Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5784. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------------- ENDO transition state unfrozen optimisation PM6 ex 2 jjr115 ----------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.80422 0.68408 1.48578 C -1.0362 1.35319 0.27088 C -1.07486 -1.35891 0.25887 C -0.82054 -0.70758 1.47687 C 0.72595 0.71036 -0.87873 H 0.47376 1.32211 -1.73778 C 0.73018 -0.70125 -0.89623 H 0.46782 -1.30156 -1.75957 H -0.96221 -2.44101 0.21493 H -0.90679 2.43416 0.24359 C -2.0884 -0.76346 -0.70107 H -1.91855 -1.149 -1.71518 H -3.08745 -1.11926 -0.41423 C -2.07479 0.79433 -0.68585 H -1.91293 1.19603 -1.69497 H -3.0621 1.16228 -0.37567 O 1.84815 1.14408 -0.17913 O 1.8454 -1.15024 -0.20113 C 2.48823 -0.00817 0.35281 H -0.44228 -1.2684 2.32861 H -0.41271 1.22553 2.34383 H 3.54823 -0.00696 0.06261 H 2.39482 -0.02012 1.44593 Add virtual bond connecting atoms C5 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4062 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3918 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.089 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5187 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4044 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.2416 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4117 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.3917 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.3887 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0981 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0986 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5579 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0981 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4214 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4228 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.099 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9245 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 120.2733 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 120.4719 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 100.3863 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 118.317 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 118.8151 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 100.4721 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 96.3759 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.5148 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 99.498 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 118.5003 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 119.1776 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 100.8051 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 95.5506 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.689 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1257 calculate D2E/DX2 analytically ! ! A17 A(1,4,20) 120.4286 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 120.1971 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 93.6033 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.521 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 106.9846 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 123.7108 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 114.2019 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 108.3868 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 106.5324 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 93.0405 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 107.0901 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 124.2648 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 108.6326 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 114.4595 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.0639 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 108.367 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.3524 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.5493 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 111.0212 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.2218 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.339 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 110.0906 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 108.2734 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.9827 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.2613 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.6329 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 107.3736 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 107.3483 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 107.5502 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 109.5497 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 110.0805 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 109.5025 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 109.9188 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 110.1944 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -64.7627 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -172.7413 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 38.5156 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,5) 102.1324 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,10) -5.8462 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,14) -154.5893 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.3586 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,20) 166.904 calculate D2E/DX2 analytically ! ! D9 D(21,1,4,3) -167.2265 calculate D2E/DX2 analytically ! ! D10 D(21,1,4,20) 0.036 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -176.5689 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 56.3435 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -59.9064 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -54.9479 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 177.9645 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 61.7145 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 62.5309 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.5567 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) 179.1933 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -36.7803 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -161.011 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 83.9682 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 68.7953 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.4353 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -170.4561 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 173.6273 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 49.3967 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -65.6241 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 64.2938 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,20) -102.9992 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 172.18 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,20) 4.8869 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -37.579 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,20) 155.1279 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -56.5706 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 176.2803 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 59.529 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.2024 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 54.6485 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -62.1028 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.2855 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -62.8637 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) -179.6149 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 159.5526 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -85.4885 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 35.2822 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 55.4212 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 170.3801 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -68.8492 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -49.3973 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 65.5616 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -173.6677 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.1956 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 105.8101 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -114.8656 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -106.6541 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -1.0395 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 138.2847 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 115.5201 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -138.8654 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) 0.4589 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 110.1742 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -147.7429 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -5.4996 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -109.9339 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 4.764 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 148.4815 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.8484 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 124.5832 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -119.3295 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -122.8902 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.8446 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 116.9319 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 121.1257 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.1395 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.9478 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 8.3939 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 127.3323 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -111.3459 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -8.1119 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,22) -127.0806 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,23) 111.7307 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 -0.804217 0.684076 1.485781 2 6 0 -1.036197 1.353191 0.270883 3 6 0 -1.074861 -1.358911 0.258870 4 6 0 -0.820544 -0.707580 1.476866 5 6 0 0.725946 0.710355 -0.878730 6 1 0 0.473760 1.322114 -1.737783 7 6 0 0.730181 -0.701248 -0.896230 8 1 0 0.467821 -1.301564 -1.759565 9 1 0 -0.962213 -2.441014 0.214931 10 1 0 -0.906786 2.434161 0.243586 11 6 0 -2.088405 -0.763462 -0.701065 12 1 0 -1.918548 -1.148996 -1.715178 13 1 0 -3.087452 -1.119257 -0.414232 14 6 0 -2.074794 0.794334 -0.685854 15 1 0 -1.912933 1.196028 -1.694967 16 1 0 -3.062098 1.162283 -0.375667 17 8 0 1.848148 1.144076 -0.179125 18 8 0 1.845397 -1.150240 -0.201132 19 6 0 2.488228 -0.008173 0.352806 20 1 0 -0.442278 -1.268398 2.328606 21 1 0 -0.412712 1.225534 2.343828 22 1 0 3.548228 -0.006960 0.062605 23 1 0 2.394822 -0.020116 1.445931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406239 0.000000 3 C 2.398407 2.712404 0.000000 4 C 1.391780 2.397432 1.404430 0.000000 5 C 2.816558 2.199999 2.969664 3.154521 0.000000 6 H 3.525859 2.513101 3.684121 4.016074 1.084352 7 C 3.153962 2.950079 2.241641 2.834850 1.411718 8 H 4.011623 3.665039 2.541109 3.533721 2.211406 9 H 3.377308 3.795339 1.088838 2.148800 3.738596 10 H 2.148573 1.089031 3.796825 3.376234 2.626198 11 C 2.920069 2.555786 1.517665 2.520710 3.181866 12 H 3.853314 3.314200 2.157021 3.404351 3.339189 13 H 3.474942 3.284818 2.135655 2.980705 4.255026 14 C 2.518436 1.518667 2.555158 2.916547 2.808629 15 H 3.407125 2.158224 3.323787 3.857144 2.804604 16 H 2.965080 2.135122 3.272334 3.457287 3.847933 17 O 3.165210 2.926719 3.873082 3.645937 1.391725 18 O 3.637423 3.846238 2.963621 3.181017 2.274670 19 C 3.550075 3.779100 3.811682 3.563798 2.266848 20 H 2.157199 3.385217 2.166140 1.087687 3.945531 21 H 1.087519 2.168440 3.385978 2.157517 3.456419 22 H 4.631062 4.786475 4.820710 4.645123 3.060380 23 H 3.275870 3.877964 3.903868 3.288182 2.953436 6 7 8 9 10 6 H 0.000000 7 C 2.206345 0.000000 8 H 2.623775 1.083771 0.000000 9 H 4.476186 2.669394 2.691092 0.000000 10 H 2.658642 3.716131 4.456209 4.875574 0.000000 11 C 3.462528 2.826020 2.818558 2.218454 3.537426 12 H 3.439482 2.808366 2.391653 2.511814 4.207069 13 H 4.516006 3.870578 3.805670 2.580606 4.220759 14 C 2.807175 3.185735 3.465622 3.537899 2.217461 15 H 2.390405 3.350177 3.451105 4.216593 2.510636 16 H 3.792519 4.257360 4.521730 4.212134 2.578084 17 O 2.085678 2.273612 3.222460 4.572339 3.071264 18 O 3.217953 1.388691 2.085504 3.117993 4.540949 19 C 3.193479 2.265209 3.196407 4.224129 4.183664 20 H 4.907688 3.477914 4.188379 2.472445 4.274578 21 H 4.177883 3.939120 4.898918 4.275246 2.473036 22 H 3.802655 3.056598 3.805944 5.127563 5.083205 23 H 3.953239 2.953081 3.953561 4.318077 4.285992 11 12 13 14 15 11 C 0.000000 12 H 1.098141 0.000000 13 H 1.098616 1.749195 0.000000 14 C 1.557930 2.204643 2.181991 0.000000 15 H 2.204140 2.345118 2.894879 1.098119 0.000000 16 H 2.182305 2.905857 2.282007 1.098350 1.749935 17 O 4.405403 4.669651 5.434896 3.970966 4.055392 18 O 3.984260 4.057046 4.937547 4.402752 4.675635 19 C 4.756750 4.999771 5.736816 4.748052 5.001369 20 H 3.484767 4.306486 3.813443 4.000868 4.942202 21 H 4.004426 4.937759 4.501019 3.482445 4.308526 22 H 5.738216 5.860921 6.745134 5.728930 5.861785 23 H 5.026080 5.465541 5.892677 5.018496 5.468181 16 17 18 19 20 16 H 0.000000 17 O 4.914212 0.000000 18 O 5.427866 2.294423 0.000000 19 C 5.718982 1.421383 1.422813 0.000000 20 H 4.481602 4.165909 3.412769 3.752308 0.000000 21 H 3.797223 3.388719 4.149720 3.728492 2.494154 22 H 6.727230 2.067266 2.067917 1.099008 4.759215 23 H 5.873182 2.072439 2.071682 1.097173 3.222803 21 22 23 21 H 0.000000 22 H 4.734138 0.000000 23 H 3.200017 1.801141 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 0.804217 -0.684076 1.485781 2 6 0 1.036197 -1.353191 0.270883 3 6 0 1.074861 1.358911 0.258870 4 6 0 0.820544 0.707580 1.476866 5 6 0 -0.725946 -0.710355 -0.878730 6 1 0 -0.473760 -1.322114 -1.737783 7 6 0 -0.730181 0.701248 -0.896230 8 1 0 -0.467821 1.301564 -1.759565 9 1 0 0.962213 2.441014 0.214931 10 1 0 0.906786 -2.434161 0.243586 11 6 0 2.088405 0.763462 -0.701065 12 1 0 1.918548 1.148996 -1.715178 13 1 0 3.087452 1.119257 -0.414232 14 6 0 2.074794 -0.794334 -0.685854 15 1 0 1.912933 -1.196028 -1.694967 16 1 0 3.062098 -1.162283 -0.375667 17 8 0 -1.848148 -1.144076 -0.179125 18 8 0 -1.845397 1.150240 -0.201132 19 6 0 -2.488228 0.008173 0.352806 20 1 0 0.442278 1.268398 2.328606 21 1 0 0.412712 -1.225534 2.343828 22 1 0 -3.548228 0.006960 0.062605 23 1 0 -2.394822 0.020116 1.445931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9356299 1.0047548 0.9383100 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.519749835789 -1.292716273292 2.807719160400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.958128617262 -2.557160335463 0.511894661009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.031192529772 2.567969695527 0.489193380975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.550603158993 1.337132440657 2.790872251925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.371839168441 -1.342376645131 -1.660559067796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -0.895276590428 -2.498433571807 -3.283933971430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -1.379842397355 1.325166432513 -1.693629275122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.884053950661 2.459599310075 -3.325095986056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.818318477341 4.612847994049 0.406160704422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.713577451501 -4.599897615216 0.460310806760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.946513214108 1.442734330845 -1.324820874397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.625529937150 2.171287977033 -3.241216712196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.834438377815 2.115089609261 -0.782785058523 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.920792415180 -1.501073482362 -1.296076250190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.614919521523 -2.260165158960 -3.203023457324 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.786526647313 -2.196396156251 -0.709907770208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -3.492493540864 -2.161990743007 -0.338497216599 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 -3.487295292304 2.173638159756 -0.380084419605 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 -4.702069638878 0.015444195629 0.666706694993 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 0.835783918761 2.396924807074 4.400427588349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 0.779912697709 -2.315923671966 4.429192999544 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.705179339532 0.013151778554 0.118306281504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.525557881730 0.038013210631 2.732413574004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 377.9145636294 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) = 0.641669136536E-02 A.U. after 19 cycles NFock= 18 Conv=0.25D-08 -V/T= 1.0002 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=1.25D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.26D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.46D-04 Max=1.08D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.91D-04 Max=3.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.14D-05 Max=5.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.99D-06 Max=8.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.96D-06 Max=3.04D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.29D-07 Max=9.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.37D-07 Max=1.60D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.97D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=2.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.18665 -1.07956 -1.07358 -0.96966 -0.95545 Alpha occ. eigenvalues -- -0.93686 -0.87231 -0.80374 -0.78636 -0.76336 Alpha occ. eigenvalues -- -0.65985 -0.63336 -0.62439 -0.60186 -0.58604 Alpha occ. eigenvalues -- -0.57126 -0.55497 -0.52472 -0.49866 -0.49816 Alpha occ. eigenvalues -- -0.49319 -0.48982 -0.46733 -0.45230 -0.44856 Alpha occ. eigenvalues -- -0.42696 -0.42283 -0.39175 -0.30587 -0.29706 Alpha virt. eigenvalues -- 0.00867 0.01317 0.06370 0.08718 0.08736 Alpha virt. eigenvalues -- 0.11994 0.14233 0.14920 0.16612 0.17066 Alpha virt. eigenvalues -- 0.17364 0.18651 0.18704 0.18953 0.19050 Alpha virt. eigenvalues -- 0.19839 0.20326 0.20653 0.21434 0.21888 Alpha virt. eigenvalues -- 0.22033 0.23004 0.23242 0.23714 0.23921 Alpha virt. eigenvalues -- 0.24096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18665 -1.07956 -1.07358 -0.96966 -0.95545 1 1 C 1S 0.03531 0.33868 -0.00135 0.21527 -0.37413 2 1PX -0.00730 0.02793 -0.00405 0.00428 0.03301 3 1PY 0.00710 0.06249 -0.01045 0.05668 -0.09394 4 1PZ -0.01581 -0.11010 -0.00242 0.00302 -0.01142 5 2 C 1S 0.03605 0.34771 0.01201 0.04685 -0.04166 6 1PX -0.01442 0.04231 -0.01306 0.01089 0.11045 7 1PY 0.01402 0.10620 -0.00534 0.02674 -0.02885 8 1PZ -0.00073 0.01778 -0.00278 0.09144 -0.16832 9 3 C 1S 0.03460 0.34353 -0.03608 0.06422 -0.03582 10 1PX -0.01371 0.03971 0.00875 0.00897 0.11118 11 1PY -0.01361 -0.10759 0.00257 -0.02546 0.02462 12 1PZ -0.00035 0.01913 0.00128 0.09111 -0.17020 13 4 C 1S 0.03480 0.33767 -0.02295 0.22319 -0.37274 14 1PX -0.00722 0.02695 0.00144 0.00363 0.03510 15 1PY -0.00751 -0.06527 -0.00558 -0.05099 0.09407 16 1PZ -0.01534 -0.10820 0.01011 0.00013 -0.01397 17 5 C 1S 0.27814 0.10556 0.14897 -0.40382 -0.12261 18 1PX -0.15285 0.06663 -0.13282 0.00739 0.01043 19 1PY 0.07169 0.01914 -0.10210 -0.08381 -0.02484 20 1PZ 0.09152 0.00210 0.07844 0.06004 -0.01109 21 6 H 1S 0.06567 0.05659 0.05191 -0.18349 -0.03723 22 7 C 1S 0.28008 0.09158 -0.15405 -0.40141 -0.12177 23 1PX -0.15424 0.07478 0.12739 0.00697 0.01032 24 1PY -0.06881 -0.02836 -0.10420 0.08677 0.02514 25 1PZ 0.09508 -0.00386 -0.07699 0.05742 -0.01112 26 8 H 1S 0.06557 0.05124 -0.05518 -0.18097 -0.03682 27 9 H 1S 0.01237 0.11040 -0.01761 0.01346 -0.00719 28 10 H 1S 0.01308 0.11280 0.01034 0.00513 -0.01000 29 11 C 1S 0.01971 0.36239 -0.02095 -0.03845 0.39155 30 1PX -0.00904 -0.05356 0.00563 0.00465 0.04369 31 1PY -0.00320 -0.05452 -0.00260 0.00833 -0.06775 32 1PZ 0.00431 0.05980 -0.00373 0.03853 -0.05043 33 12 H 1S 0.00897 0.13873 -0.00979 -0.03993 0.18703 34 13 H 1S 0.00597 0.14423 -0.00824 -0.00908 0.18146 35 14 C 1S 0.01992 0.36437 -0.00633 -0.04641 0.38749 36 1PX -0.00921 -0.05377 -0.00217 0.00694 0.04584 37 1PY 0.00331 0.05541 -0.00677 -0.00306 0.06833 38 1PZ 0.00428 0.05889 -0.00054 0.03682 -0.05243 39 15 H 1S 0.00903 0.13953 -0.00061 -0.04373 0.18541 40 16 H 1S 0.00605 0.14542 -0.00276 -0.01235 0.17906 41 17 O 1S 0.47853 -0.05875 0.62907 0.06254 0.02698 42 1PX 0.06053 0.03706 0.05444 -0.21870 -0.09412 43 1PY 0.22043 -0.02384 0.09400 0.06968 0.03359 44 1PZ -0.02524 -0.01424 -0.02223 0.17226 0.05789 45 18 O 1S 0.48420 -0.10380 -0.62027 0.06310 0.02635 46 1PX 0.06109 0.03186 -0.05773 -0.21749 -0.09331 47 1PY -0.22180 0.02989 0.08934 -0.06542 -0.03197 48 1PZ -0.02240 -0.01265 0.02341 0.17334 0.05853 49 19 C 1S 0.34623 -0.08093 0.00657 0.42372 0.17748 50 1PX 0.16203 -0.00839 0.00107 -0.04567 -0.02487 51 1PY -0.00061 -0.00923 -0.26950 0.00020 -0.00024 52 1PZ -0.12628 0.01906 0.00119 0.03424 0.00259 53 20 H 1S 0.01146 0.09904 -0.00899 0.09003 -0.15842 54 21 H 1S 0.01174 0.09947 0.00197 0.08652 -0.15885 55 22 H 1S 0.09982 -0.03295 0.00238 0.20089 0.08855 56 23 H 1S 0.10522 -0.02378 0.00205 0.20023 0.07358 6 7 8 9 10 O O O O O Eigenvalues -- -0.93686 -0.87231 -0.80374 -0.78636 -0.76336 1 1 C 1S 0.22614 -0.02906 0.08750 -0.28672 -0.19289 2 1PX 0.01822 -0.01591 0.01205 0.02751 0.04737 3 1PY -0.16444 -0.00214 -0.05321 0.19425 -0.22603 4 1PZ -0.09423 -0.00552 -0.00505 0.01415 -0.22774 5 2 C 1S 0.45112 -0.01020 0.05537 -0.07812 0.37607 6 1PX 0.03872 -0.03593 0.04457 0.14874 -0.01592 7 1PY -0.02181 0.00522 0.00586 -0.00363 -0.12957 8 1PZ 0.02186 -0.02028 0.06492 -0.25224 -0.01163 9 3 C 1S -0.45095 -0.00576 -0.06970 0.07646 0.37522 10 1PX -0.03722 -0.03417 -0.04041 -0.14751 -0.01527 11 1PY -0.02005 -0.00350 -0.00052 0.00240 0.12965 12 1PZ -0.02058 -0.01788 -0.06194 0.25372 -0.01471 13 4 C 1S -0.22623 -0.02550 -0.07874 0.28548 -0.19375 14 1PX -0.02253 -0.01533 -0.01402 -0.02123 0.05274 15 1PY -0.16320 0.00503 -0.06153 0.19571 0.22161 16 1PZ 0.09608 -0.00652 0.01268 -0.01599 -0.23047 17 5 C 1S 0.06477 0.26464 -0.34714 -0.02743 -0.03308 18 1PX 0.03982 0.13107 0.04584 0.00976 0.05472 19 1PY -0.05133 0.21748 0.23050 0.01808 -0.05543 20 1PZ 0.00523 -0.11591 0.03253 -0.02098 0.04069 21 6 H 1S 0.05419 0.12361 -0.24147 -0.00066 -0.00412 22 7 C 1S -0.07772 0.26286 0.35137 0.02792 -0.02133 23 1PX -0.03507 0.13214 -0.04484 -0.01028 0.04946 24 1PY -0.04784 -0.22109 0.22726 0.01839 0.06399 25 1PZ -0.00134 -0.11072 -0.03948 0.01746 0.03717 26 8 H 1S -0.05977 0.12209 0.24402 0.00227 0.00468 27 9 H 1S -0.21775 -0.00264 -0.02521 0.03922 0.25264 28 10 H 1S 0.21831 -0.00539 0.01456 -0.04025 0.25271 29 11 C 1S -0.26147 -0.06232 -0.02395 -0.34812 -0.14631 30 1PX 0.05447 -0.03334 -0.00586 -0.02969 -0.15601 31 1PY -0.15201 0.01236 -0.01819 -0.18414 0.14722 32 1PZ -0.05690 -0.01043 -0.02497 0.04800 0.13152 33 12 H 1S -0.12560 -0.01354 0.00465 -0.21810 -0.09448 34 13 H 1S -0.12643 -0.04405 -0.02073 -0.19906 -0.10214 35 14 C 1S 0.26130 -0.06570 0.03014 0.34951 -0.14586 36 1PX -0.05788 -0.03353 0.01086 0.02793 -0.15934 37 1PY -0.15042 -0.00999 -0.01257 -0.18439 -0.14213 38 1PZ 0.05924 -0.01115 0.02211 -0.04484 0.13344 39 15 H 1S 0.12527 -0.01532 -0.00156 0.21892 -0.09540 40 16 H 1S 0.12663 -0.04609 0.02497 0.19976 -0.10088 41 17 O 1S -0.05162 -0.37003 0.10163 0.01734 0.03522 42 1PX 0.04008 -0.09389 -0.33327 -0.04808 -0.01038 43 1PY -0.01412 0.17214 0.07750 0.00902 -0.03019 44 1PZ -0.01729 0.06773 0.24900 0.02125 0.03851 45 18 O 1S 0.05005 -0.36589 -0.10786 -0.01640 0.03271 46 1PX -0.04967 -0.09627 0.33270 0.04629 0.00386 47 1PY -0.01681 -0.17195 0.06996 0.00840 0.03396 48 1PZ 0.02657 0.07338 -0.25251 -0.02313 0.02569 49 19 C 1S 0.01067 0.41891 0.00207 0.00006 0.01801 50 1PX -0.00157 -0.10132 -0.00149 -0.00058 -0.00857 51 1PY 0.04784 0.00347 -0.30960 -0.03952 -0.00673 52 1PZ 0.00123 0.08189 0.00312 -0.00060 0.02091 53 20 H 1S -0.10447 -0.00967 -0.04569 0.18477 -0.13727 54 21 H 1S 0.10444 -0.01147 0.05044 -0.18526 -0.13664 55 22 H 1S 0.00526 0.22770 0.00147 0.00043 0.01068 56 23 H 1S 0.00552 0.22515 0.00081 -0.00067 0.01710 11 12 13 14 15 O O O O O Eigenvalues -- -0.65985 -0.63336 -0.62439 -0.60186 -0.58604 1 1 C 1S -0.03989 0.01319 -0.03697 -0.22560 -0.01510 2 1PX 0.02884 -0.13904 0.03571 0.03409 0.07993 3 1PY 0.01465 -0.10569 0.17657 0.13049 -0.06370 4 1PZ -0.10916 0.19470 -0.19294 -0.14794 -0.04278 5 2 C 1S 0.00229 0.00047 -0.04373 0.23079 -0.00833 6 1PX 0.01968 -0.09852 -0.02371 -0.05443 0.06779 7 1PY 0.09180 -0.20688 0.25453 -0.16938 -0.02210 8 1PZ 0.02770 -0.04429 -0.05360 -0.13449 0.12702 9 3 C 1S 0.00499 -0.00410 -0.05176 -0.22937 -0.02033 10 1PX 0.01682 -0.09121 -0.02552 0.04797 0.07317 11 1PY -0.08862 0.20568 -0.26096 -0.16821 0.00775 12 1PZ 0.02653 -0.04109 -0.04329 0.13164 0.13210 13 4 C 1S -0.04176 0.02019 -0.02667 0.22626 -0.00167 14 1PX 0.02889 -0.13681 0.03141 -0.03405 0.07997 15 1PY -0.01760 0.11570 -0.17364 0.13099 0.06874 16 1PZ -0.10947 0.19635 -0.18650 0.14943 -0.03448 17 5 C 1S -0.05743 0.02840 0.05197 0.05568 0.03297 18 1PX -0.06474 0.05367 0.13257 0.11416 -0.20102 19 1PY 0.22608 -0.07672 -0.10239 -0.03467 -0.11675 20 1PZ 0.27293 0.12620 0.03522 -0.06498 0.05198 21 6 H 1S -0.25933 0.00182 0.07126 0.09954 -0.00885 22 7 C 1S -0.05715 0.02774 0.04963 -0.06195 0.03353 23 1PX -0.06424 0.05122 0.13174 -0.10937 -0.20145 24 1PY -0.22042 0.07938 0.10358 -0.04128 0.11692 25 1PZ 0.27765 0.12519 0.03267 0.06913 0.04915 26 8 H 1S -0.25874 0.00168 0.07166 -0.10709 -0.00954 27 9 H 1S -0.05929 0.14086 -0.19018 -0.23888 -0.01524 28 10 H 1S -0.06306 0.14520 -0.18174 0.23976 0.00206 29 11 C 1S 0.01030 0.01311 -0.00149 0.16661 0.00721 30 1PX 0.01656 0.04473 -0.14579 0.16874 0.29140 31 1PY -0.05003 0.08667 -0.13526 0.05916 -0.00653 32 1PZ 0.08374 -0.18297 0.04751 -0.09567 0.22812 33 12 H 1S -0.06763 0.13482 -0.04514 0.13353 -0.17702 34 13 H 1S 0.01721 0.02209 -0.11078 0.17770 0.22418 35 14 C 1S 0.01418 0.00996 -0.00755 -0.16655 -0.00195 36 1PX 0.01959 0.04004 -0.14868 -0.17967 0.28207 37 1PY 0.04969 -0.08971 0.14115 0.06413 0.00883 38 1PZ 0.08219 -0.18084 0.04695 0.08086 0.23449 39 15 H 1S -0.06521 0.13369 -0.05075 -0.12584 -0.18300 40 16 H 1S 0.02117 0.01672 -0.11605 -0.18613 0.21589 41 17 O 1S -0.17684 -0.00921 0.11036 -0.02909 -0.08790 42 1PX 0.16860 0.22840 0.11040 -0.12976 0.23463 43 1PY 0.27549 -0.06842 -0.21787 0.04956 -0.06504 44 1PZ 0.12410 0.19651 0.16688 0.09884 -0.17193 45 18 O 1S -0.17715 -0.00838 0.11099 0.02542 -0.08948 46 1PX 0.16900 0.23312 0.11239 0.11300 0.23308 47 1PY -0.27443 0.07317 0.22303 0.03032 0.05948 48 1PZ 0.12991 0.19030 0.16198 -0.10253 -0.17596 49 19 C 1S -0.08079 0.04585 0.04337 -0.00340 0.11500 50 1PX 0.34926 0.15834 -0.00086 0.00318 -0.23135 51 1PY 0.00001 0.00093 0.00225 -0.14604 0.00283 52 1PZ 0.01221 0.39340 0.35827 -0.01675 0.21991 53 20 H 1S -0.08585 0.18009 -0.17152 0.24362 -0.01290 54 21 H 1S -0.08424 0.17362 -0.18060 -0.24187 -0.02737 55 22 H 1S -0.26108 -0.13972 -0.03345 -0.00101 0.17871 56 23 H 1S -0.02414 0.28941 0.25571 -0.01413 0.19962 16 17 18 19 20 O O O O O Eigenvalues -- -0.57126 -0.55497 -0.52472 -0.49866 -0.49816 1 1 C 1S -0.09509 -0.00417 0.00494 -0.02309 0.05065 2 1PX 0.04605 0.05165 -0.07325 -0.02404 0.15382 3 1PY 0.04925 -0.06665 -0.28894 -0.13626 0.12635 4 1PZ -0.09027 0.03714 -0.24476 0.02390 -0.33715 5 2 C 1S 0.10838 -0.02066 -0.01757 0.05456 0.05961 6 1PX 0.04993 0.06262 -0.25324 0.09782 0.08714 7 1PY -0.06860 -0.03410 0.04899 0.24465 0.31985 8 1PZ -0.00461 0.07062 0.31326 -0.05436 0.13253 9 3 C 1S -0.10769 -0.02120 -0.01673 -0.03535 -0.07447 10 1PX -0.05159 0.06711 -0.25173 -0.03896 -0.12252 11 1PY -0.06489 0.03159 -0.03648 0.20148 0.35971 12 1PZ 0.01159 0.07164 0.31606 -0.14641 -0.00883 13 4 C 1S 0.09462 -0.00364 0.00234 -0.05395 0.00250 14 1PX -0.04456 0.05404 -0.06345 -0.14841 -0.04247 15 1PY 0.05811 0.06610 0.28624 0.16074 -0.09901 16 1PZ 0.08793 0.03684 -0.25071 0.31090 0.10058 17 5 C 1S -0.19871 0.05312 0.02159 0.07869 0.01461 18 1PX -0.17771 0.18005 0.06301 0.06676 -0.05089 19 1PY 0.11677 0.11022 0.06004 0.22340 -0.13321 20 1PZ 0.25270 -0.20970 0.03310 0.13749 -0.08938 21 6 H 1S -0.32472 0.12094 -0.02198 -0.13275 0.10374 22 7 C 1S 0.19867 0.04808 0.01811 0.02450 -0.07303 23 1PX 0.18604 0.17728 0.06136 0.07761 -0.03303 24 1PY 0.10805 -0.11674 -0.06004 -0.22572 0.12203 25 1PZ -0.26018 -0.19904 0.03318 0.15241 -0.07845 26 8 H 1S 0.32822 0.11163 -0.02348 -0.15688 0.06349 27 9 H 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-0.04683 -0.00754 0.00664 47 1PY -0.11843 0.06824 0.06229 0.22785 0.02036 48 1PZ 0.13115 0.25116 0.02676 0.04404 -0.00188 49 19 C 1S -0.00209 -0.08572 -0.02128 -0.04952 0.02841 50 1PX 0.00768 0.29006 -0.07435 -0.23126 0.13163 51 1PY 0.30969 -0.00505 -0.00338 -0.03366 -0.05731 52 1PZ -0.00670 0.06186 -0.05222 -0.00910 0.00856 53 20 H 1S 0.12732 0.02934 -0.01956 0.25442 0.03328 54 21 H 1S -0.12619 0.02891 -0.01534 0.05885 -0.26092 55 22 H 1S -0.00540 -0.26204 0.05451 0.15272 -0.08750 56 23 H 1S -0.00311 0.01329 -0.05539 -0.04996 0.03013 21 22 23 24 25 O O O O O Eigenvalues -- -0.49319 -0.48982 -0.46733 -0.45230 -0.44856 1 1 C 1S -0.01783 -0.00934 0.03200 0.03236 -0.03389 2 1PX -0.00116 -0.04090 -0.04789 0.24059 0.00388 3 1PY -0.24099 0.01185 0.00639 -0.17887 0.01532 4 1PZ 0.08496 0.03071 -0.05682 0.01442 -0.01535 5 2 C 1S 0.01346 -0.01546 0.02041 -0.00203 -0.04158 6 1PX 0.05370 -0.06394 -0.10101 0.20740 -0.02155 7 1PY 0.08046 -0.04922 0.18940 0.05587 -0.09842 8 1PZ 0.02707 -0.03015 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0.00875 -0.00461 0.03916 15 1PY -0.07329 -0.01831 0.05483 -0.12664 -0.09959 16 1PZ 0.29057 0.05390 -0.00355 -0.12824 -0.08799 17 5 C 1S 0.09152 -0.29037 0.15411 0.02368 0.03819 18 1PX -0.00117 -0.04322 0.09228 -0.00178 0.00229 19 1PY -0.07867 0.24624 -0.25532 -0.02686 -0.04122 20 1PZ -0.06489 0.22311 -0.34309 -0.06570 -0.02789 21 6 H 1S -0.14099 0.49733 -0.48573 -0.07596 -0.07370 22 7 C 1S 0.08925 -0.27695 -0.16765 -0.02517 0.03560 23 1PX 0.00124 -0.04339 -0.09717 0.00084 -0.00032 24 1PY 0.08018 -0.23925 -0.26072 -0.02680 0.03580 25 1PZ -0.06518 0.20722 0.35656 0.06592 -0.02471 26 8 H 1S -0.14087 0.47294 0.50880 0.07769 -0.06551 27 9 H 1S -0.03867 0.02833 -0.02286 0.20550 0.38727 28 10 H 1S -0.04267 0.02761 0.02152 -0.19860 0.41872 29 11 C 1S -0.03090 -0.05865 -0.04453 0.08542 -0.16152 30 1PX -0.13993 -0.07983 0.03864 -0.20244 -0.11478 31 1PY -0.00916 -0.02715 -0.01704 0.03597 -0.05605 32 1PZ -0.26632 -0.09355 0.06733 -0.24078 0.00099 33 12 H 1S -0.23846 -0.07594 0.08429 -0.32386 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0.05316 0.13421 -0.25966 16 1PZ -0.12036 0.07351 0.05560 -0.24779 -0.10299 17 5 C 1S -0.01421 -0.01854 0.01953 -0.00115 -0.01344 18 1PX -0.01426 0.00676 -0.00057 -0.00771 0.00432 19 1PY 0.01804 0.01393 -0.01864 0.01318 0.01143 20 1PZ 0.02751 0.01001 -0.02174 -0.00203 0.00241 21 6 H 1S 0.04683 0.03410 -0.04906 0.01437 0.02497 22 7 C 1S 0.01900 -0.01809 -0.01997 -0.00092 -0.01350 23 1PX 0.01467 0.00552 0.00030 0.00813 0.00308 24 1PY 0.02252 -0.01573 -0.01872 0.01111 -0.01359 25 1PZ -0.03129 0.01088 0.02264 0.00230 0.00362 26 8 H 1S -0.05545 0.03547 0.04997 -0.01036 0.02755 27 9 H 1S 0.22120 0.29615 0.06004 0.31046 -0.17818 28 10 H 1S -0.16152 0.30723 -0.05322 -0.32274 -0.12388 29 11 C 1S 0.06486 0.29333 0.37036 -0.08165 0.20229 30 1PX 0.21592 0.11261 0.17907 -0.06534 0.02537 31 1PY 0.00640 0.18347 0.09085 0.06814 0.10244 32 1PZ 0.26077 -0.08514 -0.13180 0.03684 -0.04667 33 12 H 1S 0.20343 -0.27005 -0.32505 0.04704 -0.16531 34 13 H 1S -0.29819 -0.28358 -0.36309 0.07214 -0.14644 35 14 C 1S 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52 1PZ 0.00041 53 20 H 1S -0.33207 54 21 H 1S 0.36390 55 22 H 1S -0.00018 56 23 H 1S -0.00085 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10626 2 1PX 0.00623 1.04461 3 1PY -0.04114 -0.00256 1.00442 4 1PZ 0.06185 -0.02552 -0.03265 1.02084 5 2 C 1S 0.28462 0.01874 -0.21588 -0.45340 1.12876 6 1PX -0.05215 0.57661 -0.01217 0.26546 -0.03486 7 1PY 0.23761 -0.07475 -0.05232 -0.35990 -0.04973 8 1PZ 0.42846 0.37732 -0.35799 -0.35719 -0.02616 9 3 C 1S 0.00205 -0.00627 -0.00180 0.00148 -0.04056 10 1PX -0.00736 -0.01635 -0.00661 0.00683 0.04219 11 1PY 0.00550 0.00238 0.00806 0.01896 0.03535 12 1PZ -0.00472 -0.01847 -0.02496 0.01289 0.02930 13 4 C 1S 0.29101 0.04391 0.48997 0.00822 0.00204 14 1PX 0.03368 0.55156 -0.00315 0.15134 -0.00656 15 1PY -0.49050 -0.02383 -0.64289 -0.01279 0.00171 16 1PZ 0.01468 0.15330 0.01865 0.15333 0.00114 17 5 C 1S -0.00090 0.00617 -0.00309 0.00274 0.03733 18 1PX -0.00570 0.01027 -0.00322 0.01325 0.10482 19 1PY 0.00032 -0.01649 0.00512 -0.00819 -0.03060 20 1PZ -0.00350 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1 C -0.176123 2 C -0.087981 3 C -0.094230 4 C -0.170677 5 C -0.002927 6 H 0.171894 7 C -0.005752 8 H 0.172702 9 H 0.129434 10 H 0.129099 11 C -0.260371 12 H 0.128398 13 H 0.140311 14 C -0.262234 15 H 0.128431 16 H 0.140562 17 O -0.408435 18 O -0.404549 19 C 0.203934 20 H 0.142535 21 H 0.143045 22 H 0.123392 23 H 0.119542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033077 2 C 0.041118 3 C 0.035204 4 C -0.028142 5 C 0.168967 7 C 0.166950 11 C 0.008338 14 C 0.006759 17 O -0.408435 18 O -0.404549 19 C 0.446868 APT charges: 1 1 C -0.176123 2 C -0.087981 3 C -0.094230 4 C -0.170677 5 C -0.002927 6 H 0.171894 7 C -0.005752 8 H 0.172702 9 H 0.129434 10 H 0.129099 11 C -0.260371 12 H 0.128398 13 H 0.140311 14 C -0.262234 15 H 0.128431 16 H 0.140562 17 O -0.408435 18 O -0.404549 19 C 0.203934 20 H 0.142535 21 H 0.143045 22 H 0.123392 23 H 0.119542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033077 2 C 0.041118 3 C 0.035204 4 C -0.028142 5 C 0.168967 7 C 0.166950 11 C 0.008338 14 C 0.006759 17 O -0.408435 18 O -0.404549 19 C 0.446868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9325 Y= -0.0048 Z= -1.0030 Tot= 1.3695 N-N= 3.779145636294D+02 E-N=-6.795843978948D+02 KE=-3.747899045287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186646 -1.026213 2 O -1.079563 -1.121809 3 O -1.073583 -0.874841 4 O -0.969657 -0.943077 5 O -0.955451 -0.992428 6 O -0.936864 -0.980180 7 O -0.872313 -0.806200 8 O -0.803738 -0.715944 9 O -0.786362 -0.821003 10 O -0.763359 -0.793443 11 O -0.659845 -0.610646 12 O -0.633355 -0.608758 13 O -0.624386 -0.602425 14 O -0.601856 -0.646680 15 O -0.586043 -0.553285 16 O -0.571263 -0.549632 17 O -0.554968 -0.513768 18 O -0.524723 -0.499820 19 O -0.498659 -0.505871 20 O -0.498160 -0.516986 21 O -0.493186 -0.487207 22 O -0.489819 -0.339111 23 O -0.467326 -0.402100 24 O -0.452302 -0.458042 25 O -0.448558 -0.414517 26 O -0.426961 -0.449768 27 O -0.422829 -0.443792 28 O -0.391750 -0.389292 29 O -0.305865 -0.370586 30 O -0.297063 -0.302071 31 V 0.008665 -0.293523 32 V 0.013171 -0.300091 33 V 0.063701 -0.191646 34 V 0.087182 -0.242931 35 V 0.087359 -0.155717 36 V 0.119942 -0.124419 37 V 0.142330 -0.216475 38 V 0.149202 -0.226493 39 V 0.166120 -0.184254 40 V 0.170663 -0.108989 41 V 0.173645 -0.212367 42 V 0.186510 -0.244353 43 V 0.187041 -0.193752 44 V 0.189527 -0.262784 45 V 0.190495 -0.248559 46 V 0.198389 -0.240024 47 V 0.203255 -0.261326 48 V 0.206529 -0.248025 49 V 0.214342 -0.259841 50 V 0.218883 -0.269208 51 V 0.220331 -0.252456 52 V 0.230039 -0.262702 53 V 0.232419 -0.262436 54 V 0.237143 -0.243745 55 V 0.239214 -0.245749 56 V 0.240957 -0.212738 Total kinetic energy from orbitals=-3.747899045287D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.411 0.072 84.361 4.903 -0.612 69.837 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 0.005591328 0.018581765 -0.017638552 2 6 -0.004798016 -0.006052679 0.013297494 3 6 -0.004588396 0.006251607 0.013272686 4 6 0.004517035 -0.018895761 -0.017744631 5 6 -0.014235735 -0.010375741 -0.012921118 6 1 -0.003087114 0.005794489 0.010697524 7 6 -0.014479332 0.010635800 -0.012973273 8 1 -0.003253148 -0.005729426 0.011024091 9 1 0.003477255 0.001736337 -0.004029969 10 1 0.003528591 -0.001447828 -0.004002227 11 6 0.013415437 0.008110697 0.003037442 12 1 0.000243800 0.000467359 -0.003806098 13 1 -0.004249903 -0.001536723 0.002198988 14 6 0.013411862 -0.008572640 0.002432474 15 1 0.000104043 -0.000385418 -0.003771154 16 1 -0.004316692 0.001551336 0.002238762 17 8 -0.004163174 0.025543955 -0.000308147 18 8 -0.004017230 -0.025404821 -0.000635474 19 6 0.023702211 -0.000426133 0.022152576 20 1 -0.001161878 -0.000073669 -0.000169274 21 1 -0.001289154 0.000128181 -0.000261863 22 1 0.000841657 0.000083940 -0.005225821 23 1 -0.005193449 0.000015372 0.003135564 ------------------------------------------------------------------- Cartesian Forces: Max 0.025543955 RMS 0.009519448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021371289 RMS 0.004590637 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 --- -0.10652 -0.00024 0.00143 0.00333 0.00472 Eigenvalues --- 0.01035 0.01137 0.01291 0.01701 0.01853 Eigenvalues --- 0.01889 0.02305 0.02392 0.02509 0.02942 Eigenvalues --- 0.02965 0.03147 0.03174 0.03499 0.03657 Eigenvalues --- 0.03790 0.04245 0.04373 0.04401 0.05638 Eigenvalues --- 0.05831 0.06434 0.06524 0.06833 0.06970 Eigenvalues --- 0.07629 0.08879 0.09085 0.09335 0.10124 Eigenvalues --- 0.10247 0.10427 0.11946 0.14236 0.19531 Eigenvalues --- 0.24268 0.24504 0.24548 0.25197 0.25697 Eigenvalues --- 0.25708 0.26063 0.26239 0.26525 0.26785 Eigenvalues --- 0.27024 0.27530 0.30962 0.31715 0.32950 Eigenvalues --- 0.33454 0.34592 0.34836 0.37970 0.42652 Eigenvalues --- 0.45450 0.53181 0.57612 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R1 R2 1 0.62501 0.60837 -0.15268 -0.14854 0.14659 R7 D58 D60 D63 D67 1 -0.14452 0.10553 -0.10426 -0.10088 0.09729 RFO step: Lambda0=8.520763947D-05 Lambda=-1.93476680D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03928490 RMS(Int)= 0.00199415 Iteration 2 RMS(Cart)= 0.00300215 RMS(Int)= 0.00053691 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00053690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65741 -0.01765 0.00000 -0.02454 -0.02406 2.63335 R2 2.63008 0.01270 0.00000 0.01353 0.01404 2.64412 R3 2.05511 -0.00061 0.00000 0.00063 0.00063 2.05575 R4 4.15740 -0.01423 0.00000 0.13450 0.13406 4.29146 R5 2.05797 -0.00092 0.00000 -0.00292 -0.00292 2.05505 R6 2.86987 -0.00650 0.00000 -0.01099 -0.01089 2.85897 R7 2.65399 -0.01779 0.00000 -0.00790 -0.00790 2.64609 R8 4.23609 -0.01430 0.00000 -0.22132 -0.22121 4.01488 R9 2.05760 -0.00120 0.00000 0.00279 0.00279 2.06039 R10 2.86797 -0.00670 0.00000 -0.00080 -0.00088 2.86709 R11 2.05543 -0.00050 0.00000 -0.00201 -0.00201 2.05342 R12 2.04913 -0.00449 0.00000 -0.01309 -0.01309 2.03604 R13 2.66776 0.00175 0.00000 -0.01127 -0.01152 2.65624 R14 2.62998 0.01211 0.00000 0.00054 0.00079 2.63077 R15 2.04803 -0.00482 0.00000 -0.00294 -0.00294 2.04509 R16 2.62425 0.01233 0.00000 0.02339 0.02330 2.64755 R17 2.07519 0.00339 0.00000 0.00453 0.00453 2.07972 R18 2.07608 0.00494 0.00000 0.00773 0.00773 2.08381 R19 2.94406 -0.00611 0.00000 -0.00890 -0.00888 2.93518 R20 2.07514 0.00334 0.00000 0.00565 0.00565 2.08079 R21 2.07558 0.00503 0.00000 0.00861 0.00861 2.08419 R22 2.68603 0.02137 0.00000 0.02478 0.02464 2.71066 R23 2.68873 0.02124 0.00000 0.01618 0.01589 2.70462 R24 2.07682 0.00219 0.00000 -0.00111 -0.00111 2.07571 R25 2.07336 0.00357 0.00000 0.00104 0.00104 2.07440 A1 2.05817 0.00003 0.00000 0.00435 0.00493 2.06311 A2 2.09916 -0.00030 0.00000 0.00432 0.00402 2.10318 A3 2.10263 0.00055 0.00000 -0.00647 -0.00681 2.09583 A4 1.75207 -0.00209 0.00000 -0.05137 -0.05103 1.70104 A5 2.06502 0.00088 0.00000 0.01683 0.01595 2.08097 A6 2.07372 0.00069 0.00000 0.01957 0.01751 2.09123 A7 1.75357 -0.00101 0.00000 0.00744 0.00767 1.76124 A8 1.68208 -0.00117 0.00000 -0.03702 -0.03666 1.64541 A9 2.01611 0.00070 0.00000 0.00671 0.00583 2.02194 A10 1.73657 -0.00210 0.00000 0.02127 0.02145 1.75802 A11 2.06822 0.00080 0.00000 -0.00102 -0.00060 2.06762 A12 2.08004 0.00076 0.00000 -0.00519 -0.00618 2.07386 A13 1.75938 -0.00090 0.00000 -0.02713 -0.02741 1.73197 A14 1.66767 -0.00125 0.00000 0.02361 0.02399 1.69166 A15 2.01915 0.00059 0.00000 -0.00297 -0.00275 2.01641 A16 2.06168 -0.00015 0.00000 -0.00245 -0.00232 2.05936 A17 2.10188 0.00053 0.00000 -0.00134 -0.00137 2.10050 A18 2.09784 -0.00013 0.00000 0.00400 0.00393 2.10176 A19 1.63369 -0.00311 0.00000 -0.06240 -0.06064 1.57305 A20 1.87660 0.00014 0.00000 -0.02171 -0.02182 1.85478 A21 1.86723 -0.00481 0.00000 -0.02145 -0.02116 1.84607 A22 2.15916 0.00343 0.00000 0.05556 0.05351 2.21267 A23 1.99320 -0.00219 0.00000 0.00628 0.00284 1.99604 A24 1.89171 0.00388 0.00000 0.01433 0.01325 1.90496 A25 1.85934 0.00045 0.00000 0.03209 0.03134 1.89068 A26 1.62386 -0.00323 0.00000 0.00707 0.00639 1.63025 A27 1.86908 -0.00480 0.00000 -0.03208 -0.03198 1.83709 A28 2.16883 0.00329 0.00000 0.01572 0.01537 2.18420 A29 1.89600 0.00370 0.00000 -0.00211 -0.00152 1.89447 A30 1.99769 -0.00217 0.00000 -0.02138 -0.02145 1.97625 A31 1.92098 0.00094 0.00000 0.00657 0.00664 1.92762 A32 1.89136 -0.00112 0.00000 -0.00496 -0.00506 1.88630 A33 1.96092 0.00136 0.00000 0.00205 0.00210 1.96302 A34 1.84218 0.00058 0.00000 0.00038 0.00039 1.84257 A35 1.93769 -0.00145 0.00000 -0.00450 -0.00448 1.93321 A36 1.90628 -0.00038 0.00000 0.00025 0.00018 1.90646 A37 1.96069 0.00123 0.00000 0.00438 0.00461 1.96530 A38 1.92144 0.00095 0.00000 0.00392 0.00375 1.92520 A39 1.88973 -0.00098 0.00000 -0.00282 -0.00279 1.88693 A40 1.93701 -0.00134 0.00000 -0.00431 -0.00428 1.93273 A41 1.90697 -0.00045 0.00000 -0.00026 -0.00045 1.90652 A42 1.84364 0.00053 0.00000 -0.00128 -0.00124 1.84240 A43 1.87402 -0.00185 0.00000 -0.00416 -0.00358 1.87045 A44 1.87358 -0.00181 0.00000 -0.00316 -0.00340 1.87018 A45 1.87710 -0.00376 0.00000 -0.00412 -0.00439 1.87271 A46 1.91200 0.00018 0.00000 -0.00709 -0.00706 1.90495 A47 1.92127 -0.00085 0.00000 -0.01114 -0.01114 1.91012 A48 1.91118 0.00027 0.00000 -0.00519 -0.00524 1.90594 A49 1.91845 -0.00080 0.00000 -0.00380 -0.00376 1.91469 A50 1.92326 0.00476 0.00000 0.03037 0.03038 1.95363 D1 -1.13032 -0.00118 0.00000 0.02639 0.02644 -1.10388 D2 -3.01490 0.00101 0.00000 0.04347 0.04384 -2.97106 D3 0.67222 -0.00362 0.00000 -0.04250 -0.04287 0.62935 D4 1.78255 0.00029 0.00000 0.03617 0.03624 1.81879 D5 -0.10204 0.00247 0.00000 0.05325 0.05364 -0.04839 D6 -2.69809 -0.00216 0.00000 -0.03272 -0.03307 -2.73116 D7 -0.00626 0.00005 0.00000 0.01758 0.01749 0.01123 D8 2.91302 0.00128 0.00000 0.01911 0.01917 2.93219 D9 -2.91865 -0.00130 0.00000 0.00630 0.00626 -2.91240 D10 0.00063 -0.00007 0.00000 0.00783 0.00793 0.00856 D11 -3.08171 0.00332 0.00000 0.04407 0.04497 -3.03673 D12 0.98338 0.00090 0.00000 0.01775 0.01800 1.00138 D13 -1.04556 -0.00125 0.00000 0.02268 0.02336 -1.02220 D14 -0.95902 0.00324 0.00000 0.04756 0.04793 -0.91109 D15 3.10607 0.00082 0.00000 0.02124 0.02096 3.12702 D16 1.07712 -0.00133 0.00000 0.02617 0.02632 1.10345 D17 1.09137 0.00344 0.00000 0.04633 0.04597 1.13734 D18 -1.12673 0.00102 0.00000 0.02002 0.01899 -1.10774 D19 3.12751 -0.00114 0.00000 0.02495 0.02436 -3.13131 D20 -0.64194 0.00293 0.00000 0.05912 0.05950 -0.58244 D21 -2.81017 0.00307 0.00000 0.05865 0.05890 -2.75127 D22 1.46552 0.00248 0.00000 0.05965 0.05994 1.52547 D23 1.20071 -0.00004 0.00000 -0.01814 -0.01818 1.18253 D24 -0.96753 0.00009 0.00000 -0.01861 -0.01877 -0.98629 D25 -2.97502 -0.00050 0.00000 -0.01761 -0.01773 -2.99275 D26 3.03037 -0.00163 0.00000 -0.02745 -0.02732 3.00305 D27 0.86213 -0.00149 0.00000 -0.02792 -0.02791 0.83423 D28 -1.14536 -0.00208 0.00000 -0.02692 -0.02687 -1.17222 D29 1.12214 0.00098 0.00000 0.03311 0.03346 1.15560 D30 -1.79768 -0.00034 0.00000 0.03228 0.03248 -1.76519 D31 3.00511 -0.00112 0.00000 0.01373 0.01396 3.01907 D32 0.08529 -0.00243 0.00000 0.01290 0.01298 0.09827 D33 -0.65588 0.00350 0.00000 -0.00616 -0.00613 -0.66201 D34 2.70749 0.00219 0.00000 -0.00699 -0.00711 2.70038 D35 -0.98734 -0.00102 0.00000 0.00981 0.01019 -0.97715 D36 3.07667 -0.00339 0.00000 -0.01950 -0.01939 3.05728 D37 1.03898 0.00115 0.00000 0.00760 0.00766 1.04663 D38 -3.11022 -0.00090 0.00000 0.01246 0.01274 -3.09748 D39 0.95380 -0.00327 0.00000 -0.01685 -0.01684 0.93695 D40 -1.08390 0.00127 0.00000 0.01024 0.01021 -1.07369 D41 1.12199 -0.00100 0.00000 0.01494 0.01535 1.13734 D42 -1.09718 -0.00336 0.00000 -0.01437 -0.01424 -1.11141 D43 -3.13487 0.00118 0.00000 0.01273 0.01281 -3.12206 D44 2.78472 -0.00306 0.00000 0.02691 0.02703 2.81175 D45 -1.49206 -0.00249 0.00000 0.02812 0.02822 -1.46384 D46 0.61579 -0.00287 0.00000 0.02638 0.02635 0.64214 D47 0.96728 -0.00004 0.00000 -0.01090 -0.01101 0.95627 D48 2.97369 0.00053 0.00000 -0.00970 -0.00983 2.96387 D49 -1.20164 0.00015 0.00000 -0.01144 -0.01170 -1.21334 D50 -0.86214 0.00149 0.00000 0.00815 0.00817 -0.85398 D51 1.14427 0.00207 0.00000 0.00936 0.00936 1.15362 D52 -3.03107 0.00169 0.00000 0.00761 0.00748 -3.02359 D53 0.00341 0.00000 0.00000 -0.02040 -0.02050 -0.01709 D54 1.84674 -0.00223 0.00000 0.02206 0.02191 1.86864 D55 -2.00478 0.00355 0.00000 0.00148 0.00151 -2.00327 D56 -1.86146 0.00215 0.00000 0.04928 0.05065 -1.81082 D57 -0.01814 -0.00007 0.00000 0.09173 0.09306 0.07491 D58 2.41352 0.00570 0.00000 0.07116 0.07266 2.48619 D59 2.01621 -0.00359 0.00000 -0.04945 -0.04982 1.96639 D60 -2.42366 -0.00581 0.00000 -0.00699 -0.00741 -2.43107 D61 0.00801 -0.00004 0.00000 -0.02757 -0.02780 -0.01979 D62 1.92290 0.00009 0.00000 -0.00537 -0.00571 1.91719 D63 -2.57860 -0.00697 0.00000 -0.08707 -0.08574 -2.66434 D64 -0.09599 0.00047 0.00000 0.02386 0.02403 -0.07195 D65 -1.91871 -0.00026 0.00000 0.00044 0.00106 -1.91765 D66 0.08315 -0.00037 0.00000 0.02034 0.02038 0.10353 D67 2.59149 0.00693 0.00000 0.01777 0.01808 2.60957 D68 0.01481 0.00002 0.00000 -0.05126 -0.05107 -0.03626 D69 2.17439 0.00117 0.00000 -0.04616 -0.04599 2.12840 D70 -2.08269 0.00078 0.00000 -0.05036 -0.05022 -2.13291 D71 -2.14484 -0.00112 0.00000 -0.05799 -0.05794 -2.20278 D72 0.01474 0.00003 0.00000 -0.05288 -0.05286 -0.03812 D73 2.04085 -0.00037 0.00000 -0.05708 -0.05709 1.98375 D74 2.11404 -0.00077 0.00000 -0.05601 -0.05596 2.05808 D75 -2.00956 0.00038 0.00000 -0.05091 -0.05088 -2.06044 D76 0.01654 -0.00002 0.00000 -0.05510 -0.05511 -0.03857 D77 0.14650 -0.00127 0.00000 -0.01212 -0.01199 0.13451 D78 2.22237 -0.00302 0.00000 -0.02469 -0.02462 2.19775 D79 -1.94335 0.00246 0.00000 0.00134 0.00138 -1.94197 D80 -0.14158 0.00120 0.00000 -0.00484 -0.00482 -0.14640 D81 -2.21797 0.00301 0.00000 0.00894 0.00899 -2.20899 D82 1.95007 -0.00254 0.00000 -0.02295 -0.02292 1.92715 Item Value Threshold Converged? Maximum Force 0.021371 0.000450 NO RMS Force 0.004591 0.000300 NO Maximum Displacement 0.179080 0.001800 NO RMS Displacement 0.041603 0.001200 NO Predicted change in Energy=-6.488106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792720 0.711704 1.472307 2 6 0 -1.083175 1.384471 0.287029 3 6 0 -1.005574 -1.328916 0.228026 4 6 0 -0.758740 -0.686877 1.447682 5 6 0 0.729190 0.695191 -0.895091 6 1 0 0.451815 1.348324 -1.705845 7 6 0 0.688542 -0.709844 -0.894728 8 1 0 0.430009 -1.325825 -1.746152 9 1 0 -0.867448 -2.408993 0.172003 10 1 0 -0.958154 2.463921 0.244748 11 6 0 -2.059757 -0.755458 -0.700269 12 1 0 -1.917661 -1.134073 -1.723815 13 1 0 -3.043199 -1.135975 -0.377760 14 6 0 -2.082217 0.797544 -0.685756 15 1 0 -1.912511 1.199391 -1.696774 16 1 0 -3.088159 1.143689 -0.394781 17 8 0 1.838458 1.120071 -0.169095 18 8 0 1.796957 -1.187515 -0.183313 19 6 0 2.457775 -0.050656 0.381729 20 1 0 -0.350471 -1.241060 2.288486 21 1 0 -0.402207 1.251572 2.332231 22 1 0 3.517227 -0.067788 0.092252 23 1 0 2.330512 -0.052665 1.472051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393508 0.000000 3 C 2.399515 2.715138 0.000000 4 C 1.399210 2.396426 1.400251 0.000000 5 C 2.814437 2.270943 2.892716 3.100424 0.000000 6 H 3.472003 2.515760 3.609911 3.943630 1.077424 7 C 3.133336 2.986920 2.124584 2.753550 1.405623 8 H 4.000633 3.710695 2.440960 3.467269 2.213214 9 H 3.381587 3.801335 1.090314 2.145894 3.650192 10 H 2.145817 1.087488 3.793170 3.378511 2.697178 11 C 2.911706 2.551033 1.517197 2.512178 3.149693 12 H 3.858442 3.329102 2.163226 3.406093 3.322470 13 H 3.449829 3.261332 2.134506 2.958492 4.225129 14 C 2.515434 1.512904 2.552644 2.916617 2.821047 15 H 3.396298 2.158130 3.304501 3.844060 2.806332 16 H 2.990262 2.131385 3.292237 3.488815 3.876031 17 O 3.127949 2.968821 3.774091 3.553092 1.392145 18 O 3.613107 3.889923 2.836084 3.072844 2.278450 19 C 3.512303 3.821896 3.694910 3.447753 2.274766 20 H 2.162179 3.381730 2.163880 1.086625 3.879420 21 H 1.087855 2.159684 3.383881 2.160353 3.464857 22 H 4.592145 4.828115 4.697297 4.528173 3.054526 23 H 3.215406 3.888817 3.782312 3.153775 2.954130 6 7 8 9 10 6 H 0.000000 7 C 2.224861 0.000000 8 H 2.674542 1.082217 0.000000 9 H 4.402750 2.538923 2.556554 0.000000 10 H 2.652807 3.752705 4.500317 4.874301 0.000000 11 C 3.427109 2.755548 2.760095 2.217349 3.531429 12 H 3.431769 2.767607 2.355594 2.514457 4.212060 13 H 4.488950 3.791403 3.737875 2.580059 4.206445 14 C 2.786622 3.161170 3.456070 3.534586 2.214987 15 H 2.369029 3.324746 3.444787 4.195822 2.505861 16 H 3.780501 4.236627 4.505797 4.227807 2.586297 17 O 2.082421 2.279789 3.233147 4.460109 3.130214 18 O 3.249306 1.401022 2.080899 2.952509 4.594220 19 C 3.215429 2.279047 3.204023 4.082015 4.243870 20 H 4.827344 3.390368 4.110309 2.472010 4.274696 21 H 4.128532 3.930669 4.895791 4.275836 2.477186 22 H 3.825608 3.063955 3.807007 4.971215 5.144106 23 H 3.948582 2.954588 3.948376 4.179635 4.319120 11 12 13 14 15 11 C 0.000000 12 H 1.100539 0.000000 13 H 1.102707 1.754623 0.000000 14 C 1.553233 2.199043 2.181019 0.000000 15 H 2.199123 2.333627 2.910703 1.101108 0.000000 16 H 2.181214 2.885237 2.280171 1.102906 1.755118 17 O 4.358421 4.648306 5.381808 3.967702 4.050909 18 O 3.915119 4.021739 4.844334 4.386445 4.663479 19 C 4.698463 4.975092 5.658220 4.740305 4.998219 20 H 3.477085 4.308838 3.790869 4.000121 4.927278 21 H 3.996461 4.943623 4.474290 3.483794 4.303094 22 H 5.674833 5.828642 6.663416 5.719079 5.855630 23 H 4.948469 5.424940 5.785510 4.985094 5.441722 16 17 18 19 20 16 H 0.000000 17 O 4.931841 0.000000 18 O 5.416972 2.308003 0.000000 19 C 5.725977 1.434420 1.431224 0.000000 20 H 4.514630 4.050439 3.274768 3.597086 0.000000 21 H 3.829174 3.360731 4.136839 3.698616 2.493552 22 H 6.733201 2.073059 2.071003 1.098421 4.599902 23 H 5.854769 2.076244 2.076727 1.097726 3.044095 21 22 23 21 H 0.000000 22 H 4.703209 0.000000 23 H 3.147809 1.819990 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 0.789242 -0.780047 1.439215 2 6 0 1.118960 -1.368571 0.219875 3 6 0 0.958217 1.339668 0.327492 4 6 0 0.712313 0.615699 1.500566 5 6 0 -0.695146 -0.661519 -0.949006 6 1 0 -0.384980 -1.254208 -1.793613 7 6 0 -0.698083 0.741343 -0.861008 8 1 0 -0.445453 1.416699 -1.668019 9 1 0 0.787571 2.416512 0.335976 10 1 0 1.028139 -2.446542 0.108706 11 6 0 2.044094 0.857073 -0.615831 12 1 0 1.906395 1.294362 -1.616333 13 1 0 3.010090 1.246031 -0.253166 14 6 0 2.114456 -0.692440 -0.697029 15 1 0 1.973159 -1.035350 -1.733796 16 1 0 3.125959 -1.025759 -0.410392 17 8 0 -1.801955 -1.163902 -0.270292 18 8 0 -1.831790 1.140283 -0.140995 19 6 0 -2.465826 -0.048895 0.340934 20 1 0 0.273929 1.103877 2.366739 21 1 0 0.402218 -1.383958 2.257098 22 1 0 -3.520631 -0.045496 0.034497 23 1 0 -2.355796 -0.111083 1.431359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9422379 1.0273162 0.9544924 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2036275912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999374 -0.031968 0.007845 -0.012937 Ang= -4.05 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) = 0.373779729443E-04 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0000 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 0.004404902 0.010964117 -0.010616621 2 6 -0.003497009 -0.003996456 0.008236211 3 6 -0.003452532 0.002655011 0.008268214 4 6 0.003942967 -0.010618818 -0.010426398 5 6 -0.008864390 -0.005631337 -0.009960900 6 1 -0.002395930 0.004679755 0.008059963 7 6 -0.009503895 0.006066398 -0.008789780 8 1 -0.002255030 -0.004475347 0.007428620 9 1 0.002161577 0.000959488 -0.003069430 10 1 0.002550199 -0.000857934 -0.003234224 11 6 0.008564949 0.005868650 0.001404008 12 1 -0.000091668 0.000318508 -0.002487309 13 1 -0.002700437 -0.001051434 0.001516276 14 6 0.009157214 -0.005616877 0.001257206 15 1 0.000014573 -0.000261414 -0.002451773 16 1 -0.002869311 0.000946046 0.001345417 17 8 -0.002711457 0.016602810 0.000215431 18 8 -0.002565625 -0.016137521 -0.000315512 19 6 0.015502159 -0.000537539 0.015637601 20 1 -0.000940173 -0.000013164 0.000013673 21 1 -0.001016709 -0.000000167 -0.000031259 22 1 0.000363228 0.000041164 -0.003815148 23 1 -0.003797602 0.000096059 0.001815736 ------------------------------------------------------------------- Cartesian Forces: Max 0.016602810 RMS 0.006165141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013971675 RMS 0.002978155 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 --- -0.10623 0.00006 0.00153 0.00334 0.00472 Eigenvalues --- 0.01035 0.01144 0.01292 0.01704 0.01856 Eigenvalues --- 0.01889 0.02307 0.02386 0.02534 0.02945 Eigenvalues --- 0.02965 0.03157 0.03172 0.03506 0.03652 Eigenvalues --- 0.03801 0.04248 0.04366 0.04399 0.05644 Eigenvalues --- 0.05827 0.06434 0.06523 0.06834 0.06969 Eigenvalues --- 0.07620 0.08878 0.09083 0.09335 0.10120 Eigenvalues --- 0.10251 0.10424 0.11936 0.14227 0.19541 Eigenvalues --- 0.24266 0.24502 0.24547 0.25197 0.25697 Eigenvalues --- 0.25708 0.26063 0.26241 0.26529 0.26784 Eigenvalues --- 0.27024 0.27530 0.30959 0.31713 0.32973 Eigenvalues --- 0.33448 0.34592 0.34845 0.38018 0.42672 Eigenvalues --- 0.45445 0.53166 0.57625 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 0.62030 0.61585 -0.15244 0.14709 -0.14654 R7 D58 D60 D67 D63 1 -0.14461 0.10577 -0.10549 0.09713 -0.09468 RFO step: Lambda0=8.604143330D-05 Lambda=-1.05474823D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05616248 RMS(Int)= 0.00151244 Iteration 2 RMS(Cart)= 0.00156024 RMS(Int)= 0.00080360 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00080360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.01005 0.00000 -0.02237 -0.02240 2.61095 R2 2.64412 0.00739 0.00000 0.02091 0.02103 2.66516 R3 2.05575 -0.00039 0.00000 -0.00180 -0.00180 2.05395 R4 4.29146 -0.01024 0.00000 -0.10501 -0.10497 4.18650 R5 2.05505 -0.00043 0.00000 0.00126 0.00126 2.05631 R6 2.85897 -0.00378 0.00000 -0.00860 -0.00870 2.85027 R7 2.64609 -0.01005 0.00000 -0.02560 -0.02546 2.62063 R8 4.01488 -0.00931 0.00000 -0.04221 -0.04224 3.97265 R9 2.06039 -0.00052 0.00000 0.00012 0.00012 2.06052 R10 2.86709 -0.00384 0.00000 -0.01035 -0.01035 2.85673 R11 2.05342 -0.00034 0.00000 -0.00132 -0.00132 2.05210 R12 2.03604 -0.00261 0.00000 -0.01262 -0.01262 2.02342 R13 2.65624 0.00240 0.00000 -0.01730 -0.01674 2.63950 R14 2.63077 0.00788 0.00000 0.02367 0.02382 2.65459 R15 2.04509 -0.00276 0.00000 -0.01466 -0.01466 2.03044 R16 2.64755 0.00817 0.00000 0.02159 0.02180 2.66935 R17 2.07972 0.00219 0.00000 0.00899 0.00899 2.08870 R18 2.08381 0.00321 0.00000 0.01463 0.01463 2.09844 R19 2.93518 -0.00383 0.00000 -0.01788 -0.01801 2.91717 R20 2.08079 0.00216 0.00000 0.00871 0.00871 2.08950 R21 2.08419 0.00327 0.00000 0.01472 0.01472 2.09892 R22 2.71066 0.01397 0.00000 0.03491 0.03446 2.74512 R23 2.70462 0.01391 0.00000 0.03496 0.03455 2.73917 R24 2.07571 0.00136 0.00000 -0.00221 -0.00221 2.07350 R25 2.07440 0.00224 0.00000 0.00102 0.00102 2.07542 A1 2.06311 0.00010 0.00000 0.00322 0.00300 2.06611 A2 2.10318 -0.00013 0.00000 0.00663 0.00666 2.10984 A3 2.09583 0.00024 0.00000 -0.00593 -0.00597 2.08986 A4 1.70104 -0.00143 0.00000 -0.02861 -0.02859 1.67245 A5 2.08097 0.00055 0.00000 0.01509 0.01433 2.09529 A6 2.09123 0.00042 0.00000 0.01254 0.01192 2.10314 A7 1.76124 -0.00082 0.00000 -0.02358 -0.02343 1.73781 A8 1.64541 -0.00079 0.00000 -0.00670 -0.00644 1.63897 A9 2.02194 0.00039 0.00000 -0.00132 -0.00195 2.02000 A10 1.75802 -0.00151 0.00000 -0.03999 -0.03984 1.71818 A11 2.06762 0.00058 0.00000 0.01876 0.01783 2.08545 A12 2.07386 0.00056 0.00000 0.01648 0.01559 2.08945 A13 1.73197 -0.00055 0.00000 -0.01224 -0.01196 1.72002 A14 1.69166 -0.00090 0.00000 -0.01607 -0.01588 1.67579 A15 2.01641 0.00041 0.00000 0.00059 -0.00026 2.01614 A16 2.05936 -0.00012 0.00000 0.00170 0.00167 2.06103 A17 2.10050 0.00027 0.00000 -0.00658 -0.00668 2.09383 A18 2.10176 0.00004 0.00000 0.00814 0.00811 2.10987 A19 1.57305 -0.00239 0.00000 -0.05440 -0.05462 1.51843 A20 1.85478 0.00020 0.00000 0.01302 0.01296 1.86774 A21 1.84607 -0.00332 0.00000 -0.06291 -0.06327 1.78280 A22 2.21267 0.00266 0.00000 0.08007 0.07944 2.29210 A23 1.99604 -0.00186 0.00000 -0.02656 -0.03159 1.96445 A24 1.90496 0.00229 0.00000 0.00743 0.00702 1.91198 A25 1.89068 0.00013 0.00000 0.00537 0.00545 1.89613 A26 1.63025 -0.00231 0.00000 -0.06210 -0.06186 1.56839 A27 1.83709 -0.00315 0.00000 -0.05820 -0.05866 1.77844 A28 2.18420 0.00265 0.00000 0.08461 0.08376 2.26796 A29 1.89447 0.00224 0.00000 0.01019 0.00951 1.90398 A30 1.97625 -0.00150 0.00000 -0.01848 -0.02395 1.95229 A31 1.92762 0.00071 0.00000 0.01037 0.01034 1.93796 A32 1.88630 -0.00073 0.00000 -0.00803 -0.00798 1.87832 A33 1.96302 0.00086 0.00000 0.00673 0.00676 1.96978 A34 1.84257 0.00034 0.00000 -0.00208 -0.00207 1.84051 A35 1.93321 -0.00095 0.00000 -0.00800 -0.00800 1.92522 A36 1.90646 -0.00027 0.00000 0.00029 0.00022 1.90668 A37 1.96530 0.00089 0.00000 0.00656 0.00646 1.97176 A38 1.92520 0.00065 0.00000 0.00997 0.01004 1.93524 A39 1.88693 -0.00066 0.00000 -0.00682 -0.00681 1.88012 A40 1.93273 -0.00086 0.00000 -0.00708 -0.00706 1.92567 A41 1.90652 -0.00039 0.00000 -0.00070 -0.00072 1.90581 A42 1.84240 0.00032 0.00000 -0.00267 -0.00268 1.83972 A43 1.87045 -0.00108 0.00000 -0.00372 -0.00303 1.86741 A44 1.87018 -0.00115 0.00000 -0.00452 -0.00369 1.86649 A45 1.87271 -0.00221 0.00000 -0.00928 -0.00981 1.86291 A46 1.90495 -0.00010 0.00000 -0.01468 -0.01514 1.88981 A47 1.91012 -0.00072 0.00000 -0.01424 -0.01407 1.89606 A48 1.90594 -0.00003 0.00000 -0.01466 -0.01513 1.89080 A49 1.91469 -0.00069 0.00000 -0.01399 -0.01381 1.90088 A50 1.95363 0.00352 0.00000 0.06380 0.06385 2.01748 D1 -1.10388 -0.00094 0.00000 -0.01867 -0.01852 -1.12241 D2 -2.97106 0.00075 0.00000 0.02256 0.02305 -2.94801 D3 0.62935 -0.00264 0.00000 -0.04092 -0.04094 0.58841 D4 1.81879 0.00020 0.00000 0.00060 0.00063 1.81942 D5 -0.04839 0.00189 0.00000 0.04182 0.04220 -0.00619 D6 -2.73116 -0.00150 0.00000 -0.02166 -0.02179 -2.75295 D7 0.01123 0.00010 0.00000 0.00054 0.00058 0.01181 D8 2.93219 0.00102 0.00000 0.01809 0.01783 2.95002 D9 -2.91240 -0.00098 0.00000 -0.02026 -0.01997 -2.93237 D10 0.00856 -0.00007 0.00000 -0.00272 -0.00272 0.00584 D11 -3.03673 0.00265 0.00000 0.07743 0.07651 -2.96022 D12 1.00138 0.00066 0.00000 0.00926 0.00915 1.01052 D13 -1.02220 -0.00051 0.00000 0.02393 0.02431 -0.99789 D14 -0.91109 0.00257 0.00000 0.07808 0.07752 -0.83356 D15 3.12702 0.00058 0.00000 0.00991 0.01016 3.13718 D16 1.10345 -0.00059 0.00000 0.02458 0.02532 1.12876 D17 1.13734 0.00262 0.00000 0.07066 0.06992 1.20726 D18 -1.10774 0.00062 0.00000 0.00249 0.00255 -1.10518 D19 -3.13131 -0.00054 0.00000 0.01716 0.01771 -3.11360 D20 -0.58244 0.00217 0.00000 0.03470 0.03482 -0.54762 D21 -2.75127 0.00216 0.00000 0.03162 0.03162 -2.71965 D22 1.52547 0.00180 0.00000 0.03331 0.03333 1.55880 D23 1.18253 0.00011 0.00000 -0.00037 -0.00041 1.18212 D24 -0.98629 0.00009 0.00000 -0.00345 -0.00361 -0.98991 D25 -2.99275 -0.00026 0.00000 -0.00175 -0.00190 -2.99465 D26 3.00305 -0.00115 0.00000 -0.03074 -0.03049 2.97256 D27 0.83423 -0.00116 0.00000 -0.03382 -0.03369 0.80054 D28 -1.17222 -0.00152 0.00000 -0.03212 -0.03198 -1.20420 D29 1.15560 0.00062 0.00000 0.00259 0.00234 1.15794 D30 -1.76519 -0.00033 0.00000 -0.01303 -0.01312 -1.77831 D31 3.01907 -0.00077 0.00000 -0.03017 -0.03081 2.98826 D32 0.09827 -0.00172 0.00000 -0.04579 -0.04627 0.05200 D33 -0.66201 0.00242 0.00000 0.04079 0.04093 -0.62108 D34 2.70038 0.00148 0.00000 0.02517 0.02547 2.72585 D35 -0.97715 -0.00063 0.00000 -0.01052 -0.01072 -0.98787 D36 3.05728 -0.00252 0.00000 -0.07671 -0.07614 2.98114 D37 1.04663 0.00043 0.00000 -0.02546 -0.02607 1.02056 D38 -3.09748 -0.00061 0.00000 -0.01426 -0.01455 -3.11202 D39 0.93695 -0.00250 0.00000 -0.08045 -0.07997 0.85698 D40 -1.07369 0.00046 0.00000 -0.02920 -0.02990 -1.10359 D41 1.13734 -0.00069 0.00000 -0.00821 -0.00807 1.12927 D42 -1.11141 -0.00258 0.00000 -0.07441 -0.07350 -1.18491 D43 -3.12206 0.00037 0.00000 -0.02315 -0.02342 3.13770 D44 2.81175 -0.00210 0.00000 -0.03715 -0.03725 2.77450 D45 -1.46384 -0.00173 0.00000 -0.03862 -0.03875 -1.50259 D46 0.64214 -0.00203 0.00000 -0.03946 -0.03968 0.60246 D47 0.95627 0.00005 0.00000 0.01497 0.01518 0.97145 D48 2.96387 0.00042 0.00000 0.01350 0.01367 2.97754 D49 -1.21334 0.00013 0.00000 0.01266 0.01275 -1.20059 D50 -0.85398 0.00105 0.00000 0.03709 0.03696 -0.81701 D51 1.15362 0.00142 0.00000 0.03562 0.03546 1.18908 D52 -3.02359 0.00112 0.00000 0.03478 0.03454 -2.98905 D53 -0.01709 -0.00002 0.00000 0.00216 0.00215 -0.01494 D54 1.86864 -0.00150 0.00000 -0.02840 -0.02984 1.83881 D55 -2.00327 0.00246 0.00000 0.06240 0.06320 -1.94007 D56 -1.81082 0.00176 0.00000 0.02633 0.02761 -1.78321 D57 0.07491 0.00027 0.00000 -0.00423 -0.00438 0.07054 D58 2.48619 0.00423 0.00000 0.08657 0.08866 2.57484 D59 1.96639 -0.00268 0.00000 -0.06062 -0.06132 1.90507 D60 -2.43107 -0.00416 0.00000 -0.09118 -0.09331 -2.52438 D61 -0.01979 -0.00020 0.00000 -0.00038 -0.00027 -0.02007 D62 1.91719 0.00004 0.00000 -0.01302 -0.01359 1.90361 D63 -2.66434 -0.00499 0.00000 -0.11583 -0.11302 -2.77736 D64 -0.07195 0.00042 0.00000 0.00028 -0.00025 -0.07220 D65 -1.91765 0.00024 0.00000 0.01862 0.01910 -1.89856 D66 0.10353 -0.00015 0.00000 0.00019 0.00058 0.10411 D67 2.60957 0.00496 0.00000 0.12477 0.12230 2.73187 D68 -0.03626 0.00001 0.00000 0.00448 0.00440 -0.03187 D69 2.12840 0.00086 0.00000 0.01701 0.01697 2.14537 D70 -2.13291 0.00053 0.00000 0.00932 0.00932 -2.12359 D71 -2.20278 -0.00083 0.00000 -0.00803 -0.00808 -2.21086 D72 -0.03812 0.00002 0.00000 0.00451 0.00450 -0.03362 D73 1.98375 -0.00031 0.00000 -0.00318 -0.00316 1.98059 D74 2.05808 -0.00054 0.00000 -0.00110 -0.00117 2.05691 D75 -2.06044 0.00031 0.00000 0.01143 0.01141 -2.04904 D76 -0.03857 -0.00002 0.00000 0.00374 0.00375 -0.03482 D77 0.13451 -0.00081 0.00000 -0.00137 -0.00063 0.13388 D78 2.19775 -0.00214 0.00000 -0.03191 -0.03159 2.16615 D79 -1.94197 0.00169 0.00000 0.02855 0.02864 -1.91333 D80 -0.14640 0.00075 0.00000 0.00146 0.00075 -0.14564 D81 -2.20899 0.00213 0.00000 0.03203 0.03174 -2.17725 D82 1.92715 -0.00177 0.00000 -0.02870 -0.02877 1.89838 Item Value Threshold Converged? Maximum Force 0.013972 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.290180 0.001800 NO RMS Displacement 0.056728 0.001200 NO Predicted change in Energy=-6.194257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702987 0.712067 1.425737 2 6 0 -1.049287 1.380774 0.267341 3 6 0 -0.991448 -1.338132 0.214364 4 6 0 -0.679088 -0.697906 1.404195 5 6 0 0.692202 0.694435 -0.917625 6 1 0 0.399382 1.410476 -1.657925 7 6 0 0.659380 -0.701939 -0.921159 8 1 0 0.380516 -1.383450 -1.703621 9 1 0 -0.841779 -2.414799 0.128840 10 1 0 -0.904375 2.456821 0.195244 11 6 0 -2.045806 -0.752790 -0.697224 12 1 0 -1.928622 -1.126604 -1.730765 13 1 0 -3.032614 -1.130757 -0.355982 14 6 0 -2.059967 0.790790 -0.684190 15 1 0 -1.915224 1.184989 -1.707059 16 1 0 -3.065401 1.144125 -0.371288 17 8 0 1.773405 1.137207 -0.137704 18 8 0 1.743188 -1.191452 -0.158891 19 6 0 2.385373 -0.042653 0.448499 20 1 0 -0.243101 -1.245767 2.234253 21 1 0 -0.279066 1.245632 2.272471 22 1 0 3.446859 -0.053721 0.170858 23 1 0 2.176955 -0.047113 1.526798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381656 0.000000 3 C 2.398739 2.720037 0.000000 4 C 1.410340 2.397998 1.386779 0.000000 5 C 2.727307 2.215398 2.871830 3.034781 0.000000 6 H 3.348426 2.409600 3.604819 3.871039 1.070748 7 C 3.059963 2.944446 2.102234 2.683055 1.396764 8 H 3.918934 3.683742 2.358602 3.354288 2.243333 9 H 3.387992 3.803763 1.090378 2.144929 3.621536 10 H 2.144490 1.088152 3.796000 3.385944 2.625555 11 C 2.907909 2.544706 1.511718 2.507368 3.104791 12 H 3.853102 3.324545 2.169462 3.401924 3.293342 13 H 3.463768 3.260353 2.129474 2.970635 4.185812 14 C 2.509857 1.508299 2.545868 2.912798 2.763731 15 H 3.392283 2.164817 3.303236 3.840993 2.768125 16 H 2.999496 2.128043 3.287229 3.498558 3.823648 17 O 2.959325 2.861988 3.727689 3.429258 1.404750 18 O 3.481120 3.820463 2.763886 2.924764 2.288410 19 C 3.326043 3.722345 3.624362 3.276222 2.297046 20 H 2.167558 3.378964 2.156039 1.085925 3.817527 21 H 1.086904 2.152220 3.379221 2.165932 3.379924 22 H 4.402541 4.720425 4.620625 4.354254 3.054942 23 H 2.980039 3.746162 3.664423 2.931816 2.954588 6 7 8 9 10 6 H 0.000000 7 C 2.252269 0.000000 8 H 2.794363 1.074462 0.000000 9 H 4.400651 2.507960 2.432200 0.000000 10 H 2.495767 3.697221 4.472618 4.872474 0.000000 11 C 3.403176 2.714915 2.701408 2.212315 3.521500 12 H 3.444079 2.744732 2.323537 2.509741 4.195179 13 H 4.464472 3.759538 3.678239 2.585261 4.207608 14 C 2.716720 3.111148 3.423816 3.524315 2.210080 15 H 2.326082 3.287357 3.444896 4.181062 2.501625 16 H 3.705550 4.193364 4.476392 4.226176 2.591170 17 O 2.067290 2.288517 3.278101 4.418934 3.003788 18 O 3.289824 1.412557 2.068799 2.874268 4.521603 19 C 3.239254 2.299929 3.232461 4.017931 4.139318 20 H 4.755782 3.326687 3.989324 2.481495 4.278318 21 H 3.991926 3.856551 4.812112 4.279083 2.484524 22 H 3.843883 3.063124 3.832011 4.895801 5.023610 23 H 3.927695 2.953698 3.930471 4.083256 4.187758 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 H 1.110448 1.763191 0.000000 14 C 1.543700 2.188372 2.178556 0.000000 15 H 2.189019 2.311754 2.904591 1.105715 0.000000 16 H 2.178094 2.880391 2.275170 1.110698 1.763196 17 O 4.297851 4.622519 5.318752 3.887594 4.008882 18 O 3.852104 3.994644 4.780252 4.320788 4.629068 19 C 4.631665 4.953251 5.584420 4.662473 4.964742 20 H 3.476540 4.310052 3.808403 3.995732 4.923262 21 H 3.991761 4.937047 4.487540 3.481427 4.303179 22 H 5.604608 5.801986 6.589472 5.636439 5.814886 23 H 4.824518 5.350961 5.644357 4.852016 5.359276 16 17 18 19 20 16 H 0.000000 17 O 4.844445 0.000000 18 O 5.350006 2.328951 0.000000 19 C 5.638389 1.452656 1.449505 0.000000 20 H 4.523915 3.920592 3.110536 3.397834 0.000000 21 H 3.842321 3.167544 3.992545 3.476462 2.491952 22 H 6.643666 2.077010 2.075009 1.097251 4.392537 23 H 5.701235 2.082314 2.083079 1.098266 2.791763 21 22 23 21 H 0.000000 22 H 4.470751 0.000000 23 H 2.873893 1.857761 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 0.641505 -0.768378 1.425324 2 6 0 1.064509 -1.369289 0.255303 3 6 0 0.938631 1.346708 0.333502 4 6 0 0.582007 0.639929 1.472114 5 6 0 -0.630727 -0.664878 -0.984845 6 1 0 -0.281483 -1.335466 -1.743029 7 6 0 -0.634175 0.730270 -0.917765 8 1 0 -0.333115 1.456864 -1.649811 9 1 0 0.765568 2.422517 0.293385 10 1 0 0.951614 -2.443410 0.122658 11 6 0 2.053581 0.833143 -0.548784 12 1 0 1.980251 1.255941 -1.567381 13 1 0 3.011251 1.216389 -0.137586 14 6 0 2.107280 -0.708361 -0.611164 15 1 0 2.025904 -1.053566 -1.658454 16 1 0 3.104072 -1.053407 -0.263314 17 8 0 -1.738873 -1.171791 -0.286008 18 8 0 -1.768312 1.155023 -0.190692 19 6 0 -2.410859 -0.037791 0.324472 20 1 0 0.089582 1.134698 2.303952 21 1 0 0.188454 -1.353913 2.221097 22 1 0 -3.456509 -0.037578 -0.008056 23 1 0 -2.258621 -0.083031 1.411194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532851 1.0764167 0.9895415 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8804540520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.006115 0.017227 0.002943 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.595719569782E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-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 0.001555124 0.001300478 -0.000044972 2 6 -0.002817753 0.000580467 0.001870044 3 6 -0.003856088 -0.001417559 0.002525200 4 6 0.000780539 -0.001146159 0.000362779 5 6 0.001513562 -0.001716343 -0.003469326 6 1 -0.001206554 0.001742365 0.001623716 7 6 0.001585088 0.001910574 -0.003475094 8 1 -0.000641889 -0.001541314 0.001129547 9 1 0.000523720 0.000055052 -0.001184406 10 1 0.000713022 -0.000091935 -0.001278694 11 6 0.000723321 0.000609127 -0.000313293 12 1 -0.000169151 -0.000092569 -0.000162851 13 1 -0.000213891 -0.000060567 0.000109779 14 6 0.001016521 -0.000539598 -0.000471189 15 1 -0.000176050 0.000041035 -0.000187300 16 1 -0.000195111 0.000114535 0.000095121 17 8 -0.000254924 0.001742551 0.000405029 18 8 0.000193305 -0.001480619 -0.000084550 19 6 0.002164270 -0.000037497 0.002903349 20 1 -0.000324150 -0.000053454 0.000193588 21 1 -0.000271427 0.000045250 0.000174038 22 1 -0.000037631 0.000009402 -0.000722773 23 1 -0.000603852 0.000026778 0.000002256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856088 RMS 0.001286952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530782 RMS 0.000476800 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 --- -0.10640 -0.00013 0.00144 0.00333 0.00477 Eigenvalues --- 0.01033 0.01119 0.01289 0.01705 0.01882 Eigenvalues --- 0.01968 0.02309 0.02364 0.02538 0.02942 Eigenvalues --- 0.02964 0.03151 0.03190 0.03455 0.03636 Eigenvalues --- 0.03792 0.04350 0.04390 0.04589 0.05763 Eigenvalues --- 0.05801 0.06433 0.06521 0.06843 0.06968 Eigenvalues --- 0.07603 0.08875 0.09081 0.09332 0.10112 Eigenvalues --- 0.10266 0.10417 0.11902 0.14219 0.19539 Eigenvalues --- 0.24258 0.24502 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26062 0.26246 0.26535 0.26782 Eigenvalues --- 0.27022 0.27528 0.30958 0.31710 0.32982 Eigenvalues --- 0.33447 0.34588 0.34832 0.37993 0.42704 Eigenvalues --- 0.45434 0.53110 0.57693 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 0.61389 0.60099 -0.15456 0.14896 -0.14557 R7 D60 D58 D67 D63 1 -0.14391 -0.12110 0.12033 0.10741 -0.10263 RFO step: Lambda0=9.300977563D-05 Lambda=-1.10612264D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.03556806 RMS(Int)= 0.00112644 Iteration 2 RMS(Cart)= 0.00148039 RMS(Int)= 0.00039231 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00039231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 0.00043 0.00000 0.01150 0.01178 2.62273 R2 2.66516 0.00132 0.00000 -0.00227 -0.00165 2.66350 R3 2.05395 0.00005 0.00000 -0.00192 -0.00192 2.05203 R4 4.18650 0.00074 0.00000 -0.21106 -0.21119 3.97530 R5 2.05631 0.00009 0.00000 0.00321 0.00321 2.05952 R6 2.85027 0.00013 0.00000 0.00554 0.00560 2.85588 R7 2.62063 0.00062 0.00000 -0.00507 -0.00476 2.61587 R8 3.97265 0.00253 0.00000 0.17726 0.17692 4.14957 R9 2.06052 0.00011 0.00000 -0.00386 -0.00386 2.05665 R10 2.85673 0.00014 0.00000 -0.00584 -0.00579 2.85095 R11 2.05210 0.00004 0.00000 0.00117 0.00117 2.05327 R12 2.02342 0.00037 0.00000 0.00617 0.00617 2.02959 R13 2.63950 0.00069 0.00000 0.00163 0.00113 2.64063 R14 2.65459 0.00136 0.00000 0.01454 0.01458 2.66917 R15 2.03044 0.00032 0.00000 -0.00596 -0.00596 2.02448 R16 2.66935 0.00144 0.00000 -0.00986 -0.00974 2.65960 R17 2.08870 0.00017 0.00000 0.00080 0.00080 2.08951 R18 2.09844 0.00024 0.00000 0.00112 0.00112 2.09956 R19 2.91717 0.00006 0.00000 -0.00114 -0.00099 2.91618 R20 2.08950 0.00016 0.00000 -0.00043 -0.00043 2.08907 R21 2.09892 0.00024 0.00000 0.00015 0.00015 2.09907 R22 2.74512 0.00165 0.00000 -0.00324 -0.00345 2.74167 R23 2.73917 0.00174 0.00000 0.00661 0.00642 2.74558 R24 2.07350 0.00015 0.00000 -0.00007 -0.00007 2.07344 R25 2.07542 0.00012 0.00000 -0.00039 -0.00039 2.07503 A1 2.06611 -0.00013 0.00000 -0.00630 -0.00581 2.06030 A2 2.10984 0.00009 0.00000 0.00035 0.00009 2.10993 A3 2.08986 0.00008 0.00000 0.00593 0.00573 2.09559 A4 1.67245 0.00028 0.00000 0.04221 0.04254 1.71500 A5 2.09529 0.00011 0.00000 -0.00438 -0.00422 2.09107 A6 2.10314 0.00014 0.00000 -0.01032 -0.01206 2.09108 A7 1.73781 -0.00056 0.00000 -0.02748 -0.02769 1.71012 A8 1.63897 -0.00027 0.00000 0.03417 0.03455 1.67352 A9 2.02000 -0.00005 0.00000 -0.00439 -0.00437 2.01563 A10 1.71818 0.00006 0.00000 -0.03711 -0.03687 1.68131 A11 2.08545 0.00012 0.00000 0.01176 0.01153 2.09698 A12 2.08945 0.00015 0.00000 0.01234 0.01081 2.10026 A13 1.72002 -0.00016 0.00000 0.00923 0.00912 1.72914 A14 1.67579 -0.00044 0.00000 -0.03152 -0.03113 1.64466 A15 2.01614 -0.00003 0.00000 0.00299 0.00263 2.01877 A16 2.06103 -0.00020 0.00000 0.00230 0.00281 2.06384 A17 2.09383 0.00007 0.00000 -0.00107 -0.00133 2.09250 A18 2.10987 0.00015 0.00000 0.00034 0.00009 2.10995 A19 1.51843 -0.00097 0.00000 0.02957 0.02992 1.54835 A20 1.86774 0.00017 0.00000 0.02838 0.02770 1.89544 A21 1.78280 -0.00030 0.00000 -0.00855 -0.00828 1.77452 A22 2.29210 0.00081 0.00000 -0.00765 -0.00883 2.28328 A23 1.96445 -0.00038 0.00000 -0.01384 -0.01430 1.95015 A24 1.91198 0.00011 0.00000 -0.00673 -0.00675 1.90523 A25 1.89613 -0.00032 0.00000 -0.02588 -0.02634 1.86980 A26 1.56839 -0.00053 0.00000 -0.04291 -0.04171 1.52668 A27 1.77844 0.00008 0.00000 0.00181 0.00216 1.78060 A28 2.26796 0.00076 0.00000 0.03155 0.03007 2.29803 A29 1.90398 0.00000 0.00000 0.00587 0.00551 1.90949 A30 1.95229 -0.00030 0.00000 0.00493 0.00376 1.95606 A31 1.93796 0.00009 0.00000 -0.00057 -0.00066 1.93730 A32 1.87832 -0.00011 0.00000 0.00085 0.00079 1.87911 A33 1.96978 0.00013 0.00000 0.00061 0.00084 1.97061 A34 1.84051 -0.00002 0.00000 -0.00146 -0.00143 1.83908 A35 1.92522 -0.00010 0.00000 0.00083 0.00087 1.92609 A36 1.90668 0.00000 0.00000 -0.00040 -0.00058 1.90609 A37 1.97176 0.00021 0.00000 -0.00256 -0.00230 1.96946 A38 1.93524 0.00004 0.00000 0.00294 0.00286 1.93810 A39 1.88012 -0.00012 0.00000 -0.00119 -0.00127 1.87885 A40 1.92567 -0.00007 0.00000 0.00040 0.00042 1.92609 A41 1.90581 -0.00008 0.00000 0.00066 0.00048 1.90628 A42 1.83972 -0.00001 0.00000 -0.00015 -0.00011 1.83961 A43 1.86741 0.00020 0.00000 0.00030 0.00027 1.86768 A44 1.86649 0.00020 0.00000 0.00208 0.00226 1.86874 A45 1.86291 -0.00050 0.00000 -0.00154 -0.00180 1.86111 A46 1.88981 -0.00005 0.00000 -0.00120 -0.00115 1.88866 A47 1.89606 -0.00008 0.00000 0.00337 0.00342 1.89947 A48 1.89080 -0.00001 0.00000 -0.00304 -0.00297 1.88784 A49 1.90088 -0.00009 0.00000 -0.00435 -0.00431 1.89657 A50 2.01748 0.00064 0.00000 0.00621 0.00620 2.02368 D1 -1.12241 -0.00028 0.00000 -0.03168 -0.03195 -1.15436 D2 -2.94801 0.00018 0.00000 -0.02440 -0.02458 -2.97259 D3 0.58841 -0.00041 0.00000 0.03228 0.03206 0.62047 D4 1.81942 -0.00001 0.00000 -0.03109 -0.03120 1.78822 D5 -0.00619 0.00045 0.00000 -0.02381 -0.02383 -0.03002 D6 -2.75295 -0.00013 0.00000 0.03287 0.03281 -2.72014 D7 0.01181 0.00010 0.00000 -0.01879 -0.01883 -0.00702 D8 2.95002 0.00020 0.00000 -0.01019 -0.01010 2.93992 D9 -2.93237 -0.00017 0.00000 -0.01874 -0.01893 -2.95129 D10 0.00584 -0.00007 0.00000 -0.01014 -0.01019 -0.00435 D11 -2.96022 0.00070 0.00000 -0.00760 -0.00687 -2.96709 D12 1.01052 0.00015 0.00000 -0.01623 -0.01621 0.99431 D13 -0.99789 0.00009 0.00000 -0.01579 -0.01552 -1.01341 D14 -0.83356 0.00076 0.00000 -0.00728 -0.00695 -0.84051 D15 3.13718 0.00021 0.00000 -0.01591 -0.01629 3.12089 D16 1.12876 0.00015 0.00000 -0.01547 -0.01559 1.11317 D17 1.20726 0.00056 0.00000 -0.00860 -0.00878 1.19848 D18 -1.10518 0.00001 0.00000 -0.01723 -0.01812 -1.12330 D19 -3.11360 -0.00005 0.00000 -0.01679 -0.01742 -3.13102 D20 -0.54762 0.00021 0.00000 -0.05095 -0.05075 -0.59837 D21 -2.71965 0.00012 0.00000 -0.05183 -0.05179 -2.77143 D22 1.55880 0.00017 0.00000 -0.05254 -0.05245 1.50635 D23 1.18212 0.00039 0.00000 0.01759 0.01782 1.19994 D24 -0.98991 0.00030 0.00000 0.01671 0.01678 -0.97312 D25 -2.99465 0.00035 0.00000 0.01601 0.01612 -2.97853 D26 2.97256 -0.00038 0.00000 0.00332 0.00341 2.97598 D27 0.80054 -0.00048 0.00000 0.00244 0.00238 0.80292 D28 -1.20420 -0.00042 0.00000 0.00173 0.00172 -1.20249 D29 1.15794 -0.00019 0.00000 -0.03629 -0.03602 1.12192 D30 -1.77831 -0.00028 0.00000 -0.04481 -0.04467 -1.82299 D31 2.98826 -0.00031 0.00000 -0.04493 -0.04501 2.94325 D32 0.05200 -0.00040 0.00000 -0.05345 -0.05366 -0.00166 D33 -0.62108 0.00025 0.00000 0.02045 0.02067 -0.60041 D34 2.72585 0.00016 0.00000 0.01194 0.01201 2.73786 D35 -0.98787 -0.00011 0.00000 -0.01662 -0.01641 -1.00428 D36 2.98114 -0.00061 0.00000 -0.02379 -0.02454 2.95660 D37 1.02056 -0.00019 0.00000 -0.01926 -0.01938 1.00119 D38 -3.11202 -0.00021 0.00000 -0.02143 -0.02100 -3.13302 D39 0.85698 -0.00071 0.00000 -0.02859 -0.02913 0.82786 D40 -1.10359 -0.00029 0.00000 -0.02407 -0.02397 -1.12755 D41 1.12927 -0.00005 0.00000 -0.01929 -0.01851 1.11076 D42 -1.18491 -0.00055 0.00000 -0.02646 -0.02664 -1.21155 D43 3.13770 -0.00013 0.00000 -0.02193 -0.02147 3.11623 D44 2.77450 -0.00016 0.00000 -0.03815 -0.03819 2.73630 D45 -1.50259 -0.00020 0.00000 -0.03972 -0.03980 -1.54239 D46 0.60246 -0.00020 0.00000 -0.03926 -0.03947 0.56299 D47 0.97145 0.00000 0.00000 0.02179 0.02178 0.99322 D48 2.97754 -0.00004 0.00000 0.02023 0.02017 2.99771 D49 -1.20059 -0.00004 0.00000 0.02068 0.02050 -1.18009 D50 -0.81701 0.00042 0.00000 0.02689 0.02686 -0.79015 D51 1.18908 0.00038 0.00000 0.02532 0.02525 1.21434 D52 -2.98905 0.00038 0.00000 0.02578 0.02558 -2.96347 D53 -0.01494 0.00002 0.00000 0.02257 0.02264 0.00770 D54 1.83881 -0.00059 0.00000 -0.04529 -0.04613 1.79268 D55 -1.94007 0.00008 0.00000 0.03038 0.03044 -1.90964 D56 -1.78321 0.00084 0.00000 -0.04282 -0.04232 -1.82552 D57 0.07054 0.00023 0.00000 -0.11068 -0.11109 -0.04055 D58 2.57484 0.00090 0.00000 -0.03501 -0.03452 2.54032 D59 1.90507 -0.00019 0.00000 0.02352 0.02346 1.92853 D60 -2.52438 -0.00081 0.00000 -0.04434 -0.04531 -2.56968 D61 -0.02007 -0.00013 0.00000 0.03132 0.03126 0.01119 D62 1.90361 0.00025 0.00000 -0.00215 -0.00269 1.90091 D63 -2.77736 -0.00104 0.00000 0.02380 0.02360 -2.75376 D64 -0.07220 0.00016 0.00000 -0.02750 -0.02737 -0.09957 D65 -1.89856 0.00037 0.00000 0.00377 0.00419 -1.89437 D66 0.10411 0.00005 0.00000 -0.02226 -0.02235 0.08175 D67 2.73187 0.00099 0.00000 0.04921 0.04844 2.78032 D68 -0.03187 0.00002 0.00000 0.05272 0.05271 0.02084 D69 2.14537 0.00017 0.00000 0.05499 0.05508 2.20046 D70 -2.12359 0.00008 0.00000 0.05542 0.05546 -2.06813 D71 -2.21086 -0.00012 0.00000 0.05238 0.05228 -2.15859 D72 -0.03362 0.00004 0.00000 0.05466 0.05465 0.02103 D73 1.98059 -0.00006 0.00000 0.05508 0.05503 2.03563 D74 2.05691 -0.00004 0.00000 0.05391 0.05384 2.11075 D75 -2.04904 0.00011 0.00000 0.05618 0.05622 -1.99281 D76 -0.03482 0.00002 0.00000 0.05661 0.05660 0.02178 D77 0.13388 -0.00017 0.00000 0.01299 0.01294 0.14682 D78 2.16615 -0.00047 0.00000 0.00804 0.00798 2.17414 D79 -1.91333 0.00024 0.00000 0.01718 0.01721 -1.89612 D80 -0.14564 0.00010 0.00000 0.00531 0.00532 -0.14032 D81 -2.17725 0.00042 0.00000 0.00903 0.00906 -2.16818 D82 1.89838 -0.00032 0.00000 0.00621 0.00617 1.90455 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.170031 0.001800 NO RMS Displacement 0.036332 0.001200 NO Predicted change in Energy=-4.693839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670181 0.682420 1.416140 2 6 0 -0.981038 1.345542 0.237210 3 6 0 -1.048158 -1.370864 0.236804 4 6 0 -0.701480 -0.726691 1.411976 5 6 0 0.664592 0.711146 -0.909412 6 1 0 0.383602 1.423428 -1.662544 7 6 0 0.679038 -0.685934 -0.933433 8 1 0 0.386546 -1.388350 -1.687597 9 1 0 -0.905769 -2.445493 0.140004 10 1 0 -0.814399 2.419783 0.159696 11 6 0 -2.064130 -0.759651 -0.696073 12 1 0 -1.934490 -1.138954 -1.726577 13 1 0 -3.068827 -1.110817 -0.377205 14 6 0 -2.038289 0.783265 -0.684737 15 1 0 -1.917433 1.173409 -1.712005 16 1 0 -3.023206 1.162980 -0.338923 17 8 0 1.749638 1.172702 -0.131788 18 8 0 1.759549 -1.155708 -0.163637 19 6 0 2.379742 0.004225 0.453480 20 1 0 -0.286501 -1.280007 2.249958 21 1 0 -0.235764 1.214488 2.257173 22 1 0 3.441432 0.012300 0.176654 23 1 0 2.164021 -0.012986 1.530001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387890 0.000000 3 C 2.397848 2.717235 0.000000 4 C 1.409464 2.398411 1.384260 0.000000 5 C 2.681536 2.103639 2.929521 3.053256 0.000000 6 H 3.337341 2.340379 3.669541 3.905520 1.074015 7 C 3.035338 2.872830 2.195857 2.721844 1.397362 8 H 3.877878 3.612386 2.400417 3.350962 2.256273 9 H 3.386423 3.793028 1.088334 2.148006 3.678543 10 H 2.148925 1.089849 3.798631 3.388400 2.499969 11 C 2.912749 2.544787 1.508655 2.510334 3.107198 12 H 3.846108 3.307302 2.166618 3.397175 3.293305 13 H 3.490743 3.281778 2.127848 2.992166 4.188223 14 C 2.509098 1.511264 2.543594 2.909164 2.713162 15 H 3.403233 2.169310 3.320666 3.853334 2.743118 16 H 2.974543 2.129720 3.263839 3.467985 3.758918 17 O 2.914101 2.760911 3.799112 3.463940 1.412465 18 O 3.431909 3.731990 2.844269 2.953519 2.289161 19 C 3.269357 3.625017 3.699773 3.308607 2.301945 20 H 2.166468 3.380391 2.154336 1.086545 3.853685 21 H 1.085887 2.157048 3.380224 2.167815 3.330353 22 H 4.346348 4.619463 4.698210 4.385868 3.062476 23 H 2.920489 3.661735 3.719447 2.955401 2.953538 6 7 8 9 10 6 H 0.000000 7 C 2.251287 0.000000 8 H 2.811891 1.071309 0.000000 9 H 4.458723 2.599986 2.475430 0.000000 10 H 2.397601 3.615351 4.399618 4.866174 0.000000 11 C 3.419253 2.754404 2.717387 2.209726 3.521785 12 H 3.455930 2.768544 2.334722 2.499888 4.180579 13 H 4.471438 3.812664 3.705908 2.593778 4.223251 14 C 2.689140 3.099074 3.406093 3.519613 2.211146 15 H 2.315107 3.287094 3.445507 4.189254 2.504676 16 H 3.664171 4.180733 4.467058 4.211174 2.589788 17 O 2.066913 2.289836 3.292044 4.496265 2.866088 18 O 3.285102 1.407401 2.064392 2.976519 4.417453 19 C 3.236707 2.300488 3.239801 4.110228 4.015441 20 H 4.802632 3.379226 3.996132 2.488726 4.282093 21 H 3.973846 3.824713 4.766890 4.280977 2.487360 22 H 3.837219 3.057882 3.843121 4.994021 4.889617 23 H 3.927534 2.954072 3.924791 4.156055 4.082534 11 12 13 14 15 11 C 0.000000 12 H 1.105720 0.000000 13 H 1.111040 1.763042 0.000000 14 C 1.543174 2.188865 2.178102 0.000000 15 H 2.188689 2.312471 2.885322 1.105486 0.000000 16 H 2.178048 2.899963 2.274577 1.110779 1.763008 17 O 4.312451 4.632484 5.337818 3.847832 3.993056 18 O 3.880834 4.011109 4.833306 4.295898 4.619786 19 C 4.653276 4.967103 5.623190 4.628331 4.951972 20 H 3.479919 4.306809 3.830399 3.992279 4.937240 21 H 3.995223 4.928957 4.513672 3.477050 4.310924 22 H 5.627501 5.817921 6.629602 5.600332 5.799365 23 H 4.836339 5.354521 5.676739 4.816481 5.345690 16 17 18 19 20 16 H 0.000000 17 O 4.777346 0.000000 18 O 5.318062 2.328649 0.000000 19 C 5.582335 1.450831 1.452900 0.000000 20 H 4.489994 3.979242 3.166578 3.462000 0.000000 21 H 3.809488 3.106558 3.931847 3.399841 2.495021 22 H 6.586457 2.074568 2.075757 1.097215 4.457144 23 H 5.637650 2.083054 2.082743 1.098057 2.851094 21 22 23 21 H 0.000000 22 H 4.392674 0.000000 23 H 2.791852 1.861173 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 0.579591 -0.659362 1.465384 2 6 0 0.946665 -1.349241 0.318405 3 6 0 1.043618 1.365801 0.268275 4 6 0 0.626585 0.748997 1.435242 5 6 0 -0.627210 -0.721857 -0.928433 6 1 0 -0.313613 -1.451977 -1.650991 7 6 0 -0.624944 0.674526 -0.980656 8 1 0 -0.284227 1.358610 -1.731419 9 1 0 0.918537 2.439613 0.142760 10 1 0 0.772659 -2.423123 0.253052 11 6 0 2.101939 0.725793 -0.595661 12 1 0 2.032615 1.085447 -1.638953 13 1 0 3.091652 1.073344 -0.229482 14 6 0 2.058532 -0.816246 -0.555431 15 1 0 1.989328 -1.225864 -1.579893 16 1 0 3.018982 -1.198649 -0.149065 17 8 0 -1.757886 -1.156800 -0.202171 18 8 0 -1.740411 1.170474 -0.280264 19 6 0 -2.405925 0.029471 0.324815 20 1 0 0.172849 1.323238 2.238330 21 1 0 0.094327 -1.169975 2.291789 22 1 0 -3.451046 0.026340 -0.009242 23 1 0 -2.248783 0.066306 1.410946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537302 1.0803543 0.9930548 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 382.1046546631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 0.035714 0.001100 0.015939 Ang= 4.48 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) = -0.603989885093E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 0.000039800 0.000369196 0.000620043 2 6 -0.002145825 0.000724661 0.001316333 3 6 -0.001380714 -0.000132776 0.000996954 4 6 0.001019210 -0.000620696 -0.000271586 5 6 0.000452424 -0.000530247 -0.001818134 6 1 0.000189578 0.000728386 0.000027325 7 6 0.001271574 0.000496342 -0.001857427 8 1 -0.001051086 -0.001053001 0.001015136 9 1 0.000492149 0.000101128 -0.000769470 10 1 -0.000003792 0.000228175 -0.000314167 11 6 0.000610359 0.000296695 -0.000296232 12 1 -0.000060427 -0.000051487 -0.000085629 13 1 -0.000117518 -0.000036860 0.000032170 14 6 0.000016457 -0.000315045 -0.000111034 15 1 -0.000147931 0.000037882 -0.000105092 16 1 -0.000117883 0.000037134 0.000075824 17 8 0.000620547 0.000839548 -0.000167191 18 8 -0.000322789 -0.001041623 0.000262500 19 6 0.001290554 -0.000045533 0.001606005 20 1 -0.000142415 -0.000035469 0.000095051 21 1 -0.000200775 0.000023913 0.000109568 22 1 0.000008355 0.000002411 -0.000368112 23 1 -0.000319852 -0.000022735 0.000007165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145825 RMS 0.000695764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439385 RMS 0.000338384 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 --- -0.10640 0.00021 0.00267 0.00350 0.00477 Eigenvalues --- 0.01043 0.01121 0.01307 0.01705 0.01882 Eigenvalues --- 0.01983 0.02312 0.02384 0.02736 0.02945 Eigenvalues --- 0.02965 0.03189 0.03194 0.03464 0.03640 Eigenvalues --- 0.03996 0.04362 0.04394 0.04588 0.05770 Eigenvalues --- 0.05801 0.06433 0.06522 0.06844 0.06968 Eigenvalues --- 0.07608 0.08875 0.09082 0.09332 0.10115 Eigenvalues --- 0.10267 0.10416 0.11902 0.14226 0.19541 Eigenvalues --- 0.24259 0.24504 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26062 0.26247 0.26536 0.26782 Eigenvalues --- 0.27023 0.27530 0.30960 0.31713 0.32983 Eigenvalues --- 0.33453 0.34592 0.34833 0.38001 0.42705 Eigenvalues --- 0.45448 0.53116 0.57704 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 0.61271 0.60194 -0.15461 0.14904 -0.14643 R7 D60 D58 D63 D67 1 -0.14300 -0.12300 0.11981 -0.10495 0.10388 RFO step: Lambda0=3.227817416D-05 Lambda=-2.80808418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01523616 RMS(Int)= 0.00010689 Iteration 2 RMS(Cart)= 0.00011755 RMS(Int)= 0.00004580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62273 0.00059 0.00000 0.00232 0.00233 2.62506 R2 2.66350 0.00055 0.00000 -0.00270 -0.00265 2.66085 R3 2.05203 0.00002 0.00000 -0.00009 -0.00009 2.05194 R4 3.97530 0.00244 0.00000 0.06440 0.06434 4.03965 R5 2.05952 0.00025 0.00000 -0.00082 -0.00082 2.05869 R6 2.85588 0.00027 0.00000 -0.00170 -0.00170 2.85418 R7 2.61587 0.00009 0.00000 0.00712 0.00716 2.62303 R8 4.14957 0.00006 0.00000 -0.08777 -0.08778 4.06179 R9 2.05665 0.00003 0.00000 0.00121 0.00121 2.05786 R10 2.85095 0.00010 0.00000 0.00229 0.00234 2.85328 R11 2.05327 0.00004 0.00000 -0.00088 -0.00088 2.05239 R12 2.02959 0.00041 0.00000 -0.00088 -0.00088 2.02871 R13 2.64063 0.00081 0.00000 0.00389 0.00379 2.64442 R14 2.66917 0.00114 0.00000 -0.00067 -0.00066 2.66851 R15 2.02448 0.00026 0.00000 0.00288 0.00288 2.02736 R16 2.65960 0.00072 0.00000 0.00551 0.00551 2.66511 R17 2.08951 0.00009 0.00000 0.00015 0.00015 2.08966 R18 2.09956 0.00013 0.00000 0.00034 0.00034 2.09990 R19 2.91618 0.00003 0.00000 -0.00106 -0.00101 2.91517 R20 2.08907 0.00009 0.00000 0.00013 0.00013 2.08920 R21 2.09907 0.00014 0.00000 0.00107 0.00107 2.10014 R22 2.74167 0.00109 0.00000 0.00347 0.00346 2.74513 R23 2.74558 0.00100 0.00000 0.00108 0.00107 2.74665 R24 2.07344 0.00010 0.00000 -0.00009 -0.00009 2.07334 R25 2.07503 0.00007 0.00000 -0.00039 -0.00039 2.07463 A1 2.06030 -0.00014 0.00000 -0.00077 -0.00071 2.05959 A2 2.10993 0.00009 0.00000 0.00014 0.00011 2.11004 A3 2.09559 0.00005 0.00000 0.00187 0.00183 2.09742 A4 1.71500 0.00004 0.00000 -0.00860 -0.00857 1.70642 A5 2.09107 0.00004 0.00000 0.00437 0.00437 2.09544 A6 2.09108 -0.00001 0.00000 0.00162 0.00149 2.09257 A7 1.71012 0.00008 0.00000 0.00276 0.00273 1.71285 A8 1.67352 -0.00019 0.00000 -0.00871 -0.00868 1.66484 A9 2.01563 0.00000 0.00000 0.00037 0.00038 2.01601 A10 1.68131 0.00025 0.00000 0.01741 0.01746 1.69877 A11 2.09698 0.00007 0.00000 0.00025 0.00030 2.09728 A12 2.10026 0.00006 0.00000 -0.00270 -0.00293 2.09733 A13 1.72914 -0.00049 0.00000 -0.01690 -0.01694 1.71220 A14 1.64466 -0.00004 0.00000 0.01276 0.01278 1.65743 A15 2.01877 -0.00003 0.00000 -0.00292 -0.00287 2.01590 A16 2.06384 0.00002 0.00000 -0.00302 -0.00294 2.06090 A17 2.09250 0.00001 0.00000 0.00427 0.00423 2.09673 A18 2.10995 0.00000 0.00000 -0.00017 -0.00023 2.10973 A19 1.54835 0.00016 0.00000 -0.00679 -0.00663 1.54171 A20 1.89544 -0.00057 0.00000 -0.01238 -0.01243 1.88301 A21 1.77452 0.00040 0.00000 0.00335 0.00337 1.77789 A22 2.28328 0.00030 0.00000 0.01259 0.01249 2.29577 A23 1.95015 -0.00014 0.00000 -0.00282 -0.00290 1.94725 A24 1.90523 -0.00011 0.00000 0.00007 0.00006 1.90528 A25 1.86980 0.00033 0.00000 0.01205 0.01196 1.88176 A26 1.52668 -0.00080 0.00000 -0.00317 -0.00320 1.52348 A27 1.78060 -0.00022 0.00000 -0.00169 -0.00167 1.77893 A28 2.29803 0.00049 0.00000 0.00425 0.00422 2.30225 A29 1.90949 0.00004 0.00000 -0.00201 -0.00199 1.90750 A30 1.95606 -0.00019 0.00000 -0.00677 -0.00677 1.94928 A31 1.93730 -0.00002 0.00000 0.00075 0.00071 1.93802 A32 1.87911 -0.00008 0.00000 0.00070 0.00068 1.87979 A33 1.97061 0.00018 0.00000 -0.00150 -0.00141 1.96920 A34 1.83908 0.00001 0.00000 -0.00088 -0.00087 1.83821 A35 1.92609 -0.00001 0.00000 0.00090 0.00090 1.92698 A36 1.90609 -0.00011 0.00000 0.00006 0.00001 1.90610 A37 1.96946 -0.00002 0.00000 -0.00081 -0.00077 1.96869 A38 1.93810 0.00009 0.00000 0.00178 0.00177 1.93987 A39 1.87885 -0.00003 0.00000 -0.00121 -0.00123 1.87762 A40 1.92609 -0.00003 0.00000 0.00123 0.00123 1.92732 A41 1.90628 0.00001 0.00000 -0.00045 -0.00049 1.90580 A42 1.83961 -0.00003 0.00000 -0.00063 -0.00063 1.83899 A43 1.86768 0.00010 0.00000 0.00197 0.00198 1.86966 A44 1.86874 0.00022 0.00000 0.00097 0.00095 1.86970 A45 1.86111 -0.00025 0.00000 -0.00191 -0.00193 1.85918 A46 1.88866 0.00001 0.00000 -0.00250 -0.00249 1.88617 A47 1.89947 -0.00006 0.00000 -0.00125 -0.00125 1.89822 A48 1.88784 -0.00004 0.00000 -0.00176 -0.00176 1.88608 A49 1.89657 -0.00005 0.00000 0.00007 0.00007 1.89664 A50 2.02368 0.00033 0.00000 0.00668 0.00668 2.03036 D1 -1.15436 0.00020 0.00000 0.01663 0.01659 -1.13777 D2 -2.97259 0.00008 0.00000 0.01746 0.01746 -2.95513 D3 0.62047 0.00000 0.00000 0.00148 0.00146 0.62193 D4 1.78822 0.00021 0.00000 0.02390 0.02388 1.81209 D5 -0.03002 0.00008 0.00000 0.02473 0.02475 -0.00526 D6 -2.72014 0.00001 0.00000 0.00874 0.00875 -2.71139 D7 -0.00702 -0.00015 0.00000 0.00601 0.00603 -0.00099 D8 2.93992 0.00008 0.00000 0.01212 0.01217 2.95209 D9 -2.95129 -0.00016 