D29 -1.31533 0.00004 0.00000 0.00138 0.00138 -1.31396 D30 3.02600 0.00005 0.00000 0.00151 0.00151 3.02750 D31 -3.13611 0.00000 0.00000 0.00114 0.00114 -3.13497 D32 0.81610 0.00001 0.00000 0.00138 0.00138 0.81748 D33 -1.12575 0.00002 0.00000 0.00151 0.00151 -1.12425 D34 0.58771 -0.00002 0.00000 0.00047 0.00047 0.58819 D35 -1.52731 -0.00002 0.00000 0.00046 0.00046 -1.52685 D36 2.75057 -0.00002 0.00000 0.00054 0.00054 2.75111 D37 -2.95857 -0.00001 0.00000 -0.00058 -0.00058 -2.95915 D38 1.20959 -0.00001 0.00000 -0.00059 -0.00059 1.20900 D39 -0.79572 -0.00001 0.00000 -0.00051 -0.00051 -0.79623 D40 -1.17261 0.00002 0.00000 -0.00008 -0.00008 -1.17269 D41 2.99555 0.00002 0.00000 -0.00009 -0.00009 2.99546 D42 0.99025 0.00002 0.00000 -0.00001 -0.00001 0.99023 D43 -0.61638 -0.00001 0.00000 -0.00027 -0.00027 -0.61665 D44 2.69838 0.00000 0.00000 0.00035 0.00035 2.69873 D45 2.95397 -0.00002 0.00000 0.00071 0.00071 2.95468 D46 -0.01447 0.00000 0.00000 0.00134 0.00134 -0.01313 D47 1.15998 -0.00001 0.00000 0.00037 0.00037 1.16036 D48 -1.80845 0.00000 0.00000 0.00100 0.00100 -1.80745 D49 -2.85063 -0.00001 0.00000 0.00087 0.00087 -2.84976 D50 1.10180 0.00000 0.00000 0.00079 0.00079 1.10259 D51 -0.90852 -0.00002 0.00000 0.00044 0.00044 -0.90808 D52 1.31279 0.00001 0.00000 0.00098 0.00098 1.31377 D53 -1.01796 0.00002 0.00000 0.00090 0.00090 -1.01706 D54 -3.02829 0.00000 0.00000 0.00055 0.00055 -3.02774 D55 -0.81894 0.00001 0.00000 0.00124 0.00124 -0.81770 D56 3.13349 0.00002 0.00000 0.00116 0.00116 3.13465 D57 1.12316 0.00000 0.00000 0.00081 0.00081 1.12397 D58 -0.00022 0.00001 0.00000 0.00056 0.00056 0.00034 D59 2.97003 -0.00001 0.00000 -0.00008 -0.00008 2.96996 D60 -2.97008 0.00000 0.00000 0.00034 0.00034 -2.96974 D61 0.00018 -0.00001 0.00000 -0.00030 -0.00030 -0.00012 D62 0.00114 0.00002 0.00000 -0.00099 -0.00099 0.00015 D63 1.80916 0.00000 0.00000 -0.00407 -0.00407 1.80509 D64 -1.93214 -0.00001 0.00000 -0.00121 -0.00121 -1.93334 D65 -1.80492 0.00000 0.00000 -0.00285 -0.00285 -1.80777 D66 0.00309 -0.00002 0.00000 -0.00593 -0.00593 -0.00283 D67 2.54499 -0.00003 0.00000 -0.00307 -0.00307 2.54192 D68 1.93371 0.00003 0.00000 0.00005 0.00005 1.93377 D69 -2.54146 0.00001 0.00000 -0.00302 -0.00302 -2.54448 D70 0.00044 0.00000 0.00000 -0.00016 -0.00016 0.00027 D71 1.95574 0.00001 0.00000 0.00056 0.00056 1.95631 D72 -2.71176 0.00002 0.00000 0.00190 0.00190 -2.70985 D73 -0.03610 0.00000 0.00000 -0.00031 -0.00031 -0.03641 D74 -1.95692 -0.00003 0.00000 0.00071 0.00071 -1.95621 D75 0.03541 0.00001 0.00000 0.00057 0.00057 0.03597 D76 2.70905 0.00000 0.00000 0.00291 0.00291 2.71197 D77 0.05669 0.00001 0.00000 0.00065 0.00065 0.05734 D78 2.08513 0.00000 0.00000 0.00063 0.00063 2.08576 D79 -1.98738 0.00001 0.00000 0.00072 0.00072 -1.98665 D80 -0.05644 -0.00001 0.00000 -0.00074 -0.00074 -0.05718 D81 -2.08482 0.00000 0.00000 -0.00082 -0.00082 -2.08563 D82 1.98764 -0.00001 0.00000 -0.00078 -0.00078 1.98686 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004158 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-4.720644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133093 -0.049611 -0.010354 2 6 0 -0.765822 0.525356 -1.354504 3 6 0 -0.776566 -2.184226 -1.338633 4 6 0 -1.137943 -1.590532 -0.000967 5 1 0 -0.398974 0.324387 0.733666 6 1 0 -2.117237 0.345365 0.312873 7 1 0 -0.404581 -1.960020 0.746078 8 1 0 -2.123868 -1.975295 0.328939 9 6 0 0.144496 -0.134644 -2.172622 10 1 0 0.726561 0.403886 -2.913708 11 6 0 0.139246 -1.540936 -2.164388 12 1 0 0.717068 -2.092587 -2.899050 13 1 0 -0.941588 -3.258027 -1.421705 14 1 0 -0.923197 1.599187 -1.450788 15 6 0 -2.517142 -1.530788 -2.404989 16 1 0 -2.275119 -2.252164 -3.162198 17 6 0 -2.512786 -0.130042 -2.413740 18 1 0 -2.264341 0.580862 -3.178625 19 8 0 -3.571913 -1.986886 -1.583706 20 8 0 -3.564228 0.343094 -1.598141 21 6 0 -4.220900 -0.816255 -1.020052 22 1 0 -5.269511 -0.814790 -1.346293 23 1 0 -4.056420 -0.810044 0.065102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507387 0.000000 3 C 2.539294 2.709649 0.000000 4 C 1.540956 2.539196 1.507454 0.000000 5 H 1.110122 2.129653 3.275689 2.180063 0.000000 6 H 1.108612 2.153803 3.305102 2.192078 1.769162 7 H 2.180042 3.274146 2.129475 1.110143 2.284448 8 H 2.192034 3.306286 2.153990 1.108571 2.903034 9 C 2.512940 1.390538 2.396806 2.912103 2.992086 10 H 3.477562 2.161730 3.382096 3.992260 3.817916 11 C 2.912517 2.396794 1.390829 2.512780 3.488241 12 H 3.992670 3.382042 2.161999 3.477357 4.503769 13 H 3.510345 3.788060 1.089579 2.199453 4.215892 14 H 2.199418 1.089564 3.787913 3.510328 2.582975 15 C 3.137475 2.897994 2.143292 2.772198 4.216570 16 H 4.011182 3.641477 2.361285 3.424078 5.033517 17 C 2.772415 2.145556 2.896547 3.137626 3.818491 18 H 3.422741 2.361367 3.639334 4.010141 4.341819 19 O 3.489457 3.773333 2.813000 2.930251 4.558480 20 O 2.930137 2.814899 3.771703 3.489517 3.931476 21 C 3.337931 3.721470 3.719714 3.338063 4.357030 22 H 4.413636 4.698859 4.697017 4.413789 5.417203 23 H 3.021555 3.824475 3.823126 3.021761 3.887265 6 7 8 9 10 6 H 0.000000 7 H 2.904420 0.000000 8 H 2.320726 1.769234 0.000000 9 C 3.394633 3.486014 3.845944 0.000000 10 H 4.301329 4.501285 4.929524 1.085367 0.000000 11 C 3.845343 2.990350 3.395148 1.406326 2.165353 12 H 4.928828 3.816101 4.301696 2.165428 2.496535 13 H 4.168375 2.583116 2.471425 3.391015 4.291667 14 H 2.471498 4.214633 4.169648 2.160366 2.508102 15 C 3.326657 3.817902 2.797608 3.014553 3.810954 16 H 4.341452 4.342682 3.505363 3.364178 4.015774 17 C 2.795870 4.216373 3.328439 2.668203 3.320906 18 H 3.502521 5.031708 4.342427 2.706748 3.007823 19 O 3.339534 3.931998 2.398995 4.193962 5.095251 20 O 2.397032 4.558845 3.341138 3.783239 4.488350 21 C 2.747990 4.357948 2.749672 4.566147 5.436180 22 H 3.746415 5.418221 3.748098 5.518776 6.316237 23 H 2.270857 3.888715 2.272043 4.807419 5.764013 11 12 13 14 15 11 C 0.000000 12 H 1.085323 0.000000 13 H 2.160598 2.508373 0.000000 14 H 3.390926 4.291518 4.857336 0.000000 15 C 2.667282 3.319613 2.536252 3.639767 0.000000 16 H 2.707514 3.007972 2.412340 4.426005 1.073464 17 C 3.014311 3.810389 3.638281 2.538564 1.400780 18 H 3.362727 4.014261 4.424197 2.412690 2.263070 19 O 3.782693 4.487389 2.925860 4.460188 1.412470 20 O 4.193557 5.094546 4.458413 2.928230 2.293213 21 C 4.565692 5.435364 4.108220 4.110321 2.308982 22 H 5.518263 6.315295 4.970515 4.972791 3.034637 23 H 4.807125 5.763446 4.231478 4.233132 2.998366 16 17 18 19 20 16 H 0.000000 17 C 2.262759 0.000000 18 H 2.833094 1.073386 0.000000 19 O 2.060021 2.293158 3.293454 0.000000 20 O 3.292938 1.412299 2.060138 2.330037 0.000000 21 C 3.230587 2.308876 3.231020 1.452331 1.452409 22 H 3.785491 3.034445 3.786335 2.076538 2.076562 23 H 3.958310 2.998311 3.958274 2.082852 2.082872 21 22 23 21 C 0.000000 22 H 1.098189 0.000000 23 H 1.097567 1.861087 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 -0.703312 -0.771832 1.433742 2 6 0 -1.095314 -1.354848 0.100085 3 6 0 -1.092959 1.354800 0.101965 4 6 0 -0.703225 0.769124 1.435197 5 1 0 -1.421330 -1.144278 2.194075 6 1 0 0.288310 -1.162077 1.739380 7 1 0 -1.422814 1.140170 2.194760 8 1 0 0.287807 1.158645 1.743513 9 6 0 -2.023790 -0.701901 -0.703152 10 1 0 -2.618702 -1.246046 -1.429794 11 6 0 -2.022894 0.704424 -0.702173 12 1 0 -2.616937 1.250488 -1.428019 13 1 0 -0.933066 2.428668 0.010177 14 1 0 -0.936432 -2.428665 0.006157 15 6 0 0.628221 0.701299 -0.995385 16 1 0 0.368916 1.418013 -1.751300 17 6 0 0.628190 -0.699480 -0.996928 18 1 0 0.366912 -1.415080 -1.753107 19 8 0 1.697599 1.164895 -0.197524 20 8 0 1.697111 -1.165140 -0.199959 21 6 0 2.361390 -0.000796 0.359083 22 1 0 3.403325 -0.000679 0.012110 23 1 0 2.218480 -0.001934 1.447306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000178 1.0978082 1.0231992 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 383.3656196432 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 0.000109 0.000117 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543292196039E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.000003930 0.000005627 0.000005196 2 6 -0.000046583 0.000028094 0.000040923 3 6 0.000068882 0.000050327 -0.000069163 4 6 0.000000893 -0.000004613 0.000010285 5 1 0.000004897 0.000000831 -0.000003674 6 1 0.000000506 -0.000001448 0.000002676 7 1 -0.000005926 -0.000000387 0.000007215 8 1 -0.000004177 0.000001109 -0.000009428 9 6 0.000063371 -0.000035228 -0.000032459 10 1 0.000003536 0.000000047 -0.000001547 11 6 -0.000079233 -0.000038345 0.000046165 12 1 0.000006059 -0.000001140 0.000007432 13 1 -0.000000047 -0.000004813 -0.000002203 14 1 -0.000000809 0.000002225 0.000003310 15 6 -0.000003337 -0.000076870 0.000002376 16 1 0.000010916 -0.000006082 -0.000002737 17 6 0.000002140 0.000085876 -0.000006411 18 1 -0.000019919 -0.000000052 -0.000010484 19 8 -0.000012594 -0.000004253 0.000010126 20 8 0.000006048 0.000001329 -0.000000368 21 6 0.000001379 -0.000002690 0.000003364 22 1 -0.000000007 0.000000702 -0.000000352 23 1 0.000000074 -0.000000247 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085876 RMS 0.000026331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077137 RMS 0.000011367 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06717 0.00042 0.00281 0.00355 0.00646 Eigenvalues --- 0.01107 0.01328 0.01552 0.01713 0.02102 Eigenvalues --- 0.02347 0.02363 0.02560 0.02990 0.03121 Eigenvalues --- 0.03272 0.03510 0.03675 0.04204 0.04287 Eigenvalues --- 0.04350 0.05331 0.05681 0.06002 0.06433 Eigenvalues --- 0.06655 0.06720 0.07015 0.07058 0.07564 Eigenvalues --- 0.08054 0.08588 0.08988 0.09105 0.10116 Eigenvalues --- 0.10179 0.10420 0.12129 0.14645 0.19602 Eigenvalues --- 0.23617 0.24127 0.24374 0.25120 0.25220 Eigenvalues --- 0.25237 0.25994 0.26238 0.26390 0.26742 Eigenvalues --- 0.26891 0.27509 0.28780 0.31545 0.32078 Eigenvalues --- 0.32336 0.33534 0.33887 0.35167 0.38863 Eigenvalues --- 0.43409 0.46839 0.61070 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D63 1 -0.59887 -0.51489 0.17746 -0.15001 0.14897 D76 R18 D72 R9 D43 1 -0.14298 0.13517 0.12400 0.12201 -0.11448 RFO step: Lambda0=3.110425667D-10 Lambda=-1.75918435D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068494 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84855 0.00000 0.00000 0.00012 0.00012 2.84867 R2 2.91199 0.00000 0.00000 0.00001 0.00001 2.91200 R3 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R4 2.09497 0.00000 0.00000 -0.00004 -0.00004 2.09493 R5 2.62774 0.00007 0.00000 0.00025 0.00025 2.62799 R6 2.05898 0.00000 0.00000 0.00005 0.00005 2.05902 R7 4.05451 0.00001 0.00000 -0.00311 -0.00311 4.05140 R8 2.84867 0.00001 0.00000 -0.00009 -0.00009 2.84858 R9 2.62829 -0.00008 0.00000 -0.00028 -0.00028 2.62800 R10 2.05901 0.00000 0.00000 -0.00003 -0.00003 2.05897 R11 4.05023 0.00000 0.00000 0.00325 0.00325 4.05348 R12 2.09787 0.00000 0.00000 -0.00002 -0.00002 2.09785 R13 2.09490 0.00000 0.00000 0.00004 0.00004 2.09494 R14 2.05105 0.00000 0.00000 -0.00004 -0.00004 2.05100 R15 2.65757 0.00001 0.00000 -0.00002 -0.00002 2.65756 R16 2.05096 0.00000 0.00000 0.00005 0.00005 2.05102 R17 2.02855 0.00001 0.00000 -0.00011 -0.00011 2.02844 R18 2.64709 0.00006 0.00000 0.00010 0.00010 2.64719 R19 2.66918 0.00001 0.00000 -0.00027 -0.00027 2.66892 R20 2.02841 0.00000 0.00000 0.00011 0.00011 2.02852 R21 2.66886 -0.00001 0.00000 0.00025 0.00025 2.66911 R22 2.74451 0.00001 0.00000 0.00011 0.00011 2.74462 R23 2.74466 0.00001 0.00000 -0.00010 -0.00010 2.74456 R24 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96885 0.00000 0.00000 0.00000 0.00000 1.96884 A2 1.88390 0.00000 0.00000 -0.00014 -0.00014 1.88375 A3 1.91812 0.00000 0.00000 0.00008 0.00008 1.91820 A4 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A5 1.93018 0.00000 0.00000 -0.00002 -0.00002 1.93016 A6 1.84586 0.00000 0.00000 0.00009 0.00009 1.84595 A7 2.09797 -0.00001 0.00000 -0.00040 -0.00040 2.09757 A8 2.00373 0.00000 0.00000 -0.00005 -0.00005 2.00368 A9 1.69645 0.00000 0.00000 0.00088 0.00088 1.69734 A10 2.10639 0.00001 0.00000 -0.00006 -0.00006 2.10633 A11 1.66854 0.00000 0.00000 0.00066 0.00066 1.66920 A12 1.71108 0.00000 0.00000 -0.00031 -0.00031 1.71077 A13 2.09732 0.00000 0.00000 0.00038 0.00038 2.09770 A14 2.00367 0.00000 0.00000 0.00004 0.00004 2.00372 A15 1.69788 -0.00001 0.00000 -0.00087 -0.00087 1.69700 A16 2.10631 0.00000 0.00000 0.00009 0.00009 2.10640 A17 1.66929 0.00001 0.00000 -0.00054 -0.00054 1.66875 A18 1.71078 -0.00001 0.00000 0.00018 0.00018 1.71096 A19 1.96890 0.00001 0.00000 -0.00002 -0.00002 1.96888 A20 1.91223 0.00000 0.00000 0.00004 0.00004 1.91227 A21 1.93017 0.00000 0.00000 0.00000 0.00000 1.93016 A22 1.88356 0.00000 0.00000 0.00018 0.00018 1.88374 A23 1.91834 0.00000 0.00000 -0.00013 -0.00013 1.91821 A24 1.84599 0.00000 0.00000 -0.00006 -0.00006 1.84593 A25 2.11449 0.00001 0.00000 0.00005 0.00005 2.11453 A26 2.05866 -0.00002 0.00000 -0.00017 -0.00017 2.05848 A27 2.09689 0.00001 0.00000 0.00011 0.00011 2.09700 A28 2.05833 0.00002 0.00000 0.00017 0.00017 2.05850 A29 2.11456 -0.00001 0.00000 -0.00003 -0.00003 2.11453 A30 2.09708 -0.00001 0.00000 -0.00009 -0.00009 2.09698 A31 1.53377 0.00000 0.00000 -0.00125 -0.00125 1.53251 A32 1.88121 0.00000 0.00000 -0.00050 -0.00050 1.88071 A33 1.79129 0.00001 0.00000 -0.00015 -0.00015 1.79114 A34 2.30081 0.00000 0.00000 0.00054 0.00054 2.30135 A35 1.94069 0.00001 0.00000 0.00040 0.00040 1.94109 A36 1.90589 -0.00001 0.00000 0.00018 0.00018 1.90607 A37 1.88064 -0.00001 0.00000 0.00045 0.00045 1.88109 A38 1.53181 0.00002 0.00000 0.00144 0.00144 1.53325 A39 1.79132 0.00000 0.00000 -0.00003 -0.00003 1.79129 A40 2.30158 0.00000 0.00000 -0.00060 -0.00060 2.30099 A41 1.90613 0.00000 0.00000 -0.00020 -0.00020 1.90592 A42 1.94117 0.00000 0.00000 -0.00031 -0.00031 1.94086 A43 1.87453 0.00000 0.00000 -0.00002 -0.00002 1.87450 A44 1.87449 0.00000 0.00000 0.00003 0.00003 1.87452 A45 1.86177 0.00001 0.00000 0.00001 0.00001 1.86179 A46 1.88858 0.00000 0.00000 -0.00006 -0.00006 1.88852 A47 1.89791 0.00000 0.00000 -0.00004 -0.00004 1.89787 A48 1.88852 0.00000 0.00000 0.00005 0.00005 1.88857 A49 1.89784 0.00000 0.00000 0.00004 0.00004 1.89788 A50 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -0.58544 0.00000 0.00000 -0.00175 -0.00175 -0.58719 D2 2.95992 0.00000 0.00000 -0.00044 -0.00044 2.95948 D3 1.17382 0.00000 0.00000 -0.00052 -0.00052 1.17330 D4 1.52985 0.00000 0.00000 -0.00185 -0.00185 1.52800 D5 -1.20797 0.00000 0.00000 -0.00054 -0.00054 -1.20851 D6 -2.99407 0.00000 0.00000 -0.00062 -0.00062 -2.99469 D7 -2.74819 0.00000 0.00000 -0.00178 -0.00178 -2.74997 D8 0.79717 0.00000 0.00000 -0.00047 -0.00047 0.79670 D9 -0.98893 0.00000 0.00000 -0.00055 -0.00055 -0.98948 D10 -0.00166 0.00000 0.00000 0.00206 0.00206 0.00040 D11 2.09700 0.00001 0.00000 0.00230 0.00230 2.09930 D12 -2.15805 0.00001 0.00000 0.00224 0.00224 -2.15581 D13 -2.10075 0.00000 0.00000 0.00224 0.00224 -2.09850 D14 -0.00209 0.00001 0.00000 0.00248 0.00248 0.00040 D15 2.02605 0.00001 0.00000 0.00242 0.00242 2.02848 D16 2.15442 0.00000 0.00000 0.00215 0.00215 2.15657 D17 -2.03011 0.00000 0.00000 0.00238 0.00238 -2.02772 D18 -0.00197 0.00000 0.00000 0.00233 0.00233 0.00036 D19 -2.69957 0.00000 0.00000 0.00069 0.00069 -2.69888 D20 0.61536 0.00000 0.00000 0.00083 0.00083 0.61619 D21 0.01440 0.00000 0.00000 -0.00070 -0.00070 0.01370 D22 -2.95386 0.00000 0.00000 -0.00056 -0.00056 -2.95442 D23 1.80861 0.00000 0.00000 -0.00066 -0.00066 1.80795 D24 -1.15965 0.00000 0.00000 -0.00052 -0.00052 -1.16017 D25 -1.10311 0.00000 0.00000 0.00002 0.00002 -1.10309 D26 2.84934 0.00000 0.00000 -0.00003 -0.00003 2.84931 D27 0.90761 0.00000 0.00000 -0.00004 -0.00004 0.90757 D28 1.01677 -0.00001 0.00000 -0.00008 -0.00008 1.01669 D29 -1.31396 -0.00001 0.00000 -0.00013 -0.00013 -1.31409 D30 3.02750 -0.00002 0.00000 -0.00014 -0.00014 3.02736 D31 -3.13497 0.00000 0.00000 -0.00005 -0.00005 -3.13503 D32 0.81748 0.00000 0.00000 -0.00011 -0.00011 0.81737 D33 -1.12425 -0.00001 0.00000 -0.00012 -0.00012 -1.12436 D34 0.58819 0.00000 0.00000 -0.00166 -0.00166 0.58653 D35 -1.52685 0.00000 0.00000 -0.00182 -0.00182 -1.52867 D36 2.75111 0.00000 0.00000 -0.00177 -0.00177 2.74933 D37 -2.95915 0.00000 0.00000 -0.00035 -0.00035 -2.95950 D38 1.20900 0.00000 0.00000 -0.00050 -0.00050 1.20849 D39 -0.79623 0.00000 0.00000 -0.00046 -0.00046 -0.79669 D40 -1.17269 -0.00001 0.00000 -0.00057 -0.00057 -1.17326 D41 2.99546 -0.00001 0.00000 -0.00073 -0.00073 2.99473 D42 0.99023 -0.00001 0.00000 -0.00069 -0.00069 0.98955 D43 -0.61665 0.00000 0.00000 0.00074 0.00074 -0.61591 D44 2.69873 -0.00001 0.00000 0.00045 0.00045 2.69918 D45 2.95468 0.00001 0.00000 -0.00065 -0.00065 2.95403 D46 -0.01313 0.00000 0.00000 -0.00094 -0.00094 -0.01407 D47 1.16036 0.00000 0.00000 -0.00054 -0.00054 1.15982 D48 -1.80745 0.00000 0.00000 -0.00083 -0.00083 -1.80828 D49 -2.84976 0.00000 0.00000 0.00000 0.00000 -2.84976 D50 1.10259 0.00000 0.00000 0.00006 0.00006 1.10265 D51 -0.90808 0.00001 0.00000 0.00012 0.00012 -0.90796 D52 1.31377 0.00000 0.00000 -0.00010 -0.00010 1.31367 D53 -1.01706 0.00000 0.00000 -0.00005 -0.00005 -1.01711 D54 -3.02774 0.00000 0.00000 0.00002 0.00002 -3.02772 D55 -0.81770 0.00000 0.00000 -0.00011 -0.00011 -0.81781 D56 3.13465 0.00000 0.00000 -0.00005 -0.00005 3.13459 D57 1.12397 0.00001 0.00000 0.00001 0.00001 1.12398 D58 0.00034 0.00000 0.00000 -0.00039 -0.00039 -0.00006 D59 2.96996 0.00000 0.00000 -0.00010 -0.00010 2.96985 D60 -2.96974 0.00000 0.00000 -0.00025 -0.00025 -2.96999 D61 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D62 0.00015 -0.00001 0.00000 0.00012 0.00012 0.00027 D63 1.80509 0.00000 0.00000 0.00233 0.00233 1.80742 D64 -1.93334 0.00000 0.00000 0.00002 0.00002 -1.93332 D65 -1.80777 0.00000 0.00000 0.00214 0.00214 -1.80563 D66 -0.00283 0.00001 0.00000 0.00435 0.00435 0.00152 D67 2.54192 0.00000 0.00000 0.00204 0.00204 2.54396 D68 1.93377 -0.00001 0.00000 -0.00021 -0.00021 1.93355 D69 -2.54448 0.00001 0.00000 0.00200 0.00200 -2.54248 D70 0.00027 0.00000 0.00000 -0.00031 -0.00031 -0.00003 D71 1.95631 0.00000 0.00000 -0.00032 -0.00032 1.95599 D72 -2.70985 0.00000 0.00000 -0.00166 -0.00166 -2.71151 D73 -0.03641 0.00000 0.00000 0.00024 0.00025 -0.03617 D74 -1.95621 0.00001 0.00000 -0.00017 -0.00017 -1.95638 D75 0.03597 0.00000 0.00000 0.00025 0.00025 0.03622 D76 2.71197 -0.00001 0.00000 -0.00167 -0.00167 2.71030 D77 0.05734 0.00000 0.00000 -0.00009 -0.00009 0.05725 D78 2.08576 0.00000 0.00000 -0.00006 -0.00006 2.08570 D79 -1.98665 0.00000 0.00000 -0.00012 -0.00012 -1.98678 D80 -0.05718 0.00000 0.00000 -0.00010 -0.00010 -0.05727 D81 -2.08563 0.00000 0.00000 -0.00005 -0.00005 -2.08569 D82 1.98686 0.00000 0.00000 -0.00011 -0.00011 1.98675 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-8.780124D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132918 -0.049814 -0.010421 2 6 0 -0.766810 0.524991 -1.355029 3 6 0 -0.775606 -2.184572 -1.338164 4 6 0 -1.138216 -1.590740 -0.000947 5 1 0 -0.397800 0.324003 0.732709 6 1 0 -2.116580 0.345443 0.313856 7 1 0 -0.405941 -1.960426 0.747051 8 1 0 -2.124678 -1.975208 0.327771 9 6 0 0.144205 -0.134719 -2.172833 10 1 0 0.726055 0.403912 -2.913981 11 6 0 0.139614 -1.541002 -2.164105 12 1 0 0.717857 -2.092568 -2.898540 13 1 0 -0.940504 -3.258371 -1.421298 14 1 0 -0.924388 1.598818 -1.451305 15 6 0 -2.517493 -1.530385 -2.405378 16 1 0 -2.274325 -2.251922 -3.161987 17 6 0 -2.512519 -0.129586 -2.413508 18 1 0 -2.265332 0.581111 -3.179077 19 8 0 -3.572084 -1.986577 -1.584159 20 8 0 -3.563970 0.343425 -1.597616 21 6 0 -4.220789 -0.815985 -1.019949 22 1 0 -5.269432 -0.814244 -1.346086 23 1 0 -4.056201 -0.810295 0.065192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507450 0.000000 3 C 2.539245 2.709630 0.000000 4 C 1.540964 2.539251 1.507406 0.000000 5 H 1.110127 2.129604 3.274783 2.180070 0.000000 6 H 1.108591 2.153901 3.305807 2.192054 1.769209 7 H 2.180068 3.275097 2.129558 1.110133 2.284488 8 H 2.192054 3.305543 2.153873 1.108593 2.903869 9 C 2.512822 1.390672 2.396794 2.912334 2.991048 10 H 3.477400 2.161860 3.382075 3.992481 3.816776 11 C 2.912272 2.396776 1.390679 2.512881 3.486916 12 H 3.992423 3.382053 2.161868 3.477483 4.502274 13 H 3.510332 3.787927 1.089562 2.199427 4.215172 14 H 2.199459 1.089589 3.788005 3.510348 2.583093 15 C 3.137667 2.897015 2.145012 2.772604 4.216568 16 H 4.010543 3.639910 2.361572 3.423460 5.032434 17 C 2.772091 2.143910 2.897620 3.137535 3.817913 18 H 3.423566 2.361328 3.641050 4.010964 4.342332 19 O 3.489589 3.772272 2.814251 2.930352 4.558809 20 O 2.929818 2.813524 3.772672 3.489216 3.931339 21 C 3.337830 3.720278 3.720696 3.337794 4.357365 22 H 4.413513 4.697578 4.698121 4.413535 5.417545 23 H 3.021528 3.823625 3.823656 3.021275 3.887944 6 7 8 9 10 6 H 0.000000 7 H 2.903614 0.000000 8 H 2.320707 1.769200 0.000000 9 C 3.394896 3.487347 3.845549 0.000000 10 H 4.301502 4.502739 4.929081 1.085345 0.000000 11 C 3.845695 2.991383 3.394848 1.406318 2.165391 12 H 4.929241 3.817161 4.301496 2.165387 2.496541 13 H 4.169099 2.583051 2.471440 3.390959 4.291601 14 H 2.471450 4.215421 4.168870 2.160473 2.508223 15 C 3.327717 3.818559 2.796833 3.014398 3.810615 16 H 4.341966 4.342396 3.503908 3.363073 4.014628 17 C 2.796593 4.216488 3.327364 2.667608 3.320159 18 H 3.504033 5.033013 4.341950 2.707546 3.008333 19 O 3.340549 3.931881 2.398039 4.193652 5.094788 20 O 2.397638 4.558326 3.339870 3.782863 4.487849 21 C 2.748754 4.357189 2.748423 4.565790 5.435694 22 H 3.747100 5.417426 3.746881 5.518399 6.315700 23 H 2.271496 3.887432 2.270848 4.807137 5.763657 11 12 13 14 15 11 C 0.000000 12 H 1.085351 0.000000 13 H 2.160503 2.508288 0.000000 14 H 3.390966 4.291595 4.857309 0.000000 15 C 2.668060 3.320655 2.537960 3.638702 0.000000 16 H 2.707079 3.007982 2.412886 4.424586 1.073407 17 C 3.014649 3.811022 3.639369 2.536804 1.400832 18 H 3.364119 4.015803 4.425673 2.412271 2.262877 19 O 3.783065 4.488032 2.927320 4.459036 1.412330 20 O 4.193865 5.095146 4.459439 2.926570 2.293199 21 C 4.565946 5.435899 4.109331 4.108966 2.308896 22 H 5.518615 6.316001 4.971824 4.971253 3.034490 23 H 4.807136 5.763642 4.232055 4.232239 2.998311 16 17 18 19 20 16 H 0.000000 17 C 2.263022 0.000000 18 H 2.833098 1.073447 0.000000 19 O 2.060128 2.293232 3.293081 0.000000 20 O 3.293367 1.412433 2.060091 2.330055 0.000000 21 C 3.230939 2.308969 3.230716 1.452390 1.452357 22 H 3.786170 3.034587 3.785696 2.076544 2.076552 23 H 3.958289 2.998378 3.958346 2.082874 2.082857 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097566 1.861089 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 -0.703133 -0.770452 1.434455 2 6 0 -1.093778 -1.354783 0.100904 3 6 0 -1.094454 1.354847 0.101137 4 6 0 -0.703224 0.770512 1.434465 5 1 0 -1.421998 -1.142265 2.194303 6 1 0 0.288195 -1.160267 1.741515 7 1 0 -1.421840 1.142223 2.194609 8 1 0 0.288171 1.160440 1.741175 9 6 0 -2.023228 -0.703299 -0.702626 10 1 0 -2.617723 -1.248504 -1.428781 11 6 0 -2.023554 0.703019 -0.702530 12 1 0 -2.618254 1.248037 -1.428665 13 1 0 -0.935125 2.428685 0.008225 14 1 0 -0.934258 -2.428623 0.008037 15 6 0 0.628261 0.700213 -0.996489 16 1 0 0.367513 1.416233 -1.752483 17 6 0 0.628196 -0.700619 -0.996012 18 1 0 0.368434 -1.416865 -1.752188 19 8 0 1.697289 1.165126 -0.199174 20 8 0 1.697340 -1.164929 -0.198319 21 6 0 2.361297 0.000297 0.359131 22 1 0 3.403259 0.000220 0.012236 23 1 0 2.218303 0.000698 1.447343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000047 1.0978266 1.0232154 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 383.3660885416 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000522 -0.000010 -0.000182 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299271186E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.000000432 0.000001100 0.000000025 2 6 -0.000019389 0.000009820 0.000009660 3 6 0.000024601 0.000019350 -0.000027240 4 6 0.000000621 -0.000001678 0.000003078 5 1 0.000000298 0.000000587 -0.000000286 6 1 -0.000000747 -0.000000579 0.000000163 7 1 -0.000000636 0.000000452 0.000001542 8 1 -0.000000841 0.000000114 -0.000001819 9 6 0.000021963 -0.000006813 -0.000013361 10 1 0.000001885 -0.000000323 0.000000199 11 6 -0.000027437 -0.000020817 0.000018641 12 1 0.000001376 -0.000000383 0.000002207 13 1 0.000000451 -0.000000733 -0.000002113 14 1 0.000003004 0.000002230 0.000004467 15 6 0.000014763 -0.000032848 0.000012742 16 1 -0.000008949 -0.000000582 -0.000002852 17 6 -0.000006635 0.000028980 -0.000005183 18 1 0.000002049 0.000001820 0.000000134 19 8 -0.000000425 0.000000155 0.000002779 20 8 -0.000005112 -0.000001305 -0.000001140 21 6 -0.000000496 0.000001564 -0.000001491 22 1 -0.000000135 0.000000431 0.000000037 23 1 0.000000220 -0.000000541 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032848 RMS 0.000010151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029213 RMS 0.000004271 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06754 0.00107 0.00183 0.00359 0.00636 Eigenvalues --- 0.01108 0.01319 0.01535 0.01718 0.02092 Eigenvalues --- 0.02344 0.02369 0.02550 0.02991 0.03120 Eigenvalues --- 0.03282 0.03512 0.03669 0.04203 0.04295 Eigenvalues --- 0.04346 0.05333 0.05681 0.06010 0.06438 Eigenvalues --- 0.06657 0.06723 0.07022 0.07062 0.07569 Eigenvalues --- 0.08066 0.08588 0.08988 0.09110 0.10119 Eigenvalues --- 0.10182 0.10420 0.12130 0.14652 0.19618 Eigenvalues --- 0.23617 0.24129 0.24378 0.25120 0.25220 Eigenvalues --- 0.25237 0.25994 0.26240 0.26391 0.26753 Eigenvalues --- 0.26891 0.27511 0.28780 0.31546 0.32079 Eigenvalues --- 0.32341 0.33561 0.33898 0.35176 0.39091 Eigenvalues --- 0.43425 0.46853 0.61091 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D63 1 -0.59502 -0.51973 0.17790 -0.15001 0.14908 D76 R18 R9 D72 D43 1 -0.14111 0.13252 0.12440 0.12155 -0.11466 RFO step: Lambda0=1.174217945D-10 Lambda=-5.73690766D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038769 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84867 0.00000 0.00000 -0.00004 -0.00004 2.84862 R2 2.91200 0.00000 0.00000 0.00001 0.00001 2.91201 R3 2.09784 0.00000 0.00000 0.00001 0.00001 2.09785 R4 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 R5 2.62799 0.00002 0.00000 0.00002 0.00002 2.62801 R6 2.05902 0.00000 0.00000 -0.00004 -0.00004 2.05899 R7 4.05140 0.00000 0.00000 0.00156 0.00156 4.05296 R8 2.84858 0.00000 0.00000 0.00009 0.00009 2.84868 R9 2.62800 -0.00003 0.00000 -0.00010 -0.00010 2.62790 R10 2.05897 0.00000 0.00000 0.00006 0.00006 2.05903 R11 4.05348 0.00000 0.00000 -0.00163 -0.00163 4.05186 R12 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09783 R13 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 R14 2.05100 0.00000 0.00000 0.00000 0.00000 2.05101 R15 2.65756 0.00001 0.00000 0.00001 0.00001 2.65757 R16 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 R17 2.02844 0.00000 0.00000 0.00006 0.00006 2.02850 R18 2.64719 0.00002 0.00000 0.00012 0.00012 2.64731 R19 2.66892 0.00000 0.00000 0.00017 0.00017 2.66909 R20 2.02852 0.00000 0.00000 -0.00006 -0.00006 2.02846 R21 2.66911 0.00000 0.00000 -0.00016 -0.00016 2.66895 R22 2.74462 0.00000 0.00000 -0.00006 -0.00006 2.74456 R23 2.74456 0.00000 0.00000 0.00003 0.00003 2.74459 R24 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96884 0.00000 0.00000 0.00003 0.00003 1.96888 A2 1.88375 0.00000 0.00000 -0.00003 -0.00003 1.88372 A3 1.91820 0.00000 0.00000 0.00002 0.00002 1.91822 A4 1.91228 0.00000 0.00000 -0.00002 -0.00002 1.91226 A5 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A6 1.84595 0.00000 0.00000 0.00000 0.00000 1.84596 A7 2.09757 0.00000 0.00000 0.00006 0.00006 2.09763 A8 2.00368 0.00000 0.00000 0.00002 0.00002 2.00370 A9 1.69734 0.00000 0.00000 -0.00023 -0.00023 1.69710 A10 2.10633 0.00000 0.00000 0.00009 0.00009 2.10642 A11 1.66920 0.00000 0.00000 -0.00031 -0.00031 1.66889 A12 1.71077 0.00000 0.00000 0.00014 0.00014 1.71091 A13 2.09770 0.00000 0.00000 -0.00005 -0.00005 2.09765 A14 2.00372 0.00000 0.00000 -0.00009 -0.00009 2.00362 A15 1.69700 0.00000 0.00000 0.00005 0.00005 1.69705 A16 2.10640 0.00000 0.00000 -0.00007 -0.00007 2.10633 A17 1.66875 0.00001 0.00000 0.00050 0.00050 1.66925 A18 1.71096 0.00000 0.00000 -0.00002 -0.00002 1.71094 A19 1.96888 0.00000 0.00000 -0.00004 -0.00004 1.96884 A20 1.91227 0.00000 0.00000 0.00002 0.00002 1.91229 A21 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A22 1.88374 0.00000 0.00000 0.00006 0.00006 1.88380 A23 1.91821 0.00000 0.00000 -0.00005 -0.00005 1.91816 A24 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A25 2.11453 0.00000 0.00000 0.00002 0.00002 2.11455 A26 2.05848 -0.00001 0.00000 -0.00001 -0.00001 2.05847 A27 2.09700 0.00000 0.00000 0.00000 0.00000 2.09700 A28 2.05850 0.00001 0.00000 0.00002 0.00002 2.05852 A29 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A30 2.09698 0.00000 0.00000 -0.00001 -0.00001 2.09697 A31 1.53251 0.00000 0.00000 0.00058 0.00058 1.53309 A32 1.88071 0.00000 0.00000 0.00025 0.00025 1.88097 A33 1.79114 0.00000 0.00000 0.00020 0.00020 1.79133 A34 2.30135 0.00000 0.00000 -0.00025 -0.00025 2.30110 A35 1.94109 0.00000 0.00000 -0.00020 -0.00020 1.94089 A36 1.90607 0.00000 0.00000 -0.00014 -0.00014 1.90593 A37 1.88109 0.00000 0.00000 -0.00028 -0.00028 1.88081 A38 1.53325 0.00000 0.00000 -0.00046 -0.00046 1.53279 A39 1.79129 0.00000 0.00000 -0.00011 -0.00011 1.79119 A40 2.30099 0.00000 0.00000 0.00023 0.00023 2.30122 A41 1.90592 0.00000 0.00000 0.00010 0.00010 1.90602 A42 1.94086 0.00000 0.00000 0.00016 0.00016 1.94102 A43 1.87450 0.00000 0.00000 0.00003 0.00003 1.87453 A44 1.87452 0.00000 0.00000 0.00000 0.00000 1.87453 A45 1.86179 0.00000 0.00000 0.00002 0.00002 1.86181 A46 1.88852 0.00000 0.00000 0.00005 0.00005 1.88857 A47 1.89787 0.00000 0.00000 -0.00001 -0.00001 1.89786 A48 1.88857 0.00000 0.00000 -0.00004 -0.00004 1.88853 A49 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A50 2.02283 0.00000 0.00000 -0.00001 -0.00001 2.02283 D1 -0.58719 0.00000 0.00000 0.00031 0.00031 -0.58688 D2 2.95948 0.00000 0.00000 -0.00014 -0.00014 2.95934 D3 1.17330 0.00000 0.00000 -0.00019 -0.00019 1.17311 D4 1.52800 0.00000 0.00000 0.00028 0.00028 1.52829 D5 -1.20851 0.00000 0.00000 -0.00017 -0.00017 -1.20868 D6 -2.99469 0.00000 0.00000 -0.00022 -0.00022 -2.99491 D7 -2.74997 0.00000 0.00000 0.00028 0.00028 -2.74969 D8 0.79670 0.00000 0.00000 -0.00017 -0.00017 0.79653 D9 -0.98948 0.00000 0.00000 -0.00022 -0.00022 -0.98970 D10 0.00040 0.00000 0.00000 -0.00034 -0.00034 0.00006 D11 2.09930 0.00000 0.00000 -0.00027 -0.00027 2.09903 D12 -2.15581 0.00000 0.00000 -0.00024 -0.00024 -2.15604 D13 -2.09850 0.00000 0.00000 -0.00031 -0.00031 -2.09881 D14 0.00040 0.00000 0.00000 -0.00024 -0.00024 0.00016 D15 2.02848 0.00000 0.00000 -0.00021 -0.00021 2.02827 D16 2.15657 0.00000 0.00000 -0.00030 -0.00030 2.15627 D17 -2.02772 0.00000 0.00000 -0.00023 -0.00023 -2.02795 D18 0.00036 0.00000 0.00000 -0.00020 -0.00020 0.00016 D19 -2.69888 0.00000 0.00000 -0.00010 -0.00010 -2.69898 D20 0.61619 0.00000 0.00000 -0.00017 -0.00017 0.61602 D21 0.01370 0.00000 0.00000 0.00036 0.00036 0.01406 D22 -2.95442 0.00000 0.00000 0.00029 0.00029 -2.95413 D23 1.80795 0.00000 0.00000 0.00035 0.00035 1.80830 D24 -1.16017 0.00000 0.00000 0.00028 0.00028 -1.15989 D25 -1.10309 0.00000 0.00000 0.00055 0.00055 -1.10254 D26 2.84931 0.00000 0.00000 0.00056 0.00056 2.84986 D27 0.90757 0.00000 0.00000 0.00050 0.00050 0.90807 D28 1.01669 0.00000 0.00000 0.00050 0.00050 1.01719 D29 -1.31409 0.00000 0.00000 0.00050 0.00050 -1.31359 D30 3.02736 -0.00001 0.00000 0.00044 0.00044 3.02780 D31 -3.13503 0.00000 0.00000 0.00055 0.00055 -3.13448 D32 0.81737 0.00000 0.00000 0.00055 0.00055 0.81793 D33 -1.12436 0.00000 0.00000 0.00050 0.00050 -1.12387 D34 0.58653 0.00000 0.00000 0.00029 0.00029 0.58681 D35 -1.52867 0.00000 0.00000 0.00024 0.00024 -1.52843 D36 2.74933 0.00000 0.00000 0.00021 0.00021 2.74955 D37 -2.95950 0.00000 0.00000 -0.00029 -0.00029 -2.95979 D38 1.20849 0.00000 0.00000 -0.00034 -0.00034 1.20815 D39 -0.79669 0.00000 0.00000 -0.00037 -0.00037 -0.79706 D40 -1.17326 0.00000 0.00000 -0.00031 -0.00031 -1.17358 D41 2.99473 0.00000 0.00000 -0.00036 -0.00036 2.99437 D42 0.98955 0.00000 0.00000 -0.00039 -0.00039 0.98916 D43 -0.61591 0.00000 0.00000 -0.00016 -0.00016 -0.61606 D44 2.69918 0.00000 0.00000 -0.00027 -0.00027 2.69891 D45 2.95403 0.00000 0.00000 0.00046 0.00046 2.95449 D46 -0.01407 0.00000 0.00000 0.00035 0.00035 -0.01373 D47 1.15982 0.00000 0.00000 0.00019 0.00019 1.16001 D48 -1.80828 0.00000 0.00000 0.00008 0.00008 -1.80821 D49 -2.84976 0.00000 0.00000 0.00067 0.00067 -2.84908 D50 1.10265 0.00000 0.00000 0.00064 0.00064 1.10329 D51 -0.90796 0.00000 0.00000 0.00061 0.00061 -0.90735 D52 1.31367 0.00000 0.00000 0.00062 0.00062 1.31429 D53 -1.01711 0.00000 