Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_REACTANTSOPTPM6_EXO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------- EX2_REACTANTSOPTPM6_EXO ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30646 0.03696 -1.21428 C -4.35749 0.07609 -2.23332 C -3.9346 1.35 -2.14372 H -1.40345 -0.22297 -1.7799 H -5.21917 -0.43292 -2.60707 H -4.30818 2.31384 -2.41449 H -2.24957 -0.06335 -0.11212 O -2.67301 1.41062 -1.53256 O -3.40502 -0.79908 -1.68623 C -5.47799 2.43958 -1.03166 H -5.19443 3.48766 -1.08226 C -6.30298 1.87487 -1.92712 H -6.72942 2.43233 -2.75756 C -6.66447 0.45975 -1.82178 H -7.46092 0.1043 -2.4705 C -6.02949 -0.34516 -0.95524 H -6.27027 -1.40113 -0.85952 C -4.91092 0.14506 -0.08408 H -4.93701 -0.36574 0.89783 H -3.94531 -0.1612 -0.55545 C -4.91737 1.67052 0.12959 H -3.87801 2.0113 0.34587 H -5.51705 1.92032 1.03117 Add virtual bond connecting atoms H20 and O9 Dist= 2.66D+00. The following ModRedundant input section has been read: B 2 16 F B 3 10 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0968 estimate D2E/DX2 ! ! R2 R(1,7) 1.1082 estimate D2E/DX2 ! ! R3 R(1,8) 1.4569 estimate D2E/DX2 ! ! R4 R(1,9) 1.459 estimate D2E/DX2 ! ! R5 R(2,3) 1.3453 estimate D2E/DX2 ! ! R6 R(2,5) 1.0683 estimate D2E/DX2 ! ! R7 R(2,9) 1.4044 estimate D2E/DX2 ! ! R8 R(2,16) 2.1463 Frozen ! ! R9 R(3,6) 1.0686 estimate D2E/DX2 ! ! R10 R(3,8) 1.4031 estimate D2E/DX2 ! ! R11 R(3,10) 2.1922 Frozen ! ! R12 R(9,20) 1.4062 estimate D2E/DX2 ! ! R13 R(10,11) 1.0869 estimate D2E/DX2 ! ! R14 R(10,12) 1.3421 estimate D2E/DX2 ! ! R15 R(10,21) 1.5014 estimate D2E/DX2 ! ! R16 R(12,13) 1.0873 estimate D2E/DX2 ! ! R17 R(12,14) 1.4644 estimate D2E/DX2 ! ! R18 R(14,15) 1.087 estimate D2E/DX2 ! ! R19 R(14,16) 1.3424 estimate D2E/DX2 ! ! R20 R(16,17) 1.0873 estimate D2E/DX2 ! ! R21 R(16,18) 1.5001 estimate D2E/DX2 ! ! R22 R(18,19) 1.1071 estimate D2E/DX2 ! ! R23 R(18,20) 1.1173 estimate D2E/DX2 ! ! R24 R(18,21) 1.5404 estimate D2E/DX2 ! ! R25 R(21,22) 1.115 estimate D2E/DX2 ! ! R26 R(21,23) 1.1112 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.6921 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.5382 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.5003 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.3936 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.9695 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.271 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.7239 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.5459 estimate D2E/DX2 ! ! A9 A(5,2,9) 112.7301 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6661 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.6445 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.6894 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2982 estimate D2E/DX2 ! ! A14 A(1,9,2) 106.2353 estimate D2E/DX2 ! ! A15 A(1,9,20) 76.6577 estimate D2E/DX2 ! ! A16 A(2,9,20) 76.7035 estimate D2E/DX2 ! ! A17 A(11,10,12) 122.3447 estimate D2E/DX2 ! ! A18 A(11,10,21) 115.6267 estimate D2E/DX2 ! ! A19 A(12,10,21) 122.0068 estimate D2E/DX2 ! ! A20 A(10,12,13) 122.3387 estimate D2E/DX2 ! ! A21 A(10,12,14) 120.6873 estimate D2E/DX2 ! ! A22 A(13,12,14) 116.9737 estimate D2E/DX2 ! ! A23 A(12,14,15) 116.9981 estimate D2E/DX2 ! ! A24 A(12,14,16) 120.6054 estimate D2E/DX2 ! ! A25 A(15,14,16) 122.3964 estimate D2E/DX2 ! ! A26 A(14,16,17) 122.3044 estimate D2E/DX2 ! ! A27 A(14,16,18) 122.1159 estimate D2E/DX2 ! ! A28 A(17,16,18) 115.5544 estimate D2E/DX2 ! ! A29 A(16,18,19) 110.2854 estimate D2E/DX2 ! ! A30 A(16,18,20) 108.0495 estimate D2E/DX2 ! ! A31 A(16,18,21) 113.6435 estimate D2E/DX2 ! ! A32 A(19,18,20) 105.5491 estimate D2E/DX2 ! ! A33 A(19,18,21) 109.499 estimate D2E/DX2 ! ! A34 A(20,18,21) 109.4868 estimate D2E/DX2 ! ! A35 A(9,20,18) 142.714 estimate D2E/DX2 ! ! A36 A(10,21,18) 113.6753 estimate D2E/DX2 ! ! A37 A(10,21,22) 109.9705 estimate D2E/DX2 ! ! A38 A(10,21,23) 108.1113 estimate D2E/DX2 ! ! A39 A(18,21,22) 109.0071 estimate D2E/DX2 ! ! A40 A(18,21,23) 109.7197 estimate D2E/DX2 ! ! A41 A(22,21,23) 106.0789 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 117.2157 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -115.1371 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 0.6954 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -117.2187 estimate D2E/DX2 ! ! D5 D(4,1,9,20) 171.1573 estimate D2E/DX2 ! ! D6 D(7,1,9,2) 115.4454 estimate D2E/DX2 ! ! D7 D(7,1,9,20) 43.8214 estimate D2E/DX2 ! ! D8 D(8,1,9,2) -0.673 estimate D2E/DX2 ! ! D9 D(8,1,9,20) -72.297 estimate D2E/DX2 ! ! D10 D(5,2,3,6) -0.0156 estimate D2E/DX2 ! ! D11 D(5,2,3,8) 179.9517 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -179.9278 estimate D2E/DX2 ! ! D13 D(9,2,3,8) 0.0395 estimate D2E/DX2 ! ! D14 D(3,2,9,1) 0.4073 estimate D2E/DX2 ! ! D15 D(3,2,9,20) 71.9987 estimate D2E/DX2 ! ! D16 D(5,2,9,1) -179.5275 estimate D2E/DX2 ! ! D17 D(5,2,9,20) -107.936 estimate D2E/DX2 ! ! D18 D(2,3,8,1) -0.4698 estimate D2E/DX2 ! ! D19 D(6,3,8,1) 179.5059 estimate D2E/DX2 ! ! D20 D(1,9,20,18) 156.5603 estimate D2E/DX2 ! ! D21 D(2,9,20,18) 45.9933 estimate D2E/DX2 ! ! D22 D(11,10,12,13) 0.3977 estimate D2E/DX2 ! ! D23 D(11,10,12,14) -179.7999 estimate D2E/DX2 ! ! D24 D(21,10,12,13) 178.623 estimate D2E/DX2 ! ! D25 D(21,10,12,14) -1.5746 estimate D2E/DX2 ! ! D26 D(11,10,21,18) -159.548 estimate D2E/DX2 ! ! D27 D(11,10,21,22) -37.021 estimate D2E/DX2 ! ! D28 D(11,10,21,23) 78.3764 estimate D2E/DX2 ! ! D29 D(12,10,21,18) 22.1149 estimate D2E/DX2 ! ! D30 D(12,10,21,22) 144.6419 estimate D2E/DX2 ! ! D31 D(12,10,21,23) -99.9607 estimate D2E/DX2 ! ! D32 D(10,12,14,15) 169.9473 estimate D2E/DX2 ! ! D33 D(10,12,14,16) -9.9718 estimate D2E/DX2 ! ! D34 D(13,12,14,15) -10.2401 estimate D2E/DX2 ! ! D35 D(13,12,14,16) 169.8409 estimate D2E/DX2 ! ! D36 D(12,14,16,17) -179.5322 estimate D2E/DX2 ! ! D37 D(12,14,16,18) -1.4441 estimate D2E/DX2 ! ! D38 D(15,14,16,17) 0.5532 estimate D2E/DX2 ! ! D39 D(15,14,16,18) 178.6413 estimate D2E/DX2 ! ! D40 D(14,16,18,19) 145.3698 estimate D2E/DX2 ! ! D41 D(14,16,18,20) -99.7305 estimate D2E/DX2 ! ! D42 D(14,16,18,21) 21.983 estimate D2E/DX2 ! ! D43 D(17,16,18,19) -36.4214 estimate D2E/DX2 ! ! D44 D(17,16,18,20) 78.4783 estimate D2E/DX2 ! ! D45 D(17,16,18,21) -159.8082 estimate D2E/DX2 ! ! D46 D(16,18,20,9) 2.9141 estimate D2E/DX2 ! ! D47 D(19,18,20,9) 120.8944 estimate D2E/DX2 ! ! D48 D(21,18,20,9) -121.3318 estimate D2E/DX2 ! ! D49 D(16,18,21,10) -30.7215 estimate D2E/DX2 ! ! D50 D(16,18,21,22) -153.7778 estimate D2E/DX2 ! ! D51 D(16,18,21,23) 90.4591 estimate D2E/DX2 ! ! D52 D(19,18,21,10) -154.5366 estimate D2E/DX2 ! ! D53 D(19,18,21,22) 82.4071 estimate D2E/DX2 ! ! D54 D(19,18,21,23) -33.356 estimate D2E/DX2 ! ! D55 D(20,18,21,10) 90.1891 estimate D2E/DX2 ! ! D56 D(20,18,21,22) -32.8672 estimate D2E/DX2 ! ! D57 D(20,18,21,23) -148.6304 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 134 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306457 0.036964 -1.214277 2 6 0 -4.357494 0.076086 -2.233324 3 6 0 -3.934599 1.350001 -2.143718 4 1 0 -1.403449 -0.222974 -1.779896 5 1 0 -5.219172 -0.432925 -2.607065 6 1 0 -4.308177 2.313843 -2.414490 7 1 0 -2.249574 -0.063348 -0.112117 8 8 0 -2.673007 1.410618 -1.532564 9 8 0 -3.405021 -0.799085 -1.686233 10 6 0 -5.477990 2.439583 -1.031664 11 1 0 -5.194433 3.487662 -1.082258 12 6 0 -6.302982 1.874873 -1.927118 13 1 0 -6.729420 2.432333 -2.757561 14 6 0 -6.664471 0.459754 -1.821779 15 1 0 -7.460919 0.104302 -2.470502 16 6 0 -6.029488 -0.345160 -0.955241 17 1 0 -6.270274 -1.401128 -0.859521 18 6 0 -4.910915 0.145060 -0.084076 19 1 0 -4.937005 -0.365741 0.897832 20 1 0 -3.945305 -0.161197 -0.555445 21 6 0 -4.917371 1.670516 0.129586 22 1 0 -3.878009 2.011304 0.345866 23 1 0 -5.517047 1.920316 1.031165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290576 0.000000 3 C 2.288837 1.345261 0.000000 4 H 1.096775 3.003566 3.002222 0.000000 5 H 3.262601 1.068300 2.245805 3.909991 0.000000 6 H 3.260610 2.245620 1.068583 3.908401 2.900298 7 H 1.108176 2.993707 2.994039 1.876937 3.896135 8 O 1.456912 2.260428 1.403139 2.083644 3.322072 9 O 1.458960 1.404434 2.260158 2.084938 2.067159 10 C 3.983033 2.878475 2.192239 4.924525 3.286362 11 H 4.501684 3.696522 2.698792 5.350428 4.206739 12 C 4.456262 2.667269 2.435497 5.331797 2.638731 13 H 5.261381 3.384193 3.059293 6.030958 3.242407 14 C 4.420418 2.374598 2.889357 5.305302 1.871480 15 H 5.305763 3.112604 3.754129 6.105488 2.309262 16 C 3.751544 2.146278 2.945269 4.700555 1.841966 17 H 4.231525 2.779969 3.830568 5.091279 2.257464 18 C 2.841169 2.220428 2.578217 3.913256 2.606638 19 H 3.397493 3.214838 3.633127 4.435834 3.516879 20 H 1.777400 1.743984 2.192360 2.822079 2.430168 21 C 3.360258 2.904998 2.497295 4.424825 3.464795 22 H 2.966790 3.259938 2.576539 3.954025 4.061130 23 H 4.347058 3.924619 3.592949 5.423785 4.343177 6 7 8 9 10 6 H 0.000000 7 H 3.897410 0.000000 8 O 2.065767 2.090344 0.000000 9 O 3.322103 2.086674 2.332862 0.000000 10 C 1.815622 4.187231 3.029456 3.900594 0.000000 11 H 1.984476 4.714133 3.297648 4.684334 1.086938 12 C 2.099875 4.845725 3.680751 3.950475 1.342143 13 H 2.448297 5.770253 4.358786 4.758302 2.131865 14 C 3.056317 4.763182 4.113341 3.496722 2.439619 15 H 3.850324 5.722605 5.050772 4.228652 3.384642 16 C 3.487494 3.883044 3.831713 2.761924 2.839856 17 H 4.479817 4.302825 4.615109 3.042299 3.925355 18 C 3.240022 2.669637 2.950930 2.392913 2.546435 19 H 4.306631 2.886820 3.766692 3.035153 3.447530 20 H 3.116656 1.755454 2.245909 1.406233 3.056136 21 C 2.693940 3.190901 2.804900 3.418089 1.501419 22 H 2.810007 2.676889 2.311137 3.500205 2.154287 23 H 3.672706 3.989787 3.862780 4.386348 2.127540 11 12 13 14 15 11 H 0.000000 12 C 2.131609 0.000000 13 H 2.505303 1.087312 0.000000 14 C 3.446176 1.464354 2.184256 0.000000 15 H 4.302477 2.184263 2.457076 1.086976 0.000000 16 C 3.924790 2.438830 3.384188 1.342378 2.132376 17 H 5.010720 3.445724 4.302185 2.131716 2.505836 18 C 3.499963 2.885638 3.960568 2.488695 3.492737 19 H 4.340016 3.855721 4.940027 3.325938 4.235181 20 H 3.892560 3.403779 4.396249 3.063176 4.012166 21 C 2.201670 2.488315 3.492779 2.885503 3.960192 22 H 2.439701 3.326494 4.235454 3.856211 4.940226 23 H 2.650889 3.061241 4.010792 3.404279 4.397524 16 17 18 19 20 16 C 0.000000 17 H 1.087294 0.000000 18 C 1.500150 2.199970 0.000000 19 H 2.151237 2.436785 1.107132 0.000000 20 H 2.130140 2.652428 1.117311 1.771248 0.000000 21 C 2.544917 3.499096 1.540360 2.176449 2.183885 22 H 3.445963 4.338269 2.175916 2.660166 2.353009 23 H 3.056270 3.895386 2.182359 2.362262 3.052933 21 22 23 21 C 0.000000 22 H 1.114983 0.000000 23 H 1.111241 1.778865 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 -2.373443 -0.001132 0.119790 2 6 0 -0.419296 0.663037 -0.873651 3 6 0 -0.450088 -0.681139 -0.918031 4 1 0 -3.323152 0.038647 -0.427371 5 1 0 0.249246 1.436379 -1.183908 6 1 0 0.183639 -1.461577 -1.280215 7 1 0 -2.437035 -0.032489 1.225695 8 8 0 -1.627643 -1.168644 -0.331089 9 8 0 -1.575661 1.162310 -0.252377 10 6 0 1.364194 -1.377391 0.096624 11 1 0 1.398146 -2.452038 -0.062798 12 6 0 1.971880 -0.509666 -0.727463 13 1 0 2.527293 -0.832223 -1.604800 14 6 0 1.906277 0.931378 -0.475629 15 1 0 2.552266 1.567082 -1.075709 16 6 0 1.079848 1.424716 0.460111 17 1 0 1.003515 2.489855 0.664715 18 6 0 0.169233 0.544447 1.264074 19 1 0 0.062934 0.939772 2.292743 20 1 0 -0.852146 0.600562 0.814607 21 6 0 0.624715 -0.925858 1.322816 22 1 0 -0.265725 -1.575410 1.491293 23 1 0 1.287528 -1.078235 2.201631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266517 1.2102176 1.0637390 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.485156322517 -0.002140112667 0.226370950616 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 -0.792353802589 1.252958407798 -1.650962003388 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 -0.850542468460 -1.287165904177 -1.734827565272 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 H4 Shell 4 S 6 bf 13 - 13 -6.279847128704 0.073032854915 -0.807613515674 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 H5 Shell 5 S 6 bf 14 - 14 0.471006510553 2.714363381101 -2.237262564172 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 H6 Shell 6 S 6 bf 15 - 15 0.347026783322 -2.761980775552 -2.419254895214 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 H7 Shell 7 S 6 bf 16 - 16 -4.605328094377 -0.061395038072 2.316228527712 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 O8 Shell 8 SP 6 bf 17 - 20 -3.075800428308 -2.208417228102 -0.625667226745 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 O9 Shell 9 SP 6 bf 21 - 24 -2.977567442582 2.196447867340 -0.476924289041 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 C10 Shell 10 SP 6 bf 25 - 28 2.577953119135 -2.602892458037 0.182592497196 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 H11 Shell 11 S 6 bf 29 - 29 2.642113118468 -4.633680714626 -0.118670988212 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 C12 Shell 12 SP 6 bf 30 - 33 3.726312437575 -0.963130029083 -1.374705547309 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 H13 Shell 13 S 6 bf 34 - 34 4.775890756223 -1.572672963697 -3.032632576596 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 3.602341649843 1.760048807184 -0.898808188352 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 4.823083686055 2.961354968506 -2.032795172840 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 C16 Shell 16 SP 6 bf 40 - 43 2.040616984946 2.692323875522 0.869484718067 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 H17 Shell 17 S 6 bf 44 - 44 1.896369344102 4.705143224838 1.256130019648 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 C18 Shell 18 SP 6 bf 45 - 48 0.319804253486 1.028855210731 2.388753372865 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 H19 Shell 19 S 6 bf 49 - 49 0.118928865595 1.775911868381 4.332656259140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -1.610322660340 1.134898451993 1.539384278085 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 C21 Shell 21 SP 6 bf 51 - 54 1.180539880886 -1.749617389176 2.499759728699 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 H22 Shell 22 S 6 bf 55 - 55 -0.502147995184 -2.977094180117 2.818135558586 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 2.433075387576 -2.037568640150 4.160479417105 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 392.9154282948 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=911121. 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) = 0.145891428246 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.23669 -1.11405 -1.08196 -0.98531 -0.96727 Alpha occ. eigenvalues -- -0.94494 -0.88276 -0.80268 -0.79896 -0.77012 Alpha occ. eigenvalues -- -0.68520 -0.65864 -0.64013 -0.59151 -0.58203 Alpha occ. eigenvalues -- -0.57651 -0.54677 -0.53673 -0.51759 -0.50354 Alpha occ. eigenvalues -- -0.50226 -0.49579 -0.48537 -0.44993 -0.42997 Alpha occ. eigenvalues -- -0.41766 -0.39693 -0.38432 -0.31683 -0.30853 Alpha virt. eigenvalues -- 0.01246 0.03457 0.04954 0.07098 0.07526 Alpha virt. eigenvalues -- 0.10167 0.14738 0.15239 0.15437 0.16738 Alpha virt. eigenvalues -- 0.17003 0.17629 0.17808 0.17915 0.20220 Alpha virt. eigenvalues -- 0.20638 0.20831 0.21091 0.21374 0.21447 Alpha virt. eigenvalues -- 0.22501 0.22729 0.22861 0.23444 0.23856 Alpha virt. eigenvalues -- 0.24864 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.23669 -1.11405 -1.08196 -0.98531 -0.96727 1 1 C 1S 0.28146 -0.22534 0.02550 0.05078 0.30017 2 1PX 0.16486 -0.07072 0.01382 -0.00061 -0.03800 3 1PY 0.02874 0.01078 -0.23041 0.10776 -0.03852 4 1PZ -0.05108 0.05428 -0.03003 0.00651 0.07364 5 2 C 1S 0.34268 0.11715 -0.09189 -0.14354 -0.32641 6 1PX -0.11080 0.16662 0.09732 -0.08741 0.04762 7 1PY -0.05707 -0.00526 -0.14503 -0.07021 0.07720 8 1PZ 0.11745 -0.00736 -0.07058 0.00237 0.05385 9 3 C 1S 0.28575 0.07958 0.24166 0.05393 -0.34720 10 1PX -0.08529 0.17404 -0.12240 0.08064 -0.00809 11 1PY 0.09545 0.02695 -0.10750 -0.08011 -0.06838 12 1PZ 0.08965 -0.02042 0.06922 -0.00271 0.05017 13 4 H 1S 0.07548 -0.08244 0.00967 0.02271 0.12888 14 5 H 1S 0.11045 0.13126 -0.05232 -0.16050 -0.11374 15 6 H 1S 0.07933 0.10313 0.11429 0.11641 -0.15708 16 7 H 1S 0.10540 -0.06790 -0.00124 0.02473 0.17879 17 8 O 1S 0.31211 -0.30688 0.64690 -0.16303 0.04427 18 1PX 0.06478 0.03560 0.08573 0.03973 -0.17759 19 1PY 0.17423 -0.11019 0.11042 -0.02800 0.03514 20 1PZ -0.00398 -0.00335 -0.03736 -0.00264 0.13320 21 9 O 1S 0.46054 -0.24387 -0.53625 0.18675 -0.12237 22 1PX 0.09697 0.06095 -0.05555 -0.09991 -0.14532 23 1PY -0.20464 0.09879 0.05993 -0.04391 -0.01700 24 1PZ 0.00549 0.00094 0.00252 0.03045 0.15457 25 10 C 1S 0.10440 0.31504 0.13446 0.43966 -0.00587 26 1PX -0.02904 -0.00615 -0.01757 -0.01125 -0.03708 27 1PY 0.04180 0.10411 0.01457 0.00539 0.00561 28 1PZ -0.00183 -0.02782 -0.01804 -0.00873 0.14285 29 11 H 1S 0.03194 0.10204 0.05828 0.20145 -0.01668 30 12 C 1S 0.08708 0.32771 0.09166 0.19773 -0.13611 31 1PX -0.04092 -0.08489 -0.02841 -0.05575 0.02005 32 1PY 0.01044 0.02441 -0.03070 -0.19586 0.01697 33 1PZ 0.02623 0.07689 0.01875 0.06101 0.04187 34 13 H 1S 0.02209 0.10121 0.03314 0.08059 -0.07574 35 14 C 1S 0.10209 0.33171 0.00375 -0.29456 -0.02568 36 1PX -0.05315 -0.09256 0.01227 0.09488 -0.01597 37 1PY -0.01371 -0.05388 -0.03437 -0.14043 0.04064 38 1PZ 0.02318 0.05302 -0.00770 -0.06905 0.07503 39 15 H 1S 0.02585 0.10138 -0.00185 -0.12751 -0.02462 40 16 C 1S 0.15172 0.31341 -0.05380 -0.40216 0.16963 41 1PX -0.04446 0.01615 0.02668 -0.02880 -0.04082 42 1PY -0.05243 -0.09290 -0.00868 -0.01103 -0.03969 43 1PZ -0.01804 -0.06562 0.00049 0.09107 0.09660 44 17 H 1S 0.04867 0.09749 -0.02958 -0.17947 0.07035 45 18 C 1S 0.21521 0.21065 -0.04959 -0.07301 0.37271 46 1PX -0.03824 0.08175 0.02657 -0.03479 0.02467 47 1PY -0.00954 -0.01575 -0.04274 -0.14163 -0.03869 48 1PZ -0.07539 -0.06299 0.01521 0.06250 0.03981 49 19 H 1S 0.06666 0.06479 -0.02262 -0.02747 0.18014 50 20 H 1S 0.23081 0.03212 -0.08373 -0.01783 0.14704 51 21 C 1S 0.12823 0.22945 0.07172 0.28299 0.32532 52 1PX -0.02246 0.03562 0.00744 0.04349 -0.02498 53 1PY 0.03975 0.03715 -0.02455 -0.08070 0.07320 54 1PZ -0.04026 -0.07514 -0.03477 -0.07015 0.04459 55 22 H 1S 0.06107 0.07234 0.04180 0.12745 0.14008 56 23 H 1S 0.03702 0.08456 0.02363 0.11756 0.15198 6 7 8 9 10 O O O O O Eigenvalues -- -0.94494 -0.88276 -0.80268 -0.79896 -0.77012 1 1 C 1S 0.34074 0.40684 0.07788 -0.04102 0.08642 2 1PX -0.03879 -0.09642 -0.04677 0.01981 -0.06809 3 1PY 0.01381 0.00476 -0.11090 -0.27368 -0.03657 4 1PZ -0.02238 0.06834 -0.07748 0.02370 -0.02722 5 2 C 1S -0.20070 0.23333 0.23120 0.24932 0.02661 6 1PX 0.00691 0.11833 -0.01510 -0.01689 0.02922 7 1PY 0.06316 -0.23554 0.08363 0.20946 0.09899 8 1PZ -0.02792 -0.07403 -0.08360 0.04431 -0.00719 9 3 C 1S -0.21337 0.24994 -0.09650 -0.31022 -0.02723 10 1PX 0.01428 0.13079 -0.00623 0.02129 0.05880 11 1PY -0.04914 0.21978 0.16579 0.19493 -0.05730 12 1PZ -0.02689 -0.06704 -0.01458 0.02062 -0.02781 13 4 H 1S 0.17253 0.20828 0.07690 -0.04026 0.08160 14 5 H 1S -0.03504 0.05989 0.16286 0.15362 0.07405 15 6 H 1S -0.04975 0.08250 -0.12107 -0.20067 0.06954 16 7 H 1S 0.13026 0.22157 -0.01219 0.00225 0.02000 17 8 O 1S 0.06718 -0.37517 -0.00437 0.11996 0.03215 18 1PX -0.18129 -0.08872 -0.16857 -0.30242 -0.08825 19 1PY 0.05881 0.16167 0.06730 0.04460 -0.01198 20 1PZ 0.06827 0.05616 0.06672 0.17686 0.01271 21 9 O 1S 0.13419 -0.39198 -0.01000 -0.12316 0.02791 22 1PX -0.19563 -0.09772 0.07733 0.35858 0.00097 23 1PY -0.05827 -0.16826 -0.00810 0.06452 0.03691 24 1PZ 0.04240 0.06856 -0.20124 -0.11503 -0.04710 25 10 C 1S 0.12346 -0.08693 0.04466 0.09569 0.33848 26 1PX 0.12885 -0.02344 -0.10576 0.13405 -0.00571 27 1PY 0.06494 -0.00302 -0.04262 0.04574 -0.16261 28 1PZ -0.13418 -0.05271 0.25154 -0.09152 -0.03118 29 11 H 1S 0.03604 -0.03647 0.02253 0.02424 0.25297 30 12 C 1S 0.39684 -0.05433 -0.19749 0.22152 -0.21904 31 1PX 0.01627 -0.02922 -0.00255 0.02242 -0.12159 32 1PY 0.04925 -0.01070 0.11471 -0.11196 -0.28419 33 1PZ 0.01595 -0.04249 0.04789 -0.00294 0.12307 34 13 H 1S 0.17347 -0.01492 -0.13047 0.12668 -0.14864 35 14 C 1S 0.35551 -0.11178 0.15810 -0.19941 -0.24183 36 1PX 0.03068 -0.01632 -0.00939 0.00641 -0.17010 37 1PY -0.07423 -0.01576 0.10541 -0.15127 0.20028 38 1PZ -0.01955 -0.04090 -0.01700 -0.08054 0.18727 39 15 H 1S 0.15711 -0.05057 0.10727 -0.11320 -0.16463 40 16 C 1S 0.05295 -0.10269 -0.08920 -0.16837 0.32903 41 1PX 0.14642 -0.05202 0.14886 -0.16524 -0.04602 42 1PY -0.00040 -0.00411 0.01844 -0.03775 0.14989 43 1PZ -0.11971 0.00226 -0.19150 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0.00000 0.00000 1.12605 49 19 H 1S 0.00000 0.00000 0.00000 0.86300 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.76325 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.08289 52 1PX 0.00000 1.10071 53 1PY 0.00000 0.00000 1.01828 54 1PZ 0.00000 0.00000 0.00000 1.04033 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85397 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86331 Gross orbital populations: 1 1 1 C 1S 1.12954 2 1PX 0.93628 3 1PY 0.70110 4 1PZ 1.05279 5 2 C 1S 1.13440 6 1PX 0.87014 7 1PY 1.00028 8 1PZ 1.03980 9 3 C 1S 1.13282 10 1PX 0.85728 11 1PY 0.98675 12 1PZ 1.03959 13 4 H 1S 0.86134 14 5 H 1S 0.77254 15 6 H 1S 0.78804 16 7 H 1S 0.86548 17 8 O 1S 1.85807 18 1PX 1.39484 19 1PY 1.38745 20 1PZ 1.77224 21 9 O 1S 1.85969 22 1PX 1.39803 23 1PY 1.40534 24 1PZ 1.74336 25 10 C 1S 1.11562 26 1PX 0.95962 27 1PY 1.04896 28 1PZ 0.98081 29 11 H 1S 0.86469 30 12 C 1S 1.10116 31 1PX 1.05854 32 1PY 0.98473 33 1PZ 1.06108 34 13 H 1S 0.85597 35 14 C 1S 1.10181 36 1PX 1.06683 37 1PY 1.01214 38 1PZ 1.06281 39 15 H 1S 0.85153 40 16 C 1S 1.11482 41 1PX 0.94494 42 1PY 1.04731 43 1PZ 0.93898 44 17 H 1S 0.86723 45 18 C 1S 1.10767 46 1PX 1.16218 47 1PY 0.99159 48 1PZ 1.12605 49 19 H 1S 0.86300 50 20 H 1S 0.76325 51 21 C 1S 1.08289 52 1PX 1.10071 53 1PY 1.01828 54 1PZ 1.04033 55 22 H 1S 0.85397 56 23 H 1S 0.86331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.819716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.044625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.016442 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861339 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.772545 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.788036 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865476 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.412606 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.406417 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.105001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864687 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205519 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855968 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.243599 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851535 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.046044 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867229 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.387487 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862995 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.763255 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.242202 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.853970 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.863308 Mulliken charges: 1 1 C 0.180284 2 C -0.044625 3 C -0.016442 4 H 0.138661 5 H 0.227455 6 H 0.211964 7 H 0.134524 8 O -0.412606 9 O -0.406417 10 C -0.105001 11 H 0.135313 12 C -0.205519 13 H 0.144032 14 C -0.243599 15 H 0.148465 16 C -0.046044 17 H 0.132771 18 C -0.387487 19 H 0.137005 20 H 0.236745 21 C -0.242202 22 H 0.146030 23 H 0.136692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.453469 2 C 0.182830 3 C 0.195522 8 O -0.412606 9 O -0.406417 10 C 0.030313 12 C -0.061486 14 C -0.095134 16 C 0.086727 18 C -0.013737 21 C 0.040520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2559 Y= -0.0908 Z= 0.5421 Tot= 0.6063 N-N= 3.929154282948D+02 E-N=-7.084862173467D+02 KE=-3.783083257167D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.236689 -1.141737 2 O -1.114052 -1.093395 3 O -1.081964 -0.903006 4 O -0.985314 -0.999769 5 O -0.967273 -0.976249 6 O -0.944945 -0.949438 7 O -0.882757 -0.809485 8 O -0.802676 -0.819963 9 O -0.798956 -0.733376 10 O -0.770122 -0.795039 11 O -0.685204 -0.655354 12 O -0.658643 -0.621902 13 O -0.640129 -0.647626 14 O -0.591509 -0.626650 15 O -0.582035 -0.486862 16 O -0.576509 -0.536327 17 O -0.546775 -0.564002 18 O -0.536726 -0.506700 19 O -0.517587 -0.539288 20 O -0.503540 -0.465595 21 O -0.502262 -0.432880 22 O -0.495792 -0.340490 23 O -0.485373 -0.519219 24 O -0.449935 -0.419334 25 O -0.429970 -0.453120 26 O -0.417660 -0.449296 27 O -0.396934 -0.409529 28 O -0.384323 -0.355950 29 O -0.316826 -0.372030 30 O -0.308532 -0.291807 31 V 0.012463 -0.302356 32 V 0.034572 -0.271446 33 V 0.049537 -0.187788 34 V 0.070982 -0.153713 35 V 0.075260 -0.259161 36 V 0.101668 -0.137542 37 V 0.147384 -0.225362 38 V 0.152389 -0.228341 39 V 0.154365 -0.110168 40 V 0.167382 -0.272219 41 V 0.170032 -0.222941 42 V 0.176295 -0.213874 43 V 0.178082 -0.248006 44 V 0.179147 -0.222264 45 V 0.202202 -0.218978 46 V 0.206383 -0.270866 47 V 0.208314 -0.261032 48 V 0.210906 -0.243784 49 V 0.213740 -0.259899 50 V 0.214467 -0.259944 51 V 0.225015 -0.260515 52 V 0.227289 -0.247877 53 V 0.228608 -0.252424 54 V 0.234443 -0.205043 55 V 0.238557 -0.262687 56 V 0.248638 -0.265395 Total kinetic energy from orbitals=-3.783083257167D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039231623 0.006577132 -0.009553434 2 6 0.037904295 -0.001605543 -0.092496586 3 6 0.041428898 0.004169846 -0.039999413 4 1 0.000454910 0.000143580 0.000068267 5 1 0.022003160 -0.016828281 -0.037918818 6 1 0.026635963 0.006054954 -0.025097355 7 1 0.003948817 0.000231946 -0.003063724 8 8 0.011620403 -0.001992271 -0.000073739 9 8 0.046614957 -0.041867507 -0.054763469 10 6 -0.019994656 0.013122395 0.029868464 11 1 -0.001778693 0.003551564 0.002191281 12 6 -0.045871984 -0.003359382 -0.000325149 13 1 -0.001806198 0.000024105 0.000428465 14 6 -0.046209436 0.027595541 0.005535685 15 1 -0.001490494 0.000690107 0.000229682 16 6 -0.025012464 -0.007607236 0.042756859 17 1 -0.001196129 -0.001881496 0.001519907 18 6 -0.050820424 0.012501460 0.066246295 19 1 -0.001050367 0.000458285 0.000160597 20 1 -0.026255619 -0.002677685 0.093860950 21 6 -0.006363132 0.002502416 0.018690178 22 1 -0.002060396 0.000095278 0.001492184 23 1 0.000066967 0.000100792 0.000242871 ------------------------------------------------------------------- Cartesian Forces: Max 0.093860950 RMS 0.027389690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146295293 RMS 0.025620321 Search for a local minimum. Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00427 0.00894 0.01170 0.01315 0.01459 Eigenvalues --- 0.01673 0.01997 0.02023 0.02084 0.02275 Eigenvalues --- 0.02378 0.02589 0.02787 0.03937 0.04400 Eigenvalues --- 0.05153 0.05639 0.06207 0.07659 0.07980 Eigenvalues --- 0.08634 0.09591 0.10323 0.10849 0.11092 Eigenvalues --- 0.12488 0.15990 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16648 0.18126 0.20032 Eigenvalues --- 0.21255 0.21979 0.22751 0.27494 0.30596 Eigenvalues --- 0.31014 0.31732 0.32078 0.32469 0.32794 Eigenvalues --- 0.32906 0.34041 0.35033 0.35125 0.35127 Eigenvalues --- 0.35164 0.35169 0.35465 0.35923 0.37410 Eigenvalues --- 0.37446 0.42084 0.44226 0.53493 0.53718 Eigenvalues --- 0.555451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62251393D-01 EMin= 4.27380586D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.17365508 RMS(Int)= 0.01283140 Iteration 2 RMS(Cart)= 0.02869134 RMS(Int)= 0.00398745 Iteration 3 RMS(Cart)= 0.00134633 RMS(Int)= 0.00397808 Iteration 4 RMS(Cart)= 0.00006458 RMS(Int)= 0.00397808 Iteration 5 RMS(Cart)= 0.00000347 RMS(Int)= 0.00397808 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00397808 Iteration 1 RMS(Cart)= 0.00158191 RMS(Int)= 0.00026555 Iteration 2 RMS(Cart)= 0.00015131 RMS(Int)= 0.00027633 Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00027860 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00027886 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07260 0.00031 0.00000 0.00037 0.00037 2.07298 R2 2.09415 -0.00287 0.00000 -0.00360 -0.00359 2.09055 R3 2.75316 0.01636 0.00000 0.01760 0.01842 2.77158 R4 2.75703 0.02328 0.00000 0.02520 0.02605 2.78308 R5 2.54217 0.05732 0.00000 0.05137 0.05534 2.59751 R6 2.01879 0.00354 0.00000 0.00405 0.00405 2.02285 R7 2.65400 0.04782 0.00000 0.05185 0.05548 2.70947 R8 4.05588 0.14630 0.00000 0.00000 0.00000 4.05588 R9 2.01933 0.00251 0.00000 0.00288 0.00288 2.02221 R10 2.65155 0.02901 0.00000 0.02999 0.02961 2.68116 R11 4.14273 0.11683 0.00000 0.00000 0.00000 4.14273 R12 2.65739 0.11376 0.00000 0.21752 0.20651 2.86391 R13 2.05401 0.00286 0.00000 0.00342 0.00342 2.05744 R14 2.53628 0.01790 0.00000 0.01441 0.01391 2.55020 R15 2.83727 0.00318 0.00000 0.00347 0.00521 2.84248 R16 2.05472 0.00039 0.00000 0.00047 0.00047 2.05519 R17 2.76723 -0.02354 0.00000 -0.02871 -0.03060 2.73663 R18 2.05409 0.00073 0.00000 0.00087 0.00087 2.05496 R19 2.53673 0.02375 0.00000 0.01991 0.01803 2.55476 R20 2.05469 0.00223 0.00000 0.00267 0.00267 2.05736 R21 2.83487 -0.01327 0.00000 -0.01659 -0.01648 2.81839 R22 2.09218 -0.00004 0.00000 -0.00006 -0.00006 2.09212 R23 2.11141 0.02098 0.00000 0.01780 0.00809 2.11951 R24 2.91086 -0.01857 0.00000 -0.02855 -0.03276 2.87810 R25 2.10701 -0.00160 0.00000 -0.00204 -0.00204 2.10497 R26 2.09994 0.00018 0.00000 0.00023 0.00023 2.10017 A1 2.03666 -0.00260 0.00000 -0.00415 -0.00407 2.03259 A2 1.89435 -0.00435 0.00000 -0.00602 -0.00319 1.89115 A3 1.89369 0.00601 0.00000 0.00936 0.00812 1.90181 A4 1.89182 0.00998 0.00000 0.01640 0.01249 1.90432 A5 1.88442 0.00145 0.00000 0.00549 0.00579 1.89022 A6 1.85478 -0.01161 0.00000 -0.02339 -0.02123 1.83355 A7 2.38628 0.01921 0.00000 0.03016 0.02778 2.41406 A8 1.92939 -0.01206 0.00000 -0.00993 -0.00743 1.92196 A9 1.96751 -0.00713 0.00000 -0.02013 -0.02273 1.94479 A10 2.38527 0.02404 0.00000 0.04188 0.04083 2.42610 A11 1.93111 -0.01687 0.00000 -0.02414 -0.02644 1.90467 A12 1.96680 -0.00716 0.00000 -0.01770 -0.01826 1.94854 A13 1.85525 0.02664 0.00000 0.03865 0.03968 1.89494 A14 1.85416 0.01402 0.00000 0.01917 0.01524 1.86939 A15 1.33793 0.00385 0.00000 0.00972 0.00626 1.34419 A16 1.33873 0.04191 0.00000 0.09659 0.08597 1.42470 A17 2.13532 -0.01020 0.00000 -0.01748 -0.01916 2.11616 A18 2.01807 -0.01118 0.00000 -0.01936 -0.02108 1.99699 A19 2.12942 0.02089 0.00000 0.03519 0.03674 2.16616 A20 2.13521 0.00674 0.00000 0.01120 0.01131 2.14652 A21 2.10639 -0.01201 0.00000 -0.01964 -0.02029 2.08610 A22 2.04158 0.00525 0.00000 0.00835 0.00842 2.04999 A23 2.04200 0.00772 0.00000 0.01200 0.01321 2.05521 A24 2.10496 -0.01682 0.00000 -0.02661 -0.02986 2.07510 A25 2.13622 0.00911 0.00000 0.01465 0.01599 2.15221 A26 2.13461 -0.01179 0.00000 -0.02027 -0.02047 2.11414 A27 2.13132 0.02459 0.00000 0.04327 0.04235 2.17367 A28 2.01680 -0.01230 0.00000 -0.02131 -0.02174 1.99506 A29 1.92484 0.00863 0.00000 0.02520 0.02192 1.94677 A30 1.88582 -0.00126 0.00000 -0.01118 -0.01133 1.87449 A31 1.98345 -0.00130 0.00000 0.00129 0.00366 1.98711 A32 1.84218 0.00584 0.00000 0.02575 0.03311 1.87529 A33 1.91112 0.00369 0.00000 0.01652 0.02072 1.93183 A34 1.91091 -0.01541 0.00000 -0.05709 -0.07007 1.84084 A35 2.49083 0.03918 0.00000 0.04218 0.02574 2.51656 A36 1.98401 -0.01359 0.00000 -0.02706 -0.03311 1.95090 A37 1.91935 0.00682 0.00000 0.00633 0.00667 1.92602 A38 1.88690 0.00191 0.00000 0.01021 0.01343 1.90033 A39 1.90253 -0.00271 0.00000 -0.00804 -0.00725 1.89528 A40 1.91497 0.01079 0.00000 0.02348 0.02608 1.94105 A41 1.85143 -0.00237 0.00000 -0.00302 -0.00381 1.84762 D1 2.04580 -0.00887 0.00000 -0.02489 -0.02237 2.02343 D2 -2.00952 -0.00829 0.00000 -0.02304 -0.02114 -2.03067 D3 0.01214 -0.00768 0.00000 -0.02065 -0.01938 -0.00724 D4 -2.04585 0.01856 0.00000 0.04436 0.04021 -2.00564 D5 2.98726 -0.02407 0.00000 -0.05877 -0.05122 2.93604 D6 2.01490 0.01684 0.00000 0.03965 0.03592 2.05082 D7 0.76483 -0.02580 0.00000 -0.06348 -0.05552 0.70931 D8 -0.01175 0.01043 0.00000 0.02981 0.02944 0.01770 D9 -1.26182 -0.03220 0.00000 -0.07332 -0.06199 -1.32381 D10 -0.00027 -0.00058 0.00000 -0.00308 -0.00515 -0.00542 D11 3.14075 0.03107 0.00000 0.10291 0.10326 -3.03917 D12 -3.14033 -0.02695 0.00000 -0.08997 -0.09082 3.05204 D13 0.00069 0.00471 0.00000 0.01602 0.01759 0.01828 D14 0.00711 -0.00949 0.00000 -0.02865 -0.02976 -0.02265 D15 1.25662 0.00604 0.00000 0.01264 0.00472 1.26133 D16 -3.13335 -0.02912 0.00000 -0.09327 -0.09097 3.05887 D17 -1.88384 -0.01358 0.00000 -0.05199 -0.05649 -1.94033 D18 -0.00820 0.00208 0.00000 0.00354 0.00171 -0.00649 D19 3.13297 0.02564 0.00000 0.08239 0.07817 -3.07205 D20 2.73249 -0.03610 0.00000 -0.16433 -0.16442 2.56807 D21 0.80273 -0.03563 0.00000 -0.14874 -0.15139 0.65134 D22 0.00694 0.00514 0.00000 0.01785 0.01818 0.02512 D23 -3.13810 -0.00408 0.00000 -0.01506 -0.01577 3.12932 D24 3.11756 -0.01458 0.00000 -0.04960 -0.05077 3.06679 D25 -0.02748 -0.02380 0.00000 -0.08251 -0.08471 -0.11220 D26 -2.78464 0.00306 0.00000 0.00840 0.00955 -2.77509 D27 -0.64614 -0.00500 0.00000 -0.01654 -0.01785 -0.66399 D28 1.36793 -0.00311 0.00000 -0.01106 -0.01115 1.35678 D29 0.38598 0.02157 0.00000 0.07166 0.07433 0.46031 D30 2.52448 0.01350 0.00000 0.04672 0.04693 2.57140 D31 -1.74464 0.01539 0.00000 0.05220 0.05363 -1.69101 D32 2.96614 0.01052 0.00000 0.03641 0.03831 3.00445 D33 -0.17404 0.00003 0.00000 0.00010 -0.00091 -0.17496 D34 -0.17872 0.00179 0.00000 0.00522 0.00623 -0.17249 D35 2.96428 -0.00871 0.00000 -0.03110 -0.03299 2.93129 D36 -3.13343 0.00890 0.00000 0.02845 0.03376 -3.09967 D37 -0.02520 0.02720 0.00000 0.09171 0.09554 0.07034 D38 0.00966 -0.00217 0.00000 -0.00986 -0.00777 0.00188 D39 3.11788 0.01613 0.00000 0.05339 0.05401 -3.11130 D40 2.53718 -0.01377 0.00000 -0.04668 -0.04324 2.49395 D41 -1.74063 -0.00295 0.00000 -0.00888 0.00186 -1.73877 D42 0.38368 -0.02430 0.00000 -0.08868 -0.09131 0.29236 D43 -0.63567 0.00332 0.00000 0.01250 0.01471 -0.62096 D44 1.36970 0.01415 0.00000 0.05029 0.05981 1.42951 D45 -2.78918 -0.00720 0.00000 -0.02951 -0.03337 -2.82254 D46 0.05086 -0.02555 0.00000 -0.08785 -0.07982 -0.02896 D47 2.11000 -0.01315 0.00000 -0.05078 -0.04246 2.06755 D48 -2.11764 -0.01334 0.00000 -0.04592 -0.03656 -2.15420 D49 -0.53619 0.00915 0.00000 0.02354 0.02370 -0.51249 D50 -2.68393 0.01181 0.00000 0.04019 0.04258 -2.64135 D51 1.57881 0.01019 0.00000 0.03531 0.03678 1.61559 D52 -2.69717 -0.00401 0.00000 -0.02296 -0.02473 -2.72191 D53 1.43828 -0.00135 0.00000 -0.00631 -0.00585 1.43242 D54 -0.58217 -0.00297 0.00000 -0.01120 -0.01165 -0.59383 D55 1.57410 -0.00446 0.00000 -0.03116 -0.03592 1.53818 D56 -0.57364 -0.00181 0.00000 -0.01451 -0.01704 -0.59068 D57 -2.59409 -0.00343 0.00000 -0.01940 -0.02284 -2.61693 Item Value Threshold Converged? Maximum Force 0.103327 0.000450 NO RMS Force 0.019085 0.000300 NO Maximum Displacement 0.766598 0.001800 NO RMS Displacement 0.190857 0.001200 NO Predicted change in Energy=-8.792447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340401 0.211691 -1.222691 2 6 0 -4.371242 -0.143490 -2.325703 3 6 0 -4.137079 1.210800 -2.346679 4 1 0 -1.395228 0.039458 -1.752157 5 1 0 -5.079696 -0.838591 -2.726678 6 1 0 -4.561618 2.097419 -2.769528 7 1 0 -2.291295 0.223282 -0.117569 8 8 0 -2.907842 1.480308 -1.691426 9 8 0 -3.312358 -0.816418 -1.631666 10 6 0 -5.326164 2.404482 -0.944142 11 1 0 -4.961846 3.430293 -0.963088 12 6 0 -6.183972 1.948858 -1.881017 13 1 0 -6.537438 2.560636 -2.707806 14 6 0 -6.632874 0.573016 -1.828857 15 1 0 -7.420446 0.270936 -2.515152 16 6 0 -6.029498 -0.278870 -0.969838 17 1 0 -6.311378 -1.329620 -0.928042 18 6 0 -4.973620 0.112895 0.007916 19 1 0 -5.078546 -0.438468 0.962205 20 1 0 -3.983394 -0.169679 -0.436583 21 6 0 -4.892957 1.612867 0.259277 22 1 0 -3.845241 1.870745 0.535988 23 1 0 -5.518452 1.909111 1.128832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338184 0.000000 3 C 2.342994 1.374545 0.000000 4 H 1.096973 3.036294 3.040270 0.000000 5 H 3.296788 1.070446 2.287560 3.911006 0.000000 6 H 3.298861 2.292356 1.070107 3.911045 2.981677 7 H 1.106273 3.055578 3.057947 1.873127 3.963610 8 O 1.466659 2.276086 1.418807 2.089913 3.341555 9 O 1.472743 1.433791 2.302395 2.102957 2.079189 10 C 3.714930 3.051680 2.192239 4.658163 3.708868 11 H 4.159179 3.870072 2.742392 4.984090 4.620336 12 C 4.268979 2.803865 2.225162 5.156984 3.115194 13 H 5.033709 3.485786 2.777444 5.806197 3.698663 14 C 4.350094 2.423885 2.627528 5.265311 2.282778 15 H 5.242215 3.083064 3.419390 6.077745 2.599019 16 C 3.730150 2.146278 2.774177 4.710606 2.074101 17 H 4.269792 2.669174 3.632333 5.169340 2.234556 18 C 2.908264 2.423710 2.729343 3.988501 2.897340 19 H 3.562852 3.376037 3.815122 4.600326 3.710519 20 H 1.860869 1.928701 2.361738 2.910855 2.625615 21 C 3.267272 3.168454 2.742994 4.330773 3.867873 22 H 2.847798 3.538799 2.971610 3.819919 4.416941 23 H 4.302430 4.178884 3.804604 5.366253 4.754716 6 7 8 9 10 6 H 0.000000 7 H 3.962278 0.000000 8 O 2.068359 2.106483 0.000000 9 O 3.368357 2.101437 2.332843 0.000000 10 C 2.002711 3.827700 2.694590 3.860350 0.000000 11 H 2.280342 4.258130 2.924355 4.604603 1.088749 12 C 1.855682 4.608720 3.314893 3.994384 1.349506 13 H 2.030330 5.495660 3.920983 4.792047 2.145246 14 C 2.738388 4.679758 3.836396 3.604891 2.417537 15 H 3.402006 5.662055 4.743912 4.340423 3.377293 16 C 3.322695 3.866870 3.655152 2.847775 2.774116 17 H 4.265833 4.385139 4.479120 3.122913 3.861921 18 C 3.438354 2.687527 3.004167 2.512299 2.506407 19 H 4.541340 3.061469 3.928793 3.160765 3.431885 20 H 3.304044 1.766179 2.335358 1.515515 2.947363 21 C 3.085164 2.973484 2.786306 3.460547 1.504174 22 H 3.389840 2.357121 2.447965 3.493356 2.160739 23 H 4.018483 3.848386 3.866913 4.462702 2.139998 11 12 13 14 15 11 H 0.000000 12 C 2.128577 0.000000 13 H 2.506558 1.087561 0.000000 14 C 3.421393 1.448163 2.175384 0.000000 15 H 4.293618 2.178627 2.461615 1.087438 0.000000 16 C 3.859769 2.411821 3.367689 1.351919 2.150585 17 H 4.947651 3.416550 4.284012 2.129519 2.512116 18 C 3.456606 2.898928 3.976444 2.517652 3.518210 19 H 4.322925 3.873655 4.959029 3.350979 4.252030 20 H 3.767542 3.378925 4.374495 3.083791 4.040781 21 C 2.191338 2.521998 3.522239 2.910138 3.985779 22 H 2.434385 3.364177 4.271543 3.879110 4.964971 23 H 2.645740 3.082806 4.022762 3.431473 4.424909 16 17 18 19 20 16 C 0.000000 17 H 1.088706 0.000000 18 C 1.491429 2.178638 0.000000 19 H 2.159299 2.426327 1.107103 0.000000 20 H 2.117269 2.646981 1.121595 1.796723 0.000000 21 C 2.526087 3.475612 1.523025 2.176356 2.118725 22 H 3.414578 4.297390 2.154562 2.652389 2.264577 23 H 3.074548 3.917760 2.186249 2.394244 3.021307 21 22 23 21 C 0.000000 22 H 1.113903 0.000000 23 H 1.111364 1.775549 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 -2.289445 -0.248927 0.165007 2 6 0 -0.544953 0.926537 -0.855845 3 6 0 -0.334042 -0.406569 -1.116074 4 1 0 -3.268347 -0.307212 -0.326627 5 1 0 -0.120160 1.870945 -1.126953 6 1 0 0.327367 -1.022969 -1.688540 7 1 0 -2.269708 -0.460736 1.250634 8 8 0 -1.373203 -1.166731 -0.519993 9 8 0 -1.722518 1.092425 -0.054859 10 6 0 1.251865 -1.365901 0.054604 11 1 0 1.234651 -2.435927 -0.145703 12 6 0 1.864272 -0.506095 -0.786143 13 1 0 2.347651 -0.822151 -1.707687 14 6 0 1.851300 0.911655 -0.491197 15 1 0 2.460600 1.563758 -1.112515 16 6 0 1.056540 1.364553 0.504255 17 1 0 0.989102 2.427166 0.731379 18 6 0 0.238690 0.492950 1.396327 19 1 0 0.215352 0.880436 2.433143 20 1 0 -0.813339 0.508490 1.007779 21 6 0 0.656794 -0.971453 1.378554 22 1 0 -0.235825 -1.598395 1.604288 23 1 0 1.392303 -1.189459 2.182687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9168488 1.2261931 1.1220004 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 391.9269097687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998966 -0.041087 -0.009194 -0.017147 Ang= -5.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.919682317897E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0024 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 0.009630001 0.007486644 -0.018957887 2 6 0.036290146 0.008322147 -0.046754116 3 6 0.058667254 -0.035915025 -0.026206428 4 1 -0.001168943 -0.000042572 -0.000165758 5 1 0.012401221 -0.005074321 -0.014066180 6 1 0.027544866 -0.001335602 -0.030432349 7 1 0.001831412 0.000876541 -0.004148446 8 8 0.009274286 -0.004471000 -0.003324665 9 8 0.026480288 -0.008982266 -0.035598449 10 6 -0.014804785 0.021103473 0.033543822 11 1 0.000980041 0.002041379 0.000423962 12 6 -0.052074801 0.004585062 0.015918081 13 1 -0.002241309 0.002003389 0.000843792 14 6 -0.030423071 0.011095766 0.005521509 15 1 0.000528470 -0.000457124 0.001773425 16 6 -0.023834729 -0.008791149 0.020502894 17 1 -0.002325552 -0.002347407 0.001011437 18 6 -0.027831048 0.005692071 0.038120448 19 1 -0.000777402 0.000274014 -0.001603531 20 1 -0.019658066 -0.008319561 0.057322340 21 6 -0.005872385 0.009664621 0.007481232 22 1 -0.002159071 0.002394613 -0.000269620 23 1 -0.000456821 0.000196304 -0.000935513 ------------------------------------------------------------------- Cartesian Forces: Max 0.058667254 RMS 0.019746081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105809851 RMS 0.020607414 Search for a local minimum. Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.39D-02 DEPred=-8.79D-02 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 5.0454D-01 1.5152D+00 Trust test= 6.13D-01 RLast= 5.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00809 0.01072 0.01213 0.01463 Eigenvalues --- 0.01497 0.01896 0.02022 0.02029 0.02346 Eigenvalues --- 0.02460 0.02629 0.03342 0.04334 0.04970 Eigenvalues --- 0.05605 0.06055 0.07231 0.07663 0.07984 Eigenvalues --- 0.08424 0.09321 0.10446 0.10753 0.10918 Eigenvalues --- 0.13330 0.15885 0.15928 0.15930 0.15985 Eigenvalues --- 0.15992 0.15995 0.18036 0.19192 0.19927 Eigenvalues --- 0.21473 0.21881 0.26978 0.30454 0.30988 Eigenvalues --- 0.31310 0.32075 0.32469 0.32780 0.32904 Eigenvalues --- 0.33963 0.34051 0.34996 0.35125 0.35142 Eigenvalues --- 0.35165 0.35185 0.35452 0.37382 0.37430 Eigenvalues --- 0.38875 0.42137 0.51138 0.53291 0.55253 Eigenvalues --- 0.705481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46168335D-01 EMin= 4.25677664D-03 Quartic linear search produced a step of 0.23762. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.23506347 RMS(Int)= 0.03053768 Iteration 2 RMS(Cart)= 0.06476068 RMS(Int)= 0.00619946 Iteration 3 RMS(Cart)= 0.00429979 RMS(Int)= 0.00592216 Iteration 4 RMS(Cart)= 0.00027599 RMS(Int)= 0.00592203 Iteration 5 RMS(Cart)= 0.00001587 RMS(Int)= 0.00592203 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00592203 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.00592203 Iteration 1 RMS(Cart)= 0.00268845 RMS(Int)= 0.00047959 Iteration 2 RMS(Cart)= 0.00033596 RMS(Int)= 0.00050403 Iteration 3 RMS(Cart)= 0.00004332 RMS(Int)= 0.00051030 Iteration 4 RMS(Cart)= 0.00000554 RMS(Int)= 0.00051114 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00051125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07298 -0.00092 0.00009 -0.00109 -0.00100 2.07198 R2 2.09055 -0.00405 -0.00085 -0.01166 -0.01252 2.07804 R3 2.77158 -0.01956 0.00438 -0.00931 -0.00310 2.76848 R4 2.78308 0.00879 0.00619 0.04664 0.05160 2.83468 R5 2.59751 0.03094 0.01315 0.11613 0.12830 2.72581 R6 2.02285 0.00036 0.00096 0.00585 0.00682 2.02967 R7 2.70947 0.01504 0.01318 0.10385 0.12192 2.83139 R8 4.05588 0.10581 0.00000 0.00000 0.00000 4.05588 R9 2.02221 -0.00001 0.00068 0.00374 0.00442 2.02663 R10 2.68116 -0.00819 0.00704 0.02863 0.03791 2.71906 R11 4.14273 0.10205 0.00000 0.00000 0.00000 4.14273 R12 2.86391 0.05273 0.04907 0.30921 0.34787 3.21178 R13 2.05744 0.00224 0.00081 0.00815 0.00897 2.06641 R14 2.55020 0.01454 0.00331 0.03603 0.04021 2.59040 R15 2.84248 0.01157 0.00124 0.02929 0.03464 2.87712 R16 2.05519 0.00121 0.00011 0.00263 0.00275 2.05794 R17 2.73663 -0.01617 -0.00727 -0.06771 -0.07569 2.66094 R18 2.05496 -0.00137 0.00021 -0.00117 -0.00096 2.05400 R19 2.55476 0.00714 0.00428 0.03309 0.03547 2.59023 R20 2.05736 0.00291 0.00063 0.00829 0.00892 2.06628 R21 2.81839 0.01132 -0.00392 -0.00513 -0.00938 2.80902 R22 2.09212 -0.00144 -0.00001 -0.00260 -0.00261 2.08951 R23 2.11951 0.01711 0.00192 0.00526 -0.00334 2.11616 R24 2.87810 -0.00351 -0.00778 -0.04928 -0.06159 2.81651 R25 2.10497 -0.00154 -0.00048 -0.00532 -0.00580 2.09917 R26 2.10017 -0.00042 0.00006 -0.00045 -0.00039 2.09978 A1 2.03259 0.00024 -0.00097 -0.00746 -0.00848 2.02411 A2 1.89115 -0.00741 -0.00076 -0.01824 -0.01351 1.87764 A3 1.90181 -0.00321 0.00193 -0.00180 0.00056 1.90237 A4 1.90432 -0.00031 0.00297 0.01626 0.01440 1.91872 A5 1.89022 -0.00147 0.00138 0.01114 0.01251 1.90272 A6 1.83355 0.01377 -0.00504 0.00093 -0.00545 1.82810 A7 2.41406 0.01226 0.00660 0.05561 0.05053 2.46460 A8 1.92196 -0.01943 -0.00176 -0.04907 -0.04467 1.87730 A9 1.94479 0.00541 -0.00540 -0.01794 -0.03389 1.91090 A10 2.42610 0.00012 0.00970 0.04430 0.04485 2.47095 A11 1.90467 0.01209 -0.00628 -0.00210 -0.01371 1.89096 A12 1.94854 -0.01463 -0.00434 -0.05762 -0.06691 1.88163 A13 1.89494 -0.00362 0.00943 0.03529 0.04809 1.94303 A14 1.86939 -0.00283 0.00362 0.01501 0.01551 1.88490 A15 1.34419 0.04678 0.00149 0.18521 0.17707 1.52125 A16 1.42470 -0.00368 0.02043 -0.00076 0.01189 1.43659 A17 2.11616 -0.00633 -0.00455 -0.03954 -0.04563 2.07052 A18 1.99699 -0.00744 -0.00501 -0.04568 -0.05258 1.94441 A19 2.16616 0.01240 0.00873 0.07575 0.08055 2.24671 A20 2.14652 0.00205 0.00269 0.01724 0.01982 2.16634 A21 2.08610 -0.00550 -0.00482 -0.03681 -0.04488 2.04122 A22 2.04999 0.00313 0.00200 0.01702 0.01863 2.06862 A23 2.05521 0.00643 0.00314 0.03149 0.03682 2.09203 A24 2.07510 -0.01110 -0.00709 -0.06247 -0.07566 1.99945 A25 2.15221 0.00459 0.00380 0.02971 0.03592 2.18813 A26 2.11414 -0.01163 -0.00487 -0.05164 -0.05706 2.05708 A27 2.17367 0.02166 0.01006 0.09842 0.10259 2.27627 A28 1.99506 -0.01046 -0.00517 -0.04983 -0.05686 1.93820 A29 1.94677 -0.00268 0.00521 0.01276 0.01081 1.95758 A30 1.87449 0.00007 -0.00269 -0.06928 -0.06576 1.80874 A31 1.98711 -0.00920 0.00087 -0.00785 -0.00806 1.97905 A32 1.87529 -0.01393 0.00787 0.00122 0.02043 1.89572 A33 1.93183 0.01388 0.00492 0.06316 0.07647 2.00831 A34 1.84084 0.01161 -0.01665 -0.00597 -0.04786 1.79298 A35 2.51656 -0.02310 0.00612 -0.14251 -0.14768 2.36888 A36 1.95090 -0.00850 -0.00787 -0.06109 -0.07791 1.87300 A37 1.92602 0.00989 0.00158 0.03388 0.03390 1.95991 A38 1.90033 -0.00649 0.00319 -0.00346 0.00704 1.90737 A39 1.89528 -0.00279 -0.00172 -0.00571 -0.00542 1.88986 A40 1.94105 0.00984 0.00620 0.04772 0.05709 1.99813 A41 1.84762 -0.00130 -0.00091 -0.00753 -0.01007 1.83755 D1 2.02343 -0.00089 -0.00532 -0.01159 -0.01516 2.00826 D2 -2.03067 -0.00594 -0.00502 -0.02249 -0.02545 -2.05611 D3 -0.00724 -0.00068 -0.00460 -0.00152 -0.00697 -0.01422 D4 -2.00564 0.00405 0.00956 0.02120 0.02695 -1.97869 D5 2.93604 -0.01011 -0.01217 -0.04185 -0.04472 2.89132 D6 2.05082 0.00695 0.00854 0.02414 0.02861 2.07943 D7 0.70931 -0.00721 -0.01319 -0.03891 -0.04306 0.66625 D8 0.01770 0.00106 0.00700 -0.00024 0.00887 0.02657 D9 -1.32381 -0.01311 -0.01473 -0.06329 -0.06280 -1.38661 D10 -0.00542 -0.00238 -0.00122 -0.01810 -0.02189 -0.02732 D11 -3.03917 0.03188 0.02454 0.20049 0.22872 -2.81045 D12 3.05204 -0.03385 -0.02158 -0.22243 -0.24789 2.80415 D13 0.01828 0.00042 0.00418 -0.00384 0.00273 0.02101 D14 -0.02265 -0.00060 -0.00707 0.00277 -0.00724 -0.02989 D15 1.26133 0.04902 0.00112 0.19782 0.18302 1.44435 D16 3.05887 -0.02233 -0.02162 -0.13877 -0.15138 2.90748 D17 -1.94033 0.02728 -0.01342 0.05628 0.03888 -1.90146 D18 -0.00649 0.00006 0.00041 0.00288 0.00231 -0.00418 D19 -3.07205 0.02372 0.01857 0.15107 0.15734 -2.91471 D20 2.56807 0.04780 -0.03907 0.13789 0.09422 2.66229 D21 0.65134 0.06089 -0.03597 0.16620 0.11564 0.76698 D22 0.02512 0.00491 0.00432 0.03153 0.03560 0.06072 D23 3.12932 -0.00550 -0.00375 -0.05092 -0.05608 3.07324 D24 3.06679 -0.01309 -0.01206 -0.09289 -0.10654 2.96026 D25 -0.11220 -0.02350 -0.02013 -0.17534 -0.19822 -0.31041 D26 -2.77509 0.00151 0.00227 0.00349 0.00778 -2.76731 D27 -0.66399 -0.00094 -0.00424 -0.02151 -0.02852 -0.69251 D28 1.35678 -0.00071 -0.00265 -0.01363 -0.01699 1.33979 D29 0.46031 0.01845 0.01766 0.12054 0.14193 0.60224 D30 2.57140 0.01600 0.01115 0.09555 0.10563 2.67703 D31 -1.69101 0.01622 0.01274 0.10342 0.11716 -1.57385 D32 3.00445 0.00905 0.00910 0.07798 0.08852 3.09297 D33 -0.17496 0.00702 -0.00022 0.04233 0.04029 -0.13467 D34 -0.17249 -0.00080 0.00148 0.00014 0.00229 -0.17020 D35 2.93129 -0.00283 -0.00784 -0.03552 -0.04594 2.88535 D36 -3.09967 -0.00314 0.00802 0.00892 0.02281 -3.07686 D37 0.07034 0.01629 0.02270 0.14802 0.17410 0.24444 D38 0.00188 -0.00527 -0.00185 -0.02896 -0.02867 -0.02678 D39 -3.11130 0.01416 0.01283 0.11014 0.12263 -2.98867 D40 2.49395 -0.01108 -0.01027 -0.09179 -0.10005 2.39390 D41 -1.73877 -0.02941 0.00044 -0.12531 -0.10906 -1.84783 D42 0.29236 -0.02028 -0.02170 -0.18209 -0.20972 0.08264 D43 -0.62096 0.00724 0.00350 0.03909 0.04341 -0.57755 D44 1.42951 -0.01110 0.01421 0.00557 0.03439 1.46390 D45 -2.82254 -0.00197 -0.00793 -0.05121 -0.06627 -2.88881 D46 -0.02896 0.02841 -0.01897 0.09520 0.08639 0.05743 D47 2.06755 0.01770 -0.01009 0.07316 0.07424 2.14179 D48 -2.15420 0.03286 -0.00869 0.14360 0.14745 -2.00675 D49 -0.51249 0.01020 0.00563 0.08273 0.08546 -0.42703 D50 -2.64135 0.00517 0.01012 0.08354 0.09493 -2.54642 D51 1.61559 0.00285 0.00874 0.06913 0.07746 1.69305 D52 -2.72191 0.00963 -0.00588 0.01924 0.00850 -2.71341 D53 1.43242 0.00460 -0.00139 0.02005 0.01797 1.45039 D54 -0.59383 0.00228 -0.00277 0.00564 0.00050 -0.59332 D55 1.53818 0.01277 -0.00853 -0.00991 -0.02507 1.51311 D56 -0.59068 0.00774 -0.00405 -0.00910 -0.01560 -0.60628 D57 -2.61693 0.00542 -0.00543 -0.02351 -0.03307 -2.65000 Item Value Threshold Converged? Maximum Force 0.055826 0.000450 NO RMS Force 0.015709 0.000300 NO Maximum Displacement 1.221411 0.001800 NO RMS Displacement 0.269716 0.001200 NO Predicted change in Energy=-1.191377D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190490 0.051661 -1.377154 2 6 0 -4.438351 0.227553 -2.271615 3 6 0 -3.829186 1.534556 -2.307553 4 1 0 -1.387627 -0.313942 -2.028255 5 1 0 -5.248223 -0.330772 -2.702857 6 1 0 -3.915276 2.488664 -2.789644 7 1 0 -1.989571 0.012996 -0.296707 8 8 0 -2.494973 1.426993 -1.779686 9 8 0 -3.444518 -0.718002 -1.668999 10 6 0 -5.446567 2.235786 -1.004377 11 1 0 -5.088754 3.264593 -1.100598 12 6 0 -6.352954 1.767246 -1.919786 13 1 0 -6.705217 2.337860 -2.777843 14 6 0 -6.725467 0.413450 -1.813758 15 1 0 -7.474709 0.003986 -2.486360 16 6 0 -6.000570 -0.307058 -0.900420 17 1 0 -6.202713 -1.378496 -0.818321 18 6 0 -5.087099 0.148294 0.180232 19 1 0 -5.238367 -0.415430 1.119357 20 1 0 -4.067814 -0.088399 -0.218570 21 6 0 -5.043943 1.630227 0.333238 22 1 0 -4.014527 1.919627 0.634068 23 1 0 -5.705670 2.030270 1.131207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.425670 0.000000 3 C 2.397904 1.442439 0.000000 4 H 1.096443 3.107951 3.075087 0.000000 5 H 3.354620 1.074053 2.376843 3.919129 0.000000 6 H 3.302877 2.377938 1.072449 3.850107 3.119856 7 H 1.099650 3.153224 3.121351 1.862119 4.065286 8 O 1.465018 2.336101 1.438867 2.078185 3.394462 9 O 1.500047 1.498307 2.372707 2.126765 2.114749 10 C 3.938451 2.579804 2.192239 4.901472 3.084055 11 H 4.335821 3.319324 2.456884 5.231137 3.939456 12 C 4.534731 2.481964 2.563964 5.384940 2.497061 13 H 5.250847 3.138208 3.022917 5.989215 3.041390 14 C 4.570288 2.339891 3.144703 5.391442 1.877928 15 H 5.399591 3.052142 3.957835 6.112570 2.261896 16 C 3.856509 2.146278 3.175921 4.748821 1.953296 17 H 4.295995 2.793641 4.041944 5.077624 2.358019 18 C 3.290156 2.537461 3.113381 4.333263 2.927058 19 H 3.967404 3.542900 4.187117 4.974531 3.823164 20 H 2.210493 2.110004 2.656083 3.241795 2.761123 21 C 3.682323 3.019850 2.908361 4.767084 3.620100 22 H 3.295667 3.389060 2.972501 4.356305 4.209676 23 H 4.750080 4.054021 3.948670 5.841492 4.525906 6 7 8 9 10 6 H 0.000000 7 H 4.006496 0.000000 8 O 2.040691 2.110461 0.000000 9 O 3.429310 2.129416 2.348380 0.000000 10 C 2.365582 4.170421 3.157080 3.629709 0.000000 11 H 2.198179 4.563339 3.250482 4.345993 1.093495 12 C 2.686889 4.975027 3.875489 3.833844 1.370781 13 H 2.794039 5.813635 4.421782 4.604345 2.177109 14 C 3.627126 4.989040 4.350346 3.473582 2.368880 15 H 4.351457 5.906048 5.227055 4.175140 3.360144 16 C 3.966570 4.068785 4.008647 2.700554 2.604570 17 H 4.906466 4.467538 4.747876 2.961004 3.697217 18 C 3.958619 3.136949 3.492200 2.620725 2.426960 19 H 5.046248 3.569798 4.396042 3.329321 3.403313 20 H 3.643480 2.082181 2.684646 1.699601 2.814301 21 C 3.429752 3.513041 3.317077 3.475816 1.522505 22 H 3.472096 2.932922 2.894467 3.547691 2.198907 23 H 4.334595 4.462928 4.375594 4.528462 2.161039 11 12 13 14 15 11 H 0.000000 12 C 2.123986 0.000000 13 H 2.506977 1.089014 0.000000 14 C 3.363992 1.408110 2.152493 0.000000 15 H 4.271378 2.165277 2.474682 1.086930 0.000000 16 C 3.691635 2.337952 3.319163 1.370691 2.187474 17 H 4.783185 3.336389 4.231258 2.115476 2.512287 18 C 3.369250 2.938277 4.020288 2.594331 3.582209 19 H 4.300366 3.904198 4.992036 3.391411 4.263605 20 H 3.614256 3.399915 4.403693 3.140000 4.093696 21 C 2.174637 2.609291 3.597138 2.986245 4.062440 22 H 2.443760 3.466068 4.365302 3.950900 5.037818 23 H 2.623946 3.129971 4.046527 3.510970 4.508006 16 17 18 19 20 16 C 0.000000 17 H 1.093427 0.000000 18 C 1.486467 2.138409 0.000000 19 H 2.161526 2.368977 1.105723 0.000000 20 H 2.061135 2.565511 1.119825 1.807538 0.000000 21 C 2.487995 3.423631 1.490435 2.200112 2.052071 22 H 3.355166 4.216065 2.119904 2.680630 2.182200 23 H 3.110881 3.958206 2.197457 2.489972 2.998871 21 22 23 21 C 0.000000 22 H 1.110832 0.000000 23 H 1.111158 1.766169 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 -2.458692 0.332430 0.167590 2 6 0 -0.350178 0.243557 -1.028299 3 6 0 -0.729225 -1.101475 -0.670746 4 1 0 -3.390012 0.416968 -0.404846 5 1 0 0.290216 0.781826 -1.701910 6 1 0 -0.547103 -2.124428 -0.936347 7 1 0 -2.520023 0.607704 1.230460 8 8 0 -1.981661 -1.046432 0.035451 9 8 0 -1.401846 1.166968 -0.493291 10 6 0 1.139866 -1.239976 0.466456 11 1 0 0.951484 -2.299167 0.662306 12 6 0 1.826312 -0.893779 -0.668437 13 1 0 2.154456 -1.605201 -1.424846 14 6 0 1.975449 0.481858 -0.929497 15 1 0 2.550151 0.809928 -1.791764 16 6 0 1.265201 1.301152 -0.090987 17 1 0 1.292460 2.377090 -0.283851 18 6 0 0.591245 1.007190 1.200893 19 1 0 0.766778 1.798923 1.952538 20 1 0 -0.496688 1.000976 0.935618 21 6 0 0.819417 -0.384128 1.684182 22 1 0 -0.097946 -0.725360 2.209495 23 1 0 1.637911 -0.484525 2.428938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9080664 1.0912117 1.0304845 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6544786020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972439 0.218133 -0.033178 0.075368 Ang= 26.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.787250079757E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0021 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 -0.030132309 0.003588147 -0.018743573 2 6 0.119739622 0.025214211 -0.029531093 3 6 0.005737565 -0.088599135 0.004642143 4 1 -0.002184689 -0.000847938 -0.000043632 5 1 0.028435722 -0.005245237 -0.026882926 6 1 -0.002850071 -0.006333755 -0.000481697 7 1 -0.003175302 0.000998132 -0.003540355 8 8 -0.013665504 -0.005216320 0.000972837 9 8 0.008338907 0.035931372 -0.029190692 10 6 -0.004978363 0.037652295 0.009740177 11 1 -0.002094349 0.003392447 0.001301492 12 6 -0.010358614 0.031882170 0.009904706 13 1 0.000823053 0.003335823 0.004722475 14 6 -0.031403605 -0.005308850 0.026475771 15 1 0.001332569 -0.002965977 0.003001681 16 6 -0.047383546 -0.027436960 0.023826858 17 1 0.000976049 -0.004554282 -0.002646779 18 6 -0.006262094 -0.013229476 0.011211654 19 1 -0.001467749 0.002646722 -0.001306704 20 1 0.004437690 -0.013500762 0.027488103 21 6 -0.011450613 0.024286995 -0.006763278 22 1 -0.001290171 0.005834213 -0.001871005 23 1 -0.001124200 -0.001523834 -0.002286164 ------------------------------------------------------------------- Cartesian Forces: Max 0.119739622 RMS 0.023880488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.099623537 RMS 0.025464017 Search for a local minimum. Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.32D-02 DEPred=-1.19D-01 R= 1.11D-01 Trust test= 1.11D-01 RLast= 9.08D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00938 0.01266 0.01293 0.01502 Eigenvalues --- 0.01744 0.02024 0.02086 0.02338 0.02482 Eigenvalues --- 0.02681 0.02760 0.03594 0.04759 0.05535 Eigenvalues --- 0.05906 0.06635 0.07129 0.07865 0.07953 Eigenvalues --- 0.08713 0.09594 0.10366 0.10766 0.11705 Eigenvalues --- 0.15093 0.15291 0.15501 0.15679 0.15823 Eigenvalues --- 0.15906 0.16102 0.18725 0.19450 0.21187 Eigenvalues --- 0.21445 0.23362 0.28579 0.30509 0.30917 Eigenvalues --- 0.31517 0.32076 0.32469 0.32764 0.32904 Eigenvalues --- 0.34039 0.34861 0.35115 0.35131 0.35161 Eigenvalues --- 0.35168 0.35440 0.36304 0.37417 0.37487 Eigenvalues --- 0.42093 0.47486 0.52392 0.54182 0.55674 Eigenvalues --- 0.902091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.91850561D-02 EMin= 4.57510302D-03 Quartic linear search produced a step of -0.46380. Iteration 1 RMS(Cart)= 0.20778702 RMS(Int)= 0.01535816 Iteration 2 RMS(Cart)= 0.02613126 RMS(Int)= 0.00209315 Iteration 3 RMS(Cart)= 0.00039377 RMS(Int)= 0.00208805 Iteration 4 RMS(Cart)= 0.00000522 RMS(Int)= 0.00208805 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00208805 Iteration 1 RMS(Cart)= 0.00048817 RMS(Int)= 0.00006145 Iteration 2 RMS(Cart)= 0.00002004 RMS(Int)= 0.00006272 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00006286 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07198 -0.00129 0.00046 -0.00301 -0.00255 2.06943 R2 2.07804 -0.00409 0.00581 -0.01127 -0.00547 2.07257 R3 2.76848 -0.01252 0.00144 -0.04152 -0.03875 2.72973 R4 2.83468 -0.03868 -0.02393 -0.02820 -0.05177 2.78291 R5 2.72581 -0.08560 -0.05951 -0.02723 -0.08689 2.63892 R6 2.02967 -0.00792 -0.00316 -0.00760 -0.01077 2.01890 R7 2.83139 -0.08175 -0.05655 -0.04806 -0.10345 2.72794 R8 4.05588 0.09962 0.00000 0.00000 0.00000 4.05588 R9 2.02663 -0.00519 -0.00205 -0.00540 -0.00745 2.01918 R10 2.71906 -0.01336 -0.01758 -0.02161 -0.03878 2.68028 R11 4.14273 0.05220 0.00000 0.00000 0.00000 4.14273 R12 3.21178 0.02466 -0.16134 0.13572 -0.03002 3.18176 R13 2.06641 0.00239 -0.00416 0.00586 0.00170 2.06811 R14 2.59040 -0.00767 -0.01865 0.00856 -0.00998 2.58042 R15 2.87712 -0.00174 -0.01607 0.02017 0.00320 2.88032 R16 2.05794 -0.00224 -0.00127 -0.00031 -0.00158 2.05636 R17 2.66094 0.03824 0.03510 0.01330 0.04823 2.70918 R18 2.05400 -0.00166 0.00045 -0.00414 -0.00370 2.05030 R19 2.59023 0.01724 -0.01645 0.01920 0.00216 2.59239 R20 2.06628 0.00408 -0.00414 0.00882 0.00469 2.07096 R21 2.80902 0.01105 0.00435 0.03761 0.04208 2.85110 R22 2.08951 -0.00226 0.00121 -0.00503 -0.00382 2.08569 R23 2.11616 0.00956 0.00155 0.01702 0.01407 2.13024 R24 2.81651 0.05002 0.02856 0.05255 0.08065 2.89716 R25 2.09917 -0.00018 0.00269 -0.00275 -0.00006 2.09911 R26 2.09978 -0.00152 0.00018 -0.00247 -0.00229 2.09750 A1 2.02411 0.00070 0.00393 0.00341 0.00743 2.03154 A2 1.87764 0.01126 0.00627 0.01659 0.02309 1.90074 A3 1.90237 0.00238 -0.00026 -0.00578 -0.00725 1.89511 A4 1.91872 -0.00138 -0.00668 -0.02091 -0.02799 1.89073 A5 1.90272 0.00241 -0.00580 -0.00137 -0.00626 1.89646 A6 1.82810 -0.01729 0.00253 0.00887 0.01177 1.83988 A7 2.46460 0.00029 -0.02344 0.01599 -0.00351 2.46109 A8 1.87730 0.01403 0.02072 -0.02259 -0.00113 1.87617 A9 1.91090 -0.01430 0.01572 -0.02434 -0.00668 1.90422 A10 2.47095 -0.00654 -0.02080 -0.03297 -0.04992 2.42103 A11 1.89096 0.00314 0.00636 0.02630 0.03154 1.92250 A12 1.88163 0.00173 0.03103 -0.04292 -0.01061 1.87102 A13 1.94303 -0.01430 -0.02231 -0.02525 -0.04703 1.89600 A14 1.88490 0.01421 -0.00719 0.01167 0.00328 1.88818 A15 1.52125 -0.04289 -0.08212 0.04389 -0.03752 1.48373 A16 1.43659 0.00585 -0.00552 -0.06807 -0.07796 1.35863 A17 2.07052 0.01240 0.02116 0.00306 0.02303 2.09355 A18 1.94441 0.01387 0.02438 0.00106 0.02484 1.96925 A19 2.24671 -0.02883 -0.03736 -0.03471 -0.07244 2.17428 A20 2.16634 -0.00637 -0.00919 -0.00630 -0.01557 2.15077 A21 2.04122 0.00350 0.02081 -0.01676 0.00465 2.04587 A22 2.06862 0.00286 -0.00864 0.01428 0.00603 2.07465 A23 2.09203 -0.00680 -0.01708 0.00734 -0.00952 2.08251 A24 1.99945 0.02136 0.03509 0.00296 0.03733 2.03678 A25 2.18813 -0.01463 -0.01666 -0.01309 -0.02885 2.15928 A26 2.05708 0.00554 0.02646 -0.02498 0.00152 2.05860 A27 2.27627 -0.01702 -0.04758 0.01691 -0.03092 2.24535 A28 1.93820 0.00948 0.02637 -0.01572 0.00894 1.94714 A29 1.95758 0.01409 -0.00502 0.00586 0.00207 1.95965 A30 1.80874 0.03039 0.03050 0.08728 0.11613 1.92486 A31 1.97905 -0.02125 0.00374 -0.05114 -0.04450 1.93456 A32 1.89572 -0.01126 -0.00947 -0.06822 -0.07595 1.81977 A33 2.00831 0.00000 -0.03547 0.04471 0.00747 2.01578 A34 1.79298 -0.01053 0.02220 -0.01824 0.00408 1.79707 A35 2.36888 0.08988 0.06849 0.01363 0.07070 2.43959 A36 1.87300 0.03778 0.03613 0.02751 0.06279 1.93579 A37 1.95991 -0.01086 -0.01572 0.01116 -0.00451 1.95541 A38 1.90737 -0.01676 -0.00326 -0.04416 -0.04778 1.85958 A39 1.88986 -0.00994 0.00252 -0.00704 -0.00524 1.88462 A40 1.99813 -0.00758 -0.02648 0.01399 -0.01119 1.98695 A41 1.83755 0.00558 0.00467 -0.00128 0.00318 1.84073 D1 2.00826 -0.00170 0.00703 0.00957 0.01801 2.02627 D2 -2.05611 0.00607 0.01180 0.01134 0.02422 -2.03190 D3 -0.01422 -0.00113 0.00323 0.00449 0.00981 -0.00441 D4 -1.97869 -0.00055 -0.01250 -0.00205 -0.01654 -1.99523 D5 2.89132 0.00916 0.02074 0.05627 0.07973 2.97104 D6 2.07943 -0.00478 -0.01327 -0.00138 -0.01658 2.06285 D7 0.66625 0.00493 0.01997 0.05694 0.07969 0.74594 D8 0.02657 0.00478 -0.00412 0.01887 0.01271 0.03928 D9 -1.38661 0.01449 0.02912 0.07719 0.10898 -1.27763 D10 -0.02732 0.00118 0.01015 -0.02291 -0.01305 -0.04037 D11 -2.81045 0.00733 -0.10608 0.19890 0.09006 -2.72039 D12 2.80415 -0.00028 0.11497 -0.18455 -0.06597 2.73817 D13 0.02101 0.00588 -0.00127 0.03726 0.03714 0.05815 D14 -0.02989 -0.00704 0.00336 -0.03455 -0.03018 -0.06007 D15 1.44435 -0.05309 -0.08488 -0.01288 -0.09876 1.34559 D16 2.90748 -0.00686 0.07021 -0.13310 -0.06469 2.84280 D17 -1.90146 -0.05291 -0.01803 -0.11143 -0.13327 -2.03473 D18 -0.00418 -0.00273 -0.00107 -0.02662 -0.02946 -0.03363 D19 -2.91471 0.00320 -0.07297 0.11921 0.05216 -2.86255 D20 2.66229 -0.07337 -0.04370 -0.10595 -0.15241 2.50988 D21 0.76698 -0.09404 -0.05363 -0.11745 -0.17403 0.59295 D22 0.06072 0.00422 -0.01651 0.04861 0.03337 0.09409 D23 3.07324 0.00440 0.02601 -0.03104 -0.00479 3.06845 D24 2.96026 -0.00752 0.04941 -0.12016 -0.06970 2.89056 D25 -0.31041 -0.00734 0.09193 -0.19981 -0.10786 -0.41827 D26 -2.76731 -0.00038 -0.00361 -0.00672 -0.01005 -2.77736 D27 -0.69251 0.00528 0.01323 0.00875 0.02250 -0.67001 D28 1.33979 -0.00489 0.00788 -0.01411 -0.00515 1.33464 D29 0.60224 0.01034 -0.06583 0.15156 0.08567 0.68791 D30 2.67703 0.01601 -0.04899 0.16703 0.11822 2.79526 D31 -1.57385 0.00584 -0.05434 0.14417 0.09057 -1.48328 D32 3.09297 0.00235 -0.04105 0.08093 0.04347 3.13643 D33 -0.13467 0.00074 -0.01869 0.04677 0.03021 -0.10446 D34 -0.17020 0.00181 -0.00106 0.00449 0.00537 -0.16483 D35 2.88535 0.00020 0.02131 -0.02966 -0.00789 2.87746 D36 -3.07686 -0.00314 -0.01058 -0.01786 -0.02461 -3.10146 D37 0.24444 0.01090 -0.08075 0.16659 0.08995 0.33440 D38 -0.02678 -0.00426 0.01330 -0.05297 -0.03720 -0.06398 D39 -2.98867 0.00977 -0.05687 0.13149 0.07737 -2.91130 D40 2.39390 -0.02368 0.04640 -0.19689 -0.14869 2.24521 D41 -1.84783 -0.01259 0.05058 -0.22403 -0.16892 -2.01675 D42 0.08264 -0.01705 0.09727 -0.21862 -0.12072 -0.03808 D43 -0.57755 -0.01029 -0.02013 -0.02123 -0.03973 -0.61728 D44 1.46390 0.00080 -0.01595 -0.04837 -0.05996 1.40394 D45 -2.88881 -0.00365 0.03074 -0.04295 -0.01176 -2.90057 D46 0.05743 -0.05675 -0.04007 0.00274 -0.03434 0.02310 D47 2.14179 -0.02985 -0.03443 0.02324 -0.01149 2.13030 D48 -2.00675 -0.04096 -0.06839 0.03242 -0.03517 -2.04192 D49 -0.42703 -0.00361 -0.03964 0.05253 0.01453 -0.41250 D50 -2.54642 -0.00680 -0.04403 0.02728 -0.01481 -2.56123 D51 1.69305 -0.00246 -0.03593 0.02523 -0.00861 1.68444 D52 -2.71341 -0.00324 -0.00394 0.05100 0.04727 -2.66613 D53 1.45039 -0.00643 -0.00833 0.02575 0.01793 1.46832 D54 -0.59332 -0.00209 -0.00023 0.02370 0.02413 -0.56919 D55 1.51311 0.01725 0.01163 0.12312 0.13260 1.64571 D56 -0.60628 0.01406 0.00724 0.09787 0.10326 -0.50302 D57 -2.65000 0.01840 0.01534 0.09582 0.10946 -2.54054 Item Value Threshold Converged? Maximum Force 0.101193 0.000450 NO RMS Force 0.023450 0.000300 NO Maximum Displacement 0.829824 0.001800 NO RMS Displacement 0.208983 0.001200 NO Predicted change in Energy=-7.028208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136276 0.136719 -1.278817 2 6 0 -4.282041 -0.083677 -2.241415 3 6 0 -3.935002 1.268839 -2.222446 4 1 0 -1.254723 -0.102034 -1.883047 5 1 0 -4.921065 -0.769896 -2.753407 6 1 0 -4.168285 2.165166 -2.755248 7 1 0 -1.996119 0.137963 -0.191053 8 8 0 -2.637375 1.432681 -1.673788 9 8 0 -3.207577 -0.816264 -1.614743 10 6 0 -5.429365 2.354609 -1.041814 11 1 0 -5.059777 3.383110 -1.099176 12 6 0 -6.477414 1.962152 -1.824221 13 1 0 -6.928049 2.600530 -2.581542 14 6 0 -6.854439 0.580032 -1.770360 15 1 0 -7.685765 0.232180 -2.374567 16 6 0 -6.048457 -0.250464 -1.033744 17 1 0 -6.295734 -1.317845 -1.010028 18 6 0 -5.052563 0.111997 0.040083 19 1 0 -5.205101 -0.469434 0.965730 20 1 0 -4.008361 -0.157399 -0.288264 21 6 0 -4.974710 1.632397 0.221072 22 1 0 -3.930355 1.891899 0.496504 23 1 0 -5.604032 2.018400 1.049891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362092 0.000000 3 C 2.325413 1.396458 0.000000 4 H 1.095095 3.048511 3.029583 0.000000 5 H 3.278936 1.068356 2.326087 3.826961 0.000000 6 H 3.228545 2.309601 1.068504 3.793386 3.030061 7 H 1.096757 3.078725 3.027326 1.862823 3.993141 8 O 1.444514 2.307914 1.418346 2.076263 3.351442 9 O 1.472654 1.443563 2.290437 2.096604 2.057850 10 C 3.977391 2.949683 2.192239 4.916340 3.598674 11 H 4.372435 3.732050 2.645185 5.219112 4.472492 12 C 4.740796 3.029707 2.665169 5.616122 3.278673 13 H 5.543333 3.784443 3.295555 6.322845 3.926486 14 C 4.764368 2.698079 3.033472 5.642227 2.554725 15 H 5.657439 3.420940 3.894359 6.458451 2.965003 16 C 3.938925 2.146278 2.861466 4.870650 2.120864 17 H 4.414646 2.663540 3.705934 5.258531 2.286774 18 C 3.200756 2.416034 2.776016 4.262373 2.932339 19 H 3.850077 3.359557 3.846974 4.884260 3.742050 20 H 2.138317 1.973609 2.404287 3.182596 2.699095 21 C 3.541670 3.080347 2.680289 4.612361 3.823796 22 H 3.074270 3.394522 2.789429 4.098419 4.316084 23 H 4.581368 4.122993 3.749092 5.658167 4.765093 6 7 8 9 10 6 H 0.000000 7 H 3.924660 0.000000 8 O 2.012405 2.070267 0.000000 9 O 3.333562 2.098826 2.320855 0.000000 10 C 2.135899 4.174265 3.007416 3.913952 0.000000 11 H 2.240697 4.554303 3.162655 4.618571 1.094395 12 C 2.498019 5.106555 3.879287 4.295964 1.365500 13 H 2.799287 6.008544 4.538477 5.143062 2.162705 14 C 3.270791 5.127661 4.303483 3.908127 2.389715 15 H 4.031627 6.094972 5.236271 4.661624 3.372280 16 C 3.511964 4.157216 3.857216 2.954367 2.677638 17 H 4.438828 4.612676 4.624885 3.186531 3.773397 18 C 3.579291 3.065281 3.242637 2.646524 2.518291 19 H 4.675658 3.464771 4.144673 3.281651 3.472138 20 H 3.392034 2.036125 2.515479 1.683717 2.982830 21 C 3.129320 3.357854 3.015546 3.533966 1.524199 22 H 3.271876 2.700055 2.567653 3.509119 2.197169 23 H 4.069642 4.253589 4.069710 4.569309 2.125741 11 12 13 14 15 11 H 0.000000 12 C 2.134129 0.000000 13 H 2.510036 1.088179 0.000000 14 C 3.395372 1.433634 2.178496 0.000000 15 H 4.295439 2.180779 2.495205 1.084975 0.000000 16 C 3.766249 2.388416 3.361180 1.371836 2.170606 17 H 4.861534 3.384420 4.268857 2.119479 2.489324 18 C 3.463834 2.988127 4.072243 2.596828 3.574735 19 H 4.373448 3.913466 4.997636 3.362720 4.219425 20 H 3.781305 3.598317 4.624919 3.292503 4.245908 21 C 2.194377 2.559313 3.550699 2.933711 4.005967 22 H 2.458759 3.446478 4.354618 3.925549 5.010072 23 H 2.603293 3.004410 3.908862 3.403856 4.387608 16 17 18 19 20 16 C 0.000000 17 H 1.095906 0.000000 18 C 1.508737 2.166254 0.000000 19 H 2.181076 2.410996 1.103699 0.000000 20 H 2.174027 2.664518 1.127273 1.761265 0.000000 21 C 2.504529 3.458994 1.533113 2.241715 2.096813 22 H 3.379014 4.262290 2.153073 2.724159 2.195808 23 H 3.112361 3.981488 2.226702 2.521020 3.011798 21 22 23 21 C 0.000000 22 H 1.110802 0.000000 23 H 1.109948 1.767324 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 -2.503471 -0.080931 0.167847 2 6 0 -0.562338 0.765127 -0.878894 3 6 0 -0.532082 -0.629808 -0.936646 4 1 0 -3.453959 -0.058657 -0.375577 5 1 0 -0.165220 1.625464 -1.372354 6 1 0 -0.102036 -1.399266 -1.540547 7 1 0 -2.567437 -0.178334 1.258395 8 8 0 -1.699933 -1.169029 -0.339093 9 8 0 -1.750963 1.143748 -0.152470 10 6 0 1.271848 -1.330356 0.093393 11 1 0 1.188621 -2.415985 -0.016996 12 6 0 2.123377 -0.626751 -0.709369 13 1 0 2.678653 -1.077303 -1.529616 14 6 0 2.118721 0.800884 -0.578439 15 1 0 2.785429 1.393238 -1.196330 16 6 0 1.169034 1.340635 0.251438 17 1 0 1.122093 2.432200 0.336838 18 6 0 0.378462 0.664443 1.344162 19 1 0 0.429129 1.215109 2.299334 20 1 0 -0.718722 0.657239 1.085549 21 6 0 0.722962 -0.827360 1.423394 22 1 0 -0.193483 -1.375107 1.729961 23 1 0 1.485019 -1.071643 2.192535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101206 1.0699844 0.9776497 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0894649897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985933 -0.157785 0.022684 -0.050245 Ang= -19.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.334196373349E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0009 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 -0.005646768 -0.003738881 -0.007128867 2 6 0.042512434 0.023202237 -0.031056608 3 6 0.018779437 -0.031370243 -0.025275607 4 1 0.000286003 -0.000538162 -0.000716924 5 1 0.003638376 0.001605425 -0.007467694 6 1 0.000252171 -0.001662030 -0.007751493 7 1 0.000607712 -0.001625545 0.000440863 8 8 -0.004904717 0.000954062 0.000192344 9 8 0.009953498 0.001409971 -0.018110607 10 6 -0.008490110 0.017066962 0.021396539 11 1 0.000869082 -0.000964071 -0.000803066 12 6 -0.000042441 -0.002250380 0.003184331 13 1 0.000439379 0.000447614 0.003214879 14 6 0.006183109 0.001763390 0.010511953 15 1 0.002018810 -0.001593269 0.001186047 16 6 -0.025760382 -0.015013835 0.018344031 17 1 0.001348447 -0.001531218 -0.002370579 18 6 -0.013064685 0.012572492 0.011796669 19 1 -0.004999453 0.005485985 -0.000529560 20 1 -0.012287545 -0.010123211 0.033961422 21 6 -0.008992796 0.006302417 -0.001114525 22 1 -0.001943289 0.003674110 -0.002150372 23 1 -0.000756274 -0.004073820 0.000246825 ------------------------------------------------------------------- Cartesian Forces: Max 0.042512434 RMS 0.012224232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041492610 RMS 0.009265324 Search for a local minimum. Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.53D-02 DEPred=-7.03D-02 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 8.4853D-01 1.9150D+00 Trust test= 6.45D-01 RLast= 6.38D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.00883 0.01224 0.01408 0.01543 Eigenvalues --- 0.02014 0.02050 0.02120 0.02385 0.02529 Eigenvalues --- 0.02709 0.02992 0.03671 0.04701 0.05497 Eigenvalues --- 0.06065 0.06811 0.06913 0.07726 0.07964 Eigenvalues --- 0.09234 0.09570 0.10600 0.10804 0.11631 Eigenvalues --- 0.14743 0.14867 0.15177 0.15409 0.15719 Eigenvalues --- 0.15845 0.16159 0.18705 0.19658 0.20910 Eigenvalues --- 0.21270 0.24241 0.29110 0.30486 0.30776 Eigenvalues --- 0.31867 0.32084 0.32468 0.32765 0.32895 Eigenvalues --- 0.34040 0.34811 0.35111 0.35121 0.35155 Eigenvalues --- 0.35165 0.35411 0.36604 0.37422 0.37548 Eigenvalues --- 0.41803 0.49503 0.50575 0.53184 0.56407 Eigenvalues --- 0.729071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.31334431D-02 EMin= 4.55350995D-03 Quartic linear search produced a step of -0.11776. Iteration 1 RMS(Cart)= 0.13640443 RMS(Int)= 0.00613185 Iteration 2 RMS(Cart)= 0.00980469 RMS(Int)= 0.00093330 Iteration 3 RMS(Cart)= 0.00005577 RMS(Int)= 0.00093305 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00093305 Iteration 1 RMS(Cart)= 0.00035376 RMS(Int)= 0.00005892 Iteration 2 RMS(Cart)= 0.00003782 RMS(Int)= 0.00006158 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00006218 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00006225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06943 0.00074 0.00030 0.00050 0.00080 2.07023 R2 2.07257 0.00051 0.00064 0.00014 0.00078 2.07335 R3 2.72973 0.00733 0.00456 -0.00333 0.00113 2.73086 R4 2.78291 -0.00898 0.00610 -0.05394 -0.04771 2.73521 R5 2.63892 -0.01920 0.01023 -0.09624 -0.08520 2.55372 R6 2.01890 0.00037 0.00127 -0.00628 -0.00501 2.01389 R7 2.72794 0.00965 0.01218 -0.05340 -0.04040 2.68754 R8 4.05588 0.03946 0.00000 0.00000 0.00000 4.05588 R9 2.01918 0.00242 0.00088 0.00033 0.00121 2.02039 R10 2.68028 -0.00002 0.00457 -0.02796 -0.02358 2.65670 R11 4.14273 0.04121 0.00000 0.00000 0.00000 4.14273 R12 3.18176 0.04149 0.00353 0.09634 0.09825 3.28001 R13 2.06811 -0.00057 -0.00020 -0.00169 -0.00189 2.06622 R14 2.58042 -0.00217 0.00118 -0.01486 -0.01377 2.56666 R15 2.88032 -0.01381 -0.00038 -0.03862 -0.03854 2.84178 R16 2.05636 -0.00216 0.00019 -0.00628 -0.00609 2.05027 R17 2.70918 0.00222 -0.00568 0.04333 0.03722 2.74639 R18 2.05030 -0.00170 0.00044 -0.00568 -0.00524 2.04506 R19 2.59239 -0.01028 -0.00025 -0.01987 -0.02052 2.57187 R20 2.07096 0.00114 -0.00055 0.00382 0.00327 2.07423 R21 2.85110 -0.01252 -0.00496 -0.01032 -0.01506 2.83604 R22 2.08569 -0.00264 0.00045 -0.00805 -0.00760 2.07809 R23 2.13024 -0.00036 -0.00166 -0.01161 -0.01460 2.11563 R24 2.89716 -0.00161 -0.00950 0.04858 0.03845 2.93561 R25 2.09911 -0.00150 0.00001 -0.00282 -0.00281 2.09630 R26 2.09750 -0.00080 0.00027 -0.00317 -0.00290 2.09460 A1 2.03154 -0.00015 -0.00087 0.00279 0.00185 2.03339 A2 1.90074 -0.00498 -0.00272 -0.00774 -0.01014 1.89060 A3 1.89511 0.00236 0.00085 -0.00571 -0.00512 1.89000 A4 1.89073 0.00711 0.00330 0.01378 0.01685 1.90757 A5 1.89646 -0.00308 0.00074 -0.01300 -0.01205 1.88441 A6 1.83988 -0.00141 -0.00139 0.01088 0.00944 1.84932 A7 2.46109 -0.00747 0.00041 -0.04678 -0.04632 2.41477 A8 1.87617 0.00967 0.00013 0.03870 0.03913 1.91530 A9 1.90422 -0.00307 0.00079 -0.01009 -0.01095 1.89327 A10 2.42103 -0.00220 0.00588 -0.04722 -0.04144 2.37959 A11 1.92250 -0.00498 -0.00371 -0.00125 -0.00528 1.91722 A12 1.87102 0.00565 0.00125 0.02948 0.03082 1.90183 A13 1.89600 0.00269 0.00554 -0.02365 -0.01860 1.87741 A14 1.88818 -0.00611 -0.00039 -0.02400 -0.02468 1.86350 A15 1.48373 -0.00621 0.00442 -0.03103 -0.02432 1.45941 A16 1.35863 0.02688 0.00918 0.13111 0.13843 1.49706 A17 2.09355 0.00369 -0.00271 0.03146 0.02878 2.12233 A18 1.96925 0.00264 -0.00292 0.03089 0.02794 1.99719 A19 2.17428 -0.00708 0.00853 -0.07580 -0.06740 2.10687 A20 2.15077 -0.00343 0.00183 -0.02586 -0.02381 2.12696 A21 2.04587 0.00422 -0.00055 0.02498 0.02409 2.06996 A22 2.07465 -0.00092 -0.00071 -0.00125 -0.00183 2.07282 A23 2.08251 0.00023 0.00112 -0.00676 -0.00536 2.07715 A24 2.03678 0.00358 -0.00440 0.04103 0.03573 2.07251 A25 2.15928 -0.00403 0.00340 -0.03616 -0.03237 2.12690 A26 2.05860 0.00627 -0.00018 0.03526 0.03533 2.09393 A27 2.24535 -0.01346 0.00364 -0.07987 -0.07539 2.16996 A28 1.94714 0.00678 -0.00105 0.03924 0.03791 1.98505 A29 1.95965 -0.00358 -0.00024 0.01076 0.01008 1.96973 A30 1.92486 -0.01367 -0.01368 -0.09984 -0.11261 1.81225 A31 1.93456 0.01348 0.00524 0.02589 0.03074 1.96530 A32 1.81977 0.01237 0.00894 0.05973 0.07019 1.88996 A33 2.01578 -0.00439 -0.00088 -0.00147 -0.00214 2.01364 A34 1.79707 -0.00570 -0.00048 -0.00364 -0.00712 1.78995 A35 2.43959 -0.00269 -0.00833 -0.01441 -0.02580 2.41379 A36 1.93579 -0.00349 -0.00739 0.03072 0.02250 1.95828 A37 1.95541 -0.00635 0.00053 -0.05006 -0.04923 1.90618 A38 1.85958 0.00773 0.00563 0.01588 0.02204 1.88162 A39 1.88462 0.00520 0.00062 0.01291 0.01388 1.89850 A40 1.98695 -0.00311 0.00132 -0.02197 -0.02063 1.96631 A41 1.84073 -0.00020 -0.00037 0.00868 0.00845 1.84919 D1 2.02627 -0.00589 -0.00212 -0.04205 -0.04379 1.98248 D2 -2.03190 -0.00460 -0.00285 -0.03436 -0.03686 -2.06875 D3 -0.00441 -0.00552 -0.00116 -0.03739 -0.03786 -0.04227 D4 -1.99523 0.01054 0.00195 0.02792 0.02926 -1.96596 D5 2.97104 -0.01697 -0.00939 -0.10496 -0.11326 2.85778 D6 2.06285 0.01122 0.00195 0.03719 0.03844 2.10130 D7 0.74594 -0.01629 -0.00938 -0.09570 -0.10408 0.64186 D8 0.03928 0.00517 -0.00150 0.02184 0.01991 0.05919 D9 -1.27763 -0.02234 -0.01283 -0.11104 -0.12262 -1.40025 D10 -0.04037 -0.00074 0.00154 -0.00061 0.00007 -0.04030 D11 -2.72039 0.00299 -0.01061 0.04843 0.03593 -2.68446 D12 2.73817 -0.00360 0.00777 -0.07226 -0.06388 2.67429 D13 0.05815 0.00012 -0.00437 -0.02322 -0.02802 0.03012 D14 -0.06007 -0.00372 0.00355 -0.00021 0.00378 -0.05629 D15 1.34559 0.00111 0.01163 0.02097 0.02980 1.37539 D16 2.84280 -0.00754 0.00762 -0.05932 -0.05188 2.79091 D17 -2.03473 -0.00271 0.01569 -0.03815 -0.02587 -2.06060 D18 -0.03363 0.00349 0.00347 0.03952 0.04213 0.00849 D19 -2.86255 0.00729 -0.00614 0.09172 0.08524 -2.77731 D20 2.50988 -0.01286 0.01795 -0.12983 -0.11197 2.39790 D21 0.59295 -0.00356 0.02049 -0.09067 -0.06991 0.52304 D22 0.09409 -0.00137 -0.00393 -0.00391 -0.00778 0.08632 D23 3.06845 -0.00224 0.00056 -0.01862 -0.01826 3.05019 D24 2.89056 -0.00350 0.00821 -0.04585 -0.03812 2.85243 D25 -0.41827 -0.00438 0.01270 -0.06055 -0.04861 -0.46688 D26 -2.77736 -0.00091 0.00118 0.00325 0.00489 -2.77246 D27 -0.67001 -0.00106 -0.00265 0.00689 0.00400 -0.66601 D28 1.33464 -0.00005 0.00061 0.00076 0.00099 1.33563 D29 0.68791 0.00074 -0.01009 0.04066 0.03139 0.71930 D30 2.79526 0.00060 -0.01392 0.04430 0.03049 2.82575 D31 -1.48328 0.00160 -0.01067 0.03817 0.02748 -1.45580 D32 3.13643 0.00176 -0.00512 0.03750 0.03291 -3.11384 D33 -0.10446 -0.00079 -0.00356 0.01515 0.01118 -0.09328 D34 -0.16483 0.00064 -0.00063 0.02085 0.02046 -0.14437 D35 2.87746 -0.00191 0.00093 -0.00150 -0.00127 2.87619 D36 -3.10146 0.00294 0.00290 0.02757 0.03166 -3.06980 D37 0.33440 0.00328 -0.01059 0.04308 0.03338 0.36778 D38 -0.06398 0.00056 0.00438 0.00625 0.01113 -0.05285 D39 -2.91130 0.00090 -0.00911 0.02176 0.01285 -2.89845 D40 2.24521 -0.00090 0.01751 -0.02681 -0.00849 2.23672 D41 -2.01675 0.00360 0.01989 -0.00946 0.01288 -2.00387 D42 -0.03808 -0.00351 0.01422 -0.05654 -0.04269 -0.08078 D43 -0.61728 -0.00076 0.00468 -0.01306 -0.00794 -0.62522 D44 1.40394 0.00374 0.00706 0.00429 0.01343 1.41738 D45 -2.90057 -0.00337 0.00138 -0.04279 -0.04214 -2.94272 D46 0.02310 0.00510 0.00404 0.08474 0.09271 0.11581 D47 2.13030 0.00101 0.00135 0.08073 0.08303 2.21332 D48 -2.04192 -0.00115 0.00414 0.10265 0.10850 -1.93341 D49 -0.41250 -0.00158 -0.00171 -0.00714 -0.00862 -0.42112 D50 -2.56123 0.00508 0.00174 0.02703 0.02923 -2.53200 D51 1.68444 0.00372 0.00101 0.02063 0.02192 1.70635 D52 -2.66613 -0.00512 -0.00557 -0.04500 -0.05077 -2.71690 D53 1.46832 0.00154 -0.00211 -0.01083 -0.01292 1.45540 D54 -0.56919 0.00018 -0.00284 -0.01722 -0.02023 -0.58943 D55 1.64571 -0.01443 -0.01562 -0.11356 -0.12981 1.51590 D56 -0.50302 -0.00778 -0.01216 -0.07939 -0.09197 -0.59499 D57 -2.54054 -0.00913 -0.01289 -0.08579 -0.09928 -2.63982 Item Value Threshold Converged? Maximum Force 0.038713 0.000450 NO RMS Force 0.007715 0.000300 NO Maximum Displacement 0.530036 0.001800 NO RMS Displacement 0.135275 0.001200 NO Predicted change in Energy=-2.149378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284764 0.213026 -1.310913 2 6 0 -4.324812 -0.077904 -2.340038 3 6 0 -4.038128 1.241867 -2.387210 4 1 0 -1.381351 -0.017169 -1.886256 5 1 0 -4.893971 -0.789483 -2.892701 6 1 0 -4.267129 2.060434 -3.035731 7 1 0 -2.177830 0.234248 -0.219171 8 8 0 -2.800962 1.484134 -1.764968 9 8 0 -3.296135 -0.768206 -1.641526 10 6 0 -5.285074 2.359137 -0.972028 11 1 0 -4.887591 3.376640 -1.019061 12 6 0 -6.298178 1.952756 -1.780250 13 1 0 -6.702025 2.592239 -2.558129 14 6 0 -6.698852 0.556197 -1.744912 15 1 0 -7.487756 0.219639 -2.404849 16 6 0 -5.975238 -0.313406 -0.988319 17 1 0 -6.218139 -1.383764 -0.999816 18 6 0 -5.087916 0.092446 0.151962 19 1 0 -5.298576 -0.464669 1.076373 20 1 0 -4.060418 -0.182425 -0.197431 21 6 0 -4.988976 1.634474 0.311958 22 1 0 -3.964470 1.893422 0.649461 23 1 0 -5.674294 2.028028 1.089155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303375 0.000000 3 C 2.300263 1.351373 0.000000 4 H 1.095520 2.978854 2.982380 0.000000 5 H 3.211703 1.065703 2.261498 3.734688 0.000000 6 H 3.212114 2.249401 1.069146 3.737036 2.921543 7 H 1.097172 3.033982 3.029256 1.864608 3.946290 8 O 1.445110 2.256722 1.405866 2.069763 3.289651 9 O 1.447408 1.422186 2.268697 2.071315 2.029525 10 C 3.704389 2.955119 2.192239 4.660655 3.708876 11 H 4.107108 3.741066 2.674075 4.956177 4.568058 12 C 4.399367 2.886367 2.445730 5.297833 3.275549 13 H 5.169951 3.581671 2.991499 5.964059 3.849292 14 C 4.448628 2.528305 2.821728 5.350191 2.527029 15 H 5.316753 3.177569 3.597943 6.132960 2.825606 16 C 3.741763 2.146278 2.850994 4.690186 2.241085 17 H 4.256519 2.661983 3.683918 5.103712 2.385290 18 C 3.164206 2.611783 2.978358 4.231427 3.175750 19 H 3.904032 3.573467 4.061699 4.931742 4.002844 20 H 2.132878 2.161387 2.612324 3.171252 2.885795 21 C 3.459333 3.225901 2.888557 4.535970 4.019258 22 H 3.080294 3.599039 3.106657 4.093009 4.539699 23 H 4.532491 4.244458 3.921761 5.609391 4.939884 6 7 8 9 10 6 H 0.000000 7 H 3.953875 0.000000 8 O 2.024007 2.083266 0.000000 9 O 3.299672 2.068481 2.309431 0.000000 10 C 2.320411 3.838869 2.750491 3.766216 0.000000 11 H 2.486831 4.225784 2.914100 4.483296 1.093397 12 C 2.390186 4.729430 3.528507 4.054028 1.358215 13 H 2.537644 5.612413 4.132226 4.871636 2.139580 14 C 3.137232 4.782382 4.006872 3.652837 2.417998 15 H 3.762841 5.742187 4.896370 4.373578 3.388545 16 C 3.569964 3.913032 3.729660 2.794837 2.760268 17 H 4.451280 4.421704 4.526301 3.054311 3.857550 18 C 3.835108 2.937081 3.292655 2.677275 2.537737 19 H 4.934513 3.450503 4.255482 3.389525 3.488553 20 H 3.623409 1.928270 2.611670 1.735707 2.925632 21 C 3.451018 3.185164 3.020535 3.529119 1.503805 22 H 3.701368 2.588332 2.711224 3.574850 2.142454 23 H 4.358423 4.141814 4.086304 4.575061 2.123582 11 12 13 14 15 11 H 0.000000 12 C 2.143971 0.000000 13 H 2.505232 1.084954 0.000000 14 C 3.429640 1.453329 2.192442 0.000000 15 H 4.318324 2.192923 2.504017 1.082200 0.000000 16 C 3.847123 2.422175 3.381611 1.360977 2.139721 17 H 4.942892 3.427514 4.297800 2.133003 2.481320 18 C 3.492471 2.942606 4.024786 2.531464 3.508945 19 H 4.394929 3.873427 4.952167 3.310980 4.168895 20 H 3.745161 3.474462 4.499971 3.146680 4.096461 21 C 2.194774 2.488503 3.476960 2.883934 3.953062 22 H 2.415792 3.369452 4.274480 3.872730 4.954180 23 H 2.623401 2.937411 3.831089 3.353796 4.332087 16 17 18 19 20 16 C 0.000000 17 H 1.097634 0.000000 18 C 1.500766 2.187051 0.000000 19 H 2.178005 2.449672 1.099677 0.000000 20 H 2.075860 2.596690 1.119545 1.798686 0.000000 21 C 2.541194 3.513026 1.553460 2.255345 2.103050 22 H 3.405231 4.305704 2.180172 2.742752 2.244008 23 H 3.144643 4.037313 2.229046 2.520885 3.024236 21 22 23 21 C 0.000000 22 H 1.109313 0.000000 23 H 1.108414 1.770579 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 -2.334743 -0.122188 0.307137 2 6 0 -0.613738 0.746162 -0.953673 3 6 0 -0.535835 -0.599902 -1.044502 4 1 0 -3.337699 -0.137383 -0.133334 5 1 0 -0.341345 1.600333 -1.529795 6 1 0 -0.186259 -1.307538 -1.765696 7 1 0 -2.278838 -0.198037 1.400255 8 8 0 -1.561945 -1.189706 -0.285761 9 8 0 -1.683284 1.108125 -0.088996 10 6 0 1.151578 -1.361738 0.129446 11 1 0 1.042080 -2.448085 0.071331 12 6 0 1.893918 -0.671865 -0.774853 13 1 0 2.343506 -1.156017 -1.635431 14 6 0 1.902139 0.779788 -0.705562 15 1 0 2.470495 1.337034 -1.438778 16 6 0 1.082674 1.397033 0.188722 17 1 0 1.022466 2.492771 0.211808 18 6 0 0.506229 0.734602 1.405766 19 1 0 0.684665 1.306185 2.328124 20 1 0 -0.595557 0.722637 1.207510 21 6 0 0.852011 -0.777938 1.482541 22 1 0 -0.006671 -1.318176 1.931298 23 1 0 1.719594 -0.984805 2.140634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8834274 1.1533151 1.0737899 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.1630901402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 0.012757 -0.028031 -0.004494 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.214493511798E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0006 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 0.010634646 0.000333805 -0.002167249 2 6 0.014955204 -0.029002662 -0.025933312 3 6 0.028189012 0.015652688 -0.020765643 4 1 0.002590314 -0.000068108 -0.000036365 5 1 -0.001523160 -0.000956505 -0.006645608 6 1 -0.000966766 0.001127874 -0.004781467 7 1 0.001619527 0.001275275 0.000924213 8 8 0.009835197 0.007034052 0.003110700 9 8 0.008375935 -0.009708025 -0.012653020 10 6 -0.016214434 0.013860437 0.017655197 11 1 0.002115234 -0.002298777 -0.002021891 12 6 -0.018800258 -0.012644171 -0.001256621 13 1 -0.002184776 -0.000558926 0.000228498 14 6 -0.009403586 0.019435211 0.002590336 15 1 -0.000325098 0.000798931 -0.001335140 16 6 -0.026234375 -0.007188333 0.022184139 17 1 0.002751408 0.001197000 -0.001906140 18 6 -0.000634786 0.017459046 -0.000619025 19 1 -0.002632296 0.005556221 -0.000766143 20 1 -0.002718775 -0.010399138 0.028539588 21 6 0.002053341 -0.007153614 0.003934508 22 1 -0.000397491 -0.000623572 0.001665901 23 1 -0.001084017 -0.003128708 0.000054545 ------------------------------------------------------------------- Cartesian Forces: Max 0.029002662 RMS 0.010948265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048443542 RMS 0.008525967 Search for a local minimum. Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-2.15D-02 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 1.4270D+00 1.5337D+00 Trust test= 5.57D-01 RLast= 5.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00900 0.01244 0.01378 0.01573 Eigenvalues --- 0.02011 0.02057 0.02124 0.02369 0.02587 Eigenvalues --- 0.02817 0.02998 0.03638 0.04636 0.05480 Eigenvalues --- 0.06223 0.07273 0.07807 0.08027 0.09073 Eigenvalues --- 0.09246 0.09570 0.10791 0.11085 0.11256 Eigenvalues --- 0.14203 0.14479 0.14922 0.15308 0.15740 Eigenvalues --- 0.15780 0.15965 0.19424 0.20675 0.20788 Eigenvalues --- 0.21534 0.25152 0.28723 0.30441 0.31186 Eigenvalues --- 0.32068 0.32466 0.32758 0.32850 0.33654 Eigenvalues --- 0.34091 0.34864 0.35111 0.35116 0.35156 Eigenvalues --- 0.35173 0.35410 0.36262 0.37406 0.37517 Eigenvalues --- 0.43251 0.47258 0.52703 0.55428 0.58586 Eigenvalues --- 0.740071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10059640D-02 EMin= 4.47279684D-03 Quartic linear search produced a step of -0.23537. Iteration 1 RMS(Cart)= 0.09462085 RMS(Int)= 0.00375555 Iteration 2 RMS(Cart)= 0.00520518 RMS(Int)= 0.00093325 Iteration 3 RMS(Cart)= 0.00002611 RMS(Int)= 0.00093317 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00093317 Iteration 1 RMS(Cart)= 0.00037892 RMS(Int)= 0.00006698 Iteration 2 RMS(Cart)= 0.00004753 RMS(Int)= 0.00007050 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00007139 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00007151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07023 0.00217 -0.00019 0.00508 0.00489 2.07512 R2 2.07335 0.00110 -0.00018 0.00018 0.00000 2.07335 R3 2.73086 0.00367 -0.00027 0.01615 0.01551 2.74637 R4 2.73521 0.01562 0.01123 0.01491 0.02581 2.76101 R5 2.55372 0.03942 0.02005 0.04512 0.06508 2.61881 R6 2.01389 0.00490 0.00118 0.00905 0.01023 2.02412 R7 2.68754 0.00814 0.00951 0.04002 0.04915 2.73670 R8 4.05588 0.04844 0.00000 0.00000 0.00000 4.05588 R9 2.02039 0.00397 -0.00029 0.01063 0.01034 2.03073 R10 2.65670 0.00880 0.00555 0.02010 0.02577 2.68247 R11 4.14273 0.03576 0.00000 0.00000 0.00000 4.14273 R12 3.28001 0.02035 -0.02312 0.23887 0.21636 3.49637 R13 2.06622 -0.00128 0.00044 -0.00132 -0.00088 2.06534 R14 2.56666 0.00971 0.00324 0.01500 0.01820 2.58485 R15 2.84178 0.00913 0.00907 0.00039 0.00946 2.85124 R16 2.05027 0.00032 0.00143 -0.00292 -0.00149 2.04878 R17 2.74639 -0.02050 -0.00876 -0.04138 -0.04984 2.69655 R18 2.04506 0.00080 0.00123 -0.00163 -0.00039 2.04467 R19 2.57187 0.00832 0.00483 0.00766 0.01289 2.58476 R20 2.07423 -0.00176 -0.00077 0.00082 0.00005 2.07428 R21 2.83604 0.00791 0.00355 -0.00639 -0.00319 2.83285 R22 2.07809 -0.00295 0.00179 -0.01135 -0.00956 2.06853 R23 2.11563 0.01108 0.00344 0.00289 0.00681 2.12245 R24 2.93561 -0.01217 -0.00905 -0.03305 -0.04176 2.89386 R25 2.09630 -0.00001 0.00066 -0.00363 -0.00297 2.09333 R26 2.09460 -0.00040 0.00068 -0.00259 -0.00191 2.09269 A1 2.03339 -0.00091 -0.00044 -0.00859 -0.00904 2.02435 A2 1.89060 -0.00074 0.00239 -0.00423 -0.00199 1.88861 A3 1.89000 -0.00070 0.00120 0.00751 0.00885 1.89885 A4 1.90757 -0.00340 -0.00397 0.00397 0.00035 1.90792 A5 1.88441 0.00054 0.00284 -0.00252 0.00039 1.88480 A6 1.84932 0.00599 -0.00222 0.00522 0.00253 1.85184 A7 2.41477 -0.00058 0.01090 -0.02680 -0.01642 2.39836 A8 1.91530 -0.00963 -0.00921 -0.00409 -0.01396 1.90134 A9 1.89327 0.00869 0.00258 0.00918 0.01168 1.90495 A10 2.37959 -0.00361 0.00975 -0.02820 -0.01940 2.36019 A11 1.91722 0.00174 0.00124 -0.00929 -0.00802 1.90920 A12 1.90183 0.00038 -0.00725 0.00528 -0.00325 1.89858 A13 1.87741 -0.00091 0.00438 0.00866 0.01305 1.89046 A14 1.86350 0.00278 0.00581 -0.00342 0.00257 1.86608 A15 1.45941 0.01132 0.00572 0.04117 0.04721 1.50662 A16 1.49706 -0.00464 -0.03258 0.03938 0.00761 1.50467 A17 2.12233 -0.00229 -0.00677 -0.00263 -0.00917 2.11317 A18 1.99719 -0.00081 -0.00658 -0.00418 -0.01063 1.98655 A19 2.10687 0.00220 0.01586 -0.01698 -0.00321 2.10366 A20 2.12696 0.00291 0.00560 0.00433 0.01032 2.13728 A21 2.06996 -0.00263 -0.00567 -0.01608 -0.02411 2.04585 A22 2.07282 -0.00057 0.00043 0.00211 0.00293 2.07575 A23 2.07715 -0.00093 0.00126 0.00565 0.00737 2.08452 A24 2.07251 -0.00108 -0.00841 -0.01211 -0.02208 2.05043 A25 2.12690 0.00191 0.00762 0.00042 0.00812 2.13502 A26 2.09393 -0.00348 -0.00831 -0.00642 -0.01542 2.07851 A27 2.16996 0.00472 0.01774 -0.01702 -0.00353 2.16643 A28 1.98505 -0.00228 -0.00892 -0.00150 -0.01006 1.97500 A29 1.96973 -0.00004 -0.00237 -0.01264 -0.01345 1.95628 A30 1.81225 0.00480 0.02651 -0.03393 -0.00810 1.80416 A31 1.96530 -0.00453 -0.00724 0.01117 0.00129 1.96659 A32 1.88996 -0.00738 -0.01652 0.02077 0.00282 1.89279 A33 2.01364 0.00085 0.00050 -0.01163 -0.01103 2.00261 A34 1.78995 0.00725 0.00168 0.02886 0.03339 1.82334 A35 2.41379 -0.00112 0.00607 -0.07652 -0.06970 2.34410 A36 1.95828 -0.00127 -0.00529 -0.02133 -0.02824 1.93004 A37 1.90618 0.00549 0.01159 0.01189 0.02403 1.93021 A38 1.88162 -0.00209 -0.00519 0.01044 0.00527 1.88690 A39 1.89850 -0.00281 -0.00327 0.01533 0.01305 1.91155 A40 1.96631 0.00066 0.00486 -0.01601 -0.01123 1.95508 A41 1.84919 0.00036 -0.00199 0.00167 -0.00064 1.84855 D1 1.98248 0.00235 0.01031 -0.01351 -0.00342 1.97905 D2 -2.06875 -0.00168 0.00867 -0.02459 -0.01598 -2.08473 D3 -0.04227 0.00046 0.00891 -0.02282 -0.01401 -0.05628 D4 -1.96596 -0.00116 -0.00689 0.03928 0.03279 -1.93317 D5 2.85778 0.00056 0.02666 -0.01575 0.01031 2.86809 D6 2.10130 0.00007 -0.00905 0.04668 0.03796 2.13925 D7 0.64186 0.00179 0.02450 -0.00836 0.01547 0.65733 D8 0.05919 0.00069 -0.00469 0.04064 0.03607 0.09526 D9 -1.40025 0.00241 0.02886 -0.01439 0.01358 -1.38667 D10 -0.04030 0.00164 -0.00002 0.01568 0.01622 -0.02408 D11 -2.68446 0.00520 -0.00846 0.10189 0.09344 -2.59102 D12 2.67429 -0.00221 0.01504 -0.05451 -0.03942 2.63487 D13 0.03012 0.00134 0.00660 0.03170 0.03781 0.06793 D14 -0.05629 -0.00082 -0.00089 -0.04528 -0.04581 -0.10210 D15 1.37539 0.00930 -0.00701 0.01078 0.00588 1.38126 D16 2.79091 -0.00446 0.01221 -0.10212 -0.09032 2.70059 D17 -2.06060 0.00565 0.00609 -0.04606 -0.03863 -2.09922 D18 0.00849 -0.00118 -0.00991 -0.00520 -0.01485 -0.00636 D19 -2.77731 0.00270 -0.02006 0.06546 0.04560 -2.73170 D20 2.39790 0.01319 0.02636 -0.08080 -0.05437 2.34353 D21 0.52304 0.01100 0.01645 -0.06717 -0.05134 0.47171 D22 0.08632 0.00056 0.00183 -0.00195 -0.00040 0.08592 D23 3.05019 -0.00137 0.00430 -0.06495 -0.06055 2.98964 D24 2.85243 -0.00246 0.00897 -0.07857 -0.06927 2.78316 D25 -0.46688 -0.00438 0.01144 -0.14156 -0.12942 -0.59630 D26 -2.77246 0.00180 -0.00115 0.01456 0.01297 -2.75949 D27 -0.66601 0.00118 -0.00094 0.02816 0.02705 -0.63896 D28 1.33563 0.00332 -0.00023 0.04178 0.04188 1.37751 D29 0.71930 0.00497 -0.00739 0.08544 0.07701 0.79631 D30 2.82575 0.00435 -0.00718 0.09904 0.09109 2.91683 D31 -1.45580 0.00649 -0.00647 0.11266 0.10592 -1.34988 D32 -3.11384 0.00223 -0.00775 0.08603 0.07701 -3.03683 D33 -0.09328 0.00140 -0.00263 0.03104 0.02820 -0.06508 D34 -0.14437 0.00074 -0.00482 0.02533 0.01996 -0.12442 D35 2.87619 -0.00009 0.00030 -0.02967 -0.02885 2.84734 D36 -3.06980 -0.00048 -0.00745 0.03199 0.02278 -3.04702 D37 0.36778 0.00435 -0.00786 0.13750 0.12758 0.49536 D38 -0.05285 -0.00154 -0.00262 -0.02430 -0.02768 -0.08053 D39 -2.89845 0.00328 -0.00302 0.08121 0.07712 -2.82133 D40 2.23672 -0.00682 0.00200 -0.19432 -0.19329 2.04343 D41 -2.00387 -0.01276 -0.00303 -0.19611 -0.20114 -2.20501 D42 -0.08078 -0.00366 0.01005 -0.17611 -0.16616 -0.24694 D43 -0.62522 -0.00199 0.00187 -0.09408 -0.09305 -0.71828 D44 1.41738 -0.00793 -0.00316 -0.09587 -0.10091 1.31647 D45 -2.94272 0.00117 0.00992 -0.07587 -0.06593 -3.00865 D46 0.11581 0.00724 -0.02182 0.12149 0.09593 0.21174 D47 2.21332 0.00619 -0.01954 0.09895 0.07754 2.29086 D48 -1.93341 0.00754 -0.02554 0.11074 0.08439 -1.84902 D49 -0.42112 0.00159 0.00203 0.06699 0.06907 -0.35205 D50 -2.53200 -0.00259 -0.00688 0.05531 0.04844 -2.48357 D51 1.70635 -0.00161 -0.00516 0.05293 0.04763 1.75398 D52 -2.71690 0.00536 0.01195 0.08581 0.09793 -2.61897 D53 1.45540 0.00119 0.00304 0.07412 0.07730 1.53270 D54 -0.58943 0.00216 0.00476 0.07174 0.07649 -0.51294 D55 1.51590 0.00917 0.03055 0.04762 0.07826 1.59416 D56 -0.59499 0.00500 0.02165 0.03594 0.05763 -0.53735 D57 -2.63982 0.00598 0.02337 0.03355 0.05682 -2.58299 Item Value Threshold Converged? Maximum Force 0.039553 0.000450 NO RMS Force 0.006557 0.000300 NO Maximum Displacement 0.333286 0.001800 NO RMS Displacement 0.093744 0.001200 NO Predicted change in Energy=-1.630293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199198 0.133069 -1.343771 2 6 0 -4.301598 -0.023693 -2.353132 3 6 0 -3.935608 1.312918 -2.351999 4 1 0 -1.326169 -0.130300 -1.955571 5 1 0 -4.877664 -0.683109 -2.970070 6 1 0 -4.103112 2.150319 -3.004307 7 1 0 -2.046217 0.120937 -0.257386 8 8 0 -2.657513 1.451038 -1.750013 9 8 0 -3.288585 -0.788989 -1.656424 10 6 0 -5.342531 2.323769 -1.008623 11 1 0 -4.938195 3.334900 -1.101504 12 6 0 -6.424900 1.925863 -1.744252 13 1 0 -6.878392 2.556929 -2.500241 14 6 0 -6.767865 0.541314 -1.704301 15 1 0 -7.554998 0.169747 -2.347003 16 6 0 -5.944748 -0.292731 -0.998810 17 1 0 -6.131853 -1.374030 -1.024186 18 6 0 -5.122510 0.135831 0.179109 19 1 0 -5.416327 -0.383332 1.096893 20 1 0 -4.083773 -0.190337 -0.096765 21 6 0 -5.023953 1.658603 0.307650 22 1 0 -4.007208 1.936315 0.648523 23 1 0 -5.719668 2.056633 1.071780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.337407 0.000000 3 C 2.328881 1.385814 0.000000 4 H 1.098108 3.003763 3.008189 0.000000 5 H 3.238083 1.071118 2.292074 3.734692 0.000000 6 H 3.232888 2.278103 1.074618 3.743324 2.937587 7 H 1.097170 3.082176 3.062355 1.861564 4.002779 8 O 1.453315 2.289454 1.419504 2.077344 3.312430 9 O 1.461064 1.448197 2.306616 2.091515 2.064473 10 C 3.846041 2.898590 2.192239 4.801075 3.620040 11 H 4.220488 3.640327 2.580180 5.077772 4.431659 12 C 4.607717 2.946170 2.634697 5.501774 3.271590 13 H 5.395126 3.649812 3.198362 6.192337 3.836861 14 C 4.601018 2.612028 3.006088 5.488739 2.583456 15 H 5.449075 3.259151 3.795635 6.248324 2.878140 16 C 3.785426 2.146279 2.906178 4.719432 2.275287 17 H 4.223655 2.634263 3.715679 5.050637 2.415953 18 C 3.296199 2.666756 3.033279 4.363472 3.263118 19 H 4.071049 3.643437 4.118817 5.109888 4.113419 20 H 2.282814 2.272974 2.714371 3.326130 3.021419 21 C 3.610220 3.229811 2.894431 4.689984 4.030939 22 H 3.238801 3.596975 3.065434 4.270851 4.551186 23 H 4.682808 4.250729 3.931697 5.766312 4.954968 6 7 8 9 10 6 H 0.000000 7 H 3.986825 0.000000 8 O 2.037647 2.090642 0.000000 9 O 3.334633 2.080565 2.329105 0.000000 10 C 2.355631 4.035159 2.919014 3.785182 0.000000 11 H 2.391914 4.405182 3.028368 4.476115 1.092933 12 C 2.651192 4.964009 3.797196 4.149049 1.367846 13 H 2.849842 5.857847 4.427376 4.979349 2.153638 14 C 3.373400 4.956232 4.210070 3.725237 2.385936 15 H 4.033638 5.891990 5.097398 4.427002 3.365424 16 C 3.658160 3.989909 3.796176 2.780994 2.684927 17 H 4.523020 4.417616 4.536394 2.970887 3.781136 18 C 3.902752 3.107142 3.395216 2.754588 2.499237 19 H 4.996375 3.666880 4.368163 3.503227 3.430311 20 H 3.732673 2.067444 2.731585 1.850201 2.955789 21 C 3.472578 3.398617 3.142786 3.586056 1.508812 22 H 3.660350 2.821658 2.794664 3.640945 2.163178 23 H 4.385945 4.359798 4.207856 4.631503 2.131119 11 12 13 14 15 11 H 0.000000 12 C 2.146813 0.000000 13 H 2.515168 1.084167 0.000000 14 C 3.393403 1.426954 2.169895 0.000000 15 H 4.291517 2.173562 2.485944 1.081992 0.000000 16 C 3.766086 2.389223 3.353588 1.367798 2.150445 17 H 4.858479 3.390231 4.264798 2.129697 2.481619 18 C 3.450795 2.932533 4.015439 2.533543 3.507048 19 H 4.345896 3.797592 4.870538 3.244736 4.091482 20 H 3.763886 3.559971 4.597181 3.213073 4.152425 21 C 2.191585 2.498877 3.482842 2.887475 3.958543 22 H 2.425979 3.401576 4.306225 3.886262 4.967972 23 H 2.639665 2.905941 3.788439 3.331896 4.314725 16 17 18 19 20 16 C 0.000000 17 H 1.097661 0.000000 18 C 1.499077 2.178617 0.000000 19 H 2.163194 2.447945 1.094617 0.000000 20 H 2.070603 2.540841 1.123151 1.799380 0.000000 21 C 2.522381 3.492576 1.531362 2.224041 2.113308 22 H 3.381776 4.274395 2.169329 2.750893 2.254765 23 H 3.139667 4.041338 2.200667 2.458876 3.015049 21 22 23 21 C 0.000000 22 H 1.107740 0.000000 23 H 1.107402 1.768089 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 -2.432747 -0.029265 0.310793 2 6 0 -0.615395 0.682277 -0.975445 3 6 0 -0.620856 -0.703471 -0.987739 4 1 0 -3.424956 0.002765 -0.158608 5 1 0 -0.326548 1.475669 -1.634529 6 1 0 -0.342328 -1.461211 -1.697003 7 1 0 -2.420665 -0.068630 1.407190 8 8 0 -1.716375 -1.177242 -0.219383 9 8 0 -1.676136 1.148795 -0.106846 10 6 0 1.182052 -1.324694 0.093703 11 1 0 1.042288 -2.405388 0.009638 12 6 0 2.004007 -0.650038 -0.766664 13 1 0 2.487145 -1.132771 -1.608664 14 6 0 1.981250 0.775535 -0.708177 15 1 0 2.541862 1.346593 -1.436403 16 6 0 1.085453 1.357990 0.145734 17 1 0 0.982182 2.450782 0.146821 18 6 0 0.585437 0.717296 1.405388 19 1 0 0.868691 1.285874 2.296832 20 1 0 -0.531288 0.763168 1.294532 21 6 0 0.902145 -0.779458 1.472428 22 1 0 0.053329 -1.316928 1.939039 23 1 0 1.782297 -0.989386 2.110865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9144767 1.0862749 1.0159043 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5952359045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.008971 -0.005517 0.007217 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.817986819885E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0002 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 -0.004815154 -0.000576940 -0.004428516 2 6 0.025637841 -0.006896409 -0.006259146 3 6 0.015586645 -0.012962457 -0.008048302 4 1 -0.000150198 0.000041733 0.000054626 5 1 0.001169875 0.002497718 -0.002764392 6 1 -0.002543482 -0.001303902 0.000503004 7 1 -0.000001964 0.001006911 -0.000196926 8 8 -0.002870491 -0.000375626 0.001823027 9 8 -0.000809229 0.010636853 -0.015514955 10 6 -0.004678454 0.019252623 0.013666327 11 1 0.000683337 -0.000970992 -0.001280242 12 6 -0.004369371 -0.005814135 -0.006465896 13 1 -0.001531837 0.001485368 0.001138437 14 6 -0.005991201 0.010222276 -0.001447253 15 1 -0.001063556 -0.000759093 -0.000773782 16 6 -0.022487014 -0.014724027 0.016338986 17 1 0.003492610 0.000412210 -0.002623543 18 6 0.008379777 0.004229357 -0.006057304 19 1 -0.002467423 0.002268228 0.002022449 20 1 -0.000809960 -0.008008338 0.020540722 21 6 0.000871698 0.000666068 -0.000861389 22 1 0.000065428 0.000634985 0.000192657 23 1 -0.001297877 -0.000962411 0.000441411 ------------------------------------------------------------------- Cartesian Forces: Max 0.025637841 RMS 0.007729385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020695101 RMS 0.004069643 Search for a local minimum. Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.33D-02 DEPred=-1.63D-02 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 2.4000D+00 1.8724D+00 Trust test= 8.14D-01 RLast= 6.24D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00948 0.01250 0.01522 0.01673 Eigenvalues --- 0.02076 0.02157 0.02333 0.02569 0.02736 Eigenvalues --- 0.02959 0.03350 0.03728 0.04827 0.05598 Eigenvalues --- 0.06240 0.07378 0.07706 0.07778 0.08001 Eigenvalues --- 0.08957 0.09214 0.10492 0.10826 0.11137 Eigenvalues --- 0.13942 0.14059 0.14566 0.14873 0.15546 Eigenvalues --- 0.15769 0.15846 0.19310 0.20237 0.20956 Eigenvalues --- 0.21969 0.24797 0.28714 0.30242 0.31126 Eigenvalues --- 0.32066 0.32445 0.32590 0.32762 0.32993 Eigenvalues --- 0.34046 0.34756 0.35105 0.35122 0.35155 Eigenvalues --- 0.35160 0.35307 0.36330 0.37412 0.37495 Eigenvalues --- 0.42739 0.48967 0.52094 0.52994 0.59640 Eigenvalues --- 0.814891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.02045906D-03 EMin= 4.85173323D-03 Quartic linear search produced a step of 0.16936. Iteration 1 RMS(Cart)= 0.04194918 RMS(Int)= 0.00509513 Iteration 2 RMS(Cart)= 0.01445729 RMS(Int)= 0.00128190 Iteration 3 RMS(Cart)= 0.00022623 RMS(Int)= 0.00127879 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00127879 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127879 Iteration 1 RMS(Cart)= 0.00090977 RMS(Int)= 0.00015961 Iteration 2 RMS(Cart)= 0.00011756 RMS(Int)= 0.00016835 Iteration 3 RMS(Cart)= 0.00001519 RMS(Int)= 0.00017068 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00017100 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07512 -0.00016 0.00083 0.00020 0.00103 2.07615 R2 2.07335 -0.00021 0.00000 -0.00104 -0.00104 2.07231 R3 2.74637 -0.00255 0.00263 -0.01148 -0.00942 2.73695 R4 2.76101 -0.00380 0.00437 -0.00847 -0.00443 2.75658 R5 2.61881 -0.00554 0.01102 -0.00332 0.00722 2.62603 R6 2.02412 -0.00057 0.00173 0.00004 0.00177 2.02590 R7 2.73670 -0.01545 0.00832 -0.02623 -0.01797 2.71873 R8 4.05588 0.02070 0.00000 0.00000 0.00000 4.05588 R9 2.03073 -0.00092 0.00175 -0.00044 0.00131 2.03204 R10 2.68247 -0.00403 0.00437 -0.01224 -0.00783 2.67464 R11 4.14273 0.01737 0.00000 0.00000 0.00000 4.14273 R12 3.49637 0.01201 0.03664 0.12442 0.16034 3.65671 R13 2.06534 -0.00054 -0.00015 -0.00195 -0.00210 2.06324 R14 2.58485 0.00874 0.00308 0.02022 0.02256 2.60741 R15 2.85124 0.00355 0.00160 0.01101 0.01189 2.86313 R16 2.04878 0.00071 -0.00025 0.00178 0.00153 2.05031 R17 2.69655 0.00076 -0.00844 -0.00706 -0.01548 2.68107 R18 2.04467 0.00149 -0.00007 0.00340 0.00334 2.04800 R19 2.58476 0.01176 0.00218 0.02122 0.02423 2.60899 R20 2.07428 -0.00094 0.00001 -0.00224 -0.00223 2.07204 R21 2.83285 0.00846 -0.00054 0.02912 0.02905 2.86190 R22 2.06853 0.00128 -0.00162 0.00141 -0.00021 2.06832 R23 2.12245 0.00389 0.00115 0.01076 0.01124 2.13369 R24 2.89386 0.00573 -0.00707 0.01341 0.00766 2.90152 R25 2.09333 0.00028 -0.00050 -0.00027 -0.00078 2.09255 R26 2.09269 0.00077 -0.00032 0.00190 0.00157 2.09426 A1 2.02435 0.00002 -0.00153 -0.00151 -0.00311 2.02124 A2 1.88861 0.00089 -0.00034 -0.00205 -0.00258 1.88602 A3 1.89885 0.00024 0.00150 0.00039 0.00192 1.90077 A4 1.90792 -0.00143 0.00006 -0.01005 -0.00953 1.89839 A5 1.88480 0.00060 0.00007 0.00266 0.00298 1.88778 A6 1.85184 -0.00036 0.00043 0.01199 0.01177 1.86362 A7 2.39836 -0.00248 -0.00278 -0.02647 -0.02948 2.36888 A8 1.90134 0.00114 -0.00236 -0.00719 -0.01096 1.89038 A9 1.90495 0.00165 0.00198 0.02314 0.02516 1.93011 A10 2.36019 -0.00235 -0.00329 -0.02124 -0.02499 2.33520 A11 1.90920 0.00133 -0.00136 0.01615 0.01560 1.92480 A12 1.89858 0.00138 -0.00055 0.01427 0.01332 1.91190 A13 1.89046 -0.00375 0.00221 -0.02011 -0.01828 1.87217 A14 1.86608 0.00154 0.00044 -0.00072 0.00077 1.86685 A15 1.50662 -0.00396 0.00800 0.03734 0.04782 1.55445 A16 1.50467 0.00039 0.00129 0.01566 0.01663 1.52130 A17 2.11317 0.00131 -0.00155 0.00986 0.00837 2.12153 A18 1.98655 0.00307 -0.00180 0.01564 0.01384 2.00039 A19 2.10366 -0.00466 -0.00054 -0.01634 -0.01702 2.08664 A20 2.13728 -0.00134 0.00175 -0.00471 -0.00293 2.13435 A21 2.04585 0.00186 -0.00408 0.01294 0.00777 2.05362 A22 2.07575 -0.00012 0.00050 0.00145 0.00213 2.07788 A23 2.08452 -0.00108 0.00125 -0.00450 -0.00366 2.08086 A24 2.05043 0.00239 -0.00374 0.01310 0.01026 2.06069 A25 2.13502 -0.00135 0.00137 -0.00905 -0.00823 2.12680 A26 2.07851 0.00213 -0.00261 0.01600 0.01266 2.09117 A27 2.16643 -0.00372 -0.00060 -0.01436 -0.01569 2.15074 A28 1.97500 0.00177 -0.00170 0.01437 0.01281 1.98780 A29 1.95628 -0.00040 -0.00228 -0.02554 -0.02636 1.92992 A30 1.80416 0.00660 -0.00137 0.04085 0.03531 1.83947 A31 1.96659 -0.00183 0.00022 -0.00386 -0.00572 1.96087 A32 1.89279 -0.00075 0.00048 -0.01212 -0.01199 1.88080 A33 2.00261 -0.00038 -0.00187 -0.03136 -0.03609 1.96652 A34 1.82334 -0.00255 0.00566 0.04563 0.05585 1.87920 A35 2.34410 0.00108 -0.01180 -0.05809 -0.07271 2.27139 A36 1.93004 0.00523 -0.00478 0.02038 0.01717 1.94720 A37 1.93021 -0.00103 0.00407 0.00757 0.01083 1.94104 A38 1.88690 -0.00205 0.00089 -0.01374 -0.01348 1.87342 A39 1.91155 -0.00148 0.00221 0.00775 0.00963 1.92118 A40 1.95508 -0.00189 -0.00190 -0.02460 -0.02740 1.92768 A41 1.84855 0.00098 -0.00011 0.00163 0.00185 1.85040 D1 1.97905 0.00010 -0.00058 -0.01945 -0.02018 1.95887 D2 -2.08473 -0.00024 -0.00271 -0.02958 -0.03219 -2.11692 D3 -0.05628 -0.00043 -0.00237 -0.02505 -0.02722 -0.08349 D4 -1.93317 -0.00005 0.00555 0.00690 0.01246 -1.92071 D5 2.86809 0.00091 0.00175 -0.02122 -0.01966 2.84843 D6 2.13925 -0.00063 0.00643 0.00675 0.01308 2.15233 D7 0.65733 0.00033 0.00262 -0.02137 -0.01904 0.63829 D8 0.09526 0.00092 0.00611 0.01095 0.01661 0.11186 D9 -1.38667 0.00188 0.00230 -0.01716 -0.01551 -1.40218 D10 -0.02408 0.00047 0.00275 0.02714 0.03040 0.00632 D11 -2.59102 -0.00117 0.01583 -0.00219 0.01345 -2.57757 D12 2.63487 0.00215 -0.00668 0.00463 -0.00254 2.63233 D13 0.06793 0.00051 0.00640 -0.02470 -0.01950 0.04844 D14 -0.10210 -0.00085 -0.00776 0.00932 0.00258 -0.09952 D15 1.38126 -0.00503 0.00100 0.05344 0.05778 1.43905 D16 2.70059 -0.00087 -0.01530 -0.01881 -0.03502 2.66557 D17 -2.09922 -0.00505 -0.00654 0.02531 0.02018 -2.07904 D18 -0.00636 0.00015 -0.00252 0.03128 0.02925 0.02289 D19 -2.73170 0.00029 0.00772 0.02287 0.03037 -2.70133 D20 2.34353 -0.00750 -0.00921 -0.20211 -0.21222 2.13131 D21 0.47171 -0.00936 -0.00869 -0.19668 -0.20850 0.26320 D22 0.08592 -0.00081 -0.00007 -0.05362 -0.05379 0.03212 D23 2.98964 0.00114 -0.01025 -0.00670 -0.01696 2.97268 D24 2.78316 -0.00080 -0.01173 -0.02562 -0.03664 2.74652 D25 -0.59630 0.00115 -0.02192 0.02130 0.00019 -0.59611 D26 -2.75949 0.00041 0.00220 0.00740 0.00907 -2.75042 D27 -0.63896 0.00136 0.00458 0.03592 0.04091 -0.59805 D28 1.37751 0.00080 0.00709 0.03410 0.04118 1.41869 D29 0.79631 0.00065 0.01304 -0.01803 -0.00630 0.79001 D30 2.91683 0.00160 0.01543 0.01049 0.02555 2.94238 D31 -1.34988 0.00104 0.01794 0.00867 0.02581 -1.32407 D32 -3.03683 -0.00024 0.01304 -0.00182 0.01074 -3.02609 D33 -0.06508 -0.00060 0.00478 -0.00552 -0.00019 -0.06526 D34 -0.12442 0.00146 0.00338 0.04243 0.04559 -0.07882 D35 2.84734 0.00109 -0.00489 0.03873 0.03466 2.88200 D36 -3.04702 0.00156 0.00386 0.04507 0.04729 -2.99973 D37 0.49536 0.00055 0.02161 -0.00711 0.01333 0.50868 D38 -0.08053 0.00122 -0.00469 0.04182 0.03660 -0.04393 D39 -2.82133 0.00022 0.01306 -0.01036 0.00263 -2.81870 D40 2.04343 -0.00221 -0.03274 -0.06222 -0.09588 1.94755 D41 -2.20501 0.00050 -0.03407 -0.06506 -0.10275 -2.30776 D42 -0.24694 0.00036 -0.02814 0.00885 -0.01923 -0.26616 D43 -0.71828 -0.00332 -0.01576 -0.11250 -0.12848 -0.84676 D44 1.31647 -0.00062 -0.01709 -0.11533 -0.13535 1.18112 D45 -3.00865 -0.00076 -0.01117 -0.04143 -0.05183 -3.06047 D46 0.21174 -0.00044 0.01625 0.16858 0.18081 0.39255 D47 2.29086 0.00215 0.01313 0.15469 0.16288 2.45374 D48 -1.84902 -0.00013 0.01429 0.13717 0.14528 -1.70374 D49 -0.35205 -0.00168 0.01170 -0.00062 0.01235 -0.33970 D50 -2.48357 -0.00282 0.00820 -0.02860 -0.01975 -2.50332 D51 1.75398 -0.00194 0.00807 -0.02064 -0.01151 1.74247 D52 -2.61897 0.00100 0.01659 0.06901 0.08534 -2.53363 D53 1.53270 -0.00015 0.01309 0.04103 0.05324 1.58594 D54 -0.51294 0.00073 0.01295 0.04899 0.06148 -0.45146 D55 1.59416 0.00383 0.01325 0.07062 0.08386 1.67802 D56 -0.53735 0.00269 0.00976 0.04264 0.05176 -0.48559 D57 -2.58299 0.00357 0.00962 0.05061 0.06000 -2.52299 Item Value Threshold Converged? Maximum Force 0.015296 0.000450 NO RMS Force 0.003262 0.000300 NO Maximum Displacement 0.191716 0.001800 NO RMS Displacement 0.046890 0.001200 NO Predicted change in Energy=-5.614728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177586 0.163568 -1.369826 2 6 0 -4.284240 -0.073649 -2.333133 3 6 0 -3.947137 1.274417 -2.345827 4 1 0 -1.311144 -0.067680 -2.004521 5 1 0 -4.843984 -0.730945 -2.968708 6 1 0 -4.158071 2.088025 -3.016530 7 1 0 -1.992580 0.158320 -0.288936 8 8 0 -2.677710 1.468358 -1.750694 9 8 0 -3.240574 -0.794165 -1.653837 10 6 0 -5.320110 2.338950 -1.008805 11 1 0 -4.896073 3.339957 -1.110038 12 6 0 -6.419673 1.942990 -1.742276 13 1 0 -6.894617 2.591725 -2.470801 14 6 0 -6.775530 0.570040 -1.706763 15 1 0 -7.565861 0.211319 -2.355781 16 6 0 -5.957726 -0.295145 -1.007655 17 1 0 -6.127676 -1.376548 -1.070518 18 6 0 -5.133815 0.127654 0.190668 19 1 0 -5.517779 -0.336404 1.104544 20 1 0 -4.099344 -0.284333 0.003568 21 6 0 -5.013554 1.653900 0.307353 22 1 0 -4.006586 1.928675 0.677075 23 1 0 -5.731216 2.042632 1.057043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.328567 0.000000 3 C 2.306052 1.389634 0.000000 4 H 1.098651 2.991207 2.977612 0.000000 5 H 3.235160 1.072057 2.283373 3.721631 0.000000 6 H 3.215197 2.270636 1.075311 3.711634 2.901613 7 H 1.096621 3.079652 3.049061 1.859748 4.012789 8 O 1.448330 2.301730 1.415360 2.071555 3.318620 9 O 1.458719 1.438688 2.292840 2.091282 2.074562 10 C 3.839021 2.940664 2.192239 4.780703 3.673169 11 H 4.188927 3.677364 2.587297 5.026311 4.475445 12 C 4.615232 2.996001 2.631482 5.496238 3.337193 13 H 5.418347 3.733262 3.230875 6.202018 3.936133 14 C 4.628157 2.648246 2.984017 5.509525 2.648761 15 H 5.477947 3.294049 3.771663 6.270782 2.944852 16 C 3.825055 2.146278 2.880399 4.757752 2.296970 17 H 4.250265 2.586503 3.661800 5.077841 2.380712 18 C 3.343012 2.670557 3.026067 4.412463 3.286769 19 H 4.186810 3.661733 4.119068 5.237774 4.147415 20 H 2.404160 2.353454 2.823566 3.442880 3.096510 21 C 3.616177 3.238594 2.884547 4.692167 4.055714 22 H 3.263533 3.625982 3.093465 4.294391 4.589831 23 H 4.695621 4.250374 3.918241 5.776125 4.968559 6 7 8 9 10 6 H 0.000000 7 H 3.981569 0.000000 8 O 2.043967 2.079023 0.000000 9 O 3.317493 2.080306 2.333497 0.000000 10 C 2.333293 4.042996 2.879342 3.815357 0.000000 11 H 2.397226 4.384894 2.972282 4.486352 1.091820 12 C 2.599923 4.989629 3.771954 4.196011 1.379784 13 H 2.835528 5.891687 4.422988 5.048140 2.163424 14 C 3.297099 5.005633 4.195359 3.789429 2.394668 15 H 3.946093 5.944420 5.083336 4.495757 3.374101 16 C 3.599145 4.055191 3.797441 2.837162 2.710169 17 H 4.435039 4.479476 4.523095 3.002463 3.802748 18 C 3.883459 3.177786 3.405705 2.799341 2.522552 19 H 4.970907 3.822770 4.413110 3.606089 3.415090 20 H 3.840902 2.172546 2.858392 1.935047 3.065417 21 C 3.459554 3.423245 3.118677 3.603158 1.515105 22 H 3.700143 2.850185 2.805684 3.665212 2.176204 23 H 4.367017 4.397691 4.187729 4.647535 2.127097 11 12 13 14 15 11 H 0.000000 12 C 2.161620 0.000000 13 H 2.530950 1.084978 0.000000 14 C 3.400130 1.418763 2.164520 0.000000 15 H 4.297444 2.165369 2.475911 1.083757 0.000000 16 C 3.788345 2.400482 3.369360 1.380617 2.158715 17 H 4.874815 3.399390 4.277404 2.147959 2.498319 18 C 3.473794 2.947057 4.031810 2.547779 3.522251 19 H 4.336649 3.756785 4.822107 3.210456 4.058139 20 H 3.874322 3.659626 4.712511 3.288945 4.222433 21 C 2.205807 2.502343 3.483684 2.887209 3.960757 22 H 2.444724 3.417082 4.323134 3.898156 4.981563 23 H 2.660217 2.884456 3.755088 3.301173 4.285674 16 17 18 19 20 16 C 0.000000 17 H 1.096479 0.000000 18 C 1.514452 2.200221 0.000000 19 H 2.157925 2.486920 1.094508 0.000000 20 H 2.115720 2.541795 1.129101 1.796334 0.000000 21 C 2.533670 3.510471 1.535416 2.202514 2.164442 22 H 3.404502 4.298558 2.179659 2.756268 2.315085 23 H 3.127216 4.046540 2.185093 2.389063 3.031101 21 22 23 21 C 0.000000 22 H 1.107330 0.000000 23 H 1.108235 1.769663 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 -2.444073 -0.073759 0.293466 2 6 0 -0.643332 0.736897 -0.940388 3 6 0 -0.616173 -0.651648 -0.988215 4 1 0 -3.426875 -0.067714 -0.197550 5 1 0 -0.377093 1.533277 -1.606874 6 1 0 -0.305408 -1.364811 -1.730588 7 1 0 -2.457575 -0.141658 1.387900 8 8 0 -1.685774 -1.189598 -0.233360 9 8 0 -1.722648 1.138430 -0.078023 10 6 0 1.173060 -1.341206 0.074358 11 1 0 1.013619 -2.416516 -0.027421 12 6 0 2.007128 -0.650778 -0.780885 13 1 0 2.517984 -1.133495 -1.607437 14 6 0 1.994851 0.766240 -0.711623 15 1 0 2.556564 1.336592 -1.442173 16 6 0 1.096301 1.366890 0.147406 17 1 0 0.967608 2.455613 0.127735 18 6 0 0.602715 0.713806 1.421541 19 1 0 0.987074 1.243201 2.299013 20 1 0 -0.519285 0.839466 1.407555 21 6 0 0.902641 -0.791538 1.460100 22 1 0 0.070073 -1.332558 1.950313 23 1 0 1.802000 -0.991479 2.076024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9086190 1.0786319 1.0064408 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 382.7301037131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007138 -0.001626 -0.001981 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.172279519597E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 -0.001201727 -0.002350222 0.000235624 2 6 0.020513023 -0.000109594 -0.004696044 3 6 0.010169771 -0.006165705 -0.009494449 4 1 -0.000148391 -0.000779356 0.000039660 5 1 0.001363393 0.001584904 -0.000861539 6 1 -0.001110699 -0.001233507 0.000037139 7 1 -0.000033490 0.000102189 0.000361571 8 8 -0.004718182 -0.000934978 -0.000590139 9 8 -0.002368361 0.006813192 -0.010520150 10 6 -0.008587254 0.007547645 0.010013902 11 1 -0.000093410 -0.001869474 -0.000715177 12 6 0.002093109 0.000448851 0.000866609 13 1 -0.000073741 0.001132494 0.000822536 14 6 0.000906784 -0.000800130 0.003054884 15 1 -0.000582366 -0.001000868 0.000199363 16 6 -0.013587919 -0.003351826 0.011824722 17 1 0.001735118 0.002188526 -0.000548442 18 6 0.004031628 0.000469948 -0.011518814 19 1 -0.001863465 0.000409892 0.002810211 20 1 -0.006064510 -0.002310436 0.014006497 21 6 0.000636344 0.000041708 -0.004827535 22 1 -0.000312732 0.000090403 -0.001375896 23 1 -0.000702922 0.000076345 0.000875469 ------------------------------------------------------------------- Cartesian Forces: Max 0.020513023 RMS 0.005248220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016877029 RMS 0.002510210 Search for a local minimum. Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.46D-03 DEPred=-5.61D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 3.1489D+00 1.7289D+00 Trust test= 1.15D+00 RLast= 5.76D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00966 0.01244 0.01464 0.01697 Eigenvalues --- 0.02057 0.02139 0.02255 0.02630 0.02674 Eigenvalues --- 0.03117 0.03261 0.03838 0.04922 0.05670 Eigenvalues --- 0.06175 0.06509 0.07496 0.07660 0.07943 Eigenvalues --- 0.08818 0.09343 0.10310 0.10959 0.11177 Eigenvalues --- 0.13460 0.13972 0.14633 0.14992 0.15457 Eigenvalues --- 0.15689 0.15876 0.19295 0.20253 0.21395 Eigenvalues --- 0.21734 0.24476 0.28755 0.30242 0.31680 Eigenvalues --- 0.32063 0.32445 0.32748 0.32799 0.34039 Eigenvalues --- 0.34600 0.34798 0.35109 0.35140 0.35151 Eigenvalues --- 0.35307 0.35733 0.36898 0.37413 0.37527 Eigenvalues --- 0.43119 0.47534 0.52021 0.55731 0.59246 Eigenvalues --- 0.794301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.62812776D-03 EMin= 3.84971591D-03 Quartic linear search produced a step of 0.65606. Iteration 1 RMS(Cart)= 0.06230863 RMS(Int)= 0.01038846 Iteration 2 RMS(Cart)= 0.03021434 RMS(Int)= 0.00277241 Iteration 3 RMS(Cart)= 0.00077662 RMS(Int)= 0.00274647 Iteration 4 RMS(Cart)= 0.00000864 RMS(Int)= 0.00274647 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00274647 Iteration 1 RMS(Cart)= 0.00202885 RMS(Int)= 0.00035662 Iteration 2 RMS(Cart)= 0.00027076 RMS(Int)= 0.00037672 Iteration 3 RMS(Cart)= 0.00003623 RMS(Int)= 0.00038227 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00038306 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00038317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00002 0.00067 0.00075 0.00143 2.07758 R2 2.07231 0.00035 -0.00068 0.00185 0.00117 2.07348 R3 2.73695 0.00109 -0.00618 0.01047 0.00344 2.74039 R4 2.75658 -0.00329 -0.00291 -0.01164 -0.01522 2.74136 R5 2.62603 -0.00357 0.00474 -0.00719 -0.00367 2.62236 R6 2.02590 -0.00117 0.00116 -0.00348 -0.00232 2.02358 R7 2.71873 -0.00779 -0.01179 -0.01469 -0.02596 2.69277 R8 4.05588 0.01688 0.00000 0.00000 0.00000 4.05588 R9 2.03204 -0.00074 0.00086 -0.00124 -0.00037 2.03167 R10 2.67464 -0.00352 -0.00514 -0.00739 -0.01224 2.66240 R11 4.14273 0.01198 0.00000 0.00000 0.00000 4.14273 R12 3.65671 0.00718 0.10519 0.08290 0.18428 3.84098 R13 2.06324 -0.00168 -0.00138 -0.00708 -0.00845 2.05479 R14 2.60741 -0.00266 0.01480 -0.00762 0.00640 2.61382 R15 2.86313 -0.00396 0.00780 -0.02109 -0.01460 2.84853 R16 2.05031 0.00016 0.00101 -0.00021 0.00080 2.05111 R17 2.68107 0.00167 -0.01016 0.00215 -0.00732 2.67375 R18 2.04800 0.00064 0.00219 0.00190 0.00409 2.05209 R19 2.60899 -0.00173 0.01589 -0.00715 0.01023 2.61921 R20 2.07204 -0.00240 -0.00147 -0.00950 -0.01097 2.06108 R21 2.86190 -0.00388 0.01906 -0.02552 -0.00581 2.85609 R22 2.06832 0.00283 -0.00014 0.01086 0.01073 2.07905 R23 2.13369 -0.00447 0.00738 -0.03103 -0.02604 2.10765 R24 2.90152 -0.00007 0.00503 -0.00619 0.00066 2.90218 R25 2.09255 -0.00072 -0.00051 -0.00398 -0.00448 2.08807 R26 2.09426 0.00107 0.00103 0.00429 0.00533 2.09959 A1 2.02124 0.00003 -0.00204 0.00067 -0.00147 2.01976 A2 1.88602 0.00019 -0.00170 0.00233 0.00060 1.88662 A3 1.90077 -0.00014 0.00126 -0.00591 -0.00460 1.89618 A4 1.89839 0.00101 -0.00626 0.00952 0.00403 1.90242 A5 1.88778 0.00011 0.00195 0.00075 0.00330 1.89108 A6 1.86362 -0.00133 0.00772 -0.00821 -0.00198 1.86164 A7 2.36888 -0.00235 -0.01934 -0.02838 -0.04854 2.32034 A8 1.89038 0.00284 -0.00719 0.01424 0.00378 1.89415 A9 1.93011 -0.00069 0.01651 -0.00623 0.00955 1.93966 A10 2.33520 -0.00048 -0.01640 -0.00220 -0.01927 2.31593 A11 1.92480 -0.00153 0.01024 -0.01331 -0.00174 1.92306 A12 1.91190 0.00214 0.00874 0.02342 0.03195 1.94385 A13 1.87217 -0.00019 -0.01200 0.00775 -0.00492 1.86725 A14 1.86685 0.00021 0.00051 0.00176 0.00462 1.87147 A15 1.55445 -0.00159 0.03138 -0.01271 0.02399 1.57844 A16 1.52130 0.00273 0.01091 0.04499 0.05289 1.57419 A17 2.12153 0.00058 0.00549 0.00522 0.01122 2.13275 A18 2.00039 0.00133 0.00908 0.00636 0.01579 2.01618 A19 2.08664 -0.00200 -0.01117 -0.00501 -0.01690 2.06974 A20 2.13435 -0.00105 -0.00192 -0.00852 -0.01007 2.12429 A21 2.05362 0.00011 0.00510 -0.00360 0.00017 2.05379 A22 2.07788 0.00100 0.00140 0.00911 0.01108 2.08896 A23 2.08086 0.00037 -0.00240 0.00737 0.00458 2.08544 A24 2.06069 0.00096 0.00673 0.00105 0.00907 2.06976 A25 2.12680 -0.00130 -0.00540 -0.00835 -0.01439 2.11241 A26 2.09117 0.00097 0.00831 0.00394 0.01214 2.10331 A27 2.15074 -0.00165 -0.01030 -0.02058 -0.03337 2.11737 A28 1.98780 0.00047 0.00840 0.00086 0.01072 1.99853 A29 1.92992 -0.00057 -0.01729 0.00078 -0.01135 1.91857 A30 1.83947 0.00241 0.02317 -0.00654 0.00852 1.84799 A31 1.96087 -0.00001 -0.00375 0.01017 0.00199 1.96286 A32 1.88080 -0.00078 -0.00786 0.00362 -0.00516 1.87565 A33 1.96652 0.00000 -0.02368 -0.01063 -0.03920 1.92732 A34 1.87920 -0.00094 0.03664 0.00274 0.04882 1.92801 A35 2.27139 -0.00073 -0.04770 -0.05456 -0.10960 2.16179 A36 1.94720 0.00202 0.01126 0.01169 0.02473 1.97194 A37 1.94104 -0.00058 0.00710 -0.00965 -0.00337 1.93767 A38 1.87342 -0.00108 -0.00884 -0.00232 -0.01199 1.86143 A39 1.92118 -0.00053 0.00632 0.00394 0.01014 1.93132 A40 1.92768 -0.00048 -0.01798 -0.00919 -0.02838 1.89931 A41 1.85040 0.00055 0.00122 0.00477 0.00637 1.85677 D1 1.95887 -0.00119 -0.01324 -0.02015 -0.03352 1.92535 D2 -2.11692 -0.00037 -0.02112 -0.01151 -0.03230 -2.14922 D3 -0.08349 -0.00043 -0.01785 -0.01016 -0.02743 -0.11093 D4 -1.92071 0.00055 0.00818 -0.00969 -0.00227 -1.92298 D5 2.84843 -0.00180 -0.01290 -0.05280 -0.06495 2.78348 D6 2.15233 0.00054 0.00858 -0.00712 0.00041 2.15274 D7 0.63829 -0.00182 -0.01249 -0.05023 -0.06227 0.57602 D8 0.11186 0.00000 0.01090 -0.01433 -0.00494 0.10693 D9 -1.40218 -0.00236 -0.01018 -0.05744 -0.06761 -1.46980 D10 0.00632 0.00044 0.01995 0.03427 0.05477 0.06109 D11 -2.57757 -0.00045 0.00882 0.00962 0.01784 -2.55973 D12 2.63233 0.00020 -0.00167 -0.01606 -0.01882 2.61350 D13 0.04844 -0.00068 -0.01279 -0.04071 -0.05576 -0.00732 D14 -0.09952 0.00025 0.00169 0.03246 0.03639 -0.06314 D15 1.43905 -0.00059 0.03791 0.03284 0.07767 1.51672 D16 2.66557 -0.00076 -0.02298 -0.01323 -0.03836 2.62721 D17 -2.07904 -0.00160 0.01324 -0.01285 0.00292 -2.07613 D18 0.02289 0.00079 0.01919 0.03190 0.05181 0.07470 D19 -2.70133 0.00070 0.01992 0.01900 0.03801 -2.66332 D20 2.13131 -0.00017 -0.13923 -0.09400 -0.23608 1.89523 D21 0.26320 -0.00038 -0.13679 -0.09503 -0.23948 0.02372 D22 0.03212 -0.00058 -0.03529 -0.03082 -0.06636 -0.03423 D23 2.97268 -0.00012 -0.01113 -0.04699 -0.05816 2.91452 D24 2.74652 -0.00054 -0.02404 -0.01147 -0.03438 2.71214 D25 -0.59611 -0.00009 0.00012 -0.02764 -0.02618 -0.62229 D26 -2.75042 0.00014 0.00595 -0.01975 -0.01495 -2.76538 D27 -0.59805 0.00050 0.02684 -0.01319 0.01422 -0.58383 D28 1.41869 0.00022 0.02702 -0.01396 0.01319 1.43188 D29 0.79001 0.00021 -0.00413 -0.03779 -0.04443 0.74558 D30 2.94238 0.00057 0.01676 -0.03124 -0.01525 2.92713 D31 -1.32407 0.00029 0.01693 -0.03200 -0.01629 -1.34035 D32 -3.02609 0.00005 0.00705 0.02250 0.02879 -2.99730 D33 -0.06526 0.00008 -0.00012 0.02202 0.02278 -0.04248 D34 -0.07882 0.00025 0.02991 0.00483 0.03433 -0.04449 D35 2.88200 0.00028 0.02274 0.00435 0.02832 2.91033 D36 -2.99973 0.00003 0.03102 -0.00127 0.02702 -2.97271 D37 0.50868 0.00064 0.00874 0.05060 0.05747 0.56615 D38 -0.04393 0.00026 0.02401 -0.00002 0.02303 -0.02090 D39 -2.81870 0.00086 0.00173 0.05186 0.05349 -2.76521 D40 1.94755 -0.00141 -0.06291 -0.11830 -0.18315 1.76440 D41 -2.30776 -0.00127 -0.06741 -0.11728 -0.19012 -2.49787 D42 -0.26616 -0.00095 -0.01261 -0.11266 -0.12453 -0.39069 D43 -0.84676 -0.00097 -0.08429 -0.07011 -0.15536 -1.00212 D44 1.18112 -0.00083 -0.08880 -0.06909 -0.16233 1.01879 D45 -3.06047 -0.00051 -0.03400 -0.06447 -0.09674 3.12597 D46 0.39255 0.00219 0.11862 0.10785 0.21436 0.60691 D47 2.45374 0.00238 0.10686 0.10717 0.20307 2.65681 D48 -1.70374 0.00140 0.09531 0.09809 0.18100 -1.52274 D49 -0.33970 -0.00006 0.00810 0.09603 0.10769 -0.23201 D50 -2.50332 -0.00036 -0.01296 0.09733 0.08631 -2.41700 D51 1.74247 -0.00042 -0.00755 0.09461 0.08949 1.83196 D52 -2.53363 0.00072 0.05599 0.09531 0.15142 -2.38221 D53 1.58594 0.00042 0.03493 0.09662 0.13004 1.71598 D54 -0.45146 0.00035 0.04033 0.09390 0.13322 -0.31824 D55 1.67802 0.00229 0.05502 0.09536 0.15050 1.82852 D56 -0.48559 0.00199 0.03396 0.09666 0.12912 -0.35647 D57 -2.52299 0.00192 0.03936 0.09394 0.13230 -2.39069 Item Value Threshold Converged? Maximum Force 0.007675 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.248877 0.001800 NO RMS Displacement 0.077617 0.001200 NO Predicted change in Energy=-4.195166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216733 0.225101 -1.328288 2 6 0 -4.263395 -0.108899 -2.357345 3 6 0 -3.975499 1.248022 -2.396918 4 1 0 -1.319991 0.033831 -1.934888 5 1 0 -4.748439 -0.772121 -3.044038 6 1 0 -4.202514 2.020958 -3.108889 7 1 0 -2.065998 0.222374 -0.241456 8 8 0 -2.764259 1.507730 -1.725798 9 8 0 -3.217881 -0.773232 -1.653036 10 6 0 -5.283932 2.335808 -1.014661 11 1 0 -4.829330 3.315153 -1.143281 12 6 0 -6.425651 1.957767 -1.697836 13 1 0 -6.938137 2.636564 -2.372142 14 6 0 -6.777614 0.587449 -1.681773 15 1 0 -7.586529 0.235894 -2.315244 16 6 0 -5.939796 -0.304924 -1.031538 17 1 0 -6.092210 -1.380336 -1.130699 18 6 0 -5.149871 0.106355 0.189580 19 1 0 -5.646081 -0.263465 1.099204 20 1 0 -4.167833 -0.416033 0.108016 21 6 0 -4.944543 1.626144 0.271179 22 1 0 -3.915173 1.863563 0.595155 23 1 0 -5.621177 2.037958 1.050293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315024 0.000000 3 C 2.298172 1.387691 0.000000 4 H 1.099406 2.976990 2.956257 0.000000 5 H 3.216797 1.070831 2.257693 3.692429 0.000000 6 H 3.215426 2.259384 1.075113 3.692681 2.846670 7 H 1.097239 3.068433 3.056823 1.860051 4.004869 8 O 1.450150 2.293414 1.408884 2.074128 3.297339 9 O 1.450664 1.424951 2.283158 2.081533 2.068210 10 C 3.736463 2.969998 2.192239 4.675334 3.750246 11 H 4.050717 3.676733 2.563915 4.869207 4.508351 12 C 4.566584 3.062909 2.644938 5.461272 3.475282 13 H 5.403373 3.833019 3.271985 6.207171 4.106745 14 C 4.588887 2.694921 2.966419 5.491468 2.796739 15 H 5.459754 3.341239 3.751082 6.281322 3.098708 16 C 3.772292 2.146279 2.852081 4.719470 2.384903 17 H 4.199499 2.542789 3.604448 5.041891 2.415888 18 C 3.304742 2.705365 3.061458 4.380252 3.374782 19 H 4.229875 3.726049 4.159124 5.292368 4.269772 20 H 2.506155 2.486255 3.013431 3.533559 3.224802 21 C 3.458636 3.222340 2.863698 4.532061 4.096437 22 H 3.044485 3.567789 3.055328 4.060050 4.569998 23 H 4.531484 4.250244 3.900708 5.606072 5.042001 6 7 8 9 10 6 H 0.000000 7 H 4.002721 0.000000 8 O 2.060321 2.083981 0.000000 9 O 3.300985 2.076205 2.326769 0.000000 10 C 2.377895 3.926773 2.745939 3.787112 0.000000 11 H 2.435457 4.244358 2.805463 4.423969 1.087347 12 C 2.633894 4.913167 3.689052 4.213092 1.383172 13 H 2.899207 5.840024 4.371874 5.097462 2.160927 14 C 3.274561 4.940357 4.117752 3.811034 2.394344 15 H 3.907414 5.897207 5.021883 4.532321 3.376849 16 C 3.569771 3.988557 3.721794 2.830970 2.721012 17 H 4.364973 4.423779 4.446384 2.983819 3.804800 18 C 3.929769 3.116011 3.365066 2.810959 2.537445 19 H 5.001052 3.853622 4.407116 3.705515 3.369836 20 H 4.035914 2.224277 3.005621 2.032561 3.174698 21 C 3.483008 3.243361 2.958983 3.527176 1.507379 22 H 3.718505 2.610147 2.614965 3.534581 2.165184 23 H 4.394507 4.195744 4.018682 4.581115 2.113406 11 12 13 14 15 11 H 0.000000 12 C 2.167549 0.000000 13 H 2.533308 1.085401 0.000000 14 C 3.395019 1.414888 2.168237 0.000000 15 H 4.296217 2.166490 2.487342 1.085919 0.000000 16 C 3.788216 2.408273 3.383232 1.386029 2.156877 17 H 4.862370 3.402317 4.288620 2.155375 2.499667 18 C 3.489362 2.935589 4.020233 2.526452 3.496888 19 H 4.301433 3.655823 4.704235 3.120618 3.958934 20 H 3.990622 3.740824 4.810833 3.319831 4.240835 21 C 2.206064 2.486096 3.461577 2.872814 3.949996 22 H 2.442326 3.401350 4.305890 3.873814 4.959696 23 H 2.658950 2.864581 3.715613 3.302349 4.293820 16 17 18 19 20 16 C 0.000000 17 H 1.090676 0.000000 18 C 1.511377 2.200316 0.000000 19 H 2.151290 2.533555 1.100185 0.000000 20 H 2.109687 2.483449 1.115320 1.786323 0.000000 21 C 2.533106 3.510174 1.535766 2.179084 2.190979 22 H 3.383424 4.270941 2.185577 2.788253 2.344717 23 H 3.150339 4.082075 2.166575 2.302078 3.003693 21 22 23 21 C 0.000000 22 H 1.104957 0.000000 23 H 1.111055 1.774264 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 -2.389363 -0.111952 0.314775 2 6 0 -0.671755 0.774109 -0.959609 3 6 0 -0.604847 -0.609318 -1.045270 4 1 0 -3.384545 -0.147598 -0.151096 5 1 0 -0.479746 1.558734 -1.662585 6 1 0 -0.294981 -1.277064 -1.828830 7 1 0 -2.373633 -0.176611 1.409994 8 8 0 -1.596280 -1.195125 -0.233578 9 8 0 -1.736800 1.122267 -0.079296 10 6 0 1.127867 -1.349998 0.075001 11 1 0 0.925614 -2.410767 -0.052226 12 6 0 2.020782 -0.668012 -0.731699 13 1 0 2.584780 -1.170920 -1.510855 14 6 0 2.008171 0.745767 -0.677140 15 1 0 2.597295 1.313508 -1.391159 16 6 0 1.075104 1.369821 0.135890 17 1 0 0.930446 2.449663 0.085019 18 6 0 0.606166 0.734492 1.424578 19 1 0 1.119660 1.198385 2.279876 20 1 0 -0.477861 0.982436 1.510303 21 6 0 0.811576 -0.787423 1.437227 22 1 0 -0.063076 -1.295106 1.882392 23 1 0 1.678484 -1.026720 2.089646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071634 1.1014273 1.0255399 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7759054148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001159 0.003542 -0.000477 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.191097288467E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002002563 -0.000173062 0.001476060 2 6 0.009834647 0.000626503 -0.004982801 3 6 0.006554718 0.002115422 -0.005964216 4 1 0.000203714 -0.000544102 0.000291968 5 1 -0.002048451 -0.000420637 0.001291964 6 1 -0.000881973 -0.000516165 0.001183110 7 1 -0.000261484 0.000859641 -0.000052717 8 8 0.002467266 0.000328029 -0.001528704 9 8 -0.002080916 -0.001384165 -0.005271047 10 6 -0.008923084 0.001764245 0.003481576 11 1 -0.000512411 0.000200520 0.000011750 12 6 0.002648696 0.001218633 -0.000283581 13 1 -0.000056387 0.000039226 0.000116124 14 6 0.000743264 -0.004420329 0.000517256 15 1 0.000048093 0.000037261 0.000262868 16 6 -0.011680720 0.001694743 0.006334331 17 1 0.000408602 0.000327722 -0.000378802 18 6 0.000874242 -0.001890561 -0.007880965 19 1 -0.001274950 -0.000981567 0.001484029 20 1 -0.000435798 -0.000517379 0.009218434 21 6 0.000898697 0.000833811 0.000093860 22 1 0.000872743 -0.000284017 -0.000827756 23 1 0.000598930 0.001086228 0.001407260 ------------------------------------------------------------------- Cartesian Forces: Max 0.011680720 RMS 0.003254272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011235167 RMS 0.002396799 Search for a local minimum. Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.63D-03 DEPred=-4.20D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 3.1489D+00 2.4051D+00 Trust test= 8.66D-01 RLast= 8.02D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.00951 0.01338 0.01488 0.01688 Eigenvalues --- 0.02010 0.02084 0.02222 0.02643 0.02718 Eigenvalues --- 0.03151 0.03333 0.03788 0.05010 0.05572 Eigenvalues --- 0.05706 0.06260 0.07393 0.07932 0.07980 Eigenvalues --- 0.08792 0.09502 0.10201 0.10936 0.11323 Eigenvalues --- 0.13182 0.13920 0.14739 0.14838 0.15382 Eigenvalues --- 0.15697 0.15876 0.19210 0.20199 0.21054 Eigenvalues --- 0.22157 0.24309 0.28757 0.30209 0.31665 Eigenvalues --- 0.32068 0.32421 0.32711 0.32793 0.34023 Eigenvalues --- 0.34173 0.34773 0.35114 0.35150 0.35164 Eigenvalues --- 0.35292 0.35566 0.36955 0.37482 0.37513 Eigenvalues --- 0.43536 0.47203 0.51876 0.55745 0.59039 Eigenvalues --- 0.851941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10802022D-03 EMin= 4.44714421D-03 Quartic linear search produced a step of 0.03447. Iteration 1 RMS(Cart)= 0.03505244 RMS(Int)= 0.00059161 Iteration 2 RMS(Cart)= 0.00091200 RMS(Int)= 0.00017885 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00017885 Iteration 1 RMS(Cart)= 0.00011035 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00001508 RMS(Int)= 0.00002097 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00002129 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07758 0.00010 0.00005 0.00041 0.00046 2.07803 R2 2.07348 -0.00009 0.00004 -0.00078 -0.00074 2.07275 R3 2.74039 -0.00054 0.00012 0.00497 0.00504 2.74543 R4 2.74136 0.00298 -0.00052 0.00096 0.00043 2.74179 R5 2.62236 0.00532 -0.00013 0.00635 0.00613 2.62848 R6 2.02358 0.00036 -0.00008 -0.00015 -0.00023 2.02334 R7 2.69277 -0.00009 -0.00089 -0.00812 -0.00900 2.68377 R8 4.05588 0.01124 0.00000 0.00000 0.00000 4.05588 R9 2.03167 -0.00097 -0.00001 -0.00310 -0.00311 2.02856 R10 2.66240 0.00014 -0.00042 0.00129 0.00085 2.66325 R11 4.14273 0.00576 0.00000 0.00000 0.00000 4.14273 R12 3.84098 0.00378 0.00635 0.11318 0.11936 3.96035 R13 2.05479 -0.00004 -0.00029 -0.00156 -0.00186 2.05293 R14 2.61382 -0.00207 0.00022 0.00267 0.00292 2.61674 R15 2.84853 0.00143 -0.00050 0.00236 0.00174 2.85027 R16 2.05111 -0.00002 0.00003 0.00002 0.00005 2.05116 R17 2.67375 0.00042 -0.00025 0.00014 0.00003 2.67378 R18 2.05209 -0.00020 0.00014 0.00116 0.00131 2.05340 R19 2.61921 -0.00358 0.00035 0.00183 0.00229 2.62150 R20 2.06108 -0.00035 -0.00038 -0.00304 -0.00341 2.05766 R21 2.85609 0.00090 -0.00020 -0.00046 -0.00067 2.85542 R22 2.07905 0.00213 0.00037 0.00955 0.00992 2.08897 R23 2.10765 0.00128 -0.00090 -0.00532 -0.00628 2.10137 R24 2.90218 0.00139 0.00002 0.00950 0.00953 2.91171 R25 2.08807 0.00051 -0.00015 0.00036 0.00020 2.08827 R26 2.09959 0.00102 0.00018 0.00471 0.00490 2.10449 A1 2.01976 0.00010 -0.00005 0.00018 0.00012 2.01988 A2 1.88662 -0.00043 0.00002 0.00493 0.00497 1.89159 A3 1.89618 -0.00110 -0.00016 -0.00328 -0.00344 1.89273 A4 1.90242 -0.00083 0.00014 -0.00631 -0.00610 1.89633 A5 1.89108 0.00047 0.00011 0.00533 0.00554 1.89662 A6 1.86164 0.00199 -0.00007 -0.00099 -0.00123 1.86040 A7 2.32034 -0.00075 -0.00167 -0.00988 -0.01159 2.30875 A8 1.89415 -0.00040 0.00013 0.00755 0.00737 1.90153 A9 1.93966 0.00108 0.00033 0.00861 0.00905 1.94871 A10 2.31593 -0.00050 -0.00066 -0.00163 -0.00222 2.31371 A11 1.92306 0.00036 -0.00006 -0.00788 -0.00805 1.91501 A12 1.94385 0.00019 0.00110 0.01274 0.01388 1.95773 A13 1.86725 -0.00072 -0.00017 0.00474 0.00431 1.87156 A14 1.87147 -0.00110 0.00016 -0.00070 -0.00050 1.87097 A15 1.57844 0.00594 0.00083 0.00417 0.00528 1.58372 A16 1.57419 -0.00181 0.00182 0.00716 0.00887 1.58306 A17 2.13275 -0.00110 0.00039 -0.00439 -0.00397 2.12878 A18 2.01618 -0.00081 0.00054 0.00113 0.00176 2.01794 A19 2.06974 0.00216 -0.00058 0.00802 0.00723 2.07697 A20 2.12429 0.00017 -0.00035 -0.00322 -0.00370 2.12059 A21 2.05379 -0.00034 0.00001 0.00281 0.00260 2.05639 A22 2.08896 0.00020 0.00038 0.00560 0.00590 2.09487 A23 2.08544 0.00040 0.00016 0.00381 0.00396 2.08940 A24 2.06976 -0.00054 0.00031 -0.00152 -0.00120 2.06856 A25 2.11241 0.00021 -0.00050 -0.00344 -0.00394 2.10847 A26 2.10331 -0.00148 0.00042 0.00147 0.00203 2.10534 A27 2.11737 0.00227 -0.00115 -0.00370 -0.00526 2.11211 A28 1.99853 -0.00073 0.00037 0.00347 0.00406 2.00259 A29 1.91857 -0.00068 -0.00039 -0.00341 -0.00339 1.91518 A30 1.84799 -0.00052 0.00029 0.00280 0.00283 1.85081 A31 1.96286 -0.00074 0.00007 0.00010 -0.00041 1.96245 A32 1.87565 -0.00248 -0.00018 0.00122 0.00088 1.87653 A33 1.92732 0.00048 -0.00135 -0.00641 -0.00794 1.91938 A34 1.92801 0.00381 0.00168 0.00618 0.00853 1.93654 A35 2.16179 -0.00233 -0.00378 -0.04938 -0.05328 2.10851 A36 1.97194 -0.00174 0.00085 0.00417 0.00469 1.97663 A37 1.93767 0.00106 -0.00012 -0.00849 -0.00846 1.92922 A38 1.86143 -0.00015 -0.00041 0.00414 0.00376 1.86519 A39 1.93132 0.00051 0.00035 -0.00086 -0.00038 1.93093 A40 1.89931 0.00076 -0.00098 0.00273 0.00178 1.90109 A41 1.85677 -0.00039 0.00022 -0.00159 -0.00140 1.85537 D1 1.92535 0.00055 -0.00116 0.02692 0.02578 1.95113 D2 -2.14922 -0.00017 -0.00111 0.02627 0.02522 -2.12400 D3 -0.11093 0.00102 -0.00095 0.02879 0.02795 -0.08298 D4 -1.92298 -0.00074 -0.00008 -0.01210 -0.01218 -1.93516 D5 2.78348 -0.00067 -0.00224 -0.02088 -0.02310 2.76038 D6 2.15274 -0.00044 0.00001 -0.01370 -0.01372 2.13902 D7 0.57602 -0.00037 -0.00215 -0.02248 -0.02464 0.55138 D8 0.10693 -0.00075 -0.00017 -0.00850 -0.00874 0.09819 D9 -1.46980 -0.00069 -0.00233 -0.01728 -0.01966 -1.48945 D10 0.06109 0.00046 0.00189 0.02878 0.03078 0.09187 D11 -2.55973 0.00023 0.00061 0.01769 0.01838 -2.54135 D12 2.61350 0.00068 -0.00065 0.04631 0.04556 2.65907 D13 -0.00732 0.00045 -0.00192 0.03522 0.03316 0.02585 D14 -0.06314 0.00034 0.00125 -0.01597 -0.01466 -0.07780 D15 1.51672 0.00599 0.00268 -0.00939 -0.00639 1.51033 D16 2.62721 -0.00004 -0.00132 -0.00933 -0.01067 2.61653 D17 -2.07613 0.00561 0.00010 -0.00274 -0.00240 -2.07852 D18 0.07470 -0.00097 0.00179 -0.03997 -0.03802 0.03668 D19 -2.66332 -0.00091 0.00131 -0.04545 -0.04409 -2.70741 D20 1.89523 0.01015 -0.00814 0.01009 0.00179 1.89702 D21 0.02372 0.01123 -0.00825 0.01070 0.00211 0.02583 D22 -0.03423 -0.00039 -0.00229 -0.02563 -0.02784 -0.06207 D23 2.91452 -0.00023 -0.00200 0.00566 0.00371 2.91823 D24 2.71214 0.00020 -0.00118 -0.01132 -0.01232 2.69981 D25 -0.62229 0.00037 -0.00090 0.01998 0.01922 -0.60307 D26 -2.76538 -0.00050 -0.00052 -0.03049 -0.03101 -2.79639 D27 -0.58383 -0.00033 0.00049 -0.03512 -0.03459 -0.61842 D28 1.43188 -0.00033 0.00045 -0.03902 -0.03848 1.39339 D29 0.74558 -0.00093 -0.00153 -0.04250 -0.04417 0.70141 D30 2.92713 -0.00076 -0.00053 -0.04712 -0.04776 2.87937 D31 -1.34035 -0.00076 -0.00056 -0.05102 -0.05164 -1.39200 D32 -2.99730 -0.00037 0.00099 -0.00359 -0.00268 -2.99997 D33 -0.04248 0.00005 0.00079 -0.01080 -0.00995 -0.05243 D34 -0.04449 -0.00020 0.00118 0.02603 0.02729 -0.01720 D35 2.91033 0.00021 0.00098 0.01883 0.02001 2.93034 D36 -2.97271 -0.00059 0.00093 0.02843 0.02916 -2.94356 D37 0.56615 -0.00060 0.00198 0.02396 0.02579 0.59194 D38 -0.02090 -0.00015 0.00079 0.02191 0.02268 0.00178 D39 -2.76521 -0.00016 0.00184 0.01745 0.01931 -2.74590 D40 1.76440 0.00011 -0.00631 -0.05508 -0.06154 1.70286 D41 -2.49787 -0.00340 -0.00655 -0.05382 -0.06066 -2.55853 D42 -0.39069 0.00051 -0.00429 -0.04436 -0.04856 -0.43925 D43 -1.00212 0.00031 -0.00535 -0.05899 -0.06444 -1.06657 D44 1.01879 -0.00320 -0.00560 -0.05773 -0.06356 0.95524 D45 3.12597 0.00071 -0.00333 -0.04827 -0.05146 3.07451 D46 0.60691 0.00422 0.00739 0.01611 0.02262 0.62953 D47 2.65681 0.00198 0.00700 0.01416 0.02055 2.67736 D48 -1.52274 0.00327 0.00624 0.01074 0.01643 -1.50631 D49 -0.23201 0.00050 0.00371 0.05017 0.05407 -0.17794 D50 -2.41700 0.00002 0.00298 0.05893 0.06203 -2.35497 D51 1.83196 -0.00025 0.00308 0.05973 0.06289 1.89486 D52 -2.38221 0.00155 0.00522 0.05925 0.06453 -2.31768 D53 1.71598 0.00107 0.00448 0.06801 0.07249 1.78847 D54 -0.31824 0.00080 0.00459 0.06881 0.07335 -0.24489 D55 1.82852 0.00191 0.00519 0.05789 0.06312 1.89164 D56 -0.35647 0.00144 0.00445 0.06665 0.07107 -0.28540 D57 -2.39069 0.00116 0.00456 0.06745 0.07194 -2.31875 Item Value Threshold Converged? Maximum Force 0.010643 0.000450 NO RMS Force 0.002112 0.000300 NO Maximum Displacement 0.104203 0.001800 NO RMS Displacement 0.034721 0.001200 NO Predicted change in Energy=-1.165836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203335 0.194941 -1.334011 2 6 0 -4.255009 -0.082994 -2.360637 3 6 0 -3.953013 1.274687 -2.374598 4 1 0 -1.309361 -0.020973 -1.936852 5 1 0 -4.755090 -0.716979 -3.063769 6 1 0 -4.200345 2.066611 -3.055782 7 1 0 -2.056886 0.191510 -0.246987 8 8 0 -2.719526 1.494193 -1.729194 9 8 0 -3.227727 -0.776849 -1.667674 10 6 0 -5.308766 2.341530 -1.021937 11 1 0 -4.873080 3.327463 -1.157224 12 6 0 -6.444533 1.941727 -1.705776 13 1 0 -6.978669 2.620018 -2.363631 14 6 0 -6.780186 0.567419 -1.682037 15 1 0 -7.584496 0.198460 -2.312653 16 6 0 -5.925814 -0.311953 -1.033045 17 1 0 -6.046545 -1.388135 -1.146584 18 6 0 -5.161449 0.112084 0.199486 19 1 0 -5.696179 -0.227430 1.105456 20 1 0 -4.191086 -0.429611 0.160831 21 6 0 -4.940006 1.635734 0.259015 22 1 0 -3.897290 1.866920 0.542674 23 1 0 -5.584195 2.063287 1.060532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310968 0.000000 3 C 2.304353 1.390932 0.000000 4 H 1.099649 2.976623 2.976450 0.000000 5 H 3.214827 1.070707 2.254998 3.691533 0.000000 6 H 3.233526 2.259871 1.073466 3.737352 2.838341 7 H 1.096850 3.061799 3.048819 1.859996 4.004986 8 O 1.452817 2.289967 1.409334 2.080244 3.288449 9 O 1.450891 1.420190 2.287920 2.079407 2.070145 10 C 3.787998 2.963247 2.192239 4.734314 3.718885 11 H 4.119646 3.668981 2.557814 4.951761 4.472845 12 C 4.601872 3.053253 2.664571 5.502325 3.430318 13 H 5.453891 3.837265 3.311289 6.268814 4.070632 14 C 4.605152 2.694449 2.995460 5.508273 2.767648 15 H 5.469428 3.341706 3.788109 6.290206 3.067204 16 C 3.768869 2.146278 2.865159 