0.00000 -0.00099 -0.00100 -2.95230 D10 -0.00435 0.00007 0.00000 0.00512 0.00514 0.00079 D11 -2.96709 0.00021 0.00000 0.00575 0.00581 -2.96128 D12 0.99431 -0.00002 0.00000 -0.00151 -0.00153 0.99279 D13 -1.01341 0.00013 0.00000 0.00161 0.00161 -1.01180 D14 -0.84051 0.00028 0.00000 0.00882 0.00888 -0.83164 D15 3.12089 0.00005 0.00000 0.00156 0.00153 3.12243 D16 1.11317 0.00020 0.00000 0.00468 0.00468 1.11785 D17 1.19848 0.00026 0.00000 0.00790 0.00795 1.20643 D18 -1.12330 0.00003 0.00000 0.00064 0.00061 -1.12269 D19 -3.13102 0.00018 0.00000 0.00376 0.00375 -3.12727 D20 -0.59837 0.00004 0.00000 -0.00151 -0.00149 -0.59986 D21 -2.77143 0.00002 0.00000 -0.00391 -0.00392 -2.77535 D22 1.50635 0.00003 0.00000 -0.00340 -0.00340 1.50294 D23 1.19994 -0.00003 0.00000 -0.01657 -0.01652 1.18342 D24 -0.97312 -0.00005 0.00000 -0.01897 -0.01895 -0.99207 D25 -2.97853 -0.00005 0.00000 -0.01846 -0.01844 -2.99696 D26 2.97598 -0.00004 0.00000 -0.01782 -0.01778 2.95820 D27 0.80292 -0.00006 0.00000 -0.02021 -0.02021 0.78271 D28 -1.20249 -0.00006 0.00000 -0.01971 -0.01969 -1.22218 D29 1.12192 0.00036 0.00000 0.01270 0.01275 1.13467 D30 -1.82299 0.00012 0.00000 0.00602 0.00605 -1.81694 D31 2.94325 -0.00005 0.00000 0.00366 0.00370 2.94695 D32 -0.00166 -0.00029 0.00000 -0.00303 -0.00300 -0.00466 D33 -0.60041 0.00024 0.00000 -0.01236 -0.01234 -0.61275 D34 2.73786 0.00001 0.00000 -0.01905 -0.01904 2.71882 D35 -1.00428 -0.00010 0.00000 -0.00129 -0.00140 -1.00568 D36 2.95660 -0.00040 0.00000 -0.00738 -0.00747 2.94912 D37 1.00119 -0.00002 0.00000 0.00028 0.00019 1.00137 D38 -3.13302 -0.00012 0.00000 -0.00214 -0.00214 -3.13516 D39 0.82786 -0.00042 0.00000 -0.00823 -0.00821 0.81965 D40 -1.12755 -0.00005 0.00000 -0.00057 -0.00055 -1.12810 D41 1.11076 -0.00001 0.00000 0.00086 0.00094 1.11170 D42 -1.21155 -0.00030 0.00000 -0.00523 -0.00513 -1.21668 D43 3.11623 0.00007 0.00000 0.00243 0.00252 3.11875 D44 2.73630 0.00001 0.00000 0.01279 0.01279 2.74909 D45 -1.54239 -0.00003 0.00000 0.01253 0.01252 -1.52987 D46 0.56299 -0.00010 0.00000 0.01215 0.01212 0.57511 D47 0.99322 -0.00027 0.00000 -0.01489 -0.01492 0.97830 D48 2.99771 -0.00031 0.00000 -0.01515 -0.01519 2.98252 D49 -1.18009 -0.00038 0.00000 -0.01553 -0.01559 -1.19569 D50 -0.79015 0.00031 0.00000 -0.00185 -0.00183 -0.79199 D51 1.21434 0.00027 0.00000 -0.00211 -0.00210 1.21224 D52 -2.96347 0.00020 0.00000 -0.00249 -0.00250 -2.96597 D53 0.00770 -0.00002 0.00000 -0.00006 -0.00008 0.00763 D54 1.79268 -0.00060 0.00000 0.00933 0.00931 1.80199 D55 -1.90964 0.00005 0.00000 -0.00305 -0.00306 -1.91270 D56 -1.82552 0.00015 0.00000 0.01462 0.01471 -1.81081 D57 -0.04055 -0.00044 0.00000 0.02402 0.02410 -0.01645 D58 2.54032 0.00022 0.00000 0.01163 0.01173 2.55205 D59 1.92853 0.00012 0.00000 -0.00223 -0.00221 1.92632 D60 -2.56968 -0.00047 0.00000 0.00717 0.00717 -2.56251 D61 0.01119 0.00019 0.00000 -0.00521 -0.00520 0.00599 D62 1.90091 -0.00061 0.00000 -0.01176 -0.01181 1.88910 D63 -2.75376 -0.00030 0.00000 -0.01851 -0.01840 -2.77216 D64 -0.09957 -0.00011 0.00000 0.00056 0.00056 -0.09901 D65 -1.89437 -0.00046 0.00000 -0.00429 -0.00422 -1.89859 D66 0.08175 -0.00018 0.00000 0.00772 0.00770 0.08946 D67 2.78032 0.00056 0.00000 0.00146 0.00151 2.78183 D68 0.02084 0.00002 0.00000 -0.00547 -0.00548 0.01536 D69 2.20046 0.00011 0.00000 -0.00278 -0.00277 2.19769 D70 -2.06813 0.00006 0.00000 -0.00311 -0.00311 -2.07124 D71 -2.15859 -0.00008 0.00000 -0.00603 -0.00606 -2.16465 D72 0.02103 0.00000 0.00000 -0.00334 -0.00334 0.01769 D73 2.03563 -0.00004 0.00000 -0.00368 -0.00369 2.03194 D74 2.11075 -0.00003 0.00000 -0.00551 -0.00552 2.10523 D75 -1.99281 0.00006 0.00000 -0.00282 -0.00281 -1.99562 D76 0.02178 0.00001 0.00000 -0.00315 -0.00315 0.01863 D77 0.14682 -0.00002 0.00000 0.00405 0.00404 0.15086 D78 2.17414 -0.00019 0.00000 -0.00021 -0.00021 2.17393 D79 -1.89612 0.00019 0.00000 0.00562 0.00562 -1.89050 D80 -0.14032 0.00012 0.00000 -0.00701 -0.00700 -0.14731 D81 -2.16818 0.00025 0.00000 -0.00226 -0.00226 -2.17044 D82 1.90455 -0.00010 0.00000 -0.00945 -0.00945 1.89510 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.069605 0.001800 NO RMS Displacement 0.015237 0.001200 NO Predicted change in Energy=-1.273471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678097 0.691440 1.422007 2 6 0 -0.997854 1.356818 0.245278 3 6 0 -1.022289 -1.356707 0.223696 4 6 0 -0.690416 -0.716516 1.409737 5 6 0 0.671553 0.703326 -0.919085 6 1 0 0.390379 1.420110 -1.667196 7 6 0 0.668592 -0.696016 -0.927110 8 1 0 0.373954 -1.407725 -1.673854 9 1 0 -0.868936 -2.429791 0.119595 10 1 0 -0.832329 2.430451 0.163193 11 6 0 -2.052948 -0.754580 -0.700944 12 1 0 -1.924734 -1.126554 -1.734380 13 1 0 -3.051250 -1.121117 -0.378680 14 6 0 -2.047446 0.787907 -0.679871 15 1 0 -1.934726 1.187401 -1.704543 16 1 0 -3.037088 1.152054 -0.329029 17 8 0 1.761381 1.160172 -0.146017 18 8 0 1.749600 -1.168675 -0.154449 19 6 0 2.379661 -0.009097 0.454616 20 1 0 -0.279801 -1.272685 2.247374 21 1 0 -0.257533 1.226190 2.268301 22 1 0 3.441042 -0.013401 0.176724 23 1 0 2.157778 -0.012771 1.529802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389123 0.000000 3 C 2.397775 2.713721 0.000000 4 C 1.408063 2.397748 1.388048 0.000000 5 C 2.702297 2.137689 2.901514 3.048659 0.000000 6 H 3.348996 2.364055 3.644423 3.898821 1.073549 7 C 3.042524 2.892346 2.149405 2.703363 1.399368 8 H 3.885571 3.634230 2.356436 3.334544 2.261587 9 H 3.387445 3.790888 1.088974 2.152126 3.642579 10 H 2.152338 1.089414 3.792402 3.387833 2.532972 11 C 2.913436 2.542944 1.509892 2.512551 3.097738 12 H 3.849933 3.308367 2.168280 3.402520 3.279310 13 H 3.487075 3.278097 2.129564 2.989260 4.180895 14 C 2.510441 1.510366 2.542980 2.910546 2.730812 15 H 3.405937 2.169846 3.320110 3.856416 2.764771 16 H 2.973740 2.128433 3.264782 3.467236 3.782002 17 O 2.937594 2.793772 3.770966 3.457403 1.412115 18 O 3.440778 3.753186 2.803875 2.933394 2.291559 19 C 3.282755 3.649268 3.666421 3.292123 2.304829 20 H 2.167408 3.382052 2.157225 1.086078 3.851774 21 H 1.085839 2.158185 3.381807 2.167632 3.360955 22 H 4.360601 4.646074 4.661330 4.368482 3.063425 23 H 2.923991 3.672029 3.691193 2.936304 2.952746 6 7 8 9 10 6 H 0.000000 7 C 2.259008 0.000000 8 H 2.827891 1.072832 0.000000 9 H 4.427216 2.542747 2.409534 0.000000 10 H 2.422009 3.635425 4.422834 4.860576 0.000000 11 C 3.410684 2.731549 2.694997 2.209412 3.518674 12 H 3.442348 2.749980 2.316612 2.500072 4.176891 13 H 4.467988 3.784007 3.673097 2.592952 4.222661 14 C 2.705085 3.104837 3.416428 3.518752 2.210253 15 H 2.337019 3.305892 3.473561 4.188970 2.499778 16 H 3.689183 4.183912 4.471715 4.210910 2.595677 17 O 2.064268 2.291228 3.294440 4.458358 2.904574 18 O 3.292066 1.410316 2.063526 2.919288 4.440829 19 C 3.240673 2.304080 3.241822 4.065143 4.043909 20 H 4.798349 3.362937 3.977645 2.492673 4.285127 21 H 3.993186 3.842295 4.782977 4.284502 2.492411 22 H 3.842076 3.061192 3.843931 4.941469 4.922834 23 H 3.923984 2.953120 3.923179 4.122095 4.096058 11 12 13 14 15 11 C 0.000000 12 H 1.105800 0.000000 13 H 1.111220 1.762665 0.000000 14 C 1.542641 2.189111 2.177776 0.000000 15 H 2.189173 2.314169 2.886831 1.105556 0.000000 16 H 2.177638 2.899034 2.273757 1.111344 1.763091 17 O 4.303873 4.619465 5.331025 3.864032 4.011353 18 O 3.863872 3.999836 4.806319 4.303701 4.639843 19 C 4.641023 4.956636 5.605869 4.639133 4.970665 20 H 3.479233 4.310630 3.821003 3.992414 4.940491 21 H 3.995420 4.933196 4.507906 3.476723 4.312536 22 H 5.612805 5.803705 6.609491 5.612429 5.820651 23 H 4.822522 5.344372 5.657271 4.817432 5.352569 16 17 18 19 20 16 H 0.000000 17 O 4.801964 0.000000 18 O 5.322466 2.328892 0.000000 19 C 5.594957 1.452659 1.453465 0.000000 20 H 4.485515 3.976624 3.146115 3.447228 0.000000 21 H 3.804936 3.147904 3.953945 3.430770 2.499062 22 H 6.601533 2.074295 2.074924 1.097165 4.440503 23 H 5.639034 2.083577 2.083128 1.097848 2.836210 21 22 23 21 H 0.000000 22 H 4.426143 0.000000 23 H 2.813207 1.864829 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 0.597083 -0.691098 1.458614 2 6 0 0.981652 -1.354827 0.300497 3 6 0 1.001248 1.358762 0.282158 4 6 0 0.606950 0.716891 1.448008 5 6 0 -0.623585 -0.703994 -0.952239 6 1 0 -0.300676 -1.419561 -1.684498 7 6 0 -0.623273 0.695356 -0.959118 8 1 0 -0.290138 1.408308 -1.688289 9 1 0 0.851405 2.431597 0.170639 10 1 0 0.823185 -2.428747 0.208809 11 6 0 2.081860 0.759615 -0.585641 12 1 0 2.009063 1.132152 -1.624251 13 1 0 3.060406 1.128045 -0.209454 14 6 0 2.078618 -0.782897 -0.565970 15 1 0 2.022515 -1.181800 -1.595525 16 1 0 3.048575 -1.145191 -0.162224 17 8 0 -1.752728 -1.163822 -0.239733 18 8 0 -1.745633 1.165051 -0.245895 19 6 0 -2.405245 0.003619 0.327296 20 1 0 0.150289 1.271490 2.262530 21 1 0 0.132418 -1.227444 2.280481 22 1 0 -3.449999 0.005857 -0.007748 23 1 0 -2.242008 0.006898 1.412935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523716 1.0809309 0.9940077 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 382.1000736928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.011094 0.000079 -0.005544 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614663739714E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 -0.000063683 0.000371295 -0.000708879 2 6 -0.000193844 -0.000110801 0.000657350 3 6 -0.000064158 0.000216783 0.000411339 4 6 -0.000198083 -0.000256321 -0.000361443 5 6 0.000206487 -0.000487446 -0.000120083 6 1 -0.000150632 0.000080216 0.000294901 7 6 0.000027769 0.000405558 -0.000185775 8 1 0.000127660 -0.000037746 -0.000152544 9 1 -0.000054577 -0.000069623 0.000072913 10 1 0.000118059 -0.000098962 -0.000114489 11 6 -0.000043626 0.000039934 0.000051638 12 1 -0.000060696 0.000002156 -0.000018198 13 1 0.000015186 -0.000000658 0.000048109 14 6 0.000145555 -0.000068615 0.000089429 15 1 0.000050674 0.000001197 0.000013072 16 1 -0.000014870 0.000011882 -0.000043077 17 8 -0.000135865 0.000023662 -0.000052596 18 8 0.000196793 -0.000001555 0.000041241 19 6 0.000060433 -0.000044686 0.000109258 20 1 0.000041858 0.000005819 -0.000012724 21 1 0.000019920 0.000003161 -0.000002896 22 1 0.000015224 0.000000889 -0.000007773 23 1 -0.000045582 0.000013860 -0.000008773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708879 RMS 0.000187282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719098 RMS 0.000096005 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10507 0.00031 0.00179 0.00340 0.00467 Eigenvalues --- 0.01039 0.01091 0.01313 0.01709 0.01883 Eigenvalues --- 0.01974 0.02318 0.02377 0.02766 0.02945 Eigenvalues --- 0.02966 0.03185 0.03234 0.03438 0.03639 Eigenvalues --- 0.04226 0.04361 0.04447 0.04591 0.05772 Eigenvalues --- 0.05802 0.06433 0.06522 0.06843 0.06968 Eigenvalues --- 0.07614 0.08874 0.09082 0.09332 0.10115 Eigenvalues --- 0.10267 0.10414 0.11899 0.14226 0.19547 Eigenvalues --- 0.24259 0.24505 0.24540 0.25197 0.25697 Eigenvalues --- 0.25708 0.26064 0.26249 0.26536 0.26782 Eigenvalues --- 0.27023 0.27531 0.30962 0.31714 0.32998 Eigenvalues --- 0.33455 0.34600 0.34866 0.38016 0.42731 Eigenvalues --- 0.45460 0.53129 0.57759 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R2 R1 1 0.61394 0.60036 -0.15364 0.14829 -0.14425 R7 D60 D58 D63 D67 1 -0.14118 -0.12406 0.12213 -0.10644 0.10626 RFO step: Lambda0=1.986913771D-06 Lambda=-5.95386120D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02663667 RMS(Int)= 0.00048174 Iteration 2 RMS(Cart)= 0.00050917 RMS(Int)= 0.00020767 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00020767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62506 -0.00072 0.00000 -0.00530 -0.00520 2.61986 R2 2.66085 0.00010 0.00000 -0.00023 -0.00004 2.66082 R3 2.05194 0.00001 0.00000 0.00108 0.00108 2.05302 R4 4.03965 -0.00006 0.00000 0.07256 0.07247 4.11211 R5 2.05869 -0.00007 0.00000 -0.00202 -0.00202 2.05668 R6 2.85418 -0.00013 0.00000 -0.00280 -0.00279 2.85139 R7 2.62303 -0.00045 0.00000 0.00506 0.00514 2.62817 R8 4.06179 0.00037 0.00000 -0.07746 -0.07750 3.98429 R9 2.05786 0.00005 0.00000 0.00212 0.00212 2.05998 R10 2.85328 -0.00003 0.00000 0.00248 0.00249 2.85578 R11 2.05239 0.00000 0.00000 -0.00117 -0.00117 2.05122 R12 2.02871 -0.00011 0.00000 -0.00352 -0.00352 2.02520 R13 2.64442 -0.00029 0.00000 -0.00015 -0.00029 2.64413 R14 2.66851 -0.00006 0.00000 -0.00795 -0.00790 2.66061 R15 2.02736 0.00010 0.00000 0.00347 0.00347 2.03083 R16 2.66511 0.00020 0.00000 0.00962 0.00963 2.67474 R17 2.08966 0.00001 0.00000 -0.00098 -0.00098 2.08868 R18 2.09990 0.00000 0.00000 0.00058 0.00058 2.10049 R19 2.91517 -0.00006 0.00000 -0.00040 -0.00037 2.91480 R20 2.08920 -0.00001 0.00000 0.00094 0.00094 2.09013 R21 2.10014 0.00000 0.00000 -0.00011 -0.00011 2.10003 R22 2.74513 0.00002 0.00000 0.00418 0.00412 2.74925 R23 2.74665 -0.00003 0.00000 -0.00343 -0.00349 2.74316 R24 2.07334 0.00002 0.00000 -0.00019 -0.00019 2.07315 R25 2.07463 0.00000 0.00000 0.00003 0.00003 2.07466 A1 2.05959 0.00007 0.00000 0.00333 0.00336 2.06295 A2 2.11004 -0.00004 0.00000 -0.00044 -0.00046 2.10958 A3 2.09742 -0.00004 0.00000 -0.00145 -0.00149 2.09593 A4 1.70642 -0.00008 0.00000 -0.02259 -0.02241 1.68401 A5 2.09544 0.00003 0.00000 0.00610 0.00589 2.10133 A6 2.09257 0.00001 0.00000 0.01105 0.01038 2.10295 A7 1.71285 -0.00006 0.00000 0.00003 0.00005 1.71290 A8 1.66484 0.00007 0.00000 -0.01845 -0.01841 1.64644 A9 2.01601 0.00000 0.00000 0.00021 0.00009 2.01609 A10 1.69877 -0.00009 0.00000 0.02136 0.02157 1.72034 A11 2.09728 0.00002 0.00000 -0.00379 -0.00391 2.09338 A12 2.09733 -0.00005 0.00000 -0.01125 -0.01196 2.08537 A13 1.71220 0.00003 0.00000 -0.00521 -0.00521 1.70699 A14 1.65743 0.00010 0.00000 0.02198 0.02205 1.67949 A15 2.01590 0.00002 0.00000 -0.00048 -0.00054 2.01536 A16 2.06090 0.00002 0.00000 -0.00375 -0.00374 2.05717 A17 2.09673 -0.00001 0.00000 0.00216 0.00215 2.09888 A18 2.10973 -0.00001 0.00000 0.00093 0.00091 2.11064 A19 1.54171 -0.00019 0.00000 -0.04548 -0.04491 1.49680 A20 1.88301 0.00017 0.00000 -0.00537 -0.00562 1.87739 A21 1.77789 -0.00010 0.00000 -0.00209 -0.00187 1.77602 A22 2.29577 0.00007 0.00000 0.02013 0.01923 2.31500 A23 1.94725 -0.00005 0.00000 0.00491 0.00413 1.95138 A24 1.90528 0.00003 0.00000 0.00574 0.00556 1.91084 A25 1.88176 -0.00018 0.00000 0.00575 0.00541 1.88717 A26 1.52348 0.00015 0.00000 0.04385 0.04420 1.56769 A27 1.77893 0.00005 0.00000 -0.00266 -0.00246 1.77647 A28 2.30225 0.00000 0.00000 -0.01186 -0.01271 2.28954 A29 1.90750 0.00001 0.00000 -0.00623 -0.00635 1.90115 A30 1.94928 -0.00002 0.00000 -0.00891 -0.00943 1.93985 A31 1.93802 0.00003 0.00000 0.00443 0.00459 1.94261 A32 1.87979 0.00002 0.00000 -0.00493 -0.00479 1.87500 A33 1.96920 -0.00006 0.00000 -0.00110 -0.00158 1.96762 A34 1.83821 -0.00001 0.00000 0.00146 0.00139 1.83960 A35 1.92698 0.00001 0.00000 0.00067 0.00083 1.92781 A36 1.90610 0.00002 0.00000 -0.00059 -0.00049 1.90562 A37 1.96869 0.00002 0.00000 0.00131 0.00083 1.96952 A38 1.93987 0.00000 0.00000 -0.00361 -0.00346 1.93641 A39 1.87762 -0.00002 0.00000 0.00411 0.00425 1.88187 A40 1.92732 -0.00001 0.00000 0.00019 0.00035 1.92767 A41 1.90580 0.00001 0.00000 -0.00025 -0.00014 1.90566 A42 1.83899 0.00000 0.00000 -0.00179 -0.00186 1.83713 A43 1.86966 0.00007 0.00000 -0.00007 -0.00005 1.86961 A44 1.86970 -0.00002 0.00000 0.00009 -0.00001 1.86969 A45 1.85918 -0.00009 0.00000 -0.00101 -0.00114 1.85804 A46 1.88617 0.00002 0.00000 -0.00078 -0.00075 1.88542 A47 1.89822 -0.00001 0.00000 -0.00407 -0.00404 1.89418 A48 1.88608 0.00002 0.00000 -0.00019 -0.00017 1.88591 A49 1.89664 0.00002 0.00000 0.00355 0.00359 1.90023 A50 2.03036 0.00002 0.00000 0.00223 0.00222 2.03258 D1 -1.13777 -0.00006 0.00000 0.00988 0.00996 -1.12781 D2 -2.95513 0.00006 0.00000 0.02236 0.02243 -2.93270 D3 0.62193 -0.00002 0.00000 -0.02296 -0.02311 0.59883 D4 1.81209 -0.00005 0.00000 0.01818 0.01827 1.83037 D5 -0.00526 0.00007 0.00000 0.03066 0.03074 0.02548 D6 -2.71139 -0.00002 0.00000 -0.01466 -0.01479 -2.72618 D7 -0.00099 0.00003 0.00000 0.01061 0.01063 0.00964 D8 2.95209 0.00001 0.00000 0.00679 0.00682 2.95891 D9 -2.95230 0.00002 0.00000 0.00226 0.00227 -2.95002 D10 0.00079 0.00000 0.00000 -0.00156 -0.00154 -0.00075 D11 -2.96128 0.00007 0.00000 0.02694 0.02718 -2.93410 D12 0.99279 0.00002 0.00000 0.02552 0.02540 1.01819 D13 -1.01180 -0.00003 0.00000 0.02209 0.02217 -0.98963 D14 -0.83164 0.00006 0.00000 0.02756 0.02778 -0.80386 D15 3.12243 0.00001 0.00000 0.02613 0.02599 -3.13476 D16 1.11785 -0.00004 0.00000 0.02271 0.02276 1.14061 D17 1.20643 0.00006 0.00000 0.02394 0.02414 1.23057 D18 -1.12269 0.00001 0.00000 0.02252 0.02236 -1.10033 D19 -3.12727 -0.00003 0.00000 0.01909 0.01913 -3.10815 D20 -0.59986 0.00004 0.00000 0.05321 0.05329 -0.54657 D21 -2.77535 0.00004 0.00000 0.05478 0.05489 -2.72047 D22 1.50294 0.00005 0.00000 0.05648 0.05651 1.55945 D23 1.18342 -0.00001 0.00000 0.01789 0.01784 1.20125 D24 -0.99207 -0.00001 0.00000 0.01946 0.01943 -0.97264 D25 -2.99696 0.00000 0.00000 0.02115 0.02105 -2.97591 D26 2.95820 -0.00005 0.00000 0.00861 0.00863 2.96683 D27 0.78271 -0.00005 0.00000 0.01018 0.01023 0.79293 D28 -1.22218 -0.00004 0.00000 0.01187 0.01185 -1.21033 D29 1.13467 0.00003 0.00000 0.01070 0.01064 1.14531 D30 -1.81694 0.00005 0.00000 0.01442 0.01435 -1.80260 D31 2.94695 0.00001 0.00000 0.01693 0.01692 2.96387 D32 -0.00466 0.00003 0.00000 0.02065 0.02062 0.01596 D33 -0.61275 -0.00003 0.00000 -0.02570 -0.02554 -0.63829 D34 2.71882 0.00000 0.00000 -0.02198 -0.02184 2.69698 D35 -1.00568 0.00004 0.00000 0.02448 0.02457 -0.98110 D36 2.94912 0.00003 0.00000 0.01845 0.01817 2.96730 D37 1.00137 0.00001 0.00000 0.01851 0.01842 1.01980 D38 -3.13516 0.00003 0.00000 0.02436 0.02452 -3.11064 D39 0.81965 0.00002 0.00000 0.01833 0.01811 0.83776 D40 -1.12810 0.00000 0.00000 0.01839 0.01837 -1.10974 D41 1.11170 -0.00001 0.00000 0.02127 0.02147 1.13318 D42 -1.21668 -0.00002 0.00000 0.01524 0.01507 -1.20161 D43 3.11875 -0.00004 0.00000 0.01530 0.01532 3.13407 D44 2.74909 -0.00001 0.00000 0.05930 0.05918 2.80828 D45 -1.52987 0.00000 0.00000 0.06058 0.06052 -1.46935 D46 0.57511 0.00000 0.00000 0.05582 0.05571 0.63082 D47 0.97830 0.00004 0.00000 0.02311 0.02313 1.00143 D48 2.98252 0.00005 0.00000 0.02438 0.02447 3.00699 D49 -1.19569 0.00005 0.00000 0.01962 0.01966 -1.17603 D50 -0.79199 -0.00005 0.00000 0.01796 0.01793 -0.77406 D51 1.21224 -0.00003 0.00000 0.01924 0.01927 1.23151 D52 -2.96597 -0.00004 0.00000 0.01447 0.01446 -2.95151 D53 0.00763 0.00000 0.00000 -0.03023 -0.03022 -0.02260 D54 1.80199 0.00004 0.00000 0.03255 0.03214 1.83413 D55 -1.91270 0.00002 0.00000 -0.02703 -0.02702 -1.93972 D56 -1.81081 0.00006 0.00000 0.02974 0.03024 -1.78058 D57 -0.01645 0.00010 0.00000 0.09251 0.09260 0.07615 D58 2.55205 0.00008 0.00000 0.03293 0.03344 2.58549 D59 1.92632 -0.00003 0.00000 -0.03256 -0.03254 1.89378 D60 -2.56251 0.00001 0.00000 0.03021 0.02983 -2.53268 D61 0.00599 0.00000 0.00000 -0.02937 -0.02933 -0.02334 D62 1.88910 0.00015 0.00000 0.01273 0.01253 1.90163 D63 -2.77216 -0.00011 0.00000 -0.03700 -0.03665 -2.80881 D64 -0.09901 -0.00001 0.00000 0.01756 0.01762 -0.08139 D65 -1.89859 0.00018 0.00000 0.02645 0.02668 -1.87191 D66 0.08946 0.00001 0.00000 0.02926 0.02918 0.11864 D67 2.78183 0.00000 0.00000 -0.01868 -0.01871 2.76312 D68 0.01536 -0.00004 0.00000 -0.06594 -0.06593 -0.05057 D69 2.19769 -0.00004 0.00000 -0.06958 -0.06960 2.12809 D70 -2.07124 -0.00004 0.00000 -0.07178 -0.07172 -2.14296 D71 -2.16465 -0.00004 0.00000 -0.07147 -0.07144 -2.23609 D72 0.01769 -0.00003 0.00000 -0.07511 -0.07511 -0.05742 D73 2.03194 -0.00003 0.00000 -0.07731 -0.07724 1.95471 D74 2.10523 -0.00004 0.00000 -0.07326 -0.07331 2.03192 D75 -1.99562 -0.00004 0.00000 -0.07690 -0.07698 -2.07260 D76 0.01863 -0.00004 0.00000 -0.07910 -0.07910 -0.06047 D77 0.15086 0.00000 0.00000 0.00044 0.00047 0.15133 D78 2.17393 0.00000 0.00000 -0.00067 -0.00067 2.17325 D79 -1.89050 0.00004 0.00000 -0.00112 -0.00109 -1.89159 D80 -0.14731 0.00000 0.00000 -0.01786 -0.01786 -0.16518 D81 -2.17044 0.00001 0.00000 -0.01636 -0.01633 -2.18677 D82 1.89510 -0.00005 0.00000 -0.02137 -0.02139 1.87372 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.121533 0.001800 NO RMS Displacement 0.026646 0.001200 NO Predicted change in Energy=-3.273559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686823 0.705985 1.421331 2 6 0 -1.027218 1.370954 0.253437 3 6 0 -0.987280 -1.341670 0.211240 4 6 0 -0.670939 -0.701874 1.404900 5 6 0 0.681615 0.703189 -0.916654 6 1 0 0.382014 1.444705 -1.630033 7 6 0 0.658659 -0.695687 -0.937203 8 1 0 0.384893 -1.387578 -1.712605 9 1 0 -0.826267 -2.415040 0.109958 10 1 0 -0.866006 2.443524 0.163423 11 6 0 -2.053113 -0.756808 -0.686367 12 1 0 -1.968244 -1.146573 -1.717155 13 1 0 -3.036443 -1.117605 -0.314368 14 6 0 -2.047941 0.785620 -0.691156 15 1 0 -1.901286 1.168342 -1.718466 16 1 0 -3.049206 1.155152 -0.381524 17 8 0 1.760302 1.143581 -0.126230 18 8 0 1.749594 -1.183966 -0.179028 19 6 0 2.373193 -0.038928 0.459092 20 1 0 -0.249615 -1.253872 2.239168 21 1 0 -0.277370 1.245414 2.270832 22 1 0 3.437014 -0.037896 0.191078 23 1 0 2.138958 -0.058736 1.531495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386372 0.000000 3 C 2.397391 2.713246 0.000000 4 C 1.408044 2.397794 1.390768 0.000000 5 C 2.709023 2.176036 2.870332 3.032032 0.000000 6 H 3.316466 2.353473 3.609590 3.863591 1.071689 7 C 3.055763 2.920754 2.108395 2.693198 1.399215 8 H 3.918308 3.669997 2.363503 3.362114 2.256743 9 H 3.388205 3.794037 1.090095 2.153123 3.612616 10 H 2.152552 1.088347 3.787438 3.387159 2.567190 11 C 2.906699 2.542255 1.511212 2.507353 3.108595 12 H 3.863173 3.332672 2.172340 3.409984 3.329290 13 H 3.443667 3.248433 2.127331 2.953697 4.183539 14 C 2.514276 1.508889 2.542574 2.915857 2.740095 15 H 3.398090 2.166437 3.295350 3.842769 2.744202 16 H 3.005476 2.130301 3.291964 3.506566 3.796006 17 O 2.928286 2.822430 3.720157 3.414821 1.407935 18 O 3.474074 3.798069 2.769054 2.932614 2.290420 19 C 3.293099 3.686849 3.612665 3.255886 2.303226 20 H 2.168190 3.381938 2.159711 1.085458 3.828380 21 H 1.086411 2.155902 3.382144 2.167179 3.372496 22 H 4.367255 4.681678 4.612441 4.334687 3.060800 23 H 2.929501 3.701637 3.627997 2.885338 2.949205 6 7 8 9 10 6 H 0.000000 7 C 2.266677 0.000000 8 H 2.833488 1.074668 0.000000 9 H 4.402857 2.501545 2.417504 0.000000 10 H 2.402432 3.659321 4.445400 4.859021 0.000000 11 C 3.415700 2.724034 2.719358 2.211112 3.517597 12 H 3.499432 2.777093 2.365451 2.500293 4.200036 13 H 4.470152 3.770904 3.705873 2.597743 4.197705 14 C 2.687111 3.095237 3.418308 3.518309 2.208149 15 H 2.301663 3.261639 3.429195 4.164063 2.497880 16 H 3.662770 4.181225 4.475521 4.234298 2.592919 17 O 2.061984 2.292205 3.288633 4.405668 2.944698 18 O 3.299334 1.415410 2.062941 2.869515 4.485234 19 C 3.245059 2.306643 3.238590 4.000544 4.091748 20 H 4.759411 3.350502 4.004621 2.492864 4.284786 21 H 3.961219 3.864649 4.820686 4.285976 2.494620 22 H 3.853255 3.070010 3.842017 4.881902 4.967312 23 H 3.916944 2.948128 3.920045 4.045429 4.142793 11 12 13 14 15 11 C 0.000000 12 H 1.105281 0.000000 13 H 1.111529 1.763435 0.000000 14 C 1.542444 2.189154 2.177470 0.000000 15 H 2.189631 2.315883 2.913010 1.106051 0.000000 16 H 2.177319 2.872338 2.273785 1.111286 1.762189 17 O 4.297367 4.655954 5.306329 3.866522 3.992876 18 O 3.860108 4.023624 4.788410 4.308459 4.607835 19 C 4.628133 4.981065 5.570095 4.642131 4.946759 20 H 3.472525 4.314823 3.782265 3.997538 4.925242 21 H 3.988380 4.948202 4.458655 3.481337 4.307847 22 H 5.606089 5.838436 6.582317 5.616159 5.796448 23 H 4.793712 5.348479 5.595820 4.814898 5.328371 16 17 18 19 20 16 H 0.000000 17 O 4.816293 0.000000 18 O 5.342374 2.328171 0.000000 19 C 5.615592 1.454842 1.451615 0.000000 20 H 4.528701 3.922073 3.138374 3.394684 0.000000 21 H 3.837475 3.147759 4.001536 3.457951 2.499641 22 H 6.619840 2.075556 2.073124 1.097063 4.389135 23 H 5.661290 2.082546 2.084139 1.097864 2.763048 21 22 23 21 H 0.000000 22 H 4.446225 0.000000 23 H 2.843602 1.866039 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 0.617639 -0.757863 1.428757 2 6 0 1.034569 -1.364369 0.253874 3 6 0 0.943669 1.346362 0.327202 4 6 0 0.574997 0.648853 1.472540 5 6 0 -0.620336 -0.674879 -0.979425 6 1 0 -0.267546 -1.378724 -1.706515 7 6 0 -0.623801 0.723718 -0.937978 8 1 0 -0.321590 1.453963 -1.666209 9 1 0 0.767375 2.420235 0.263764 10 1 0 0.899659 -2.434506 0.108599 11 6 0 2.068410 0.820380 -0.534227 12 1 0 2.032541 1.253996 -1.550266 13 1 0 3.022579 1.181207 -0.092793 14 6 0 2.093842 -0.720174 -0.606185 15 1 0 2.011291 -1.059388 -1.655694 16 1 0 3.083696 -1.085771 -0.257638 17 8 0 -1.731871 -1.168453 -0.270090 18 8 0 -1.764057 1.158983 -0.221218 19 6 0 -2.399070 -0.023832 0.330955 20 1 0 0.097788 1.155931 2.305225 21 1 0 0.172909 -1.341448 2.229964 22 1 0 -3.446368 -0.031304 0.004370 23 1 0 -2.224423 -0.047612 1.414578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535245 1.0828242 0.9955370 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 382.2243578419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 -0.020654 0.000647 -0.007882 Ang= -2.53 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) = -0.607948971498E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 -0.000587399 -0.000014987 0.000312861 2 6 0.000400192 -0.000372270 -0.000300101 3 6 -0.000140958 -0.000363575 0.000258568 4 6 0.000045583 -0.000026774 -0.000439123 5 6 -0.000193344 0.000518550 0.000125445 6 1 0.000401917 -0.000154148 -0.000727148 7 6 0.000379988 0.000099764 0.000327646 8 1 -0.000465599 0.000087305 0.000371195 9 1 0.000033079 0.000093933 -0.000036930 10 1 -0.000239222 0.000172262 0.000362579 11 6 0.000166323 0.000034341 0.000012118 12 1 0.000208391 -0.000003701 0.000060948 13 1 -0.000040273 0.000006594 -0.000157968 14 6 -0.000344950 0.000065087 0.000016950 15 1 -0.000116527 -0.000067663 -0.000047688 16 1 0.000070448 0.000023963 0.000106528 17 8 0.000385403 -0.000175903 0.000060163 18 8 -0.000251608 0.000065036 -0.000058553 19 6 -0.000056539 0.000086618 -0.000260589 20 1 0.000025944 -0.000007742 -0.000014249 21 1 0.000154306 -0.000025584 -0.000061921 22 1 0.000029574 -0.000005903 0.000072866 23 1 0.000135272 -0.000035201 0.000016402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727148 RMS 0.000234292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590359 RMS 0.000146211 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10419 0.00044 0.00219 0.00338 0.00441 Eigenvalues --- 0.01038 0.01062 0.01319 0.01711 0.01883 Eigenvalues --- 0.02027 0.02318 0.02383 0.02751 0.02949 Eigenvalues --- 0.02967 0.03201 0.03262 0.03399 0.03637 Eigenvalues --- 0.04292 0.04365 0.04620 0.04632 0.05774 Eigenvalues --- 0.05842 0.06433 0.06522 0.06842 0.06968 Eigenvalues --- 0.07619 0.08874 0.09082 0.09331 0.10110 Eigenvalues --- 0.10263 0.10413 0.11895 0.14213 0.19542 Eigenvalues --- 0.24261 0.24502 0.24540 0.25197 0.25697 Eigenvalues --- 0.25708 0.26066 0.26249 0.26538 0.26782 Eigenvalues --- 0.27022 0.27532 0.30960 0.31714 0.32995 Eigenvalues --- 0.33448 0.34608 0.34881 0.38008 0.42740 Eigenvalues --- 0.45461 0.53134 0.57786 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 -0.60896 -0.60086 0.15341 -0.14792 0.14163 R7 D58 D60 D67 D63 1 0.14058 -0.12618 0.12615 -0.11347 0.10831 RFO step: Lambda0=1.398168012D-07 Lambda=-1.40830800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01631377 RMS(Int)= 0.00020487 Iteration 2 RMS(Cart)= 0.00019740 RMS(Int)= 0.00010396 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61986 0.00010 0.00000 0.00319 0.00324 2.62310 R2 2.66082 0.00001 0.00000 -0.00024 -0.00015 2.66067 R3 2.05302 0.00000 0.00000 -0.00065 -0.00065 2.05237 R4 4.11211 0.00059 0.00000 -0.05638 -0.05644 4.05568 R5 2.05668 0.00010 0.00000 0.00165 0.00165 2.05833 R6 2.85139 0.00013 0.00000 0.00219 0.00220 2.85359 R7 2.62817 -0.00035 0.00000 -0.00421 -0.00418 2.62399 R8 3.98429 -0.00024 0.00000 0.05668 0.05665 4.04094 R9 2.05998 -0.00008 0.00000 -0.00157 -0.00157 2.05841 R10 2.85578 -0.00011 0.00000 -0.00193 -0.00191 2.85387 R11 2.05122 0.00000 0.00000 0.00094 0.00094 2.05216 R12 2.02520 0.00027 0.00000 0.00283 0.00283 2.02803 R13 2.64413 0.00009 0.00000 0.00046 0.00039 2.64453 R14 2.66061 0.00026 0.00000 0.00600 0.00603 2.66664 R15 2.03083 -0.00021 0.00000 -0.00251 -0.00251 2.02832 R16 2.67474 -0.00019 0.00000 -0.00699 -0.00698 2.66775 R17 2.08868 -0.00004 0.00000 0.00060 0.00060 2.08928 R18 2.10049 -0.00002 0.00000 -0.00033 -0.00033 2.10016 R19 2.91480 -0.00003 0.00000 0.00012 0.00016 2.91496 R20 2.09013 0.00001 0.00000 -0.00053 -0.00053 2.08960 R21 2.10003 -0.00003 0.00000 -0.00009 -0.00009 2.09993 R22 2.74925 -0.00011 0.00000 -0.00300 -0.00304 2.74621 R23 2.74316 -0.00005 0.00000 0.00254 0.00249 2.74565 R24 2.07315 0.00001 0.00000 0.00017 0.00017 2.07332 R25 2.07466 -0.00001 0.00000 -0.00002 -0.00002 2.07465 A1 2.06295 -0.00002 0.00000 -0.00234 -0.00228 2.06066 A2 2.10958 0.00000 0.00000 0.00022 0.00018 2.10976 A3 2.09593 0.00000 0.00000 0.00086 0.00082 2.09675 A4 1.68401 0.00012 0.00000 0.01639 0.01648 1.70050 A5 2.10133 -0.00002 0.00000 -0.00466 -0.00478 2.09656 A6 2.10295 -0.00010 0.00000 -0.00644 -0.00678 2.09617 A7 1.71290 0.00004 0.00000 0.00009 0.00009 1.71299 A8 1.64644 0.00004 0.00000 0.01361 0.01364 1.66008 A9 2.01609 0.00005 0.00000 -0.00031 -0.00039 2.01570 A10 1.72034 0.00000 0.00000 -0.01679 -0.01668 1.70366 A11 2.09338 0.00002 0.00000 0.00326 0.00320 2.09658 A12 2.08537 0.00004 0.00000 0.00794 0.00758 2.09295 A13 1.70699 0.00002 0.00000 0.00498 0.00496 1.71195 A14 1.67949 -0.00011 0.00000 -0.01535 -0.01529 1.66419 A15 2.01536 -0.00002 0.00000 0.00097 0.00094 2.01630 A16 2.05717 0.00006 0.00000 0.00275 0.00280 2.05997 A17 2.09888 -0.00002 0.00000 -0.00174 -0.00176 2.09713 A18 2.11064 -0.00004 0.00000 -0.00051 -0.00054 2.11010 A19 1.49680 0.00047 0.00000 0.03357 0.03385 1.53065 A20 1.87739 -0.00053 0.00000 0.00178 0.00168 1.87906 A21 1.77602 0.00038 0.00000 0.00550 0.00559 1.78162 A22 2.31500 -0.00012 0.00000 -0.01384 -0.01430 2.30070 A23 1.95138 0.00007 0.00000 -0.00270 -0.00323 1.94815 A24 1.91084 -0.00006 0.00000 -0.00430 -0.00439 1.90645 A25 1.88717 0.00049 0.00000 -0.00103 -0.00118 1.88599 A26 1.56769 -0.00048 0.00000 -0.03409 -0.03391 1.53377 A27 1.77647 -0.00002 0.00000 0.00083 0.00091 1.77738 A28 2.28954 0.00002 0.00000 0.00962 0.00919 2.29873 A29 1.90115 -0.00005 0.00000 0.00481 0.00476 1.90591 A30 1.93985 0.00003 0.00000 0.00713 0.00682 1.94668 A31 1.94261 -0.00006 0.00000 -0.00319 -0.00316 1.93945 A32 1.87500 -0.00002 0.00000 0.00308 0.00312 1.87811 A33 1.96762 0.00010 0.00000 0.00131 0.00119 1.96881 A34 1.83960 0.00002 0.00000 -0.00082 -0.00084 1.83876 A35 1.92781 0.00000 0.00000 -0.00044 -0.00039 1.92743 A36 1.90562 -0.00004 0.00000 0.00010 0.00011 1.90572 A37 1.96952 -0.00009 0.00000 -0.00034 -0.00046 1.96906 A38 1.93641 0.00003 0.00000 0.00207 0.00211 1.93852 A39 1.88187 0.00004 0.00000 -0.00264 -0.00261 1.87926 A40 1.92767 0.00002 0.00000 -0.00084 -0.00079 1.92689 A41 1.90566 0.00001 0.00000 0.00059 0.00061 1.90626 A42 1.83713 -0.00001 0.00000 0.00120 0.00119 1.83831 A43 1.86961 -0.00001 0.00000 0.00026 0.00029 1.86990 A44 1.86969 0.00017 0.00000 0.00000 -0.00002 1.86967 A45 1.85804 -0.00004 0.00000 0.00074 0.00067 1.85871 A46 1.88542 0.00003 0.00000 0.00079 0.00080 1.88622 A47 1.89418 0.00008 0.00000 0.00288 0.00290 1.89708 A48 1.88591 0.00004 0.00000 0.00007 0.00008 1.88599 A49 1.90023 0.00000 0.00000 -0.00243 -0.00241 1.89783 A50 2.03258 -0.00011 0.00000 -0.00182 -0.00183 2.03075 D1 -1.12781 0.00000 0.00000 -0.00797 -0.00796 -1.13577 D2 -2.93270 -0.00012 0.00000 -0.01721 -0.01717 -2.94988 D3 0.59883 0.00010 0.00000 0.01680 0.01673 0.61555 D4 1.83037 -0.00009 0.00000 -0.01563 -0.01560 1.81477 D5 0.02548 -0.00021 0.00000 -0.02486 -0.02482 0.00066 D6 -2.72618 0.00001 0.00000 0.00914 0.00909 -2.71709 D7 0.00964 -0.00010 0.00000 -0.01057 -0.01056 -0.00092 D8 2.95891 -0.00008 0.00000 -0.00772 -0.00770 2.95121 D9 -2.95002 -0.00001 0.00000 -0.00291 -0.00291 -2.95293 D10 -0.00075 0.00001 0.00000 -0.00006 -0.00005 -0.00080 D11 -2.93410 -0.00018 0.00000 -0.01582 -0.01571 -2.94980 D12 1.01819 -0.00012 0.00000 -0.01370 -0.01372 1.00447 D13 -0.98963 -0.00001 0.00000 -0.01204 -0.01197 -1.00159 D14 -0.80386 -0.00017 0.00000 -0.01668 -0.01660 -0.82046 D15 -3.13476 -0.00010 0.00000 -0.01456 -0.01461 3.13381 D16 1.14061 0.00000 0.00000 -0.01290 -0.01286 1.12775 D17 1.23057 -0.00010 0.00000 -0.01429 -0.01423 1.21634 D18 -1.10033 -0.00004 0.00000 -0.01217 -0.01225 -1.11258 D19 -3.10815 0.00006 0.00000 -0.01051 -0.01049 -3.11864 D20 -0.54657 -0.00008 0.00000 -0.03202 -0.03197 -0.57854 D21 -2.72047 -0.00006 0.00000 -0.03225 -0.03222 -2.75269 D22 1.55945 -0.00009 0.00000 -0.03329 -0.03327 1.52619 D23 1.20125 0.00006 0.00000 -0.00561 -0.00560 1.19565 D24 -0.97264 0.00009 0.00000 -0.00585 -0.00585 -0.97850 D25 -2.97591 0.00005 0.00000 -0.00688 -0.00690 -2.98281 D26 2.96683 0.00014 0.00000 0.00126 0.00129 2.96812 D27 0.79293 0.00016 0.00000 0.00102 0.00104 0.79397 D28 -1.21033 0.00013 0.00000 -0.00001 -0.00001 -1.21034 D29 1.14531 -0.00004 0.00000 -0.00835 -0.00836 1.13696 D30 -1.80260 -0.00006 0.00000 -0.01108 -0.01110 -1.81370 D31 2.96387 -0.00001 0.00000 -0.01205 -0.01205 2.95182 D32 0.01596 -0.00003 0.00000 -0.01478 -0.01479 0.00117 D33 -0.63829 0.00008 0.00000 0.01784 0.01791 -0.62038 D34 2.69698 0.00006 0.00000 0.01511 0.01517 2.71215 D35 -0.98110 -0.00001 0.00000 -0.01312 -0.01311 -0.99421 D36 2.96730 0.00003 0.00000 -0.00799 -0.00813 2.95917 D37 1.01980 0.00011 0.00000 -0.00775 -0.00781 1.01198 D38 -3.11064 -0.00004 0.00000 -0.01354 -0.01348 -3.12412 D39 0.83776 0.00000 0.00000 -0.00841 -0.00850 0.82926 D40 -1.10974 0.00007 0.00000 -0.00818 -0.00819 -1.11792 D41 1.13318 0.00000 0.00000 -0.01229 -0.01218 1.12099 D42 -1.20161 0.00004 0.00000 -0.00716 -0.00721 -1.20882 D43 3.13407 0.00012 0.00000 -0.00692 -0.00689 3.12718 D44 2.80828 -0.00005 0.00000 -0.03531 -0.03535 2.77293 D45 -1.46935 -0.00007 0.00000 -0.03621 -0.03623 -1.50558 D46 0.63082 -0.00007 0.00000 -0.03323 -0.03328 0.59754 D47 1.00143 0.00001 0.00000 -0.00823 -0.00823 0.99320 D48 3.00699 -0.00001 0.00000 -0.00912 -0.00911 2.99789 D49 -1.17603 -0.00002 0.00000 -0.00614 -0.00616 -1.18218 D50 -0.77406 0.00005 0.00000 -0.00623 -0.00623 -0.78029 D51 1.23151 0.00003 0.00000 -0.00712 -0.00712 1.22439 D52 -2.95151 0.00002 0.00000 -0.00415 -0.00417 -2.95568 D53 -0.02260 0.00002 0.00000 0.01655 0.01656 -0.00604 D54 1.83413 -0.00018 0.00000 -0.02841 -0.02861 1.80552 D55 -1.93972 -0.00017 0.00000 0.01382 0.01383 -1.92589 D56 -1.78058 -0.00007 0.00000 -0.02693 -0.02667 -1.80724 D57 0.07615 -0.00027 0.00000 -0.07190 -0.07184 0.00431 D58 2.58549 -0.00026 0.00000 -0.02966 -0.02940 2.55609 D59 1.89378 0.00017 0.00000 0.02181 0.02181 1.91559 D60 -2.53268 -0.00003 0.00000 -0.02316 -0.02336 -2.55604 D61 -0.02334 -0.00002 0.00000 0.01907 0.01908 -0.00426 D62 1.90163 -0.00041 0.00000 -0.00886 -0.00895 1.89268 D63 -2.80881 0.00028 0.00000 0.02961 0.02978 -2.77903 D64 -0.08139 0.00003 0.00000 -0.01185 -0.01182 -0.09320 D65 -1.87191 -0.00052 0.00000 -0.01969 -0.01959 -1.89150 D66 0.11864 0.00000 0.00000 -0.01863 -0.01866 0.09997 D67 2.76312 0.00001 0.00000 0.01572 0.01571 2.77883 D68 -0.05057 0.00011 0.00000 0.03838 0.03837 -0.01220 D69 2.12809 0.00010 0.00000 0.04020 0.04020 2.16830 D70 -2.14296 0.00011 0.00000 0.04152 0.04154 -2.10142 D71 -2.23609 0.00013 0.00000 0.04195 0.04195 -2.19414 D72 -0.05742 0.00011 0.00000 0.04378 0.04378 -0.01365 D73 1.95471 0.00012 0.00000 0.04510 0.04512 1.99982 D74 2.03192 0.00012 0.00000 0.04314 0.04312 2.07504 D75 -2.07260 0.00011 0.00000 0.04497 0.04495 -2.02765 D76 -0.06047 0.00011 0.00000 0.04629 0.04629 -0.01418 D77 0.15133 -0.00004 0.00000 0.00019 0.00021 0.15153 D78 2.17325 0.00000 0.00000 0.00103 0.00103 2.17428 D79 -1.89159 -0.00007 0.00000 0.00119 0.00121 -1.89039 D80 -0.16518 0.00001 0.00000 0.01114 0.01113 -0.15404 D81 -2.18677 -0.00002 0.00000 0.00981 0.00982 -2.17695 D82 1.87372 0.00008 0.00000 0.01368 0.01366 1.88738 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.069430 0.001800 NO RMS Displacement 0.016312 0.001200 NO Predicted change in Energy=-7.397213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682487 0.695413 1.421373 2 6 0 -1.007249 1.360020 0.246804 3 6 0 -1.011652 -1.353393 0.220623 4 6 0 -0.684089 -0.712486 1.408068 5 6 0 0.675292 0.708266 -0.915232 6 1 0 0.391916 1.434180 -1.653122 7 6 0 0.664334 -0.691031 -0.930460 8 1 0 0.372438 -1.394706 -1.686569 9 1 0 -0.854342 -2.426243 0.117000 10 1 0 -0.845513 2.433957 0.163732 11 6 0 -2.055117 -0.757328 -0.694032 12 1 0 -1.945141 -1.138771 -1.725901 13 1 0 -3.048613 -1.118548 -0.351109 14 6 0 -2.046086 0.785157 -0.686264 15 1 0 -1.917503 1.175074 -1.712987 16 1 0 -3.039795 1.155143 -0.353846 17 8 0 1.763399 1.156116 -0.136303 18 8 0 1.749112 -1.172172 -0.165804 19 6 0 2.378988 -0.019722 0.455592 20 1 0 -0.268384 -1.266434 2.244509 21 1 0 -0.266086 1.232206 2.268722 22 1 0 3.441035 -0.022948 0.180284 23 1 0 2.154034 -0.031516 1.530088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388087 0.000000 3 C 2.397449 2.713543 0.000000 4 C 1.407963 2.397551 1.388555 0.000000 5 C 2.702490 2.146171 2.895926 3.043711 0.000000 6 H 3.339557 2.360695 3.640259 3.890610 1.073189 7 C 3.044220 2.896023 2.138375 2.699522 1.399423 8 H 3.891114 3.637304 2.356861 3.340427 2.260347 9 H 3.387574 3.791572 1.089261 2.152395 3.637365 10 H 2.151923 1.089220 3.791419 3.387408 2.540673 11 C 2.910242 2.542904 1.510201 2.510090 3.106771 12 H 3.855368 3.318910 2.169428 3.404957 3.306871 13 H 3.468530 3.266185 2.128670 2.974990 4.186042 14 C 2.511889 1.510054 2.542812 2.912764 2.732075 15 H 3.402875 2.168767 3.309465 3.850348 2.752618 16 H 2.986579 2.129319 3.276603 3.484498 3.783744 17 O 2.936148 2.804432 3.758450 3.444845 1.411127 18 O 3.452489 3.765603 2.793562 2.934085 2.291458 19 C 3.288888 3.662496 3.651073 3.281704 2.304714 20 H 2.167459 3.381569 2.157806 1.085957 3.843687 21 H 1.086065 2.157270 3.381702 2.167322 3.361290 22 H 4.365751 4.658782 4.647380 4.358849 3.063358 23 H 2.930204 3.684685 3.672006 2.921225 2.951872 6 7 8 9 10 6 H 0.000000 7 C 2.261188 0.000000 8 H 2.829150 1.073342 0.000000 9 H 4.425986 2.532688 2.412865 0.000000 10 H 2.414900 3.639017 4.423310 4.860432 0.000000 11 C 3.422066 2.730515 2.698964 2.210183 3.518977 12 H 3.476666 2.764518 2.332000 2.498742 4.188589 13 H 4.477600 3.782115 3.682840 2.596925 4.211769 14 C 2.701832 3.095988 3.406123 3.518320 2.209617 15 H 2.324680 3.280332 3.442135 4.177157 2.501204 16 H 3.680030 4.178685 4.463318 4.221874 2.591934 17 O 2.063741 2.291415 3.293143 4.444100 2.920500 18 O 3.293504 1.411715 2.063366 2.903557 4.454755 19 C 3.241753 2.304742 3.241246 4.044800 4.062405 20 H 4.787572 3.358792 3.985032 2.492950 4.284344 21 H 3.981786 3.846984 4.790898 4.284881 2.492172 22 H 3.844701 3.064336 3.844886 4.922407 4.940764 23 H 3.922519 2.951011 3.921639 4.096567 4.116160 11 12 13 14 15 11 C 0.000000 12 H 1.105598 0.000000 13 H 1.111355 1.762984 0.000000 14 C 1.542531 2.189186 2.177495 0.000000 15 H 2.188923 2.314046 2.897382 1.105771 0.000000 16 H 2.177811 2.888398 2.273709 1.111237 1.762725 17 O 4.307366 4.641832 5.326885 3.866813 4.004414 18 O 3.863066 4.010302 4.801602 4.301807 4.620325 19 C 4.639719 4.970843 5.596163 4.640360 4.958842 20 H 3.476583 4.311841 3.806413 3.994832 4.933795 21 H 3.992091 4.939410 4.486872 3.478533 4.310969 22 H 5.613505 5.821469 6.602897 5.613593 5.808068 23 H 4.815648 5.350768 5.638092 4.818732 5.343296 16 17 18 19 20 16 H 0.000000 17 O 4.808118 0.000000 18 O 5.327793 2.328519 0.000000 19 C 5.603455 1.453232 1.452935 0.000000 20 H 4.505131 3.957924 3.144644 3.429737 0.000000 21 H 3.818018 3.147816 3.971017 3.442554 2.498759 22 H 6.608657 2.074820 2.074391 1.097154 4.423469 23 H 5.650949 2.083249 2.083533 1.097855 2.811322 21 22 23 21 H 0.000000 22 H 4.436184 0.000000 23 H 2.828348 1.865051 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 0.603980 -0.708294 1.451218 2 6 0 0.996257 -1.357476 0.288692 3 6 0 0.985726 1.356042 0.293399 4 6 0 0.597818 0.699654 1.453902 5 6 0 -0.624367 -0.701397 -0.955973 6 1 0 -0.296837 -1.417167 -1.685447 7 6 0 -0.621030 0.698021 -0.954796 8 1 0 -0.292617 1.411980 -1.685870 9 1 0 0.827831 2.429155 0.193457 10 1 0 0.845764 -2.431236 0.184812 11 6 0 2.081050 0.776267 -0.569636 12 1 0 2.025163 1.169045 -1.601600 13 1 0 3.052190 1.138850 -0.168975 14 6 0 2.080906 -0.766231 -0.579772 15 1 0 2.010809 -1.144909 -1.616314 16 1 0 3.057239 -1.134670 -0.197836 17 8 0 -1.750580 -1.164119 -0.242664 18 8 0 -1.748740 1.164398 -0.245077 19 6 0 -2.404581 0.001435 0.327994 20 1 0 0.133825 1.241614 2.272615 21 1 0 0.145271 -1.257115 2.268480 22 1 0 -3.450049 0.002113 -0.004787 23 1 0 -2.238581 0.001989 1.413227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533266 1.0811483 0.9940230 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 382.1255355775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.015869 -0.000489 0.006120 Ang= 1.95 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) = -0.615123002120E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000029338 0.000061498 -0.000026791 2 6 -0.000004239 0.000067938 0.000032976 3 6 -0.000078985 0.000088520 0.000128704 4 6 -0.000034004 -0.000077121 -0.000038070 5 6 -0.000062801 -0.000256298 0.000012806 6 1 0.000025203 -0.000015467 0.000071787 7 6 0.000144316 0.000053088 -0.000156097 8 1 0.000029326 0.000024339 -0.000062891 9 1 -0.000000029 0.000002071 0.000004453 10 1 0.000008239 -0.000023193 -0.000011234 11 6 -0.000017111 -0.000002305 0.000030165 12 1 0.000029010 0.000014508 -0.000006087 13 1 -0.000001637 -0.000022553 -0.000026740 14 6 0.000037246 0.000027270 0.000007958 15 1 -0.000022600 0.000017539 0.000003016 16 1 0.000003763 -0.000013458 0.000025947 17 8 -0.000068422 0.000031625 -0.000029364 18 8 0.000033209 0.000033501 0.000064449 19 6 -0.000012122 -0.000016652 -0.000010489 20 1 0.000019689 -0.000001502 -0.000007857 21 1 0.000011119 -0.000002259 -0.000002278 22 1 -0.000001430 0.000006716 -0.000001421 23 1 -0.000008402 0.000002194 -0.000002941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256298 RMS 0.000054088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132949 RMS 0.000027946 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10309 0.00006 0.00238 0.00337 0.00436 Eigenvalues --- 0.01039 0.01050 0.01318 0.01714 0.01883 Eigenvalues --- 0.02016 0.02318 0.02388 0.02749 0.02948 Eigenvalues --- 0.02967 0.03199 0.03262 0.03426 0.03639 Eigenvalues --- 0.04307 0.04364 0.04553 0.04763 0.05769 Eigenvalues --- 0.05837 0.06433 0.06523 0.06843 0.06969 Eigenvalues --- 0.07621 0.08874 0.09083 0.09332 0.10114 Eigenvalues --- 0.10267 0.10415 0.11901 0.14224 0.19551 Eigenvalues --- 0.24260 0.24505 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26068 0.26252 0.26535 0.26783 Eigenvalues --- 0.27023 0.27532 0.30964 0.31715 0.33010 Eigenvalues --- 0.33455 0.34614 0.34903 0.38033 0.42756 Eigenvalues --- 0.45464 0.53157 0.57818 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 -0.60984 -0.60200 0.15256 -0.14747 0.14086 R7 D60 D58 D67 D63 1 0.13894 0.12763 -0.12357 -0.11271 0.10875 RFO step: Lambda0=1.457156680D-07 Lambda=-6.16654102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05916378 RMS(Int)= 0.00201562 Iteration 2 RMS(Cart)= 0.00256257 RMS(Int)= 0.00053471 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00053471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62310 -0.00005 0.00000 0.00390 0.00420 2.62731 R2 2.66067 0.00004 0.00000 -0.00032 0.00025 2.66092 R3 2.05237 0.00000 0.00000 -0.00098 -0.00098 2.05139 R4 4.05568 0.00001 0.00000 -0.07207 -0.07204 3.98364 R5 2.05833 -0.00002 0.00000 -0.00048 -0.00048 2.05784 R6 2.85359 -0.00004 0.00000 0.00045 0.00017 2.85376 R7 2.62399 -0.00006 0.00000 -0.00367 -0.00342 2.62056 R8 4.04094 0.00013 0.00000 0.05961 0.05959 4.10053 R9 2.05841 0.00000 0.00000 0.00007 0.00007 2.05847 R10 2.85387 -0.00001 0.00000 -0.00128 -0.00147 2.85240 R11 2.05216 0.00000 0.00000 0.00093 0.00093 2.05309 R12 2.02803 -0.00007 0.00000 0.00019 0.00019 2.02822 R13 2.64453 -0.00013 0.00000 -0.00127 -0.00158 2.64295 R14 2.66664 -0.00006 0.00000 0.00530 0.00515 2.67179 R15 2.02832 0.00002 0.00000 -0.00115 -0.00115 2.02717 R16 2.66775 0.00004 0.00000 -0.00370 -0.00376 2.66399 R17 2.08928 0.00000 0.00000 0.00205 0.00205 2.09133 R18 2.10016 0.00000 0.00000 -0.00139 -0.00139 2.09877 R19 2.91496 0.00001 0.00000 0.00015 -0.00045 2.91451 R20 2.08960 0.00000 0.00000 -0.00182 -0.00182 2.08778 R21 2.09993 0.00000 0.00000 0.00156 0.00156 2.10149 R22 2.74621 -0.00002 0.00000 -0.00249 -0.00226 2.74396 R23 2.74565 -0.00003 0.00000 0.00265 0.00294 2.74859 R24 2.07332 0.00000 0.00000 -0.00022 -0.00022 2.07310 R25 2.07465 0.00000 0.00000 0.00008 0.00008 2.07473 A1 2.06066 -0.00001 0.00000 -0.00403 -0.00483 2.05583 A2 2.10976 0.00001 0.00000 0.00217 0.00256 2.11232 A3 2.09675 0.00000 0.00000 0.00205 0.00246 2.09922 A4 1.70050 -0.00002 0.00000 0.01149 0.01157 1.71207 A5 2.09656 0.00000 0.00000 0.00245 0.00269 2.09925 A6 2.09617 0.00001 0.00000 -0.01768 -0.01863 2.07754 A7 1.71299 0.00002 0.00000 -0.01003 -0.00981 1.70318 A8 1.66008 -0.00001 0.00000 0.02436 0.02422 1.68430 A9 2.01570 -0.00001 0.00000 0.00459 0.00495 2.02066 A10 1.70366 0.00001 0.00000 -0.01507 -0.01501 1.68865 A11 2.09658 -0.00001 0.00000 -0.00165 -0.00143 2.09516 A12 2.09295 0.00000 0.00000 0.01794 0.01702 2.10997 A13 1.71195 -0.00002 0.00000 0.00412 0.00440 1.71634 A14 1.66419 0.00002 0.00000 -0.01767 -0.01788 1.64631 A15 2.01630 0.00000 0.00000 -0.00427 -0.00402 2.01228 A16 2.05997 0.00000 0.00000 0.00325 0.00240 2.06236 A17 2.09713 0.00000 