0.00000 0.00059 0.00059 -1.01653 D54 -3.02772 0.00000 0.00000 0.00055 0.00055 -3.02717 D55 -0.81781 0.00000 0.00000 0.00058 0.00058 -0.81723 D56 3.13459 0.00000 0.00000 0.00055 0.00055 3.13514 D57 1.12398 0.00000 0.00000 0.00052 0.00052 1.12450 D58 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00005 D59 2.96985 0.00000 0.00000 0.00022 0.00022 2.97008 D60 -2.96999 0.00000 0.00000 0.00003 0.00003 -2.96995 D61 -0.00008 0.00000 0.00000 0.00015 0.00015 0.00007 D62 0.00027 0.00000 0.00000 -0.00066 -0.00066 -0.00039 D63 1.80742 0.00000 0.00000 -0.00147 -0.00147 1.80594 D64 -1.93332 0.00000 0.00000 -0.00044 -0.00044 -1.93376 D65 -1.80563 0.00000 0.00000 -0.00162 -0.00162 -1.80725 D66 0.00152 0.00000 0.00000 -0.00243 -0.00243 -0.00092 D67 2.54396 0.00000 0.00000 -0.00140 -0.00140 2.54257 D68 1.93355 0.00000 0.00000 -0.00037 -0.00037 1.93318 D69 -2.54248 0.00000 0.00000 -0.00119 -0.00119 -2.54367 D70 -0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00019 D71 1.95599 0.00000 0.00000 0.00055 0.00055 1.95654 D72 -2.71151 0.00000 0.00000 0.00122 0.00122 -2.71030 D73 -0.03617 0.00000 0.00000 0.00022 0.00022 -0.03594 D74 -1.95638 0.00000 0.00000 0.00035 0.00035 -1.95603 D75 0.03622 0.00000 0.00000 0.00002 0.00002 0.03624 D76 2.71030 0.00000 0.00000 0.00086 0.00086 2.71116 D77 0.05725 0.00000 0.00000 -0.00020 -0.00020 0.05705 D78 2.08570 0.00000 0.00000 -0.00022 -0.00022 2.08548 D79 -1.98678 0.00000 0.00000 -0.00020 -0.00020 -1.98698 D80 -0.05727 0.00000 0.00000 0.00011 0.00011 -0.05716 D81 -2.08569 0.00000 0.00000 0.00007 0.00007 -2.08562 D82 1.98675 0.00000 0.00000 0.00011 0.00011 1.98686 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001813 0.001800 NO RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.862627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132924 -0.049868 -0.010351 2 6 0 -0.766546 0.525208 -1.354742 3 6 0 -0.775769 -2.184362 -1.338580 4 6 0 -1.138223 -1.590799 -0.001147 5 1 0 -0.397928 0.323801 0.732985 6 1 0 -2.116640 0.345325 0.313832 7 1 0 -0.405917 -1.960638 0.746729 8 1 0 -2.124683 -1.975319 0.327534 9 6 0 0.144368 -0.134463 -2.172708 10 1 0 0.726337 0.404238 -2.913716 11 6 0 0.139571 -1.540754 -2.164269 12 1 0 0.717887 -2.092240 -2.898706 13 1 0 -0.940438 -3.258225 -1.421734 14 1 0 -0.924234 1.599011 -1.450897 15 6 0 -2.517379 -1.530835 -2.404920 16 1 0 -2.275046 -2.252553 -3.161668 17 6 0 -2.512684 -0.129975 -2.413806 18 1 0 -2.264887 0.580522 -3.179319 19 8 0 -3.571896 -1.986634 -1.583234 20 8 0 -3.564156 0.343366 -1.598279 21 6 0 -4.220844 -0.815790 -1.019907 22 1 0 -5.269457 -0.814387 -1.346150 23 1 0 -4.056372 -0.809336 0.065248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507426 0.000000 3 C 2.539255 2.709634 0.000000 4 C 1.540967 2.539261 1.507454 0.000000 5 H 1.110133 2.129566 3.274909 2.180064 0.000000 6 H 1.108589 2.153892 3.305710 2.192051 1.769215 7 H 2.180080 3.275007 2.129638 1.110122 2.284495 8 H 2.192057 3.305636 2.153882 1.108599 2.903795 9 C 2.512851 1.390683 2.396771 2.912324 2.991178 10 H 3.477441 2.161882 3.382044 3.992469 3.816920 11 C 2.912276 2.396786 1.390626 2.512839 3.487055 12 H 3.992416 3.382071 2.161825 3.477418 4.502386 13 H 3.510357 3.788020 1.089593 2.199431 4.215216 14 H 2.199438 1.089570 3.787950 3.510335 2.583118 15 C 3.137506 2.897517 2.144151 2.771965 4.216420 16 H 4.010868 3.640949 2.361383 3.423328 5.032842 17 C 2.772500 2.144733 2.897152 3.137526 3.818429 18 H 3.423608 2.361602 3.640106 4.010583 4.342530 19 O 3.489071 3.772473 2.813767 2.929582 4.558186 20 O 2.930365 2.814072 3.772526 3.489552 3.931943 21 C 3.337827 3.720560 3.720630 3.337823 4.357291 22 H 4.413588 4.697956 4.697885 4.413495 5.417570 23 H 3.021433 3.823655 3.824107 3.021703 3.887684 6 7 8 9 10 6 H 0.000000 7 H 2.903694 0.000000 8 H 2.320698 1.769207 0.000000 9 C 3.394884 3.487241 3.845589 0.000000 10 H 4.301518 4.502610 4.929129 1.085347 0.000000 11 C 3.845617 2.991283 3.394816 1.406325 2.165400 12 H 4.929165 3.816996 4.301454 2.165385 2.496537 13 H 4.169078 2.582959 2.471482 3.390967 4.291595 14 H 2.471402 4.215367 4.168900 2.160522 2.508328 15 C 3.327489 3.817839 2.796083 3.014743 3.811177 16 H 4.342023 4.342168 3.503426 3.364211 4.016008 17 C 2.796922 4.216489 3.327279 2.667973 3.320625 18 H 3.504197 5.032605 4.341658 2.707208 3.008162 19 O 3.339860 3.931009 2.396996 4.193882 5.095220 20 O 2.398223 4.558724 3.340230 3.783047 4.488030 21 C 2.748585 4.357218 2.748454 4.565987 5.435953 22 H 3.747096 5.417384 3.746810 5.518605 6.316000 23 H 2.271035 3.887896 2.271505 4.807299 5.763792 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160436 2.508189 0.000000 14 H 3.390974 4.291626 4.857351 0.000000 15 C 2.667844 3.320534 2.537179 3.639259 0.000000 16 H 2.707737 3.008737 2.412452 4.425605 1.073438 17 C 3.014469 3.810801 3.638972 2.537669 1.400896 18 H 3.363265 4.014890 4.424844 2.412905 2.263023 19 O 3.783041 4.488192 2.927047 4.459202 1.412419 20 O 4.193787 5.095016 4.459431 2.927039 2.293260 21 C 4.566000 5.436017 4.109504 4.109094 2.308971 22 H 5.518560 6.315982 4.971767 4.971561 3.034506 23 H 4.807459 5.764063 4.232874 4.231917 2.998465 16 17 18 19 20 16 H 0.000000 17 C 2.262986 0.000000 18 H 2.833148 1.073415 0.000000 19 O 2.060093 2.293243 3.293334 0.000000 20 O 3.293142 1.412349 2.060105 2.330061 0.000000 21 C 3.230721 2.308919 3.230869 1.452360 1.452375 22 H 3.785620 3.034486 3.785990 2.076556 2.076538 23 H 3.958407 2.998368 3.958325 2.082845 2.082863 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097567 1.861087 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 -0.703129 -0.770027 1.434703 2 6 0 -1.094188 -1.354845 0.101514 3 6 0 -1.094122 1.354789 0.100500 4 6 0 -0.703036 0.770940 1.434138 5 1 0 -1.421867 -1.141453 2.194870 6 1 0 0.288223 -1.159839 1.741685 7 1 0 -1.421595 1.143041 2.194129 8 1 0 0.288422 1.160859 1.740674 9 6 0 -2.023510 -0.703447 -0.702253 10 1 0 -2.618230 -1.248792 -1.428122 11 6 0 -2.023463 0.702878 -0.702729 12 1 0 -2.618213 1.247745 -1.428936 13 1 0 -0.934897 2.428652 0.007349 14 1 0 -0.934692 -2.428698 0.008969 15 6 0 0.628186 0.700392 -0.996224 16 1 0 0.368312 1.416478 -1.752501 17 6 0 0.628215 -0.700504 -0.996231 18 1 0 0.367711 -1.416670 -1.752183 19 8 0 1.697255 1.164943 -0.198594 20 8 0 1.697365 -1.165118 -0.198873 21 6 0 2.361381 -0.000113 0.359016 22 1 0 3.403288 -0.000048 0.011951 23 1 0 2.218572 -0.000243 1.447253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000626 1.0978150 1.0231803 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 383.3654687497 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000020 0.000045 Ang= 0.01 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) = -0.543299144101E-02 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 0.000001650 -0.000000447 0.000000589 2 6 -0.000001672 -0.000017970 -0.000020252 3 6 -0.000052703 -0.000026047 0.000041649 4 6 0.000002693 0.000001133 0.000000247 5 1 -0.000001759 0.000000734 0.000001159 6 1 -0.000000414 -0.000000400 -0.000001747 7 1 0.000001278 0.000000018 -0.000001888 8 1 0.000001133 -0.000000210 0.000003004 9 6 -0.000017208 0.000004477 0.000012115 10 1 -0.000001198 0.000000164 0.000000231 11 6 0.000044713 0.000034710 -0.000037700 12 1 0.000000235 0.000000263 -0.000001647 13 1 -0.000001693 0.000000905 -0.000000724 14 1 0.000002917 -0.000000761 -0.000002057 15 6 0.000006257 0.000013346 0.000004485 16 1 0.000002857 0.000003553 0.000000712 17 6 0.000014175 -0.000016755 0.000009390 18 1 -0.000003938 0.000000198 -0.000001772 19 8 -0.000000143 0.000002958 -0.000011819 20 8 0.000003524 0.000000333 0.000002326 21 6 -0.000000635 -0.000000497 0.000003798 22 1 -0.000000014 -0.000000022 -0.000000025 23 1 -0.000000056 0.000000315 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052703 RMS 0.000013243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055146 RMS 0.000005691 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 --- -0.06793 0.00112 0.00267 0.00346 0.00621 Eigenvalues --- 0.01107 0.01313 0.01530 0.01713 0.02083 Eigenvalues --- 0.02341 0.02370 0.02539 0.02992 0.03120 Eigenvalues --- 0.03289 0.03514 0.03669 0.04203 0.04302 Eigenvalues --- 0.04343 0.05338 0.05681 0.06019 0.06445 Eigenvalues --- 0.06660 0.06726 0.07027 0.07066 0.07574 Eigenvalues --- 0.08075 0.08588 0.08988 0.09115 0.10122 Eigenvalues --- 0.10184 0.10421 0.12131 0.14657 0.19630 Eigenvalues --- 0.23617 0.24131 0.24382 0.25120 0.25220 Eigenvalues --- 0.25237 0.25995 0.26241 0.26392 0.26763 Eigenvalues --- 0.26892 0.27513 0.28780 0.31547 0.32081 Eigenvalues --- 0.32347 0.33586 0.33909 0.35187 0.39302 Eigenvalues --- 0.43446 0.46868 0.61112 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D63 1 -0.60189 -0.51343 0.16803 -0.16298 0.13526 D76 R18 D72 R9 D65 1 -0.13165 0.13132 0.13007 0.12538 -0.12356 RFO step: Lambda0=4.843029068D-09 Lambda=-3.75681423D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020927 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84862 0.00000 0.00000 0.00001 0.00001 2.84864 R2 2.91201 0.00000 0.00000 0.00000 0.00000 2.91200 R3 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R4 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R5 2.62801 -0.00002 0.00000 -0.00003 -0.00003 2.62798 R6 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R7 4.05296 -0.00001 0.00000 -0.00054 -0.00054 4.05242 R8 2.84868 0.00000 0.00000 -0.00005 -0.00005 2.84863 R9 2.62790 0.00006 0.00000 0.00007 0.00007 2.62797 R10 2.05903 0.00000 0.00000 -0.00003 -0.00003 2.05900 R11 4.05186 -0.00001 0.00000 0.00071 0.00071 4.05257 R12 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R13 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R14 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R15 2.65757 -0.00001 0.00000 0.00000 0.00000 2.65757 R16 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R17 2.02850 0.00000 0.00000 -0.00003 -0.00003 2.02848 R18 2.64731 -0.00002 0.00000 -0.00006 -0.00006 2.64725 R19 2.66909 0.00000 0.00000 -0.00008 -0.00008 2.66901 R20 2.02846 0.00000 0.00000 0.00002 0.00002 2.02848 R21 2.66895 0.00000 0.00000 0.00007 0.00007 2.66902 R22 2.74456 0.00000 0.00000 0.00002 0.00002 2.74459 R23 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R24 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96886 A2 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A3 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91820 A4 1.91226 0.00000 0.00000 0.00002 0.00002 1.91228 A5 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A6 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84594 A7 2.09763 0.00001 0.00000 0.00002 0.00002 2.09765 A8 2.00370 0.00000 0.00000 -0.00002 -0.00002 2.00367 A9 1.69710 0.00000 0.00000 0.00002 0.00002 1.69713 A10 2.10642 -0.00001 0.00000 -0.00006 -0.00006 2.10636 A11 1.66889 0.00000 0.00000 0.00014 0.00014 1.66902 A12 1.71091 0.00000 0.00000 0.00000 0.00000 1.71091 A13 2.09765 0.00000 0.00000 0.00001 0.00001 2.09765 A14 2.00362 0.00000 0.00000 0.00007 0.00007 2.00369 A15 1.69705 0.00000 0.00000 0.00005 0.00005 1.69710 A16 2.10633 0.00000 0.00000 0.00003 0.00003 2.10636 A17 1.66925 -0.00001 0.00000 -0.00024 -0.00024 1.66901 A18 1.71094 0.00000 0.00000 -0.00004 -0.00004 1.71090 A19 1.96884 0.00000 0.00000 0.00002 0.00002 1.96886 A20 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A21 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A22 1.88380 0.00000 0.00000 -0.00005 -0.00005 1.88375 A23 1.91816 0.00000 0.00000 0.00004 0.00004 1.91820 A24 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A25 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A26 2.05847 0.00001 0.00000 0.00002 0.00002 2.05849 A27 2.09700 0.00000 0.00000 -0.00001 -0.00001 2.09699 A28 2.05852 -0.00001 0.00000 -0.00002 -0.00002 2.05850 A29 2.11454 0.00001 0.00000 0.00000 0.00000 2.11454 A30 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A31 1.53309 0.00000 0.00000 -0.00023 -0.00023 1.53286 A32 1.88097 0.00000 0.00000 -0.00009 -0.00009 1.88088 A33 1.79133 0.00000 0.00000 -0.00008 -0.00008 1.79126 A34 2.30110 0.00000 0.00000 0.00009 0.00009 2.30120 A35 1.94089 0.00000 0.00000 0.00007 0.00007 1.94096 A36 1.90593 0.00000 0.00000 0.00006 0.00006 1.90599 A37 1.88081 0.00000 0.00000 0.00009 0.00009 1.88090 A38 1.53279 0.00000 0.00000 0.00012 0.00012 1.53292 A39 1.79119 0.00000 0.00000 0.00006 0.00006 1.79125 A40 2.30122 0.00000 0.00000 -0.00005 -0.00005 2.30117 A41 1.90602 0.00000 0.00000 -0.00004 -0.00004 1.90598 A42 1.94102 0.00000 0.00000 -0.00007 -0.00007 1.94095 A43 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A44 1.87453 0.00000 0.00000 0.00000 0.00000 1.87452 A45 1.86181 -0.00001 0.00000 -0.00002 -0.00002 1.86179 A46 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A47 1.89786 0.00000 0.00000 0.00001 0.00001 1.89787 A48 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A49 1.89787 0.00000 0.00000 0.00001 0.00001 1.89788 A50 2.02283 0.00000 0.00000 0.00001 0.00001 2.02283 D1 -0.58688 0.00000 0.00000 0.00005 0.00005 -0.58683 D2 2.95934 0.00000 0.00000 0.00024 0.00024 2.95957 D3 1.17311 0.00000 0.00000 0.00023 0.00023 1.17334 D4 1.52829 0.00000 0.00000 0.00009 0.00009 1.52838 D5 -1.20868 0.00000 0.00000 0.00028 0.00028 -1.20840 D6 -2.99491 0.00000 0.00000 0.00027 0.00027 -2.99463 D7 -2.74969 0.00000 0.00000 0.00008 0.00008 -2.74961 D8 0.79653 0.00000 0.00000 0.00026 0.00026 0.79680 D9 -0.98970 0.00000 0.00000 0.00026 0.00026 -0.98943 D10 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D11 2.09903 0.00000 0.00000 -0.00012 -0.00012 2.09891 D12 -2.15604 0.00000 0.00000 -0.00013 -0.00013 -2.15618 D13 -2.09881 0.00000 0.00000 -0.00011 -0.00011 -2.09892 D14 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D15 2.02827 0.00000 0.00000 -0.00018 -0.00018 2.02809 D16 2.15627 0.00000 0.00000 -0.00011 -0.00011 2.15617 D17 -2.02795 0.00000 0.00000 -0.00016 -0.00016 -2.02811 D18 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D19 -2.69898 0.00000 0.00000 -0.00002 -0.00002 -2.69900 D20 0.61602 0.00000 0.00000 0.00001 0.00001 0.61603 D21 0.01406 0.00000 0.00000 -0.00021 -0.00021 0.01385 D22 -2.95413 0.00000 0.00000 -0.00018 -0.00018 -2.95431 D23 1.80830 0.00000 0.00000 -0.00014 -0.00014 1.80816 D24 -1.15989 0.00000 0.00000 -0.00011 -0.00011 -1.16000 D25 -1.10254 0.00000 0.00000 -0.00033 -0.00033 -1.10287 D26 2.84986 0.00000 0.00000 -0.00035 -0.00035 2.84952 D27 0.90807 0.00000 0.00000 -0.00031 -0.00031 0.90776 D28 1.01719 0.00001 0.00000 -0.00028 -0.00028 1.01691 D29 -1.31359 0.00001 0.00000 -0.00030 -0.00030 -1.31388 D30 3.02780 0.00001 0.00000 -0.00026 -0.00026 3.02755 D31 -3.13448 0.00000 0.00000 -0.00031 -0.00031 -3.13479 D32 0.81793 0.00000 0.00000 -0.00033 -0.00033 0.81760 D33 -1.12387 0.00000 0.00000 -0.00029 -0.00029 -1.12415 D34 0.58681 0.00000 0.00000 0.00002 0.00002 0.58683 D35 -1.52843 0.00000 0.00000 0.00006 0.00006 -1.52837 D36 2.74955 0.00000 0.00000 0.00006 0.00006 2.74961 D37 -2.95979 0.00000 0.00000 0.00029 0.00029 -2.95951 D38 1.20815 0.00000 0.00000 0.00032 0.00032 1.20848 D39 -0.79706 0.00000 0.00000 0.00033 0.00033 -0.79673 D40 -1.17358 0.00001 0.00000 0.00028 0.00028 -1.17330 D41 2.99437 0.00000 0.00000 0.00031 0.00031 2.99468 D42 0.98916 0.00000 0.00000 0.00032 0.00032 0.98948 D43 -0.61606 0.00000 0.00000 0.00005 0.00005 -0.61602 D44 2.69891 0.00000 0.00000 0.00010 0.00010 2.69900 D45 2.95449 0.00000 0.00000 -0.00024 -0.00024 2.95425 D46 -0.01373 0.00000 0.00000 -0.00019 -0.00019 -0.01392 D47 1.16001 0.00000 0.00000 -0.00005 -0.00005 1.15996 D48 -1.80821 0.00000 0.00000 0.00000 0.00000 -1.80820 D49 -2.84908 0.00000 0.00000 -0.00038 -0.00038 -2.84946 D50 1.10329 0.00000 0.00000 -0.00036 -0.00036 1.10292 D51 -0.90735 0.00000 0.00000 -0.00036 -0.00036 -0.90771 D52 1.31429 0.00000 0.00000 -0.00034 -0.00034 1.31394 D53 -1.01653 0.00000 0.00000 -0.00033 -0.00033 -1.01686 D54 -3.02717 0.00000 0.00000 -0.00033 -0.00033 -3.02749 D55 -0.81723 0.00000 0.00000 -0.00031 -0.00031 -0.81754 D56 3.13514 0.00000 0.00000 -0.00029 -0.00029 3.13485 D57 1.12450 0.00000 0.00000 -0.00029 -0.00029 1.12421 D58 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D59 2.97008 0.00000 0.00000 -0.00011 -0.00011 2.96997 D60 -2.96995 0.00000 0.00000 -0.00003 -0.00003 -2.96998 D61 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00000 D62 -0.00039 0.00001 0.00000 0.00036 0.00036 -0.00003 D63 1.80594 0.00000 0.00000 0.00060 