4.713086 2.378756 17 H 4.160711 2.527235 3.602987 4.993453 2.407054 18 C 3.333004 2.722850 3.072112 4.406839 3.391357 19 H 4.281279 3.756544 4.172021 5.342512 4.302062 20 H 2.564326 2.545983 3.064263 3.587701 3.286142 21 C 3.478934 3.207152 2.835565 4.555008 4.075580 22 H 3.030997 3.515585 2.977301 4.050872 4.518715 23 H 4.544751 4.251781 3.883653 5.621624 5.042534 6 7 8 9 10 6 H 0.000000 7 H 3.999969 0.000000 8 O 2.068895 2.081588 0.000000 9 O 3.310301 2.080130 2.328022 0.000000 10 C 2.332531 3.974651 2.814668 3.804206 0.000000 11 H 2.376308 4.312039 2.885450 4.451193 1.086365 12 C 2.621925 4.943963 3.751868 4.211882 1.384719 13 H 2.916233 5.882328 4.450876 5.108094 2.160157 14 C 3.284865 4.950782 4.165345 3.798319 2.397557 15 H 3.936331 5.900974 5.068262 4.510949 3.381959 16 C 3.567391 3.979946 3.745273 2.810437 2.724306 17 H 4.357610 4.384282 4.440305 2.931031 3.803979 18 C 3.916716 3.137508 3.404852 2.831213 2.546370 19 H 4.981570 3.905005 4.456421 3.753047 3.357893 20 H 4.071586 2.259848 3.072247 2.095725 3.213622 21 C 3.423541 3.264078 2.983880 3.530523 1.508300 22 H 3.616712 2.611063 2.586008 3.510480 2.159983 23 H 4.342706 4.201793 4.038907 4.589381 2.118952 11 12 13 14 15 11 H 0.000000 12 C 2.165788 0.000000 13 H 2.527727 1.085428 0.000000 14 C 3.395634 1.414903 2.171896 0.000000 15 H 4.298541 2.169515 2.496712 1.086610 0.000000 16 C 3.790648 2.408466 3.387538 1.387241 2.156187 17 H 4.859423 3.399863 4.291311 2.156184 2.498458 18 C 3.501782 2.936651 4.020148 2.523444 3.491340 19 H 4.293539 3.628815 4.667688 3.094669 3.928179 20 H 4.039553 3.766363 4.841876 3.330717 4.245919 21 C 2.207296 2.493519 3.464568 2.880147 3.958859 22 H 2.444382 3.398466 4.302170 3.866411 4.952993 23 H 2.649956 2.899555 3.738904 3.345101 4.342483 16 17 18 19 20 16 C 0.000000 17 H 1.088869 0.000000 18 C 1.511024 2.201353 0.000000 19 H 2.152455 2.557669 1.105436 0.000000 20 H 2.109139 2.463906 1.111995 1.788435 0.000000 21 C 2.536675 3.513392 1.540808 2.181660 2.199130 22 H 3.368277 4.250679 2.189823 2.817628 2.346524 23 H 3.184577 4.122795 2.174236 2.293892 2.994120 21 22 23 21 C 0.000000 22 H 1.105064 0.000000 23 H 1.113647 1.775496 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 -2.407077 -0.080104 0.315022 2 6 0 -0.668475 0.741961 -0.966402 3 6 0 -0.613848 -0.646995 -1.016522 4 1 0 -3.405464 -0.092125 -0.145744 5 1 0 -0.455619 1.497965 -1.694113 6 1 0 -0.276638 -1.333723 -1.769531 7 1 0 -2.387372 -0.136412 1.410249 8 8 0 -1.641620 -1.192383 -0.221250 9 8 0 -1.724453 1.131007 -0.100091 10 6 0 1.153071 -1.351279 0.073381 11 1 0 0.967448 -2.413697 -0.057004 12 6 0 2.035910 -0.656474 -0.736116 13 1 0 2.621781 -1.159399 -1.498989 14 6 0 2.010667 0.757091 -0.680004 15 1 0 2.592415 1.334892 -1.393051 16 6 0 1.066270 1.371061 0.129683 17 1 0 0.891164 2.443657 0.062517 18 6 0 0.625609 0.738541 1.429271 19 1 0 1.184139 1.187374 2.271044 20 1 0 -0.445323 1.009991 1.555580 21 6 0 0.810295 -0.791157 1.431224 22 1 0 -0.085601 -1.291054 1.841880 23 1 0 1.653119 -1.052331 2.110669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9089383 1.0916739 1.0149991 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1845426030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003475 -0.000447 0.001098 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.336007180067E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479039 0.000687751 0.001024637 2 6 0.007372756 0.003468522 -0.004075369 3 6 0.006284874 -0.003107042 -0.006203877 4 1 -0.000058949 0.000297919 0.000260053 5 1 -0.001762237 -0.000940585 0.001172755 6 1 0.001278733 -0.000234347 0.000089777 7 1 -0.000421669 0.000218968 0.000082661 8 8 0.000775730 0.001057352 -0.000810249 9 8 -0.000567908 -0.001179462 -0.004371470 10 6 -0.008720261 -0.000904546 0.003660218 11 1 -0.000600582 0.000771182 0.000560971 12 6 0.002209240 0.001687906 0.002976360 13 1 0.000333814 -0.000596584 -0.000525576 14 6 0.002271409 -0.004245261 -0.000461454 15 1 0.000306075 0.000566554 0.000273280 16 6 -0.011623899 0.003441641 0.005697932 17 1 -0.000249981 -0.000479717 0.000215770 18 6 -0.000205661 0.000249656 -0.006571258 19 1 -0.000157608 -0.000498181 -0.000557446 20 1 0.000764534 0.000205686 0.007863669 21 6 0.000053502 -0.000008192 0.000222142 22 1 0.000942266 -0.000577563 -0.000447138 23 1 0.001296783 0.000118344 -0.000076389 ------------------------------------------------------------------- Cartesian Forces: Max 0.011623899 RMS 0.003009804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010044884 RMS 0.001734245 Search for a local minimum. Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.45D-03 DEPred=-1.17D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 4.0448D+00 9.8651D-01 Trust test= 1.24D+00 RLast= 3.29D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00975 0.01368 0.01480 0.01697 Eigenvalues --- 0.02048 0.02137 0.02233 0.02635 0.02720 Eigenvalues --- 0.03146 0.03545 0.03830 0.04597 0.05047 Eigenvalues --- 0.05673 0.06236 0.07302 0.07930 0.08623 Eigenvalues --- 0.08808 0.09548 0.10144 0.10939 0.11989 Eigenvalues --- 0.13217 0.13926 0.14806 0.14949 0.15492 Eigenvalues --- 0.15741 0.15963 0.19171 0.20244 0.21541 Eigenvalues --- 0.22003 0.24124 0.29258 0.30397 0.31685 Eigenvalues --- 0.31988 0.32564 0.32753 0.33184 0.33799 Eigenvalues --- 0.34055 0.34878 0.35116 0.35141 0.35150 Eigenvalues --- 0.35301 0.35591 0.37187 0.37487 0.37735 Eigenvalues --- 0.43436 0.47182 0.51827 0.56380 0.60048 Eigenvalues --- 0.691101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.04915627D-03 EMin= 2.97752335D-03 Quartic linear search produced a step of 0.68700. Iteration 1 RMS(Cart)= 0.05259425 RMS(Int)= 0.00215009 Iteration 2 RMS(Cart)= 0.00506564 RMS(Int)= 0.00043699 Iteration 3 RMS(Cart)= 0.00001357 RMS(Int)= 0.00043691 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043691 Iteration 1 RMS(Cart)= 0.00021032 RMS(Int)= 0.00003780 Iteration 2 RMS(Cart)= 0.00002908 RMS(Int)= 0.00003998 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00004060 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07803 -0.00025 0.00031 -0.00122 -0.00090 2.07713 R2 2.07275 0.00002 -0.00051 -0.00098 -0.00149 2.07126 R3 2.74543 -0.00071 0.00346 0.00010 0.00344 2.74886 R4 2.74179 0.00208 0.00029 0.00640 0.00650 2.74829 R5 2.62848 0.00179 0.00421 0.00621 0.01037 2.63885 R6 2.02334 0.00061 -0.00016 0.00181 0.00165 2.02499 R7 2.68377 0.00068 -0.00618 -0.00166 -0.00788 2.67590 R8 4.05588 0.01004 0.00000 0.00000 0.00000 4.05588 R9 2.02856 -0.00052 -0.00214 -0.00353 -0.00567 2.02289 R10 2.66325 -0.00079 0.00058 -0.00177 -0.00107 2.66218 R11 4.14273 0.00682 0.00000 0.00000 0.00000 4.14273 R12 3.96035 0.00231 0.08200 0.08771 0.16947 4.12981 R13 2.05293 0.00039 -0.00127 0.00144 0.00016 2.05309 R14 2.61674 -0.00330 0.00201 -0.00360 -0.00168 2.61506 R15 2.85027 -0.00115 0.00120 -0.00202 -0.00112 2.84916 R16 2.05116 -0.00022 0.00003 -0.00081 -0.00077 2.05039 R17 2.67378 -0.00062 0.00002 -0.00340 -0.00303 2.67075 R18 2.05340 -0.00058 0.00090 -0.00142 -0.00053 2.05287 R19 2.62150 -0.00467 0.00157 -0.00610 -0.00411 2.61740 R20 2.05766 0.00048 -0.00235 0.00132 -0.00103 2.05664 R21 2.85542 0.00016 -0.00046 0.00156 0.00113 2.85655 R22 2.08897 -0.00023 0.00682 0.00244 0.00926 2.09823 R23 2.10137 0.00033 -0.00432 -0.00555 -0.00991 2.09146 R24 2.91171 -0.00223 0.00655 -0.00519 0.00126 2.91297 R25 2.08827 0.00065 0.00014 0.00288 0.00302 2.09129 R26 2.10449 -0.00076 0.00336 -0.00179 0.00157 2.10606 A1 2.01988 0.00019 0.00008 0.00171 0.00174 2.02162 A2 1.89159 -0.00142 0.00342 -0.00771 -0.00418 1.88741 A3 1.89273 -0.00006 -0.00237 0.00042 -0.00183 1.89090 A4 1.89633 0.00024 -0.00419 -0.00146 -0.00538 1.89095 A5 1.89662 -0.00041 0.00380 0.00103 0.00506 1.90167 A6 1.86040 0.00160 -0.00085 0.00652 0.00493 1.86533 A7 2.30875 0.00005 -0.00796 -0.00588 -0.01378 2.29498 A8 1.90153 -0.00065 0.00506 0.00161 0.00603 1.90755 A9 1.94871 0.00008 0.00622 -0.00486 0.00165 1.95035 A10 2.31371 0.00007 -0.00153 0.00516 0.00362 2.31733 A11 1.91501 0.00146 -0.00553 0.00319 -0.00248 1.91253 A12 1.95773 -0.00134 0.00954 -0.00141 0.00810 1.96583 A13 1.87156 -0.00112 0.00296 -0.00325 -0.00086 1.87070 A14 1.87097 -0.00120 -0.00034 -0.00255 -0.00318 1.86779 A15 1.58372 0.00281 0.00363 0.00445 0.00869 1.59241 A16 1.58306 0.00034 0.00609 0.00412 0.01011 1.59317 A17 2.12878 -0.00085 -0.00273 -0.01145 -0.01386 2.11492 A18 2.01794 -0.00103 0.00121 -0.00880 -0.00713 2.01081 A19 2.07697 0.00191 0.00496 0.01748 0.02170 2.09867 A20 2.12059 0.00035 -0.00254 -0.00197 -0.00444 2.11615 A21 2.05639 0.00001 0.00179 0.00248 0.00372 2.06011 A22 2.09487 -0.00044 0.00406 -0.00234 0.00190 2.09676 A23 2.08940 0.00027 0.00272 0.00373 0.00641 2.09581 A24 2.06856 -0.00112 -0.00082 -0.00611 -0.00686 2.06169 A25 2.10847 0.00092 -0.00270 0.00633 0.00352 2.11199 A26 2.10534 -0.00080 0.00139 -0.00273 -0.00105 2.10428 A27 2.11211 0.00151 -0.00362 0.00461 -0.00011 2.11200 A28 2.00259 -0.00061 0.00279 -0.00089 0.00260 2.00519 A29 1.91518 -0.00090 -0.00233 -0.01378 -0.01522 1.89996 A30 1.85081 0.00120 0.00194 0.03553 0.03757 1.88838 A31 1.96245 0.00011 -0.00028 0.00703 0.00518 1.96763 A32 1.87653 -0.00131 0.00061 -0.00886 -0.00874 1.86779 A33 1.91938 0.00051 -0.00545 -0.00004 -0.00563 1.91375 A34 1.93654 0.00031 0.00586 -0.01979 -0.01313 1.92341 A35 2.10851 -0.00178 -0.03661 -0.05731 -0.09361 2.01489 A36 1.97663 -0.00176 0.00322 -0.00625 -0.00451 1.97212 A37 1.92922 0.00132 -0.00581 -0.00154 -0.00699 1.92223 A38 1.86519 -0.00003 0.00259 0.00678 0.00983 1.87502 A39 1.93093 0.00016 -0.00026 -0.00463 -0.00442 1.92651 A40 1.90109 0.00065 0.00122 0.00797 0.00943 1.91052 A41 1.85537 -0.00026 -0.00096 -0.00139 -0.00250 1.85288 D1 1.95113 0.00021 0.01771 0.03220 0.04982 2.00095 D2 -2.12400 -0.00033 0.01732 0.02823 0.04570 -2.07831 D3 -0.08298 0.00016 0.01920 0.03216 0.05149 -0.03148 D4 -1.93516 -0.00002 -0.00837 -0.04676 -0.05506 -1.99022 D5 2.76038 -0.00123 -0.01587 -0.05241 -0.06824 2.69215 D6 2.13902 0.00006 -0.00942 -0.04987 -0.05938 2.07964 D7 0.55138 -0.00115 -0.01693 -0.05552 -0.07256 0.47882 D8 0.09819 -0.00087 -0.00600 -0.05215 -0.05829 0.03990 D9 -1.48945 -0.00207 -0.01350 -0.05779 -0.07147 -1.56092 D10 0.09187 0.00009 0.02115 0.00292 0.02429 0.11616 D11 -2.54135 -0.00009 0.01263 -0.01360 -0.00089 -2.54223 D12 2.65907 -0.00103 0.03130 -0.01740 0.01372 2.67279 D13 0.02585 -0.00121 0.02278 -0.03391 -0.01146 0.01439 D14 -0.07780 0.00140 -0.01007 0.05383 0.04391 -0.03389 D15 1.51033 0.00443 -0.00439 0.05972 0.05604 1.56637 D16 2.61653 0.00058 -0.00733 0.03713 0.02967 2.64620 D17 -2.07852 0.00361 -0.00165 0.04303 0.04180 -2.03673 D18 0.03668 0.00063 -0.02612 0.00036 -0.02553 0.01115 D19 -2.70741 0.00023 -0.03029 -0.01432 -0.04456 -2.75197 D20 1.89702 0.00471 0.00123 -0.06778 -0.06706 1.82996 D21 0.02583 0.00586 0.00145 -0.06537 -0.06432 -0.03848 D22 -0.06207 0.00036 -0.01912 0.02029 0.00129 -0.06078 D23 2.91823 -0.00020 0.00255 0.00719 0.01001 2.92825 D24 2.69981 0.00025 -0.00847 0.01011 0.00211 2.70193 D25 -0.60307 -0.00032 0.01320 -0.00299 0.01084 -0.59223 D26 -2.79639 -0.00056 -0.02130 -0.05963 -0.08089 -2.87728 D27 -0.61842 -0.00065 -0.02377 -0.07168 -0.09544 -0.71386 D28 1.39339 -0.00030 -0.02644 -0.07033 -0.09654 1.29685 D29 0.70141 -0.00044 -0.03035 -0.04905 -0.07975 0.62165 D30 2.87937 -0.00053 -0.03281 -0.06110 -0.09430 2.78507 D31 -1.39200 -0.00018 -0.03548 -0.05975 -0.09540 -1.48740 D32 -2.99997 -0.00011 -0.00184 0.00764 0.00550 -2.99448 D33 -0.05243 0.00038 -0.00684 0.03091 0.02435 -0.02809 D34 -0.01720 -0.00059 0.01875 -0.00523 0.01351 -0.00369 D35 2.93034 -0.00010 0.01375 0.01804 0.03236 2.96270 D36 -2.94356 -0.00068 0.02003 -0.01312 0.00611 -2.93745 D37 0.59194 -0.00085 0.01772 -0.01586 0.00121 0.59316 D38 0.00178 -0.00026 0.01558 0.01010 0.02545 0.02724 D39 -2.74590 -0.00043 0.01327 0.00736 0.02056 -2.72534 D40 1.70286 0.00035 -0.04228 -0.04028 -0.08310 1.61975 D41 -2.55853 -0.00098 -0.04167 -0.03834 -0.08094 -2.63947 D42 -0.43925 0.00027 -0.03336 -0.03515 -0.06856 -0.50781 D43 -1.06657 0.00026 -0.04427 -0.04238 -0.08699 -1.15356 D44 0.95524 -0.00106 -0.04366 -0.04044 -0.08483 0.87040 D45 3.07451 0.00018 -0.03535 -0.03725 -0.07245 3.00206 D46 0.62953 0.00203 0.01554 0.05514 0.06867 0.69820 D47 2.67736 0.00096 0.01412 0.05280 0.06564 2.74300 D48 -1.50631 0.00095 0.01129 0.03552 0.04597 -1.46034 D49 -0.17794 0.00031 0.03715 0.06220 0.09939 -0.07854 D50 -2.35497 -0.00023 0.04262 0.07259 0.11537 -2.23961 D51 1.89486 -0.00040 0.04321 0.07220 0.11536 2.01022 D52 -2.31768 0.00102 0.04433 0.07506 0.11938 -2.19830 D53 1.78847 0.00048 0.04980 0.08545 0.13535 1.92382 D54 -0.24489 0.00032 0.05039 0.08506 0.13534 -0.10954 D55 1.89164 0.00212 0.04336 0.09846 0.14162 2.03326 D56 -0.28540 0.00158 0.04883 0.10885 0.15759 -0.12780 D57 -2.31875 0.00142 0.04942 0.10846 0.15759 -2.16117 Item Value Threshold Converged? Maximum Force 0.005375 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.280630 0.001800 NO RMS Displacement 0.054495 0.001200 NO Predicted change in Energy=-1.394773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216627 0.232081 -1.309945 2 6 0 -4.250441 -0.077674 -2.355505 3 6 0 -3.952870 1.285979 -2.399052 4 1 0 -1.295633 0.009743 -1.867183 5 1 0 -4.752539 -0.717397 -3.053313 6 1 0 -4.218657 2.066604 -3.081607 7 1 0 -2.118917 0.262746 -0.218678 8 8 0 -2.718994 1.520556 -1.760974 9 8 0 -3.218285 -0.760052 -1.666930 10 6 0 -5.307271 2.322581 -1.021749 11 1 0 -4.892185 3.318555 -1.148681 12 6 0 -6.450478 1.931598 -1.696432 13 1 0 -6.996394 2.625010 -2.327641 14 6 0 -6.786106 0.558731 -1.694642 15 1 0 -7.594136 0.194918 -2.323008 16 6 0 -5.934342 -0.320828 -1.047122 17 1 0 -6.045080 -1.395621 -1.177542 18 6 0 -5.185290 0.095072 0.198248 19 1 0 -5.783958 -0.189484 1.089016 20 1 0 -4.242438 -0.482743 0.243618 21 6 0 -4.885652 1.606664 0.236378 22 1 0 -3.810603 1.781649 0.432218 23 1 0 -5.435692 2.072973 1.086128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307714 0.000000 3 C 2.304646 1.396422 0.000000 4 H 1.099172 2.996163 2.995425 0.000000 5 H 3.220511 1.071581 2.254117 3.726371 0.000000 6 H 3.242281 2.264103 1.070467 3.774861 2.834870 7 H 1.096062 3.037319 3.027279 1.859940 3.991466 8 O 1.454636 2.291972 1.408765 2.078411 3.288446 9 O 1.454333 1.416023 2.293874 2.080691 2.068287 10 C 3.742369 2.942281 2.192239 4.707145 3.698168 11 H 4.087901 3.660960 2.564587 4.939602 4.464979 12 C 4.578562 3.051510 2.673677 5.504100 3.426558 13 H 5.441322 3.852990 3.325830 6.288905 4.090620 14 C 4.597263 2.696543 3.008706 5.520548 2.758602 15 H 5.472228 3.354945 3.801975 6.317690 3.072513 16 C 3.767784 2.146278 2.887174 4.722224 2.361933 17 H 4.162211 2.518989 3.613918 5.000790 2.376798 18 C 3.332624 2.724966 3.111766 4.404852 3.379354 19 H 4.319558 3.772121 4.206720 5.378091 4.301326 20 H 2.651121 2.630510 3.193107 3.658099 3.344401 21 C 3.377024 3.155684 2.813968 4.456833 4.030018 22 H 2.824368 3.379636 2.877850 3.840830 4.391060 23 H 4.415023 4.227876 3.868411 5.488083 5.038634 6 7 8 9 10 6 H 0.000000 7 H 3.982358 0.000000 8 O 2.071528 2.078666 0.000000 9 O 3.315424 2.086183 2.336516 0.000000 10 C 2.343847 3.879877 2.808714 3.779252 0.000000 11 H 2.399422 4.230117 2.886254 4.439094 1.086449 12 C 2.630202 4.871473 3.754610 4.206295 1.383831 13 H 2.931912 5.815307 4.453884 5.115592 2.156375 14 C 3.284683 4.903950 4.179821 3.803854 2.398104 15 H 3.933515 5.866074 5.083326 4.526641 3.383781 16 C 3.575267 3.947702 3.773426 2.820292 2.716886 17 H 4.352963 4.368565 4.461762 2.938404 3.793897 18 C 3.946995 3.099127 3.457336 2.842400 2.542650 19 H 4.993415 3.917537 4.521137 3.808341 3.315573 20 H 4.190090 2.297567 3.217527 2.185402 3.256511 21 C 3.415473 3.109343 2.948091 3.464685 1.507708 22 H 3.548898 2.364854 2.463711 3.349255 2.155607 23 H 4.341800 3.997554 3.973865 4.530149 2.126486 11 12 13 14 15 11 H 0.000000 12 C 2.156840 0.000000 13 H 2.509710 1.085020 0.000000 14 C 3.391406 1.413298 2.171270 0.000000 15 H 4.293797 2.171775 2.502532 1.086331 0.000000 16 C 3.787019 2.400296 3.383141 1.385066 2.156106 17 H 4.853190 3.391751 4.288729 2.153138 2.498295 18 C 3.505848 2.926319 4.007592 2.522028 3.488444 19 H 4.255453 3.563980 4.589653 3.051701 3.881548 20 H 4.100065 3.803719 4.884032 3.363297 4.275589 21 C 2.202045 2.507991 3.473680 2.904949 3.984892 22 H 2.455838 3.394492 4.298527 3.856511 4.942075 23 H 2.615577 2.965201 3.793988 3.442271 4.450638 16 17 18 19 20 16 C 0.000000 17 H 1.088325 0.000000 18 C 1.511622 2.203226 0.000000 19 H 2.145449 2.580743 1.110334 0.000000 20 H 2.134189 2.470335 1.106751 1.782409 0.000000 21 C 2.542115 3.515275 1.541475 2.181763 2.186184 22 H 3.334535 4.204671 2.188389 2.865463 2.312904 23 H 3.244949 4.186490 2.182458 2.289107 2.943699 21 22 23 21 C 0.000000 22 H 1.106663 0.000000 23 H 1.114479 1.775776 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 -2.384024 -0.039536 0.327137 2 6 0 -0.645098 0.715006 -0.989049 3 6 0 -0.623238 -0.681015 -1.014329 4 1 0 -3.400678 -0.044406 -0.090680 5 1 0 -0.407799 1.442455 -1.739244 6 1 0 -0.283721 -1.389698 -1.741238 7 1 0 -2.316899 -0.075026 1.420565 8 8 0 -1.666920 -1.184113 -0.212931 9 8 0 -1.698919 1.151333 -0.149882 10 6 0 1.114283 -1.355610 0.139730 11 1 0 0.926435 -2.422335 0.054983 12 6 0 2.029435 -0.721839 -0.682353 13 1 0 2.625780 -1.280229 -1.396384 14 6 0 2.036190 0.691283 -0.703609 15 1 0 2.641461 1.221984 -1.433074 16 6 0 1.104767 1.360440 0.072978 17 1 0 0.945084 2.429623 -0.052716 18 6 0 0.655430 0.802227 1.403953 19 1 0 1.291969 1.231020 2.206322 20 1 0 -0.379141 1.147480 1.592000 21 6 0 0.720954 -0.736934 1.457196 22 1 0 -0.246021 -1.152248 1.799506 23 1 0 1.478054 -1.050503 2.212535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9045995 1.0965436 1.0189823 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3478133220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.019859 0.003756 0.010271 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.495771541460E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008761 0.000308681 -0.000127284 2 6 0.007234280 0.007716075 -0.006684643 3 6 0.004445066 -0.009359535 -0.002850748 4 1 -0.000178237 -0.000032215 0.000201710 5 1 -0.001205876 -0.001047555 0.001023503 6 1 0.001316701 0.000414937 -0.000593346 7 1 -0.000367396 -0.000477566 0.000402238 8 8 0.000184460 -0.000488903 -0.001096330 9 8 0.000967174 0.001837696 -0.002164168 10 6 -0.007895834 0.001203938 0.004001524 11 1 0.000177538 0.001173756 0.000475311 12 6 0.001496471 0.002488334 0.003344853 13 1 0.000235280 -0.000513520 -0.001065370 14 6 0.001110019 -0.003627164 0.000420968 15 1 0.000612153 0.000684434 -0.000153271 16 6 -0.007075362 0.001474991 0.006150954 17 1 -0.000485610 -0.000916703 0.000888605 18 6 -0.002782202 0.001220622 -0.002900446 19 1 0.000584184 -0.000249054 -0.001612296 20 1 0.001111079 -0.001659486 0.004030293 21 6 -0.001123631 0.000397106 -0.000402679 22 1 0.000406114 0.000117401 0.000031147 23 1 0.001242390 -0.000666272 -0.001320526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009359535 RMS 0.002811301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008448189 RMS 0.001486228 Search for a local minimum. Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.60D-03 DEPred=-1.39D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 4.0448D+00 1.7816D+00 Trust test= 1.15D+00 RLast= 5.94D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00971 0.01259 0.01466 0.01672 Eigenvalues --- 0.02033 0.02123 0.02232 0.02554 0.02736 Eigenvalues --- 0.03149 0.03542 0.03825 0.04162 0.05153 Eigenvalues --- 0.05639 0.06175 0.07175 0.07898 0.08718 Eigenvalues --- 0.09174 0.09546 0.10116 0.11015 0.12258 Eigenvalues --- 0.13224 0.13958 0.14843 0.14983 0.15449 Eigenvalues --- 0.15762 0.15926 0.19584 0.20314 0.21198 Eigenvalues --- 0.22090 0.24011 0.29210 0.30682 0.31894 Eigenvalues --- 0.32195 0.32532 0.32757 0.33243 0.33622 Eigenvalues --- 0.34052 0.34907 0.35123 0.35135 0.35171 Eigenvalues --- 0.35330 0.35713 0.37255 0.37478 0.37703 Eigenvalues --- 0.43432 0.47294 0.51888 0.54843 0.60346 Eigenvalues --- 0.666771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.20803439D-04 EMin= 2.76717041D-03 Quartic linear search produced a step of 0.46570. Iteration 1 RMS(Cart)= 0.03647381 RMS(Int)= 0.00089387 Iteration 2 RMS(Cart)= 0.00169305 RMS(Int)= 0.00034489 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00034489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034489 Iteration 1 RMS(Cart)= 0.00014564 RMS(Int)= 0.00002642 Iteration 2 RMS(Cart)= 0.00002044 RMS(Int)= 0.00002797 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00002841 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07713 -0.00025 -0.00042 -0.00107 -0.00149 2.07564 R2 2.07126 0.00035 -0.00069 0.00110 0.00041 2.07166 R3 2.74886 -0.00175 0.00160 -0.00227 -0.00079 2.74807 R4 2.74829 -0.00096 0.00303 -0.00377 -0.00089 2.74740 R5 2.63885 -0.00401 0.00483 -0.00989 -0.00504 2.63381 R6 2.02499 0.00052 0.00077 0.00198 0.00275 2.02775 R7 2.67590 0.00098 -0.00367 -0.00044 -0.00413 2.67177 R8 4.05588 0.00845 0.00000 0.00000 0.00000 4.05588 R9 2.02289 0.00035 -0.00264 0.00032 -0.00232 2.02057 R10 2.66218 -0.00086 -0.00050 -0.00028 -0.00070 2.66148 R11 4.14273 0.00758 0.00000 0.00000 0.00000 4.14273 R12 4.12981 0.00204 0.07892 0.06103 0.13978 4.26959 R13 2.05309 0.00109 0.00007 0.00448 0.00455 2.05764 R14 2.61506 -0.00275 -0.00078 -0.00475 -0.00559 2.60947 R15 2.84916 -0.00088 -0.00052 -0.00265 -0.00343 2.84572 R16 2.05039 0.00017 -0.00036 0.00064 0.00029 2.05068 R17 2.67075 0.00092 -0.00141 0.00433 0.00320 2.67395 R18 2.05287 -0.00060 -0.00025 -0.00182 -0.00206 2.05081 R19 2.61740 -0.00252 -0.00191 -0.00285 -0.00444 2.61296 R20 2.05664 0.00085 -0.00048 0.00313 0.00265 2.05929 R21 2.85655 -0.00252 0.00053 -0.01107 -0.01049 2.84606 R22 2.09823 -0.00154 0.00431 -0.00456 -0.00025 2.09798 R23 2.09146 0.00203 -0.00461 0.00586 0.00125 2.09271 R24 2.91297 -0.00050 0.00059 0.00035 0.00083 2.91379 R25 2.09129 0.00042 0.00141 0.00227 0.00368 2.09497 R26 2.10606 -0.00190 0.00073 -0.00750 -0.00677 2.09929 A1 2.02162 0.00013 0.00081 0.00253 0.00330 2.02492 A2 1.88741 -0.00026 -0.00195 0.00228 0.00044 1.88786 A3 1.89090 0.00003 -0.00085 0.00100 0.00030 1.89120 A4 1.89095 0.00081 -0.00250 0.00433 0.00204 1.89299 A5 1.90167 -0.00050 0.00236 -0.00503 -0.00256 1.89912 A6 1.86533 -0.00024 0.00229 -0.00580 -0.00415 1.86118 A7 2.29498 0.00107 -0.00642 0.01095 0.00458 2.29956 A8 1.90755 -0.00114 0.00281 -0.00389 -0.00154 1.90601 A9 1.95035 -0.00003 0.00077 -0.00023 0.00073 1.95108 A10 2.31733 -0.00008 0.00169 0.00199 0.00366 2.32099 A11 1.91253 0.00170 -0.00116 0.00210 0.00084 1.91337 A12 1.96583 -0.00169 0.00377 -0.01094 -0.00716 1.95867 A13 1.87070 -0.00050 -0.00040 0.00205 0.00114 1.87184 A14 1.86779 0.00020 -0.00148 0.00595 0.00427 1.87206 A15 1.59241 0.00125 0.00404 -0.01307 -0.00866 1.58375 A16 1.59317 0.00047 0.00471 0.00620 0.01086 1.60403 A17 2.11492 0.00012 -0.00645 -0.00086 -0.00698 2.10794 A18 2.01081 -0.00038 -0.00332 -0.00344 -0.00629 2.00452 A19 2.09867 0.00030 0.01011 0.00423 0.01359 2.11226 A20 2.11615 0.00055 -0.00207 0.00149 -0.00049 2.11566 A21 2.06011 -0.00019 0.00173 0.00007 0.00134 2.06145 A22 2.09676 -0.00044 0.00088 -0.00492 -0.00384 2.09292 A23 2.09581 -0.00048 0.00299 -0.00446 -0.00147 2.09435 A24 2.06169 0.00002 -0.00320 0.00101 -0.00221 2.05948 A25 2.11199 0.00051 0.00164 0.00354 0.00515 2.11714 A26 2.10428 0.00010 -0.00049 0.00134 0.00107 2.10535 A27 2.11200 0.00038 -0.00005 -0.00009 -0.00098 2.11102 A28 2.00519 -0.00055 0.00121 -0.00474 -0.00301 2.00219 A29 1.89996 -0.00074 -0.00709 -0.00869 -0.01508 1.88488 A30 1.88838 -0.00083 0.01750 -0.00327 0.01438 1.90277 A31 1.96763 0.00029 0.00241 0.00319 0.00429 1.97193 A32 1.86779 -0.00077 -0.00407 0.00010 -0.00430 1.86349 A33 1.91375 0.00037 -0.00262 0.00423 0.00158 1.91534 A34 1.92341 0.00158 -0.00611 0.00406 -0.00146 1.92195 A35 2.01489 -0.00099 -0.04360 -0.02838 -0.07162 1.94327 A36 1.97212 -0.00034 -0.00210 0.00097 -0.00247 1.96965 A37 1.92223 0.00031 -0.00325 -0.00048 -0.00336 1.91887 A38 1.87502 -0.00013 0.00458 0.00085 0.00584 1.88087 A39 1.92651 0.00027 -0.00206 0.00242 0.00073 1.92725 A40 1.91052 0.00005 0.00439 -0.00026 0.00443 1.91495 A41 1.85288 -0.00016 -0.00116 -0.00386 -0.00517 1.84771 D1 2.00095 -0.00011 0.02320 0.01860 0.04166 2.04261 D2 -2.07831 0.00041 0.02128 0.02603 0.04737 -2.03094 D3 -0.03148 0.00011 0.02398 0.01928 0.04322 0.01174 D4 -1.99022 0.00014 -0.02564 -0.01015 -0.03576 -2.02598 D5 2.69215 -0.00074 -0.03178 -0.01282 -0.04456 2.64758 D6 2.07964 0.00029 -0.02765 -0.01063 -0.03837 2.04126 D7 0.47882 -0.00059 -0.03379 -0.01329 -0.04718 0.43164 D8 0.03990 -0.00027 -0.02714 -0.01000 -0.03724 0.00266 D9 -1.56092 -0.00115 -0.03328 -0.01267 -0.04605 -1.60697 D10 0.11616 -0.00040 0.01131 -0.01800 -0.00656 0.10960 D11 -2.54223 0.00011 -0.00041 0.00280 0.00247 -2.53976 D12 2.67279 -0.00080 0.00639 -0.00527 0.00097 2.67376 D13 0.01439 -0.00029 -0.00534 0.01553 0.01001 0.02440 D14 -0.03389 0.00035 0.02045 -0.00313 0.01749 -0.01640 D15 1.56637 0.00180 0.02610 -0.01472 0.01194 1.57830 D16 2.64620 0.00053 0.01382 0.01129 0.02500 2.67121 D17 -2.03673 0.00198 0.01946 -0.00030 0.01945 -2.01728 D18 0.01115 0.00010 -0.01189 -0.02154 -0.03339 -0.02224 D19 -2.75197 0.00024 -0.02075 -0.00833 -0.02912 -2.78109 D20 1.82996 0.00443 -0.03123 0.02441 -0.00721 1.82275 D21 -0.03848 0.00417 -0.02995 0.01866 -0.01147 -0.04996 D22 -0.06078 0.00069 0.00060 0.03109 0.03179 -0.02899 D23 2.92825 0.00006 0.00466 0.00559 0.01055 2.93879 D24 2.70193 0.00075 0.00098 0.03013 0.03148 2.73341 D25 -0.59223 0.00011 0.00505 0.00463 0.01024 -0.58199 D26 -2.87728 -0.00029 -0.03767 -0.02707 -0.06465 -2.94193 D27 -0.71386 0.00004 -0.04445 -0.02357 -0.06801 -0.78187 D28 1.29685 -0.00005 -0.04496 -0.02792 -0.07267 1.22418 D29 0.62165 -0.00043 -0.03714 -0.02658 -0.06390 0.55776 D30 2.78507 -0.00010 -0.04392 -0.02308 -0.06726 2.71781 D31 -1.48740 -0.00020 -0.04443 -0.02744 -0.07191 -1.55931 D32 -2.99448 0.00012 0.00256 0.01255 0.01490 -2.97958 D33 -0.02809 0.00050 0.01134 0.01348 0.02502 -0.00307 D34 -0.00369 -0.00042 0.00629 -0.01207 -0.00576 -0.00945 D35 2.96270 -0.00003 0.01507 -0.01115 0.00436 2.96706 D36 -2.93745 -0.00099 0.00284 -0.02080 -0.01856 -2.95601 D37 0.59316 -0.00068 0.00056 -0.00922 -0.00916 0.58399 D38 0.02724 -0.00071 0.01185 -0.02071 -0.00901 0.01823 D39 -2.72534 -0.00040 0.00958 -0.00913 0.00039 -2.72495 D40 1.61975 0.00044 -0.03870 -0.01237 -0.05144 1.56831 D41 -2.63947 -0.00131 -0.03769 -0.01864 -0.05693 -2.69640 D42 -0.50781 0.00030 -0.03193 -0.01372 -0.04566 -0.55348 D43 -1.15356 0.00061 -0.04051 -0.00262 -0.04340 -1.19696 D44 0.87040 -0.00114 -0.03951 -0.00889 -0.04889 0.82151 D45 3.00206 0.00047 -0.03374 -0.00397 -0.03762 2.96444 D46 0.69820 0.00229 0.03198 0.00336 0.03386 0.73207 D47 2.74300 0.00060 0.03057 -0.00844 0.02124 2.76424 D48 -1.46034 0.00147 0.02141 -0.00104 0.01980 -1.44054 D49 -0.07854 0.00025 0.04629 0.02905 0.07535 -0.00319 D50 -2.23961 -0.00011 0.05373 0.02713 0.08099 -2.15862 D51 2.01022 -0.00010 0.05372 0.03057 0.08422 2.09444 D52 -2.19830 0.00073 0.05559 0.03500 0.09060 -2.10770 D53 1.92382 0.00037 0.06303 0.03308 0.09624 2.02005 D54 -0.10954 0.00038 0.06303 0.03652 0.09947 -0.01008 D55 2.03326 0.00051 0.06595 0.02991 0.09576 2.12902 D56 -0.12780 0.00015 0.07339 0.02800 0.10140 -0.02641 D57 -2.16117 0.00015 0.07339 0.03144 0.10463 -2.05654 Item Value Threshold Converged? Maximum Force 0.004190 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.180771 0.001800 NO RMS Displacement 0.036278 0.001200 NO Predicted change in Energy=-6.139502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223939 0.230065 -1.301428 2 6 0 -4.255301 -0.049183 -2.363549 3 6 0 -3.942969 1.308776 -2.394239 4 1 0 -1.290973 -0.005444 -1.831101 5 1 0 -4.772826 -0.679334 -3.061035 6 1 0 -4.200859 2.101151 -3.064243 7 1 0 -2.161431 0.259910 -0.207341 8 8 0 -2.698140 1.522122 -1.770974 9 8 0 -3.228713 -0.747380 -1.687105 10 6 0 -5.323951 2.316982 -1.022263 11 1 0 -4.936241 3.327674 -1.139712 12 6 0 -6.464523 1.915780 -1.689307 13 1 0 -7.015988 2.602217 -2.323568 14 6 0 -6.780164 0.536487 -1.700259 15 1 0 -7.578733 0.167665 -2.335871 16 6 0 -5.925180 -0.330315 -1.044846 17 1 0 -6.026239 -1.408386 -1.167560 18 6 0 -5.196288 0.095952 0.202256 19 1 0 -5.835712 -0.152561 1.075140 20 1 0 -4.271168 -0.504421 0.302623 21 6 0 -4.856724 1.599941 0.216791 22 1 0 -3.766492 1.749093 0.351561 23 1 0 -5.340032 2.084872 1.091632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309223 0.000000 3 C 2.304977 1.393752 0.000000 4 H 1.098382 3.012084 3.012869 0.000000 5 H 3.228010 1.073038 2.255185 3.753687 0.000000 6 H 3.242945 2.262271 1.069238 3.798133 2.838706 7 H 1.096278 3.021434 3.009406 1.861372 3.980595 8 O 1.454218 2.290173 1.408395 2.077785 3.288615 9 O 1.453862 1.413838 2.288663 2.079913 2.067994 10 C 3.747430 2.922293 2.192239 4.723642 3.665821 11 H 4.120427 3.655766 2.576117 4.987552 4.446831 12 C 4.579808 3.032548 2.687679 5.520582 3.387934 13 H 5.443859 3.827912 3.334880 6.310167 4.042797 14 C 4.583901 2.675425 3.021211 5.517429 2.712810 15 H 5.454153 3.330614 3.811078 6.310363 3.019335 16 C 3.752205 2.146278 2.904590 4.711647 2.348352 17 H 4.142454 2.532596 3.636994 4.983099 2.384912 18 C 3.333753 2.736764 3.127864 4.404124 3.380748 19 H 4.340436 3.785891 4.213618 5.396530 4.302925 20 H 2.702517 2.704804 3.266261 3.699097 3.405356 21 C 3.333632 3.120813 2.781583 4.414261 3.993279 22 H 2.723838 3.293107 2.786475 3.737728 4.307642 23 H 4.344776 4.203464 3.834763 5.413563 5.020677 6 7 8 9 10 6 H 0.000000 7 H 3.963751 0.000000 8 O 2.065426 2.079947 0.000000 9 O 3.309940 2.084089 2.332205 0.000000 10 C 2.340428 3.859687 2.843810 3.771254 0.000000 11 H 2.397700 4.240291 2.944080 4.452119 1.088858 12 C 2.654993 4.843009 3.787780 4.190811 1.380874 13 H 2.953746 5.790642 4.485061 5.095913 2.153541 14 C 3.310806 4.861892 4.199928 3.776412 2.397998 15 H 3.959662 5.821195 5.096454 4.492313 3.380705 16 C 3.600455 3.900717 3.791117 2.803101 2.714805 17 H 4.387056 4.317635 4.475290 2.921131 3.793769 18 C 3.960014 3.066759 3.488314 2.855214 2.539433 19 H 4.988632 3.913468 4.555138 3.844510 3.280189 20 H 4.257902 2.301143 3.298650 2.259372 3.289983 21 C 3.383276 3.039766 2.935430 3.432951 1.505890 22 H 3.461263 2.259704 2.387058 3.267682 2.153037 23 H 4.309208 3.888614 3.935834 4.494519 2.126661 11 12 13 14 15 11 H 0.000000 12 C 2.152009 0.000000 13 H 2.500629 1.085171 0.000000 14 C 3.391901 1.414991 2.170568 0.000000 15 H 4.289431 2.171501 2.498775 1.085240 0.000000 16 C 3.790499 2.398159 3.380049 1.382718 2.156146 17 H 4.859953 3.393287 4.289626 2.152836 2.501824 18 C 3.508922 2.915168 3.996555 2.514418 3.481850 19 H 4.222162 3.509359 4.531342 3.011580 3.843913 20 H 4.148205 3.825697 4.907352 3.374919 4.284079 21 C 2.198065 2.513559 3.481436 2.916442 3.997103 22 H 2.466603 3.387078 4.294573 3.842212 4.925077 23 H 2.585827 3.004445 3.839279 3.502304 4.520536 16 17 18 19 20 16 C 0.000000 17 H 1.089729 0.000000 18 C 1.506071 2.197328 0.000000 19 H 2.129305 2.577422 1.110202 0.000000 20 H 2.140500 2.461476 1.107414 1.779996 0.000000 21 C 2.541498 3.512011 1.541913 2.183218 2.185996 22 H 3.306633 4.169396 2.190772 2.901986 2.309852 23 H 3.277204 4.216359 2.183450 2.291741 2.910230 21 22 23 21 C 0.000000 22 H 1.108609 0.000000 23 H 1.110897 1.771010 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 -2.375774 -0.001299 0.334526 2 6 0 -0.623937 0.685460 -1.004107 3 6 0 -0.633216 -0.708249 -0.998377 4 1 0 -3.402465 0.012658 -0.055544 5 1 0 -0.359588 1.395181 -1.764255 6 1 0 -0.304996 -1.442341 -1.703112 7 1 0 -2.276241 -0.016469 1.426171 8 8 0 -1.701398 -1.170994 -0.205641 9 8 0 -1.673031 1.160939 -0.184194 10 6 0 1.113015 -1.357779 0.156914 11 1 0 0.942917 -2.431163 0.089627 12 6 0 2.033338 -0.735453 -0.663165 13 1 0 2.626939 -1.301538 -1.373646 14 6 0 2.035315 0.678746 -0.710453 15 1 0 2.636837 1.196021 -1.450954 16 6 0 1.112162 1.355478 0.065261 17 1 0 0.957047 2.426342 -0.063965 18 6 0 0.676202 0.812655 1.400750 19 1 0 1.361791 1.215929 2.175273 20 1 0 -0.334292 1.200210 1.635421 21 6 0 0.678864 -0.728329 1.454222 22 1 0 -0.322524 -1.107160 1.741839 23 1 0 1.374185 -1.074611 2.248394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9076408 1.0984054 1.0203231 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5568856973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.006610 0.001357 0.005189 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.566106539156E-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 -0.000621843 0.000062253 -0.000615885 2 6 0.008317711 0.005261837 -0.007242953 3 6 0.004142069 -0.008804468 -0.005211664 4 1 -0.000001792 0.000020137 0.000107147 5 1 -0.000531399 -0.000638393 0.001078566 6 1 0.000797854 0.001035691 -0.000918817 7 1 -0.000009124 -0.000460903 0.000457066 8 8 0.000133440 0.000416200 0.000164924 9 8 0.001614767 -0.000169477 -0.001344701 10 6 -0.006873356 0.004500225 0.005286812 11 1 0.000272396 0.000420154 0.000232015 12 6 0.001393668 0.001631562 0.000993079 13 1 -0.000194954 -0.000261511 -0.000520712 14 6 -0.000146123 -0.002164829 0.001236273 15 1 0.000336870 0.000359646 -0.000465849 16 6 -0.008809307 -0.000535096 0.004233200 17 1 -0.000052133 -0.000501300 0.000215766 18 6 -0.000399548 0.001619437 0.000097724 19 1 0.000674697 -0.000037092 -0.000255748 20 1 0.000554776 -0.001178883 0.002495821 21 6 -0.000642692 -0.000437261 -0.000100266 22 1 -0.000106185 0.000197662 0.000302977 23 1 0.000150208 -0.000335590 -0.000224776 ------------------------------------------------------------------- Cartesian Forces: Max 0.008809307 RMS 0.002686921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009845586 RMS 0.001295005 Search for a local minimum. Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -7.03D-04 DEPred=-6.14D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 4.0448D+00 1.2390D+00 Trust test= 1.15D+00 RLast= 4.13D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00966 0.01305 0.01470 0.01676 Eigenvalues --- 0.02015 0.02127 0.02219 0.02457 0.02755 Eigenvalues --- 0.02971 0.03493 0.03829 0.03920 0.05188 Eigenvalues --- 0.05630 0.06171 0.07148 0.07930 0.08736 Eigenvalues --- 0.09228 0.09565 0.10068 0.10960 0.12292 Eigenvalues --- 0.13058 0.13905 0.14686 0.14887 0.15176 Eigenvalues --- 0.15742 0.15839 0.19601 0.20355 0.21323 Eigenvalues --- 0.22126 0.23893 0.29085 0.30740 0.31898 Eigenvalues --- 0.32005 0.32502 0.32763 0.33000 0.33765 Eigenvalues --- 0.34053 0.34801 0.35121 0.35133 0.35177 Eigenvalues --- 0.35321 0.35896 0.37452 0.37491 0.38117 Eigenvalues --- 0.43357 0.47167 0.51834 0.52970 0.60366 Eigenvalues --- 0.689871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53936846D-04 EMin= 2.76942241D-03 Quartic linear search produced a step of 0.26838. Iteration 1 RMS(Cart)= 0.01180517 RMS(Int)= 0.00017982 Iteration 2 RMS(Cart)= 0.00041203 RMS(Int)= 0.00008256 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008256 Iteration 1 RMS(Cart)= 0.00004343 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07564 -0.00006 -0.00040 -0.00004 -0.00044 2.07520 R2 2.07166 0.00044 0.00011 0.00153 0.00164 2.07330 R3 2.74807 -0.00005 -0.00021 0.00077 0.00051 2.74859 R4 2.74740 -0.00083 -0.00024 -0.00201 -0.00229 2.74511 R5 2.63381 -0.00290 -0.00135 -0.00415 -0.00551 2.62830 R6 2.02775 -0.00007 0.00074 -0.00004 0.00070 2.02845 R7 2.67177 0.00067 -0.00111 -0.00028 -0.00139 2.67037 R8 4.05588 0.00867 0.00000 0.00000 0.00000 4.05588 R9 2.02057 0.00115 -0.00062 0.00335 0.00273 2.02330 R10 2.66148 0.00035 -0.00019 0.00101 0.00083 2.66231 R11 4.14273 0.00985 0.00000 0.00000 0.00000 4.14273 R12 4.26959 0.00220 0.03751 0.04396 0.08145 4.35105 R13 2.05764 0.00046 0.00122 0.00120 0.00243 2.06007 R14 2.60947 -0.00080 -0.00150 -0.00154 -0.00308 2.60640 R15 2.84572 0.00016 -0.00092 0.00071 -0.00028 2.84544 R16 2.05068 0.00024 0.00008 0.00080 0.00088 2.05155 R17 2.67395 0.00143 0.00086 0.00410 0.00500 2.67894 R18 2.05081 -0.00010 -0.00055 -0.00023 -0.00078 2.05002 R19 2.61296 -0.00108 -0.00119 -0.00187 -0.00298 2.60998 R20 2.05929 0.00048 0.00071 0.00094 0.00166 2.06095 R21 2.84606 0.00096 -0.00282 0.00427 0.00149 2.84755 R22 2.09798 -0.00058 -0.00007 -0.00052 -0.00058 2.09739 R23 2.09271 0.00183 0.00034 0.00433 0.00470 2.09741 R24 2.91379 -0.00023 0.00022 -0.00073 -0.00049 2.91330 R25 2.09497 -0.00004 0.00099 -0.00012 0.00087 2.09583 R26 2.09929 -0.00039 -0.00182 -0.00079 -0.00261 2.09668 A1 2.02492 -0.00004 0.00088 -0.00106 -0.00019 2.02472 A2 1.88786 -0.00007 0.00012 0.00060 0.00073 1.88859 A3 1.89120 0.00022 0.00008 0.00003 0.00016 1.89135 A4 1.89299 0.00054 0.00055 0.00352 0.00413 1.89712 A5 1.89912 -0.00043 -0.00069 -0.00311 -0.00378 1.89534 A6 1.86118 -0.00023 -0.00111 0.00013 -0.00114 1.86005 A7 2.29956 0.00082 0.00123 0.00762 0.00884 2.30839 A8 1.90601 0.00032 -0.00041 0.00153 0.00098 1.90698 A9 1.95108 -0.00091 0.00020 -0.00315 -0.00296 1.94812 A10 2.32099 0.00053 0.00098 0.00283 0.00380 2.32479 A11 1.91337 0.00027 0.00023 -0.00021 0.00002 1.91340 A12 1.95867 -0.00081 -0.00192 -0.00388 -0.00579 1.95288 A13 1.87184 -0.00019 0.00031 -0.00082 -0.00065 1.87119 A14 1.87206 -0.00016 0.00115 -0.00052 0.00061 1.87267 A15 1.58375 -0.00046 -0.00232 0.00133 -0.00089 1.58287 A16 1.60403 0.00078 0.00291 0.00064 0.00356 1.60759 A17 2.10794 0.00040 -0.00187 0.00215 0.00034 2.10828 A18 2.00452 0.00001 -0.00169 -0.00032 -0.00192 2.00260 A19 2.11226 -0.00043 0.00365 -0.00214 0.00137 2.11363 A20 2.11566 0.00030 -0.00013 0.00211 0.00198 2.11764 A21 2.06145 0.00028 0.00036 0.00096 0.00122 2.06267 A22 2.09292 -0.00058 -0.00103 -0.00326 -0.00427 2.08865 A23 2.09435 -0.00041 -0.00039 -0.00351 -0.00396 2.09038 A24 2.05948 0.00004 -0.00059 -0.00021 -0.00081 2.05868 A25 2.11714 0.00033 0.00138 0.00072 0.00203 2.11918 A26 2.10535 0.00031 0.00029 0.00204 0.00233 2.10768 A27 2.11102 -0.00020 -0.00026 -0.00128 -0.00165 2.10937 A28 2.00219 -0.00006 -0.00081 -0.00053 -0.00126 2.00092 A29 1.88488 -0.00015 -0.00405 -0.00285 -0.00673 1.87815 A30 1.90277 0.00047 0.00386 0.01011 0.01389 1.91666 A31 1.97193 -0.00002 0.00115 -0.00133 -0.00048 1.97145 A32 1.86349 -0.00027 -0.00115 -0.00920 -0.01038 1.85310 A33 1.91534 0.00001 0.00042 -0.00524 -0.00489 1.91045 A34 1.92195 -0.00004 -0.00039 0.00788 0.00759 1.92954 A35 1.94327 0.00074 -0.01922 -0.02075 -0.03969 1.90358 A36 1.96965 0.00044 -0.00066 0.00247 0.00166 1.97131 A37 1.91887 -0.00019 -0.00090 0.00045 -0.00039 1.91848 A38 1.88087 0.00004 0.00157 0.00096 0.00256 1.88343 A39 1.92725 -0.00003 0.00020 0.00109 0.00134 1.92858 A40 1.91495 -0.00025 0.00119 -0.00254 -0.00133 1.91362 A41 1.84771 -0.00004 -0.00139 -0.00281 -0.00422 1.84349 D1 2.04261 -0.00015 0.01118 0.00412 0.01526 2.05786 D2 -2.03094 0.00010 0.01271 0.00551 0.01823 -2.01271 D3 0.01174 -0.00026 0.01160 0.00372 0.01530 0.02703 D4 -2.02598 0.00023 -0.00960 -0.00796 -0.01753 -2.04351 D5 2.64758 -0.00045 -0.01196 -0.00903 -0.02101 2.62657 D6 2.04126 0.00042 -0.01030 -0.00456 -0.01487 2.02639 D7 0.43164 -0.00026 -0.01266 -0.00563 -0.01834 0.41329 D8 0.00266 0.00014 -0.00999 -0.00718 -0.01719 -0.01453 D9 -1.60697 -0.00054 -0.01236 -0.00825 -0.02067 -1.62763 D10 0.10960 -0.00058 -0.00176 -0.02135 -0.02310 0.08650 D11 -2.53976 -0.00032 0.00066 -0.01683 -0.01617 -2.55593 D12 2.67376 -0.00044 0.00026 -0.01033 -0.01010 2.66366 D13 0.02440 -0.00018 0.00269 -0.00581 -0.00316 0.02124 D14 -0.01640 0.00002 0.00469 0.00804 0.01280 -0.00360 D15 1.57830 -0.00023 0.00320 0.00960 0.01301 1.59131 D16 2.67121 0.00065 0.00671 0.02023 0.02688 2.69808 D17 -2.01728 0.00041 0.00522 0.02179 0.02709 -1.99019 D18 -0.02224 0.00027 -0.00896 0.00118 -0.00778 -0.03002 D19 -2.78109 0.00013 -0.00782 0.00287 -0.00498 -2.78606 D20 1.82275 -0.00012 -0.00194 -0.01213 -0.01416 1.80860 D21 -0.04996 0.00004 -0.00308 -0.01168 -0.01481 -0.06477 D22 -0.02899 0.00032 0.00853 0.00767 0.01623 -0.01276 D23 2.93879 0.00028 0.00283 0.00605 0.00892 2.94772 D24 2.73341 0.00026 0.00845 0.00666 0.01519 2.74860 D25 -0.58199 0.00023 0.00275 0.00503 0.00788 -0.57411 D26 -2.94193 0.00008 -0.01735 0.00427 -0.01308 -2.95501 D27 -0.78187 0.00021 -0.01825 0.00781 -0.01044 -0.79231 D28 1.22418 0.00008 -0.01950 0.00524 -0.01423 1.20995 D29 0.55776 0.00004 -0.01715 0.00469 -0.01251 0.54525 D30 2.71781 0.00017 -0.01805 0.00822 -0.00987 2.70795 D31 -1.55931 0.00005 -0.01930 0.00566 -0.01366 -1.57297 D32 -2.97958 0.00008 0.00400 0.00949 0.01342 -2.96617 D33 -0.00307 -0.00018 0.00671 -0.01053 -0.00376 -0.00683 D34 -0.00945 0.00014 -0.00155 0.00842 0.00687 -0.00258 D35 2.96706 -0.00012 0.00117 -0.01159 -0.01031 2.95675 D36 -2.95601 0.00002 -0.00498 0.00796 0.00286 -2.95315 D37 0.58399 -0.00010 -0.00246 0.00740 0.00486 0.58885 D38 0.01823 -0.00031 -0.00242 -0.01275 -0.01521 0.00302 D39 -2.72495 -0.00044 0.00010 -0.01331 -0.01322 -2.73817 D40 1.56831 0.00024 -0.01381 -0.00706 -0.02094 1.54737 D41 -2.69640 0.00008 -0.01528 -0.01415 -0.02960 -2.72600 D42 -0.55348 0.00035 -0.01226 0.00239 -0.00985 -0.56332 D43 -1.19696 0.00004 -0.01165 -0.00815 -0.01985 -1.21681 D44 0.82151 -0.00012 -0.01312 -0.01524 -0.02851 0.79300 D45 2.96444 0.00015 -0.01010 0.00130 -0.00875 2.95568 D46 0.73207 0.00039 0.00909 0.01004 0.01884 0.75091 D47 2.76424 0.00030 0.00570 0.00691 0.01234 2.77658 D48 -1.44054 0.00013 0.00531 -0.00045 0.00452 -1.43602 D49 -0.00319 -0.00038 0.02022 -0.00785 0.01241 0.00922 D50 -2.15862 -0.00042 0.02174 -0.01106 0.01070 -2.14792 D51 2.09444 -0.00021 0.02260 -0.00677 0.01583 2.11027 D52 -2.10770 -0.00018 0.02432 0.00036 0.02468 -2.08302 D53 2.02005 -0.00023 0.02583 -0.00284 0.02298 2.04303 D54 -0.01008 -0.00001 0.02670 0.00145 0.02811 0.01803 D55 2.12902 0.00018 0.02570 0.01004 0.03578 2.16480 D56 -0.02641 0.00013 0.02721 0.00683 0.03407 0.00767 D57 -2.05654 0.00034 0.02808 0.01112 0.03921 -2.01733 Item Value Threshold Converged? Maximum Force 0.002889 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.064722 0.001800 NO RMS Displacement 0.011959 0.001200 NO Predicted change in Energy=-1.612529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227949 0.238700 -1.304813 2 6 0 -4.257695 -0.044052 -2.366805 3 6 0 -3.947903 1.311385 -2.402144 4 1 0 -1.289121 0.002548 -1.823235 5 1 0 -4.787401 -0.681501 -3.048915 6 1 0 -4.203536 2.104364 -3.074600 7 1 0 -2.178334 0.267899 -0.209180 8 8 0 -2.700245 1.527964 -1.784681 9 8 0 -3.226454 -0.740636 -1.697353 10 6 0 -5.320733 2.315176 -1.018796 11 1 0 -4.935936 3.329070 -1.129965 12 6 0 -6.458605 1.914470 -1.687380 13 1 0 -7.005866 2.597367 -2.329844 14 6 0 -6.777232 0.533150 -1.698405 15 1 0 -7.566812 0.167654 -2.346343 16 6 0 -5.923381 -0.333463 -1.044594 17 1 0 -6.022145 -1.412593 -1.167659 18 6 0 -5.198084 0.092604 0.205620 19 1 0 -5.853447 -0.141363 1.070270 20 1 0 -4.282354 -0.520656 0.336872 21 6 0 -4.849955 1.594396 0.216558 22 1 0 -3.757929 1.739020 0.345378 23 1 0 -5.321468 2.080158 1.095611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308168 0.000000 3 C 2.305000 1.390838 0.000000 4 H 1.098147 3.018289 3.019488 0.000000 5 H 3.231014 1.073408 2.257137 3.769373 0.000000 6 H 3.242806 2.262653 1.070683 3.804912 2.846507 7 H 1.097144 3.012706 3.004883 1.861795 3.971483 8 O 1.454489 2.288177 1.408836 2.078377 3.291845 9 O 1.452652 1.413100 2.286484 2.078804 2.065616 10 C 3.736157 2.917727 2.192239 4.716912 3.658674 11 H 4.112681 3.656192 2.581802 4.984539 4.448496 12 C 4.566509 3.023480 2.679221 5.513389 3.374280 13 H 5.426093 3.811943 3.318150 6.298485 4.023634 14 C 4.575761 2.669830 3.017616 5.515114 2.694195 15 H 5.439971 3.315945 3.795752 6.301611 2.989950 16 C 3.748507 2.146279 2.907057 4.711215 2.329997 17 H 4.140230 2.534590 3.639573 4.983365 2.366055 18 C 3.335334 2.742330 3.138281 4.405037 3.370444 19 H 4.350828 3.790697 4.218914 5.406122 4.289043 20 H 2.737213 2.745474 3.312166 3.728170 3.427025 21 C 3.320752 3.115934 2.784132 4.401621 3.980821 22 H 2.704612 3.284059 2.787084 3.716615 4.294177 23 H 4.326992 4.199072 3.835620 5.394066 5.008901 6 7 8 9 10 6 H 0.000000 7 H 3.960388 0.000000 8 O 2.063011 2.083832 0.000000 9 O 3.308402 2.080951 2.330465 0.000000 10 C 2.349234 3.836860 2.841345 3.766222 0.000000 11 H 2.412037 4.221727 2.944648 4.450479 1.090142 12 C 2.654388 4.818401 3.779434 4.182880 1.379246 13 H 2.941219 5.764434 4.469810 5.081955 2.153637 14 C 3.314595 4.841282 4.197491 3.772341 2.399765 15 H 3.948776 5.797689 5.084229 4.481616 3.379215 16 C 3.608572 3.883932 3.794898 2.804515 2.716457 17 H 4.394628 4.303210 4.479132 2.923696 3.796103 18 C 3.974437 3.053142 3.501536 2.864074 2.540484 19 H 4.994542 3.912920 4.569473 3.862637 3.268419 20 H 4.305239 2.312335 3.346775 2.302475 3.310288 21 C 3.392587 3.013039 2.937792 3.428000 1.505741 22 H 3.468182 2.228643 2.387549 3.256364 2.152970 23 H 4.317525 3.855652 3.933422 4.488498 2.127428 11 12 13 14 15 11 H 0.000000 12 C 2.151819 0.000000 13 H 2.501941 1.085635 0.000000 14 C 3.395684 1.417636 2.170710 0.000000 15 H 4.289013 2.171110 2.493679 1.084825 0.000000 16 C 3.794270 2.398508 3.378374 1.381140 2.155581 17 H 4.864632 3.395579 4.289308 2.153547 2.504490 18 C 3.511014 2.914027 3.996310 2.512588 3.482674 19 H 4.210317 3.492463 4.515472 2.995648 3.834626 20 H 4.171231 3.842330 4.924526 3.387813 4.296635 21 C 2.197638 2.513003 3.483974 2.916801 3.998170 22 H 2.468318 3.384750 4.294493 3.840229 4.921599 23 H 2.581008 3.010908 3.852070 3.509845 4.532801 16 17 18 19 20 16 C 0.000000 17 H 1.090606 0.000000 18 C 1.506859 2.197860 0.000000 19 H 2.124722 2.579304 1.109893 0.000000 20 H 2.153244 2.466990 1.109899 1.774843 0.000000 21 C 2.541533 3.511705 1.541652 2.179147 2.193191 22 H 3.303996 4.165167 2.191863 2.907319 2.319748 23 H 3.281516 4.220504 2.181210 2.284469 2.901668 21 22 23 21 C 0.000000 22 H 1.109067 0.000000 23 H 1.109515 1.767450 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 -2.368640 0.008029 0.341744 2 6 0 -0.620866 0.672628 -1.011487 3 6 0 -0.635748 -0.718014 -0.993535 4 1 0 -3.400915 0.022102 -0.032606 5 1 0 -0.343506 1.381875 -1.767956 6 1 0 -0.316254 -1.463501 -1.692488 7 1 0 -2.252465 0.009199 1.432719 8 8 0 -1.706035 -1.169616 -0.196442 9 8 0 -1.669618 1.160563 -0.199766 10 6 0 1.104487 -1.358947 0.175523 11 1 0 0.933248 -2.434502 0.127904 12 6 0 2.021997 -0.752455 -0.656741 13 1 0 2.604078 -1.327913 -1.369927 14 6 0 2.033206 0.663634 -0.721985 15 1 0 2.624682 1.163166 -1.481900 16 6 0 1.117279 1.354440 0.047048 17 1 0 0.964457 2.424930 -0.094789 18 6 0 0.687641 0.831332 1.393300 19 1 0 1.395489 1.229533 2.149771 20 1 0 -0.309255 1.242466 1.656061 21 6 0 0.673648 -0.708660 1.463452 22 1 0 -0.332045 -1.075108 1.753842 23 1 0 1.359675 -1.051741 2.265129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9035569 1.1001159 1.0228468 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5987765138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006307 -0.000946 0.001889 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.585485694734E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354747 0.000174815 -0.000240660 2 6 0.008451124 0.003218842 -0.008053819 3 6 0.005292063 -0.006946519 -0.006105951 4 1 0.000036937 0.000116205 0.000033757 5 1 -0.000026661 -0.000324448 0.000548018 6 1 0.000428560 0.000557734 -0.000320877 7 1 0.000125103 0.000028694 0.000119321 8 8 0.000588951 0.000174116 0.000675834 9 8 0.001227276 -0.000978381 -0.001064410 10 6 -0.007354938 0.005499270 0.006065501 11 1 0.000309386 -0.000227565 -0.000015844 12 6 0.000356131 0.000676079 0.000576115 13 1 -0.000181916 -0.000221662 -0.000089202 14 6 0.000615908 -0.000774423 0.000283123 15 1 -0.000144173 0.000199638 -0.000132725 16 6 -0.008726054 -0.001254958 0.006130916 17 1 -0.000030329 -0.000049689 0.000181096 18 6 -0.000327000 0.000835448 0.000508889 19 1 0.000268771 -0.000246696 0.000344698 20 1 -0.000590150 0.000193488 0.000647567 21 6 0.000550942 -0.000794794 -0.000373658 22 1 -0.000174251 0.000070968 0.000111761 23 1 -0.000340934 0.000073836 0.000170550 ------------------------------------------------------------------- Cartesian Forces: Max 0.008726054 RMS 0.002713468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010694871 RMS 0.001391569 Search for a local minimum. Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.94D-04 DEPred=-1.61D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 4.0448D+00 4.9357D-01 Trust test= 1.20D+00 RLast= 1.65D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00295 0.01005 0.01276 0.01452 0.01612 Eigenvalues --- 0.02023 0.02078 0.02163 0.02324 0.02717 Eigenvalues --- 0.02858 0.03432 0.03777 0.03938 0.05252 Eigenvalues --- 0.05624 0.06156 0.07103 0.07947 0.08685 Eigenvalues --- 0.09358 0.09618 0.10048 0.11007 0.12381 Eigenvalues --- 0.12546 0.13908 0.14427 0.14870 0.15192 Eigenvalues --- 0.15695 0.15807 0.19595 0.20365 0.21356 Eigenvalues --- 0.22180 0.24394 0.29103 0.31038 0.31973 Eigenvalues --- 0.32060 0.32576 0.32746 0.33206 0.33853 Eigenvalues --- 0.34050 0.34730 0.35121 0.35138 0.35177 Eigenvalues --- 0.35475 0.35922 0.37156 0.37482 0.37845 Eigenvalues --- 0.43312 0.46963 0.51776 0.52826 0.60469 Eigenvalues --- 0.685401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.33380577D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27392 -0.27392 Iteration 1 RMS(Cart)= 0.00846035 RMS(Int)= 0.00004651 Iteration 2 RMS(Cart)= 0.00006521 RMS(Int)= 0.00001490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001490 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07520 -0.00001 -0.00012 -0.00012 -0.00024 2.07496 R2 2.07330 0.00013 0.00045 0.00049 0.00094 2.07424 R3 2.74859 -0.00040 0.00014 -0.00083 -0.00070 2.74789 R4 2.74511 0.00004 -0.00063 0.00047 -0.00016 2.74496 R5 2.62830 -0.00114 -0.00151 -0.00227 -0.00377 2.62453 R6 2.02845 -0.00014 0.00019 -0.00018 0.00001 2.02846 R7 2.67037 0.00056 -0.00038 0.00208 0.00170 2.67208 R8 4.05588 0.01049 0.00000 0.00000 0.00000 4.05588 R9 2.02330 0.00051 0.00075 0.00157 0.00232 2.02561 R10 2.66231 0.00064 0.00023 0.00216 0.00238 2.66469 R11 4.14273 0.01069 0.00000 0.00000 0.00000 4.14273 R12 4.35105 0.00153 0.02231 0.02132 0.04364 4.39469 R13 2.06007 -0.00010 0.00066 -0.00008 0.00059 2.06066 R14 2.60640 -0.00044 -0.00084 -0.00149 -0.00234 2.60406 R15 2.84544 0.00045 -0.00008 0.00100 0.00092 2.84635 R16 2.05155 0.00001 0.00024 -0.00002 0.00022 2.05177 R17 2.67894 0.00036 0.00137 0.00093 0.00230 2.68125 R18 2.05002 0.00012 -0.00021 0.00026 0.00004 2.05006 R19 2.60998 -0.00046 -0.00082 -0.00120 -0.00201 2.60797 R20 2.06095 0.00003 0.00045 0.00030 0.00075 2.06170 R21 2.84755 0.00010 0.00041 -0.00022 0.00019 2.84774 R22 2.09739 0.00016 -0.00016 0.00055 0.00039 2.09778 R23 2.09741 0.00038 0.00129 0.00068 0.00197 2.09938 R24 2.91330 -0.00022 -0.00014 -0.00166 -0.00179 2.91151 R25 2.09583 -0.00015 0.00024 -0.00033 -0.00009 2.09574 R26 2.09668 0.00031 -0.00071 0.00072 0.00001 2.09669 A1 2.02472 -0.00008 -0.00005 -0.00080 -0.00086 2.02386 A2 1.88859 -0.00002 0.00020 -0.00015 0.00005 1.88864 A3 1.89135 0.00017 0.00004 0.00212 0.00216 1.89352 A4 1.89712 -0.00009 0.00113 -0.00093 0.00021 1.89733 A5 1.89534 0.00000 -0.00104 0.00007 -0.00096 1.89438 A6 1.86005 0.00001 -0.00031 -0.00027 -0.00060 1.85945 A7 2.30839 0.00073 0.00242 0.00770 0.01011 2.31850 A8 1.90698 -0.00006 0.00027 -0.00082 -0.00059 1.90639 A9 1.94812 -0.00049 -0.00081 -0.00284 -0.00371 1.94441 A10 2.32479 0.00033 0.00104 0.00359 0.00463 2.32942 A11 1.91340 0.00025 0.00001 0.00092 0.00094 1.91433 A12 1.95288 -0.00056 -0.00159 -0.00482 -0.00640 1.94648 A13 1.87119 -0.00015 -0.00018 -0.00015 -0.00034 1.87085 A14 1.87267 -0.00005 0.00017 0.00051 0.00068 1.87334 A15 1.58287 -0.00084 -0.00024 -0.00932 -0.00954 1.57332 A16 1.60759 0.00028 0.00098 -0.00304 -0.00206 1.60553 A17 2.10828 0.00037 0.00009 0.00311 0.00320 2.11149 A18 2.00260 0.00000 -0.00053 -0.00059 -0.00111 2.00149 A19 2.11363 -0.00036 0.00038 -0.00067 -0.00031 2.11333 A20 2.11764 0.00030 0.00054 0.00239 0.00292 2.12055 A21 2.06267 0.00000 0.00033 -0.00066 -0.00034 2.06233 A22 2.08865 -0.00030 -0.00117 -0.00276 -0.00394 2.08471 A23 2.09038 -0.00037 -0.00109 -0.00243 -0.00353 2.08685 A24 2.05868 0.00023 -0.00022 0.00122 0.00099 2.05967 A25 2.11918 0.00016 0.00056 0.00210 0.00264 2.12181 A26 2.10768 0.00018 0.00064 0.00074 0.00137 2.10905 A27 2.10937 -0.00011 -0.00045 -0.00030 -0.00075 2.10862 A28 2.00092 -0.00010 -0.00035 -0.00132 -0.00167 1.99926 A29 1.87815 -0.00003 -0.00184 0.00380 0.00197 1.88012 A30 1.91666 0.00022 0.00381 -0.00175 0.00204 1.91870 A31 1.97145 -0.00013 -0.00013 -0.00045 -0.00062 1.97083 A32 1.85310 -0.00027 -0.00284 -0.00331 -0.00614 1.84696 A33 1.91045 0.00021 -0.00134 0.00209 0.00074 1.91119 A34 1.92954 -0.00002 0.00208 -0.00042 0.00166 1.93120 A35 1.90358 0.00205 -0.01087 -0.00185 -0.01268 1.89090 A36 1.97131 0.00030 0.00045 0.00128 0.00173 1.97303 A37 1.91848 -0.00004 -0.00011 0.00133 0.00122 1.91970 A38 1.88343 -0.00016 0.00070 -0.00200 -0.00130 1.88213 A39 1.92858 -0.00008 0.00037 0.00133 0.00169 1.93027 A40 1.91362 -0.00009 -0.00036 -0.00200 -0.00236 1.91126 A41 1.84349 0.00006 -0.00115 -0.00014 -0.00129 1.84220 D1 2.05786 0.00003 0.00418 -0.00322 0.00095 2.05881 D2 -2.01271 -0.00014 0.00499 -0.00494 0.00005 -2.01266 D3 0.02703 -0.00017 0.00419 -0.00547 -0.00128 0.02575 D4 -2.04351 0.00008 -0.00480 0.00263 -0.00217 -2.04569 D5 2.62657 0.00005 -0.00575 0.00871 0.00295 2.62953 D6 2.02639 0.00006 -0.00407 0.00217 -0.00191 2.02449 D7 0.41329 0.00003 -0.00502 0.00825 0.00322 0.41652 D8 -0.01453 0.00015 -0.00471 0.00336 -0.00135 -0.01588 D9 -1.62763 0.00012 -0.00566 0.00945 0.00377 -1.62386 D10 0.08650 -0.00029 -0.00633 -0.01305 -0.01941 0.06708 D11 -2.55593 -0.00018 -0.00443 -0.01072 -0.01520 -2.57113 D12 2.66366 -0.00013 -0.00277 -0.00589 -0.00864 2.65502 D13 0.02124 -0.00001 -0.00087 -0.00356 -0.00443 0.01681 D14 -0.00360 -0.00009 0.00351 0.00001 0.00352 -0.00008 D15 1.59131 -0.00089 0.00356 -0.01070 -0.00710 1.58421 D16 2.69808 0.00043 0.00736 0.00916 0.01646 2.71455 D17 -1.99019 -0.00037 0.00742 -0.00155 0.00584 -1.98435 D18 -0.03002 0.00011 -0.00213 0.00560 0.00347 -0.02655 D19 -2.78606 -0.00002 -0.00136 0.00518 0.00379 -2.78228 D20 1.80860 0.00003 -0.00388 0.01187 0.00801 1.81660 D21 -0.06477 0.00010 -0.00406 0.01183 0.00775 -0.05702 D22 -0.01276 0.00004 0.00445 -0.00161 0.00284 -0.00992 D23 2.94772 -0.00005 0.00244 -0.00844 -0.00600 2.94171 D24 2.74860 0.00006 0.00416 0.00404 0.00822 2.75682 D25 -0.57411 -0.00004 0.00216 -0.00278 -0.00062 -0.57473 D26 -2.95501 0.00012 -0.00358 0.00235 -0.00124 -2.95625 D27 -0.79231 0.00020 -0.00286 0.00601 0.00315 -0.78916 D28 1.20995 0.00017 -0.00390 0.00544 0.00154 1.21149 D29 0.54525 0.00003 -0.00343 -0.00375 -0.00718 0.53807 D30 2.70795 0.00011 -0.00270 -0.00010 -0.00280 2.70515 D31 -1.57297 0.00007 -0.00374 -0.00066 -0.00441 -1.57738 D32 -2.96617 0.00003 0.00367 0.00137 0.00503 -2.96114 D33 -0.00683 0.00013 -0.00103 0.00694 0.00591 -0.00092 D34 -0.00258 0.00000 0.00188 -0.00480 -0.00291 -0.00549 D35 2.95675 0.00010 -0.00282 0.00078 -0.00202 2.95473 D36 -2.95315 -0.00006 0.00078 -0.00676 -0.00598 -2.95912 D37 0.58885 0.00003 0.00133 -0.00387 -0.00253 0.58631 D38 0.00302 -0.00002 -0.00417 -0.00158 -0.00575 -0.00273 D39 -2.73817 0.00008 -0.00362 0.00131 -0.00231 -2.74048 D40 1.54737 0.00016 -0.00574 0.00217 -0.00357 1.54380 D41 -2.72600 -0.00006 -0.00811 -0.00058 -0.00871 -2.73471 D42 -0.56332 -0.00001 -0.00270 -0.00276 -0.00545 -0.56878 D43 -1.21681 0.00019 -0.00544 0.00446 -0.00098 -1.21779 D44 0.79300 -0.00003 -0.00781 0.00171 -0.00612 0.78689 D45 2.95568 0.00002 -0.00240 -0.00047 -0.00286 2.95282 D46 0.75091 0.00051 0.00516 -0.00682 -0.00166 0.74924 D47 2.77658 0.00045 0.00338 -0.00503 -0.00168 2.77490 D48 -1.43602 0.00053 0.00124 -0.00470 -0.00351 -1.43952 D49 0.00922 0.00000 0.00340 0.00618 0.00959 0.01881 D50 -2.14792 -0.00011 0.00293 0.00251 0.00544 -2.14248 D51 2.11027 -0.00008 0.00434 0.00309 0.00742 2.11770 D52 -2.08302 -0.00004 0.00676 0.00023 0.00699 -2.07603 D53 2.04303 -0.00014 0.00629 -0.00345 0.00284 2.04587 D54 0.01803 -0.00011 0.00770 -0.00287 0.00483 0.02286 D55 2.16480 0.00018 0.00980 0.00325 0.01306 2.17786 D56 