0.00000 -0.00159 -0.00115 2.09597 A18 2.11010 -0.00001 0.00000 -0.00209 -0.00167 2.10843 A19 1.53065 -0.00005 0.00000 0.01374 0.01403 1.54467 A20 1.87906 0.00010 0.00000 0.04084 0.03983 1.91889 A21 1.78162 -0.00008 0.00000 -0.03658 -0.03590 1.74572 A22 2.30070 0.00000 0.00000 -0.00525 -0.00588 2.29482 A23 1.94815 -0.00003 0.00000 -0.00885 -0.00877 1.93939 A24 1.90645 0.00002 0.00000 -0.00131 -0.00123 1.90522 A25 1.88599 -0.00008 0.00000 -0.03982 -0.04076 1.84523 A26 1.53377 0.00008 0.00000 -0.00193 -0.00147 1.53230 A27 1.77738 0.00000 0.00000 0.01807 0.01868 1.79606 A28 2.29873 -0.00002 0.00000 0.00926 0.00909 2.30782 A29 1.90591 0.00001 0.00000 0.00164 0.00139 1.90730 A30 1.94668 0.00002 0.00000 0.00571 0.00563 1.95231 A31 1.93945 0.00000 0.00000 -0.00547 -0.00460 1.93485 A32 1.87811 0.00000 0.00000 0.00685 0.00772 1.88583 A33 1.96881 -0.00001 0.00000 0.00128 -0.00160 1.96720 A34 1.83876 0.00000 0.00000 -0.00259 -0.00301 1.83575 A35 1.92743 0.00000 0.00000 -0.00352 -0.00280 1.92462 A36 1.90572 0.00001 0.00000 0.00369 0.00467 1.91039 A37 1.96906 0.00000 0.00000 -0.00110 -0.00422 1.96484 A38 1.93852 0.00000 0.00000 0.00513 0.00619 1.94472 A39 1.87926 0.00000 0.00000 -0.00678 -0.00596 1.87331 A40 1.92689 0.00000 0.00000 0.00343 0.00427 1.93115 A41 1.90626 0.00001 0.00000 -0.00354 -0.00255 1.90372 A42 1.83831 0.00000 0.00000 0.00265 0.00219 1.84050 A43 1.86990 0.00000 0.00000 -0.00174 -0.00228 1.86762 A44 1.86967 -0.00003 0.00000 0.00138 0.00102 1.87068 A45 1.85871 -0.00001 0.00000 -0.00018 -0.00008 1.85863 A46 1.88622 0.00000 0.00000 -0.00182 -0.00176 1.88446 A47 1.89708 -0.00001 0.00000 0.00280 0.00269 1.89977 A48 1.88599 0.00000 0.00000 0.00110 0.00117 1.88716 A49 1.89783 0.00000 0.00000 -0.00443 -0.00454 1.89328 A50 2.03075 0.00001 0.00000 0.00234 0.00234 2.03309 D1 -1.13577 0.00002 0.00000 -0.00515 -0.00487 -1.14064 D2 -2.94988 0.00001 0.00000 -0.00114 -0.00127 -2.95115 D3 0.61555 0.00000 0.00000 0.02644 0.02596 0.64151 D4 1.81477 0.00001 0.00000 -0.00386 -0.00352 1.81124 D5 0.00066 0.00000 0.00000 0.00014 0.00007 0.00074 D6 -2.71709 -0.00001 0.00000 0.02772 0.02730 -2.68979 D7 -0.00092 0.00001 0.00000 0.01594 0.01592 0.01501 D8 2.95121 0.00000 0.00000 0.01319 0.01325 2.96446 D9 -2.95293 0.00002 0.00000 0.01464 0.01457 -2.93836 D10 -0.00080 0.00000 0.00000 0.01190 0.01189 0.01109 D11 -2.94980 0.00001 0.00000 -0.04786 -0.04779 -2.99759 D12 1.00447 0.00000 0.00000 -0.05776 -0.05869 0.94578 D13 -1.00159 -0.00003 0.00000 -0.05549 -0.05544 -1.05704 D14 -0.82046 0.00001 0.00000 -0.04488 -0.04454 -0.86500 D15 3.13381 0.00000 0.00000 -0.05478 -0.05544 3.07837 D16 1.12775 -0.00003 0.00000 -0.05252 -0.05220 1.07555 D17 1.21634 0.00000 0.00000 -0.03690 -0.03626 1.18007 D18 -1.11258 -0.00001 0.00000 -0.04679 -0.04716 -1.15974 D19 -3.11864 -0.00004 0.00000 -0.04453 -0.04392 3.12063 D20 -0.57854 -0.00001 0.00000 -0.11185 -0.11177 -0.69031 D21 -2.75269 0.00000 0.00000 -0.11954 -0.11903 -2.87172 D22 1.52619 0.00000 0.00000 -0.12155 -0.12150 1.40469 D23 1.19565 -0.00003 0.00000 -0.08721 -0.08785 1.10780 D24 -0.97850 -0.00003 0.00000 -0.09490 -0.09511 -1.07361 D25 -2.98281 -0.00003 0.00000 -0.09691 -0.09758 -3.08039 D26 2.96812 -0.00002 0.00000 -0.08531 -0.08554 2.88258 D27 0.79397 -0.00001 0.00000 -0.09300 -0.09280 0.70117 D28 -1.21034 -0.00001 0.00000 -0.09501 -0.09526 -1.30560 D29 1.13696 0.00001 0.00000 -0.00313 -0.00345 1.13350 D30 -1.81370 0.00003 0.00000 -0.00043 -0.00082 -1.81452 D31 2.95182 -0.00001 0.00000 -0.00820 -0.00805 2.94378 D32 0.00117 0.00001 0.00000 -0.00550 -0.00541 -0.00425 D33 -0.62038 -0.00001 0.00000 0.02253 0.02304 -0.59735 D34 2.71215 0.00000 0.00000 0.02524 0.02567 2.73782 D35 -0.99421 -0.00001 0.00000 -0.06067 -0.05986 -1.05407 D36 2.95917 0.00000 0.00000 -0.05961 -0.05942 2.89975 D37 1.01198 -0.00003 0.00000 -0.06582 -0.06574 0.94625 D38 -3.12412 0.00000 0.00000 -0.05618 -0.05570 3.10337 D39 0.82926 0.00001 0.00000 -0.05513 -0.05526 0.77400 D40 -1.11792 -0.00002 0.00000 -0.06133 -0.06158 -1.17950 D41 1.12099 0.00000 0.00000 -0.04888 -0.04867 1.07232 D42 -1.20882 0.00001 0.00000 -0.04783 -0.04823 -1.25705 D43 3.12718 -0.00003 0.00000 -0.05403 -0.05455 3.07264 D44 2.77293 -0.00001 0.00000 -0.11613 -0.11662 2.65631 D45 -1.50558 -0.00001 0.00000 -0.11820 -0.11826 -1.62384 D46 0.59754 0.00000 0.00000 -0.10819 -0.10816 0.48938 D47 0.99320 -0.00002 0.00000 -0.09160 -0.09140 0.90180 D48 2.99789 -0.00003 0.00000 -0.09366 -0.09304 2.90484 D49 -1.18218 -0.00002 0.00000 -0.08365 -0.08295 -1.26513 D50 -0.78029 -0.00001 0.00000 -0.08645 -0.08663 -0.86692 D51 1.22439 -0.00001 0.00000 -0.08852 -0.08827 1.13613 D52 -2.95568 0.00000 0.00000 -0.07851 -0.07817 -3.03385 D53 -0.00604 0.00001 0.00000 0.06963 0.06975 0.06371 D54 1.80552 0.00003 0.00000 0.03223 0.03192 1.83744 D55 -1.92589 0.00005 0.00000 0.06737 0.06729 -1.85860 D56 -1.80724 -0.00003 0.00000 0.01201 0.01244 -1.79481 D57 0.00431 -0.00001 0.00000 -0.02539 -0.02539 -0.02108 D58 2.55609 0.00001 0.00000 0.00976 0.00998 2.56607 D59 1.91559 -0.00002 0.00000 0.04661 0.04685 1.96243 D60 -2.55604 0.00000 0.00000 0.00921 0.00902 -2.54702 D61 -0.00426 0.00002 0.00000 0.04436 0.04439 0.04013 D62 1.89268 0.00007 0.00000 -0.00846 -0.00915 1.88353 D63 -2.77903 -0.00002 0.00000 -0.01021 -0.00999 -2.78903 D64 -0.09320 -0.00002 0.00000 -0.03661 -0.03647 -0.12968 D65 -1.89150 0.00008 0.00000 0.00184 0.00260 -1.88890 D66 0.09997 -0.00001 0.00000 -0.03382 -0.03399 0.06598 D67 2.77883 -0.00001 0.00000 -0.00463 -0.00474 2.77409 D68 -0.01220 0.00000 0.00000 0.14250 0.14236 0.13016 D69 2.16830 0.00000 0.00000 0.15109 0.15066 2.31896 D70 -2.10142 0.00000 0.00000 0.15417 0.15423 -1.94719 D71 -2.19414 0.00001 0.00000 0.15147 0.15175 -2.04239 D72 -0.01365 0.00001 0.00000 0.16006 0.16005 0.14641 D73 1.99982 0.00001 0.00000 0.16315 0.16362 2.16345 D74 2.07504 0.00001 0.00000 0.15444 0.15427 2.22931 D75 -2.02765 0.00001 0.00000 0.16303 0.16258 -1.86507 D76 -0.01418 0.00001 0.00000 0.16612 0.16614 0.15197 D77 0.15153 0.00001 0.00000 0.01522 0.01501 0.16655 D78 2.17428 0.00001 0.00000 0.01552 0.01547 2.18975 D79 -1.89039 0.00001 0.00000 0.01908 0.01901 -1.87138 D80 -0.15404 0.00001 0.00000 0.01086 0.01104 -0.14301 D81 -2.17695 0.00001 0.00000 0.01252 0.01254 -2.16440 D82 1.88738 0.00000 0.00000 0.01180 0.01186 1.89924 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.273540 0.001800 NO RMS Displacement 0.059120 0.001200 NO Predicted change in Energy=-4.568838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646730 0.683604 1.413452 2 6 0 -0.961852 1.350728 0.235060 3 6 0 -1.049501 -1.358771 0.223653 4 6 0 -0.702490 -0.723371 1.406407 5 6 0 0.649049 0.660696 -0.936575 6 1 0 0.353757 1.354249 -1.700599 7 6 0 0.687356 -0.737258 -0.918952 8 1 0 0.418959 -1.475122 -1.649894 9 1 0 -0.924973 -2.436574 0.126711 10 1 0 -0.763754 2.417115 0.138008 11 6 0 -2.041173 -0.735865 -0.728678 12 1 0 -1.846863 -1.061295 -1.768433 13 1 0 -3.049315 -1.132120 -0.483505 14 6 0 -2.060229 0.804063 -0.645430 15 1 0 -2.026547 1.249273 -1.655999 16 1 0 -3.028960 1.132471 -0.209095 17 8 0 1.734504 1.164201 -0.183418 18 8 0 1.763045 -1.163317 -0.113541 19 6 0 2.365716 0.027919 0.463769 20 1 0 -0.308651 -1.288330 2.246694 21 1 0 -0.201482 1.209494 2.252264 22 1 0 3.430000 0.035097 0.197801 23 1 0 2.128626 0.053342 1.535462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390311 0.000000 3 C 2.397736 2.710940 0.000000 4 C 1.408097 2.396082 1.386743 0.000000 5 C 2.683690 2.108050 2.882610 3.038398 0.000000 6 H 3.338869 2.340430 3.610035 3.884025 1.073288 7 C 3.039530 2.900227 2.169907 2.709089 1.398589 8 H 3.896136 3.666759 2.383294 3.341221 2.263511 9 H 3.386537 3.789031 1.089296 2.149927 3.633345 10 H 2.155345 1.088964 3.787651 3.387512 2.497148 11 C 2.923711 2.539212 1.509424 2.520083 3.038238 12 H 3.822222 3.258080 2.166261 3.391665 3.144330 13 H 3.559173 3.322405 2.133237 3.040794 4.134894 14 C 2.500297 1.510145 2.540615 2.895953 2.728645 15 H 3.412536 2.172550 3.360001 3.875924 2.832456 16 H 2.917046 2.125522 3.211201 3.386216 3.778828 17 O 2.907102 2.735005 3.779124 3.468344 1.413852 18 O 3.398505 3.723843 2.839422 2.929617 2.290282 19 C 3.225934 3.588152 3.693815 3.296497 2.303978 20 H 2.167283 3.382007 2.155577 1.086448 3.853452 21 H 1.085546 2.160375 3.380884 2.168513 3.345635 22 H 4.303265 4.584826 4.691424 4.371896 3.067877 23 H 2.848634 3.595178 3.716906 2.938564 2.944315 6 7 8 9 10 6 H 0.000000 7 C 2.257579 0.000000 8 H 2.830577 1.072734 0.000000 9 H 4.398244 2.565286 2.426287 0.000000 10 H 2.399790 3.629456 4.443525 4.856379 0.000000 11 C 3.323988 2.735156 2.728990 2.206808 3.510588 12 H 3.268360 2.692375 2.306351 2.516514 4.111810 13 H 4.386826 3.782624 3.675192 2.566475 4.266982 14 C 2.691359 3.162231 3.514257 3.519479 2.212817 15 H 2.383035 3.443082 3.660993 4.239928 2.485350 16 H 3.703584 4.220283 4.556708 4.156634 2.627156 17 O 2.060199 2.291959 3.293515 4.487157 2.813254 18 O 3.292868 1.409722 2.064986 2.984015 4.389474 19 C 3.239077 2.305277 3.242926 4.125042 3.950691 20 H 4.796158 3.364079 3.968338 2.488503 4.287657 21 H 3.994292 3.825766 4.776918 4.281965 2.498915 22 H 3.848032 3.060353 3.842018 5.007994 4.823396 23 H 3.913388 2.954057 3.925004 4.184343 3.988253 11 12 13 14 15 11 C 0.000000 12 H 1.106684 0.000000 13 H 1.110621 1.761235 0.000000 14 C 1.542294 2.187743 2.180210 0.000000 15 H 2.191099 2.320270 2.844615 1.104806 0.000000 16 H 2.176320 2.939642 2.281247 1.112061 1.764087 17 O 4.261842 4.504586 5.314891 3.839681 4.039955 18 O 3.877264 3.972469 4.826660 4.332540 4.749818 19 C 4.628819 4.890290 5.618325 4.628359 5.027633 20 H 3.487075 4.305681 3.871644 3.976244 4.962017 21 H 4.006856 4.902016 4.591050 3.466402 4.313579 22 H 5.602363 5.737023 6.618768 5.607580 5.889371 23 H 4.810031 5.287972 5.682659 4.781880 5.374117 16 17 18 19 20 16 H 0.000000 17 O 4.763639 0.000000 18 O 5.314422 2.328741 0.000000 19 C 5.547549 1.452039 1.454491 0.000000 20 H 4.392182 4.011837 3.142971 3.473266 0.000000 21 H 3.749514 3.111694 3.884151 3.344448 2.500128 22 H 6.564141 2.072416 2.076504 1.097037 4.463959 23 H 5.550558 2.084199 2.081615 1.097899 2.871630 21 22 23 21 H 0.000000 22 H 4.334476 0.000000 23 H 2.698128 1.866344 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 0.559191 -0.674318 1.456309 2 6 0 0.941643 -1.349865 0.302910 3 6 0 1.029881 1.359514 0.276851 4 6 0 0.615305 0.732591 1.442248 5 6 0 -0.599080 -0.668995 -0.964552 6 1 0 -0.260292 -1.367967 -1.705232 7 6 0 -0.638300 0.729035 -0.959339 8 1 0 -0.328226 1.461672 -1.678960 9 1 0 0.911174 2.436535 0.165056 10 1 0 0.749434 -2.417006 0.202374 11 6 0 2.074741 0.730091 -0.612224 12 1 0 1.940650 1.047880 -1.663785 13 1 0 3.067099 1.128511 -0.312283 14 6 0 2.088926 -0.809184 -0.516811 15 1 0 2.113494 -1.261740 -1.524376 16 1 0 3.030908 -1.134034 -0.023027 17 8 0 -1.726128 -1.167438 -0.271519 18 8 0 -1.758579 1.160515 -0.220344 19 6 0 -2.393536 -0.026729 0.329951 20 1 0 0.173737 1.303488 2.254323 21 1 0 0.066354 -1.194271 2.271890 22 1 0 -3.440734 -0.036256 0.003186 23 1 0 -2.218567 -0.044270 1.413677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561733 1.0866373 0.9987100 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 382.4832579948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006141 0.001539 0.002814 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581210875339E-02 A.U. after 17 cycles NFock= 16 Conv=0.16D-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 -0.000161783 -0.000681875 0.000697505 2 6 0.000064767 -0.000633619 -0.000306271 3 6 0.000716753 -0.001381824 -0.000938882 4 6 -0.000080454 0.000739711 0.000517215 5 6 0.000671382 0.002904531 -0.000487771 6 1 -0.000013305 -0.000128733 -0.001191596 7 6 -0.001221442 -0.000259908 0.001465852 8 1 -0.000213984 -0.000020078 0.000654277 9 1 0.000003700 0.000072405 -0.000018461 10 1 -0.000279268 0.000359507 0.000351673 11 6 0.000058584 -0.000039436 -0.000332374 12 1 -0.000288973 -0.000161985 0.000063263 13 1 0.000000717 0.000284894 0.000309063 14 6 -0.000678952 -0.000209317 -0.000044234 15 1 0.000311424 -0.000233538 -0.000071280 16 1 -0.000058095 0.000147138 -0.000318225 17 8 0.001161057 -0.000616822 0.000374214 18 8 -0.000223154 -0.000220509 -0.000649265 19 6 0.000054898 0.000160460 -0.000169710 20 1 -0.000105102 0.000035181 0.000017563 21 1 -0.000007897 0.000004647 -0.000042777 22 1 0.000032881 -0.000077834 0.000087040 23 1 0.000256245 -0.000042995 0.000033183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904531 RMS 0.000594942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001279602 RMS 0.000344752 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 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10309 0.00097 0.00247 0.00337 0.00437 Eigenvalues --- 0.01041 0.01049 0.01318 0.01713 0.01883 Eigenvalues --- 0.02032 0.02318 0.02388 0.02786 0.02949 Eigenvalues --- 0.02967 0.03203 0.03263 0.03423 0.03639 Eigenvalues --- 0.04312 0.04363 0.04582 0.04783 0.05769 Eigenvalues --- 0.05836 0.06433 0.06524 0.06843 0.06969 Eigenvalues --- 0.07615 0.08874 0.09082 0.09332 0.10108 Eigenvalues --- 0.10267 0.10414 0.11894 0.14199 0.19556 Eigenvalues --- 0.24257 0.24493 0.24540 0.25197 0.25697 Eigenvalues --- 0.25708 0.26071 0.26252 0.26535 0.26781 Eigenvalues --- 0.27022 0.27532 0.30949 0.31716 0.33009 Eigenvalues --- 0.33430 0.34622 0.34897 0.38030 0.42748 Eigenvalues --- 0.45448 0.53154 0.57816 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 -0.60797 -0.60376 0.15245 -0.14764 0.14218 R7 D60 D58 D67 D63 1 0.13754 0.12879 -0.12248 -0.11068 0.11056 RFO step: Lambda0=2.462641359D-06 Lambda=-5.56134363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03605526 RMS(Int)= 0.00072141 Iteration 2 RMS(Cart)= 0.00094745 RMS(Int)= 0.00019164 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00019164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62731 0.00074 0.00000 -0.00233 -0.00221 2.62509 R2 2.66092 -0.00031 0.00000 -0.00066 -0.00046 2.66046 R3 2.05139 -0.00003 0.00000 0.00045 0.00045 2.05184 R4 3.98364 0.00087 0.00000 0.04152 0.04156 4.02519 R5 2.05784 0.00027 0.00000 0.00073 0.00073 2.05857 R6 2.85376 0.00058 0.00000 0.00079 0.00065 2.85441 R7 2.62056 0.00057 0.00000 0.00173 0.00180 2.62237 R8 4.10053 -0.00061 0.00000 -0.03002 -0.03001 4.07052 R9 2.05847 -0.00007 0.00000 -0.00050 -0.00050 2.05798 R10 2.85240 0.00025 0.00000 0.00123 0.00115 2.85355 R11 2.05309 -0.00004 0.00000 -0.00045 -0.00045 2.05264 R12 2.02822 0.00077 0.00000 0.00067 0.00067 2.02889 R13 2.64295 0.00128 0.00000 0.00178 0.00173 2.64468 R14 2.67179 0.00095 0.00000 -0.00203 -0.00210 2.66969 R15 2.02717 -0.00038 0.00000 0.00029 0.00029 2.02746 R16 2.66399 -0.00031 0.00000 0.00099 0.00098 2.66497 R17 2.09133 -0.00006 0.00000 -0.00129 -0.00129 2.09004 R18 2.09877 -0.00003 0.00000 0.00078 0.00078 2.09955 R19 2.91451 -0.00004 0.00000 0.00074 0.00046 2.91497 R20 2.08778 -0.00002 0.00000 0.00096 0.00096 2.08874 R21 2.10149 -0.00003 0.00000 -0.00099 -0.00099 2.10050 R22 2.74396 0.00002 0.00000 0.00073 0.00081 2.74476 R23 2.74859 0.00007 0.00000 -0.00188 -0.00175 2.74684 R24 2.07310 0.00001 0.00000 0.00024 0.00024 2.07334 R25 2.07473 -0.00002 0.00000 -0.00011 -0.00011 2.07461 A1 2.05583 0.00013 0.00000 0.00330 0.00299 2.05882 A2 2.11232 -0.00011 0.00000 -0.00191 -0.00176 2.11056 A3 2.09922 -0.00002 0.00000 -0.00159 -0.00142 2.09779 A4 1.71207 0.00045 0.00000 -0.00217 -0.00221 1.70986 A5 2.09925 -0.00003 0.00000 -0.00263 -0.00252 2.09673 A6 2.07754 -0.00024 0.00000 0.01062 0.01035 2.08789 A7 1.70318 -0.00018 0.00000 0.00387 0.00397 1.70715 A8 1.68430 -0.00001 0.00000 -0.01294 -0.01297 1.67132 A9 2.02066 0.00015 0.00000 -0.00317 -0.00307 2.01758 A10 1.68865 0.00013 0.00000 0.00692 0.00687 1.69552 A11 2.09516 0.00010 0.00000 0.00172 0.00181 2.09696 A12 2.10997 -0.00008 0.00000 -0.00977 -0.00999 2.09998 A13 1.71634 0.00019 0.00000 0.00055 0.00067 1.71702 A14 1.64631 -0.00029 0.00000 0.00690 0.00682 1.65313 A15 2.01228 -0.00004 0.00000 0.00241 0.00245 2.01473 A16 2.06236 0.00000 0.00000 -0.00021 -0.00056 2.06180 A17 2.09597 -0.00004 0.00000 0.00003 0.00021 2.09618 A18 2.10843 0.00005 0.00000 0.00059 0.00076 2.10918 A19 1.54467 0.00073 0.00000 -0.00119 -0.00126 1.54341 A20 1.91889 -0.00127 0.00000 -0.03124 -0.03154 1.88735 A21 1.74572 0.00117 0.00000 0.02994 0.03014 1.77586 A22 2.29482 -0.00013 0.00000 -0.00006 -0.00022 2.29460 A23 1.93939 0.00040 0.00000 0.00733 0.00729 1.94667 A24 1.90522 -0.00044 0.00000 -0.00096 -0.00084 1.90438 A25 1.84523 0.00105 0.00000 0.03257 0.03229 1.87752 A26 1.53230 -0.00095 0.00000 -0.01057 -0.01049 1.52181 A27 1.79606 0.00018 0.00000 -0.01045 -0.01032 1.78574 A28 2.30782 0.00020 0.00000 -0.00374 -0.00363 2.30418 A29 1.90730 -0.00013 0.00000 0.00058 0.00041 1.90771 A30 1.95231 -0.00021 0.00000 -0.00489 -0.00495 1.94735 A31 1.93485 -0.00002 0.00000 0.00188 0.00216 1.93701 A32 1.88583 -0.00003 0.00000 -0.00461 -0.00429 1.88154 A33 1.96720 0.00014 0.00000 0.00281 0.00182 1.96902 A34 1.83575 0.00004 0.00000 0.00209 0.00194 1.83769 A35 1.92462 0.00001 0.00000 0.00158 0.00181 1.92644 A36 1.91039 -0.00016 0.00000 -0.00406 -0.00371 1.90668 A37 1.96484 -0.00002 0.00000 0.00446 0.00337 1.96821 A38 1.94472 -0.00003 0.00000 -0.00387 -0.00349 1.94123 A39 1.87331 0.00010 0.00000 0.00249 0.00276 1.87607 A40 1.93115 0.00005 0.00000 -0.00319 -0.00293 1.92823 A41 1.90372 -0.00011 0.00000 0.00087 0.00125 1.90497 A42 1.84050 0.00000 0.00000 -0.00081 -0.00097 1.83953 A43 1.86762 0.00014 0.00000 0.00242 0.00218 1.86980 A44 1.87068 0.00047 0.00000 -0.00053 -0.00062 1.87006 A45 1.85863 -0.00002 0.00000 -0.00004 0.00002 1.85865 A46 1.88446 0.00005 0.00000 0.00135 0.00136 1.88583 A47 1.89977 0.00017 0.00000 -0.00078 -0.00082 1.89895 A48 1.88716 -0.00003 0.00000 -0.00085 -0.00082 1.88633 A49 1.89328 0.00002 0.00000 0.00292 0.00286 1.89615 A50 2.03309 -0.00017 0.00000 -0.00243 -0.00243 2.03066 D1 -1.14064 -0.00011 0.00000 0.00003 0.00011 -1.14053 D2 -2.95115 -0.00017 0.00000 -0.00245 -0.00250 -2.95365 D3 0.64151 0.00009 0.00000 -0.01365 -0.01379 0.62773 D4 1.81124 -0.00011 0.00000 -0.00126 -0.00116 1.81008 D5 0.00074 -0.00017 0.00000 -0.00374 -0.00377 -0.00303 D6 -2.68979 0.00009 0.00000 -0.01494 -0.01505 -2.70485 D7 0.01501 -0.00013 0.00000 -0.01089 -0.01088 0.00412 D8 2.96446 -0.00007 0.00000 -0.00845 -0.00843 2.95603 D9 -2.93836 -0.00012 0.00000 -0.00956 -0.00958 -2.94794 D10 0.01109 -0.00006 0.00000 -0.00712 -0.00713 0.00396 D11 -2.99759 -0.00029 0.00000 0.02425 0.02419 -2.97340 D12 0.94578 -0.00009 0.00000 0.03472 0.03427 0.98004 D13 -1.05704 0.00030 0.00000 0.03269 0.03278 -1.02426 D14 -0.86500 -0.00026 0.00000 0.02196 0.02202 -0.84298 D15 3.07837 -0.00006 0.00000 0.03243 0.03210 3.11047 D16 1.07555 0.00033 0.00000 0.03040 0.03061 1.10617 D17 1.18007 -0.00014 0.00000 0.01677 0.01694 1.19701 D18 -1.15974 0.00006 0.00000 0.02723 0.02702 -1.13272 D19 3.12063 0.00045 0.00000 0.02521 0.02553 -3.13703 D20 -0.69031 0.00000 0.00000 0.06467 0.06464 -0.62567 D21 -2.87172 -0.00003 0.00000 0.06850 0.06866 -2.80305 D22 1.40469 -0.00007 0.00000 0.07007 0.07008 1.47477 D23 1.10780 0.00047 0.00000 0.05702 0.05673 1.16452 D24 -1.07361 0.00044 0.00000 0.06085 0.06075 -1.01286 D25 -3.08039 0.00039 0.00000 0.06243 0.06216 -3.01823 D26 2.88258 0.00029 0.00000 0.05403 0.05391 2.93649 D27 0.70117 0.00026 0.00000 0.05786 0.05793 0.75911 D28 -1.30560 0.00022 0.00000 0.05944 0.05935 -1.24626 D29 1.13350 -0.00026 0.00000 -0.00210 -0.00223 1.13128 D30 -1.81452 -0.00031 0.00000 -0.00449 -0.00463 -1.81915 D31 2.94378 0.00007 0.00000 0.00332 0.00337 2.94715 D32 -0.00425 0.00003 0.00000 0.00093 0.00096 -0.00329 D33 -0.59735 0.00002 0.00000 -0.01249 -0.01233 -0.60968 D34 2.73782 -0.00003 0.00000 -0.01489 -0.01474 2.72308 D35 -1.05407 0.00017 0.00000 0.03585 0.03617 -1.01790 D36 2.89975 0.00007 0.00000 0.03657 0.03673 2.93648 D37 0.94625 0.00049 0.00000 0.04456 0.04459 0.99083 D38 3.10337 -0.00001 0.00000 0.03224 0.03243 3.13580 D39 0.77400 -0.00011 0.00000 0.03296 0.03299 0.80699 D40 -1.17950 0.00031 0.00000 0.04096 0.04085 -1.13865 D41 1.07232 0.00005 0.00000 0.02830 0.02842 1.10075 D42 -1.25705 -0.00005 0.00000 0.02902 0.02899 -1.22806 D43 3.07264 0.00038 0.00000 0.03702 0.03684 3.10948 D44 2.65631 0.00015 0.00000 0.06804 0.06785 2.72416 D45 -1.62384 0.00018 0.00000 0.06891 0.06888 -1.55496 D46 0.48938 0.00005 0.00000 0.06243 0.06244 0.55181 D47 0.90180 0.00018 0.00000 0.05740 0.05749 0.95929 D48 2.90484 0.00021 0.00000 0.05828 0.05851 2.96335 D49 -1.26513 0.00009 0.00000 0.05180 0.05207 -1.21306 D50 -0.86692 0.00012 0.00000 0.05295 0.05289 -0.81402 D51 1.13613 0.00015 0.00000 0.05382 0.05391 1.19004 D52 -3.03385 0.00003 0.00000 0.04734 0.04748 -2.98637 D53 0.06371 -0.00008 0.00000 -0.04096 -0.04084 0.02287 D54 1.83744 -0.00032 0.00000 -0.02580 -0.02581 1.81162 D55 -1.85860 -0.00073 0.00000 -0.04477 -0.04477 -1.90337 D56 -1.79481 0.00023 0.00000 -0.00700 -0.00689 -1.80170 D57 -0.02108 -0.00001 0.00000 0.00816 0.00814 -0.01294 D58 2.56607 -0.00041 0.00000 -0.01081 -0.01082 2.55525 D59 1.96243 0.00044 0.00000 -0.02169 -0.02154 1.94089 D60 -2.54702 0.00020 0.00000 -0.00653 -0.00651 -2.55354 D61 0.04013 -0.00020 0.00000 -0.02550 -0.02547 0.01466 D62 1.88353 -0.00086 0.00000 0.00035 0.00013 1.88366 D63 -2.78903 0.00047 0.00000 0.01225 0.01233 -2.77670 D64 -0.12968 0.00017 0.00000 0.02161 0.02164 -0.10804 D65 -1.88890 -0.00107 0.00000 -0.01326 -0.01298 -1.90188 D66 0.06598 0.00014 0.00000 0.01881 0.01875 0.08473 D67 2.77409 -0.00004 0.00000 0.00396 0.00398 2.77807 D68 0.13016 0.00000 0.00000 -0.08267 -0.08273 0.04743 D69 2.31896 -0.00001 0.00000 -0.08689 -0.08706 2.23190 D70 -1.94719 -0.00005 0.00000 -0.08916 -0.08916 -2.03634 D71 -2.04239 -0.00009 0.00000 -0.08840 -0.08830 -2.13069 D72 0.14641 -0.00010 0.00000 -0.09262 -0.09263 0.05378 D73 2.16345 -0.00013 0.00000 -0.09488 -0.09473 2.06872 D74 2.22931 -0.00005 0.00000 -0.08947 -0.08952 2.13979 D75 -1.86507 -0.00006 0.00000 -0.09369 -0.09386 -1.95893 D76 0.15197 -0.00010 0.00000 -0.09596 -0.09595 0.05601 D77 0.16655 -0.00007 0.00000 -0.00963 -0.00972 0.15682 D78 2.18975 -0.00009 0.00000 -0.00998 -0.01000 2.17975 D79 -1.87138 -0.00017 0.00000 -0.01263 -0.01267 -1.88405 D80 -0.14301 -0.00007 0.00000 -0.00520 -0.00513 -0.14813 D81 -2.16440 -0.00010 0.00000 -0.00632 -0.00632 -2.17072 D82 1.89924 0.00012 0.00000 -0.00466 -0.00463 1.89460 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.165393 0.001800 NO RMS Displacement 0.036064 0.001200 NO Predicted change in Energy=-3.246800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672634 0.688456 1.420552 2 6 0 -0.988835 1.354453 0.243194 3 6 0 -1.030731 -1.358680 0.224254 4 6 0 -0.697341 -0.719142 1.409812 5 6 0 0.667440 0.695436 -0.922793 6 1 0 0.381400 1.404742 -1.676302 7 6 0 0.671907 -0.704060 -0.921317 8 1 0 0.383412 -1.423945 -1.662682 9 1 0 -0.886301 -2.433350 0.123169 10 1 0 -0.813481 2.426143 0.157076 11 6 0 -2.049855 -0.750601 -0.709461 12 1 0 -1.902215 -1.109821 -1.745031 13 1 0 -3.051787 -1.125380 -0.409352 14 6 0 -2.051344 0.791454 -0.670960 15 1 0 -1.959945 1.203879 -1.692365 16 1 0 -3.036126 1.145840 -0.296617 17 8 0 1.760613 1.162307 -0.159357 18 8 0 1.753563 -1.165983 -0.143222 19 6 0 2.380714 0.001157 0.454536 20 1 0 -0.293229 -1.277527 2.249306 21 1 0 -0.246589 1.220713 2.265609 22 1 0 3.442366 -0.003487 0.177693 23 1 0 2.157488 0.007630 1.529422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389139 0.000000 3 C 2.397942 2.713522 0.000000 4 C 1.407856 2.397032 1.387698 0.000000 5 C 2.699466 2.130041 2.901533 3.050362 0.000000 6 H 3.348815 2.358927 3.639056 3.898547 1.073643 7 C 3.038296 2.889918 2.154027 2.703559 1.399504 8 H 3.883787 3.637983 2.358938 3.332415 2.262716 9 H 3.387407 3.791091 1.089034 2.151666 3.646567 10 H 2.153083 1.089350 3.791647 3.387573 2.520831 11 C 2.916262 2.542552 1.510032 2.514280 3.085487 12 H 3.842732 3.295444 2.167832 3.399616 3.246253 13 H 3.506981 3.291073 2.130857 3.002966 4.172726 14 C 2.507165 1.510488 2.542860 2.906001 2.732111 15 H 3.407797 2.170741 3.332202 3.862083 2.784584 16 H 2.957021 2.127515 3.250467 3.443832 3.783037 17 O 2.939616 2.785396 3.780758 3.470401 1.412738 18 O 3.430855 3.744684 2.815042 2.935730 2.291784 19 C 3.275438 3.637297 3.679693 3.302393 2.305291 20 H 2.166996 3.381667 2.156694 1.086209 3.857160 21 H 1.085786 2.158466 3.381608 2.167626 3.358165 22 H 4.353930 4.635066 4.674111 4.378065 3.065906 23 H 2.912897 3.656181 3.706077 2.948313 2.950708 6 7 8 9 10 6 H 0.000000 7 C 2.258637 0.000000 8 H 2.828721 1.072886 0.000000 9 H 4.424490 2.551354 2.412537 0.000000 10 H 2.415010 3.628702 4.423488 4.860157 0.000000 11 C 3.389880 2.730391 2.698668 2.208795 3.517273 12 H 3.397447 2.732992 2.308581 2.504792 4.160095 13 H 4.448983 3.782262 3.668865 2.585284 4.236055 14 C 2.702791 3.116943 3.437956 3.519564 2.211370 15 H 2.350000 3.340866 3.521031 4.204558 2.495744 16 H 3.694597 4.190691 4.490342 4.196257 2.604835 17 O 2.064491 2.291111 3.293230 4.473782 2.885026 18 O 3.292688 1.410243 2.062187 2.940419 4.425298 19 C 3.241570 2.304415 3.240793 4.087788 4.021432 20 H 4.802093 3.363511 3.972774 2.491609 4.285471 21 H 3.995860 3.834694 4.777298 4.283859 2.494061 22 H 3.845767 3.061711 3.842119 4.964329 4.900588 23 H 3.922126 2.952893 3.922534 4.147358 4.069299 11 12 13 14 15 11 C 0.000000 12 H 1.106002 0.000000 13 H 1.111032 1.762327 0.000000 14 C 1.542536 2.188770 2.177975 0.000000 15 H 2.189561 2.315020 2.874663 1.105312 0.000000 16 H 2.177076 2.910612 2.274070 1.111538 1.763419 17 O 4.299011 4.592737 5.334342 3.863973 4.024225 18 O 3.867707 3.991699 4.812885 4.311309 4.669714 19 C 4.642194 4.941239 5.614931 4.640523 4.989693 20 H 3.481047 4.309488 3.834221 3.987431 4.946927 21 H 3.998611 4.925212 4.530860 3.473448 4.312937 22 H 5.613351 5.786656 6.616441 5.615425 5.842928 23 H 4.825893 5.334034 5.672662 4.813557 5.363224 16 17 18 19 20 16 H 0.000000 17 O 4.798732 0.000000 18 O 5.320637 2.328356 0.000000 19 C 5.587190 1.452466 1.453564 0.000000 20 H 4.458466 3.996589 3.150554 3.464997 0.000000 21 H 3.788420 3.148449 3.936926 3.416141 2.498729 22 H 6.596726 2.073878 2.075196 1.097164 4.457515 23 H 5.621706 2.083930 2.082848 1.097839 2.859350 21 22 23 21 H 0.000000 22 H 4.412080 0.000000 23 H 2.791618 1.864995 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 0.590637 -0.678525 1.462122 2 6 0 0.969847 -1.352529 0.308160 3 6 0 1.013058 1.360419 0.272839 4 6 0 0.616071 0.728971 1.443045 5 6 0 -0.620984 -0.701948 -0.950043 6 1 0 -0.294777 -1.416351 -1.682114 7 6 0 -0.625342 0.697524 -0.958442 8 1 0 -0.297154 1.412362 -1.688088 9 1 0 0.874435 2.434334 0.156712 10 1 0 0.799259 -2.424828 0.220078 11 6 0 2.081021 0.746179 -0.600294 12 1 0 1.989545 1.098232 -1.644770 13 1 0 3.065340 1.123255 -0.249121 14 6 0 2.080229 -0.795575 -0.551157 15 1 0 2.044047 -1.215038 -1.573144 16 1 0 3.043321 -1.147139 -0.121770 17 8 0 -1.753836 -1.163820 -0.243538 18 8 0 -1.747364 1.164527 -0.243068 19 6 0 -2.406021 0.001375 0.327981 20 1 0 0.167304 1.293020 2.255637 21 1 0 0.119526 -1.205060 2.286590 22 1 0 -3.451180 0.003858 -0.005794 23 1 0 -2.241147 0.002350 1.413368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534933 1.0804805 0.9935056 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 382.0949070563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001732 -0.001817 0.000077 Ang= 0.29 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) = -0.612386890424E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-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 0.000099288 0.000003032 -0.000006747 2 6 0.000035290 -0.000000990 -0.000094601 3 6 0.000032499 0.000144204 -0.000131167 4 6 -0.000007209 -0.000017890 0.000030426 5 6 0.000040863 -0.000161580 0.000078825 6 1 0.000013963 0.000045743 0.000091019 7 6 -0.000086354 -0.000141784 -0.000039773 8 1 -0.000012071 0.000050366 -0.000098699 9 1 0.000056150 0.000006338 0.000001303 10 1 -0.000086306 0.000013078 0.000039029 11 6 0.000022027 -0.000044758 0.000022872 12 1 -0.000120104 -0.000045576 -0.000006091 13 1 0.000023140 0.000026754 0.000118804 14 6 0.000057792 -0.000016883 0.000064009 15 1 0.000135177 -0.000051493 -0.000008851 16 1 -0.000021401 0.000071252 -0.000120835 17 8 -0.000172405 0.000088271 0.000056114 18 8 0.000004522 0.000014669 -0.000015526 19 6 -0.000026074 0.000005952 0.000007920 20 1 0.000013046 -0.000004494 0.000005214 21 1 0.000019756 -0.000000322 0.000003994 22 1 0.000003770 0.000004474 0.000001587 23 1 -0.000025361 0.000011637 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172405 RMS 0.000064388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194432 RMS 0.000043520 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10302 0.00072 0.00264 0.00338 0.00434 Eigenvalues --- 0.01041 0.01054 0.01318 0.01715 0.01886 Eigenvalues --- 0.02041 0.02319 0.02386 0.02784 0.02949 Eigenvalues --- 0.02968 0.03200 0.03270 0.03434 0.03640 Eigenvalues --- 0.04325 0.04364 0.04621 0.04894 0.05770 Eigenvalues --- 0.05832 0.06433 0.06525 0.06845 0.06969 Eigenvalues --- 0.07622 0.08875 0.09083 0.09333 0.10115 Eigenvalues --- 0.10269 0.10417 0.11903 0.14226 0.19575 Eigenvalues --- 0.24261 0.24505 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26073 0.26253 0.26536 0.26783 Eigenvalues --- 0.27023 0.27533 0.30965 0.31720 0.33016 Eigenvalues --- 0.33455 0.34628 0.34907 0.38045 0.42761 Eigenvalues --- 0.45464 0.53161 0.57830 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 0.60817 0.60399 -0.15252 0.14744 -0.14148 R7 D60 D58 D67 D63 1 -0.13827 -0.12806 0.12296 0.11142 -0.10963 RFO step: Lambda0=1.945463454D-07 Lambda=-9.22510366D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02810399 RMS(Int)= 0.00045167 Iteration 2 RMS(Cart)= 0.00055258 RMS(Int)= 0.00012162 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62509 0.00001 0.00000 -0.00206 -0.00202 2.62307 R2 2.66046 0.00000 0.00000 0.00045 0.00055 2.66101 R3 2.05184 0.00001 0.00000 0.00063 0.00063 2.05247 R4 4.02519 -0.00019 0.00000 0.03094 0.03091 4.05610 R5 2.05857 0.00000 0.00000 -0.00026 -0.00026 2.05831 R6 2.85441 -0.00006 0.00000 -0.00124 -0.00125 2.85315 R7 2.62237 0.00003 0.00000 0.00156 0.00161 2.62398 R8 4.07052 -0.00007 0.00000 -0.02979 -0.02980 4.04072 R9 2.05798 0.00000 0.00000 0.00060 0.00060 2.05857 R10 2.85355 -0.00007 0.00000 -0.00033 -0.00033 2.85322 R11 2.05264 0.00001 0.00000 -0.00054 -0.00054 2.05210 R12 2.02889 -0.00004 0.00000 -0.00118 -0.00118 2.02771 R13 2.64468 -0.00004 0.00000 -0.00045 -0.00058 2.64410 R14 2.66969 -0.00011 0.00000 -0.00361 -0.00362 2.66607 R15 2.02746 0.00004 0.00000 0.00087 0.00087 2.02833 R16 2.66497 -0.00003 0.00000 0.00339 0.00336 2.66834 R17 2.09004 0.00000 0.00000 -0.00078 -0.00078 2.08926 R18 2.09955 0.00000 0.00000 0.00073 0.00073 2.10028 R19 2.91497 0.00001 0.00000 -0.00003 -0.00006 2.91491 R20 2.08874 0.00000 0.00000 0.00108 0.00108 2.08981 R21 2.10050 0.00000 0.00000 -0.00067 -0.00067 2.09983 R22 2.74476 0.00000 0.00000 0.00159 0.00164 2.74640 R23 2.74684 0.00004 0.00000 -0.00121 -0.00117 2.74567 R24 2.07334 0.00000 0.00000 -0.00011 -0.00011 2.07323 R25 2.07461 0.00001 0.00000 0.00013 0.00013 2.07475 A1 2.05882 -0.00003 0.00000 0.00200 0.00187 2.06070 A2 2.11056 0.00002 0.00000 -0.00092 -0.00086 2.10970 A3 2.09779 0.00001 0.00000 -0.00120 -0.00114 2.09665 A4 1.70986 -0.00005 0.00000 -0.01242 -0.01231 1.69756 A5 2.09673 -0.00001 0.00000 -0.00063 -0.00060 2.09613 A6 2.08789 0.00003 0.00000 0.01007 0.00975 2.09764 A7 1.70715 0.00003 0.00000 0.00921 0.00924 1.71640 A8 1.67132 0.00000 0.00000 -0.01280 -0.01286 1.65847 A9 2.01758 -0.00001 0.00000 -0.00254 -0.00240 2.01518 A10 1.69552 -0.00003 0.00000 0.00884 0.00893 1.70445 A11 2.09696 -0.00002 0.00000 -0.00083 -0.00080 2.09616 A12 2.09998 0.00002 0.00000 -0.00689 -0.00719 2.09279 A13 1.71702 -0.00001 0.00000 -0.00831 -0.00828 1.70874 A14 1.65313 0.00004 0.00000 0.01421 0.01415 1.66728 A15 2.01473 0.00001 0.00000 0.00174 0.00188 2.01661 A16 2.06180 0.00000 0.00000 -0.00230 -0.00241 2.05939 A17 2.09618 0.00000 0.00000 0.00116 0.00121 2.09740 A18 2.10918 0.00000 0.00000 0.00116 0.00121 2.11040 A19 1.54341 -0.00005 0.00000 -0.01580 -0.01562 1.52779 A20 1.88735 0.00009 0.00000 -0.00351 -0.00376 1.88359 A21 1.77586 -0.00015 0.00000 -0.00164 -0.00148 1.77438 A22 2.29460 0.00000 0.00000 0.00865 0.00852 2.30312 A23 1.94667 -0.00004 0.00000 0.00006 -0.00005 1.94662 A24 1.90438 0.00008 0.00000 0.00336 0.00333 1.90771 A25 1.87752 -0.00007 0.00000 0.00403 0.00376 1.88128 A26 1.52181 0.00011 0.00000 0.02006 0.02024 1.54205 A27 1.78574 -0.00005 0.00000 -0.01170 -0.01154 1.77420 A28 2.30418 -0.00004 0.00000 -0.00681 -0.00697 2.29721 A29 1.90771 -0.00001 0.00000 -0.00284 -0.00285 1.90486 A30 1.94735 0.00005 0.00000 0.00149 0.00152 1.94888 A31 1.93701 0.00000 0.00000 0.00254 0.00276 1.93976 A32 1.88154 0.00000 0.00000 -0.00411 -0.00393 1.87761 A33 1.96902 -0.00002 0.00000 0.00023 -0.00043 1.96859 A34 1.83769 0.00000 0.00000 0.00123 0.00113 1.83882 A35 1.92644 0.00001 0.00000 0.00088 0.00107 1.92751 A36 1.90668 0.00001 0.00000 -0.00089 -0.00070 1.90599 A37 1.96821 0.00001 0.00000 0.00148 0.00081 1.96902 A38 1.94123 0.00000 0.00000 -0.00353 -0.00331 1.93792 A39 1.87607 -0.00002 0.00000 0.00369 0.00388 1.87995 A40 1.92823 -0.00002 0.00000 -0.00189 -0.00170 1.92653 A41 1.90497 0.00002 0.00000 0.00168 0.00187 1.90684 A42 1.83953 0.00000 0.00000 -0.00134 -0.00144 1.83809 A43 1.86980 -0.00005 0.00000 -0.00052 -0.00061 1.86919 A44 1.87006 -0.00005 0.00000 -0.00023 -0.00034 1.86972 A45 1.85865 0.00003 0.00000 0.00003 0.00003 1.85868 A46 1.88583 -0.00001 0.00000 0.00049 0.00050 1.88633 A47 1.89895 -0.00002 0.00000 -0.00247 -0.00248 1.89647 A48 1.88633 0.00000 0.00000 -0.00032 -0.00032 1.88602 A49 1.89615 -0.00001 0.00000 0.00165 0.00164 1.89779 A50 2.03066 0.00001 0.00000 0.00059 0.00059 2.03125 D1 -1.14053 0.00000 0.00000 0.00646 0.00656 -1.13397 D2 -2.95365 -0.00001 0.00000 0.00352 0.00349 -2.95016 D3 0.62773 -0.00003 0.00000 -0.01360 -0.01373 0.61399 D4 1.81008 0.00000 0.00000 0.00561 0.00572 1.81580 D5 -0.00303 -0.00001 0.00000 0.00267 0.00265 -0.00038 D6 -2.70485 -0.00003 0.00000 -0.01445 -0.01457 -2.71942 D7 0.00412 -0.00001 0.00000 -0.00667 -0.00668 -0.00255 D8 2.95603 0.00000 0.00000 -0.00647 -0.00646 2.94957 D9 -2.94794 -0.00001 0.00000 -0.00586 -0.00588 -2.95382 D10 0.00396 0.00000 0.00000 -0.00566 -0.00566 -0.00170 D11 -2.97340 0.00006 0.00000 0.02981 0.02984 -2.94356 D12 0.98004 0.00006 0.00000 0.02810 0.02808 1.00813 D13 -1.02426 0.00000 0.00000 0.02642 0.02646 -0.99780 D14 -0.84298 0.00004 0.00000 0.02837 0.02841 -0.81457 D15 3.11047 0.00004 0.00000 0.02665 0.02665 3.13711 D16 1.10617 -0.00002 0.00000 0.02498 0.02503 1.13119 D17 1.19701 0.00003 0.00000 0.02483 0.02493 1.22194 D18 -1.13272 0.00003 0.00000 0.02311 0.02317 -1.10955 D19 -3.13703 -0.00002 0.00000 0.02143 0.02155 -3.11548 D20 -0.62567 0.00005 0.00000 0.05401 0.05405 -0.57162 D21 -2.80305 0.00006 0.00000 0.05814 0.05825 -2.74480 D22 1.47477 0.00007 0.00000 0.05948 0.05950 1.53426 D23 1.16452 0.00000 0.00000 0.03401 0.03391 1.19843 D24 -1.01286 0.00001 0.00000 0.03814 0.03812 -0.97475 D25 -3.01823 0.00002 0.00000 0.03948 0.03936 -2.97886 D26 2.93649 0.00003 0.00000 0.03736 0.03733 2.97382 D27 0.75911 0.00004 0.00000 0.04149 0.04153 0.80064 D28 -1.24626 0.00005 0.00000 0.04283 0.04278 -1.20348 D29 1.13128 0.00003 0.00000 0.00933 0.00926 1.14054 D30 -1.81915 0.00003 0.00000 0.00913 0.00905 -1.81011 D31 2.94715 0.00000 0.00000 0.00480 0.00482 2.95196 D32 -0.00329 -0.00001 0.00000 0.00460 0.00460 0.00132 D33 -0.60968 0.00000 0.00000 -0.01132 -0.01121 -0.62089 D34 2.72308 0.00000 0.00000 -0.01152 -0.01142 2.71165 D35 -1.01790 0.00000 0.00000 0.02561 0.02566 -0.99224 D36 2.93648 0.00002 0.00000 0.02418 0.02410 2.96058 D37 0.99083 -0.00006 0.00000 0.01872 0.01872 1.00955 D38 3.13580 0.00003 0.00000 0.02624 0.02627 -3.12112 D39 0.80699 0.00005 0.00000 0.02481 0.02471 0.83170 D40 -1.13865 -0.00003 0.00000 0.01935 0.01933 -1.11933 D41 1.10075 0.00002 0.00000 0.02290 0.02286 1.12361 D42 -1.22806 0.00003 0.00000 0.02147 0.02130 -1.20676 D43 3.10948 -0.00004 0.00000 0.01601 0.01592 3.12540 D44 2.72416 0.00003 0.00000 0.05512 0.05503 2.77919 D45 -1.55496 0.00003 0.00000 0.05559 0.05560 -1.49936 D46 0.55181 0.00003 0.00000 0.05183 0.05180 0.60362 D47 0.95929 0.00004 0.00000 0.03740 0.03741 0.99670 D48 2.96335 0.00004 0.00000 0.03787 0.03798 3.00133 D49 -1.21306 0.00004 0.00000 0.03410 0.03418 -1.17888 D50 -0.81402 0.00003 0.00000 0.03926 0.03922 -0.77481 D51 1.19004 0.00002 0.00000 0.03973 0.03978 1.22982 D52 -2.98637 0.00003 0.00000 0.03596 0.03598 -2.95038 D53 0.02287 -0.00002 0.00000 -0.03272 -0.03273 -0.00986 D54 1.81162 0.00004 0.00000 -0.00332 -0.00348 1.80815 D55 -1.90337 0.00007 0.00000 -0.01983 -0.01988 -1.92324 D56 -1.80170 -0.00005 0.00000 -0.01121 -0.01106 -1.81276 D57 -0.01294 0.00002 0.00000 0.01819 0.01820 0.00525 D58 2.55525 0.00005 0.00000 0.00168 0.00180 2.55705 D59 1.94089 -0.00012 0.00000 -0.03474 -0.03471 1.90618 D60 -2.55354 -0.00005 0.00000 -0.00534 -0.00546 -2.55900 D61 0.01466 -0.00002 0.00000 -0.02184 -0.02186 -0.00720 D62 1.88366 0.00008 0.00000 0.01213 0.01195 1.89561 D63 -2.77670 -0.00004 0.00000 -0.00589 -0.00581 -2.78251 D64 -0.10804 0.00002 0.00000 0.01556 0.01561 -0.09242 D65 -1.90188 0.00013 0.00000 0.02137 0.02150 -1.88038 D66 0.08473 0.00002 0.00000 0.01919 0.01916 0.10389 D67 2.77807 0.00001 0.00000 0.00367 0.00357 2.78164 D68 0.04743 -0.00006 0.00000 -0.06812 -0.06810 -0.02067 D69 2.23190 -0.00006 0.00000 -0.07312 -0.07318 2.15872 D70 -2.03634 -0.00006 0.00000 -0.07483 -0.07478 -2.11112 D71 -2.13069 -0.00006 0.00000 -0.07231 -0.07224 -2.20293 D72 0.05378 -0.00006 0.00000 -0.07731 -0.07731 -0.02354 D73 2.06872 -0.00006 0.00000 -0.07902 -0.07892 1.98980 D74 2.13979 -0.00006 0.00000 -0.07377 -0.07381 2.06598 D75 -1.95893 -0.00007 0.00000 -0.07878 -0.07888 -2.03781 D76 0.05601 -0.00006 0.00000 -0.08049 -0.08049 -0.02447 D77 0.15682 -0.00001 0.00000 -0.00370 -0.00372 0.15311 D78 2.17975 0.00001 0.00000 -0.00382 -0.00382 2.17592 D79 -1.88405 0.00000 0.00000 -0.00440 -0.00440 -1.88845 D80 -0.14813 -0.00001 0.00000 -0.00933 -0.00931 -0.15745 D81 -2.17072 -0.00001 0.00000 -0.00976 -0.00975 -2.18047 D82 1.89460 -0.00002 0.00000 -0.01137 -0.01137 1.88323 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.133413 0.001800 NO RMS Displacement 0.028092 0.001200 NO Predicted change in Energy=-5.099063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678214 0.696882 1.419379 2 6 0 -1.007189 1.361020 0.245738 3 6 0 -1.007948 -1.351899 0.219265 4 6 0 -0.676865 -0.711196 1.405840 5 6 0 0.674263 0.706632 -0.916808 6 1 0 0.391974 1.436624 -1.650833 7 6 0 0.665334 -0.692390 -0.937163 8 1 0 0.376247 -1.392479 -1.697672 9 1 0 -0.848880 -2.424488 0.114697 10 1 0 -0.847998 2.435358 0.163016 11 6 0 -2.056531 -0.757539 -0.690063 12 1 0 -1.954419 -1.142434 -1.721450 13 1 0 -3.047986 -1.116496 -0.338753 14 6 0 -2.045153 0.784922 -0.687168 15 1 0 -1.913045 1.171045 -1.714996 16 1 0 -3.039017 1.158063 -0.358953 17 8 0 1.756481 1.154722 -0.130396 18 8 0 1.749210 -1.173502 -0.170642 19 6 0 2.371424 -0.022124 0.460412 20 1 0 -0.256682 -1.264626 2.240341 21 1 0 -0.260245 1.234352 2.265594 22 1 0 3.435341 -0.021074 0.192608 23 1 0 2.138390 -0.039141 1.533170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388070 0.000000 3 C 2.397187 2.713049 0.000000 4 C 1.408144 2.397714 1.388552 0.000000 5 C 2.699455 2.146396 2.891029 3.038170 0.000000 6 H 3.334475 2.358041 3.637707 3.885718 1.073018 7 C 3.047702 2.900531 2.138259 2.700281 1.399199 8 H 3.897861 3.643143 2.364802 3.347383 2.259387 9 H 3.387370 3.791082 1.089350 2.152210 3.631512 10 H 2.151644 1.089213 3.791050 3.387433 2.543971 11 C 2.909440 2.542663 1.509856 2.509669 3.106839 12 H 3.857018 3.321800 2.169345 3.405592 3.313075 13 H 3.463407 3.262601 2.128040 2.971546 4.184864 14 C 2.512730 1.509824 2.542325 2.913977 2.730217 15 H 3.402050 2.168211 3.305422 3.848453 2.747171 16 H 2.991411 2.129593 3.280166 3.491187 3.781989 17 O 2.922184 2.796767 3.747997 3.429700 1.410824 18 O 3.452375 3.767613 2.790300 2.929993 2.290672 19 C 3.276718 3.657075 3.639589 3.265076 2.303948 20 H 2.167760 3.381674 2.157954 1.085923 3.836679 21 H 1.086118 2.157265 3.381600 2.167466 3.358493 22 H 4.352213 4.652857 4.638386 4.342630 3.063316 23 H 2.913407 3.675949 3.653646 2.897159 2.949955 6 7 8 9 10 6 H 0.000000 7 C 2.262024 0.000000 8 H 2.829534 1.073345 0.000000 9 H 4.423234 2.529706 2.418813 0.000000 10 H 2.413514 3.644636 4.428686 4.860085 0.000000 11 C 3.425289 2.733834 2.708658 2.210152 3.518932 12 H 3.487418 2.771417 2.344161 2.497461 4.192370 13 H 4.480324 3.785063 3.694346 2.598562 4.208014 14 C 2.700547 3.097045 3.409599 3.517721 2.209056 15 H 2.321155 3.274973 3.436977 4.172299 2.501947 16 H 3.676718 4.180995 4.467825 4.225602 2.589304 17 O 2.062299 2.292008 3.293878 4.433816 2.917092 18 O 3.293298 1.412024 2.065139 2.897664 4.458776 19 C 3.240914 2.305042 3.242827 4.032521 4.061077 20 H 4.781082 3.357692 3.990600 2.492858 4.284252 21 H 3.975514 3.850544 4.797170 4.284852 2.491727 22 H 3.845158 3.065940 3.848631 4.912944 4.937806 23 H 3.919914 2.949437 3.921099 4.077466 4.113269 11 12 13 14 15 11 C 0.000000 12 H 1.105590 0.000000 13 H 1.111419 1.763069 0.000000 14 C 1.542506 2.189218 2.177719 0.000000 15 H 2.188724 2.313858 2.900859 1.105882 0.000000 16 H 2.178175 2.885314 2.274666 1.111182 1.762622 17 O 4.302212 4.645337 5.318340 3.859943 3.997079 18 O 3.863481 4.015326 4.800479 4.301094 4.614547 19 C 4.633704 4.972779 5.586262 4.634049 4.951033 20 H 3.476185 4.311964 3.803294 3.996196 4.931604 21 H 3.991263 4.941241 4.481139 3.479466 4.310551 22 H 5.610895 5.828428 6.596652 5.608872 5.802183 23 H 4.801689 5.344239 5.618121 4.807391 5.331909 16 17 18 19 20 16 H 0.000000 17 O 4.800942 0.000000 18 O 5.329050 2.328584 0.000000 19 C 5.597953 1.453333 1.452945 0.000000 20 H 4.512997 3.940363 3.137633 3.408650 0.000000 21 H 3.823041 3.132777 3.971261 3.429738 2.499108 22 H 6.603930 2.074946 2.074386 1.097105 4.401211 23 H 5.640831 2.082935 2.083558 1.097909 2.781775 21 22 23 21 H 0.000000 22 H 4.419358 0.000000 23 H 2.812771 1.865346 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 0.598833 -0.719704 1.444874 2 6 0 0.998387 -1.358864 0.279297 3 6 0 0.978759 1.354003 0.303866 4 6 0 0.586894 0.688331 1.457729 5 6 0 -0.620515 -0.694048 -0.963360 6 1 0 -0.291671 -1.407816 -1.693952 7 6 0 -0.621736 0.705136 -0.956903 8 1 0 -0.296149 1.421705 -1.686690 9 1 0 0.817159 2.427262 0.210691 10 1 0 0.852746 -2.432502 0.167601 11 6 0 2.081396 0.784564 -0.556133 12 1 0 2.034128 1.188471 -1.584216 13 1 0 3.048686 1.143634 -0.143010 14 6 0 2.082307 -0.757710 -0.582851 15 1 0 2.011107 -1.124938 -1.623548 16 1 0 3.059199 -1.130125 -0.206398 17 8 0 -1.741443 -1.164716 -0.247529 18 8 0 -1.750697 1.163845 -0.243569 19 6 0 -2.397986 -0.003763 0.329805 20 1 0 0.116171 1.222680 2.277558 21 1 0 0.138459 -1.276236 2.256033 22 1 0 -3.445186 -0.007111 0.002694 23 1 0 -2.225564 -0.005721 1.414088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533932 1.0838199 0.9963225 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 382.2691799386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.011468 0.001128 -0.003878 Ang= -1.39 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) = -0.613854414786E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000159152 0.000019994 -0.000079481 2 6 -0.000197843 -0.000040419 0.000303921 3 6 0.000083815 -0.000320901 0.000172989 4 6 -0.000161312 -0.000002540 -0.000044748 5 6 0.000065384 0.000359632 -0.000143259 6 1 -0.000040703 -0.000098934 -0.000181891 7 6 0.000075988 0.000482798 0.000158555 8 1 -0.000025390 -0.000071782 0.000216021 9 1 -0.000051020 -0.000006655 0.000005346 10 1 0.000083834 -0.000023555 -0.000047858 11 6 -0.000024097 0.000055202 -0.000083109 12 1 0.000053312 0.000032397 0.000004572 13 1 -0.000014457 0.000001557 -0.000049128 14 6 -0.000084907 0.000003742 -0.000084997 15 1 -0.000067590 0.000030080 0.000002568 16 1 -0.000000560 -0.000055315 0.000050340 17 8 0.000329337 -0.000199850 -0.000076838 18 8 0.000004241 -0.000120328 -0.000049290 19 6 0.000080731 -0.000016443 -0.000047128 20 1 -0.000013608 0.000004194 -0.000014737 21 1 -0.000022210 -0.000000961 -0.000013024 22 1 -0.000003759 -0.000016274 -0.000003771 23 1 0.000089966 -0.000015640 0.000004947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482798 RMS 0.000125883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427641 RMS 0.000093684 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 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10215 0.00105 0.00236 0.00336 0.00431 Eigenvalues --- 0.01040 0.01057 0.01318 0.01717 0.01889 Eigenvalues --- 0.02178 0.02320 0.02389 0.02820 0.02954 Eigenvalues --- 0.02968 0.03202 0.03266 0.03525 0.03641 Eigenvalues --- 0.04335 0.04363 0.04757 0.05099 0.05774 Eigenvalues --- 0.05833 0.06433 0.06533 0.06852 0.06969 Eigenvalues --- 0.07620 0.08875 0.09083 0.09333 0.10116 Eigenvalues --- 0.10272 0.10420 0.11903 0.14236 0.19600 Eigenvalues --- 0.24260 0.24505 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26076 0.26254 0.26535 0.26783 Eigenvalues --- 0.27024 0.27533 0.30967 0.31723 0.33022 Eigenvalues --- 0.33456 0.34634 0.34927 0.38077 0.42767 Eigenvalues --- 0.45465 0.53181 0.57836 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 0.61215 0.60037 -0.15178 0.14711 -0.13953 R7 D60 D58 D67 D63 1 -0.13820 -0.13091 0.12245 0.11547 -0.10857 RFO step: Lambda0=9.747648715D-07 Lambda=-3.22050834D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00922623 