0.00060 1.80654 D64 -1.93376 0.00000 0.00000 0.00026 0.00026 -1.93350 D65 -1.80725 0.00000 0.00000 0.00073 0.00073 -1.80652 D66 -0.00092 0.00000 0.00000 0.00097 0.00097 0.00006 D67 2.54257 0.00000 0.00000 0.00063 0.00063 2.54320 D68 1.93318 0.00000 0.00000 0.00026 0.00026 1.93344 D69 -2.54367 0.00000 0.00000 0.00050 0.00050 -2.54317 D70 -0.00019 0.00000 0.00000 0.00016 0.00016 -0.00003 D71 1.95654 0.00000 0.00000 -0.00032 -0.00032 1.95622 D72 -2.71030 0.00000 0.00000 -0.00059 -0.00059 -2.71089 D73 -0.03594 0.00000 0.00000 -0.00021 -0.00021 -0.03615 D74 -1.95603 0.00000 0.00000 -0.00015 -0.00015 -1.95618 D75 0.03624 0.00000 0.00000 -0.00004 -0.00004 0.03620 D76 2.71116 0.00000 0.00000 -0.00030 -0.00030 2.71086 D77 0.05705 0.00000 0.00000 0.00018 0.00018 0.05723 D78 2.08548 0.00000 0.00000 0.00018 0.00018 2.08566 D79 -1.98698 0.00000 0.00000 0.00018 0.00018 -1.98680 D80 -0.05716 0.00000 0.00000 -0.00009 -0.00009 -0.05725 D81 -2.08562 0.00000 0.00000 -0.00006 -0.00006 -2.08568 D82 1.98686 0.00000 0.00000 -0.00009 -0.00009 1.98677 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-1.636251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,4) 1.541 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1101 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,17) 2.1447 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5075 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3906 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.0896 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1442 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1101 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4063 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4009 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4124 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4123 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8083 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9294 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.9058 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5645 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5899 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.7656 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.1854 -DE/DX = 0.0 ! ! A8 A(1,2,14) 114.8034 -DE/DX = 0.0 ! ! A9 A(1,2,17) 97.2369 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.6889 -DE/DX = 0.0 ! ! A11 A(9,2,17) 95.6201 -DE/DX = 0.0 ! ! A12 A(14,2,17) 98.0281 -DE/DX = 0.0 ! ! A13 A(4,3,11) 120.1863 -DE/DX = 0.0 ! ! A14 A(4,3,13) 114.7992 -DE/DX = 0.0 ! ! A15 A(4,3,15) 97.2338 -DE/DX = 0.0 ! ! A16 A(11,3,13) 120.6839 -DE/DX = 0.0 ! ! A17 A(11,3,15) 95.6409 -DE/DX = 0.0 ! ! A18 A(13,3,15) 98.0296 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8063 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.5664 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.5898 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.9337 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.9025 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.765 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.1548 -DE/DX = 0.0 ! ! A26 A(2,9,11) 117.9418 -DE/DX = 0.0 ! ! A27 A(10,9,11) 120.1492 -DE/DX = 0.0 ! ! A28 A(3,11,9) 117.9445 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.1541 -DE/DX = 0.0 ! ! A30 A(9,11,12) 120.1475 -DE/DX = 0.0 ! ! A31 A(3,15,16) 87.8397 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.7714 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.6359 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.8434 -DE/DX = 0.0 ! ! A35 A(16,15,19) 111.2048 -DE/DX = 0.0 ! ! A36 A(17,15,19) 109.2015 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.7626 -DE/DX = 0.0 ! ! A38 A(2,17,18) 87.8226 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.6274 -DE/DX = 0.0 ! ! A40 A(15,17,18) 131.85 -DE/DX = 0.0 ! ! A41 A(15,17,20) 109.2068 -DE/DX = 0.0 ! ! A42 A(18,17,20) 111.2124 -DE/DX = 0.0 ! ! A43 A(15,19,21) 107.4029 -DE/DX = 0.0 ! ! A44 A(17,20,21) 107.4024 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.6737 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.2072 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.7396 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.2048 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.74 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.8994 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.6259 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.5575 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.2141 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 87.5644 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -69.2522 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -171.5956 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.5455 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 45.6379 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -56.7054 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0036 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.2655 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.5323 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.2529 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0091 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2113 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.5452 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.1929 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0094 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -154.64 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 35.2954 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.8055 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -169.2591 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 103.608 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -66.4567 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -63.1711 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 163.2852 -DE/DX = 0.0 ! ! D27 D(1,2,17,20) 52.0286 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 58.2806 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -75.2631 -DE/DX = 0.0 ! ! D30 D(9,2,17,20) 173.4804 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) -179.5925 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 46.8638 -DE/DX = 0.0 ! ! D33 D(14,2,17,20) -64.3927 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 33.6219 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -87.5724 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 157.5375 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -169.5836 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 69.222 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -45.668 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -67.241 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 171.5646 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 56.6746 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -35.2979 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 154.636 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 169.2797 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.7864 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 66.4635 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -103.6026 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -163.2405 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 63.2138 -DE/DX = 0.0 ! ! D51 D(4,3,15,19) -51.9875 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 75.303 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -58.2427 -DE/DX = 0.0 ! ! D54 D(11,3,15,19) -173.444 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -46.8238 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) 179.6305 -DE/DX = 0.0 ! ! D57 D(13,3,15,19) 64.4292 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0027 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 170.1728 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -170.1657 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0043 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0225 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 103.4728 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -110.7964 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -103.5478 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0524 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 145.6783 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 110.7632 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -145.7415 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0108 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 112.1014 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -155.2885 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -2.0594 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -112.0723 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 2.0765 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 155.3379 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 3.2685 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 119.4893 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -113.8453 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -3.2748 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -119.4973 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 113.8387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132924 -0.049868 -0.010351 2 6 0 -0.766546 0.525208 -1.354742 3 6 0 -0.775769 -2.184362 -1.338580 4 6 0 -1.138223 -1.590799 -0.001147 5 1 0 -0.397928 0.323801 0.732985 6 1 0 -2.116640 0.345325 0.313832 7 1 0 -0.405917 -1.960638 0.746729 8 1 0 -2.124683 -1.975319 0.327534 9 6 0 0.144368 -0.134463 -2.172708 10 1 0 0.726337 0.404238 -2.913716 11 6 0 0.139571 -1.540754 -2.164269 12 1 0 0.717887 -2.092240 -2.898706 13 1 0 -0.940438 -3.258225 -1.421734 14 1 0 -0.924234 1.599011 -1.450897 15 6 0 -2.517379 -1.530835 -2.404920 16 1 0 -2.275046 -2.252553 -3.161668 17 6 0 -2.512684 -0.129975 -2.413806 18 1 0 -2.264887 0.580522 -3.179319 19 8 0 -3.571896 -1.986634 -1.583234 20 8 0 -3.564156 0.343366 -1.598279 21 6 0 -4.220844 -0.815790 -1.019907 22 1 0 -5.269457 -0.814387 -1.346150 23 1 0 -4.056372 -0.809336 0.065248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507426 0.000000 3 C 2.539255 2.709634 0.000000 4 C 1.540967 2.539261 1.507454 0.000000 5 H 1.110133 2.129566 3.274909 2.180064 0.000000 6 H 1.108589 2.153892 3.305710 2.192051 1.769215 7 H 2.180080 3.275007 2.129638 1.110122 2.284495 8 H 2.192057 3.305636 2.153882 1.108599 2.903795 9 C 2.512851 1.390683 2.396771 2.912324 2.991178 10 H 3.477441 2.161882 3.382044 3.992469 3.816920 11 C 2.912276 2.396786 1.390626 2.512839 3.487055 12 H 3.992416 3.382071 2.161825 3.477418 4.502386 13 H 3.510357 3.788020 1.089593 2.199431 4.215216 14 H 2.199438 1.089570 3.787950 3.510335 2.583118 15 C 3.137506 2.897517 2.144151 2.771965 4.216420 16 H 4.010868 3.640949 2.361383 3.423328 5.032842 17 C 2.772500 2.144733 2.897152 3.137526 3.818429 18 H 3.423608 2.361602 3.640106 4.010583 4.342530 19 O 3.489071 3.772473 2.813767 2.929582 4.558186 20 O 2.930365 2.814072 3.772526 3.489552 3.931943 21 C 3.337827 3.720560 3.720630 3.337823 4.357291 22 H 4.413588 4.697956 4.697885 4.413495 5.417570 23 H 3.021433 3.823655 3.824107 3.021703 3.887684 6 7 8 9 10 6 H 0.000000 7 H 2.903694 0.000000 8 H 2.320698 1.769207 0.000000 9 C 3.394884 3.487241 3.845589 0.000000 10 H 4.301518 4.502610 4.929129 1.085347 0.000000 11 C 3.845617 2.991283 3.394816 1.406325 2.165400 12 H 4.929165 3.816996 4.301454 2.165385 2.496537 13 H 4.169078 2.582959 2.471482 3.390967 4.291595 14 H 2.471402 4.215367 4.168900 2.160522 2.508328 15 C 3.327489 3.817839 2.796083 3.014743 3.811177 16 H 4.342023 4.342168 3.503426 3.364211 4.016008 17 C 2.796922 4.216489 3.327279 2.667973 3.320625 18 H 3.504197 5.032605 4.341658 2.707208 3.008162 19 O 3.339860 3.931009 2.396996 4.193882 5.095220 20 O 2.398223 4.558724 3.340230 3.783047 4.488030 21 C 2.748585 4.357218 2.748454 4.565987 5.435953 22 H 3.747096 5.417384 3.746810 5.518605 6.316000 23 H 2.271035 3.887896 2.271505 4.807299 5.763792 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160436 2.508189 0.000000 14 H 3.390974 4.291626 4.857351 0.000000 15 C 2.667844 3.320534 2.537179 3.639259 0.000000 16 H 2.707737 3.008737 2.412452 4.425605 1.073438 17 C 3.014469 3.810801 3.638972 2.537669 1.400896 18 H 3.363265 4.014890 4.424844 2.412905 2.263023 19 O 3.783041 4.488192 2.927047 4.459202 1.412419 20 O 4.193787 5.095016 4.459431 2.927039 2.293260 21 C 4.566000 5.436017 4.109504 4.109094 2.308971 22 H 5.518560 6.315982 4.971767 4.971561 3.034506 23 H 4.807459 5.764063 4.232874 4.231917 2.998465 16 17 18 19 20 16 H 0.000000 17 C 2.262986 0.000000 18 H 2.833148 1.073415 0.000000 19 O 2.060093 2.293243 3.293334 0.000000 20 O 3.293142 1.412349 2.060105 2.330061 0.000000 21 C 3.230721 2.308919 3.230869 1.452360 1.452375 22 H 3.785620 3.034486 3.785990 2.076556 2.076538 23 H 3.958407 2.998368 3.958325 2.082845 2.082863 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097567 1.861087 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 -0.703129 -0.770027 1.434703 2 6 0 -1.094188 -1.354845 0.101514 3 6 0 -1.094122 1.354789 0.100500 4 6 0 -0.703036 0.770940 1.434138 5 1 0 -1.421867 -1.141453 2.194870 6 1 0 0.288223 -1.159839 1.741685 7 1 0 -1.421595 1.143041 2.194129 8 1 0 0.288422 1.160859 1.740674 9 6 0 -2.023510 -0.703447 -0.702253 10 1 0 -2.618230 -1.248792 -1.428122 11 6 0 -2.023463 0.702878 -0.702729 12 1 0 -2.618213 1.247745 -1.428936 13 1 0 -0.934897 2.428652 0.007349 14 1 0 -0.934692 -2.428698 0.008969 15 6 0 0.628186 0.700392 -0.996224 16 1 0 0.368312 1.416478 -1.752501 17 6 0 0.628215 -0.700504 -0.996231 18 1 0 0.367711 -1.416670 -1.752183 19 8 0 1.697255 1.164943 -0.198594 20 8 0 1.697365 -1.165118 -0.198873 21 6 0 2.361381 -0.000113 0.359016 22 1 0 3.403288 -0.000048 0.011951 23 1 0 2.218572 -0.000243 1.447253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000626 1.0978150 1.0231803 ********************************************************************** 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 -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258274 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857472 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857430 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857859 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870171 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993095 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823269 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993074 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823251 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425884 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425804 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871853 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876213 Mulliken charges: 1 1 C -0.258236 2 C -0.080874 3 C -0.080720 4 C -0.258274 5 H 0.137796 6 H 0.142528 7 H 0.137790 8 H 0.142570 9 C -0.201283 10 H 0.142127 11 C -0.201453 12 H 0.142141 13 H 0.129814 14 H 0.129829 15 C 0.006905 16 H 0.176731 17 C 0.006926 18 H 0.176749 19 O -0.425884 20 O -0.425804 21 C 0.208687 22 H 0.128147 23 H 0.123787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022087 2 C 0.048955 3 C 0.049095 4 C 0.022086 9 C -0.059155 11 C -0.059312 15 C 0.183636 17 C 0.183675 19 O -0.425884 20 O -0.425804 21 C 0.460621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0680 Y= -0.0001 Z= 0.2344 Tot= 0.2441 N-N= 3.833654687497D+02 E-N=-6.904648509933D+02 KE=-3.754907290948D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C9H12O2|FP1615|21-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.132923636,-0.0498681942,-0.0 10350583|C,-0.7665461031,0.5252084703,-1.3547421672|C,-0.7757685124,-2 .1843620545,-1.3385803455|C,-1.1382227703,-1.5907985426,-0.0011473229| H,-0.3979279873,0.32380085,0.7329852951|H,-2.1166397271,0.3453248692,0 .3138321306|H,-0.4059174967,-1.9606384225,0.7467291721|H,-2.1246829121 ,-1.9753191238,0.3275339095|C,0.1443684457,-0.1344625721,-2.1727082665 |H,0.7263370009,0.4042377351,-2.9137163308|C,0.1395710774,-1.540754140 8,-2.1642692996|H,0.717887409,-2.0922402172,-2.8987064899|H,-0.9404375 007,-3.2582252036,-1.4217339232|H,-0.9242341024,1.5990109955,-1.450896 8491|C,-2.5173785353,-1.5308350319,-2.4049200564|H,-2.2750460528,-2.25 25531841,-3.1616676146|C,-2.5126843294,-0.1299752763,-2.4138059683|H,- 2.2648865433,0.580521507,-3.1793187316|O,-3.5718963718,-1.9866344308,- 1.5832343145|O,-3.5641560674,0.3433655029,-1.5982787989|C,-4.220844052 2,-0.815789506,-1.0199068186|H,-5.2694566593,-0.814387482,-1.346149828 5|H,-4.0563721834,-0.8093360375,0.065248202||Version=EM64W-G09RevD.01| State=1-A|HF=-0.005433|RMSD=7.295e-009|RMSF=1.324e-005|Dipole=-0.02490 34,0.0007136,0.0927304|PG=C01 [X(C9H12O2)]||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 11:10:29 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=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.132923636,-0.0498681942,-0.010350583 C,0,-0.7665461031,0.5252084703,-1.3547421672 C,0,-0.7757685124,-2.1843620545,-1.3385803455 C,0,-1.1382227703,-1.5907985426,-0.0011473229 H,0,-0.3979279873,0.32380085,0.7329852951 H,0,-2.1166397271,0.3453248692,0.3138321306 H,0,-0.4059174967,-1.9606384225,0.7467291721 H,0,-2.1246829121,-1.9753191238,0.3275339095 C,0,0.1443684457,-0.1344625721,-2.1727082665 H,0,0.7263370009,0.4042377351,-2.9137163308 C,0,0.1395710774,-1.5407541408,-2.1642692996 H,0,0.717887409,-2.0922402172,-2.8987064899 H,0,-0.9404375007,-3.2582252036,-1.4217339232 H,0,-0.9242341024,1.5990109955,-1.4508968491 C,0,-2.5173785353,-1.5308350319,-2.4049200564 H,0,-2.2750460528,-2.2525531841,-3.1616676146 C,0,-2.5126843294,-0.1299752763,-2.4138059683 H,0,-2.2648865433,0.580521507,-3.1793187316 O,0,-3.5718963718,-1.9866344308,-1.5832343145 O,0,-3.5641560674,0.3433655029,-1.5982787989 C,0,-4.2208440522,-0.815789506,-1.0199068186 H,0,-5.2694566593,-0.814387482,-1.3461498285 H,0,-4.0563721834,-0.8093360375,0.065248202 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1447 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5075 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3906 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1442 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4063 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4123 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8083 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9294 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.9058 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5645 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5899 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7656 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.1854 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.8034 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 97.2369 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.6889 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 95.6201 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 98.0281 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 120.1863 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 114.7992 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 97.2338 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.6839 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 95.6409 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 98.0296 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8063 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.5664 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.5898 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.9337 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.9025 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.765 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.1548 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 117.9418 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 120.1492 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 117.9445 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.1541 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 120.1475 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8397 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.7714 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 102.6359 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.8434 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.2048 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2015 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.7626 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.8226 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 102.6274 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.85 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2068 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.2124 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.4029 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.4024 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.6737 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.2072 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7396 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.2048 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.74 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.8994 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.6259 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.5575 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.2141 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 87.5644 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -69.2522 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -171.5956 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.5455 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 45.6379 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -56.7054 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0036 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.2655 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.5323 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.2529 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0091 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2113 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.5452 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.1929 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0094 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -154.64 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 35.2954 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.8055 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -169.2591 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 103.608 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -66.4567 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -63.1711 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 163.2852 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,20) 52.0286 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 58.2806 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -75.2631 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,20) 173.4804 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) -179.5925 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) 46.8638 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,20) -64.3927 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 33.6219 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -87.5724 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 157.5375 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -169.5836 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 69.222 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -45.668 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -67.241 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 171.5646 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 56.6746 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -35.2979 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 154.636 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 169.2797 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.7864 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 66.4635 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -103.6026 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -163.2405 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 63.2138 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,19) -51.9875 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 75.303 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -58.2427 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,19) -173.444 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) -46.8238 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) 179.6305 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,19) 64.4292 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0027 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 170.1728 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -170.1657 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0043 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0225 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 103.4728 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -110.7964 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -103.5478 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0524 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 145.6783 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 110.7632 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -145.7415 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0108 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 112.1014 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -155.2885 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -2.0594 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -112.0723 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 2.0765 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 155.3379 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 3.2685 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 119.4893 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -113.8453 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -3.2748 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -119.4973 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 113.8387 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 -1.132924 -0.049868 -0.010351 2 6 0 -0.766546 0.525208 -1.354742 3 6 0 -0.775769 -2.184362 -1.338580 4 6 0 -1.138223 -1.590799 -0.001147 5 1 0 -0.397928 0.323801 0.732985 6 1 0 -2.116640 0.345325 0.313832 7 1 0 -0.405917 -1.960638 0.746729 8 1 0 -2.124683 -1.975319 0.327534 9 6 0 0.144368 -0.134463 -2.172708 10 1 0 0.726337 0.404238 -2.913716 11 6 0 0.139571 -1.540754 -2.164269 12 1 0 0.717887 -2.092240 -2.898706 13 1 0 -0.940438 -3.258225 -1.421734 14 1 0 -0.924234 1.599011 -1.450897 15 6 0 -2.517379 -1.530835 -2.404920 16 1 0 -2.275046 -2.252553 -3.161668 17 6 0 -2.512684 -0.129975 -2.413806 18 1 0 -2.264887 0.580522 -3.179319 19 8 0 -3.571896 -1.986634 -1.583234 20 8 0 -3.564156 0.343366 -1.598279 21 6 0 -4.220844 -0.815790 -1.019907 22 1 0 -5.269457 -0.814387 -1.346150 23 1 0 -4.056372 -0.809336 0.065248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507426 0.000000 3 C 2.539255 2.709634 0.000000 4 C 1.540967 2.539261 1.507454 0.000000 5 H 1.110133 2.129566 3.274909 2.180064 0.000000 6 H 1.108589 2.153892 3.305710 2.192051 1.769215 7 H 2.180080 3.275007 2.129638 1.110122 2.284495 8 H 2.192057 3.305636 2.153882 1.108599 2.903795 9 C 2.512851 1.390683 2.396771 2.912324 2.991178 10 H 3.477441 2.161882 3.382044 3.992469 3.816920 11 C 2.912276 2.396786 1.390626 2.512839 3.487055 12 H 3.992416 3.382071 2.161825 3.477418 4.502386 13 H 3.510357 3.788020 1.089593 2.199431 4.215216 14 H 2.199438 1.089570 3.787950 3.510335 2.583118 15 C 3.137506 2.897517 2.144151 2.771965 4.216420 16 H 4.010868 3.640949 2.361383 3.423328 5.032842 17 C 2.772500 2.144733 2.897152 3.137526 3.818429 18 H 3.423608 2.361602 3.640106 4.010583 4.342530 19 O 3.489071 3.772473 2.813767 2.929582 4.558186 20 O 2.930365 2.814072 3.772526 3.489552 3.931943 21 C 3.337827 3.720560 3.720630 3.337823 4.357291 22 H 4.413588 4.697956 4.697885 4.413495 5.417570 23 H 3.021433 3.823655 3.824107 3.021703 3.887684 6 7 8 9 10 6 H 0.000000 7 H 2.903694 0.000000 8 H 2.320698 1.769207 0.000000 9 C 3.394884 3.487241 3.845589 0.000000 10 H 4.301518 4.502610 4.929129 1.085347 0.000000 11 C 3.845617 2.991283 3.394816 1.406325 2.165400 12 H 4.929165 3.816996 4.301454 2.165385 2.496537 13 H 4.169078 2.582959 2.471482 3.390967 4.291595 14 H 2.471402 4.215367 4.168900 2.160522 2.508328 15 C 3.327489 3.817839 2.796083 3.014743 3.811177 16 H 4.342023 4.342168 3.503426 3.364211 4.016008 17 C 2.796922 4.216489 3.327279 2.667973 3.320625 18 H 3.504197 5.032605 4.341658 2.707208 3.008162 19 O 3.339860 3.931009 2.396996 4.193882 5.095220 20 O 2.398223 4.558724 3.340230 3.783047 4.488030 21 C 2.748585 4.357218 2.748454 4.565987 5.435953 22 H 3.747096 5.417384 3.746810 5.518605 6.316000 23 H 2.271035 3.887896 2.271505 4.807299 5.763792 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160436 2.508189 0.000000 14 H 3.390974 4.291626 4.857351 0.000000 15 C 2.667844 3.320534 2.537179 3.639259 0.000000 16 H 2.707737 3.008737 2.412452 4.425605 1.073438 17 C 3.014469 3.810801 3.638972 2.537669 1.400896 18 H 3.363265 4.014890 4.424844 2.412905 2.263023 19 O 3.783041 4.488192 2.927047 4.459202 1.412419 20 O 4.193787 5.095016 4.459431 2.927039 2.293260 21 C 4.566000 5.436017 4.109504 4.109094 2.308971 22 H 5.518560 6.315982 4.971767 4.971561 3.034506 23 H 4.807459 5.764063 4.232874 4.231917 2.998465 16 17 18 19 20 16 H 0.000000 17 C 2.262986 0.000000 18 H 2.833148 1.073415 0.000000 19 O 2.060093 2.293243 3.293334 0.000000 20 O 3.293142 1.412349 2.060105 2.330061 0.000000 21 C 3.230721 2.308919 3.230869 1.452360 1.452375 22 H 3.785620 3.034486 3.785990 2.076556 2.076538 23 H 3.958407 2.998368 3.958325 2.082845 2.082863 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.097567 1.861087 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 -0.703129 -0.770027 1.434703 2 6 0 -1.094188 -1.354845 0.101514 3 6 0 -1.094122 1.354789 0.100500 4 6 0 -0.703036 0.770940 1.434138 5 1 0 -1.421867 -1.141453 2.194870 6 1 0 0.288223 -1.159839 1.741685 7 1 0 -1.421595 1.143041 2.194129 8 1 0 0.288422 1.160859 1.740674 9 6 0 -2.023510 -0.703447 -0.702253 10 1 0 -2.618230 -1.248792 -1.428122 11 6 0 -2.023463 0.702878 -0.702729 12 1 0 -2.618213 1.247745 -1.428936 13 1 0 -0.934897 2.428652 0.007349 14 1 0 -0.934692 -2.428698 0.008969 15 6 0 0.628186 0.700392 -0.996224 16 1 0 0.368312 1.416478 -1.752501 17 6 0 0.628215 -0.700504 -0.996231 18 1 0 0.367711 -1.416670 -1.752183 19 8 0 1.697255 1.164943 -0.198594 20 8 0 1.697365 -1.165118 -0.198873 21 6 0 2.361381 -0.000113 0.359016 22 1 0 3.403288 -0.000048 0.011951 23 1 0 2.218572 -0.000243 1.447253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000626 1.0978150 1.0231803 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 383.3654687497 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp1615_ex2_exo_transitionstatePM6.