RMS(Int)= 0.00004266 Iteration 2 RMS(Cart)= 0.00005433 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62307 -0.00007 0.00000 0.00049 0.00049 2.62356 R2 2.66101 0.00005 0.00000 -0.00037 -0.00037 2.66064 R3 2.05247 -0.00002 0.00000 -0.00019 -0.00019 2.05228 R4 4.05610 0.00043 0.00000 -0.00812 -0.00813 4.04797 R5 2.05831 -0.00001 0.00000 0.00002 0.00002 2.05833 R6 2.85315 0.00008 0.00000 0.00057 0.00056 2.85372 R7 2.62398 -0.00011 0.00000 -0.00041 -0.00041 2.62357 R8 4.04072 0.00014 0.00000 0.00695 0.00695 4.04768 R9 2.05857 0.00000 0.00000 -0.00025 -0.00025 2.05832 R10 2.85322 0.00011 0.00000 0.00048 0.00048 2.85370 R11 2.05210 -0.00002 0.00000 0.00017 0.00017 2.05227 R12 2.02771 0.00007 0.00000 0.00045 0.00045 2.02816 R13 2.64410 0.00004 0.00000 0.00029 0.00028 2.64438 R14 2.66607 0.00024 0.00000 0.00120 0.00120 2.66727 R15 2.02833 -0.00010 0.00000 -0.00021 -0.00021 2.02812 R16 2.66834 0.00007 0.00000 -0.00108 -0.00108 2.66726 R17 2.08926 -0.00001 0.00000 0.00016 0.00016 2.08943 R18 2.10028 0.00000 0.00000 -0.00023 -0.00023 2.10005 R19 2.91491 -0.00005 0.00000 0.00009 0.00009 2.91501 R20 2.08981 0.00000 0.00000 -0.00035 -0.00035 2.08947 R21 2.09983 0.00000 0.00000 0.00018 0.00018 2.10001 R22 2.74640 0.00002 0.00000 -0.00051 -0.00051 2.74589 R23 2.74567 -0.00008 0.00000 0.00023 0.00023 2.74590 R24 2.07323 0.00000 0.00000 0.00010 0.00010 2.07333 R25 2.07475 -0.00001 0.00000 -0.00011 -0.00011 2.07463 A1 2.06070 0.00006 0.00000 -0.00039 -0.00040 2.06030 A2 2.10970 -0.00004 0.00000 0.00017 0.00018 2.10988 A3 2.09665 -0.00003 0.00000 0.00028 0.00029 2.09694 A4 1.69756 0.00013 0.00000 0.00488 0.00490 1.70245 A5 2.09613 0.00003 0.00000 0.00044 0.00044 2.09657 A6 2.09764 -0.00005 0.00000 -0.00303 -0.00306 2.09458 A7 1.71640 -0.00007 0.00000 -0.00396 -0.00396 1.71244 A8 1.65847 -0.00003 0.00000 0.00346 0.00345 1.66192 A9 2.01518 0.00001 0.00000 0.00074 0.00075 2.01594 A10 1.70445 0.00009 0.00000 -0.00192 -0.00191 1.70253 A11 2.09616 0.00005 0.00000 0.00052 0.00052 2.09669 A12 2.09279 -0.00004 0.00000 0.00152 0.00149 2.09429 A13 1.70874 0.00004 0.00000 0.00331 0.00332 1.71205 A14 1.66728 -0.00012 0.00000 -0.00497 -0.00498 1.66231 A15 2.01661 -0.00002 0.00000 -0.00056 -0.00054 2.01607 A16 2.05939 -0.00002 0.00000 0.00084 0.00084 2.06022 A17 2.09740 0.00001 0.00000 -0.00043 -0.00042 2.09697 A18 2.11040 0.00000 0.00000 -0.00046 -0.00046 2.10994 A19 1.52779 0.00007 0.00000 0.00498 0.00499 1.53278 A20 1.88359 -0.00023 0.00000 -0.00119 -0.00121 1.88238 A21 1.77438 0.00039 0.00000 0.00523 0.00524 1.77962 A22 2.30312 0.00001 0.00000 -0.00352 -0.00353 2.29959 A23 1.94662 0.00009 0.00000 0.00063 0.00060 1.94722 A24 1.90771 -0.00017 0.00000 -0.00150 -0.00150 1.90620 A25 1.88128 0.00019 0.00000 0.00148 0.00145 1.88274 A26 1.54205 -0.00027 0.00000 -0.00941 -0.00939 1.53266 A27 1.77420 0.00012 0.00000 0.00506 0.00507 1.77927 A28 2.29721 0.00009 0.00000 0.00241 0.00239 2.29960 A29 1.90486 0.00003 0.00000 0.00133 0.00132 1.90618 A30 1.94888 -0.00014 0.00000 -0.00163 -0.00162 1.94726 A31 1.93976 0.00000 0.00000 -0.00074 -0.00073 1.93904 A32 1.87761 -0.00001 0.00000 0.00100 0.00102 1.87862 A33 1.96859 0.00004 0.00000 0.00036 0.00031 1.96890 A34 1.83882 0.00001 0.00000 -0.00024 -0.00025 1.83857 A35 1.92751 -0.00002 0.00000 -0.00035 -0.00034 1.92717 A36 1.90599 -0.00002 0.00000 -0.00001 0.00000 1.90599 A37 1.96902 -0.00003 0.00000 -0.00008 -0.00013 1.96889 A38 1.93792 0.00000 0.00000 0.00096 0.00098 1.93889 A39 1.87995 0.00004 0.00000 -0.00114 -0.00112 1.87883 A40 1.92653 0.00003 0.00000 0.00056 0.00057 1.92711 A41 1.90684 -0.00003 0.00000 -0.00079 -0.00077 1.90606 A42 1.83809 0.00000 0.00000 0.00044 0.00043 1.83852 A43 1.86919 0.00013 0.00000 0.00061 0.00061 1.86980 A44 1.86972 0.00011 0.00000 0.00009 0.00008 1.86980 A45 1.85868 -0.00010 0.00000 0.00002 0.00002 1.85870 A46 1.88633 0.00004 0.00000 -0.00019 -0.00019 1.88614 A47 1.89647 0.00006 0.00000 0.00098 0.00098 1.89745 A48 1.88602 0.00000 0.00000 0.00006 0.00006 1.88608 A49 1.89779 0.00004 0.00000 -0.00029 -0.00029 1.89750 A50 2.03125 -0.00004 0.00000 -0.00054 -0.00054 2.03071 D1 -1.13397 0.00001 0.00000 -0.00202 -0.00200 -1.13598 D2 -2.95016 0.00001 0.00000 -0.00050 -0.00050 -2.95066 D3 0.61399 0.00004 0.00000 0.00435 0.00434 0.61833 D4 1.81580 0.00000 0.00000 -0.00160 -0.00159 1.81422 D5 -0.00038 0.00000 0.00000 -0.00008 -0.00008 -0.00046 D6 -2.71942 0.00003 0.00000 0.00477 0.00476 -2.71466 D7 -0.00255 0.00001 0.00000 0.00221 0.00221 -0.00035 D8 2.94957 -0.00002 0.00000 0.00187 0.00187 2.95144 D9 -2.95382 0.00002 0.00000 0.00180 0.00180 -2.95202 D10 -0.00170 -0.00001 0.00000 0.00147 0.00147 -0.00023 D11 -2.94356 -0.00012 0.00000 -0.01051 -0.01051 -2.95407 D12 1.00813 -0.00010 0.00000 -0.00843 -0.00842 0.99970 D13 -0.99780 0.00000 0.00000 -0.00867 -0.00865 -1.00645 D14 -0.81457 -0.00007 0.00000 -0.00978 -0.00978 -0.82436 D15 3.13711 -0.00005 0.00000 -0.00770 -0.00770 3.12942 D16 1.13119 0.00005 0.00000 -0.00794 -0.00793 1.12326 D17 1.22194 -0.00008 0.00000 -0.00898 -0.00898 1.21296 D18 -1.10955 -0.00006 0.00000 -0.00691 -0.00690 -1.11645 D19 -3.11548 0.00004 0.00000 -0.00714 -0.00713 -3.12260 D20 -0.57162 -0.00004 0.00000 -0.01581 -0.01580 -0.58742 D21 -2.74480 -0.00006 0.00000 -0.01723 -0.01722 -2.76202 D22 1.53426 -0.00007 0.00000 -0.01761 -0.01761 1.51666 D23 1.19843 0.00007 0.00000 -0.00858 -0.00859 1.18985 D24 -0.97475 0.00006 0.00000 -0.01000 -0.01000 -0.98475 D25 -2.97886 0.00004 0.00000 -0.01038 -0.01039 -2.98926 D26 2.97382 -0.00002 0.00000 -0.01115 -0.01115 2.96267 D27 0.80064 -0.00004 0.00000 -0.01257 -0.01257 0.78807 D28 -1.20348 -0.00005 0.00000 -0.01295 -0.01296 -1.21644 D29 1.14054 -0.00010 0.00000 -0.00433 -0.00433 1.13621 D30 -1.81011 -0.00008 0.00000 -0.00399 -0.00400 -1.81411 D31 2.95196 0.00001 0.00000 -0.00145 -0.00145 2.95052 D32 0.00132 0.00003 0.00000 -0.00112 -0.00111 0.00020 D33 -0.62089 -0.00001 0.00000 0.00234 0.00234 -0.61854 D34 2.71165 0.00001 0.00000 0.00267 0.00268 2.71433 D35 -0.99224 0.00005 0.00000 -0.00647 -0.00647 -0.99871 D36 2.96058 0.00002 0.00000 -0.00556 -0.00557 2.95501 D37 1.00955 0.00021 0.00000 -0.00217 -0.00216 1.00739 D38 -3.12112 -0.00004 0.00000 -0.00735 -0.00735 -3.12847 D39 0.83170 -0.00007 0.00000 -0.00644 -0.00645 0.82525 D40 -1.11933 0.00013 0.00000 -0.00305 -0.00305 -1.12237 D41 1.12361 0.00000 0.00000 -0.00635 -0.00636 1.11724 D42 -1.20676 -0.00003 0.00000 -0.00544 -0.00546 -1.21222 D43 3.12540 0.00016 0.00000 -0.00206 -0.00206 3.12334 D44 2.77919 0.00000 0.00000 -0.01485 -0.01485 2.76434 D45 -1.49936 0.00000 0.00000 -0.01496 -0.01495 -1.51432 D46 0.60362 -0.00001 0.00000 -0.01407 -0.01407 0.58954 D47 0.99670 -0.00003 0.00000 -0.00990 -0.00990 0.98680 D48 3.00133 -0.00002 0.00000 -0.01001 -0.01000 2.99133 D49 -1.17888 -0.00003 0.00000 -0.00913 -0.00912 -1.18800 D50 -0.77481 -0.00001 0.00000 -0.01100 -0.01101 -0.78581 D51 1.22982 0.00000 0.00000 -0.01111 -0.01111 1.21872 D52 -2.95038 -0.00001 0.00000 -0.01023 -0.01023 -2.96061 D53 -0.00986 0.00001 0.00000 0.00925 0.00925 -0.00061 D54 1.80815 -0.00015 0.00000 -0.00157 -0.00159 1.80656 D55 -1.92324 -0.00024 0.00000 0.00207 0.00207 -1.92118 D56 -1.81276 0.00013 0.00000 0.00514 0.00516 -1.80760 D57 0.00525 -0.00003 0.00000 -0.00568 -0.00568 -0.00043 D58 2.55705 -0.00012 0.00000 -0.00204 -0.00203 2.55502 D59 1.90618 0.00027 0.00000 0.01402 0.01402 1.92020 D60 -2.55900 0.00011 0.00000 0.00320 0.00318 -2.55581 D61 -0.00720 0.00002 0.00000 0.00684 0.00684 -0.00037 D62 1.89561 -0.00014 0.00000 -0.00323 -0.00325 1.89236 D63 -2.78251 0.00011 0.00000 0.00447 0.00448 -2.77803 D64 -0.09242 -0.00001 0.00000 -0.00380 -0.00379 -0.09622 D65 -1.88038 -0.00031 0.00000 -0.01163 -0.01162 -1.89200 D66 0.10389 -0.00003 0.00000 -0.00709 -0.00709 0.09680 D67 2.78164 -0.00003 0.00000 -0.00297 -0.00298 2.77866 D68 -0.02067 0.00005 0.00000 0.01925 0.01926 -0.00142 D69 2.15872 0.00004 0.00000 0.02089 0.02089 2.17961 D70 -2.11112 0.00004 0.00000 0.02128 0.02128 -2.08984 D71 -2.20293 0.00003 0.00000 0.02024 0.02024 -2.18269 D72 -0.02354 0.00003 0.00000 0.02188 0.02188 -0.00166 D73 1.98980 0.00002 0.00000 0.02226 0.02227 2.01207 D74 2.06598 0.00004 0.00000 0.02074 0.02073 2.08671 D75 -2.03781 0.00004 0.00000 0.02237 0.02237 -2.01545 D76 -0.02447 0.00003 0.00000 0.02276 0.02276 -0.00171 D77 0.15311 -0.00001 0.00000 -0.00056 -0.00056 0.15255 D78 2.17592 -0.00004 0.00000 -0.00057 -0.00057 2.17535 D79 -1.88845 -0.00004 0.00000 -0.00072 -0.00072 -1.88917 D80 -0.15745 0.00003 0.00000 0.00468 0.00468 -0.15277 D81 -2.18047 0.00004 0.00000 0.00486 0.00486 -2.17561 D82 1.88323 0.00006 0.00000 0.00569 0.00569 1.88892 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.042434 0.001800 NO RMS Displacement 0.009223 0.001200 NO Predicted change in Energy=-1.576303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680619 0.694110 1.421319 2 6 0 -1.003347 1.358970 0.246045 3 6 0 -1.015277 -1.354300 0.221438 4 6 0 -0.686588 -0.713768 1.408518 5 6 0 0.672944 0.705127 -0.916329 6 1 0 0.389283 1.428214 -1.656973 7 6 0 0.666265 -0.694142 -0.929434 8 1 0 0.375468 -1.400484 -1.683322 9 1 0 -0.860072 -2.427432 0.118044 10 1 0 -0.839065 2.432482 0.162463 11 6 0 -2.054301 -0.755953 -0.696629 12 1 0 -1.937735 -1.133485 -1.729296 13 1 0 -3.049431 -1.119542 -0.361208 14 6 0 -2.046783 0.786528 -0.683484 15 1 0 -1.924742 1.180383 -1.709425 16 1 0 -3.038881 1.154120 -0.343550 17 8 0 1.761551 1.157272 -0.139979 18 8 0 1.750724 -1.171081 -0.162182 19 6 0 2.378997 -0.015582 0.455477 20 1 0 -0.272803 -1.268588 2.245405 21 1 0 -0.262393 1.230063 2.268241 22 1 0 3.441001 -0.017929 0.179980 23 1 0 2.154298 -0.024751 1.530046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388331 0.000000 3 C 2.397436 2.713408 0.000000 4 C 1.407949 2.397482 1.388336 0.000000 5 C 2.701269 2.142096 2.895832 3.044093 0.000000 6 H 3.340581 2.359172 3.639176 3.891378 1.073254 7 C 3.044238 2.895621 2.141938 2.701225 1.399346 8 H 3.891201 3.638430 2.358901 3.340511 2.260613 9 H 3.387441 3.791273 1.089215 2.152223 3.637718 10 H 2.152152 1.089221 3.791339 3.387446 2.536478 11 C 2.911252 2.542840 1.510112 2.510789 3.101756 12 H 3.853157 3.314722 2.169113 3.404028 3.295005 13 H 3.475343 3.270816 2.128937 2.979867 4.182542 14 C 2.511004 1.510123 2.542840 2.911613 2.730890 15 H 3.403800 2.169037 3.313605 3.852583 2.757325 16 H 2.981236 2.129080 3.272057 3.477359 3.782501 17 O 2.935365 2.798992 3.761568 3.448481 1.411460 18 O 3.449325 3.762009 2.798480 2.935425 2.291398 19 C 3.285995 3.656980 3.656232 3.285355 2.304753 20 H 2.167399 3.381597 2.157558 1.086013 3.845328 21 H 1.086018 2.157523 3.381593 2.167382 3.360341 22 H 4.362989 4.653219 4.652528 4.362394 3.063795 23 H 2.926660 3.678867 3.677820 2.925773 2.951589 6 7 8 9 10 6 H 0.000000 7 C 2.260625 0.000000 8 H 2.828855 1.073233 0.000000 9 H 4.424656 2.535983 2.413731 0.000000 10 H 2.414072 3.637861 4.424211 4.860162 0.000000 11 C 3.415253 2.731209 2.700512 2.209913 3.518659 12 H 3.461581 2.759279 2.329015 2.499664 4.183533 13 H 4.471557 3.782889 3.681963 2.594908 4.216258 14 C 2.700715 3.100565 3.413209 3.518560 2.209836 15 H 2.327849 3.291739 3.457242 4.182043 2.500082 16 H 3.681374 4.181798 4.469762 4.217557 2.594118 17 O 2.063444 2.291424 3.293213 4.448549 2.912188 18 O 3.293062 1.411452 2.063448 2.910876 4.449502 19 C 3.241289 2.304750 3.241379 4.052462 4.053985 20 H 4.789537 3.360274 3.984036 2.492683 4.284533 21 H 3.983874 3.845789 4.789728 4.284605 2.492521 22 H 3.844309 3.063857 3.844586 4.930392 4.931915 23 H 3.922178 2.951503 3.922067 4.105247 4.107128 11 12 13 14 15 11 C 0.000000 12 H 1.105676 0.000000 13 H 1.111300 1.762875 0.000000 14 C 1.542555 2.189078 2.177675 0.000000 15 H 2.189049 2.313990 2.893488 1.105699 0.000000 16 H 2.177714 2.892395 2.273755 1.111277 1.762841 17 O 4.304767 4.632301 5.327136 3.864745 4.006550 18 O 3.864736 4.007741 4.804555 4.304073 4.629513 19 C 4.640003 4.965593 5.599422 4.639842 4.963798 20 H 3.477369 4.311438 3.811339 3.993607 4.936298 21 H 3.993200 4.936946 4.494689 3.477564 4.311345 22 H 5.613508 5.815548 6.605463 5.613242 5.813518 23 H 4.817162 5.347648 5.643953 4.817361 5.346502 16 17 18 19 20 16 H 0.000000 17 O 4.804747 0.000000 18 O 5.327266 2.328484 0.000000 19 C 5.600004 1.453064 1.453068 0.000000 20 H 4.497042 3.964020 3.146529 3.435973 0.000000 21 H 3.812624 3.146613 3.965487 3.437249 2.498778 22 H 6.605804 2.074614 2.074577 1.097158 4.429725 23 H 5.645281 2.083366 2.083406 1.097849 2.819520 21 22 23 21 H 0.000000 22 H 4.430964 0.000000 23 H 2.821327 1.865027 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 0.601540 -0.704217 1.452638 2 6 0 0.991100 -1.356736 0.290776 3 6 0 0.990534 1.356672 0.291124 4 6 0 0.601027 0.703732 1.452773 5 6 0 -0.622790 -0.699932 -0.955235 6 1 0 -0.295583 -1.414857 -1.685776 7 6 0 -0.622533 0.699414 -0.955442 8 1 0 -0.294759 1.413998 -1.686033 9 1 0 0.835722 2.429985 0.189036 10 1 0 0.837076 -2.430177 0.188777 11 6 0 2.080992 0.771587 -0.574333 12 1 0 2.018849 1.158071 -1.608397 13 1 0 3.054539 1.136643 -0.181997 14 6 0 2.080624 -0.770968 -0.575413 15 1 0 2.016577 -1.155917 -1.609958 16 1 0 3.054621 -1.137109 -0.185276 17 8 0 -1.749698 -1.164206 -0.243375 18 8 0 -1.749535 1.164278 -0.244129 19 6 0 -2.404584 0.000264 0.328052 20 1 0 0.139512 1.248915 2.270822 21 1 0 0.140598 -1.249863 2.270708 22 1 0 -3.450028 0.000265 -0.004819 23 1 0 -2.238718 0.000571 1.413298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532801 1.0811744 0.9940875 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 382.1280472104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004544 -0.000902 0.001411 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615365140442E-02 A.U. after 15 cycles NFock= 14 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 0.000021534 -0.000001916 0.000004004 2 6 -0.000017542 -0.000000976 -0.000006609 3 6 -0.000002949 0.000006519 -0.000012415 4 6 0.000015023 0.000003133 0.000007400 5 6 0.000008850 0.000009854 -0.000009256 6 1 0.000004334 -0.000004771 0.000001316 7 6 0.000013307 -0.000002591 -0.000012330 8 1 0.000012351 0.000002371 -0.000017019 9 1 -0.000005802 -0.000003370 0.000010293 10 1 0.000006620 0.000000295 0.000000724 11 6 -0.000009401 -0.000004456 0.000007699 12 1 0.000004682 0.000000769 -0.000001438 13 1 -0.000001289 -0.000003613 -0.000004652 14 6 0.000001109 0.000003787 0.000002202 15 1 -0.000004912 0.000002556 -0.000000962 16 1 0.000000734 0.000000199 0.000004868 17 8 -0.000022247 -0.000001387 0.000007239 18 8 -0.000011753 -0.000002663 0.000026386 19 6 -0.000007539 -0.000004510 -0.000004666 20 1 0.000003874 0.000002024 -0.000000433 21 1 0.000004519 -0.000001464 -0.000000022 22 1 -0.000001107 0.000000598 -0.000001477 23 1 -0.000012396 -0.000000386 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026386 RMS 0.000008173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032307 RMS 0.000008570 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 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10181 0.00071 0.00249 0.00336 0.00427 Eigenvalues --- 0.01038 0.01058 0.01315 0.01718 0.01889 Eigenvalues --- 0.02159 0.02320 0.02385 0.02812 0.02952 Eigenvalues --- 0.02968 0.03200 0.03273 0.03585 0.03642 Eigenvalues --- 0.04337 0.04364 0.04696 0.05118 0.05781 Eigenvalues --- 0.05841 0.06433 0.06534 0.06848 0.06969 Eigenvalues --- 0.07620 0.08875 0.09084 0.09334 0.10117 Eigenvalues --- 0.10272 0.10421 0.11905 0.14239 0.19601 Eigenvalues --- 0.24260 0.24506 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26078 0.26256 0.26536 0.26783 Eigenvalues --- 0.27024 0.27534 0.30969 0.31724 0.33028 Eigenvalues --- 0.33458 0.34639 0.34930 0.38084 0.42773 Eigenvalues --- 0.45467 0.53196 0.57841 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 0.61025 0.60507 -0.15175 0.14703 -0.13973 R7 D60 D58 D67 D63 1 -0.13776 -0.12996 0.12116 0.11355 -0.10768 RFO step: Lambda0=3.998842923D-10 Lambda=-4.61500419D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163734 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62356 0.00001 0.00000 0.00012 0.00012 2.62369 R2 2.66064 -0.00001 0.00000 -0.00002 -0.00002 2.66062 R3 2.05228 0.00000 0.00000 -0.00003 -0.00003 2.05225 R4 4.04797 -0.00001 0.00000 -0.00114 -0.00114 4.04684 R5 2.05833 0.00000 0.00000 0.00002 0.00002 2.05835 R6 2.85372 0.00000 0.00000 -0.00004 -0.00004 2.85368 R7 2.62357 0.00001 0.00000 0.00000 0.00000 2.62357 R8 4.04768 0.00000 0.00000 0.00129 0.00129 4.04897 R9 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R10 2.85370 0.00000 0.00000 -0.00005 -0.00005 2.85365 R11 2.05227 0.00000 0.00000 0.00002 0.00002 2.05228 R12 2.02816 -0.00001 0.00000 -0.00002 -0.00002 2.02814 R13 2.64438 0.00000 0.00000 0.00007 0.00007 2.64445 R14 2.66727 -0.00002 0.00000 0.00008 0.00008 2.66735 R15 2.02812 0.00001 0.00000 -0.00003 -0.00003 2.02809 R16 2.66726 -0.00001 0.00000 -0.00009 -0.00009 2.66717 R17 2.08943 0.00000 0.00000 0.00006 0.00006 2.08949 R18 2.10005 0.00000 0.00000 -0.00004 -0.00004 2.10001 R19 2.91501 0.00001 0.00000 -0.00001 -0.00001 2.91500 R20 2.08947 0.00000 0.00000 -0.00004 -0.00004 2.08943 R21 2.10001 0.00000 0.00000 0.00004 0.00004 2.10005 R22 2.74589 0.00000 0.00000 -0.00004 -0.00004 2.74585 R23 2.74590 -0.00001 0.00000 0.00003 0.00003 2.74593 R24 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07331 R25 2.07463 0.00000 0.00000 0.00002 0.00002 2.07465 A1 2.06030 0.00000 0.00000 -0.00012 -0.00012 2.06018 A2 2.10988 0.00000 0.00000 0.00006 0.00006 2.10994 A3 2.09694 0.00000 0.00000 0.00006 0.00006 2.09700 A4 1.70245 -0.00002 0.00000 -0.00012 -0.00012 1.70233 A5 2.09657 0.00000 0.00000 -0.00006 -0.00006 2.09651 A6 2.09458 0.00001 0.00000 -0.00027 -0.00027 2.09431 A7 1.71244 0.00000 0.00000 -0.00036 -0.00036 1.71208 A8 1.66192 0.00002 0.00000 0.00094 0.00094 1.66286 A9 2.01594 0.00000 0.00000 0.00015 0.00015 2.01609 A10 1.70253 -0.00002 0.00000 -0.00081 -0.00081 1.70172 A11 2.09669 -0.00001 0.00000 -0.00020 -0.00020 2.09649 A12 2.09429 0.00000 0.00000 0.00052 0.00052 2.09481 A13 1.71205 0.00000 0.00000 0.00061 0.00061 1.71267 A14 1.66231 0.00002 0.00000 -0.00031 -0.00031 1.66200 A15 2.01607 0.00000 0.00000 -0.00010 -0.00010 2.01597 A16 2.06022 0.00000 0.00000 0.00010 0.00010 2.06032 A17 2.09697 0.00000 0.00000 -0.00005 -0.00005 2.09692 A18 2.10994 0.00000 0.00000 -0.00006 -0.00006 2.10987 A19 1.53278 0.00001 0.00000 0.00096 0.00096 1.53374 A20 1.88238 0.00001 0.00000 0.00035 0.00035 1.88273 A21 1.77962 -0.00003 0.00000 -0.00131 -0.00131 1.77830 A22 2.29959 -0.00001 0.00000 -0.00023 -0.00023 2.29936 A23 1.94722 0.00001 0.00000 0.00017 0.00017 1.94739 A24 1.90620 0.00001 0.00000 -0.00008 -0.00008 1.90612 A25 1.88274 0.00000 0.00000 -0.00038 -0.00038 1.88235 A26 1.53266 0.00002 0.00000 0.00032 0.00032 1.53297 A27 1.77927 -0.00003 0.00000 -0.00063 -0.00063 1.77863 A28 2.29960 -0.00001 0.00000 0.00014 0.00014 2.29974 A29 1.90618 0.00001 0.00000 0.00008 0.00008 1.90626 A30 1.94726 0.00000 0.00000 0.00012 0.00012 1.94738 A31 1.93904 0.00000 0.00000 -0.00020 -0.00020 1.93883 A32 1.87862 0.00000 0.00000 0.00025 0.00025 1.87887 A33 1.96890 0.00000 0.00000 0.00001 0.00001 1.96891 A34 1.83857 0.00000 0.00000 -0.00005 -0.00005 1.83852 A35 1.92717 0.00000 0.00000 -0.00010 -0.00010 1.92707 A36 1.90599 0.00000 0.00000 0.00011 0.00011 1.90610 A37 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A38 1.93889 0.00000 0.00000 0.00013 0.00013 1.93902 A39 1.87883 0.00000 0.00000 -0.00020 -0.00020 1.87862 A40 1.92711 0.00000 0.00000 0.00005 0.00005 1.92715 A41 1.90606 0.00000 0.00000 -0.00005 -0.00005 1.90602 A42 1.83852 0.00000 0.00000 0.00007 0.00007 1.83860 A43 1.86980 -0.00001 0.00000 -0.00002 -0.00002 1.86977 A44 1.86980 -0.00002 0.00000 -0.00001 -0.00001 1.86978 A45 1.85870 0.00001 0.00000 0.00004 0.00004 1.85874 A46 1.88614 0.00000 0.00000 -0.00004 -0.00004 1.88609 A47 1.89745 -0.00001 0.00000 0.00000 0.00000 1.89745 A48 1.88608 0.00000 0.00000 0.00005 0.00005 1.88613 A49 1.89750 -0.00001 0.00000 -0.00017 -0.00017 1.89733 A50 2.03071 0.00001 0.00000 0.00013 0.00013 2.03084 D1 -1.13598 -0.00001 0.00000 -0.00074 -0.00074 -1.13672 D2 -2.95066 0.00000 0.00000 -0.00022 -0.00022 -2.95087 D3 0.61833 0.00000 0.00000 0.00023 0.00023 0.61856 D4 1.81422 -0.00001 0.00000 -0.00070 -0.00070 1.81352 D5 -0.00046 0.00000 0.00000 -0.00018 -0.00018 -0.00064 D6 -2.71466 0.00000 0.00000 0.00027 0.00027 -2.71438 D7 -0.00035 0.00000 0.00000 0.00060 0.00060 0.00025 D8 2.95144 0.00000 0.00000 0.00048 0.00048 2.95192 D9 -2.95202 0.00000 0.00000 0.00056 0.00056 -2.95146 D10 -0.00023 0.00000 0.00000 0.00044 0.00044 0.00021 D11 -2.95407 0.00001 0.00000 -0.00075 -0.00075 -2.95482 D12 0.99970 0.00001 0.00000 -0.00098 -0.00098 0.99872 D13 -1.00645 0.00001 0.00000 -0.00043 -0.00043 -1.00688 D14 -0.82436 0.00000 0.00000 -0.00094 -0.00094 -0.82529 D15 3.12942 0.00000 0.00000 -0.00117 -0.00117 3.12825 D16 1.12326 0.00000 0.00000 -0.00061 -0.00061 1.12265 D17 1.21296 0.00000 0.00000 -0.00065 -0.00065 1.21231 D18 -1.11645 0.00000 0.00000 -0.00088 -0.00088 -1.11733 D19 -3.12260 0.00001 0.00000 -0.00033 -0.00033 -3.12293 D20 -0.58742 0.00000 0.00000 -0.00245 -0.00245 -0.58987 D21 -2.76202 0.00000 0.00000 -0.00261 -0.00261 -2.76463 D22 1.51666 0.00000 0.00000 -0.00265 -0.00265 1.51401 D23 1.18985 -0.00001 0.00000 -0.00208 -0.00208 1.18777 D24 -0.98475 -0.00001 0.00000 -0.00224 -0.00224 -0.98699 D25 -2.98926 -0.00001 0.00000 -0.00228 -0.00228 -2.99154 D26 2.96267 0.00000 0.00000 -0.00198 -0.00198 2.96069 D27 0.78807 0.00000 0.00000 -0.00214 -0.00214 0.78593 D28 -1.21644 0.00000 0.00000 -0.00218 -0.00218 -1.21861 D29 1.13621 0.00001 0.00000 -0.00008 -0.00008 1.13612 D30 -1.81411 0.00001 0.00000 0.00003 0.00003 -1.81407 D31 2.95052 0.00000 0.00000 0.00008 0.00008 2.95060 D32 0.00020 0.00000 0.00000 0.00020 0.00020 0.00040 D33 -0.61854 0.00000 0.00000 0.00065 0.00065 -0.61789 D34 2.71433 0.00000 0.00000 0.00076 0.00076 2.71509 D35 -0.99871 -0.00001 0.00000 -0.00146 -0.00146 -1.00017 D36 2.95501 -0.00001 0.00000 -0.00164 -0.00164 2.95337 D37 1.00739 -0.00001 0.00000 -0.00180 -0.00180 1.00559 D38 -3.12847 0.00000 0.00000 -0.00120 -0.00120 -3.12967 D39 0.82525 0.00000 0.00000 -0.00138 -0.00138 0.82387 D40 -1.12237 0.00000 0.00000 -0.00154 -0.00154 -1.12392 D41 1.11724 -0.00001 0.00000 -0.00114 -0.00114 1.11610 D42 -1.21222 0.00000 0.00000 -0.00132 -0.00132 -1.21355 D43 3.12334 -0.00001 0.00000 -0.00148 -0.00148 3.12186 D44 2.76434 0.00000 0.00000 -0.00310 -0.00310 2.76123 D45 -1.51432 -0.00001 0.00000 -0.00314 -0.00314 -1.51745 D46 0.58954 0.00000 0.00000 -0.00283 -0.00283 0.58671 D47 0.98680 0.00001 0.00000 -0.00208 -0.00208 0.98472 D48 2.99133 0.00001 0.00000 -0.00211 -0.00211 2.98922 D49 -1.18800 0.00001 0.00000 -0.00180 -0.00180 -1.18980 D50 -0.78581 -0.00001 0.00000 -0.00259 -0.00259 -0.78841 D51 1.21872 -0.00001 0.00000 -0.00263 -0.00263 1.21609 D52 -2.96061 0.00000 0.00000 -0.00232 -0.00232 -2.96293 D53 -0.00061 0.00000 0.00000 0.00151 0.00151 0.00090 D54 1.80656 0.00002 0.00000 0.00167 0.00166 1.80823 D55 -1.92118 0.00003 0.00000 0.00240 0.00240 -1.91878 D56 -1.80760 -0.00002 0.00000 -0.00010 -0.00010 -1.80770 D57 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00038 D58 2.55502 0.00001 0.00000 0.00078 0.00078 2.55580 D59 1.92020 -0.00003 0.00000 0.00012 0.00012 1.92032 D60 -2.55581 -0.00001 0.00000 0.00028 0.00028 -2.55554 D61 -0.00037 0.00000 0.00000 0.00101 0.00101 0.00064 D62 1.89236 -0.00001 0.00000 -0.00107 -0.00107 1.89129 D63 -2.77803 -0.00001 0.00000 -0.00051 -0.00051 -2.77854 D64 -0.09622 0.00000 0.00000 -0.00081 -0.00081 -0.09703 D65 -1.89200 0.00001 0.00000 -0.00009 -0.00009 -1.89209 D66 0.09680 0.00000 0.00000 -0.00079 -0.00079 0.09601 D67 2.77866 0.00000 0.00000 -0.00021 -0.00021 2.77845 D68 -0.00142 0.00000 0.00000 0.00346 0.00346 0.00205 D69 2.17961 0.00000 0.00000 0.00366 0.00366 2.18328 D70 -2.08984 0.00000 0.00000 0.00375 0.00375 -2.08609 D71 -2.18269 0.00000 0.00000 0.00380 0.00380 -2.17889 D72 -0.00166 0.00000 0.00000 0.00400 0.00400 0.00234 D73 2.01207 0.00000 0.00000 0.00408 0.00408 2.01615 D74 2.08671 0.00000 0.00000 0.00385 0.00385 2.09057 D75 -2.01545 0.00000 0.00000 0.00405 0.00405 -2.01139 D76 -0.00171 0.00000 0.00000 0.00414 0.00414 0.00243 D77 0.15255 0.00000 0.00000 0.00032 0.00032 0.15286 D78 2.17535 0.00000 0.00000 0.00037 0.00037 2.17572 D79 -1.88917 0.00001 0.00000 0.00050 0.00050 -1.88868 D80 -0.15277 0.00000 0.00000 0.00028 0.00028 -0.15248 D81 -2.17561 0.00000 0.00000 0.00029 0.00029 -2.17532 D82 1.88892 0.00000 0.00000 0.00021 0.00021 1.88914 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007827 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-2.305493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678798 0.693846 1.420684 2 6 0 -1.002198 1.358749 0.245544 3 6 0 -1.015941 -1.354510 0.221282 4 6 0 -0.686103 -0.714019 1.408065 5 6 0 0.672691 0.704401 -0.917456 6 1 0 0.389134 1.426636 -1.658959 7 6 0 0.666702 -0.694918 -0.929574 8 1 0 0.376852 -1.402041 -1.683076 9 1 0 -0.861765 -2.427832 0.118276 10 1 0 -0.837193 2.432139 0.161665 11 6 0 -2.054130 -0.755584 -0.697310 12 1 0 -1.935770 -1.131739 -1.730311 13 1 0 -3.049557 -1.120174 -0.363938 14 6 0 -2.047405 0.786880 -0.682316 15 1 0 -1.928094 1.182082 -1.708038 16 1 0 -3.038872 1.153481 -0.339408 17 8 0 1.760774 1.157530 -0.140871 18 8 0 1.750185 -1.170879 -0.160429 19 6 0 2.377723 -0.014577 0.456516 20 1 0 -0.272331 -1.269081 2.244811 21 1 0 -0.259213 1.229562 2.267065 22 1 0 3.439997 -0.017075 0.182094 23 1 0 2.151805 -0.022644 1.530849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388394 0.000000 3 C 2.397497 2.713402 0.000000 4 C 1.407940 2.397444 1.388336 0.000000 5 C 2.700654 2.141494 2.896086 3.044057 0.000000 6 H 3.340907 2.359564 3.639274 3.891680 1.073245 7 C 3.043476 2.895458 2.142620 2.700927 1.399384 8 H 3.891074 3.639136 2.359811 3.340419 2.260705 9 H 3.387420 3.791321 1.089220 2.152107 3.638430 10 H 2.152181 1.089234 3.791334 3.387426 2.535613 11 C 2.911749 2.542821 1.510085 2.511141 3.100898 12 H 3.852468 3.313320 2.168969 3.403757 3.291840 13 H 3.477937 3.272340 2.129082 2.981757 4.182174 14 C 2.510846 1.510104 2.542824 2.911277 2.731485 15 H 3.404118 2.169096 3.314905 3.853289 2.759942 16 H 2.979789 2.128930 3.270572 3.475161 3.783055 17 O 2.933422 2.797109 3.761867 3.448058 1.411502 18 O 3.446314 3.760246 2.798371 2.933325 2.291454 19 C 3.282347 3.654367 3.656188 3.283549 2.304748 20 H 2.167367 3.381607 2.157527 1.086022 3.845469 21 H 1.086003 2.157606 3.381610 2.167400 3.359378 22 H 4.359355 4.650808 4.652489 4.360439 3.063906 23 H 2.921952 3.675322 3.677424 2.923490 2.951368 6 7 8 9 10 6 H 0.000000 7 C 2.260539 0.000000 8 H 2.828807 1.073220 0.000000 9 H 4.424956 2.537163 2.414806 0.000000 10 H 2.414453 3.637443 4.424693 4.860227 0.000000 11 C 3.414146 2.731401 2.701724 2.209825 3.518573 12 H 3.457680 2.757690 2.328844 2.500124 4.181827 13 H 4.470785 3.783037 3.682370 2.594019 4.217789 14 C 2.701822 3.102134 3.416126 3.518673 2.209931 15 H 2.330614 3.295770 3.462815 4.183773 2.499700 16 H 3.683348 4.182840 4.472505 4.216049 2.594886 17 O 2.063590 2.291421 3.293181 4.449684 2.909568 18 O 3.293196 1.411404 2.063476 2.912025 4.447473 19 C 3.241421 2.304712 3.241356 4.053700 4.050807 20 H 4.789973 3.359787 3.983391 2.492445 4.284577 21 H 3.984075 3.844404 4.788896 4.284494 2.492582 22 H 3.844677 3.063729 3.844456 4.931630 4.928835 23 H 3.922027 2.951468 3.922054 4.106323 4.103015 11 12 13 14 15 11 C 0.000000 12 H 1.105710 0.000000 13 H 1.111277 1.762847 0.000000 14 C 1.542552 2.189031 2.177735 0.000000 15 H 2.189065 2.313941 2.892173 1.105679 0.000000 16 H 2.177692 2.893730 2.273813 1.111301 1.762893 17 O 4.303849 4.629418 5.327005 3.864294 4.008037 18 O 3.864392 4.006536 4.804322 4.304286 4.632630 19 C 4.639151 4.963515 5.599183 4.639076 4.965616 20 H 3.477723 4.311321 3.813231 3.993236 4.937081 21 H 3.993751 4.936152 4.497717 3.477419 4.311480 22 H 5.612858 5.813659 6.605247 5.612942 5.816096 23 H 4.815784 5.345421 5.643488 4.815266 5.346712 16 17 18 19 20 16 H 0.000000 17 O 4.803752 0.000000 18 O 5.326327 2.328516 0.000000 19 C 5.597977 1.453042 1.453086 0.000000 20 H 4.494524 3.964018 3.144105 3.434322 0.000000 21 H 3.811298 3.143834 3.961380 3.432113 2.498776 22 H 6.604385 2.074558 2.074620 1.097151 4.427606 23 H 5.641299 2.083354 2.083306 1.097860 2.817762 21 22 23 21 H 0.000000 22 H 4.425535 0.000000 23 H 2.814790 1.865103 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 0.598926 -0.702868 1.452777 2 6 0 0.989470 -1.356526 0.291810 3 6 0 0.991396 1.356875 0.290273 4 6 0 0.600101 0.705071 1.451960 5 6 0 -0.622295 -0.699859 -0.955986 6 1 0 -0.295028 -1.414636 -1.686632 7 6 0 -0.622421 0.699525 -0.956445 8 1 0 -0.295127 1.414170 -1.687171 9 1 0 0.837907 2.430331 0.187645 10 1 0 0.834505 -2.429894 0.190331 11 6 0 2.081263 0.770189 -0.574799 12 1 0 2.017888 1.154420 -1.609663 13 1 0 3.055144 1.136351 -0.184390 14 6 0 2.081188 -0.772361 -0.572666 15 1 0 2.020196 -1.159517 -1.606550 16 1 0 3.054130 -1.137455 -0.178864 17 8 0 -1.749107 -1.164216 -0.243944 18 8 0 -1.748727 1.164300 -0.244069 19 6 0 -2.403538 0.000152 0.328156 20 1 0 0.138404 1.251317 2.269208 21 1 0 0.136174 -1.247458 2.270510 22 1 0 -3.449171 0.000277 -0.004093 23 1 0 -2.236892 0.000253 1.413295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534091 1.0816342 0.9944367 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 382.1518762749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000354 0.000201 0.000127 Ang= 0.05 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) = -0.615366911268E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024825 0.000011018 -0.000009298 2 6 0.000007677 -0.000000868 0.000016200 3 6 -0.000000961 0.000012474 0.000017710 4 6 -0.000019518 -0.000013933 -0.000011351 5 6 -0.000006578 -0.000042386 0.000006366 6 1 0.000001592 0.000000222 0.000004150 7 6 -0.000002175 0.000017875 0.000001646 8 1 -0.000008002 0.000005289 0.000004784 9 1 0.000008026 0.000004533 -0.000008898 10 1 -0.000004257 -0.000000411 -0.000001076 11 6 0.000008809 -0.000005012 -0.000001661 12 1 -0.000005315 -0.000003119 0.000001174 13 1 0.000001569 0.000001808 0.000005469 14 6 0.000004917 0.000002735 0.000002639 15 1 0.000006082 -0.000001261 0.000000845 16 1 -0.000000551 0.000002534 -0.000005262 17 8 0.000008601 0.000005691 -0.000008278 18 8 0.000015189 0.000002493 -0.000013472 19 6 0.000004432 0.000000135 -0.000003857 20 1 -0.000000967 -0.000002125 -0.000000201 21 1 -0.000002130 0.000002022 0.000000267 22 1 0.000001052 0.000000008 0.000001508 23 1 0.000007334 0.000000277 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042386 RMS 0.000009199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021614 RMS 0.000006959 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 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10136 0.00042 0.00241 0.00336 0.00422 Eigenvalues --- 0.01037 0.01054 0.01314 0.01717 0.01902 Eigenvalues --- 0.02215 0.02320 0.02387 0.02811 0.02951 Eigenvalues --- 0.02968 0.03197 0.03274 0.03615 0.03644 Eigenvalues --- 0.04338 0.04362 0.04804 0.05144 0.05789 Eigenvalues --- 0.05845 0.06434 0.06534 0.06852 0.06969 Eigenvalues --- 0.07620 0.08875 0.09084 0.09334 0.10117 Eigenvalues --- 0.10273 0.10422 0.11905 0.14239 0.19611 Eigenvalues --- 0.24259 0.24506 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26079 0.26257 0.26535 0.26783 Eigenvalues --- 0.27024 0.27534 0.30971 0.31724 0.33033 Eigenvalues --- 0.33459 0.34642 0.34940 0.38104 0.42779 Eigenvalues --- 0.45467 0.53210 0.57850 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R1 1 0.61064 0.60491 -0.15135 0.14683 -0.13931 R7 D60 D58 D67 D63 1 -0.13734 -0.13046 0.12135 0.11404 -0.10796 RFO step: Lambda0=3.946354632D-09 Lambda=-2.26071966D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110506 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 -0.00002 0.00000 -0.00011 -0.00011 2.62358 R2 2.66062 0.00001 0.00000 0.00001 0.00001 2.66063 R3 2.05225 0.00000 0.00000 0.00003 0.00003 2.05228 R4 4.04684 0.00001 0.00000 0.00148 0.00148 4.04831 R5 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R6 2.85368 -0.00001 0.00000 -0.00002 -0.00002 2.85366 R7 2.62357 -0.00002 0.00000 0.00006 0.00006 2.62363 R8 4.04897 0.00001 0.00000 -0.00153 -0.00153 4.04743 R9 2.05833 0.00000 0.00000 0.00001 0.00001 2.05834 R10 2.85365 -0.00001 0.00000 0.00004 0.00004 2.85369 R11 2.05228 0.00000 0.00000 -0.00002 -0.00002 2.05226 R12 2.02814 0.00000 0.00000 -0.00003 -0.00003 2.02811 R13 2.64445 -0.00002 0.00000 -0.00004 -0.00004 2.64442 R14 2.66735 0.00001 0.00000 -0.00013 -0.00013 2.66722 R15 2.02809 0.00000 0.00000 0.00005 0.00005 2.02814 R16 2.66717 0.00001 0.00000 0.00013 0.00013 2.66730 R17 2.08949 0.00000 0.00000 -0.00004 -0.00004 2.08945 R18 2.10001 0.00000 0.00000 0.00003 0.00003 2.10004 R19 2.91500 -0.00001 0.00000 0.00001 0.00001 2.91501 R20 2.08943 0.00000 0.00000 0.00003 0.00003 2.08946 R21 2.10005 0.00000 0.00000 -0.00003 -0.00003 2.10003 R22 2.74585 0.00000 0.00000 0.00006 0.00006 2.74591 R23 2.74593 0.00000 0.00000 -0.00006 -0.00006 2.74588 R24 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06018 0.00000 0.00000 0.00009 0.00009 2.06027 A2 2.10994 0.00000 0.00000 -0.00004 -0.00004 2.10990 A3 2.09700 0.00000 0.00000 -0.00005 -0.00005 2.09695 A4 1.70233 0.00002 0.00000 -0.00024 -0.00024 1.70209 A5 2.09651 0.00000 0.00000 0.00004 0.00004 2.09655 A6 2.09431 0.00000 0.00000 0.00030 0.00030 2.09461 A7 1.71208 0.00000 0.00000 0.00026 0.00026 1.71234 A8 1.66286 -0.00002 0.00000 -0.00066 -0.00066 1.66220 A9 2.01609 0.00000 0.00000 -0.00008 -0.00007 2.01601 A10 1.70172 0.00002 0.00000 0.00060 0.00060 1.70232 A11 2.09649 0.00000 0.00000 0.00003 0.00003 2.09652 A12 2.09481 0.00000 0.00000 -0.00038 -0.00038 2.09442 A13 1.71267 -0.00001 0.00000 -0.00038 -0.00038 1.71229 A14 1.66200 -0.00001 0.00000 0.00045 0.00045 1.66245 A15 2.01597 0.00000 0.00000 0.00007 0.00007 2.01604 A16 2.06032 0.00000 0.00000 -0.00009 -0.00009 2.06023 A17 2.09692 0.00000 0.00000 0.00005 0.00005 2.09697 A18 2.10987 0.00000 0.00000 0.00004 0.00004 2.10992 A19 1.53374 -0.00001 0.00000 -0.00072 -0.00072 1.53302 A20 1.88273 0.00000 0.00000 -0.00033 -0.00033 1.88240 A21 1.77830 0.00002 0.00000 0.00059 0.00059 1.77889 A22 2.29936 0.00000 0.00000 0.00024 0.00024 2.29960 A23 1.94739 -0.00001 0.00000 0.00000 0.00000 1.94739 A24 1.90612 0.00000 0.00000 0.00009 0.00009 1.90621 A25 1.88235 0.00000 0.00000 0.00034 0.00034 1.88269 A26 1.53297 -0.00001 0.00000 0.00037 0.00037 1.53334 A27 1.77863 0.00002 0.00000 0.00005 0.00005 1.77868 A28 2.29974 0.00000 0.00000 -0.00028 -0.00028 2.29946 A29 1.90626 0.00000 0.00000 -0.00008 -0.00008 1.90618 A30 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94731 A31 1.93883 0.00000 0.00000 0.00013 0.00013 1.93897 A32 1.87887 0.00000 0.00000 -0.00017 -0.00017 1.87870 A33 1.96891 0.00000 0.00000 -0.00002 -0.00003 1.96889 A34 1.83852 0.00000 0.00000 0.00005 0.00005 1.83857 A35 1.92707 0.00000 0.00000 0.00006 0.00006 1.92713 A36 1.90610 0.00000 0.00000 -0.00005 -0.00005 1.90604 A37 1.96889 0.00000 0.00000 0.00001 0.00001 1.96890 A38 1.93902 0.00000 0.00000 -0.00011 -0.00011 1.93891 A39 1.87862 0.00000 0.00000 0.00015 0.00015 1.87878 A40 1.92715 0.00000 0.00000 -0.00004 -0.00004 1.92711 A41 1.90602 0.00000 0.00000 0.00005 0.00005 1.90606 A42 1.83860 0.00000 0.00000 -0.00006 -0.00006 1.83854 A43 1.86977 0.00001 0.00000 0.00001 0.00001 1.86978 A44 1.86978 0.00001 0.00000 -0.00001 -0.00001 1.86977 A45 1.85874 -0.00001 0.00000 -0.00001 -0.00001 1.85874 A46 1.88609 0.00000 0.00000 0.00002 0.00002 1.88612 A47 1.89745 0.00000 0.00000 -0.00006 -0.00006 1.89739 A48 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88611 A49 1.89733 0.00000 0.00000 0.00010 0.00010 1.89743 A50 2.03084 0.00000 0.00000 -0.00004 -0.00004 2.03079 D1 -1.13672 0.00001 0.00000 0.00045 0.00045 -1.13627 D2 -2.95087 0.00000 0.00000 0.00028 0.00028 -2.95059 D3 0.61856 0.00000 0.00000 -0.00040 -0.00040 0.61816 D4 1.81352 0.00001 0.00000 0.00043 0.00043 1.81395 D5 -0.00064 0.00000 0.00000 0.00027 0.00027 -0.00037 D6 -2.71438 0.00000 0.00000 -0.00042 -0.00042 -2.71480 D7 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D8 2.95192 0.00000 0.00000 -0.00026 -0.00026 2.95166 D9 -2.95146 0.00000 0.00000 -0.00024 -0.00024 -2.95170 D10 0.00021 0.00000 0.00000 -0.00025 -0.00025 -0.00004 D11 -2.95482 -0.00001 0.00000 0.00080 0.00080 -2.95402 D12 0.99872 -0.00001 0.00000 0.00092 0.00092 0.99964 D13 -1.00688 -0.00001 0.00000 0.00067 0.00067 -1.00620 D14 -0.82529 0.00000 0.00000 0.00084 0.00084 -0.82445 D15 3.12825 0.00000 0.00000 0.00096 0.00096 3.12921 D16 1.12265 -0.00001 0.00000 0.00072 0.00072 1.12337 D17 1.21231 0.00000 0.00000 0.00068 0.00068 1.21299 D18 -1.11733 0.00000 0.00000 0.00080 0.00080 -1.11654 D19 -3.12293 -0.00001 0.00000 0.00055 0.00055 -3.12238 D20 -0.58987 0.00000 0.00000 0.00201 0.00201 -0.58787 D21 -2.76463 0.00000 0.00000 0.00213 0.00213 -2.76249 D22 1.51401 0.00000 0.00000 0.00217 0.00217 1.51618 D23 1.18777 0.00001 0.00000 0.00139 0.00138 1.18915 D24 -0.98699 0.00001 0.00000 0.00151 0.00151 -0.98547 D25 -2.99154 0.00001 0.00000 0.00155 0.00155 -2.98998 D26 2.96069 0.00000 0.00000 0.00133 0.00133 2.96202 D27 0.78593 0.00000 0.00000 0.00146 0.00146 0.78739 D28 -1.21861 0.00000 0.00000 0.00150 0.00150 -1.21712 D29 1.13612 -0.00001 0.00000 0.00021 0.00021 1.13634 D30 -1.81407 -0.00001 0.00000 0.00022 0.00022 -1.81385 D31 2.95060 0.00000 0.00000 0.00015 0.00015 2.95075 D32 0.00040 0.00000 0.00000 0.00016 0.00016 0.00056 D33 -0.61789 0.00000 0.00000 -0.00059 -0.00059 -0.61848 D34 2.71509 0.00000 0.00000 -0.00058 -0.00058 2.71452 D35 -1.00017 0.00001 0.00000 0.00109 0.00109 -0.99908 D36 2.95337 0.00001 0.00000 0.00115 0.00115 2.95452 D37 1.00559 0.00001 0.00000 0.00114 0.00114 1.00673 D38 -3.12967 0.00000 0.00000 0.00100 0.00100 -3.12868 D39 0.82387 0.00000 0.00000 0.00106 0.00106 0.82493 D40 -1.12392 0.00000 0.00000 0.00105 0.00105 -1.12286 D41 1.11610 0.00001 0.00000 0.00090 0.00090 1.11700 D42 -1.21355 0.00001 0.00000 0.00096 0.00096 -1.21258 D43 3.12186 0.00001 0.00000 0.00096 0.00095 3.12281 D44 2.76123 0.00001 0.00000 0.00234 0.00234 2.76357 D45 -1.51745 0.00001 0.00000 0.00237 0.00237 -1.51508 D46 0.58671 0.00001 0.00000 0.00218 0.00218 0.58889 D47 0.98472 -0.00001 0.00000 0.00145 0.00145 0.98617 D48 2.98922 -0.00001 0.00000 0.00148 0.00148 2.99070 D49 -1.18980 -0.00001 0.00000 0.00129 0.00129 -1.18852 D50 -0.78841 0.00001 0.00000 0.00163 0.00163 -0.78678 D51 1.21609 0.00001 0.00000 0.00166 0.00166 1.21775 D52 -2.96293 0.00001 0.00000 0.00147 0.00147 -2.96146 D53 0.00090 0.00000 0.00000 -0.00123 -0.00123 -0.00033 D54 1.80823 -0.00001 0.00000 -0.00051 -0.00051 1.80771 D55 -1.91878 -0.00002 0.00000 -0.00141 -0.00141 -1.92019 D56 -1.80770 0.00001 0.00000 0.00001 0.00001 -1.80769 D57 -0.00038 0.00000 0.00000 0.00072 0.00072 0.00035 D58 2.55580 -0.00001 0.00000 -0.00017 -0.00017 2.55563 D59 1.92032 0.00002 0.00000 -0.00067 -0.00067 1.91966 D60 -2.55554 0.00001 0.00000 0.00005 0.00005 -2.55549 D61 0.00064 0.00000 0.00000 -0.00085 -0.00085 -0.00020 D62 1.89129 0.00001 0.00000 0.00063 0.00063 1.89192 D63 -2.77854 0.00000 0.00000 0.00008 0.00008 -2.77846 D64 -0.09703 0.00000 0.00000 0.00069 0.00069 -0.09634 D65 -1.89209 0.00000 0.00000 0.00029 0.00029 -1.89181 D66 0.09601 0.00000 0.00000 0.00066 0.00066 0.09666 D67 2.77845 0.00000 0.00000 -0.00012 -0.00012 2.77833 D68 0.00205 0.00000 0.00000 -0.00269 -0.00269 -0.00064 D69 2.18328 0.00000 0.00000 -0.00286 -0.00286 2.18042 D70 -2.08609 0.00000 0.00000 -0.00292 -0.00292 -2.08901 D71 -2.17889 0.00000 0.00000 -0.00289 -0.00289 -2.18178 D72 0.00234 0.00000 0.00000 -0.00306 -0.00306 -0.00072 D73 2.01615 0.00000 0.00000 -0.00312 -0.00312 2.01303 D74 2.09057 0.00000 0.00000 -0.00295 -0.00295 2.08761 D75 -2.01139 0.00000 0.00000 -0.00312 -0.00312 -2.01451 D76 0.00243 0.00000 0.00000 -0.00318 -0.00318 -0.00076 D77 0.15286 0.00000 0.00000 -0.00028 -0.00028 0.15259 D78 2.17572 0.00000 0.00000 -0.00028 -0.00028 2.17544 D79 -1.88868 0.00000 0.00000 -0.00036 -0.00036 -1.88904 D80 -0.15248 0.00000 0.00000 -0.00022 -0.00022 -0.15271 D81 -2.17532 0.00000 0.00000 -0.00024 -0.00024 -2.17556 D82 1.88914 0.00000 0.00000 -0.00024 -0.00024 1.88889 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005320 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-1.110629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679749 0.694159 1.420957 2 6 0 -1.003153 1.359021 0.245861 3 6 0 -1.015141 -1.354230 0.221197 4 6 0 -0.685961 -0.713713 1.408185 5 6 0 0.672988 0.704883 -0.916893 6 1 0 0.389409 1.427801 -1.657697 7 6 0 0.666343 -0.694407 -0.929711 8 1 0 0.376196 -1.400806 -1.683811 9 1 0 -0.860284 -2.427445 0.118019 10 1 0 -0.838689 2.432493 0.162127 11 6 0 -2.054271 -0.755846 -0.696715 12 1 0 -1.937441 -1.132979 -1.729510 13 1 0 -3.049346 -1.119829 -0.361587 14 6 0 -2.047110 0.786636 -0.683067 15 1 0 -1.925953 1.180866 -1.708966 16 1 0 -3.039035 1.153877 -0.342223 17 8 0 1.761116 1.157216 -0.140034 18 8 0 1.750263 -1.171172 -0.161551 19 6 0 2.378143 -0.015501 0.456154 20 1 0 -0.271897 -1.268585 2.244898 21 1 0 -0.260895 1.230066 2.267596 22 1 0 3.440326 -0.017918 0.181371 23 1 0 2.152636 -0.024354 1.530565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388338 0.000000 3 C 2.397458 2.713390 0.000000 4 C 1.407944 2.397465 1.388366 0.000000 5 C 2.701028 2.142275 2.895682 3.043870 0.000000 6 H 3.340575 2.359554 3.639052 3.891290 1.073228 7 C 3.043963 2.895816 2.141808 2.700898 1.399364 8 H 3.891462 3.639078 2.359458 3.340765 2.260570 9 H 3.387426 3.791317 1.089228 2.152160 3.637781 10 H 2.152143 1.089221 3.791292 3.387418 2.536550 11 C 2.911418 2.542825 1.510105 2.510906 3.101637 12 H 3.853007 3.314370 2.169066 3.403985 3.294302 13 H 3.476062 3.271176 2.128984 2.980371 4.182548 14 C 2.511004 1.510092 2.542825 2.911547 2.731354 15 H 3.403869 2.169020 3.313883 3.852744 2.758339 16 H 2.981003 2.129024 3.271726 3.476893 3.782983 17 O 2.934099 2.798361 3.761044 3.447542 1.411431 18 O 3.448006 3.761537 2.797760 2.934029 2.291429 19 C 3.284077 3.656049 3.655376 3.283686 2.304727 20 H 2.167392 3.381597 2.157571 1.086011 3.845037 21 H 1.086018 2.157543 3.381601 2.167383 3.359900 22 H 4.361036 4.652378 4.651720 4.360670 3.063786 23 H 2.924154 3.677390 3.676660 2.923666 2.951474 6 7 8 9 10 6 H 0.000000 7 C 2.260624 0.000000 8 H 2.828759 1.073244 0.000000 9 H 4.424684 2.536089 2.414428 0.000000 10 H 2.414413 3.637957 4.424660 4.860187 0.000000 11 C 3.415169 2.731264 2.701390 2.209896 3.518630 12 H 3.460778 2.758934 2.329536 2.499854 4.183078 13 H 4.471617 3.782869 3.682603 2.594586 4.216666 14 C 2.701412 3.101153 3.414500 3.518610 2.209860 15 H 2.329057 3.293005 3.459126 4.182515 2.499940 16 H 3.682355 4.182239 4.471026 4.217185 2.594370 17 O 2.063516 2.291424 3.293133 4.448385 2.911463 18 O 3.293181 1.411473 2.063508 2.910556 4.449027 19 C 3.241381 2.304733 3.241344 4.052064 4.053040 20 H 4.789371 3.359779 3.984001 2.492543 4.284527 21 H 3.983707 3.845275 4.789676 4.284547 2.492524 22 H 3.844524 3.063841 3.844499 4.930018 4.931009 23 H 3.922084 2.951440 3.922062 4.104610 4.105697 11 12 13 14 15 11 C 0.000000 12 H 1.105688 0.000000 13 H 1.111291 1.762873 0.000000 14 C 1.542559 2.189062 2.177713 0.000000 15 H 2.189057 2.313965 2.893206 1.105697 0.000000 16 H 2.177720 2.892713 2.273812 1.111286 1.762858 17 O 4.304286 4.631496 5.326778 3.864557 4.007067 18 O 3.864373 4.007382 4.804050 4.304072 4.630458 19 C 4.639344 4.964892 5.598739 4.639408 4.964300 20 H 3.477477 4.311420 3.811839 3.993532 4.936472 21 H 3.993393 4.936765 4.495561 3.477586 4.311367 22 H 5.613036 5.815084 6.604911 5.613066 5.814413 23 H 4.816007 5.346576 5.642776 4.816196 5.346214 16 17 18 19 20 16 H 0.000000 17 O 4.804409 0.000000 18 O 5.326901 2.328513 0.000000 19 C 5.599167 1.453075 1.453055 0.000000 20 H 4.496507 3.963023 3.144776 3.434026 0.000000 21 H 3.812483 3.144920 3.963769 3.434717 2.498779 22 H 6.605253 2.074604 2.074586 1.097153 4.427517 23 H 5.643493 2.083338 2.083352 1.097857 2.817222 21 22 23 21 H 0.000000 22 H 4.428187 0.000000 23 H 2.818141 1.865077 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 0.600309 -0.704288 1.452377 2 6 0 0.990894 -1.356746 0.290816 3 6 0 0.990220 1.356643 0.291197 4 6 0 0.599950 0.703656 1.452600 5 6 0 -0.622527 -0.699702 -0.955984 6 1 0 -0.295151 -1.414413 -1.686622 7 6 0 -0.622407 0.699662 -0.955860 8 1 0 -0.295117 1.414346 -1.686585 9 1 0 0.835703 2.430034 0.189338 10 1 0 0.836790 -2.430153 0.188577 11 6 0 2.081048 0.771617 -0.573820 12 1 0 2.018909 1.157733 -1.608034 13 1 0 3.054424 1.137117 -0.181498 14 6 0 2.081106 -0.770942 -0.574429 15 1 0 2.018247 -1.156232 -1.608917 16 1 0 3.054795 -1.136693 -0.183136 17 8 0 -1.749150 -1.164261 -0.243914 18 8 0 -1.749144 1.164252 -0.243906 19 6 0 -2.403885 0.000008 0.328124 20 1 0 0.137908 1.248834 2.270352 21 1 0 0.138567 -1.249944 2.269988 22 1 0 -3.449457 0.000017 -0.004329 23 1 0 -2.237500 -0.000021 1.413300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533618 1.0814808 0.9943228 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 382.1439829601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000395 -0.000070 -0.000150 Ang= -0.05 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) = -0.615376830240E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 -0.000007551 0.000004094 -0.000001809 2 6 0.000003548 0.000000213 0.000004066 3 6 -0.000003981 0.000003298 0.000007822 4 6 -0.000003145 -0.000004277 -0.000003636 5 6 -0.000004005 -0.000014957 0.000000592 