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) = -0.543299143732E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 0.9999 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=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.18D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.28D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.48D-08 Max=3.71D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.88D-09 Max=1.21D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.72D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258274 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857472 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857430 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857859 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870171 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993095 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823269 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993074 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823251 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425884 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425804 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871853 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876213 Mulliken charges: 1 1 C -0.258236 2 C -0.080874 3 C -0.080720 4 C -0.258274 5 H 0.137796 6 H 0.142528 7 H 0.137790 8 H 0.142570 9 C -0.201283 10 H 0.142127 11 C -0.201453 12 H 0.142141 13 H 0.129814 14 H 0.129829 15 C 0.006905 16 H 0.176731 17 C 0.006926 18 H 0.176749 19 O -0.425884 20 O -0.425804 21 C 0.208687 22 H 0.128147 23 H 0.123787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022087 2 C 0.048955 3 C 0.049095 4 C 0.022086 9 C -0.059155 11 C -0.059312 15 C 0.183636 17 C 0.183675 19 O -0.425884 20 O -0.425804 21 C 0.460621 APT charges: 1 1 C -0.258893 2 C -0.040676 3 C -0.040413 4 C -0.258920 5 H 0.131499 6 H 0.127581 7 H 0.131497 8 H 0.127643 9 C -0.239571 10 H 0.168957 11 C -0.239961 12 H 0.168982 13 H 0.120364 14 H 0.120337 15 C 0.173599 16 H 0.142965 17 C 0.174116 18 H 0.142912 19 O -0.611811 20 O -0.612054 21 C 0.403184 22 H 0.102907 23 H 0.065661 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000186 2 C 0.079661 3 C 0.079951 4 C 0.000220 9 C -0.070614 11 C -0.070979 15 C 0.316564 17 C 0.317028 19 O -0.611811 20 O -0.612054 21 C 0.571751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0680 Y= -0.0001 Z= 0.2344 Tot= 0.2441 N-N= 3.833654687497D+02 E-N=-6.904648509904D+02 KE=-3.754907290823D+01 Exact polarizability: 101.010 -0.003 86.915 7.298 -0.008 62.028 Approx polarizability: 81.523 -0.004 83.840 10.161 -0.010 46.266 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 --- -959.5729 -2.3756 -1.7240 -0.6006 -0.0080 1.1150 Low frequencies --- 3.3268 90.7378 111.7343 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9803161 7.8809922 13.0181812 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 -- -959.5729 90.7377 111.7343 Red. masses -- 6.6446 4.4323 5.2243 Frc consts -- 3.6047 0.0215 0.0384 IR Inten -- 15.8225 0.2266 0.7008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 2 6 0.31 0.07 -0.12 0.20 0.07 0.01 0.23 0.09 -0.19 3 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 -0.23 0.09 0.19 4 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 5 1 -0.04 -0.02 -0.04 0.07 0.10 -0.02 -0.15 -0.07 -0.23 6 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 7 1 -0.04 0.02 -0.04 -0.07 0.10 0.02 0.15 -0.07 0.23 8 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 9 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 0.09 0.06 -0.09 10 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 11 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 -0.09 0.06 0.09 12 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 13 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 14 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 15 6 -0.26 0.14 0.19 0.05 0.04 0.05 0.05 -0.11 -0.10 16 1 0.30 -0.13 -0.28 0.03 0.16 0.18 -0.21 -0.12 0.01 17 6 -0.26 -0.14 0.19 -0.05 0.04 -0.05 -0.05 -0.11 0.10 18 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 19 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 0.03 -0.03 -0.18 20 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 21 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.21 0.00 4 5 6 A A A Frequencies -- 166.4753 207.8608 214.5449 Red. masses -- 2.4612 4.3834 1.9835 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9433 9.8761 0.0557 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.21 0.00 -0.13 0.15 0.01 -0.05 2 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 4 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 5 1 0.08 0.01 0.00 0.33 0.00 -0.02 0.41 -0.19 0.09 6 1 0.07 -0.02 -0.02 0.25 -0.01 -0.28 0.29 0.17 -0.29 7 1 0.08 -0.01 0.00 0.31 -0.01 -0.03 -0.41 -0.19 -0.09 8 1 0.07 0.02 -0.01 0.24 0.01 -0.26 -0.30 0.17 0.30 9 6 0.01 0.00 0.04 -0.08 0.00 0.03 -0.03 0.06 0.02 10 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 11 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 12 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 13 1 0.05 0.00 -0.01 -0.01 0.01 -0.10 0.10 0.02 0.01 14 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 15 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 16 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 17 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 18 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 19 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 20 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 21 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 22 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 23 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 226.8373 258.4546 357.8229 Red. masses -- 4.7490 4.7869 2.7923 Frc consts -- 0.1440 0.1884 0.2106 IR Inten -- 0.4110 0.8410 1.8009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 2 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 5 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 6 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 7 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 8 1 0.22 -0.09 -0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 9 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 10 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 11 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 12 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 13 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 14 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 15 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 16 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 17 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 18 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 19 8 -0.26 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 20 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 22 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5176 517.8671 558.2002 Red. masses -- 2.6287 4.4170 4.9167 Frc consts -- 0.3171 0.6979 0.9026 IR Inten -- 1.7755 0.6702 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 0.02 -0.09 0.09 2 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 0.08 0.05 0.05 3 6 -0.08 0.02 0.04 0.04 -0.03 0.13 -0.08 0.04 -0.05 4 6 0.00 -0.05 -0.01 0.04 0.17 0.17 -0.02 -0.09 -0.09 5 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 -0.10 -0.05 0.01 6 1 -0.06 -0.08 0.13 -0.06 0.12 -0.17 -0.04 -0.10 0.24 7 1 0.12 -0.05 0.10 0.10 0.14 0.23 0.10 -0.05 -0.01 8 1 0.06 -0.08 -0.12 0.06 0.12 0.17 0.04 -0.10 -0.24 9 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 0.03 0.11 0.15 10 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 11 6 0.14 0.00 -0.15 0.16 -0.13 0.04 -0.03 0.11 -0.16 12 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 13 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 -0.11 0.07 0.11 14 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 15 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 -0.23 0.00 0.22 16 1 0.04 0.03 -0.03 -0.16 0.03 0.16 -0.25 0.05 0.24 17 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 0.23 0.00 -0.22 18 1 -0.04 0.03 0.03 0.16 0.03 -0.16 0.25 0.05 -0.24 19 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 20 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8379 696.3198 770.5177 Red. masses -- 5.9362 6.8908 5.6640 Frc consts -- 1.1437 1.9685 1.9812 IR Inten -- 1.9402 0.6820 4.7909 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.19 0.02 0.00 -0.01 -0.02 -0.02 0.03 2 6 -0.03 0.35 0.03 0.00 0.02 -0.01 -0.04 0.06 0.02 3 6 -0.03 -0.35 0.03 0.00 -0.02 -0.01 0.04 0.07 -0.02 4 6 0.05 -0.03 0.19 0.02 0.00 -0.01 0.01 -0.02 -0.03 5 1 0.16 -0.12 0.20 -0.03 0.03 -0.03 0.10 -0.05 0.12 6 1 0.09 -0.05 -0.02 -0.02 -0.05 0.04 0.03 -0.03 -0.09 7 1 0.16 0.12 0.20 -0.03 -0.03 -0.03 -0.08 -0.04 -0.10 8 1 0.09 0.05 -0.02 -0.02 0.05 0.04 -0.02 -0.04 0.07 9 6 -0.15 0.02 -0.16 -0.01 0.00 -0.01 -0.06 -0.04 -0.03 10 1 0.00 -0.19 -0.11 -0.01 -0.01 0.00 -0.01 -0.03 -0.08 11 6 -0.15 -0.03 -0.16 -0.01 0.00 -0.01 0.06 -0.04 0.03 12 1 0.00 0.19 -0.10 -0.01 0.01 0.00 0.00 -0.03 0.08 13 1 0.02 -0.33 0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 14 1 0.02 0.33 0.04 0.05 0.03 -0.04 0.30 0.13 -0.18 15 6 0.07 0.00 -0.09 0.14 0.02 0.14 -0.12 0.25 -0.17 16 1 0.11 0.03 -0.08 -0.17 -0.31 -0.08 -0.14 0.26 -0.16 17 6 0.07 0.00 -0.09 0.14 -0.02 0.14 0.12 0.25 0.17 18 1 0.11 -0.03 -0.08 -0.17 0.31 -0.08 0.15 0.27 0.14 19 8 0.01 0.00 0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 20 8 0.01 0.01 0.01 0.01 -0.37 0.00 0.16 -0.15 0.10 21 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 22 1 0.02 0.00 0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 23 1 0.02 0.00 0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0529 792.4628 829.4584 Red. masses -- 1.2640 1.1543 2.3442 Frc consts -- 0.4439 0.4271 0.9502 IR Inten -- 8.7266 63.8960 11.0695 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 2 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 5 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 6 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 7 1 -0.30 -0.25 -0.23 0.11 0.09 0.06 -0.16 -0.05 -0.24 8 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 9 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 10 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 11 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 12 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 13 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 14 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 15 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 16 1 -0.22 0.09 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 17 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 18 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 19 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.9062 860.6390 933.3168 Red. masses -- 1.3225 1.1746 1.7241 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4824 19.4757 3.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 -0.02 0.00 -0.06 0.03 -0.04 2 6 0.01 0.07 -0.01 -0.03 -0.02 0.01 -0.01 -0.08 0.01 3 6 -0.01 0.07 0.01 -0.03 0.03 0.02 0.01 -0.08 0.00 4 6 0.00 -0.02 -0.01 0.03 0.01 0.00 0.06 0.03 0.05 5 1 0.01 -0.06 -0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 6 1 0.00 -0.03 0.00 -0.05 -0.12 0.09 0.01 0.06 -0.20 7 1 0.00 -0.06 0.01 -0.08 -0.13 -0.02 -0.07 0.04 -0.07 8 1 0.00 -0.04 -0.01 -0.05 0.12 0.09 -0.01 0.06 0.20 9 6 -0.03 -0.03 -0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 10 1 0.01 -0.04 -0.04 0.28 0.06 -0.28 0.31 0.08 -0.18 11 6 0.04 -0.03 0.02 -0.05 -0.01 0.03 0.01 0.04 -0.12 12 1 -0.02 -0.04 0.05 0.28 -0.06 -0.28 -0.31 0.08 0.18 13 1 -0.19 0.10 0.09 -0.16 0.05 0.03 -0.43 0.02 0.30 14 1 0.20 0.10 -0.09 -0.16 -0.04 0.03 0.43 0.02 -0.30 15 6 -0.06 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.02 -0.01 16 1 0.41 -0.27 -0.40 0.37 -0.17 -0.33 0.05 0.01 0.01 17 6 0.06 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.01 18 1 -0.43 -0.28 0.41 0.35 0.16 -0.31 -0.05 0.01 -0.01 19 8 0.03 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 20 8 -0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 945.8636 957.8850 978.2383 Red. masses -- 1.4046 1.4636 2.1226 Frc consts -- 0.7404 0.7912 1.1968 IR Inten -- 0.1631 1.4314 45.9774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.06 0.01 0.02 0.00 0.01 0.01 2 6 -0.06 -0.05 0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 3 6 -0.06 0.05 0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 4 6 0.03 0.05 0.05 0.06 0.01 -0.02 0.00 0.00 -0.01 5 1 -0.01 0.08 0.08 0.13 0.03 0.18 0.03 0.02 0.03 6 1 -0.02 -0.15 0.05 0.03 0.04 -0.18 0.00 0.02 0.00 7 1 -0.01 -0.08 0.08 -0.13 0.03 -0.18 -0.03 0.02 -0.03 8 1 -0.02 0.15 0.05 -0.03 0.04 0.18 0.00 0.02 0.00 9 6 0.02 -0.01 -0.06 0.10 0.03 -0.07 -0.01 0.00 0.01 10 1 -0.25 -0.01 0.16 -0.40 -0.01 0.38 0.03 0.02 -0.04 11 6 0.02 0.01 -0.06 -0.10 0.03 0.07 0.01 0.00 -0.01 12 1 -0.25 0.01 0.16 0.40 -0.01 -0.38 -0.03 0.02 0.04 13 1 0.41 -0.05 -0.32 -0.26 0.02 0.14 -0.05 0.00 0.05 14 1 0.41 0.05 -0.32 0.26 0.02 -0.14 0.05 0.00 -0.05 15 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 16 1 0.13 -0.18 -0.19 0.02 -0.03 -0.03 -0.43 -0.29 -0.14 17 6 -0.01 0.01 0.02 0.00 -0.01 0.01 0.03 -0.01 0.03 18 1 0.13 0.18 -0.19 -0.02 -0.03 0.03 0.43 -0.29 0.14 19 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.13 0.01 20 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.13 -0.01 21 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.23 0.00 22 1 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.56 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 25 26 27 A A A Frequencies -- 986.9207 1001.0018 1008.2550 Red. masses -- 1.4889 2.3658 1.6367 Frc consts -- 0.8545 1.3967 0.9803 IR Inten -- 1.2118 10.6473 2.0316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 2 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 3 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 4 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 5 1 -0.01 0.01 -0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 6 1 0.00 0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 7 1 -0.01 -0.01 -0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 8 1 0.00 -0.01 0.00 -0.03 -0.13 -0.09 -0.01 0.13 -0.43 9 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 10 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 11 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 12 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 13 1 0.00 0.00 0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 14 1 0.00 0.00 0.01 0.33 0.11 0.25 0.28 0.02 -0.25 15 6 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 16 1 0.01 0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 17 6 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 18 1 0.01 -0.01 0.00 0.09 0.26 -0.24 -0.01 0.01 -0.02 19 8 -0.03 0.00 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.03 0.00 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 21 6 0.13 0.00 -0.14 0.03 0.00 0.03 0.00 0.01 0.00 22 1 0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 23 1 -0.66 0.00 -0.18 0.06 0.00 0.03 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7623 1045.1175 1052.9770 Red. masses -- 1.0700 1.8258 2.1232 Frc consts -- 0.6685 1.1750 1.3870 IR Inten -- 0.3706 41.2159 14.0621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.04 0.02 0.13 2 6 0.00 0.01 0.01 -0.02 0.00 0.03 0.08 -0.08 -0.11 3 6 0.00 0.01 -0.01 -0.02 0.00 0.03 -0.08 -0.08 0.11 4 6 0.00 0.00 0.01 0.00 -0.02 -0.02 0.04 0.01 -0.13 5 1 -0.01 0.00 -0.02 0.01 0.14 0.06 0.18 0.13 0.32 6 1 -0.01 -0.02 0.00 -0.02 -0.03 -0.03 0.08 0.26 0.04 7 1 0.01 0.00 0.02 0.01 -0.14 0.06 -0.18 0.13 -0.32 8 1 0.01 -0.02 0.00 -0.02 0.03 -0.03 -0.08 0.26 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 10 1 0.00 -0.02 0.01 -0.02 -0.02 0.03 -0.08 0.30 -0.21 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 12 1 0.00 -0.02 -0.01 -0.02 0.02 0.03 0.08 0.30 0.21 13 1 -0.01 0.01 -0.01 0.16 -0.03 -0.01 0.23 -0.12 -0.05 14 1 0.01 0.01 0.01 0.16 0.03 -0.01 -0.23 -0.12 0.05 15 6 0.01 0.00 0.02 0.00 0.03 0.01 -0.05 0.02 -0.01 16 1 0.07 0.06 0.05 0.41 0.40 0.22 0.05 -0.01 -0.06 17 6 -0.01 0.00 -0.02 0.00 -0.03 0.01 0.05 0.01 0.01 18 1 -0.07 0.06 -0.05 0.41 -0.40 0.21 -0.05 -0.01 0.06 19 8 -0.02 -0.02 0.02 0.06 -0.05 0.04 0.02 -0.02 0.02 20 8 0.02 -0.02 -0.02 0.06 0.05 0.04 -0.02 -0.02 -0.02 21 6 0.00 0.03 0.00 -0.17 0.00 -0.14 0.00 0.04 0.00 22 1 0.00 -0.62 0.00 -0.14 0.00 -0.13 0.00 -0.09 0.00 23 1 0.00 0.77 0.00 -0.16 0.00 -0.11 0.00 0.05 0.00 31 32 33 A A A Frequencies -- 1068.6848 1086.3376 1108.8389 Red. masses -- 4.2526 3.3636 1.4943 Frc consts -- 2.8616 2.3387 1.0825 IR Inten -- 1.8262 30.9536 2.3792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.01 -0.01 0.01 0.05 0.05 0.04 2 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 -0.01 -0.07 -0.02 3 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 -0.01 0.07 -0.02 4 6 0.02 0.00 -0.03 0.01 0.01 0.01 0.05 -0.05 0.04 5 1 0.04 0.03 0.08 -0.02 -0.31 -0.18 -0.03 -0.28 -0.19 6 1 0.02 0.06 -0.01 0.04 0.16 0.11 0.07 0.35 0.31 7 1 -0.04 0.03 -0.08 -0.02 0.31 -0.18 -0.03 0.28 -0.19 8 1 -0.02 0.06 0.01 0.04 -0.16 0.11 0.07 -0.35 0.31 9 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.06 -0.06 -0.04 10 1 -0.03 0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 -0.09 11 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.06 0.06 -0.04 12 1 0.03 0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 -0.09 13 1 0.04 -0.04 -0.04 -0.17 0.00 -0.02 0.22 0.05 0.27 14 1 -0.04 -0.04 0.04 -0.16 0.00 -0.02 0.22 -0.05 0.27 15 6 0.16 0.03 0.21 0.15 -0.04 0.14 -0.03 0.00 -0.01 16 1 0.48 -0.09 -0.10 -0.02 -0.38 -0.12 0.06 0.04 -0.01 17 6 -0.16 0.03 -0.21 0.15 0.04 0.15 -0.03 0.00 -0.01 18 1 -0.48 -0.09 0.10 -0.02 0.38 -0.12 0.06 -0.04 -0.01 19 8 -0.14 0.05 -0.12 -0.07 -0.17 -0.04 0.02 0.02 0.01 20 8 0.14 0.05 0.12 -0.07 0.17 -0.04 0.02 -0.02 0.01 21 6 0.00 -0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 0.36 0.00 -0.12 0.00 -0.16 0.01 0.00 0.02 23 1 0.00 0.22 0.00 -0.21 0.00 -0.10 0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1142.5799 1143.5656 1168.6120 Red. masses -- 1.1135 1.4774 2.0584 Frc consts -- 0.8565 1.1384 1.6562 IR Inten -- 1.0338 15.3124 118.7310 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 2 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 3 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 4 6 -0.06 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 5 1 0.01 0.50 0.19 0.11 0.33 0.29 0.01 0.04 0.03 6 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 7 1 -0.01 0.51 -0.20 0.11 -0.33 0.29 0.01 -0.04 0.03 8 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 9 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 10 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 11 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 12 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 13 1 0.05 0.00 0.08 0.13 0.07 0.36 -0.03 0.02 -0.02 14 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 -0.03 -0.02 -0.02 15 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 16 1 0.01 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 17 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 18 1 0.00 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 19 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 20 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 21 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 22 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 23 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 37 38 39 A A A Frequencies -- 1173.5843 1189.6918 1192.1816 Red. masses -- 1.3211 1.0305 1.3217 Frc consts -- 1.0720 0.8593 1.1068 IR Inten -- 54.9116 0.2396 0.7285 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.05 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 -0.03 -0.06 -0.07 0.00 0.05 0.03 0.02 0.01 0.01 6 1 0.00 -0.01 -0.02 0.04 0.18 0.06 -0.01 -0.01 0.00 7 1 -0.03 0.06 -0.07 0.00 0.05 -0.03 -0.02 0.01 -0.01 8 1 0.00 0.01 -0.02 -0.04 0.18 -0.06 0.01 -0.01 0.00 9 6 0.04 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.25 0.60 -0.17 0.13 -0.31 0.11 0.00 0.00 0.00 11 6 0.04 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.25 -0.60 -0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 13 1 0.00 -0.04 -0.04 0.30 0.01 0.49 0.01 0.00 0.02 14 1 0.00 0.04 -0.04 -0.30 0.01 -0.49 -0.01 0.00 -0.02 15 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 16 1 -0.10 -0.10 -0.08 0.01 -0.01 -0.01 0.38 0.39 0.22 17 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 0.04 18 1 -0.10 0.10 -0.08 -0.01 -0.01 0.01 -0.38 0.39 -0.22 19 8 0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 20 8 0.04 0.01 0.03 0.00 0.00 0.00 0.03 0.05 0.03 21 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 -0.38 0.00 23 1 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.38 0.00 40 41 42 A A A Frequencies -- 1201.3549 1271.8351 1282.0643 Red. masses -- 1.0819 1.1163 1.3981 Frc consts -- 0.9200 1.0639 1.3540 IR Inten -- 8.0407 15.4816 2.8976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 2 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 3 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 4 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 5 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.07 6 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 7 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.07 8 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 9 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 11 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 13 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 14 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 18 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 22 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 23 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 43 44 45 A A A Frequencies -- 1284.7673 1287.6867 1301.6422 Red. masses -- 1.5369 1.1835 1.5576 Frc consts -- 1.4947 1.1562 1.5548 IR Inten -- 5.1374 36.5201 5.4379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.06 0.02 0.04 0.07 0.00 -0.01 0.00 2 6 0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 3 6 0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 -0.01 0.02 4 6 -0.01 0.12 -0.06 0.02 -0.04 0.07 0.00 -0.01 0.00 5 1 0.07 0.03 0.08 -0.30 0.18 -0.18 0.05 0.02 0.05 6 1 -0.01 0.09 0.16 0.19 0.18 -0.34 -0.02 0.02 0.09 7 1 0.07 -0.03 0.08 -0.30 -0.18 -0.18 -0.05 0.02 -0.05 8 1 -0.01 -0.09 0.16 0.19 -0.18 -0.34 0.02 0.02 -0.09 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 10 1 -0.07 0.14 -0.05 0.03 -0.06 0.02 0.06 -0.13 0.05 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 12 1 -0.07 -0.14 -0.05 0.03 0.06 0.02 -0.06 -0.13 -0.05 13 1 0.11 -0.02 0.23 -0.05 0.01 -0.12 -0.05 -0.01 -0.09 14 1 0.11 0.02 0.23 -0.05 -0.01 -0.12 0.05 -0.01 0.09 15 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.06 0.05 0.05 16 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 -0.11 -0.15 -0.09 17 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 0.05 -0.05 18 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.11 -0.15 0.09 19 8 0.01 -0.01 0.01 0.01 0.00 0.01 -0.05 -0.04 -0.03 20 8 0.01 0.01 0.01 0.01 0.00 0.01 0.05 -0.04 0.03 21 6 0.06 0.00 0.05 0.03 0.00 0.03 0.00 0.14 0.00 22 1 -0.15 0.00 -0.56 -0.10 0.00 -0.35 0.00 -0.64 0.00 23 1 -0.58 0.00 -0.04 -0.36 0.00 -0.02 0.00 -0.61 0.00 46 47 48 A A A Frequencies -- 1305.0280 1346.7253 1384.7011 Red. masses -- 1.3364 1.8655 4.6617 Frc consts -- 1.3410 1.9935 5.2663 IR Inten -- 0.2872 20.1925 28.3084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 2 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 3 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 4 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 5 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 6 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 7 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 8 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 9 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 10 1 -0.20 0.41 -0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 11 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 12 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 13 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 14 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 0.19 -0.02 -0.08 15 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 16 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 17 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 18 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 22 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 49 50 51 A A A Frequencies -- 1443.8258 1549.3448 1598.3618 Red. masses -- 3.5458 8.6814 7.9384 Frc consts -- 4.3551 12.2782 11.9491 IR Inten -- 2.2799 20.7726 6.8971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.00 -0.02 0.02 -0.02 0.01 -0.05 2 6 -0.14 0.01 -0.18 -0.12 0.13 -0.16 0.24 -0.15 0.28 3 6 -0.14 -0.01 -0.18 -0.12 -0.13 -0.16 -0.24 -0.15 -0.28 4 6 0.02 0.01 0.04 0.00 0.02 0.02 0.02 0.01 0.05 5 1 0.03 0.08 0.07 0.05 0.10 0.09 -0.04 -0.05 -0.05 6 1 0.01 0.13 0.15 -0.01 0.10 0.11 0.02 -0.10 -0.16 7 1 0.03 -0.08 0.07 0.04 -0.10 0.09 0.04 -0.05 0.05 8 1 0.01 -0.13 0.15 -0.01 -0.10 0.11 -0.02 -0.10 0.16 9 6 0.07 0.23 0.07 0.14 -0.35 0.12 -0.26 0.19 -0.23 10 1 0.23 -0.19 0.20 -0.02 -0.04 0.06 0.06 -0.32 0.00 11 6 0.07 -0.23 0.07 0.14 0.35 0.11 0.26 0.19 0.23 12 1 0.23 0.19 0.20 -0.02 0.04 0.06 -0.06 -0.32 0.00 13 1 0.27 -0.06 0.35 -0.07 -0.09 -0.09 0.03 -0.15 0.10 14 1 0.27 0.06 0.35 -0.07 0.09 -0.09 -0.03 -0.15 -0.10 15 6 0.00 0.03 0.00 -0.01 0.37 0.02 -0.01 0.01 0.01 16 1 -0.04 0.00 -0.01 -0.16 0.09 -0.22 -0.01 -0.01 -0.02 17 6 0.00 -0.03 0.00 -0.01 -0.37 0.02 0.01 0.01 -0.01 18 1 -0.04 0.00 -0.01 -0.16 -0.09 -0.22 0.00 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2651.0620 2657.0463 2673.2246 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1838 25.9112 76.3027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 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 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 5 1 0.31 0.17 -0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 6 1 0.43 -0.18 0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 7 1 -0.31 0.18 0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 8 1 -0.43 -0.18 -0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 23 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1538 2732.6498 2733.9096 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3672 9.0335 43.2390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 5 1 -0.02 -0.01 0.02 -0.32 -0.15 0.33 -0.32 -0.15 0.33 6 1 -0.01 0.00 0.00 0.45 -0.17 0.13 0.45 -0.17 0.13 7 1 -0.02 0.01 0.02 0.32 -0.16 -0.33 -0.32 0.15 0.33 8 1 -0.01 0.00 0.00 -0.45 -0.17 -0.13 0.45 0.17 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.12 0.01 14 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 58 59 60 A A A Frequencies -- 2737.3176 2741.4431 2747.5048 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7445 4.7794 IR Inten -- 32.1772 38.6893 176.3585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 -0.01 0.00 0.01 6 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 7 1 -0.06 0.03 0.06 -0.05 0.02 0.05 0.01 0.00 -0.01 8 1 0.09 0.03 0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 9 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.09 0.07 0.07 0.09 0.04 0.03 0.04 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.08 -0.07 0.09 0.07 -0.06 0.08 -0.04 0.03 -0.04 13 1 0.10 0.62 -0.05 0.10 0.64 -0.06 -0.04 -0.23 0.02 14 1 -0.10 0.62 0.05 0.10 -0.65 -0.06 0.04 -0.23 -0.02 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 16 1 0.06 -0.16 0.17 0.05 -0.12 0.13 0.17 -0.44 0.47 17 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 18 1 -0.06 -0.16 -0.17 0.05 0.13 0.13 -0.17 -0.43 -0.46 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6103 2759.1058 2770.1330 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5750 75.1613 144.4923 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 6 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 7 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 8 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 9 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 10 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 11 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 12 1 -0.10 0.09 -0.12 -0.38 0.34 -0.46 0.37 -0.34 0.44 13 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 14 1 -0.02 0.15 0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 15 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.17 -0.44 0.46 0.00 0.01 -0.01 0.04 -0.09 0.10 17 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.17 0.44 0.47 0.00 0.01 0.01 0.04 0.09 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.832511643.939351763.85455 X 0.99984 0.00001 0.01798 Y 0.00000 1.00000 -0.00002 Z -0.01798 0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90006 1.09781 1.02318 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.4 (Joules/Mol) 112.13441 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.55 160.76 239.52 299.06 308.68 (Kelvin) 326.37 371.86 514.83 651.07 745.09 803.12 822.75 1001.85 1108.60 1110.81 1140.18 1193.40 1235.77 1238.27 1342.83 1360.89 1378.18 1407.46 1419.96 1440.22 1450.65 1481.60 1503.69 1515.00 1537.60 1563.00 1595.37 1643.92 1645.33 1681.37 1688.52 1711.70 1715.28 1728.48 1829.88 1844.60 1848.49 1852.69 1872.77 1877.64 1937.63 1992.27 2077.34 2229.16 2299.68 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.38 3944.32 3953.04 3960.39 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.802 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.239 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407565D-66 -66.389803 -152.868170 Total V=0 0.638544D+16 15.805191 36.392797 Vib (Bot) 0.930623D-80 -80.031226 -184.278709 Vib (Bot) 1 0.226564D+01 0.355190 0.817855 Vib (Bot) 2 0.183234D+01 0.263007 0.605596 Vib (Bot) 3 0.121192D+01 0.083476 0.192210 Vib (Bot) 4 0.956341D+00 -0.019387 -0.044641 Vib (Bot) 5 0.924054D+00 -0.034303 -0.078984 Vib (Bot) 6 0.869475D+00 -0.060743 -0.139866 Vib (Bot) 7 0.752082D+00 -0.123735 -0.284910 Vib (Bot) 8 0.512979D+00 -0.289900 -0.667519 Vib (Bot) 9 0.378187D+00 -0.422293 -0.972365 Vib (Bot) 10 0.312299D+00 -0.505430 -1.163795 Vib (Bot) 11 0.278923D+00 -0.554516 -1.276820 Vib (Bot) 12 0.268653D+00 -0.570808 -1.314335 Vib (V=0) 0.145803D+03 2.163767 4.982259 Vib (V=0) 1 0.282015D+01 0.450272 1.036791 Vib (V=0) 2 0.239934D+01 0.380091 0.875193 Vib (V=0) 3 0.181102D+01 0.257922 0.593888 Vib (V=0) 4 0.157916D+01 0.198426 0.456893 Vib (V=0) 5 0.155066D+01 0.190515 0.438678 Vib (V=0) 6 0.150299D+01 0.176956 0.407456 Vib (V=0) 7 0.140312D+01 0.147095 0.338699 Vib (V=0) 8 0.121634D+01 0.085056 0.195849 Vib (V=0) 9 0.112692D+01 0.051892 0.119486 Vib (V=0) 10 0.108952D+01 0.037234 0.085735 Vib (V=0) 11 0.107254D+01 0.030412 0.070026 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594079D+06 5.773844 13.294768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001648 -0.000000448 0.000000589 2 6 -0.000001655 -0.000017970 -0.000020253 3 6 -0.000052687 -0.000026046 0.000041648 4 6 0.000002692 0.000001134 0.000000246 5 1 -0.000001758 0.000000735 0.000001158 6 1 -0.000000414 -0.000000400 -0.000001747 7 1 0.000001278 0.000000018 -0.000001888 8 1 0.000001133 -0.000000210 0.000003004 9 6 -0.000017213 0.000004492 0.000012123 10 1 -0.000001198 0.000000164 0.000000231 11 6 0.000044706 0.000034693 -0.000037695 12 1 0.000000235 0.000000264 -0.000001648 13 1 -0.000001695 0.000000905 -0.000000724 14 1 0.000002917 -0.000000761 -0.000002056 15 6 0.000006248 0.000013358 0.000004479 16 1 0.000002859 0.000003553 0.000000713 17 6 0.000014164 -0.000016768 0.000009384 18 1 -0.000003937 0.000000198 -0.000001771 19 8 -0.000000144 0.000002958 -0.000011820 20 8 0.000003527 0.000000334 0.000002326 21 6 -0.000000635 -0.000000498 0.000003798 22 1 -0.000000014 -0.000000022 -0.000000025 23 1 -0.000000056 0.000000316 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052687 RMS 0.000013241 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055136 RMS 0.000005691 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 --- -0.10272 0.00110 0.00314 0.00405 0.00433 Eigenvalues --- 0.01076 0.01200 0.01350 0.01697 0.01960 Eigenvalues --- 0.02263 0.02326 0.02532 0.02977 0.03053 Eigenvalues --- 0.03087 0.03188 0.03376 0.03748 0.04122 Eigenvalues --- 0.04634 0.04652 0.05649 0.05776 0.06105 Eigenvalues --- 0.06637 0.06664 0.07052 0.07122 0.07698 Eigenvalues --- 0.08435 0.08553 0.08919 0.09480 0.10337 Eigenvalues --- 0.10372 0.10505 0.11633 0.14424 0.20567 Eigenvalues --- 0.23706 0.24238 0.24518 0.25061 0.25145 Eigenvalues --- 0.25168 0.26334 0.26395 0.26709 0.26793 Eigenvalues --- 0.26945 0.27615 0.28479 0.31288 0.32233 Eigenvalues --- 0.32740 0.34504 0.34932 0.37305 0.42364 Eigenvalues --- 0.48552 0.51011 0.58431 Eigenvectors required to have negative eigenvalues: R11 R7 R18 R15 R9 1 -0.59047 -0.59028 0.16535 -0.16218 0.14700 R5 D67 D69 D72 D76 1 0.14698 -0.13420 0.13414 0.10745 -0.10736 Angle between quadratic step and forces= 80.