6 1 0.000000937 0.000000070 0.000002271 7 6 0.000002106 0.000005653 -0.000002844 8 1 -0.000001285 0.000001132 0.000001373 9 1 0.000001267 0.000001226 -0.000002793 10 1 0.000000508 -0.000000250 -0.000001306 11 6 0.000002331 -0.000000773 0.000000302 12 1 0.000001557 -0.000000106 0.000000281 13 1 -0.000000314 -0.000000433 -0.000001503 14 6 0.000001849 0.000000923 0.000000138 15 1 -0.000001560 0.000000725 0.000000221 16 1 0.000000427 -0.000000314 0.000001693 17 8 0.000001276 0.000002588 -0.000002855 18 8 0.000004536 0.000001482 -0.000001412 19 6 0.000001178 -0.000000414 -0.000000733 20 1 -0.000000439 -0.000000534 -0.000000001 21 1 -0.000000434 0.000000548 0.000000014 22 1 0.000000126 0.000000149 0.000000056 23 1 0.000001069 -0.000000044 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014957 RMS 0.000002976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006744 RMS 0.000001776 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 2 3 4 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10111 0.00088 0.00128 0.00332 0.00418 Eigenvalues --- 0.01039 0.01061 0.01314 0.01717 0.01918 Eigenvalues --- 0.02272 0.02320 0.02384 0.02800 0.02952 Eigenvalues --- 0.02968 0.03199 0.03280 0.03639 0.03700 Eigenvalues --- 0.04338 0.04364 0.04910 0.05180 0.05801 Eigenvalues --- 0.05870 0.06434 0.06535 0.06853 0.06969 Eigenvalues --- 0.07622 0.08875 0.09085 0.09334 0.10117 Eigenvalues --- 0.10273 0.10422 0.11906 0.14240 0.19613 Eigenvalues --- 0.24260 0.24506 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26080 0.26257 0.26536 0.26783 Eigenvalues --- 0.27024 0.27534 0.30972 0.31725 0.33036 Eigenvalues --- 0.33459 0.34644 0.34940 0.38110 0.42783 Eigenvalues --- 0.45468 0.53222 0.57852 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R2 R1 1 0.61210 0.60510 -0.15107 0.14680 -0.13951 R7 D60 D58 D67 D63 1 -0.13693 -0.12798 0.12301 0.11173 -0.10913 RFO step: Lambda0=4.559541425D-10 Lambda=-2.40478213D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038739 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.00000 0.00000 -0.00001 -0.00001 2.62357 R2 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R3 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R4 4.04831 0.00000 0.00000 0.00010 0.00010 4.04841 R5 2.05833 0.00000 0.00000 -0.00001 -0.00001 2.05832 R6 2.85366 0.00000 0.00000 0.00000 0.00000 2.85366 R7 2.62363 0.00000 0.00000 -0.00001 -0.00001 2.62362 R8 4.04743 0.00000 0.00000 -0.00018 -0.00018 4.04725 R9 2.05834 0.00000 0.00000 0.00001 0.00001 2.05835 R10 2.85369 0.00000 0.00000 0.00001 0.00001 2.85370 R11 2.05226 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02811 0.00000 0.00000 -0.00001 -0.00001 2.02810 R13 2.64442 -0.00001 0.00000 -0.00002 -0.00002 2.64439 R14 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R15 2.02814 0.00000 0.00000 0.00001 0.00001 2.02814 R16 2.66730 0.00000 0.00000 0.00002 0.00002 2.66732 R17 2.08945 0.00000 0.00000 0.00001 0.00001 2.08946 R18 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10002 R19 2.91501 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R21 2.10003 0.00000 0.00000 0.00001 0.00001 2.10004 R22 2.74591 0.00000 0.00000 0.00000 0.00000 2.74591 R23 2.74588 0.00000 0.00000 0.00000 0.00000 2.74587 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06027 0.00000 0.00000 -0.00001 -0.00001 2.06026 A2 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A3 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A4 1.70209 0.00000 0.00000 0.00009 0.00009 1.70218 A5 2.09655 0.00000 0.00000 0.00006 0.00006 2.09661 A6 2.09461 0.00000 0.00000 -0.00011 -0.00011 2.09449 A7 1.71234 0.00000 0.00000 -0.00005 -0.00005 1.71229 A8 1.66220 0.00000 0.00000 -0.00001 -0.00001 1.66219 A9 2.01601 0.00000 0.00000 0.00003 0.00003 2.01605 A10 1.70232 0.00000 0.00000 0.00012 0.00012 1.70244 A11 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A12 2.09442 0.00000 0.00000 0.00006 0.00006 2.09448 A13 1.71229 0.00000 0.00000 -0.00004 -0.00004 1.71225 A14 1.66245 0.00000 0.00000 -0.00012 -0.00012 1.66233 A15 2.01604 0.00000 0.00000 -0.00005 -0.00005 2.01599 A16 2.06023 0.00000 0.00000 0.00001 0.00001 2.06023 A17 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A18 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10990 A19 1.53302 0.00000 0.00000 -0.00014 -0.00014 1.53288 A20 1.88240 0.00000 0.00000 0.00014 0.00014 1.88254 A21 1.77889 0.00000 0.00000 -0.00006 -0.00006 1.77883 A22 2.29960 0.00000 0.00000 0.00004 0.00004 2.29965 A23 1.94739 0.00000 0.00000 -0.00004 -0.00004 1.94735 A24 1.90621 0.00000 0.00000 0.00002 0.00002 1.90624 A25 1.88269 0.00000 0.00000 -0.00013 -0.00013 1.88256 A26 1.53334 0.00000 0.00000 -0.00001 -0.00001 1.53333 A27 1.77868 0.00001 0.00000 0.00033 0.00033 1.77901 A28 2.29946 0.00000 0.00000 -0.00001 -0.00001 2.29945 A29 1.90618 0.00000 0.00000 -0.00002 -0.00002 1.90616 A30 1.94731 0.00000 0.00000 -0.00004 -0.00004 1.94727 A31 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93893 A32 1.87870 0.00000 0.00000 0.00005 0.00005 1.87876 A33 1.96889 0.00000 0.00000 -0.00001 -0.00001 1.96888 A34 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A35 1.92713 0.00000 0.00000 -0.00001 -0.00001 1.92712 A36 1.90604 0.00000 0.00000 0.00002 0.00002 1.90606 A37 1.96890 0.00000 0.00000 0.00000 0.00000 1.96890 A38 1.93891 0.00000 0.00000 0.00004 0.00004 1.93895 A39 1.87878 0.00000 0.00000 -0.00005 -0.00005 1.87872 A40 1.92711 0.00000 0.00000 0.00002 0.00002 1.92714 A41 1.90606 0.00000 0.00000 -0.00002 -0.00002 1.90604 A42 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A43 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86978 A44 1.86977 0.00000 0.00000 0.00002 0.00002 1.86979 A45 1.85874 0.00000 0.00000 -0.00001 -0.00001 1.85873 A46 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A47 1.89739 0.00000 0.00000 0.00001 0.00001 1.89740 A48 1.88611 0.00000 0.00000 0.00001 0.00001 1.88612 A49 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A50 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03078 D1 -1.13627 0.00000 0.00000 0.00011 0.00011 -1.13615 D2 -2.95059 0.00000 0.00000 0.00010 0.00010 -2.95050 D3 0.61816 0.00000 0.00000 0.00014 0.00014 0.61830 D4 1.81395 0.00000 0.00000 0.00012 0.00012 1.81408 D5 -0.00037 0.00000 0.00000 0.00010 0.00010 -0.00027 D6 -2.71480 0.00000 0.00000 0.00014 0.00014 -2.71466 D7 0.00000 0.00000 0.00000 0.00018 0.00018 0.00018 D8 2.95166 0.00000 0.00000 0.00014 0.00014 2.95180 D9 -2.95170 0.00000 0.00000 0.00017 0.00017 -2.95153 D10 -0.00004 0.00000 0.00000 0.00014 0.00014 0.00010 D11 -2.95402 0.00000 0.00000 -0.00038 -0.00038 -2.95440 D12 0.99964 0.00000 0.00000 -0.00041 -0.00041 0.99923 D13 -1.00620 0.00000 0.00000 -0.00046 -0.00046 -1.00666 D14 -0.82445 0.00000 0.00000 -0.00030 -0.00030 -0.82475 D15 3.12921 0.00000 0.00000 -0.00033 -0.00033 3.12888 D16 1.12337 0.00000 0.00000 -0.00038 -0.00038 1.12299 D17 1.21299 0.00000 0.00000 -0.00028 -0.00028 1.21271 D18 -1.11654 0.00000 0.00000 -0.00031 -0.00031 -1.11684 D19 -3.12238 0.00000 0.00000 -0.00036 -0.00036 -3.12274 D20 -0.58787 0.00000 0.00000 -0.00067 -0.00067 -0.58853 D21 -2.76249 0.00000 0.00000 -0.00072 -0.00072 -2.76322 D22 1.51618 0.00000 0.00000 -0.00073 -0.00073 1.51545 D23 1.18915 0.00000 0.00000 -0.00058 -0.00058 1.18857 D24 -0.98547 0.00000 0.00000 -0.00064 -0.00064 -0.98612 D25 -2.98998 0.00000 0.00000 -0.00065 -0.00065 -2.99063 D26 2.96202 0.00000 0.00000 -0.00064 -0.00064 2.96138 D27 0.78739 0.00000 0.00000 -0.00069 -0.00069 0.78670 D28 -1.21712 0.00000 0.00000 -0.00070 -0.00070 -1.21782 D29 1.13634 0.00000 0.00000 -0.00003 -0.00003 1.13631 D30 -1.81385 0.00000 0.00000 0.00000 0.00000 -1.81385 D31 2.95075 0.00000 0.00000 0.00000 0.00000 2.95074 D32 0.00056 0.00000 0.00000 0.00003 0.00003 0.00059 D33 -0.61848 0.00000 0.00000 0.00002 0.00002 -0.61847 D34 2.71452 0.00000 0.00000 0.00005 0.00005 2.71456 D35 -0.99908 0.00000 0.00000 -0.00031 -0.00031 -0.99939 D36 2.95452 0.00000 0.00000 -0.00026 -0.00026 2.95426 D37 1.00673 0.00000 0.00000 -0.00023 -0.00023 1.00650 D38 -3.12868 0.00000 0.00000 -0.00033 -0.00033 -3.12901 D39 0.82493 0.00000 0.00000 -0.00028 -0.00028 0.82465 D40 -1.12286 0.00000 0.00000 -0.00025 -0.00025 -1.12312 D41 1.11700 0.00000 0.00000 -0.00025 -0.00025 1.11675 D42 -1.21258 0.00000 0.00000 -0.00020 -0.00020 -1.21278 D43 3.12281 0.00000 0.00000 -0.00017 -0.00017 3.12264 D44 2.76357 0.00000 0.00000 -0.00060 -0.00060 2.76297 D45 -1.51508 0.00000 0.00000 -0.00061 -0.00061 -1.51569 D46 0.58889 0.00000 0.00000 -0.00056 -0.00056 0.58833 D47 0.98617 0.00000 0.00000 -0.00068 -0.00068 0.98548 D48 2.99070 0.00000 0.00000 -0.00070 -0.00070 2.99000 D49 -1.18852 0.00000 0.00000 -0.00064 -0.00064 -1.18916 D50 -0.78678 0.00000 0.00000 -0.00057 -0.00057 -0.78735 D51 1.21775 0.00000 0.00000 -0.00058 -0.00058 1.21717 D52 -2.96146 0.00000 0.00000 -0.00052 -0.00052 -2.96199 D53 -0.00033 0.00000 0.00000 0.00041 0.00041 0.00009 D54 1.80771 0.00000 0.00000 0.00026 0.00026 1.80798 D55 -1.92019 0.00000 0.00000 0.00010 0.00010 -1.92009 D56 -1.80769 0.00000 0.00000 0.00046 0.00046 -1.80723 D57 0.00035 0.00000 0.00000 0.00031 0.00031 0.00066 D58 2.55563 0.00000 0.00000 0.00015 0.00015 2.55578 D59 1.91966 0.00000 0.00000 0.00042 0.00042 1.92008 D60 -2.55549 0.00000 0.00000 0.00027 0.00027 -2.55521 D61 -0.00020 0.00000 0.00000 0.00011 0.00011 -0.00009 D62 1.89192 0.00000 0.00000 0.00007 0.00007 1.89199 D63 -2.77846 0.00000 0.00000 -0.00012 -0.00012 -2.77858 D64 -0.09634 0.00000 0.00000 -0.00007 -0.00007 -0.09640 D65 -1.89181 0.00000 0.00000 -0.00012 -0.00012 -1.89192 D66 0.09666 0.00000 0.00000 -0.00011 -0.00011 0.09655 D67 2.77833 0.00000 0.00000 -0.00023 -0.00023 2.77810 D68 -0.00064 0.00000 0.00000 0.00081 0.00081 0.00017 D69 2.18042 0.00000 0.00000 0.00088 0.00088 2.18130 D70 -2.08901 0.00000 0.00000 0.00090 0.00090 -2.08812 D71 -2.18178 0.00000 0.00000 0.00087 0.00087 -2.18092 D72 -0.00072 0.00000 0.00000 0.00094 0.00094 0.00021 D73 2.01303 0.00000 0.00000 0.00095 0.00095 2.01398 D74 2.08761 0.00000 0.00000 0.00089 0.00089 2.08850 D75 -2.01451 0.00000 0.00000 0.00095 0.00095 -2.01356 D76 -0.00076 0.00000 0.00000 0.00097 0.00097 0.00022 D77 0.15259 0.00000 0.00000 -0.00001 -0.00001 0.15258 D78 2.17544 0.00000 0.00000 -0.00001 -0.00001 2.17543 D79 -1.88904 0.00000 0.00000 -0.00001 -0.00001 -1.88905 D80 -0.15271 0.00000 0.00000 0.00007 0.00007 -0.15264 D81 -2.17556 0.00000 0.00000 0.00008 0.00008 -2.17548 D82 1.88889 0.00000 0.00000 0.00009 0.00009 1.88898 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.179592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679840 0.694158 1.421061 2 6 0 -1.003068 1.359054 0.245944 3 6 0 -1.015284 -1.354184 0.221233 4 6 0 -0.686280 -0.713714 1.408289 5 6 0 0.672883 0.704529 -0.916964 6 1 0 0.389063 1.427278 -1.657835 7 6 0 0.666381 -0.694753 -0.929456 8 1 0 0.376355 -1.401350 -1.683423 9 1 0 -0.860575 -2.427428 0.118098 10 1 0 -0.838370 2.432477 0.162110 11 6 0 -2.054076 -0.755698 -0.697003 12 1 0 -1.936605 -1.132461 -1.729866 13 1 0 -3.049263 -1.119993 -0.362567 14 6 0 -2.047209 0.786783 -0.682845 15 1 0 -1.926523 1.181397 -1.708645 16 1 0 -3.039081 1.153701 -0.341479 17 8 0 1.761112 1.157185 -0.140438 18 8 0 1.750436 -1.171204 -0.161273 19 6 0 2.378344 -0.015307 0.455979 20 1 0 -0.272476 -1.268653 2.245088 21 1 0 -0.260957 1.230001 2.267728 22 1 0 3.440475 -0.017713 0.180993 23 1 0 2.153052 -0.023872 1.530436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388332 0.000000 3 C 2.397461 2.713378 0.000000 4 C 1.407945 2.397451 1.388361 0.000000 5 C 2.701171 2.142328 2.895462 3.043934 0.000000 6 H 3.340601 2.359461 3.638629 3.891186 1.073224 7 C 3.044063 2.895989 2.141713 2.700946 1.399352 8 H 3.891597 3.639381 2.359364 3.340767 2.260556 9 H 3.387430 3.791319 1.089231 2.152159 3.637581 10 H 2.152172 1.089216 3.791253 3.387420 2.536551 11 C 2.911495 2.542821 1.510111 2.510953 3.101120 12 H 3.852835 3.314055 2.169052 3.403921 3.293139 13 H 3.476585 3.271525 2.129023 2.980718 4.182177 14 C 2.510916 1.510090 2.542827 2.911436 2.731387 15 H 3.403922 2.169043 3.314206 3.852912 2.758817 16 H 2.980562 2.128986 3.271374 3.476291 3.783069 17 O 2.934437 2.798345 3.761138 3.447978 1.411430 18 O 3.448130 3.761625 2.798035 2.934349 2.291411 19 C 3.284389 3.656081 3.655736 3.284294 2.304720 20 H 2.167393 3.381596 2.157561 1.086013 3.845221 21 H 1.086018 2.157544 3.381592 2.167386 3.360125 22 H 4.361368 4.652396 4.652050 4.361282 3.063774 23 H 2.924518 3.677431 3.677240 2.924484 2.951480 6 7 8 9 10 6 H 0.000000 7 C 2.260631 0.000000 8 H 2.828773 1.073248 0.000000 9 H 4.424284 2.535967 2.414189 0.000000 10 H 2.414376 3.638043 4.424904 4.860155 0.000000 11 C 3.414310 2.731051 2.701275 2.209868 3.518590 12 H 3.459217 2.758221 2.329000 2.499951 4.182640 13 H 4.470838 3.782619 3.682211 2.594375 4.217034 14 C 2.701159 3.101506 3.415076 3.518631 2.209876 15 H 2.329158 3.293968 3.460414 4.182924 2.499800 16 H 3.682364 4.182457 4.471499 4.216822 2.594610 17 O 2.063483 2.291432 3.293093 4.448543 2.911222 18 O 3.293197 1.411484 2.063495 2.910932 4.448934 19 C 3.241373 2.304754 3.241314 4.052540 4.052808 20 H 4.789414 3.359844 3.983942 2.492531 4.284554 21 H 3.983903 3.845338 4.789757 4.284535 2.492586 22 H 3.844529 3.063834 3.844390 4.930488 4.930751 23 H 3.922061 2.951498 3.922116 4.105329 4.105432 11 12 13 14 15 11 C 0.000000 12 H 1.105693 0.000000 13 H 1.111285 1.762858 0.000000 14 C 1.542560 2.189060 2.177724 0.000000 15 H 2.189070 2.313977 2.892899 1.105690 0.000000 16 H 2.177713 2.893027 2.273814 1.111292 1.762865 17 O 4.304015 4.630537 5.326781 3.864546 4.007308 18 O 3.864449 4.007026 4.804191 4.304400 4.631320 19 C 4.639385 4.964346 5.599041 4.639589 4.964834 20 H 3.477517 4.311396 3.812153 3.993405 4.936661 21 H 3.993483 4.936576 4.496174 3.477502 4.311382 22 H 5.612985 5.814383 6.605088 5.613209 5.814918 23 H 4.816324 5.346385 5.643494 4.816427 5.346705 16 17 18 19 20 16 H 0.000000 17 O 4.804403 0.000000 18 O 5.327019 2.328507 0.000000 19 C 5.599197 1.453075 1.453054 0.000000 20 H 4.495801 3.963699 3.145194 3.434914 0.000000 21 H 3.812054 3.145366 3.963777 3.434987 2.498783 22 H 6.605289 2.074600 2.074590 1.097154 4.428470 23 H 5.643491 2.083347 2.083350 1.097856 2.818403 21 22 23 21 H 0.000000 22 H 4.428527 0.000000 23 H 2.818374 1.865072 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 0.600535 -0.704338 1.452405 2 6 0 0.990894 -1.356757 0.290753 3 6 0 0.990314 1.356621 0.291225 4 6 0 0.600333 0.703607 1.452705 5 6 0 -0.622454 -0.699348 -0.956038 6 1 0 -0.294851 -1.413838 -1.686785 7 6 0 -0.622566 0.700004 -0.955534 8 1 0 -0.295492 1.414934 -1.686122 9 1 0 0.835880 2.430037 0.189477 10 1 0 0.836609 -2.430118 0.188365 11 6 0 2.080790 0.771588 -0.574241 12 1 0 2.017922 1.157375 -1.608540 13 1 0 3.054323 1.137439 -0.182656 14 6 0 2.081191 -0.770973 -0.574396 15 1 0 2.018744 -1.156602 -1.608775 16 1 0 3.054844 -1.136375 -0.182668 17 8 0 -1.749083 -1.164317 -0.244249 18 8 0 -1.749408 1.164190 -0.243463 19 6 0 -2.404051 -0.000335 0.328105 20 1 0 0.138578 1.248793 2.270616 21 1 0 0.138849 -1.249990 2.270050 22 1 0 -3.449585 -0.000372 -0.004472 23 1 0 -2.237803 -0.000694 1.413300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533345 1.0814140 0.9942765 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 382.1405958146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000035 -0.000020 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) = -0.615377039253E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000004187 -0.000000945 0.000001470 2 6 0.000000063 -0.000003516 -0.000004836 3 6 -0.000002452 -0.000005882 -0.000002806 4 6 0.000003680 0.000002137 0.000002438 5 6 0.000000142 0.000010602 0.000001299 6 1 0.000001346 -0.000001251 -0.000003963 7 6 0.000004117 0.000001353 0.000001127 8 1 -0.000000450 -0.000000406 0.000001033 9 1 0.000000397 -0.000000570 0.000000942 10 1 0.000000096 -0.000000079 0.000001629 11 6 -0.000001380 0.000000603 -0.000000608 12 1 -0.000001327 -0.000000600 -0.000000004 13 1 0.000000050 0.000000820 0.000001127 14 6 -0.000002286 0.000000462 0.000000240 15 1 0.000000622 -0.000000443 -0.000000283 16 1 -0.000000106 0.000000386 -0.000000795 17 8 -0.000000077 -0.000001543 0.000002100 18 8 -0.000003445 -0.000001341 -0.000000421 19 6 -0.000001908 0.000000620 -0.000000116 20 1 -0.000000108 0.000000225 0.000000230 21 1 0.000000076 -0.000000300 0.000000076 22 1 -0.000000044 -0.000000156 0.000000246 23 1 -0.000001194 -0.000000176 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010602 RMS 0.000002179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004272 RMS 0.000001414 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 2 3 4 5 6 7 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10066 0.00078 0.00232 0.00336 0.00412 Eigenvalues --- 0.01039 0.01052 0.01313 0.01717 0.01922 Eigenvalues --- 0.02280 0.02319 0.02390 0.02840 0.02950 Eigenvalues --- 0.02969 0.03194 0.03280 0.03638 0.03716 Eigenvalues --- 0.04337 0.04362 0.05034 0.05162 0.05811 Eigenvalues --- 0.05885 0.06435 0.06535 0.06857 0.06970 Eigenvalues --- 0.07622 0.08875 0.09086 0.09334 0.10117 Eigenvalues --- 0.10274 0.10423 0.11907 0.14241 0.19622 Eigenvalues --- 0.24259 0.24506 0.24541 0.25197 0.25697 Eigenvalues --- 0.25708 0.26080 0.26258 0.26535 0.26783 Eigenvalues --- 0.27025 0.27534 0.30973 0.31725 0.33039 Eigenvalues --- 0.33460 0.34646 0.34948 0.38119 0.42787 Eigenvalues --- 0.45468 0.53230 0.57859 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R2 R1 1 0.60856 0.60745 -0.15066 0.14656 -0.13901 R7 D60 D58 D67 D63 1 -0.13664 -0.12957 0.12320 0.11361 -0.10988 RFO step: Lambda0=7.317418199D-11 Lambda=-1.32423801D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015989 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62357 0.00000 0.00000 0.00004 0.00004 2.62360 R2 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04841 0.00000 0.00000 -0.00062 -0.00062 4.04779 R5 2.05832 0.00000 0.00000 0.00002 0.00002 2.05834 R6 2.85366 0.00000 0.00000 0.00002 0.00002 2.85367 R7 2.62362 0.00000 0.00000 -0.00003 -0.00003 2.62360 R8 4.04725 0.00000 0.00000 0.00066 0.00066 4.04791 R9 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R10 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85367 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02810 0.00000 0.00000 0.00002 0.00002 2.02812 R13 2.64439 0.00000 0.00000 0.00001 0.00001 2.64440 R14 2.66722 0.00000 0.00000 0.00005 0.00005 2.66727 R15 2.02814 0.00000 0.00000 -0.00003 -0.00003 2.02812 R16 2.66732 0.00000 0.00000 -0.00006 -0.00006 2.66725 R17 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 R18 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R21 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R22 2.74591 0.00000 0.00000 -0.00002 -0.00002 2.74589 R23 2.74587 0.00000 0.00000 0.00002 0.00002 2.74590 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06024 A2 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A4 1.70218 0.00000 0.00000 0.00011 0.00011 1.70229 A5 2.09661 0.00000 0.00000 -0.00006 -0.00006 2.09655 A6 2.09449 0.00000 0.00000 -0.00001 -0.00001 2.09448 A7 1.71229 0.00000 0.00000 -0.00003 -0.00003 1.71225 A8 1.66219 0.00000 0.00000 0.00013 0.00013 1.66233 A9 2.01605 0.00000 0.00000 -0.00001 -0.00001 2.01603 A10 1.70244 0.00000 0.00000 -0.00020 -0.00020 1.70224 A11 2.09652 0.00000 0.00000 0.00003 0.00003 2.09655 A12 2.09448 0.00000 0.00000 0.00002 0.00002 2.09451 A13 1.71225 0.00000 0.00000 0.00004 0.00004 1.71228 A14 1.66233 0.00000 0.00000 -0.00005 -0.00005 1.66229 A15 2.01599 0.00000 0.00000 0.00004 0.00004 2.01603 A16 2.06023 0.00000 0.00000 0.00001 0.00001 2.06025 A17 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A18 2.10990 0.00000 0.00000 0.00000 0.00000 2.10991 A19 1.53288 0.00000 0.00000 0.00032 0.00032 1.53319 A20 1.88254 0.00000 0.00000 0.00001 0.00001 1.88254 A21 1.77883 0.00000 0.00000 0.00002 0.00002 1.77885 A22 2.29965 0.00000 0.00000 -0.00013 -0.00013 2.29951 A23 1.94735 0.00000 0.00000 -0.00002 -0.00002 1.94733 A24 1.90624 0.00000 0.00000 -0.00004 -0.00004 1.90619 A25 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88254 A26 1.53333 0.00000 0.00000 -0.00021 -0.00021 1.53312 A27 1.77901 0.00000 0.00000 -0.00014 -0.00014 1.77887 A28 2.29945 0.00000 0.00000 0.00009 0.00009 2.29954 A29 1.90616 0.00000 0.00000 0.00004 0.00004 1.90620 A30 1.94727 0.00000 0.00000 0.00006 0.00006 1.94733 A31 1.93893 0.00000 0.00000 0.00000 0.00000 1.93894 A32 1.87876 0.00000 0.00000 -0.00001 -0.00001 1.87874 A33 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A34 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A35 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A36 1.90606 0.00000 0.00000 -0.00002 -0.00002 1.90605 A37 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A38 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A39 1.87872 0.00000 0.00000 0.00001 0.00001 1.87873 A40 1.92714 0.00000 0.00000 0.00000 0.00000 1.92713 A41 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A42 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A43 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A44 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86977 A45 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.88611 0.00000 0.00000 0.00001 0.00001 1.88612 A47 1.89740 0.00000 0.00000 0.00001 0.00001 1.89742 A48 1.88612 0.00000 0.00000 0.00000 0.00000 1.88612 A49 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89741 A50 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13615 0.00000 0.00000 -0.00012 -0.00012 -1.13627 D2 -2.95050 0.00000 0.00000 -0.00013 -0.00013 -2.95063 D3 0.61830 0.00000 0.00000 0.00010 0.00010 0.61840 D4 1.81408 0.00000 0.00000 -0.00015 -0.00015 1.81392 D5 -0.00027 0.00000 0.00000 -0.00016 -0.00016 -0.00043 D6 -2.71466 0.00000 0.00000 0.00007 0.00007 -2.71459 D7 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D8 2.95180 0.00000 0.00000 -0.00013 -0.00013 2.95168 D9 -2.95153 0.00000 0.00000 -0.00014 -0.00014 -2.95167 D10 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D11 -2.95440 0.00000 0.00000 0.00005 0.00005 -2.95435 D12 0.99923 0.00000 0.00000 0.00006 0.00006 0.99929 D13 -1.00666 0.00000 0.00000 0.00010 0.00010 -1.00656 D14 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82475 D15 3.12888 0.00000 0.00000 0.00001 0.00001 3.12890 D16 1.12299 0.00000 0.00000 0.00005 0.00005 1.12304 D17 1.21271 0.00000 0.00000 0.00001 0.00001 1.21272 D18 -1.11684 0.00000 0.00000 0.00002 0.00002 -1.11682 D19 -3.12274 0.00000 0.00000 0.00006 0.00006 -3.12268 D20 -0.58853 0.00000 0.00000 0.00003 0.00003 -0.58850 D21 -2.76322 0.00000 0.00000 0.00004 0.00004 -2.76317 D22 1.51545 0.00000 0.00000 0.00004 0.00004 1.51549 D23 1.18857 0.00000 0.00000 0.00024 0.00024 1.18881 D24 -0.98612 0.00000 0.00000 0.00025 0.00025 -0.98586 D25 -2.99063 0.00000 0.00000 0.00025 0.00025 -2.99038 D26 2.96138 0.00000 0.00000 0.00027 0.00027 2.96165 D27 0.78670 0.00000 0.00000 0.00028 0.00028 0.78698 D28 -1.21782 0.00000 0.00000 0.00027 0.00027 -1.21754 D29 1.13631 0.00000 0.00000 -0.00006 -0.00006 1.13625 D30 -1.81385 0.00000 0.00000 -0.00010 -0.00010 -1.81395 D31 2.95074 0.00000 0.00000 -0.00013 -0.00013 2.95061 D32 0.00059 0.00000 0.00000 -0.00018 -0.00018 0.00041 D33 -0.61847 0.00000 0.00000 0.00012 0.00012 -0.61835 D34 2.71456 0.00000 0.00000 0.00007 0.00007 2.71463 D35 -0.99939 0.00000 0.00000 0.00001 0.00001 -0.99938 D36 2.95426 0.00000 0.00000 0.00001 0.00001 2.95427 D37 1.00650 0.00000 0.00000 -0.00001 -0.00001 1.00649 D38 -3.12901 0.00000 0.00000 0.00002 0.00002 -3.12898 D39 0.82465 0.00000 0.00000 0.00002 0.00002 0.82466 D40 -1.12312 0.00000 0.00000 0.00000 0.00000 -1.12311 D41 1.11675 0.00000 0.00000 -0.00001 -0.00001 1.11674 D42 -1.21278 0.00000 0.00000 -0.00002 -0.00002 -1.21279 D43 3.12264 0.00000 0.00000 -0.00003 -0.00003 3.12261 D44 2.76297 0.00000 0.00000 0.00004 0.00004 2.76301 D45 -1.51569 0.00000 0.00000 0.00004 0.00004 -1.51565 D46 0.58833 0.00000 0.00000 0.00002 0.00002 0.58835 D47 0.98548 0.00000 0.00000 0.00030 0.00030 0.98578 D48 2.99000 0.00000 0.00000 0.00030 0.00030 2.99030 D49 -1.18916 0.00000 0.00000 0.00028 0.00028 -1.18888 D50 -0.78735 0.00000 0.00000 0.00027 0.00027 -0.78707 D51 1.21717 0.00000 0.00000 0.00027 0.00027 1.21745 D52 -2.96199 0.00000 0.00000 0.00025 0.00025 -2.96173 D53 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00005 D54 1.80798 0.00000 0.00000 -0.00030 -0.00030 1.80767 D55 -1.92009 0.00000 0.00000 0.00012 0.00012 -1.91997 D56 -1.80723 0.00000 0.00000 -0.00043 -0.00043 -1.80766 D57 0.00066 0.00000 0.00000 -0.00070 -0.00070 -0.00004 D58 2.55578 0.00000 0.00000 -0.00027 -0.00027 2.55550 D59 1.92008 0.00000 0.00000 -0.00003 -0.00003 1.92005 D60 -2.55521 0.00000 0.00000 -0.00030 -0.00030 -2.55551 D61 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00003 D62 1.89199 0.00000 0.00000 -0.00014 -0.00014 1.89185 D63 -2.77858 0.00000 0.00000 0.00021 0.00021 -2.77837 D64 -0.09640 0.00000 0.00000 -0.00014 -0.00014 -0.09655 D65 -1.89192 0.00000 0.00000 0.00002 0.00002 -1.89191 D66 0.09655 0.00000 0.00000 -0.00005 -0.00005 0.09650 D67 2.77810 0.00000 0.00000 0.00029 0.00029 2.77839 D68 0.00017 0.00000 0.00000 -0.00008 -0.00008 0.00009 D69 2.18130 0.00000 0.00000 -0.00009 -0.00009 2.18121 D70 -2.08812 0.00000 0.00000 -0.00008 -0.00008 -2.08820 D71 -2.18092 0.00000 0.00000 -0.00009 -0.00009 -2.18101 D72 0.00021 0.00000 0.00000 -0.00011 -0.00011 0.00011 D73 2.01398 0.00000 0.00000 -0.00010 -0.00010 2.01388 D74 2.08850 0.00000 0.00000 -0.00010 -0.00010 2.08841 D75 -2.01356 0.00000 0.00000 -0.00011 -0.00011 -2.01366 D76 0.00022 0.00000 0.00000 -0.00010 -0.00010 0.00011 D77 0.15258 0.00000 0.00000 0.00011 0.00011 0.15269 D78 2.17543 0.00000 0.00000 0.00011 0.00011 2.17555 D79 -1.88905 0.00000 0.00000 0.00013 0.00013 -1.88892 D80 -0.15264 0.00000 0.00000 -0.00004 -0.00004 -0.15267 D81 -2.17548 0.00000 0.00000 -0.00005 -0.00005 -2.17553 D82 1.88898 0.00000 0.00000 -0.00003 -0.00003 1.88895 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-6.584580D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,21) 1.086 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1423 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,7) 2.1417 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,20) 1.086 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0732 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3994 -DE/DX = 0.0 ! ! R14 R(5,17) 1.4114 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R16 R(7,18) 1.4115 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1113 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5426 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1113 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4531 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4531 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.044 -DE/DX = 0.0 ! ! A2 A(2,1,21) 120.8892 -DE/DX = 0.0 ! ! A3 A(4,1,21) 120.1465 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.5277 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.1269 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.0056 -DE/DX = 0.0 ! ! A7 A(5,2,10) 98.1069 -DE/DX = 0.0 ! ! A8 A(5,2,14) 95.2367 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5109 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.5427 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1219 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.0051 -DE/DX = 0.0 ! ! A13 A(7,3,9) 98.1047 -DE/DX = 0.0 ! ! A14 A(7,3,11) 95.2446 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.5077 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0427 -DE/DX = 0.0 ! ! A17 A(1,4,20) 120.1475 -DE/DX = 0.0 ! ! A18 A(3,4,20) 120.8886 -DE/DX = 0.0 ! ! A19 A(2,5,6) 87.8274 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.8615 -DE/DX = 0.0 ! ! A21 A(2,5,17) 101.9195 -DE/DX = 0.0 ! ! A22 A(6,5,7) 131.76 -DE/DX = 0.0 ! ! A23 A(6,5,17) 111.5748 -DE/DX = 0.0 ! ! A24 A(7,5,17) 109.2193 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.8626 -DE/DX = 0.0 ! ! A26 A(3,7,8) 87.8534 -DE/DX = 0.0 ! ! A27 A(3,7,18) 101.9297 -DE/DX = 0.0 ! ! A28 A(5,7,8) 131.7489 -DE/DX = 0.0 ! ! A29 A(5,7,18) 109.2147 -DE/DX = 0.0 ! ! A30 A(8,7,18) 111.5702 -DE/DX = 0.0 ! ! A31 A(3,11,12) 111.0928 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.6447 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8087 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.341 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.4159 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.2094 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8095 -DE/DX = 0.0 ! ! A38 A(2,14,15) 111.0937 -DE/DX = 0.0 ! ! A39 A(2,14,16) 107.6429 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.4168 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.2082 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3413 -DE/DX = 0.0 ! ! A43 A(5,17,19) 107.1303 -DE/DX = 0.0 ! ! A44 A(7,18,19) 107.1308 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.4974 -DE/DX = 0.0 ! ! A46 A(17,19,22) 108.066 -DE/DX = 0.0 ! ! A47 A(17,19,23) 108.7131 -DE/DX = 0.0 ! ! A48 A(18,19,22) 108.0666 -DE/DX = 0.0 ! ! A49 A(18,19,23) 108.7149 -DE/DX = 0.0 ! ! A50 A(22,19,23) 116.3553 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.0968 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -169.051 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 35.4258 -DE/DX = 0.0 ! ! D4 D(21,1,2,5) 103.9389 -DE/DX = 0.0 ! ! D5 D(21,1,2,10) -0.0153 -DE/DX = 0.0 ! ! D6 D(21,1,2,14) -155.5385 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.01 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) 169.1258 -DE/DX = 0.0 ! ! D9 D(21,1,4,3) -169.1101 -DE/DX = 0.0 ! ! D10 D(21,1,4,20) 0.0056 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -169.2748 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.2519 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -57.6775 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -47.2549 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 179.2717 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 64.3424 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 69.4829 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -63.9904 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -178.9197 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -33.7204 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -158.3206 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 86.8292 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 68.0999 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -56.5003 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -171.3505 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 169.6747 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 45.0745 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -69.7757 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 65.1055 -DE/DX = 0.0 ! ! D30 D(7,3,4,20) -103.9259 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 169.0652 -DE/DX = 0.0 ! ! D32 D(9,3,4,20) 0.0338 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -35.4354 -DE/DX = 0.0 ! ! D34 D(11,3,4,20) 155.5331 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.2611 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 169.2668 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 57.6681 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -179.279 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 47.2488 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -64.3498 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 63.9851 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -69.487 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 178.9144 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 158.3067 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -86.8429 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 33.709 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 56.464 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 171.3145 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -68.1336 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -45.1117 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 69.7388 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -169.7093 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.005 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 103.5894 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -110.0128 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -103.5468 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0376 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 146.4354 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 110.0127 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -146.4029 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) -0.0052 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 108.4032 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -159.2008 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -5.5235 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -108.3992 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 5.5318 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 159.1732 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0097 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.9791 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -119.6403 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.9573 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0122 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.3927 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 119.6623 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.3682 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0123 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 8.7422 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 124.6432 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -108.2348 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -8.7454 -DE/DX = 0.0 ! ! D81 D(7,18,19,22) -124.6459 -DE/DX = 0.0 ! ! D82 D(7,18,19,23) 108.2306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679840 0.694158 1.421061 2 6 0 -1.003068 1.359054 0.245944 3 6 0 -1.015284 -1.354184 0.221233 4 6 0 -0.686280 -0.713714 1.408289 5 6 0 0.672883 0.704529 -0.916964 6 1 0 0.389063 1.427278 -1.657835 7 6 0 0.666381 -0.694753 -0.929456 8 1 0 0.376355 -1.401350 -1.683423 9 1 0 -0.860575 -2.427428 0.118098 10 1 0 -0.838370 2.432477 0.162110 11 6 0 -2.054076 -0.755698 -0.697003 12 1 0 -1.936605 -1.132461 -1.729866 13 1 0 -3.049263 -1.119993 -0.362567 14 6 0 -2.047209 0.786783 -0.682845 15 1 0 -1.926523 1.181397 -1.708645 16 1 0 -3.039081 1.153701 -0.341479 17 8 0 1.761112 1.157185 -0.140438 18 8 0 1.750436 -1.171204 -0.161273 19 6 0 2.378344 -0.015307 0.455979 20 1 0 -0.272476 -1.268653 2.245088 21 1 0 -0.260957 1.230001 2.267728 22 1 0 3.440475 -0.017713 0.180993 23 1 0 2.153052 -0.023872 1.530436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388332 0.000000 3 C 2.397461 2.713378 0.000000 4 C 1.407945 2.397451 1.388361 0.000000 5 C 2.701171 2.142328 2.895462 3.043934 0.000000 6 H 3.340601 2.359461 3.638629 3.891186 1.073224 7 C 3.044063 2.895989 2.141713 2.700946 1.399352 8 H 3.891597 3.639381 2.359364 3.340767 2.260556 9 H 3.387430 3.791319 1.089231 2.152159 3.637581 10 H 2.152172 1.089216 3.791253 3.387420 2.536551 11 C 2.911495 2.542821 1.510111 2.510953 3.101120 12 H 3.852835 3.314055 2.169052 3.403921 3.293139 13 H 3.476585 3.271525 2.129023 2.980718 4.182177 14 C 2.510916 1.510090 2.542827 2.911436 2.731387 15 H 3.403922 2.169043 3.314206 3.852912 2.758817 16 H 2.980562 2.128986 3.271374 3.476291 3.783069 17 O 2.934437 2.798345 3.761138 3.447978 1.411430 18 O 3.448130 3.761625 2.798035 2.934349 2.291411 19 C 3.284389 3.656081 3.655736 3.284294 2.304720 20 H 2.167393 3.381596 2.157561 1.086013 3.845221 21 H 1.086018 2.157544 3.381592 2.167386 3.360125 22 H 4.361368 4.652396 4.652050 4.361282 3.063774 23 H 2.924518 3.677431 3.677240 2.924484 2.951480 6 7 8 9 10 6 H 0.000000 7 C 2.260631 0.000000 8 H 2.828773 1.073248 0.000000 9 H 4.424284 2.535967 2.414189 0.000000 10 H 2.414376 3.638043 4.424904 4.860155 0.000000 11 C 3.414310 2.731051 2.701275 2.209868 3.518590 12 H 3.459217 2.758221 2.329000 2.499951 4.182640 13 H 4.470838 3.782619 3.682211 2.594375 4.217034 14 C 2.701159 3.101506 3.415076 3.518631 2.209876 15 H 2.329158 3.293968 3.460414 4.182924 2.499800 16 H 3.682364 4.182457 4.471499 4.216822 2.594610 17 O 2.063483 2.291432 3.293093 4.448543 2.911222 18 O 3.293197 1.411484 2.063495 2.910932 4.448934 19 C 3.241373 2.304754 3.241314 4.052540 4.052808 20 H 4.789414 3.359844 3.983942 2.492531 4.284554 21 H 3.983903 3.845338 4.789757 4.284535 2.492586 22 H 3.844529 3.063834 3.844390 4.930488 4.930751 23 H 3.922061 2.951498 3.922116 4.105329 4.105432 11 12 13 14 15 11 C 0.000000 12 H 1.105693 0.000000 13 H 1.111285 1.762858 0.000000 14 C 1.542560 2.189060 2.177724 0.000000 15 H 2.189070 2.313977 2.892899 1.105690 0.000000 16 H 2.177713 2.893027 2.273814 1.111292 1.762865 17 O 4.304015 4.630537 5.326781 3.864546 4.007308 18 O 3.864449 4.007026 4.804191 4.304400 4.631320 19 C 4.639385 4.964346 5.599041 4.639589 4.964834 20 H 3.477517 4.311396 3.812153 3.993405 4.936661 21 H 3.993483 4.936576 4.496174 3.477502 4.311382 22 H 5.612985 5.814383 6.605088 5.613209 5.814918 23 H 4.816324 5.346385 5.643494 4.816427 5.346705 16 17 18 19 20 16 H 0.000000 17 O 4.804403 0.000000 18 O 5.327019 2.328507 0.000000 19 C 5.599197 1.453075 1.453054 0.000000 20 H 4.495801 3.963699 3.145194 3.434914 0.000000 21 H 3.812054 3.145366 3.963777 3.434987 2.498783 22 H 6.605289 2.074600 2.074590 1.097154 4.428470 23 H 5.643491 2.083347 2.083350 1.097856 2.818403 21 22 23 21 H 0.000000 22 H 4.428527 0.000000 23 H 2.818374 1.865072 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 0.600535 -0.704338 1.452405 2 6 0 0.990894 -1.356757 0.290753 3 6 0 0.990314 1.356621 0.291225 4 6 0 0.600333 0.703607 1.452705 5 6 0 -0.622454 -0.699348 -0.956038 6 1 0 -0.294851 -1.413838 -1.686785 7 6 0 -0.622566 0.700004 -0.955534 8 1 0 -0.295492 1.414934 -1.686122 9 1 0 0.835880 2.430037 0.189477 10 1 0 0.836609 -2.430118 0.188365 11 6 0 2.080790 0.771588 -0.574241 12 1 0 2.017922 1.157375 -1.608540 13 1 0 3.054323 1.137439 -0.182656 14 6 0 2.081191 -0.770973 -0.574396 15 1 0 2.018744 -1.156602 -1.608775 16 1 0 3.054844 -1.136375 -0.182668 17 8 0 -1.749083 -1.164317 -0.244249 18 8 0 -1.749408 1.164190 -0.243463 19 6 0 -2.404051 -0.000335 0.328105 20 1 0 0.138578 1.248793 2.270616 21 1 0 0.138849 -1.249990 2.270050 22 1 0 -3.449585 -0.000372 -0.004472 23 1 0 -2.237803 -0.000694 1.413300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533345 1.0814140 0.9942765 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07831 0.31889 -0.02259 0.34751 -0.26077 2 1PX -0.00692 0.04181 0.00275 -0.00623 0.03274 3 1PY 0.01519 0.05630 0.01635 0.08235 -0.06042 4 1PZ -0.03268 -0.10649 0.01278 0.00621 -0.00120 5 2 C 1S 0.07845 0.34274 -0.04742 0.07227 -0.02267 6 1PX -0.01941 0.03421 0.01566 -0.03921 0.12763 7 1PY 0.02805 0.10655 0.00218 0.03777 -0.01314 8 1PZ -0.00057 0.01496 0.00397 0.14892 -0.11338 9 3 C 1S 0.07848 0.34279 0.04735 0.07166 -0.02338 10 1PX -0.01942 0.03425 -0.01570 -0.03919 0.12760 11 1PY -0.02806 -0.10654 0.00221 -0.03786 0.01320 12 1PZ -0.00059 0.01491 -0.00397 0.14891 -0.11338 13 4 C 1S 0.07832 0.31889 0.02252 0.34721 -0.26110 14 1PX -0.00692 0.04181 -0.00278 -0.00625 0.03268 15 1PY -0.01517 -0.05624 0.01638 -0.08257 0.06020 16 1PZ -0.03270 -0.10652 -0.01275 0.00630 -0.00103 17 5 C 1S 0.29774 0.08225 -0.15944 -0.34002 -0.26037 18 1PX -0.13711 0.09795 0.12176 -0.00281 0.00104 19 1PY 0.07169 0.01746 0.11273 -0.07178 -0.05848 20 1PZ 0.09577 -0.00358 -0.07634 0.05878 0.00779 21 6 H 1S 0.07465 0.05562 -0.06660 -0.15756 -0.09787 22 7 C 1S 0.29771 0.08233 0.15948 -0.34012 -0.26050 23 1PX -0.13706 0.09794 -0.12181 -0.00287 0.00097 24 1PY -0.07180 -0.01739 0.11261 0.07167 0.05838 25 1PZ 0.09569 -0.00356 0.07641 0.05885 0.00782 26 8 H 1S 0.07465 0.05564 0.06660 -0.15766 -0.09799 27 9 H 1S 0.02764 0.10994 0.02648 0.00887 -0.00947 28 10 H 1S 0.02762 0.10992 -0.02650 0.00915 -0.00914 29 11 C 1S 0.05197 0.35855 0.01631 -0.16248 0.36114 30 1PX -0.01963 -0.06175 -0.00806 -0.01084 0.05272 31 1PY -0.00819 -0.05603 0.01026 0.02735 -0.06896 32 1PZ 0.00953 0.05334 0.00311 0.05526 -0.03083 33 12 H 1S 0.02106 0.13602 0.00915 -0.09994 0.16246 34 13 H 1S 0.01688 0.13861 0.00626 -0.06373 0.16924 35 14 C 1S 0.05196 0.35853 -0.01642 -0.16215 0.36152 36 1PX -0.01963 -0.06177 0.00807 -0.01093 0.05258 37 1PY 0.00818 0.05600 0.01025 -0.02757 0.06876 38 1PZ 0.00953 0.05335 -0.00312 0.05532 -0.03074 39 15 H 1S 0.02106 0.13600 -0.00919 -0.09978 0.16266 40 16 H 1S 0.01688 0.13860 -0.00630 -0.06357 0.16941 41 17 O 1S 0.46986 -0.14662 -0.62338 0.04729 0.07244 42 1PX 0.06622 0.03277 -0.06256 -0.16023 -0.15763 43 1PY 0.21025 -0.05235 -0.08798 0.04653 0.05135 44 1PZ -0.02408 -0.00931 0.02663 0.13808 0.10541 45 18 O 1S 0.46974 -0.14646 0.62347 0.04738 0.07258 46 1PX 0.06625 0.03278 0.06257 -0.16027 -0.15770 47 1PY -0.21019 0.05235 -0.08802 -0.04669 -0.05150 48 1PZ -0.02420 -0.00929 -0.02667 0.13807 0.10541 49 19 C 1S 0.32743 -0.12255 0.00008 0.32576 0.30504 50 1PX 0.15188 -0.02442 -0.00001 -0.02602 -0.03262 51 1PY 0.00004 0.00001 0.24857 0.00002 0.00005 52 1PZ -0.11809 0.03798 0.00007 0.03215 0.00051 53 20 H 1S 0.02534 0.09111 0.01098 0.14473 -0.11119 54 21 H 1S 0.02533 0.09111 -0.01100 0.14487 -0.11104 55 22 H 1S 0.09841 -0.04773 0.00003 0.15049 0.14914 56 23 H 1S 0.10655 -0.03310 0.00003 0.16309 0.12541 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.22646 -0.04014 -0.13051 0.27366 -0.19909 2 1PX -0.03162 -0.01984 -0.01667 -0.02370 0.07303 3 1PY 0.16123 -0.00344 0.08830 -0.18277 -0.22219 4 1PZ 0.09489 -0.00559 0.01037 -0.01483 -0.21609 5 2 C 1S -0.45036 -0.01726 -0.08691 0.05578 0.36694 6 1PX -0.02338 -0.03109 -0.02978 -0.18350 -0.01680 7 1PY 0.01793 0.00423 -0.00674 0.00330 -0.13521 8 1PZ -0.01942 -0.02967 -0.10398 0.23222 -0.02726 9 3 C 1S 0.45041 -0.01739 0.08669 -0.05585 0.36695 10 1PX 0.02351 -0.03110 0.02984 0.18347 -0.01678 11 1PY 0.01793 -0.00425 -0.00689 0.00343 0.13521 12 1PZ 0.01944 -0.02974 0.10403 -0.23222 -0.02718 13 4 C 1S 0.22646 -0.04025 0.13064 -0.27361 -0.19909 14 1PX 0.03158 -0.01985 0.01661 0.02374 0.07295 15 1PY 0.16127 0.00336 0.08817 -0.18280 0.22230 16 1PZ -0.09481 -0.00557 -0.01024 0.01480 -0.21599 17 5 C 1S -0.08364 0.24793 0.34477 0.06172 -0.04204 18 1PX -0.05071 0.12910 -0.02462 -0.01350 0.06118 19 1PY 0.05946 0.21369 -0.23458 -0.04155 -0.08086 20 1PZ -0.00325 -0.09951 -0.04248 0.01744 0.03657 21 6 H 1S -0.07503 0.10068 0.25992 0.02609 0.01412 22 7 C 1S 0.08285 0.24793 -0.34470 -0.06175 -0.04222 23 1PX 0.05079 0.12913 0.02472 0.01352 0.06123 24 1PY 0.05962 -0.21359 -0.23463 -0.04151 0.08072 25 1PZ 0.00339 -0.09967 0.04232 -0.01751 0.03666 26 8 H 1S 0.07469 0.10068 -0.25989 -0.02608 0.01396 27 9 H 1S 0.21565 -0.00750 0.02301 -0.02655 0.25165 28 10 H 1S -0.21564 -0.00743 -0.02317 0.02650 0.25166 29 11 C 1S 0.24954 -0.05806 0.00992 0.35335 -0.14469 30 1PX -0.06396 -0.03204 0.00622 0.02911 -0.16664 31 1PY 0.14710 0.00950 0.00641 0.19064 0.15111 32 1PZ 0.05250 -0.01773 0.03331 -0.03596 0.11412 33 12 H 1S 0.11799 -0.01047 -0.01817 0.21519 -0.09225 34 13 H 1S 0.11733 -0.04289 0.01536 0.19983 -0.09836 35 14 C 1S -0.24925 -0.05802 -0.00984 -0.35331 -0.14474 36 1PX 0.06396 -0.03203 -0.00615 -0.02919 -0.16659 37 1PY 0.14720 -0.00953 0.00653 0.19064 -0.15119 38 1PZ -0.05244 -0.01770 -0.03335 0.03596 0.11405 39 15 H 1S -0.11789 -0.01047 0.01820 -0.21517 -0.09227 40 16 H 1S -0.11717 -0.04286 -0.01532 -0.19980 -0.09839 41 17 O 1S 0.09231 -0.37001 -0.11798 -0.03475 0.03686 42 1PX -0.05396 -0.09858 0.30257 0.08129 -0.01426 43 1PY 0.02204 0.16914 -0.06429 -0.01490 -0.03693 44 1PZ 0.02411 0.08003 -0.23237 -0.04225 0.03664 45 18 O 1S -0.09225 -0.37007 0.11789 0.03482 0.03691 46 1PX 0.05346 -0.09852 -0.30254 -0.08131 -0.01447 47 1PY 0.02191 -0.16921 -0.06456 -0.01493 0.03685 48 1PZ -0.02370 0.07989 0.23232 0.04222 0.03683 49 19 C 1S 0.00050 0.44577 0.00003 -0.00001 0.03930 50 1PX -0.00005 -0.09704 -0.00005 -0.00001 -0.02292 51 1PY -0.06681 -0.00007 0.28197 0.06828 0.00009 52 1PZ 0.00002 0.08245 0.00011 0.00001 0.01776 53 20 H 1S 0.10204 -0.01398 0.07704 -0.17631 -0.13886 54 21 H 1S -0.10203 -0.01392 -0.07697 0.17634 -0.13886 55 22 H 1S 0.00024 0.23733 0.00002 0.00000 0.02862 56 23 H 1S 0.00024 0.23521 0.00002 -0.00001 0.01924 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 1 1 C 1S -0.05638 -0.00348 -0.03814 -0.21857 -0.01553 2 1PX 0.08937 -0.15542 0.01920 0.04430 0.08020 3 1PY 0.03115 -0.11689 0.17270 0.12286 -0.05485 4 1PZ -0.16899 0.13712 -0.17100 -0.14088 -0.04040 5 2 C 1S 0.01961 0.00392 -0.05534 0.21927 -0.01721 6 1PX 0.04717 -0.08957 -0.03974 -0.04695 0.05514 7 1PY 0.14468 -0.18808 0.24658 -0.16941 0.00423 8 1PZ 0.05191 -0.04195 -0.07103 -0.13976 0.12704 9 3 C 1S 0.01961 0.00391 -0.05528 -0.21925 -0.01733 10 1PX 0.04725 -0.08965 -0.03973 0.04694 0.05523 11 1PY -0.14472 0.18803 -0.24653 -0.16948 -0.00424 12 1PZ 0.05183 -0.04187 -0.07119 0.13961 0.12710 13 4 C 1S -0.05639 -0.00350 -0.03821 0.21859 -0.01545 14 1PX 0.08937 -0.15544 0.01924 -0.04436 0.08016 15 1PY -0.03107 0.11677 -0.17267 0.12274 0.05495 16 1PZ -0.16902 0.13716 -0.17111 0.14090 -0.04028 17 5 C 1S -0.06103 -0.01202 0.03055 0.04215 0.04336 18 1PX -0.09795 0.01024 0.16216 0.12399 -0.17871 19 