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021607 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84862 0.00000 0.00000 0.00001 0.00001 2.84863 R2 2.91201 0.00000 0.00000 0.00000 0.00000 2.91200 R3 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R4 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R5 2.62801 -0.00002 0.00000 -0.00004 -0.00004 2.62797 R6 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R7 4.05296 -0.00001 0.00000 -0.00047 -0.00047 4.05249 R8 2.84868 0.00000 0.00000 -0.00004 -0.00004 2.84863 R9 2.62790 0.00006 0.00000 0.00007 0.00007 2.62797 R10 2.05903 0.00000 0.00000 -0.00003 -0.00003 2.05901 R11 4.05186 -0.00001 0.00000 0.00063 0.00063 4.05249 R12 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R13 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R14 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R15 2.65757 -0.00001 0.00000 0.00001 0.00001 2.65757 R16 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R17 2.02850 0.00000 0.00000 -0.00002 -0.00002 2.02848 R18 2.64731 -0.00002 0.00000 -0.00007 -0.00007 2.64724 R19 2.66909 0.00000 0.00000 -0.00007 -0.00007 2.66901 R20 2.02846 0.00000 0.00000 0.00002 0.00002 2.02848 R21 2.66895 0.00000 0.00000 0.00006 0.00006 2.66901 R22 2.74456 0.00000 0.00000 0.00002 0.00002 2.74458 R23 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R24 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96886 A2 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A3 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91820 A4 1.91226 0.00000 0.00000 0.00002 0.00002 1.91228 A5 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A6 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A7 2.09763 0.00001 0.00000 0.00002 0.00002 2.09765 A8 2.00370 0.00000 0.00000 -0.00002 -0.00002 2.00368 A9 1.69710 0.00000 0.00000 0.00001 0.00001 1.69711 A10 2.10642 -0.00001 0.00000 -0.00006 -0.00006 2.10636 A11 1.66889 0.00000 0.00000 0.00013 0.00013 1.66902 A12 1.71091 0.00000 0.00000 -0.00001 -0.00001 1.71090 A13 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A14 2.00362 0.00000 0.00000 0.00006 0.00006 2.00368 A15 1.69705 0.00000 0.00000 0.00006 0.00006 1.69711 A16 2.10633 0.00000 0.00000 0.00003 0.00003 2.10636 A17 1.66925 -0.00001 0.00000 -0.00023 -0.00023 1.66902 A18 1.71094 0.00000 0.00000 -0.00004 -0.00004 1.71090 A19 1.96884 0.00000 0.00000 0.00002 0.00002 1.96886 A20 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A21 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A22 1.88380 0.00000 0.00000 -0.00005 -0.00005 1.88375 A23 1.91816 0.00000 0.00000 0.00004 0.00004 1.91820 A24 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A25 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A26 2.05847 0.00001 0.00000 0.00002 0.00002 2.05849 A27 2.09700 0.00000 0.00000 -0.00001 -0.00001 2.09698 A28 2.05852 -0.00001 0.00000 -0.00003 -0.00003 2.05849 A29 2.11454 0.00001 0.00000 0.00000 0.00000 2.11454 A30 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A31 1.53309 0.00000 0.00000 -0.00020 -0.00020 1.53289 A32 1.88097 0.00000 0.00000 -0.00007 -0.00007 1.88089 A33 1.79133 0.00000 0.00000 -0.00008 -0.00008 1.79125 A34 2.30110 0.00000 0.00000 0.00007 0.00007 2.30118 A35 1.94089 0.00000 0.00000 0.00007 0.00007 1.94096 A36 1.90593 0.00000 0.00000 0.00006 0.00006 1.90598 A37 1.88081 0.00000 0.00000 0.00008 0.00008 1.88089 A38 1.53279 0.00000 0.00000 0.00010 0.00010 1.53290 A39 1.79119 0.00000 0.00000 0.00007 0.00007 1.79125 A40 2.30122 0.00000 0.00000 -0.00004 -0.00004 2.30118 A41 1.90602 0.00000 0.00000 -0.00003 -0.00003 1.90598 A42 1.94102 0.00000 0.00000 -0.00006 -0.00006 1.94096 A43 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A44 1.87453 0.00000 0.00000 0.00000 0.00000 1.87452 A45 1.86181 -0.00001 0.00000 -0.00002 -0.00002 1.86179 A46 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A47 1.89786 0.00000 0.00000 0.00001 0.00001 1.89787 A48 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A49 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A50 2.02283 0.00000 0.00000 0.00001 0.00001 2.02283 D1 -0.58688 0.00000 0.00000 0.00005 0.00005 -0.58683 D2 2.95934 0.00000 0.00000 0.00020 0.00020 2.95954 D3 1.17311 0.00000 0.00000 0.00021 0.00021 1.17332 D4 1.52829 0.00000 0.00000 0.00009 0.00009 1.52837 D5 -1.20868 0.00000 0.00000 0.00024 0.00024 -1.20844 D6 -2.99491 0.00000 0.00000 0.00025 0.00025 -2.99466 D7 -2.74969 0.00000 0.00000 0.00008 0.00008 -2.74961 D8 0.79653 0.00000 0.00000 0.00023 0.00023 0.79676 D9 -0.98970 0.00000 0.00000 0.00024 0.00024 -0.98945 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 2.09903 0.00000 0.00000 -0.00011 -0.00011 2.09891 D12 -2.15604 0.00000 0.00000 -0.00012 -0.00012 -2.15617 D13 -2.09881 0.00000 0.00000 -0.00010 -0.00010 -2.09891 D14 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D15 2.02827 0.00000 0.00000 -0.00017 -0.00017 2.02810 D16 2.15627 0.00000 0.00000 -0.00010 -0.00010 2.15617 D17 -2.02795 0.00000 0.00000 -0.00015 -0.00015 -2.02810 D18 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D19 -2.69898 0.00000 0.00000 -0.00003 -0.00003 -2.69900 D20 0.61602 0.00000 0.00000 0.00000 0.00000 0.61602 D21 0.01406 0.00000 0.00000 -0.00017 -0.00017 0.01389 D22 -2.95413 0.00000 0.00000 -0.00014 -0.00014 -2.95427 D23 1.80830 0.00000 0.00000 -0.00012 -0.00012 1.80818 D24 -1.15989 0.00000 0.00000 -0.00009 -0.00009 -1.15998 D25 -1.10254 0.00000 0.00000 -0.00035 -0.00035 -1.10290 D26 2.84986 0.00000 0.00000 -0.00037 -0.00037 2.84949 D27 0.90807 0.00000 0.00000 -0.00033 -0.00033 0.90774 D28 1.01719 0.00001 0.00000 -0.00031 -0.00031 1.01688 D29 -1.31359 0.00001 0.00000 -0.00032 -0.00032 -1.31391 D30 3.02780 0.00001 0.00000 -0.00028 -0.00028 3.02752 D31 -3.13448 0.00000 0.00000 -0.00034 -0.00034 -3.13482 D32 0.81793 0.00000 0.00000 -0.00035 -0.00035 0.81757 D33 -1.12387 0.00000 0.00000 -0.00031 -0.00031 -1.12418 D34 0.58681 0.00000 0.00000 0.00002 0.00002 0.58683 D35 -1.52843 0.00000 0.00000 0.00005 0.00005 -1.52838 D36 2.74955 0.00000 0.00000 0.00006 0.00006 2.74961 D37 -2.95979 0.00000 0.00000 0.00025 0.00025 -2.95954 D38 1.20815 0.00000 0.00000 0.00029 0.00029 1.20844 D39 -0.79706 0.00000 0.00000 0.00030 0.00030 -0.79676 D40 -1.17358 0.00001 0.00000 0.00025 0.00025 -1.17332 D41 2.99437 0.00000 0.00000 0.00029 0.00029 2.99466 D42 0.98916 0.00000 0.00000 0.00030 0.00030 0.98945 D43 -0.61606 0.00000 0.00000 0.00004 0.00004 -0.61602 D44 2.69891 0.00000 0.00000 0.00010 0.00010 2.69900 D45 2.95449 0.00000 0.00000 -0.00021 -0.00021 2.95427 D46 -0.01373 0.00000 0.00000 -0.00016 -0.00016 -0.01389 D47 1.16001 0.00000 0.00000 -0.00003 -0.00003 1.15998 D48 -1.80821 0.00000 0.00000 0.00002 0.00002 -1.80818 D49 -2.84908 0.00000 0.00000 -0.00041 -0.00041 -2.84949 D50 1.10329 0.00000 0.00000 -0.00039 -0.00039 1.10290 D51 -0.90735 0.00000 0.00000 -0.00039 -0.00039 -0.90774 D52 1.31429 0.00000 0.00000 -0.00037 -0.00037 1.31391 D53 -1.01653 0.00000 0.00000 -0.00036 -0.00036 -1.01688 D54 -3.02717 0.00000 0.00000 -0.00035 -0.00035 -3.02752 D55 -0.81723 0.00000 0.00000 -0.00034 -0.00034 -0.81757 D56 3.13514 0.00000 0.00000 -0.00033 -0.00033 3.13482 D57 1.12450 0.00000 0.00000 -0.00032 -0.00032 1.12418 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 2.97008 0.00000 0.00000 -0.00010 -0.00010 2.96997 D60 -2.96995 0.00000 0.00000 -0.00002 -0.00002 -2.96997 D61 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D62 -0.00039 0.00001 0.00000 0.00039 0.00039 0.00000 D63 1.80594 0.00000 0.00000 0.00060 0.00060 1.80654 D64 -1.93376 0.00000 0.00000 0.00029 0.00029 -1.93347 D65 -1.80725 0.00000 0.00000 0.00071 0.00071 -1.80654 D66 -0.00092 0.00000 0.00000 0.00092 0.00092 0.00000 D67 2.54257 0.00000 0.00000 0.00061 0.00061 2.54318 D68 1.93318 0.00000 0.00000 0.00029 0.00029 1.93347 D69 -2.54367 0.00000 0.00000 0.00049 0.00049 -2.54318 D70 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D71 1.95654 0.00000 0.00000 -0.00033 -0.00033 1.95621 D72 -2.71030 0.00000 0.00000 -0.00056 -0.00056 -2.71085 D73 -0.03594 0.00000 0.00000 -0.00023 -0.00023 -0.03617 D74 -1.95603 0.00000 0.00000 -0.00018 -0.00018 -1.95621 D75 0.03624 0.00000 0.00000 -0.00007 -0.00007 0.03617 D76 2.71116 0.00000 0.00000 -0.00030 -0.00030 2.71085 D77 0.05705 0.00000 0.00000 0.00018 0.00018 0.05722 D78 2.08548 0.00000 0.00000 0.00018 0.00018 2.08566 D79 -1.98698 0.00000 0.00000 0.00018 0.00018 -1.98680 D80 -0.05716 0.00000 0.00000 -0.00006 -0.00006 -0.05722 D81 -2.08562 0.00000 0.00000 -0.00004 -0.00004 -2.08566 D82 1.98686 0.00000 0.00000 -0.00006 -0.00006 1.98680 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.634000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,4) 1.541 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1101 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,17) 2.1447 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5075 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3906 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.0896 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1442 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1101 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4063 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4009 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4124 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4123 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8083 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9294 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.9058 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5645 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5899 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.7656 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.1854 -DE/DX = 0.0 ! ! A8 A(1,2,14) 114.8034 -DE/DX = 0.0 ! ! A9 A(1,2,17) 97.2369 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.6889 -DE/DX = 0.0 ! ! A11 A(9,2,17) 95.6201 -DE/DX = 0.0 ! ! A12 A(14,2,17) 98.0281 -DE/DX = 0.0 ! ! A13 A(4,3,11) 120.1863 -DE/DX = 0.0 ! ! A14 A(4,3,13) 114.7992 -DE/DX = 0.0 ! ! A15 A(4,3,15) 97.2338 -DE/DX = 0.0 ! ! A16 A(11,3,13) 120.6839 -DE/DX = 0.0 ! ! A17 A(11,3,15) 95.6409 -DE/DX = 0.0 ! ! A18 A(13,3,15) 98.0296 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8063 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.5664 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.5898 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.9337 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.9025 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.765 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.1548 -DE/DX = 0.0 ! ! A26 A(2,9,11) 117.9418 -DE/DX = 0.0 ! ! A27 A(10,9,11) 120.1492 -DE/DX = 0.0 ! ! A28 A(3,11,9) 117.9445 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.1541 -DE/DX = 0.0 ! ! A30 A(9,11,12) 120.1475 -DE/DX = 0.0 ! ! A31 A(3,15,16) 87.8397 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.7714 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.6359 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.8434 -DE/DX = 0.0 ! ! A35 A(16,15,19) 111.2048 -DE/DX = 0.0 ! ! A36 A(17,15,19) 109.2015 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.7626 -DE/DX = 0.0 ! ! A38 A(2,17,18) 87.8226 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.6274 -DE/DX = 0.0 ! ! A40 A(15,17,18) 131.85 -DE/DX = 0.0 ! ! A41 A(15,17,20) 109.2068 -DE/DX = 0.0 ! ! A42 A(18,17,20) 111.2124 -DE/DX = 0.0 ! ! A43 A(15,19,21) 107.4029 -DE/DX = 0.0 ! ! A44 A(17,20,21) 107.4024 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.6737 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.2072 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.7396 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.2048 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.74 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.8994 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.6259 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.5575 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.2141 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 87.5644 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -69.2522 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -171.5956 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.5455 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 45.6379 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -56.7054 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0036 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.2655 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.5323 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.2529 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0091 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2113 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.5452 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.1929 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0094 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -154.64 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 35.2954 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.8055 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -169.2591 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 103.608 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -66.4567 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -63.1711 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 163.2852 -DE/DX = 0.0 ! ! D27 D(1,2,17,20) 52.0286 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 58.2806 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -75.2631 -DE/DX = 0.0 ! ! D30 D(9,2,17,20) 173.4804 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) -179.5925 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 46.8638 -DE/DX = 0.0 ! ! D33 D(14,2,17,20) -64.3927 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 33.6219 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -87.5724 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 157.5375 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -169.5836 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 69.222 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -45.668 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -67.241 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 171.5646 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 56.6746 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -35.2979 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 154.636 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 169.2797 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.7864 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 66.4635 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -103.6026 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -163.2405 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 63.2138 -DE/DX = 0.0 ! ! D51 D(4,3,15,19) -51.9875 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 75.303 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -58.2427 -DE/DX = 0.0 ! ! D54 D(11,3,15,19) -173.444 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -46.8238 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) 179.6305 -DE/DX = 0.0 ! ! D57 D(13,3,15,19) 64.4292 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0027 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 170.1728 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -170.1657 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0043 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0225 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 103.4728 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -110.7964 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -103.5478 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0524 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 145.6783 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 110.7632 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -145.7415 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0108 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 112.1014 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -155.2885 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -2.0594 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -112.0723 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 2.0765 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 155.3379 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 3.2685 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 119.4893 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -113.8453 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -3.2748 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -119.4973 -DE/DX = 0.0 ! ! 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