1PY 0.25555 -0.00604 -0.10668 -0.03073 -0.14741 20 1PZ 0.21788 0.18945 0.04904 -0.05843 0.02750 21 6 H 1S -0.25943 -0.07170 0.07376 0.09678 0.02693 22 7 C 1S -0.06104 -0.01202 0.03057 -0.04218 0.04324 23 1PX -0.09787 0.01025 0.16206 -0.12392 -0.17895 24 1PY -0.25571 0.00591 0.10666 -0.03090 0.14729 25 1PZ 0.21772 0.18948 0.04916 0.05836 0.02772 26 8 H 1S -0.25944 -0.07175 0.07367 -0.09676 0.02677 27 9 H 1S -0.09548 0.13325 -0.17540 -0.23891 -0.02352 28 10 H 1S -0.09546 0.13329 -0.17544 0.23893 -0.02349 29 11 C 1S 0.00594 0.01753 -0.00524 0.17285 0.00369 30 1PX -0.00573 0.06964 -0.17209 0.17818 0.25765 31 1PY -0.06730 0.07309 -0.13845 0.06656 -0.01832 32 1PZ 0.14642 -0.15186 -0.00253 -0.06955 0.26314 33 12 H 1S -0.11124 0.11453 -0.02552 0.13298 -0.18413 34 13 H 1S 0.01659 0.03096 -0.13475 0.18351 0.21556 35 14 C 1S 0.00589 0.01752 -0.00519 -0.17286 0.00358 36 1PX -0.00577 0.06967 -0.17209 -0.17847 0.25746 37 1PY 0.06729 -0.07302 0.13834 0.06650 0.01846 38 1PZ 0.14644 -0.15190 -0.00249 0.06931 0.26318 39 15 H 1S -0.11127 0.11455 -0.02553 -0.13284 -0.18417 40 16 H 1S 0.01658 0.03092 -0.13467 -0.18370 0.21541 41 17 O 1S -0.14881 -0.06998 0.10819 -0.02486 -0.07304 42 1PX 0.08779 0.24892 0.10149 -0.14154 0.24217 43 1PY 0.26457 0.04488 -0.20140 0.04042 -0.08571 44 1PZ 0.05542 0.19884 0.18919 0.12623 -0.14510 45 18 O 1S -0.14880 -0.06998 0.10820 0.02492 -0.07297 46 1PX 0.08786 0.24892 0.10151 0.14142 0.24238 47 1PY -0.26456 -0.04495 0.20128 0.04052 0.08598 48 1PZ 0.05524 0.19883 0.18924 -0.12613 -0.14521 49 19 C 1S -0.09629 0.00949 0.03683 -0.00003 0.12411 50 1PX 0.26678 0.28867 0.05814 0.00007 -0.19098 51 1PY 0.00006 -0.00007 -0.00015 -0.16702 -0.00027 52 1PZ -0.09166 0.34009 0.35275 -0.00011 0.27747 53 20 H 1S -0.14207 0.14868 -0.16092 0.23331 -0.03036 54 21 H 1S -0.14205 0.14871 -0.16085 -0.23332 -0.03048 55 22 H 1S -0.19929 -0.24038 -0.08244 -0.00004 0.13927 56 23 H 1S -0.09469 0.25503 0.25134 -0.00005 0.23569 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S -0.09959 -0.00556 0.00213 0.02654 0.04420 2 1PX 0.06431 0.04414 -0.01796 0.14611 0.11354 3 1PY 0.05503 -0.05096 -0.29066 0.02205 0.18249 4 1PZ -0.09879 0.07285 -0.24686 -0.25110 -0.18379 5 2 C 1S 0.12094 -0.01408 -0.01830 0.07812 -0.01494 6 1PX 0.05746 0.08523 -0.27315 0.11070 -0.04632 7 1PY -0.06456 -0.03481 0.03079 0.41158 -0.01619 8 1PZ 0.00102 0.04449 0.29783 0.09923 0.10316 9 3 C 1S -0.12095 -0.01419 -0.01830 -0.07817 -0.01467 10 1PX -0.05741 0.08520 -0.27312 -0.11099 -0.04588 11 1PY -0.06465 0.03481 -0.03112 0.41157 0.01485 12 1PZ -0.00113 0.04447 0.29784 -0.09857 0.10356 13 4 C 1S 0.09959 -0.00547 0.00215 -0.02641 0.04428 14 1PX -0.06427 0.04406 -0.01806 -0.14567 0.11411 15 1PY 0.05481 0.05099 0.29077 0.02166 -0.18245 16 1PZ 0.09879 0.07299 -0.24677 0.25059 -0.18471 17 5 C 1S -0.18092 0.06141 0.02387 0.06237 -0.04910 18 1PX -0.19510 0.18867 0.07545 0.00120 -0.04457 19 1PY 0.11132 0.14512 0.07101 -0.01449 -0.28119 20 1PZ 0.22529 -0.20784 0.01170 -0.01418 -0.16307 21 6 H 1S -0.30392 0.09519 -0.01369 0.03391 0.18956 22 7 C 1S 0.18090 0.06146 0.02397 -0.06258 -0.04890 23 1PX 0.19483 0.18871 0.07552 -0.00136 -0.04470 24 1PY 0.11165 -0.14491 -0.07096 -0.01335 0.28134 25 1PZ -0.22516 -0.20806 0.01163 0.01356 -0.16300 26 8 H 1S 0.30388 0.09531 -0.01361 -0.03317 0.18971 27 9 H 1S -0.09702 0.00473 -0.02655 0.28399 0.00519 28 10 H 1S 0.09696 0.00478 -0.02646 -0.28403 0.00607 29 11 C 1S 0.03414 -0.01708 -0.01053 -0.03499 -0.05849 30 1PX 0.03124 0.17944 0.21816 0.07761 0.14379 31 1PY 0.00621 0.04694 -0.24540 0.01415 0.19091 32 1PZ -0.10707 0.24145 -0.20750 -0.22377 -0.14741 33 12 H 1S 0.09831 -0.15925 0.06639 0.13850 0.12645 34 13 H 1S 0.01166 0.17567 0.02270 -0.02199 0.07023 35 14 C 1S -0.03414 -0.01709 -0.01053 0.03484 -0.05859 36 1PX -0.03132 0.17943 0.21809 -0.07735 0.14406 37 1PY 0.00614 -0.04690 0.24554 0.01373 -0.19085 38 1PZ 0.10710 0.24155 -0.20742 0.22319 -0.14830 39 15 H 1S -0.09832 -0.15932 0.06640 -0.13807 0.12702 40 16 H 1S -0.01168 0.17570 0.02270 0.02204 0.07005 41 17 O 1S 0.07561 0.13714 0.04712 -0.04440 -0.09140 42 1PX 0.26917 -0.22095 -0.06208 -0.01510 -0.01141 43 1PY -0.11720 -0.07399 -0.07433 0.12706 0.21912 44 1PZ -0.16618 0.25074 0.05346 -0.01556 -0.01346 45 18 O 1S -0.07572 0.13708 0.04704 0.04401 -0.09155 46 1PX -0.26888 -0.22110 -0.06216 0.01504 -0.01145 47 1PY -0.11733 0.07367 0.07412 0.12611 -0.21957 48 1PZ 0.16594 0.25079 0.05359 0.01561 -0.01374 49 19 C 1S 0.00005 -0.09144 -0.02494 0.00010 0.05311 50 1PX -0.00013 0.28154 -0.06758 0.00062 0.29744 51 1PY 0.32442 0.00009 0.00009 -0.07701 0.00018 52 1PZ 0.00025 0.06254 -0.04603 -0.00017 -0.05253 53 20 H 1S 0.14106 0.04160 -0.02450 0.18028 -0.18529 54 21 H 1S -0.14114 0.04145 -0.02450 -0.18074 -0.18467 55 22 H 1S 0.00006 -0.25975 0.04668 -0.00037 -0.18388 56 23 H 1S 0.00011 0.02238 -0.05660 0.00000 0.01618 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 1 1 C 1S 0.02566 -0.01414 -0.02696 0.02860 0.03400 2 1PX 0.02534 -0.04242 0.04204 0.23679 -0.01099 3 1PY 0.24691 0.00551 -0.00380 -0.15528 -0.01101 4 1PZ -0.10696 0.01563 0.07920 0.02172 0.03183 5 2 C 1S -0.00728 -0.01259 -0.01459 0.01414 0.04037 6 1PX -0.03170 -0.06070 0.11660 0.18169 0.03818 7 1PY -0.05215 -0.05041 -0.18549 0.04212 0.08168 8 1PZ -0.01992 -0.02892 0.07733 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0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786552 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856682 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856693 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871905 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.174399 2 C -0.096735 3 C -0.096591 4 C -0.174531 5 C 0.006130 6 H 0.174680 7 C 0.006149 8 H 0.174664 9 H 0.132054 10 H 0.132064 11 C -0.264572 12 H 0.129264 13 H 0.142177 14 C -0.264538 15 H 0.129261 16 H 0.142179 17 O -0.425845 18 O -0.425908 19 C 0.213448 20 H 0.143318 21 H 0.143307 22 H 0.128095 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031092 2 C 0.035329 3 C 0.035462 4 C -0.031213 5 C 0.180809 7 C 0.180814 11 C 0.006869 14 C 0.006902 17 O -0.425845 18 O -0.425908 19 C 0.467873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= 0.0002 Z= -0.8206 Tot= 1.4153 N-N= 3.821405958146D+02 E-N=-6.880737794886D+02 KE=-3.752889607979D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165558 -1.023680 2 O -1.086773 -1.118412 3 O -1.057415 -0.868340 4 O -0.964276 -0.969616 5 O -0.953676 -0.967473 6 O -0.944927 -0.984038 7 O -0.867809 -0.803184 8 O -0.801066 -0.736005 9 O -0.787716 -0.817649 10 O -0.765504 -0.794923 11 O -0.658268 -0.633347 12 O -0.634232 -0.606766 13 O -0.621560 -0.602762 14 O -0.602480 -0.640955 15 O -0.583671 -0.555578 16 O -0.567807 -0.543474 17 O -0.552638 -0.507346 18 O -0.528806 -0.499502 19 O -0.502933 -0.527583 20 O -0.499281 -0.493993 21 O -0.493851 -0.487804 22 O -0.486206 -0.342741 23 O -0.463799 -0.415809 24 O -0.461722 -0.470803 25 O -0.443939 -0.403947 26 O -0.429387 -0.448087 27 O -0.423917 -0.445393 28 O -0.388793 -0.382054 29 O -0.308447 -0.370857 30 O -0.298955 -0.302328 31 V 0.016327 -0.300416 32 V 0.017880 -0.285187 33 V 0.061142 -0.190746 34 V 0.083464 -0.151132 35 V 0.089344 -0.257393 36 V 0.113458 -0.133734 37 V 0.143963 -0.214547 38 V 0.148814 -0.227470 39 V 0.162428 -0.159867 40 V 0.168107 -0.154092 41 V 0.173744 -0.219007 42 V 0.184887 -0.270747 43 V 0.185583 -0.196645 44 V 0.188628 -0.267246 45 V 0.192293 -0.245690 46 V 0.199760 -0.226000 47 V 0.207498 -0.259822 48 V 0.208361 -0.240236 49 V 0.212162 -0.257048 50 V 0.217983 -0.270276 51 V 0.219138 -0.261652 52 V 0.227081 -0.263243 53 V 0.230031 -0.261825 54 V 0.236029 -0.243488 55 V 0.239533 -0.246722 56 V 0.241072 -0.215539 Total kinetic energy from orbitals=-3.752889607979D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C9H12O2|JJR115|22-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||ENDO transition state unfrozen optimisati on PM6 ex 2 jjr115||0,1|C,-0.6798398343,0.6941582935,1.4210612331|C,-1 .0030684667,1.3590540611,0.2459435234|C,-1.0152837256,-1.3541844122,0. 2212333043|C,-0.686280131,-0.7137141306,1.4082890942|C,0.6728826004,0. 7045287019,-0.9169637414|H,0.3890629356,1.4272781025,-1.6578347035|C,0 .666381266,-0.6947526266,-0.9294564666|H,0.3763547245,-1.401350172,-1. 6834232528|H,-0.8605745491,-2.4274282446,0.1180977819|H,-0.8383699623, 2.4324771719,0.1621095511|C,-2.0540762718,-0.7556975921,-0.6970028292| H,-1.9366051254,-1.132460798,-1.7298663757|H,-3.0492628372,-1.11999331 59,-0.3625671762|C,-2.0472092193,0.786782582,-0.6828449496|H,-1.926523 3533,1.1813971861,-1.7086448308|H,-3.0390811761,1.1537005879,-0.341479 3199|O,1.7611122791,1.1571852521,-0.1404382008|O,1.7504361272,-1.17120 41734,-0.1612725024|C,2.378343549,-0.0153071776,0.4559789232|H,-0.2724 763292,-1.2686528329,2.2450883729|H,-0.2609568515,1.2300009781,2.26772 80045|H,3.4404754761,-0.017712624,0.1809933884|H,2.1530518748,-0.02387 18172,1.5304361722||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061538|R MSD=7.200e-009|RMSF=2.179e-006|Dipole=-0.4353703,0.0052127,-0.3471213| PG=C01 [X(C9H12O2)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:52:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.chk" ----------------------------------------------------------- ENDO transition state unfrozen optimisation PM6 ex 2 jjr115 ----------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6798398343,0.6941582935,1.4210612331 C,0,-1.0030684667,1.3590540611,0.2459435234 C,0,-1.0152837256,-1.3541844122,0.2212333043 C,0,-0.686280131,-0.7137141306,1.4082890942 C,0,0.6728826004,0.7045287019,-0.9169637414 H,0,0.3890629356,1.4272781025,-1.6578347035 C,0,0.666381266,-0.6947526266,-0.9294564666 H,0,0.3763547245,-1.401350172,-1.6834232528 H,0,-0.8605745491,-2.4274282446,0.1180977819 H,0,-0.8383699623,2.4324771719,0.1621095511 C,0,-2.0540762718,-0.7556975921,-0.6970028292 H,0,-1.9366051254,-1.132460798,-1.7298663757 H,0,-3.0492628372,-1.1199933159,-0.3625671762 C,0,-2.0472092193,0.786782582,-0.6828449496 H,0,-1.9265233533,1.1813971861,-1.7086448308 H,0,-3.0390811761,1.1537005879,-0.3414793199 O,0,1.7611122791,1.1571852521,-0.1404382008 O,0,1.7504361272,-1.1712041734,-0.1612725024 C,0,2.378343549,-0.0153071776,0.4559789232 H,0,-0.2724763292,-1.2686528329,2.2450883729 H,0,-0.2609568515,1.2300009781,2.2677280045 H,0,3.4404754761,-0.017712624,0.1809933884 H,0,2.1530518748,-0.0238718172,1.5304361722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1423 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.1417 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.044 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 120.8892 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 120.1465 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.5277 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.1269 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.0056 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 98.1069 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 95.2367 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.5109 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.5427 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1219 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.0051 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 98.1047 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 95.2446 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.5077 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0427 calculate D2E/DX2 analytically ! ! A17 A(1,4,20) 120.1475 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 120.8886 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 87.8274 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.8615 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 101.9195 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 131.76 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 111.5748 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 109.2193 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.8626 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 87.8534 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 101.9297 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 131.7489 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 109.2147 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 111.5702 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.0928 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.6447 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8087 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.341 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.4159 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.2094 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8095 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 111.0937 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 107.6429 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.4168 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.2082 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3413 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 107.1308 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.4974 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 108.066 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 108.7131 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 108.0666 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 108.7149 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 116.3553 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.0968 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.051 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.4258 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,5) 103.9389 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,10) -0.0153 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,14) -155.5385 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.01 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,20) 169.1258 calculate D2E/DX2 analytically ! ! D9 D(21,1,4,3) -169.1101 calculate D2E/DX2 analytically ! ! D10 D(21,1,4,20) 0.0056 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -169.2748 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.2519 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -57.6775 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -47.2549 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 179.2717 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 64.3424 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 69.4829 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -63.9904 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -178.9197 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.7204 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -158.3206 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 86.8292 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 68.0999 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.5003 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.3505 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.6747 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.0745 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.7757 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 65.1055 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,20) -103.9259 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.0652 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,20) 0.0338 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.4354 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,20) 155.5331 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.2611 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 169.2668 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 57.6681 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -179.279 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 47.2488 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -64.3498 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.9851 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -69.487 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 178.9144 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 158.3067 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -86.8429 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.709 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.464 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.3145 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -68.1336 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.1117 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.7388 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.7093 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.005 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 103.5894 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -110.0128 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -103.5468 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0376 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 146.4354 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 110.0127 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -146.4029 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) -0.0052 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 108.4032 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -159.2008 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -5.5235 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -108.3992 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 5.5318 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 159.1732 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0097 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 124.9791 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -119.6403 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -124.9573 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0122 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.3927 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 119.6623 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.3682 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.0123 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 8.7422 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 124.6432 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -108.2348 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -8.7454 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,22) -124.6459 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,23) 108.2306 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 -0.679840 0.694158 1.421061 2 6 0 -1.003068 1.359054 0.245944 3 6 0 -1.015284 -1.354184 0.221233 4 6 0 -0.686280 -0.713714 1.408289 5 6 0 0.672883 0.704529 -0.916964 6 1 0 0.389063 1.427278 -1.657835 7 6 0 0.666381 -0.694753 -0.929456 8 1 0 0.376355 -1.401350 -1.683423 9 1 0 -0.860575 -2.427428 0.118098 10 1 0 -0.838370 2.432477 0.162110 11 6 0 -2.054076 -0.755698 -0.697003 12 1 0 -1.936605 -1.132461 -1.729866 13 1 0 -3.049263 -1.119993 -0.362567 14 6 0 -2.047209 0.786783 -0.682845 15 1 0 -1.926523 1.181397 -1.708645 16 1 0 -3.039081 1.153701 -0.341479 17 8 0 1.761112 1.157185 -0.140438 18 8 0 1.750436 -1.171204 -0.161273 19 6 0 2.378344 -0.015307 0.455979 20 1 0 -0.272476 -1.268653 2.245088 21 1 0 -0.260957 1.230001 2.267728 22 1 0 3.440475 -0.017713 0.180993 23 1 0 2.153052 -0.023872 1.530436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388332 0.000000 3 C 2.397461 2.713378 0.000000 4 C 1.407945 2.397451 1.388361 0.000000 5 C 2.701171 2.142328 2.895462 3.043934 0.000000 6 H 3.340601 2.359461 3.638629 3.891186 1.073224 7 C 3.044063 2.895989 2.141713 2.700946 1.399352 8 H 3.891597 3.639381 2.359364 3.340767 2.260556 9 H 3.387430 3.791319 1.089231 2.152159 3.637581 10 H 2.152172 1.089216 3.791253 3.387420 2.536551 11 C 2.911495 2.542821 1.510111 2.510953 3.101120 12 H 3.852835 3.314055 2.169052 3.403921 3.293139 13 H 3.476585 3.271525 2.129023 2.980718 4.182177 14 C 2.510916 1.510090 2.542827 2.911436 2.731387 15 H 3.403922 2.169043 3.314206 3.852912 2.758817 16 H 2.980562 2.128986 3.271374 3.476291 3.783069 17 O 2.934437 2.798345 3.761138 3.447978 1.411430 18 O 3.448130 3.761625 2.798035 2.934349 2.291411 19 C 3.284389 3.656081 3.655736 3.284294 2.304720 20 H 2.167393 3.381596 2.157561 1.086013 3.845221 21 H 1.086018 2.157544 3.381592 2.167386 3.360125 22 H 4.361368 4.652396 4.652050 4.361282 3.063774 23 H 2.924518 3.677431 3.677240 2.924484 2.951480 6 7 8 9 10 6 H 0.000000 7 C 2.260631 0.000000 8 H 2.828773 1.073248 0.000000 9 H 4.424284 2.535967 2.414189 0.000000 10 H 2.414376 3.638043 4.424904 4.860155 0.000000 11 C 3.414310 2.731051 2.701275 2.209868 3.518590 12 H 3.459217 2.758221 2.329000 2.499951 4.182640 13 H 4.470838 3.782619 3.682211 2.594375 4.217034 14 C 2.701159 3.101506 3.415076 3.518631 2.209876 15 H 2.329158 3.293968 3.460414 4.182924 2.499800 16 H 3.682364 4.182457 4.471499 4.216822 2.594610 17 O 2.063483 2.291432 3.293093 4.448543 2.911222 18 O 3.293197 1.411484 2.063495 2.910932 4.448934 19 C 3.241373 2.304754 3.241314 4.052540 4.052808 20 H 4.789414 3.359844 3.983942 2.492531 4.284554 21 H 3.983903 3.845338 4.789757 4.284535 2.492586 22 H 3.844529 3.063834 3.844390 4.930488 4.930751 23 H 3.922061 2.951498 3.922116 4.105329 4.105432 11 12 13 14 15 11 C 0.000000 12 H 1.105693 0.000000 13 H 1.111285 1.762858 0.000000 14 C 1.542560 2.189060 2.177724 0.000000 15 H 2.189070 2.313977 2.892899 1.105690 0.000000 16 H 2.177713 2.893027 2.273814 1.111292 1.762865 17 O 4.304015 4.630537 5.326781 3.864546 4.007308 18 O 3.864449 4.007026 4.804191 4.304400 4.631320 19 C 4.639385 4.964346 5.599041 4.639589 4.964834 20 H 3.477517 4.311396 3.812153 3.993405 4.936661 21 H 3.993483 4.936576 4.496174 3.477502 4.311382 22 H 5.612985 5.814383 6.605088 5.613209 5.814918 23 H 4.816324 5.346385 5.643494 4.816427 5.346705 16 17 18 19 20 16 H 0.000000 17 O 4.804403 0.000000 18 O 5.327019 2.328507 0.000000 19 C 5.599197 1.453075 1.453054 0.000000 20 H 4.495801 3.963699 3.145194 3.434914 0.000000 21 H 3.812054 3.145366 3.963777 3.434987 2.498783 22 H 6.605289 2.074600 2.074590 1.097154 4.428470 23 H 5.643491 2.083347 2.083350 1.097856 2.818403 21 22 23 21 H 0.000000 22 H 4.428527 0.000000 23 H 2.818374 1.865072 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 0.600535 -0.704338 1.452405 2 6 0 0.990894 -1.356757 0.290753 3 6 0 0.990314 1.356621 0.291225 4 6 0 0.600333 0.703607 1.452705 5 6 0 -0.622454 -0.699348 -0.956038 6 1 0 -0.294851 -1.413838 -1.686785 7 6 0 -0.622566 0.700004 -0.955534 8 1 0 -0.295492 1.414934 -1.686122 9 1 0 0.835880 2.430037 0.189477 10 1 0 0.836609 -2.430118 0.188365 11 6 0 2.080790 0.771588 -0.574241 12 1 0 2.017922 1.157375 -1.608540 13 1 0 3.054323 1.137439 -0.182656 14 6 0 2.081191 -0.770973 -0.574396 15 1 0 2.018744 -1.156602 -1.608775 16 1 0 3.054844 -1.136375 -0.182668 17 8 0 -1.749083 -1.164317 -0.244249 18 8 0 -1.749408 1.164190 -0.243463 19 6 0 -2.404051 -0.000335 0.328105 20 1 0 0.138578 1.248793 2.270616 21 1 0 0.138849 -1.249990 2.270050 22 1 0 -3.449585 -0.000372 -0.004472 23 1 0 -2.237803 -0.000694 1.413300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533345 1.0814140 0.9942765 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134847285852 -1.331005543284 2.744646930156 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.872518484934 -2.563899201869 0.549443954404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.871421959103 2.563642840846 0.550335921062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.134465489136 1.329624992935 2.745214151832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.176267891739 -1.321576323069 -1.806650929471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -0.557188173572 -2.671767257091 -3.187561225326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -1.176478819583 1.322815912416 -1.805696659022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.558399220172 2.673837886829 -3.186308480750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.579585046615 4.592104960332 0.358059104127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.580961874681 -4.592257409378 0.355958552234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.932122473991 1.458089737896 -1.085158967281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.813320449448 2.187122475376 -3.039699323623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.771834840307 2.149448998246 -0.345169267189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.932880426279 -1.456926910653 -1.085450359052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.814873171086 -2.185660528211 -3.040144986694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.772817715350 -2.147437551296 -0.345192784753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -3.305288545688 -2.200239808940 -0.461563502854 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 -3.305902663816 2.200000635231 -0.460078078524 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 -4.542998447011 -0.000632238033 0.620028415604 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 0.261875266362 2.359876470812 4.290842277516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 0.262387046180 -2.362138778912 4.289773497532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.518770048039 -0.000703562961 -0.008450225404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.228834057991 -0.001311917178 2.670750763961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 382.1405958146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO transition state unfrozen optimisation PM6 ex 2 jjr115.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) = -0.615377039441E-02 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.85D-07 Max=6.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.21D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.04D-08 Max=2.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.01D-09 Max=7.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07831 0.31889 -0.02259 0.34751 -0.26077 2 1PX -0.00692 0.04181 0.00275 -0.00623 0.03274 3 1PY 0.01519 0.05630 0.01635 0.08235 -0.06042 4 1PZ -0.03268 -0.10649 0.01278 0.00621 -0.00120 5 2 C 1S 0.07845 0.34274 -0.04742 0.07227 -0.02267 6 1PX -0.01941 0.03421 0.01566 -0.03921 0.12763 7 1PY 0.02805 0.10655 0.00218 0.03777 -0.01314 8 1PZ -0.00057 0.01496 0.00397 0.14892 -0.11338 9 3 C 1S 0.07848 0.34279 0.04735 0.07166 -0.02338 10 1PX -0.01942 0.03425 -0.01570 -0.03919 0.12760 11 1PY -0.02806 -0.10654 0.00221 -0.03786 0.01320 12 1PZ -0.00059 0.01491 -0.00397 0.14891 -0.11338 13 4 C 1S 0.07832 0.31889 0.02252 0.34721 -0.26110 14 1PX -0.00692 0.04181 -0.00278 -0.00625 0.03268 15 1PY -0.01517 -0.05624 0.01638 -0.08257 0.06020 16 1PZ -0.03270 -0.10652 -0.01275 0.00630 -0.00103 17 5 C 1S 0.29774 0.08225 -0.15944 -0.34002 -0.26037 18 1PX -0.13711 0.09795 0.12176 -0.00281 0.00104 19 1PY 0.07169 0.01746 0.11273 -0.07178 -0.05848 20 1PZ 0.09577 -0.00358 -0.07634 0.05878 0.00779 21 6 H 1S 0.07465 0.05562 -0.06660 -0.15756 -0.09787 22 7 C 1S 0.29771 0.08233 0.15948 -0.34012 -0.26050 23 1PX -0.13706 0.09794 -0.12181 -0.00287 0.00097 24 1PY -0.07180 -0.01739 0.11261 0.07167 0.05838 25 1PZ 0.09569 -0.00356 0.07641 0.05885 0.00782 26 8 H 1S 0.07465 0.05564 0.06660 -0.15766 -0.09799 27 9 H 1S 0.02764 0.10994 0.02648 0.00887 -0.00947 28 10 H 1S 0.02762 0.10992 -0.02650 0.00915 -0.00914 29 11 C 1S 0.05197 0.35855 0.01631 -0.16248 0.36114 30 1PX -0.01963 -0.06175 -0.00806 -0.01084 0.05272 31 1PY -0.00819 -0.05603 0.01026 0.02735 -0.06896 32 1PZ 0.00953 0.05334 0.00311 0.05526 -0.03083 33 12 H 1S 0.02106 0.13602 0.00915 -0.09994 0.16246 34 13 H 1S 0.01688 0.13861 0.00626 -0.06373 0.16924 35 14 C 1S 0.05196 0.35853 -0.01642 -0.16215 0.36152 36 1PX -0.01963 -0.06177 0.00807 -0.01093 0.05258 37 1PY 0.00818 0.05600 0.01025 -0.02757 0.06876 38 1PZ 0.00953 0.05335 -0.00312 0.05532 -0.03074 39 15 H 1S 0.02106 0.13600 -0.00919 -0.09978 0.16266 40 16 H 1S 0.01688 0.13860 -0.00630 -0.06357 0.16941 41 17 O 1S 0.46986 -0.14662 -0.62338 0.04729 0.07244 42 1PX 0.06622 0.03277 -0.06256 -0.16023 -0.15763 43 1PY 0.21025 -0.05235 -0.08798 0.04653 0.05135 44 1PZ -0.02408 -0.00931 0.02663 0.13808 0.10541 45 18 O 1S 0.46974 -0.14646 0.62347 0.04738 0.07258 46 1PX 0.06625 0.03278 0.06257 -0.16027 -0.15770 47 1PY -0.21019 0.05235 -0.08802 -0.04669 -0.05150 48 1PZ -0.02420 -0.00929 -0.02667 0.13807 0.10541 49 19 C 1S 0.32743 -0.12255 0.00008 0.32576 0.30504 50 1PX 0.15188 -0.02442 -0.00001 -0.02602 -0.03262 51 1PY 0.00004 0.00001 0.24857 0.00002 0.00005 52 1PZ -0.11809 0.03798 0.00007 0.03215 0.00051 53 20 H 1S 0.02534 0.09111 0.01098 0.14473 -0.11119 54 21 H 1S 0.02533 0.09111 -0.01100 0.14487 -0.11104 55 22 H 1S 0.09841 -0.04773 0.00003 0.15049 0.14914 56 23 H 1S 0.10655 -0.03310 0.00003 0.16309 0.12541 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.22646 -0.04014 -0.13051 0.27366 -0.19909 2 1PX -0.03162 -0.01984 -0.01667 -0.02370 0.07303 3 1PY 0.16123 -0.00344 0.08830 -0.18277 -0.22219 4 1PZ 0.09489 -0.00559 0.01037 -0.01483 -0.21609 5 2 C 1S -0.45036 -0.01726 -0.08691 0.05578 0.36694 6 1PX -0.02338 -0.03109 -0.02978 -0.18350 -0.01680 7 1PY 0.01793 0.00423 -0.00674 0.00330 -0.13521 8 1PZ -0.01942 -0.02967 -0.10398 0.23222 -0.02726 9 3 C 1S 0.45041 -0.01739 0.08669 -0.05585 0.36695 10 1PX 0.02351 -0.03110 0.02984 0.18347 -0.01678 11 1PY 0.01793 -0.00425 -0.00689 0.00343 0.13521 12 1PZ 0.01944 -0.02974 0.10403 -0.23222 -0.02718 13 4 C 1S 0.22646 -0.04025 0.13064 -0.27361 -0.19909 14 1PX 0.03158 -0.01985 0.01661 0.02374 0.07295 15 1PY 0.16127 0.00336 0.08817 -0.18280 0.22230 16 1PZ -0.09481 -0.00557 -0.01024 0.01480 -0.21599 17 5 C 1S -0.08364 0.24793 0.34477 0.06172 -0.04204 18 1PX -0.05071 0.12910 -0.02462 -0.01350 0.06118 19 1PY 0.05946 0.21369 -0.23458 -0.04155 -0.08086 20 1PZ -0.00325 -0.09951 -0.04248 0.01744 0.03657 21 6 H 1S -0.07503 0.10068 0.25992 0.02609 0.01412 22 7 C 1S 0.08285 0.24793 -0.34470 -0.06175 -0.04222 23 1PX 0.05079 0.12913 0.02472 0.01352 0.06123 24 1PY 0.05962 -0.21359 -0.23463 -0.04151 0.08072 25 1PZ 0.00339 -0.09967 0.04232 -0.01751 0.03666 26 8 H 1S 0.07469 0.10068 -0.25989 -0.02608 0.01396 27 9 H 1S 0.21565 -0.00750 0.02301 -0.02655 0.25165 28 10 H 1S -0.21564 -0.00743 -0.02317 0.02650 0.25166 29 11 C 1S 0.24954 -0.05806 0.00992 0.35335 -0.14469 30 1PX -0.06396 -0.03204 0.00622 0.02911 -0.16664 31 1PY 0.14710 0.00950 0.00641 0.19064 0.15111 32 1PZ 0.05250 -0.01773 0.03331 -0.03596 0.11412 33 12 H 1S 0.11799 -0.01047 -0.01817 0.21519 -0.09225 34 13 H 1S 0.11733 -0.04289 0.01536 0.19983 -0.09836 35 14 C 1S -0.24925 -0.05802 -0.00984 -0.35331 -0.14474 36 1PX 0.06396 -0.03203 -0.00615 -0.02919 -0.16659 37 1PY 0.14720 -0.00953 0.00653 0.19064 -0.15119 38 1PZ -0.05244 -0.01770 -0.03335 0.03596 0.11405 39 15 H 1S -0.11789 -0.01047 0.01820 -0.21517 -0.09227 40 16 H 1S -0.11717 -0.04286 -0.01532 -0.19980 -0.09839 41 17 O 1S 0.09231 -0.37001 -0.11798 -0.03475 0.03686 42 1PX -0.05396 -0.09858 0.30257 0.08129 -0.01426 43 1PY 0.02204 0.16914 -0.06429 -0.01490 -0.03693 44 1PZ 0.02411 0.08003 -0.23237 -0.04225 0.03664 45 18 O 1S -0.09225 -0.37007 0.11789 0.03482 0.03691 46 1PX 0.05346 -0.09852 -0.30254 -0.08131 -0.01447 47 1PY 0.02191 -0.16921 -0.06456 -0.01493 0.03685 48 1PZ -0.02370 0.07989 0.23232 0.04222 0.03683 49 19 C 1S 0.00050 0.44577 0.00003 -0.00001 0.03930 50 1PX -0.00005 -0.09704 -0.00005 -0.00001 -0.02292 51 1PY -0.06681 -0.00007 0.28197 0.06828 0.00009 52 1PZ 0.00002 0.08245 0.00011 0.00001 0.01776 53 20 H 1S 0.10204 -0.01398 0.07704 -0.17631 -0.13886 54 21 H 1S -0.10203 -0.01392 -0.07697 0.17634 -0.13886 55 22 H 1S 0.00024 0.23733 0.00002 0.00000 0.02862 56 23 H 1S 0.00024 0.23521 0.00002 -0.00001 0.01924 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 1 1 C 1S -0.05638 -0.00348 -0.03814 -0.21857 -0.01553 2 1PX 0.08937 -0.15542 0.01920 0.04430 0.08020 3 1PY 0.03115 -0.11689 0.17270 0.12286 -0.05485 4 1PZ -0.16899 0.13712 -0.17100 -0.14088 -0.04040 5 2 C 1S 0.01961 0.00392 -0.05534 0.21927 -0.01721 6 1PX 0.04717 -0.08957 -0.03974 -0.04695 0.05514 7 1PY 0.14468 -0.18808 0.24658 -0.16941 0.00423 8 1PZ 0.05191 -0.04195 -0.07103 -0.13976 0.12704 9 3 C 1S 0.01961 0.00391 -0.05528 -0.21925 -0.01733 10 1PX 0.04725 -0.08965 -0.03973 0.04694 0.05523 11 1PY -0.14472 0.18803 -0.24653 -0.16948 -0.00424 12 1PZ 0.05183 -0.04187 -0.07119 0.13961 0.12710 13 4 C 1S -0.05639 -0.00350 -0.03821 0.21859 -0.01545 14 1PX 0.08937 -0.15544 0.01924 -0.04436 0.08016 15 1PY -0.03107 0.11677 -0.17267 0.12274 0.05495 16 1PZ -0.16902 0.13716 -0.17111 0.14090 -0.04028 17 5 C 1S -0.06103 -0.01202 0.03055 0.04215 0.04336 18 1PX -0.09795 0.01024 0.16216 0.12399 -0.17871 19 1PY 0.25555 -0.00604 -0.10668 -0.03073 -0.14741 20 1PZ 0.21788 0.18945 0.04904 -0.05843 0.02750 21 6 H 1S -0.25943 -0.07170 0.07376 0.09678 0.02693 22 7 C 1S -0.06104 -0.01202 0.03057 -0.04218 0.04324 23 1PX -0.09787 0.01025 0.16206 -0.12392 -0.17895 24 1PY -0.25571 0.00591 0.10666 -0.03090 0.14729 25 1PZ 0.21772 0.18948 0.04916 0.05836 0.02772 26 8 H 1S -0.25944 -0.07175 0.07367 -0.09676 0.02677 27 9 H 1S -0.09548 0.13325 -0.17540 -0.23891 -0.02352 28 10 H 1S -0.09546 0.13329 -0.17544 0.23893 -0.02349 29 11 C 1S 0.00594 0.01753 -0.00524 0.17285 0.00369 30 1PX -0.00573 0.06964 -0.17209 0.17818 0.25765 31 1PY -0.06730 0.07309 -0.13845 0.06656 -0.01832 32 1PZ 0.14642 -0.15186 -0.00253 -0.06955 0.26314 33 12 H 1S -0.11124 0.11453 -0.02552 0.13298 -0.18413 34 13 H 1S 0.01659 0.03096 -0.13475 0.18351 0.21556 35 14 C 1S 0.00589 0.01752 -0.00519 -0.17286 0.00358 36 1PX -0.00577 0.06967 -0.17209 -0.17847 0.25746 37 1PY 0.06729 -0.07302 0.13834 0.06650 0.01846 38 1PZ 0.14644 -0.15190 -0.00249 0.06931 0.26318 39 15 H 1S -0.11127 0.11455 -0.02553 -0.13284 -0.18417 40 16 H 1S 0.01658 0.03092 -0.13467 -0.18370 0.21541 41 17 O 1S -0.14881 -0.06998 0.10819 -0.02486 -0.07304 42 1PX 0.08779 0.24892 0.10149 -0.14154 0.24217 43 1PY 0.26457 0.04488 -0.20140 0.04042 -0.08571 44 1PZ 0.05542 0.19884 0.18919 0.12623 -0.14510 45 18 O 1S -0.14880 -0.06998 0.10820 0.02492 -0.07297 46 1PX 0.08786 0.24892 0.10151 0.14142 0.24238 47 1PY -0.26456 -0.04495 0.20128 0.04052 0.08598 48 1PZ 0.05524 0.19883 0.18924 -0.12613 -0.14521 49 19 C 1S -0.09629 0.00949 0.03683 -0.00003 0.12411 50 1PX 0.26678 0.28867 0.05814 0.00007 -0.19098 51 1PY 0.00006 -0.00007 -0.00015 -0.16702 -0.00027 52 1PZ -0.09166 0.34009 0.35275 -0.00011 0.27747 53 20 H 1S -0.14207 0.14868 -0.16092 0.23331 -0.03036 54 21 H 1S -0.14205 0.14871 -0.16085 -0.23332 -0.03048 55 22 H 1S -0.19929 -0.24038 -0.08244 -0.00004 0.13927 56 23 H 1S -0.09469 0.25503 0.25134 -0.00005 0.23569 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S -0.09959 -0.00556 0.00213 0.02654 0.04420 2 1PX 0.06431 0.04414 -0.01796 0.14611 0.11354 3 1PY 0.05503 -0.05096 -0.29066 0.02205 0.18249 4 1PZ -0.09879 0.07285 -0.24686 -0.25110 -0.18379 5 2 C 1S 0.12094 -0.01408 -0.01830 0.07812 -0.01494 6 1PX 0.05746 0.08523 -0.27315 0.11070 -0.04632 7 1PY -0.06456 -0.03481 0.03079 0.41158 -0.01619 8 1PZ 0.00102 0.04449 0.29783 0.09923 0.10316 9 3 C 1S -0.12095 -0.01419 -0.01830 -0.07817 -0.01467 10 1PX -0.05741 0.08520 -0.27312 -0.11099 -0.04588 11 1PY -0.06465 0.03481 -0.03112 0.41157 0.01485 12 1PZ -0.00113 0.04447 0.29784 -0.09857 0.10356 13 4 C 1S 0.09959 -0.00547 0.00215 -0.02641 0.04428 14 1PX -0.06427 0.04406 -0.01806 -0.14567 0.11411 15 1PY 0.05481 0.05099 0.29077 0.02166 -0.18245 16 1PZ 0.09879 0.07299 -0.24677 0.25059 -0.18471 17 5 C 1S -0.18092 0.06141 0.02387 0.06237 -0.04910 18 1PX -0.19510 0.18867 0.07545 0.00120 -0.04457 19 1PY 0.11132 0.14512 0.07101 -0.01449 -0.28119 20 1PZ 0.22529 -0.20784 0.01170 -0.01418 -0.16307 21 6 H 1S -0.30392 0.09519 -0.01369 0.03391 0.18956 22 7 C 1S 0.18090 0.06146 0.02397 -0.06258 -0.04890 23 1PX 0.19483 0.18871 0.07552 -0.00136 -0.04470 24 1PY 0.11165 -0.14491 -0.07096 -0.01335 0.28134 25 1PZ -0.22516 -0.20806 0.01163 0.01356 -0.16300 26 8 H 1S 0.30388 0.09531 -0.01361 -0.03317 0.18971 27 9 H 1S -0.09702 0.00473 -0.02655 0.28399 0.00519 28 10 H 1S 0.09696 0.00478 -0.02646 -0.28403 0.00607 29 11 C 1S 0.03414 -0.01708 -0.01053 -0.03499 -0.05849 30 1PX 0.03124 0.17944 0.21816 0.07761 0.14379 31 1PY 0.00621 0.04694 -0.24540 0.01415 0.19091 32 1PZ -0.10707 0.24145 -0.20750 -0.22377 -0.14741 33 12 H 1S 0.09831 -0.15925 0.06639 0.13850 0.12645 34 13 H 1S 0.01166 0.17567 0.02270 -0.02199 0.07023 35 14 C 1S -0.03414 -0.01709 -0.01053 0.03484 -0.05859 36 1PX -0.03132 0.17943 0.21809 -0.07735 0.14406 37 1PY 0.00614 -0.04690 0.24554 0.01373 -0.19085 38 1PZ 0.10710 0.24155 -0.20742 0.22319 -0.14830 39 15 H 1S -0.09832 -0.15932 0.06640 -0.13807 0.12702 40 16 H 1S -0.01168 0.17570 0.02270 0.02204 0.07005 41 17 O 1S 0.07561 0.13714 0.04712 -0.04440 -0.09140 42 1PX 0.26917 -0.22095 -0.06208 -0.01510 -0.01141 43 1PY -0.11720 -0.07399 -0.07433 0.12706 0.21912 44 1PZ -0.16618 0.25074 0.05346 -0.01556 -0.01346 45 18 O 1S -0.07572 0.13708 0.04704 0.04401 -0.09155 46 1PX -0.26888 -0.22110 -0.06216 0.01504 -0.01145 47 1PY -0.11733 0.07367 0.07412 0.12611 -0.21957 48 1PZ 0.16594 0.25079 0.05359 0.01561 -0.01374 49 19 C 1S 0.00005 -0.09144 -0.02494 0.00010 0.05311 50 1PX -0.00013 0.28154 -0.06758 0.00062 0.29744 51 1PY 0.32442 0.00009 0.00009 -0.07701 0.00018 52 1PZ 0.00025 0.06254 -0.04603 -0.00017 -0.05253 53 20 H 1S 0.14106 0.04160 -0.02450 0.18028 -0.18529 54 21 H 1S -0.14114 0.04145 -0.02450 -0.18074 -0.18467 55 22 H 1S 0.00006 -0.25975 0.04668 -0.00037 -0.18388 56 23 H 1S 0.00011 0.02238 -0.05660 0.00000 0.01618 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 1 1 C 1S 0.02566 -0.01414 -0.02696 0.02860 0.03400 2 1PX 0.02534 -0.04242 0.04204 0.23679 -0.01099 3 1PY 0.24691 0.00551 -0.00380 -0.15528 -0.01101 4 1PZ -0.10696 0.01563 0.07920 0.02172 0.03183 5 2 C 1S -0.00728 -0.01259 -0.01459 0.01414 0.04037 6 1PX -0.03170 -0.06070 0.11660 0.18169 0.03818 7 1PY -0.05215 -0.05041 -0.18549 0.04212 0.08168 8 1PZ -0.01992 -0.02892 0.07733 0.16895 -0.09259 9 3 C 1S -0.00735 0.01259 0.01455 0.01420 -0.04034 10 1PX -0.03190 0.06074 -0.11699 0.18156 -0.03840 11 1PY 0.05245 -0.05040 -0.18546 -0.04251 0.08183 12 1PZ -0.02003 0.02899 -0.07775 0.16880 0.09245 13 4 C 1S 0.02563 0.01415 0.02690 0.02864 -0.03402 14 1PX 0.02524 0.04248 -0.04258 0.23670 0.01078 15 1PY -0.24685 0.00560 -0.00407 0.15532 -0.01135 16 1PZ -0.10686 -0.01567 -0.07927 0.02153 -0.03190 17 5 C 1S 0.04727 0.07290 0.02469 -0.01934 -0.03875 18 1PX 0.05779 -0.09356 -0.13069 -0.22023 -0.11231 19 1PY 0.25290 0.03052 0.00814 0.20309 0.05469 20 1PZ 0.13501 0.18883 -0.12849 -0.19524 -0.02383 21 6 H 1S -0.15007 -0.09335 0.03593 -0.07436 -0.06214 22 7 C 1S 0.04719 -0.07291 -0.02467 -0.01943 0.03879 23 1PX 0.05789 0.09351 0.13119 -0.21991 0.11230 24 1PY -0.25300 0.03054 0.00879 -0.20300 0.05460 25 1PZ 0.13494 -0.18890 0.12886 -0.19501 0.02380 26 8 H 1S -0.15017 0.09333 -0.03568 -0.07440 0.06212 27 9 H 1S 0.03759 -0.03767 -0.11564 -0.06461 0.04510 28 10 H 1S 0.03737 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0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786552 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856682 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856693 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871905 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.174399 2 C -0.096735 3 C -0.096591 4 C -0.174531 5 C 0.006130 6 H 0.174680 7 C 0.006149 8 H 0.174664 9 H 0.132054 10 H 0.132064 11 C -0.264572 12 H 0.129264 13 H 0.142177 14 C -0.264538 15 H 0.129261 16 H 0.142179 17 O -0.425845 18 O -0.425908 19 C 0.213448 20 H 0.143318 21 H 0.143307 22 H 0.128095 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031092 2 C 0.035329 3 C 0.035462 4 C -0.031213 5 C 0.180809 7 C 0.180814 11 C 0.006869 14 C 0.006902 17 O -0.425845 18 O -0.425908 19 C 0.467873 APT charges: 1 1 C -0.220369 2 C -0.033916 3 C -0.033690 4 C -0.220734 5 C 0.147755 6 H 0.159913 7 C 0.147428 8 H 0.159993 9 H 0.124005 10 H 0.123971 11 C -0.275300 12 H 0.120266 13 H 0.137795 14 C -0.275280 15 H 0.120276 16 H 0.137796 17 O -0.592535 18 O -0.592394 19 C 0.387593 20 H 0.156526 21 H 0.156491 22 H 0.104246 23 H 0.060218 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063878 2 C 0.090055 3 C 0.090315 4 C -0.064207 5 C 0.307668 7 C 0.307421 11 C -0.017240 14 C -0.017208 17 O -0.592535 18 O -0.592394 19 C 0.552058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= 0.0002 Z= -0.8206 Tot= 1.4153 N-N= 3.821405958146D+02 E-N=-6.880737794819D+02 KE=-3.752889608110D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165558 -1.023680 2 O -1.086773 -1.118412 3 O -1.057415 -0.868340 4 O -0.964276 -0.969616 5 O -0.953676 -0.967473 6 O -0.944927 -0.984038 7 O -0.867809 -0.803184 8 O -0.801066 -0.736005 9 O -0.787716 -0.817649 10 O -0.765504 -0.794923 11 O -0.658268 -0.633347 12 O -0.634232 -0.606766 13 O -0.621560 -0.602762 14 O -0.602480 -0.640955 15 O -0.583671 -0.555578 16 O -0.567807 -0.543474 17 O -0.552638 -0.507346 18 O -0.528806 -0.499502 19 O -0.502933 -0.527583 20 O -0.499281 -0.493993 21 O -0.493851 -0.487804 22 O -0.486206 -0.342741 23 O -0.463799 -0.415809 24 O -0.461722 -0.470803 25 O -0.443939 -0.403947 26 O -0.429387 -0.448087 27 O -0.423917 -0.445393 28 O -0.388793 -0.382054 29 O -0.308447 -0.370857 30 O -0.298955 -0.302328 31 V 0.016327 -0.300416 32 V 0.017880 -0.285187 33 V 0.061142 -0.190746 34 V 0.083464 -0.151132 35 V 0.089344 -0.257393 36 V 0.113458 -0.133734 37 V 0.143963 -0.214547 38 V 0.148814 -0.227470 39 V 0.162428 -0.159867 40 V 0.168107 -0.154092 41 V 0.173744 -0.219007 42 V 0.184887 -0.270747 43 V 0.185583 -0.196645 44 V 0.188628 -0.267246 45 V 0.192293 -0.245690 46 V 0.199760 -0.226000 47 V 0.207498 -0.259822 48 V 0.208361 -0.240236 49 V 0.212162 -0.257048 50 V 0.217983 -0.270276 51 V 0.219138 -0.261652 52 V 0.227081 -0.263243 53 V 0.230031 -0.261825 54 V 0.236029 -0.243488 55 V 0.239533 -0.246722 56 V 0.241072 -0.215539 Total kinetic energy from orbitals=-3.752889608110D+01 Exact polarizability: 83.331 -0.003 86.560 2.899 0.006 76.886 Approx polarizability: 57.131 -0.004 83.074 0.863 0.009 68.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -935.9990 -2.3450 -1.4270 -0.0146 0.0682 0.6787 Low frequencies --- 3.0628 77.0655 127.1917 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3991718 6.6537415 9.7284149 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -935.9990 77.0655 127.1917 Red. masses -- 6.6528 3.9370 4.6142 Frc consts -- 3.4341 0.0138 0.0440 IR Inten -- 0.6428 0.0855 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 0.05 -0.04 0.05 2 6 0.23 -0.07 0.24 -0.16 0.06 0.01 0.20 -0.10 0.16 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 -0.20 -0.10 -0.16 4 6 0.03 0.11 -0.06 0.09 0.12 -0.01 -0.05 -0.04 -0.05 5 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 -0.04 0.12 -0.08 6 1 0.28 -0.13 0.30 0.08 0.18 -0.15 0.16 0.12 0.03 7 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 0.04 0.12 0.08 8 1 0.28 0.13 0.30 -0.08 0.18 0.15 -0.16 0.12 -0.03 9 1 0.03 0.02 0.00 0.26 0.07 -0.04 -0.18 -0.09 -0.14 10 1 0.03 -0.02 0.00 -0.26 0.07 0.04 0.18 -0.09 0.14 11 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 -0.13 -0.06 -0.12 12 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 -0.22 -0.23 -0.17 13 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 -0.17 0.16 -0.20 14 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 0.13 -0.06 0.12 15 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 0.22 -0.23 0.17 16 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 0.17 0.16 0.20 17 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 0.01 0.06 -0.11 18 8 0.00 0.01 0.01 -0.03 -0.06 0.16 -0.01 0.06 0.11 19 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 20 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 -0.05 -0.01 -0.08 21 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 0.05 -0.01 0.08 22 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 23 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 4 5 6 A A A Frequencies -- 158.5918 182.4391 203.9713 Red. masses -- 2.9483 2.2861 3.5206 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2274 0.0944 7.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 0.05 0.07 0.04 -0.13 0.00 -0.12 2 6 0.05 0.00 0.03 0.05 0.01 0.08 0.01 0.00 -0.07 3 6 0.05 0.00 0.03 -0.05 0.01 -0.08 0.01 0.00 -0.07 4 6 0.14 0.00 0.06 -0.05 0.07 -0.04 -0.13 0.00 -0.12 5 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 -0.02 0.00 0.00 6 1 0.04 0.00 0.10 0.02 -0.04 0.01 -0.08 0.00 -0.02 7 6 0.01 0.00 0.09 0.04 -0.02 0.03 -0.02 0.00 0.00 8 1 0.04 0.00 0.10 -0.02 -0.04 -0.01 -0.08 0.00 -0.02 9 1 0.05 0.00 0.05 -0.07 0.00 -0.15 0.04 0.01 -0.09 10 1 0.05 0.00 0.05 0.07 0.00 0.15 0.04 -0.01 -0.09 11 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 0.08 0.00 0.02 12 1 -0.09 0.00 -0.05 0.39 0.13 0.14 0.17 0.00 0.02 13 1 0.02 0.00 -0.13 0.03 -0.17 0.40 0.05 0.00 0.10 14 6 -0.01 0.00 -0.05 -0.09 -0.01 -0.10 0.08 0.00 0.02 15 1 -0.09 0.00 -0.05 -0.39 0.13 -0.14 0.17 0.00 0.02 16 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 0.05 0.00 0.10 17 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 0.10 -0.01 0.19 18 8 -0.05 0.01 0.00 0.07 -0.02 0.10 0.10 0.01 0.19 19 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 -0.11 0.00 -0.08 20 1 0.20 0.00 0.10 -0.12 0.09 -0.09 -0.25 0.00 -0.19 21 1 0.20 0.00 0.10 0.12 0.09 0.09 -0.25 0.00 -0.19 22 1 -0.12 0.00 -0.54 0.00 0.06 0.00 0.01 0.00 -0.47 23 1 -0.56 0.00 -0.16 0.00 -0.13 0.00 -0.52 0.00 -0.02 7 8 9 A A A Frequencies -- 224.7419 256.3867 359.3524 Red. masses -- 4.4978 4.4621 2.9002 Frc consts -- 0.1338 0.1728 0.2207 IR Inten -- 0.0084 6.4259 2.7738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 2 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 0.11 -0.02 0.06 3 6 0.01 0.04 0.04 0.08 -0.01 -0.08 0.11 0.02 0.06 4 6 0.02 0.00 0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 5 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 0.10 -0.01 0.15 6 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 0.12 0.01 0.14 7 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 0.10 0.01 0.15 8 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 0.12 -0.01 0.14 9 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 0.27 0.05 0.14 10 1 0.06 0.04 -0.06 0.08 0.01 -0.12 0.27 -0.05 0.14 11 6 -0.06 0.11 -0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 12 1 -0.28 0.00 -0.10 0.39 0.00 0.08 -0.21 -0.01 -0.09 13 1 -0.03 0.24 -0.29 0.15 0.00 0.26 0.06 0.01 -0.30 14 6 0.06 0.11 0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 15 1 0.28 0.01 0.10 0.39 0.00 0.08 -0.21 0.01 -0.09 16 1 0.03 0.24 0.29 0.15 0.00 0.26 0.06 -0.01 -0.30 17 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 -0.03 0.01 -0.04 18 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 -0.03 -0.01 -0.04 19 6 0.00 0.06 0.00 -0.10 0.00 0.09 0.01 0.00 0.02 20 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 21 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 22 1 0.00 0.30 0.00 -0.16 0.00 0.29 -0.02 0.00 0.10 23 1 0.00 -0.07 0.00 0.11 0.00 0.06 0.08 0.00 0.01 10 11 12 A A A Frequencies -- 456.2433 527.2005 535.0226 Red. masses -- 2.5004 5.0162 4.4470 Frc consts -- 0.3067 0.8214 0.7500 IR Inten -- 0.5449 1.1989 1.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 -0.12 -0.11 0.06 2 6 -0.07 0.02 -0.05 -0.11 -0.03 0.11 0.00 -0.05 0.08 3 6 0.07 0.02 0.05 0.11 -0.03 -0.11 0.00 -0.05 -0.08 4 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 0.13 -0.11 -0.06 5 6 0.09 0.01 0.08 -0.12 0.01 -0.13 0.21 0.01 0.23 6 1 0.02 0.03 0.01 -0.14 0.05 -0.16 0.28 -0.05 0.29 7 6 -0.09 0.01 -0.08 0.12 0.01 0.13 -0.21 0.01 -0.23 8 1 -0.02 0.03 -0.01 0.14 0.05 0.16 -0.28 -0.05 -0.29 9 1 0.07 0.01 0.02 0.06 -0.01 0.08 -0.17 -0.07 -0.05 10 1 -0.08 0.01 -0.02 -0.06 -0.01 -0.08 0.17 -0.07 0.05 11 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 0.06 0.09 -0.04 12 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 0.20 0.11 -0.03 13 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 0.02 0.06 0.09 14 6 0.00 -0.03 0.01 -0.16 0.18 0.12 -0.06 0.09 0.04 15 1 0.12 -0.05 0.01 -0.19 0.13 0.14 -0.20 0.11 0.03 16 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 -0.02 0.06 -0.09 17 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.01 0.05 -0.08 18 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 0.01 0.05 0.08 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 0.28 -0.02 -0.01 21 1 0.56 -0.08 0.25 0.12 -0.04 0.30 -0.28 -0.02 0.01 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9053 695.6781 769.0953 Red. masses -- 5.8602 6.8214 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3534 0.4108 16.3289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 3 6 0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 4 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 -0.06 0.00 -0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 6 1 -0.12 -0.02 -0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 7 6 -0.06 0.00 -0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 8 1 -0.12 0.02 -0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 9 1 0.03 -0.33 -0.03 0.04 0.03 0.05 0.05 0.04 0.02 10 1 0.03 0.33 -0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 11 6 0.15 -0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 12 1 -0.07 0.04 -0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 13 1 0.13 0.12 -0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 14 6 0.15 0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 15 1 -0.07 -0.04 -0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 16 1 0.13 -0.12 -0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 17 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 18 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 19 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 20 1 -0.10 0.19 0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 21 1 -0.10 -0.19 0.05 0.03 0.01 0.02 0.08 0.02 0.04 22 1 -0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 -0.43 0.00 0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1710 788.6959 824.0834 Red. masses -- 5.5402 1.1473 2.2541 Frc consts -- 1.9766 0.4205 0.9019 IR Inten -- 1.1535 50.1230 16.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 4 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 5 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 6 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 7 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 8 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 9 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 10 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 11 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 12 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 13 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 14 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 15 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 16 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 17 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 18 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 19 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 21 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 22 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.8241 862.1559 931.7535 Red. masses -- 1.3656 1.1626 1.6622 Frc consts -- 0.5962 0.5092 0.8502 IR Inten -- 18.4868 13.9945 1.7896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 -0.04 -0.01 -0.04 -0.11 -0.04 0.03 2 6 -0.01 0.07 -0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 3 6 0.01 0.07 0.01 -0.03 -0.03 -0.02 0.01 0.08 0.01 4 6 0.01 -0.04 -0.04 -0.05 0.01 -0.03 0.11 -0.04 -0.03 5 6 -0.06 -0.01 -0.02 0.00 0.02 0.02 -0.01 0.02 -0.01 6 1 0.41 -0.26 0.44 0.34 -0.15 0.34 -0.04 0.01 -0.02 7 6 0.06 -0.01 0.03 0.00 -0.02 0.01 0.01 0.02 0.01 8 1 -0.38 -0.25 -0.41 0.37 0.17 0.37 0.04 0.01 0.02 9 1 0.18 0.11 0.14 -0.10 -0.04 -0.11 -0.48 -0.03 -0.26 10 1 -0.19 0.11 -0.14 -0.09 0.04 -0.10 0.49 -0.03 0.27 11 6 -0.02 -0.02 0.02 0.02 -0.01 0.02 -0.02 -0.03 0.06 12 1 -0.02 -0.02 0.01 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 13 1 -0.01 -0.05 0.03 -0.01 0.14 -0.08 0.04 -0.06 -0.08 14 6 0.02 -0.02 -0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 15 1 0.01 -0.01 -0.02 -0.08 0.12 -0.03 0.16 -0.07 -0.05 16 1 0.01 -0.06 -0.03 -0.01 -0.14 -0.08 -0.04 -0.06 0.08 17 8 0.03 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 18 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 19 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.03 -0.05 -0.01 0.35 0.05 0.15 -0.26 -0.07 -0.21 21 1 0.00 -0.06 0.03 0.35 -0.05 0.15 0.26 -0.07 0.21 22 1 0.00 -0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5593 958.4763 970.0150 Red. masses -- 1.4368 1.4857 2.0523 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0782 0.0000 56.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 -0.01 2 6 -0.03 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 4 6 0.06 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 0.01 5 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.04 -0.01 0.02 6 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 -0.39 -0.30 0.14 7 6 -0.01 0.01 -0.02 0.01 0.01 0.00 0.04 -0.01 -0.02 8 1 0.12 0.17 0.20 0.02 -0.01 -0.01 0.39 -0.30 -0.14 9 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 0.03 0.01 0.03 10 1 0.46 -0.05 0.22 0.22 -0.02 0.16 -0.03 0.01 -0.03 11 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 -0.01 12 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 0.04 -0.01 -0.02 13 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 -0.02 0.01 0.02 14 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.01 15 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 -0.04 -0.01 0.02 16 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 0.02 0.01 -0.02 17 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.12 0.00 18 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.12 0.00 19 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 20 1 -0.24 -0.01 -0.18 0.50 0.01 0.25 -0.01 0.00 0.00 21 1 -0.24 0.01 -0.18 -0.50 0.01 -0.25 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.3959 997.4090 1006.3354 Red. masses -- 1.4932 2.3957 1.6744 Frc consts -- 0.8665 1.4042 0.9991 IR Inten -- 0.7633 4.0100 0.6905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 2 6 0.01 0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 3 6 0.01 -0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 4 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 5 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 6 1 0.02 0.07 -0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 7 6 -0.02 0.00 0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 8 1 0.02 -0.07 -0.04 0.08 0.20 0.18 0.01 0.01 0.03 9 1 0.01 -0.01 -0.05 -0.03 0.13 0.44 0.33 0.02 0.13 10 1 0.01 0.01 -0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 11 6 -0.01 -0.02 0.01 0.11 0.15 -0.08 0.01 0.01 0.14 12 1 -0.01 -0.02 0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 13 1 -0.01 -0.02 0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 14 6 -0.01 0.02 0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 15 1 -0.01 0.02 0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 16 1 -0.01 0.02 0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 17 8 -0.02 0.00 -0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 18 8 -0.02 0.00 -0.05 -0.03 0.02 0.01 0.01 0.01 0.00 19 6 0.12 0.00 0.14 0.05 0.00 0.01 0.00 -0.01 0.00 20 1 0.02 0.01 -0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 21 1 0.02 -0.01 -0.01 -0.17 0.13 0.03 0.01 0.18 0.17 22 1 0.31 0.00 -0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 23 1 -0.63 0.00 0.19 -0.12 0.00 0.03 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1036.7753 1043.7047 1049.3958 Red. masses -- 1.1221 1.7905 2.1144 Frc consts -- 0.7106 1.1492 1.3719 IR Inten -- 4.8412 35.4804 12.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.06 2 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 -0.03 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.06 5 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 6 1 -0.17 -0.09 0.04 0.41 0.42 -0.21 0.11 -0.04 0.08 7 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 8 1 0.17 -0.09 -0.04 0.41 -0.42 -0.22 -0.11 -0.04 -0.08 9 1 0.03 0.01 0.03 0.09 0.03 0.11 -0.14 -0.12 -0.19 10 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 0.14 -0.12 0.19 11 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.13 0.01 0.01 12 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 -0.01 0.27 0.10 13 1 0.01 0.00 -0.02 -0.04 0.11 0.01 -0.22 0.11 0.25 14 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.13 0.01 -0.01 15 1 0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 0.27 -0.10 16 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 0.22 0.11 -0.25 17 8 0.04 0.02 0.01 0.05 -0.05 -0.03 -0.02 0.01 0.03 18 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 0.02 0.01 -0.03 19 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 -0.05 0.00 20 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.19 0.29 -0.13 21 1 0.01 0.00 0.00 -0.04 0.02 -0.01 -0.19 0.29 0.13 22 1 0.00 0.56 0.00 -0.15 0.00 0.15 0.00 0.14 0.00 23 1 0.00 -0.77 0.00 -0.13 0.00 0.11 0.00 -0.10 0.00 31 32 33 A A A Frequencies -- 1064.7057 1091.6341 1111.7220 Red. masses -- 3.9904 2.7113 1.7733 Frc consts -- 2.6652 1.9036 1.2913 IR Inten -- 0.2493 21.4381 15.6095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 2 6 0.04 0.02 0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 3 6 -0.04 0.02 -0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 4 6 0.01 0.00 0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 5 6 0.18 0.02 -0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 6 1 0.38 -0.09 0.09 0.04 0.34 -0.11 0.09 0.13 -0.01 7 6 -0.18 0.02 0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 8 1 -0.38 -0.09 -0.09 0.04 -0.34 -0.11 0.09 -0.13 -0.01 9 1 0.06 0.03 0.02 0.13 0.03 -0.02 -0.14 -0.06 0.37 10 1 -0.06 0.03 -0.02 0.13 -0.03 -0.02 -0.15 0.06 0.37 11 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 12 1 0.03 -0.08 -0.04 0.15 -0.21 -0.12 -0.26 0.34 0.17 13 1 0.08 -0.07 -0.07 -0.18 0.34 0.13 0.12 -0.20 -0.07 14 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 15 1 -0.03 -0.08 0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 16 1 -0.08 -0.07 0.07 -0.18 -0.34 0.13 0.12 0.20 -0.07 17 8 -0.13 0.05 0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 18 8 0.13 0.05 -0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 19 6 0.00 -0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 20 1 -0.08 -0.14 0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 21 1 0.08 -0.14 -0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 22 1 0.00 0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 23 1 0.00 -0.03 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.6976 1141.6784 1167.4083 Red. masses -- 1.3702 1.1135 2.5706 Frc consts -- 1.0505 0.8551 2.0641 IR Inten -- 4.6093 1.6781 184.5598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.07 0.05 0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 3 6 0.07 -0.05 0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 4 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 6 1 -0.15 -0.06 -0.03 -0.01 0.01 -0.02 -0.47 -0.38 0.22 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 8 1 -0.15 0.06 -0.03 0.01 0.01 0.02 -0.47 0.38 0.22 9 1 -0.25 -0.06 0.26 -0.05 0.01 0.08 0.06 0.01 -0.07 10 1 -0.25 0.06 0.26 0.05 0.01 -0.08 0.06 -0.01 -0.07 11 6 -0.05 0.04 0.00 -0.03 0.00 -0.06 0.01 0.02 0.00 12 1 0.13 -0.26 -0.11 -0.09 0.41 0.11 -0.05 0.06 0.02 13 1 -0.23 0.33 0.21 0.18 -0.50 -0.11 0.00 0.00 0.03 14 6 -0.05 -0.04 0.00 0.03 0.00 0.06 0.01 -0.02 0.00 15 1 0.13 0.26 -0.11 0.09 0.42 -0.11 -0.05 -0.06 0.02 16 1 -0.23 -0.33 0.21 -0.18 -0.50 0.11 0.00 0.00 0.03 17 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 18 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 0.10 20 1 0.08 0.11 -0.09 0.00 0.01 -0.01 -0.01 0.06 -0.03 21 1 0.08 -0.11 -0.09 0.00 0.01 0.01 -0.01 -0.06 -0.03 22 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.07 23 1 -0.03 0.00 0.01 0.00 -0.01 0.00 0.07 0.00 0.04 37 38 39 A A A Frequencies -- 1173.5376 1190.3414 1192.2748 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0096 0.0073 3.4727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.01 0.00 3 6 0.00 0.03 -0.03 0.01 0.01 -0.02 0.00 0.01 0.00 4 6 0.00 0.04 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 0.04 6 1 0.07 0.03 0.00 -0.06 -0.03 0.01 0.37 0.39 -0.20 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 -0.04 8 1 0.07 -0.03 0.00 0.06 -0.03 -0.01 -0.37 0.39 0.20 9 1 0.04 0.04 -0.02 0.30 0.00 -0.49 0.03 0.01 -0.05 10 1 0.04 -0.04 -0.02 -0.30 0.00 0.49 -0.03 0.01 0.05 11 6 -0.01 0.06 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.03 0.18 0.06 -0.01 0.00 0.00 13 1 0.05 -0.05 -0.05 -0.03 0.06 -0.01 -0.01 0.01 0.01 14 6 -0.01 -0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.03 0.18 -0.06 0.01 0.00 0.00 16 1 0.05 0.05 -0.05 0.03 0.06 0.01 0.01 0.01 -0.01 17 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 0.05 0.03 18 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.03 0.05 -0.03 19 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 20 1 0.07 0.61 -0.30 -0.05 -0.31 0.16 -0.01 -0.06 0.03 21 1 0.07 -0.61 -0.30 0.05 -0.31 -0.16 0.01 -0.06 -0.03 22 1 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.35 0.00 23 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4242 1269.9921 1276.9486 Red. masses -- 1.1077 1.1119 1.5412 Frc consts -- 0.9420 1.0567 1.4806 IR Inten -- 1.8902 15.8610 4.4406 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 3 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 4 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 7 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 9 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 10 1 0.19 0.01 -0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 11 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 12 1 -0.23 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 13 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.28 14 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 15 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 16 1 -0.19 -0.34 0.17 0.07 -0.21 -0.44 0.02 0.30 0.27 17 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 21 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 22 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 43 44 45 A A A Frequencies -- 1285.3419 1287.3867 1301.8287 Red. masses -- 1.4488 1.1223 1.5250 Frc consts -- 1.4103 1.0959 1.5228 IR Inten -- 39.2099 2.5258 9.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.03 0.01 -0.03 3 6 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.01 0.03 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.05 -0.04 6 1 0.01 0.00 0.01 0.04 0.02 -0.02 -0.10 -0.13 0.08 7 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 0.05 0.04 8 1 0.01 0.00 0.01 0.04 -0.02 -0.02 0.11 -0.13 -0.08 9 1 0.15 -0.02 -0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 10 1 0.15 0.02 -0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 11 6 -0.08 0.09 0.05 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.45 0.09 0.01 -0.02 -0.02 -0.01 0.06 -0.06 -0.03 13 1 0.09 0.15 -0.40 0.00 -0.02 0.03 0.04 -0.06 -0.04 14 6 -0.08 -0.09 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 0.45 -0.09 0.01 -0.02 0.02 -0.01 -0.06 -0.06 0.03 16 1 0.09 -0.15 -0.40 0.00 0.02 0.03 -0.04 -0.06 0.04 17 8 0.00 0.00 0.00 -0.02 0.01 0.02 -0.05 -0.03 0.03 18 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.05 -0.03 -0.03 19 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.13 0.00 20 1 -0.02 -0.14 0.08 -0.01 -0.02 0.01 0.03 0.19 -0.11 21 1 -0.02 0.13 0.08 -0.01 0.02 0.01 -0.03 0.19 0.11 22 1 0.00 0.00 0.01 0.17 0.00 -0.67 0.00 -0.60 0.00 23 1 -0.01 0.00 0.00 0.71 0.00 -0.07 0.00 -0.58 0.00 46 47 48 A A A Frequencies -- 1305.4204 1345.4696 1394.4810 Red. masses -- 1.3634 1.8489 4.6165 Frc consts -- 1.3689 1.9720 5.2892 IR Inten -- 2.3008 17.2336 35.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 2 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 3 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 4 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 5 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.09 0.30 0.03 6 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 7 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 0.03 8 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 9 1 0.20 0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 0.21 10 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 0.21 11 6 0.00 0.03 -0.01 -0.11 0.11 0.09 0.02 0.02 0.00 12 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 13 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 14 6 0.00 0.03 0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 15 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 16 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 17 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 18 8 -0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 19 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 20 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 21 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 22 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 23 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 49 50 51 A A A Frequencies -- 1441.6116 1557.3719 1607.2593 Red. masses -- 3.4399 8.7818 7.9798 Frc consts -- 4.2120 12.5493 12.1455 IR Inten -- 1.2817 17.1168 5.9542 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 2 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 3 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 4 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 5 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 6 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 7 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 8 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.04 9 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 10 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 11 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 12 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 13 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 14 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 15 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 16 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.05 0.06 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 21 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 22 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2021 2661.2390 2675.5173 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5035 25.0326 69.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 12 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 13 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.16 14 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 15 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 16 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4887 2737.0270 2738.5906 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9531 1.0366 25.6396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 6 1 0.01 -0.01 -0.02 -0.04 0.08 0.08 0.09 -0.18 -0.18 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 8 1 0.01 0.01 -0.02 0.04 0.08 -0.08 -0.09 -0.18 0.18 9 1 0.00 0.00 0.00 0.05 -0.32 0.04 -0.08 0.52 -0.05 10 1 0.00 0.00 0.00 -0.05 -0.32 -0.04 0.07 0.51 0.05 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 12 1 0.00 0.00 -0.01 -0.03 0.16 -0.43 -0.02 0.09 -0.25 13 1 0.00 0.00 0.00 0.35 0.13 0.15 0.19 0.07 0.08 14 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.01 15 1 0.00 0.00 -0.01 0.03 0.15 0.43 0.02 0.10 0.27 16 1 0.00 0.00 0.00 -0.35 0.13 -0.15 -0.21 0.07 -0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 21 1 0.00 0.00 0.01 0.03 0.04 -0.06 -0.06 -0.07 0.11 22 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7366 2742.8053 2748.2229 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7458 4.7802 IR Inten -- 39.2936 9.6894 204.9403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 3 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.03 6 1 0.00 0.00 0.00 -0.07 0.13 0.13 -0.21 0.42 0.43 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.03 8 1 0.01 0.01 -0.01 -0.06 -0.13 0.13 0.21 0.42 -0.44 9 1 -0.02 0.15 -0.02 -0.09 0.63 -0.07 -0.04 0.29 -0.03 10 1 -0.03 -0.18 -0.02 -0.09 -0.63 -0.07 0.04 0.28 0.03 11 6 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.04 -0.18 0.49 -0.01 0.04 -0.12 0.00 0.01 -0.04 13 1 -0.39 -0.14 -0.17 0.08 0.03 0.04 0.02 0.01 0.01 14 6 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.04 0.17 0.48 -0.01 -0.04 -0.12 0.00 0.01 0.04 16 1 -0.39 0.14 -0.16 0.08 -0.03 0.04 -0.02 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.06 -0.07 -0.11 0.02 -0.02 -0.03 21 1 0.00 0.00 0.00 0.06 0.08 -0.11 -0.02 -0.02 0.03 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 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8367 2758.5165 2769.1136 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0823 65.8430 57.1602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 5 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 6 1 -0.21 0.44 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 7 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 -0.21 -0.43 0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 9 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 10 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 16 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 21 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 22 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.928381668.871621815.13016 X 0.99938 0.00001 -0.03515 Y -0.00001 1.00000 -0.00006 Z 0.03515 0.00006 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95333 1.08141 0.99428 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.7 (Joules/Mol) 112.09911 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.88 183.00 228.18 262.49 293.47 (Kelvin) 323.35 368.88 517.03 656.43 758.52 769.78 819.97 1000.92 1106.56 1119.61 1134.76 1185.67 1238.53 1240.45 1340.58 1360.45 1379.03 1395.63 1427.83 1435.05 1447.89 1491.69 1501.66 1509.84 1531.87 1570.62 1599.52 1641.21 1642.62 1679.64 1688.46 1712.63 1715.42 1728.58 1827.23 1837.24 1849.32 1852.26 1873.04 1878.21 1935.83 2006.34 2074.15 2240.71 2312.48 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.07 3963.59 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.345 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526100D-66 -66.278932 -152.612881 Total V=0 0.776583D+16 15.890188 36.588509 Vib (Bot) 0.119167D-79 -79.923842 -184.031448 Vib (Bot) 1 0.267351D+01 0.427082 0.983393 Vib (Bot) 2 0.160394D+01 0.205187 0.472461 Vib (Bot) 3 0.127530D+01 0.105614 0.243184 Vib (Bot) 4 0.109999D+01 0.041388 0.095299 Vib (Bot) 5 0.976069D+00 -0.010520 -0.024222 Vib (Bot) 6 0.878372D+00 -0.056322 -0.129685 Vib (Bot) 7 0.758912D+00 -0.119809 -0.275870 Vib (Bot) 8 0.510278D+00 -0.292193 -0.672800 Vib (Bot) 9 0.373957D+00 -0.427178 -0.983614 Vib (Bot) 10 0.304145D+00 -0.516919 -1.190249 Vib (Bot) 11 0.297520D+00 -0.526484 -1.212275 Vib (Bot) 12 0.270080D+00 -0.568508 -1.309038 Vib (V=0) 0.175905D+03 2.245278 5.169943 Vib (V=0) 1 0.321987D+01 0.507838 1.169340 Vib (V=0) 2 0.218006D+01 0.338469 0.779354 Vib (V=0) 3 0.186982D+01 0.271799 0.625841 Vib (V=0) 4 0.170829D+01 0.232562 0.535495 Vib (V=0) 5 0.159668D+01 0.203218 0.467927 Vib (V=0) 6 0.151071D+01 0.179181 0.412581 Vib (V=0) 7 0.140882D+01 0.148854 0.342750 Vib (V=0) 8 0.121441D+01 0.084366 0.194260 Vib (V=0) 9 0.112437D+01 0.050911 0.117227 Vib (V=0) 10 0.108524D+01 0.035525 0.081800 Vib (V=0) 11 0.108182D+01 0.034156 0.078647 Vib (V=0) 12 0.106828D+01 0.028685 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598868D+06 5.777331 13.302796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004188 -0.000000948 0.000001472 2 6 0.000000065 -0.000003516 -0.000004840 3 6 -0.000002450 -0.000005881 -0.000002810 4 6 0.000003680 0.000002140 0.000002441 5 6 0.000000140 0.000010606 0.000001301 6 1 0.000001347 -0.000001252 -0.000003964 7 6 0.000004116 0.000001350 0.000001128 8 1 -0.000000450 -0.000000406 0.000001033 9 1 0.000000396 -0.000000571 0.000000942 10 1 0.000000096 -0.000000079 0.000001629 11 6 -0.000001381 0.000000603 -0.000000608 12 1 -0.000001327 -0.000000600 -0.000000004 13 1 0.000000050 0.000000821 0.000001127 14 6 -0.000002287 0.000000462 0.000000240 15 1 0.000000622 -0.000000443 -0.000000283 16 1 -0.000000106 0.000000386 -0.000000795 17 8 -0.000000078 -0.000001543 0.000002099 18 8 -0.000003443 -0.000001342 -0.000000422 19 6 -0.000001908 0.000000620 -0.000000116 20 1 -0.000000109 0.000000225 0.000000230 21 1 0.000000076 -0.000000300 0.000000076 22 1 -0.000000044 -0.000000157 0.000000246 23 1 -0.000001194 -0.000000175 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010606 RMS 0.000002180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004272 RMS 0.000001414 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09659 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05591 0.05695 0.05785 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07185 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34695 0.38083 0.42073 Eigenvalues --- 0.49368 0.51817 0.57762 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 0.59112 0.59085 -0.15915 0.15654 -0.14132 R1 D60 D58 D67 D63 1 -0.14126 -0.13940 0.13937 0.11097 -0.11090 Angle between quadratic step and forces= 68.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016232 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62357 0.00000 0.00000 0.00003 0.00003 2.62360 R2 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04841 0.00000 0.00000 -0.00056 -0.00056 4.04785 R5 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R6 2.85366 0.00000 0.00000 0.00002 0.00002 2.85367 R7 2.62362 0.00000 0.00000 -0.00002 -0.00002 2.62360 R8 4.04725 0.00000 0.00000 0.00060 0.00060 4.04785 R9 2.05835 0.00000 0.00000 -0.00001 -0.00001 2.05833 R10 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85367 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02810 0.00000 0.00000 0.00002 0.00002 2.02812 R13 2.64439 0.00000 0.00000 0.00001 0.00001 2.64440 R14 2.66722 0.00000 0.00000 0.00005 0.00005 2.66726 R15 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02812 R16 2.66732 0.00000 0.00000 -0.00006 -0.00006 2.66726 R17 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R21 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R22 2.74591 0.00000 0.00000 -0.00002 -0.00002 2.74589 R23 2.74587 0.00000 0.00000 0.00002 0.00002 2.74589 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A4 1.70218 0.00000 0.00000 0.00009 0.00009 1.70227 A5 2.09661 0.00000 0.00000 -0.00006 -0.00006 2.09655 A6 2.09449 0.00000 0.00000 0.00000 0.00000 2.09450 A7 1.71229 0.00000 0.00000 -0.00001 -0.00001 1.71228 A8 1.66219 0.00000 0.00000 0.00010 0.00010 1.66230 A9 2.01605 0.00000 0.00000 -0.00002 -0.00002 2.01603 A10 1.70244 0.00000 0.00000 -0.00017 -0.00017 1.70227 A11 2.09652 0.00000 0.00000 0.00003 0.00003 2.09655 A12 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A13 1.71225 0.00000 0.00000 0.00003 0.00003 1.71228 A14 1.66233 0.00000 0.00000 -0.00004 -0.00004 1.66230 A15 2.01599 0.00000 0.00000 0.00004 0.00004 2.01603 A16 2.06023 0.00000 0.00000 0.00001 0.00001 2.06025 A17 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A18 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A19 1.53288 0.00000 0.00000 0.00026 0.00026 1.53314 A20 1.88254 0.00000 0.00000 0.00001 0.00001 1.88255 A21 1.77883 0.00000 0.00000 0.00004 0.00004 1.77887 A22 2.29965 0.00000 0.00000 -0.00011 -0.00011 2.29954 A23 1.94735 0.00000 0.00000 -0.00002 -0.00002 1.94733 A24 1.90624 0.00000 0.00000 -0.00004 -0.00004 1.90620 A25 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88255 A26 1.53333 0.00000 0.00000 -0.00019 -0.00019 1.53314 A27 1.77901 0.00000 0.00000 -0.00014 -0.00014 1.77887 A28 2.29945 0.00000 0.00000 0.00008 0.00008 2.29954 A29 1.90616 0.00000 0.00000 0.00004 0.00004 1.90620 A30 1.94727 0.00000 0.00000 0.00006 0.00006 1.94733 A31 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A32 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A33 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A34 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A35 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A36 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A37 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A38 1.93895 0.00000 0.00000 -0.00001 -0.00001 1.93894 A39 1.87872 0.00000 0.00000 0.00001 0.00001 1.87874 A40 1.92714 0.00000 0.00000 -0.00001 -0.00001 1.92713 A41 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A42 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A43 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A44 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86977 A45 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.88611 0.00000 0.00000 0.00001 0.00001 1.88611 A47 1.89740 0.00000 0.00000 0.00001 0.00001 1.89741 A48 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A49 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89741 A50 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13615 0.00000 0.00000 -0.00011 -0.00011 -1.13626 D2 -2.95050 0.00000 0.00000 -0.00013 -0.00013 -2.95063 D3 0.61830 0.00000 0.00000 0.00007 0.00007 0.61837 D4 1.81408 0.00000 0.00000 -0.00013 -0.00013 1.81394 D5 -0.00027 0.00000 0.00000 -0.00016 -0.00016 -0.00043 D6 -2.71466 0.00000 0.00000 0.00004 0.00004 -2.71462 D7 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D8 2.95180 0.00000 0.00000 -0.00013 -0.00013 2.95167 D9 -2.95153 0.00000 0.00000 -0.00015 -0.00015 -2.95167 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 -2.95440 0.00000 0.00000 0.00009 0.00009 -2.95431 D12 0.99923 0.00000 0.00000 0.00010 0.00010 0.99933 D13 -1.00666 0.00000 0.00000 0.00013 0.00013 -1.00654 D14 -0.82475 0.00000 0.00000 0.00005 0.00005 -0.82470 D15 3.12888 0.00000 0.00000 0.00006 0.00006 3.12894 D16 1.12299 0.00000 0.00000 0.00009 0.00009 1.12307 D17 1.21271 0.00000 0.00000 0.00005 0.00005 1.21276 D18 -1.11684 0.00000 0.00000 0.00006 0.00006 -1.11678 D19 -3.12274 0.00000 0.00000 0.00009 0.00009 -3.12265 D20 -0.58853 0.00000 0.00000 0.00011 0.00011 -0.58842 D21 -2.76322 0.00000 0.00000 0.00013 0.00013 -2.76308 D22 1.51545 0.00000 0.00000 0.00013 0.00013 1.51558 D23 1.18857 0.00000 0.00000 0.00028 0.00028 1.18885 D24 -0.98612 0.00000 0.00000 0.00030 0.00030 -0.98582 D25 -2.99063 0.00000 0.00000 0.00030 0.00030 -2.99033 D26 2.96138 0.00000 0.00000 0.00031 0.00031 2.96169 D27 0.78670 0.00000 0.00000 0.00033 0.00033 0.78703 D28 -1.21782 0.00000 0.00000 0.00033 0.00033 -1.21749 D29 1.13631 0.00000 0.00000 -0.00005 -0.00005 1.13626 D30 -1.81385 0.00000 0.00000 -0.00009 -0.00009 -1.81394 D31 2.95074 0.00000 0.00000 -0.00012 -0.00012 2.95063 D32 0.00059 0.00000 0.00000 -0.00016 -0.00016 0.00043 D33 -0.61847 0.00000 0.00000 0.00010 0.00010 -0.61837 D34 2.71456 0.00000 0.00000 0.00005 0.00005 2.71462 D35 -0.99939 0.00000 0.00000 0.00006 0.00006 -0.99933 D36 2.95426 0.00000 0.00000 0.00005 0.00005 2.95431 D37 1.00650 0.00000 0.00000 0.00004 0.00004 1.00654 D38 -3.12901 0.00000 0.00000 0.00007 0.00007 -3.12894 D39 0.82465 0.00000 0.00000 0.00006 0.00006 0.82470 D40 -1.12312 0.00000 0.00000 0.00004 0.00004 -1.12307 D41 1.11675 0.00000 0.00000 0.00003 0.00003 1.11678 D42 -1.21278 0.00000 0.00000 0.00002 0.00002 -1.21276 D43 3.12264 0.00000 0.00000 0.00001 0.00001 3.12265 D44 2.76297 0.00000 0.00000 0.00011 0.00011 2.76308 D45 -1.51569 0.00000 0.00000 0.00011 0.00011 -1.51558 D46 0.58833 0.00000 0.00000 0.00009 0.00009 0.58842 D47 0.98548 0.00000 0.00000 0.00033 0.00033 0.98582 D48 2.99000 0.00000 0.00000 0.00033 0.00033 2.99033 D49 -1.18916 0.00000 0.00000 0.00031 0.00031 -1.18885 D50 -0.78735 0.00000 0.00000 0.00032 0.00032 -0.78703 D51 1.21717 0.00000 0.00000 0.00032 0.00032 1.21749 D52 -2.96199 0.00000 0.00000 0.00029 0.00029 -2.96169 D53 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D54 1.80798 0.00000 0.00000 -0.00033 -0.00033 1.80765 D55 -1.92009 0.00000 0.00000 0.00006 0.00006 -1.92002 D56 -1.80723 0.00000 0.00000 -0.00042 -0.00042 -1.80765 D57 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 D58 2.55578 0.00000 0.00000 -0.00026 -0.00026 2.55551 D59 1.92008 0.00000 0.00000 -0.00006 -0.00006 1.92002 D60 -2.55521 0.00000 0.00000 -0.00030 -0.00030 -2.55551 D61 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D62 1.89199 0.00000 0.00000 -0.00009 -0.00009 1.89190 D63 -2.77858 0.00000 0.00000 0.00020 0.00020 -2.77837 D64 -0.09640 0.00000 0.00000 -0.00010 -0.00010 -0.09651 D65 -1.89192 0.00000 0.00000 0.00003 0.00003 -1.89190 D66 0.09655 0.00000 0.00000 -0.00004 -0.00004 0.09651 D67 2.77810 0.00000 0.00000 0.00028 0.00028 2.77837 D68 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D69 2.18130 0.00000 0.00000 -0.00019 -0.00019 2.18111 D70 -2.08812 0.00000 0.00000 -0.00019 -0.00019 -2.08831 D71 -2.18092 0.00000 0.00000 -0.00019 -0.00019 -2.18111 D72 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D73 2.01398 0.00000 0.00000 -0.00021 -0.00021 2.01377 D74 2.08850 0.00000 0.00000 -0.00020 -0.00020 2.08831 D75 -2.01356 0.00000 0.00000 -0.00022 -0.00022 -2.01377 D76 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D77 0.15258 0.00000 0.00000 0.00008 0.00008 0.15266 D78 2.17543 0.00000 0.00000 0.00008 0.00008 2.17551 D79 -1.88905 0.00000 0.00000 0.00009 0.00009 -1.88896 D80 -0.15264 0.00000 0.00000 -0.00002 -0.00002 -0.15266 D81 -2.17548 0.00000 0.00000 -0.00003 -0.00003 -2.17551 D82 1.88898 0.00000 0.00000 -0.00002 -0.00002 1.88896 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-6.261511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,21) 1.086 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1423 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,7) 2.1417 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,20) 1.086 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0732 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3994 -DE/DX = 0.0 ! ! R14 R(5,17) 1.4114 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R16 R(7,18) 1.4115 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1113 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5426 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1113 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4531 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4531 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.044 -DE/DX = 0.0 ! ! A2 A(2,1,21) 120.8892 -DE/DX = 0.0 ! ! A3 A(4,1,21) 120.1465 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.5277 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.1269 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.0056 -DE/DX = 0.0 ! ! A7 A(5,2,10) 98.1069 -DE/DX = 0.0 ! ! A8 A(5,2,14) 95.2367 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5109 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.5427 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1219 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.0051 -DE/DX = 0.0 ! ! A13 A(7,3,9) 98.1047 -DE/DX = 0.0 ! ! A14 A(7,3,11) 95.2446 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.5077 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0427 -DE/DX = 0.0 ! ! A17 A(1,4,20) 120.1475 -DE/DX = 0.0 ! ! A18 A(3,4,20) 120.8886 -DE/DX = 0.0 ! ! A19 A(2,5,6) 87.8274 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.8615 -DE/DX = 0.0 ! ! A21 A(2,5,17) 101.9195 -DE/DX = 0.0 ! ! A22 A(6,5,7) 131.76 -DE/DX = 0.0 ! ! A23 A(6,5,17) 111.5748 -DE/DX = 0.0 ! ! A24 A(7,5,17) 109.2193 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.8626 -DE/DX = 0.0 ! ! A26 A(3,7,8) 87.8534 -DE/DX = 0.0 ! ! A27 A(3,7,18) 101.9297 -DE/DX = 0.0 ! ! A28 A(5,7,8) 131.7489 -DE/DX = 0.0 ! ! A29 A(5,7,18) 109.2147 -DE/DX = 0.0 ! ! A30 A(8,7,18) 111.5702 -DE/DX = 0.0 ! ! A31 A(3,11,12) 111.0928 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.6447 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8087 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.341 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.4159 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.2094 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8095 -DE/DX = 0.0 ! ! A38 A(2,14,15) 111.0937 -DE/DX = 0.0 ! ! A39 A(2,14,16) 107.6429 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.4168 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.2082 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3413 -DE/DX = 0.0 ! ! A43 A(5,17,19) 107.1303 -DE/DX = 0.0 ! ! A44 A(7,18,19) 107.1308 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.4974 -DE/DX = 0.0 ! ! A46 A(17,19,22) 108.066 -DE/DX = 0.0 ! ! A47 A(17,19,23) 108.7131 -DE/DX = 0.0 ! ! A48 A(18,19,22) 108.0666 -DE/DX = 0.0 ! ! A49 A(18,19,23) 108.7149 -DE/DX = 0.0 ! ! A50 A(22,19,23) 116.3553 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.0968 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -169.051 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 35.4258 -DE/DX = 0.0 ! ! D4 D(21,1,2,5) 103.9389 -DE/DX = 0.0 ! ! D5 D(21,1,2,10) -0.0153 -DE/DX = 0.0 ! ! D6 D(21,1,2,14) -155.5385 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.01 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) 169.1258 -DE/DX = 0.0 ! ! D9 D(21,1,4,3) -169.1101 -DE/DX = 0.0 ! ! D10 D(21,1,4,20) 0.0056 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -169.2748 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.2519 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -57.6775 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -47.2549 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 179.2717 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 64.3424 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 69.4829 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -63.9904 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -178.9197 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -33.7204 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -158.3206 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 86.8292 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 68.0999 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -56.5003 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -171.3505 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 169.6747 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 45.0745 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -69.7757 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 65.1055 -DE/DX = 0.0 ! ! D30 D(7,3,4,20) -103.9259 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 169.0652 -DE/DX = 0.0 ! ! D32 D(9,3,4,20) 0.0338 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -35.4354 -DE/DX = 0.0 ! ! D34 D(11,3,4,20) 155.5331 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.2611 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 169.2668 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 57.6681 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -179.279 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 47.2488 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -64.3498 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 63.9851 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -69.487 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 178.9144 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 158.3067 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -86.8429 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 33.709 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 56.464 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 171.3145 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -68.1336 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -45.1117 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 69.7388 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -169.7093 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.005 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 103.5894 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -110.0128 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -103.5468 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0376 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 146.4354 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 110.0127 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -146.4029 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) -0.0052 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 108.4032 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -159.2008 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -5.5235 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -108.3992 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 5.5318 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 159.1732 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0097 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.9791 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -119.6403 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.9573 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0122 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.3927 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 119.6623 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.3682 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0123 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 8.7422 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 124.6432 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -108.2348 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -8.7454 -DE/DX = 0.0 ! ! D81 D(7,18,19,22) -124.6459 -DE/DX = 0.0 ! ! D82 D(7,18,19,23) 108.2306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C9H12O2|JJR115|22-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EN DO transition state unfrozen optimisation PM6 ex 2 jjr115||0,1|C,-0.67 98398343,0.6941582935,1.4210612331|C,-1.0030684667,1.3590540611,0.2459 435234|C,-1.0152837256,-1.3541844122,0.2212333043|C,-0.686280131,-0.71 37141306,1.4082890942|C,0.6728826004,0.7045287019,-0.9169637414|H,0.38 90629356,1.4272781025,-1.6578347035|C,0.666381266,-0.6947526266,-0.929 4564666|H,0.3763547245,-1.401350172,-1.6834232528|H,-0.8605745491,-2.4 274282446,0.1180977819|H,-0.8383699623,2.4324771719,0.1621095511|C,-2. 0540762718,-0.7556975921,-0.6970028292|H,-1.9366051254,-1.132460798,-1 .7298663757|H,-3.0492628372,-1.1199933159,-0.3625671762|C,-2.047209219 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:52:11 2018.