0.00767 0.00008 0.00933 -0.00043 0.00891 0.01657 D57 -2.01733 0.00010 0.01074 0.00015 0.01089 -2.00644 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.038235 0.001800 NO RMS Displacement 0.008489 0.001200 NO Predicted change in Energy=-5.362778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227163 0.230273 -1.308109 2 6 0 -4.259446 -0.036984 -2.371923 3 6 0 -3.945512 1.315692 -2.396267 4 1 0 -1.287682 -0.001220 -1.827178 5 1 0 -4.798774 -0.673363 -3.047471 6 1 0 -4.192348 2.118086 -3.062767 7 1 0 -2.178637 0.247666 -0.211680 8 8 0 -2.697151 1.524796 -1.774783 9 8 0 -3.227787 -0.742645 -1.710771 10 6 0 -5.327194 2.317747 -1.020494 11 1 0 -4.942506 3.331878 -1.132915 12 6 0 -6.463180 1.912119 -1.686762 13 1 0 -7.013224 2.588448 -2.333974 14 6 0 -6.773873 0.527755 -1.699262 15 1 0 -7.560135 0.161438 -2.350797 16 6 0 -5.918729 -0.334358 -1.043443 17 1 0 -6.013959 -1.414663 -1.162453 18 6 0 -5.198195 0.096564 0.207982 19 1 0 -5.854796 -0.134843 1.072648 20 1 0 -4.283590 -0.518072 0.349111 21 6 0 -4.850356 1.597478 0.213424 22 1 0 -3.758436 1.744443 0.340055 23 1 0 -5.319914 2.083424 1.093428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309394 0.000000 3 C 2.305417 1.388841 0.000000 4 H 1.098019 3.021491 3.020295 0.000000 5 H 3.233438 1.073414 2.260191 3.777388 0.000000 6 H 3.241083 2.264088 1.071908 3.802003 2.856602 7 H 1.097641 3.012879 3.005819 1.861608 3.969272 8 O 1.454120 2.288339 1.410095 2.077998 3.296734 9 O 1.452568 1.414002 2.285123 2.080209 2.063872 10 C 3.748395 2.917397 2.192239 4.727157 3.651658 11 H 4.125983 3.653894 2.579740 4.994926 4.441637 12 C 4.573383 3.020743 2.682867 5.519635 3.362513 13 H 5.433211 3.804948 3.321844 6.304369 4.006530 14 C 4.573191 2.663409 3.017663 5.513119 2.676074 15 H 5.434384 3.306715 3.794716 6.296372 2.967720 16 C 3.743864 2.146278 2.906267 4.708697 2.320637 17 H 4.131205 2.537545 3.640826 4.977688 2.362096 18 C 3.338179 2.748635 3.136495 4.409484 3.369021 19 H 4.354427 3.797339 4.216964 5.411597 4.287257 20 H 2.745048 2.763341 3.318747 3.738828 3.438939 21 C 3.326478 3.115230 2.776442 4.405967 3.974018 22 H 2.711818 3.283187 2.776019 3.721407 4.289921 23 H 4.332051 4.198735 3.828363 5.397646 5.001850 6 7 8 9 10 6 H 0.000000 7 H 3.960076 0.000000 8 O 2.060706 2.084037 0.000000 9 O 3.307878 2.080554 2.329583 0.000000 10 C 2.344913 3.853936 2.848657 3.774916 0.000000 11 H 2.400074 4.242642 2.952822 4.458241 1.090452 12 C 2.663173 4.827378 3.786917 4.185226 1.378010 13 H 2.951224 5.775520 4.480238 5.080758 2.154346 14 C 3.324541 4.838134 4.197553 3.766800 2.399516 15 H 3.959465 5.791698 5.083222 4.471715 3.377188 16 C 3.615598 3.875419 3.790762 2.802356 2.717371 17 H 4.405653 4.286840 4.473989 2.918050 3.797721 18 C 3.974428 3.052323 3.496630 2.875481 2.541545 19 H 4.994104 3.912793 4.564316 3.875309 3.267232 20 H 4.312605 2.309040 3.346793 2.325568 3.317649 21 C 3.381927 3.023373 2.931644 3.436776 1.506226 22 H 3.450664 2.245110 2.376365 3.266968 2.154245 23 H 4.306571 3.865350 3.926523 4.497465 2.126881 11 12 13 14 15 11 H 0.000000 12 C 2.152885 0.000000 13 H 2.506612 1.085750 0.000000 14 C 3.396728 1.418855 2.169471 0.000000 15 H 4.287996 2.170054 2.487926 1.084847 0.000000 16 C 3.795037 2.399364 3.377305 1.380076 2.156200 17 H 4.866059 3.397672 4.289043 2.153746 2.507371 18 C 3.511501 2.913157 3.995668 2.511228 3.482860 19 H 4.208911 3.489202 4.512576 2.994532 3.836136 20 H 4.177641 3.847235 4.929535 3.389852 4.299649 21 C 2.197559 2.512152 3.485579 2.915921 3.997542 22 H 2.468119 3.384042 4.296094 3.838229 4.919299 23 H 2.580247 3.010956 3.856090 3.511868 4.536001 16 17 18 19 20 16 C 0.000000 17 H 1.091004 0.000000 18 C 1.506960 2.197127 0.000000 19 H 2.126437 2.580494 1.110100 0.000000 20 H 2.155606 2.466349 1.110944 1.771739 0.000000 21 C 2.540301 3.509986 1.540703 2.179014 2.194353 22 H 3.301870 4.162315 2.192226 2.909146 2.322680 23 H 3.281839 4.219871 2.178634 2.281937 2.897543 21 22 23 21 C 0.000000 22 H 1.109019 0.000000 23 H 1.109520 1.766548 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 -2.371348 0.006990 0.340680 2 6 0 -0.620250 0.676236 -1.008047 3 6 0 -0.635282 -0.712460 -0.994764 4 1 0 -3.403602 0.018591 -0.033438 5 1 0 -0.334341 1.395985 -1.751308 6 1 0 -0.320303 -1.460036 -1.695411 7 1 0 -2.255874 0.007489 1.432230 8 8 0 -1.705856 -1.168247 -0.198210 9 8 0 -1.673055 1.161105 -0.198167 10 6 0 1.114065 -1.359977 0.156937 11 1 0 0.944972 -2.435494 0.095655 12 6 0 2.027268 -0.737502 -0.666166 13 1 0 2.610665 -1.296541 -1.391408 14 6 0 2.027009 0.680505 -0.715213 15 1 0 2.613086 1.190056 -1.472685 16 6 0 1.110161 1.355818 0.064500 17 1 0 0.951982 2.428063 -0.060247 18 6 0 0.688252 0.812516 1.405299 19 1 0 1.397505 1.201108 2.165745 20 1 0 -0.307100 1.220354 1.683035 21 6 0 0.676749 -0.727434 1.452067 22 1 0 -0.327721 -1.101617 1.736580 23 1 0 1.362264 -1.078982 2.250514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9041583 1.0993316 1.0220378 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5599747582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005280 -0.000214 -0.001057 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.592116646135E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.000546736 0.000245637 0.000170492 2 6 0.009563048 0.001939224 -0.007626353 3 6 0.006182620 -0.005559286 -0.007279725 4 1 -0.000044729 -0.000038521 -0.000059038 5 1 0.000236277 0.000004386 0.000078729 6 1 0.000183814 0.000008222 -0.000043978 7 1 0.000140244 0.000052804 -0.000071334 8 8 0.000133451 -0.000043802 0.000495904 9 8 0.001025122 -0.000919869 -0.001091455 10 6 -0.006920034 0.005617632 0.007011916 11 1 -0.000016729 -0.000287735 0.000025216 12 6 0.000347736 0.000233975 -0.000377967 13 1 -0.000131217 0.000001392 0.000178607 14 6 0.000020270 -0.000196568 0.000444300 15 1 -0.000119813 -0.000024583 -0.000076344 16 6 -0.009535255 -0.001756982 0.007261200 17 1 0.000090002 0.000131851 -0.000033515 18 6 0.000404173 0.000009257 0.000456245 19 1 0.000018349 -0.000129649 0.000112404 20 1 -0.000869900 0.000636098 0.000109561 21 6 0.000305320 -0.000186967 0.000084716 22 1 -0.000125415 0.000005930 -0.000051052 23 1 -0.000340597 0.000257554 0.000281471 ------------------------------------------------------------------- Cartesian Forces: Max 0.009563048 RMS 0.002842338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011537784 RMS 0.001504576 Search for a local minimum. Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -6.63D-05 DEPred=-5.36D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 4.0448D+00 2.1130D-01 Trust test= 1.24D+00 RLast= 7.04D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00302 0.01008 0.01212 0.01352 0.01571 Eigenvalues --- 0.01789 0.02049 0.02255 0.02324 0.02630 Eigenvalues --- 0.02838 0.03381 0.03873 0.03937 0.05223 Eigenvalues --- 0.05648 0.06146 0.07056 0.07932 0.08640 Eigenvalues --- 0.09293 0.09599 0.10049 0.11004 0.12165 Eigenvalues --- 0.12470 0.13983 0.14738 0.14916 0.15498 Eigenvalues --- 0.15704 0.15788 0.19664 0.20402 0.21313 Eigenvalues --- 0.22167 0.24057 0.29316 0.31037 0.31949 Eigenvalues --- 0.32269 0.32709 0.32852 0.33404 0.33825 Eigenvalues --- 0.34045 0.34801 0.35120 0.35143 0.35186 Eigenvalues --- 0.35567 0.35982 0.37045 0.37479 0.37729 Eigenvalues --- 0.43227 0.47047 0.52151 0.53400 0.61044 Eigenvalues --- 0.707101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.40201727D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22039 -0.11306 -0.10734 Iteration 1 RMS(Cart)= 0.00348820 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000979 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07496 0.00000 -0.00010 0.00007 -0.00003 2.07492 R2 2.07424 -0.00006 0.00038 -0.00013 0.00025 2.07449 R3 2.74789 -0.00001 -0.00010 -0.00059 -0.00070 2.74719 R4 2.74496 -0.00012 -0.00028 -0.00045 -0.00073 2.74423 R5 2.62453 -0.00049 -0.00142 -0.00064 -0.00207 2.62246 R6 2.02846 -0.00017 0.00008 -0.00039 -0.00031 2.02815 R7 2.67208 -0.00007 0.00023 0.00064 0.00087 2.67294 R8 4.05588 0.01145 0.00000 0.00000 0.00000 4.05588 R9 2.02561 -0.00001 0.00080 0.00028 0.00109 2.02670 R10 2.66469 0.00032 0.00061 0.00074 0.00135 2.66605 R11 4.14273 0.01154 0.00000 0.00000 0.00000 4.14273 R12 4.39469 0.00137 0.01836 0.01136 0.02973 4.42441 R13 2.06066 -0.00028 0.00039 -0.00096 -0.00057 2.06008 R14 2.60406 0.00006 -0.00084 0.00008 -0.00077 2.60329 R15 2.84635 0.00004 0.00017 0.00006 0.00023 2.84658 R16 2.05177 -0.00004 0.00014 -0.00008 0.00006 2.05183 R17 2.68125 0.00034 0.00104 0.00034 0.00139 2.68264 R18 2.05006 0.00014 -0.00007 0.00044 0.00036 2.05043 R19 2.60797 -0.00014 -0.00076 -0.00025 -0.00101 2.60695 R20 2.06170 -0.00013 0.00034 -0.00053 -0.00018 2.06152 R21 2.84774 -0.00003 0.00020 -0.00002 0.00018 2.84792 R22 2.09778 0.00010 0.00002 0.00023 0.00025 2.09804 R23 2.09938 -0.00023 0.00094 -0.00153 -0.00058 2.09879 R24 2.91151 0.00010 -0.00045 -0.00002 -0.00047 2.91104 R25 2.09574 -0.00013 0.00007 -0.00060 -0.00052 2.09522 R26 2.09669 0.00048 -0.00028 0.00161 0.00133 2.09802 A1 2.02386 -0.00003 -0.00021 -0.00068 -0.00089 2.02297 A2 1.88864 0.00001 0.00009 -0.00013 -0.00005 1.88859 A3 1.89352 -0.00004 0.00049 -0.00114 -0.00064 1.89287 A4 1.89733 -0.00005 0.00049 -0.00002 0.00048 1.89780 A5 1.89438 0.00008 -0.00062 0.00135 0.00073 1.89512 A6 1.85945 0.00003 -0.00025 0.00074 0.00048 1.85993 A7 2.31850 0.00014 0.00318 0.00089 0.00406 2.32256 A8 1.90639 0.00043 -0.00003 0.00054 0.00049 1.90688 A9 1.94441 -0.00045 -0.00114 -0.00183 -0.00300 1.94142 A10 2.32942 0.00022 0.00143 0.00025 0.00167 2.33109 A11 1.91433 -0.00029 0.00021 -0.00026 -0.00005 1.91428 A12 1.94648 0.00005 -0.00203 -0.00057 -0.00260 1.94388 A13 1.87085 0.00003 -0.00014 -0.00016 -0.00032 1.87053 A14 1.87334 -0.00020 0.00021 -0.00069 -0.00048 1.87286 A15 1.57332 -0.00105 -0.00220 -0.00322 -0.00540 1.56792 A16 1.60553 0.00045 -0.00007 -0.00350 -0.00357 1.60196 A17 2.11149 0.00014 0.00074 0.00134 0.00208 2.11357 A18 2.00149 0.00006 -0.00045 0.00011 -0.00034 2.00115 A19 2.11333 -0.00025 0.00008 -0.00139 -0.00132 2.11201 A20 2.12055 0.00000 0.00085 0.00090 0.00175 2.12230 A21 2.06233 0.00010 0.00006 0.00006 0.00010 2.06243 A22 2.08471 -0.00007 -0.00133 -0.00004 -0.00137 2.08333 A23 2.08685 -0.00005 -0.00120 -0.00056 -0.00177 2.08508 A24 2.05967 0.00000 0.00013 0.00025 0.00039 2.06005 A25 2.12181 0.00003 0.00080 0.00003 0.00082 2.12263 A26 2.10905 0.00016 0.00055 0.00090 0.00145 2.11050 A27 2.10862 -0.00015 -0.00034 -0.00128 -0.00163 2.10699 A28 1.99926 0.00001 -0.00050 0.00003 -0.00047 1.99879 A29 1.88012 -0.00028 -0.00029 -0.00037 -0.00064 1.87947 A30 1.91870 0.00060 0.00194 -0.00028 0.00164 1.92034 A31 1.97083 0.00013 -0.00019 0.00020 -0.00001 1.97082 A32 1.84696 0.00002 -0.00247 -0.00191 -0.00437 1.84259 A33 1.91119 0.00018 -0.00036 -0.00011 -0.00048 1.91071 A34 1.93120 -0.00065 0.00118 0.00224 0.00343 1.93463 A35 1.89090 0.00252 -0.00706 0.00027 -0.00674 1.88416 A36 1.97303 0.00004 0.00056 0.00020 0.00076 1.97380 A37 1.91970 -0.00005 0.00023 -0.00012 0.00010 1.91980 A38 1.88213 -0.00008 -0.00001 -0.00168 -0.00169 1.88044 A39 1.93027 -0.00007 0.00052 0.00059 0.00110 1.93138 A40 1.91126 0.00011 -0.00066 -0.00020 -0.00087 1.91039 A41 1.84220 0.00005 -0.00074 0.00122 0.00048 1.84268 D1 2.05881 -0.00013 0.00185 -0.00528 -0.00343 2.05538 D2 -2.01266 -0.00018 0.00197 -0.00623 -0.00426 -2.01692 D3 0.02575 -0.00010 0.00136 -0.00427 -0.00291 0.02284 D4 -2.04569 0.00009 -0.00236 0.00115 -0.00121 -2.04690 D5 2.62953 -0.00005 -0.00160 0.00583 0.00422 2.63375 D6 2.02449 0.00010 -0.00202 0.00186 -0.00016 2.02433 D7 0.41652 -0.00004 -0.00126 0.00654 0.00527 0.42179 D8 -0.01588 0.00010 -0.00214 0.00081 -0.00133 -0.01722 D9 -1.62386 -0.00004 -0.00139 0.00549 0.00410 -1.61976 D10 0.06708 -0.00020 -0.00676 -0.00607 -0.01284 0.05424 D11 -2.57113 -0.00015 -0.00509 -0.00439 -0.00950 -2.58063 D12 2.65502 -0.00005 -0.00299 -0.00757 -0.01055 2.64447 D13 0.01681 0.00000 -0.00131 -0.00589 -0.00721 0.00960 D14 -0.00008 -0.00007 0.00215 0.00304 0.00519 0.00511 D15 1.58421 -0.00103 -0.00017 -0.00146 -0.00160 1.58261 D16 2.71455 0.00018 0.00651 0.00263 0.00912 2.72367 D17 -1.98435 -0.00079 0.00420 -0.00186 0.00232 -1.98202 D18 -0.02655 0.00007 -0.00007 0.00630 0.00623 -0.02032 D19 -2.78228 0.00003 0.00030 0.00735 0.00763 -2.77465 D20 1.81660 -0.00095 0.00024 -0.00192 -0.00166 1.81494 D21 -0.05702 -0.00072 0.00012 -0.00105 -0.00095 -0.05798 D22 -0.00992 -0.00007 0.00237 -0.00604 -0.00367 -0.01359 D23 2.94171 0.00011 -0.00037 -0.00054 -0.00091 2.94080 D24 2.75682 -0.00019 0.00344 -0.00583 -0.00239 2.75443 D25 -0.57473 -0.00001 0.00071 -0.00034 0.00037 -0.57435 D26 -2.95625 0.00012 -0.00168 0.00405 0.00237 -2.95388 D27 -0.78916 0.00002 -0.00043 0.00488 0.00445 -0.78471 D28 1.21149 0.00001 -0.00119 0.00534 0.00415 1.21564 D29 0.53807 0.00022 -0.00293 0.00358 0.00065 0.53872 D30 2.70515 0.00012 -0.00168 0.00441 0.00273 2.70788 D31 -1.57738 0.00011 -0.00244 0.00487 0.00243 -1.57495 D32 -2.96114 -0.00005 0.00255 -0.00145 0.00109 -2.96005 D33 -0.00092 -0.00019 0.00090 -0.00311 -0.00221 -0.00313 D34 -0.00549 0.00014 0.00010 0.00404 0.00413 -0.00136 D35 2.95473 -0.00001 -0.00155 0.00237 0.00083 2.95556 D36 -2.95912 0.00024 -0.00101 0.00231 0.00130 -2.95783 D37 0.58631 0.00019 -0.00004 0.00332 0.00328 0.58960 D38 -0.00273 0.00009 -0.00290 0.00055 -0.00236 -0.00509 D39 -2.74048 0.00004 -0.00193 0.00156 -0.00037 -2.74085 D40 1.54380 0.00013 -0.00303 -0.00012 -0.00316 1.54064 D41 -2.73471 0.00031 -0.00510 -0.00273 -0.00784 -2.74255 D42 -0.56878 0.00001 -0.00226 0.00014 -0.00212 -0.57090 D43 -1.21779 0.00004 -0.00235 0.00061 -0.00174 -1.21953 D44 0.78689 0.00023 -0.00441 -0.00200 -0.00642 0.78047 D45 2.95282 -0.00007 -0.00157 0.00087 -0.00070 2.95212 D46 0.74924 0.00032 0.00166 -0.00008 0.00157 0.75081 D47 2.77490 0.00030 0.00095 -0.00168 -0.00074 2.77416 D48 -1.43952 0.00019 -0.00029 -0.00174 -0.00207 -1.44159 D49 0.01881 -0.00024 0.00345 -0.00320 0.00025 0.01906 D50 -2.14248 -0.00015 0.00235 -0.00364 -0.00129 -2.14377 D51 2.11770 -0.00024 0.00334 -0.00534 -0.00200 2.11569 D52 -2.07603 -0.00010 0.00419 -0.00279 0.00140 -2.07463 D53 2.04587 -0.00001 0.00309 -0.00323 -0.00014 2.04573 D54 0.02286 -0.00009 0.00408 -0.00493 -0.00085 0.02201 D55 2.17786 0.00015 0.00672 -0.00171 0.00502 2.18288 D56 0.01657 0.00024 0.00562 -0.00215 0.00348 0.02005 D57 -2.00644 0.00015 0.00661 -0.00385 0.00277 -2.00367 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.015793 0.001800 NO RMS Displacement 0.003492 0.001200 NO Predicted change in Energy=-2.410927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227464 0.228498 -1.310131 2 6 0 -4.259123 -0.037355 -2.374714 3 6 0 -3.946825 1.314628 -2.395983 4 1 0 -1.287455 0.002418 -1.830590 5 1 0 -4.800669 -0.675182 -3.046855 6 1 0 -4.188991 2.118706 -3.063092 7 1 0 -2.177960 0.239308 -0.213526 8 8 0 -2.700495 1.524285 -1.769007 9 8 0 -3.224735 -0.744796 -1.718768 10 6 0 -5.327058 2.319387 -1.020727 11 1 0 -4.940831 3.332584 -1.133349 12 6 0 -6.462354 1.912556 -1.686593 13 1 0 -7.015327 2.587272 -2.333044 14 6 0 -6.772570 0.527321 -1.697777 15 1 0 -7.558281 0.161564 -2.350609 16 6 0 -5.916380 -0.334122 -1.043572 17 1 0 -6.009676 -1.414559 -1.162022 18 6 0 -5.197793 0.098101 0.208640 19 1 0 -5.856350 -0.132698 1.072151 20 1 0 -4.285886 -0.518530 0.355946 21 6 0 -4.851299 1.599075 0.213729 22 1 0 -3.760264 1.748249 0.342947 23 1 0 -5.324800 2.084952 1.092546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309037 0.000000 3 C 2.305418 1.387747 0.000000 4 H 1.098002 3.021334 3.018909 0.000000 5 H 3.233301 1.073252 2.260979 3.779036 0.000000 6 H 3.239343 2.264372 1.072483 3.796926 2.860109 7 H 1.097775 3.013058 3.008041 1.861186 3.967701 8 O 1.453750 2.287995 1.410812 2.077632 3.298678 9 O 1.452182 1.414460 2.285008 2.079395 2.062094 10 C 3.750073 2.920274 2.192239 4.726797 3.653727 11 H 4.126616 3.655435 2.579620 4.992325 4.443348 12 C 4.572971 3.021572 2.681164 5.518056 3.362722 13 H 5.434501 3.806188 3.322543 6.304161 4.007224 14 C 4.571384 2.663554 3.015323 5.511774 2.674774 15 H 5.431821 3.305238 3.791336 6.294363 2.964680 16 C 3.741081 2.146278 2.902850 4.707398 2.318249 17 H 4.126342 2.536089 3.636822 4.975357 2.358171 18 C 3.338641 2.751939 3.135110 4.411163 3.369558 19 H 4.355977 3.800145 4.215328 5.414698 4.286603 20 H 2.751538 2.772860 3.323935 3.747388 3.445083 21 C 3.329435 3.119073 2.776613 4.407895 3.975703 22 H 2.718783 3.289822 2.779311 3.726523 4.294906 23 H 4.337368 4.202588 3.829105 5.402021 5.002769 6 7 8 9 10 6 H 0.000000 7 H 3.961869 0.000000 8 O 2.060002 2.084162 0.000000 9 O 3.307059 2.080854 2.329394 0.000000 10 C 2.346641 3.859419 2.844458 3.781037 0.000000 11 H 2.400557 4.248281 2.948408 4.462368 1.090149 12 C 2.665601 4.829671 3.782741 4.188644 1.377602 13 H 2.956468 5.779742 4.479492 5.084152 2.155039 14 C 3.327382 4.836982 4.192947 3.769066 2.399875 15 H 3.961080 5.789735 5.078715 4.472174 3.376854 16 C 3.616448 3.872155 3.784421 2.805262 2.718258 17 H 4.406010 4.279833 4.467204 2.917952 3.798458 18 C 3.975520 3.052468 3.490213 2.884153 2.542078 19 H 4.994911 3.914321 4.558200 3.884493 3.266957 20 H 4.319054 2.311271 3.346937 2.341298 3.321602 21 C 3.383227 3.029564 2.926226 3.445865 1.506346 22 H 3.452847 2.256158 2.373525 3.279136 2.154217 23 H 4.308193 3.874897 3.922985 4.507908 2.126238 11 12 13 14 15 11 H 0.000000 12 C 2.153507 0.000000 13 H 2.509640 1.085781 0.000000 14 C 3.397550 1.419589 2.169307 0.000000 15 H 4.288139 2.169780 2.485793 1.085039 0.000000 16 C 3.795325 2.399818 3.377124 1.379541 2.156361 17 H 4.866069 3.398498 4.289205 2.154053 2.509000 18 C 3.511245 2.912605 3.994942 2.509697 3.482195 19 H 4.208395 3.487259 4.509637 2.991252 3.833855 20 H 4.180674 3.849567 4.932193 3.390455 4.300761 21 C 2.197201 2.510975 3.485055 2.914411 3.996250 22 H 2.466436 3.383389 4.296549 3.837865 4.919121 23 H 2.580432 3.007884 3.852905 3.508298 4.532458 16 17 18 19 20 16 C 0.000000 17 H 1.090908 0.000000 18 C 1.507055 2.196818 0.000000 19 H 2.126137 2.580350 1.110233 0.000000 20 H 2.156656 2.465471 1.110634 1.768664 0.000000 21 C 2.540167 3.509490 1.540456 2.178543 2.196399 22 H 3.302656 4.162709 2.192605 2.909171 2.326958 23 H 3.280988 4.218852 2.178301 2.280555 2.898283 21 22 23 21 C 0.000000 22 H 1.108742 0.000000 23 H 1.110224 1.767212 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 -2.371105 0.000289 0.341947 2 6 0 -0.623590 0.684295 -1.003407 3 6 0 -0.633672 -0.703411 -1.000098 4 1 0 -3.403385 0.007635 -0.032154 5 1 0 -0.337876 1.413447 -1.737283 6 1 0 -0.322159 -1.446468 -1.707945 7 1 0 -2.256614 -0.002805 1.433731 8 8 0 -1.699358 -1.168896 -0.201331 9 8 0 -1.680220 1.160403 -0.192513 10 6 0 1.117657 -1.360609 0.143078 11 1 0 0.949136 -2.435314 0.072130 12 6 0 2.027583 -0.727524 -0.674861 13 1 0 2.613884 -1.276337 -1.405597 14 6 0 2.023683 0.691639 -0.709446 15 1 0 2.607088 1.208757 -1.464122 16 6 0 1.105233 1.356797 0.076141 17 1 0 0.942724 2.429511 -0.037680 18 6 0 0.688484 0.799393 1.412867 19 1 0 1.399686 1.182341 2.174549 20 1 0 -0.304344 1.205089 1.701331 21 6 0 0.681688 -0.740715 1.444900 22 1 0 -0.319887 -1.121646 1.729589 23 1 0 1.372594 -1.097186 2.237476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9035839 1.0993176 1.0220803 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5401726795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004378 -0.000498 -0.001129 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.595087718813E-02 A.U. after 15 cycles NFock= 14 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 -0.000230341 0.000180137 0.000391102 2 6 0.009679430 0.001136333 -0.007535641 3 6 0.006892344 -0.004535310 -0.007402833 4 1 0.000027633 -0.000075238 -0.000072996 5 1 0.000187167 0.000102666 -0.000167918 6 1 -0.000035038 -0.000213744 0.000178174 7 1 0.000063494 0.000101492 -0.000138702 8 8 0.000030261 -0.000103325 0.000217051 9 8 0.000568303 -0.000735861 -0.000918503 10 6 -0.006938242 0.005322513 0.007122642 11 1 -0.000064632 -0.000162458 -0.000049781 12 6 -0.000137811 -0.000069290 -0.000327941 13 1 0.000037241 0.000034034 0.000142495 14 6 -0.000080332 0.000282584 -0.000082325 15 1 -0.000093744 -0.000068784 0.000037638 16 6 -0.009552747 -0.001927793 0.007794276 17 1 0.000024143 0.000099880 -0.000085429 18 6 0.000308347 -0.000222035 0.000593048 19 1 -0.000127669 -0.000059421 0.000122134 20 1 -0.000605212 0.000857633 -0.000214128 21 6 0.000204634 -0.000014163 0.000339639 22 1 -0.000014763 -0.000067763 -0.000060118 23 1 -0.000142465 0.000137913 0.000118117 ------------------------------------------------------------------- Cartesian Forces: Max 0.009679430 RMS 0.002853881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011884462 RMS 0.001521396 Search for a local minimum. Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.97D-05 DEPred=-2.41D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 4.0448D+00 1.3832D-01 Trust test= 1.23D+00 RLast= 4.61D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00797 0.01025 0.01400 0.01576 Eigenvalues --- 0.01943 0.02051 0.02283 0.02327 0.02617 Eigenvalues --- 0.02840 0.03363 0.03898 0.03980 0.05170 Eigenvalues --- 0.05652 0.06003 0.07011 0.07924 0.08561 Eigenvalues --- 0.09229 0.09598 0.10073 0.10997 0.12011 Eigenvalues --- 0.12657 0.14010 0.14781 0.15084 0.15672 Eigenvalues --- 0.15758 0.16308 0.19700 0.20329 0.21463 Eigenvalues --- 0.22359 0.23809 0.29263 0.30943 0.31912 Eigenvalues --- 0.32411 0.32574 0.32836 0.33287 0.33538 Eigenvalues --- 0.34073 0.34856 0.35136 0.35137 0.35181 Eigenvalues --- 0.35272 0.35977 0.37405 0.37669 0.37876 Eigenvalues --- 0.43315 0.47254 0.52126 0.55619 0.60663 Eigenvalues --- 0.654331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.76066606D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62649 -0.46699 -0.32622 0.16671 Iteration 1 RMS(Cart)= 0.00722498 RMS(Int)= 0.00003176 Iteration 2 RMS(Cart)= 0.00004647 RMS(Int)= 0.00002002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002002 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00007 0.00001 0.00030 0.00031 2.07524 R2 2.07449 -0.00013 0.00004 -0.00026 -0.00023 2.07427 R3 2.74719 0.00005 -0.00063 0.00037 -0.00025 2.74694 R4 2.74423 0.00013 -0.00010 -0.00006 -0.00014 2.74408 R5 2.62246 0.00028 -0.00098 0.00032 -0.00067 2.62180 R6 2.02815 -0.00005 -0.00031 0.00004 -0.00027 2.02788 R7 2.67294 -0.00020 0.00105 -0.00014 0.00092 2.67386 R8 4.05588 0.01188 0.00000 0.00000 0.00000 4.05588 R9 2.02670 -0.00026 0.00060 -0.00044 0.00015 2.02685 R10 2.66605 0.00011 0.00109 0.00035 0.00142 2.66747 R11 4.14273 0.01154 0.00000 0.00000 0.00000 4.14273 R12 4.42441 0.00113 0.01200 0.01188 0.02388 4.44829 R13 2.06008 -0.00017 -0.00067 -0.00017 -0.00084 2.05924 R14 2.60329 0.00022 -0.00034 0.00003 -0.00031 2.60298 R15 2.84658 0.00015 0.00034 0.00013 0.00047 2.84705 R16 2.05183 -0.00008 -0.00008 -0.00016 -0.00024 2.05159 R17 2.68264 -0.00004 0.00040 -0.00003 0.00037 2.68301 R18 2.05043 0.00007 0.00036 0.00005 0.00041 2.05084 R19 2.60695 0.00019 -0.00046 0.00028 -0.00019 2.60677 R20 2.06152 -0.00009 -0.00027 -0.00002 -0.00029 2.06122 R21 2.84792 0.00004 -0.00010 0.00109 0.00098 2.84890 R22 2.09804 0.00018 0.00032 0.00018 0.00049 2.09853 R23 2.09879 -0.00023 -0.00083 -0.00073 -0.00157 2.09722 R24 2.91104 -0.00002 -0.00050 -0.00062 -0.00113 2.90991 R25 2.09522 -0.00003 -0.00049 -0.00001 -0.00050 2.09472 R26 2.09802 0.00021 0.00127 0.00006 0.00133 2.09935 A1 2.02297 0.00000 -0.00067 -0.00010 -0.00076 2.02221 A2 1.88859 0.00002 -0.00014 0.00062 0.00048 1.88907 A3 1.89287 -0.00008 -0.00008 -0.00099 -0.00108 1.89180 A4 1.89780 -0.00009 -0.00036 0.00006 -0.00031 1.89749 A5 1.89512 0.00009 0.00094 0.00048 0.00141 1.89653 A6 1.85993 0.00008 0.00039 -0.00008 0.00034 1.86027 A7 2.32256 -0.00006 0.00268 -0.00042 0.00227 2.32484 A8 1.90688 0.00028 0.00005 0.00088 0.00096 1.90785 A9 1.94142 -0.00014 -0.00198 -0.00070 -0.00267 1.93875 A10 2.33109 0.00006 0.00115 0.00007 0.00123 2.33232 A11 1.91428 -0.00028 0.00011 -0.00098 -0.00089 1.91339 A12 1.94388 0.00021 -0.00168 0.00039 -0.00128 1.94260 A13 1.87053 0.00007 -0.00015 0.00047 0.00031 1.87085 A14 1.87286 -0.00015 -0.00030 -0.00032 -0.00065 1.87221 A15 1.56792 -0.00077 -0.00476 -0.00558 -0.01037 1.55755 A16 1.60196 0.00034 -0.00316 -0.00393 -0.00710 1.59486 A17 2.11357 -0.00008 0.00176 -0.00079 0.00096 2.11453 A18 2.00115 0.00003 -0.00007 -0.00002 -0.00009 2.00106 A19 2.11201 0.00003 -0.00110 0.00026 -0.00084 2.11117 A20 2.12230 -0.00009 0.00123 -0.00025 0.00099 2.12329 A21 2.06243 0.00003 -0.00019 -0.00029 -0.00048 2.06196 A22 2.08333 0.00007 -0.00078 0.00050 -0.00028 2.08305 A23 2.08508 0.00010 -0.00101 0.00026 -0.00074 2.08435 A24 2.06005 -0.00012 0.00053 -0.00070 -0.00017 2.05988 A25 2.12263 0.00000 0.00059 0.00002 0.00063 2.12326 A26 2.11050 0.00000 0.00074 0.00009 0.00083 2.11133 A27 2.10699 0.00001 -0.00086 0.00013 -0.00074 2.10625 A28 1.99879 0.00002 -0.00035 0.00038 0.00002 1.99881 A29 1.87947 -0.00028 0.00103 -0.00009 0.00092 1.88039 A30 1.92034 0.00048 -0.00096 0.00210 0.00117 1.92151 A31 1.97082 0.00013 -0.00002 0.00027 0.00028 1.97110 A32 1.84259 0.00008 -0.00199 0.00077 -0.00122 1.84137 A33 1.91071 0.00017 0.00063 -0.00016 0.00050 1.91121 A34 1.93463 -0.00057 0.00114 -0.00279 -0.00167 1.93296 A35 1.88416 0.00259 0.00037 0.00090 0.00116 1.88532 A36 1.97380 -0.00017 0.00048 -0.00099 -0.00054 1.97326 A37 1.91980 0.00008 0.00032 -0.00031 0.00001 1.91982 A38 1.88044 -0.00001 -0.00170 0.00069 -0.00100 1.87944 A39 1.93138 -0.00007 0.00074 -0.00100 -0.00026 1.93112 A40 1.91039 0.00016 -0.00070 0.00115 0.00046 1.91086 A41 1.84268 0.00002 0.00080 0.00064 0.00144 1.84412 D1 2.05538 -0.00008 -0.00454 0.00038 -0.00415 2.05123 D2 -2.01692 -0.00013 -0.00570 0.00071 -0.00499 -2.02192 D3 0.02284 -0.00003 -0.00458 0.00126 -0.00331 0.01953 D4 -2.04690 0.00005 0.00182 -0.00262 -0.00081 -2.04771 D5 2.63375 -0.00006 0.00662 0.00323 0.00986 2.64360 D6 2.02433 0.00005 0.00208 -0.00216 -0.00008 2.02425 D7 0.42179 -0.00007 0.00688 0.00369 0.01059 0.43238 D8 -0.01722 0.00007 0.00181 -0.00243 -0.00061 -0.01783 D9 -1.61976 -0.00005 0.00661 0.00342 0.01006 -1.60970 D10 0.05424 -0.00007 -0.00729 -0.00268 -0.00997 0.04427 D11 -2.58063 -0.00009 -0.00568 -0.00139 -0.00706 -2.58769 D12 2.64447 0.00009 -0.00630 -0.00330 -0.00960 2.63487 D13 0.00960 0.00007 -0.00469 -0.00201 -0.00670 0.00291 D14 0.00511 -0.00008 0.00168 0.00276 0.00443 0.00955 D15 1.58261 -0.00079 -0.00430 -0.00432 -0.00866 1.57395 D16 2.72367 0.00003 0.00386 0.00225 0.00612 2.72979 D17 -1.98202 -0.00067 -0.00213 -0.00483 -0.00698 -1.98900 D18 -0.02032 -0.00002 0.00575 0.00043 0.00618 -0.01414 D19 -2.77465 -0.00003 0.00621 0.00141 0.00763 -2.76702 D20 1.81494 -0.00036 0.00260 0.00953 0.01219 1.82713 D21 -0.05798 -0.00019 0.00311 0.01005 0.01312 -0.04486 D22 -0.01359 -0.00006 -0.00455 0.00054 -0.00402 -0.01761 D23 2.94080 0.00001 -0.00302 0.00036 -0.00265 2.93815 D24 2.75443 -0.00014 -0.00271 -0.00122 -0.00394 2.75049 D25 -0.57435 -0.00007 -0.00118 -0.00140 -0.00258 -0.57693 D26 -2.95388 0.00010 0.00347 0.00268 0.00615 -2.94772 D27 -0.78471 -0.00006 0.00503 0.00041 0.00543 -0.77928 D28 1.21564 0.00000 0.00522 0.00138 0.00660 1.22224 D29 0.53872 0.00020 0.00135 0.00450 0.00586 0.54458 D30 2.70788 0.00004 0.00291 0.00222 0.00513 2.71302 D31 -1.57495 0.00010 0.00310 0.00320 0.00630 -1.56865 D32 -2.96005 -0.00003 -0.00075 0.00055 -0.00018 -2.96024 D33 -0.00313 -0.00012 0.00019 -0.00194 -0.00176 -0.00489 D34 -0.00136 0.00003 0.00098 0.00030 0.00129 -0.00007 D35 2.95556 -0.00007 0.00192 -0.00219 -0.00029 2.95527 D36 -2.95783 0.00019 -0.00062 0.00328 0.00268 -2.95515 D37 0.58960 0.00011 0.00084 0.00148 0.00233 0.59193 D38 -0.00509 0.00011 0.00014 0.00076 0.00091 -0.00418 D39 -2.74085 0.00003 0.00160 -0.00104 0.00056 -2.74029 D40 1.54064 0.00011 0.00094 0.00156 0.00251 1.54315 D41 -2.74255 0.00029 -0.00136 0.00350 0.00218 -2.74037 D42 -0.57090 0.00000 -0.00056 0.00165 0.00109 -0.56981 D43 -1.21953 0.00003 0.00206 -0.00007 0.00199 -1.21753 D44 0.78047 0.00022 -0.00024 0.00187 0.00166 0.78213 D45 2.95212 -0.00007 0.00057 0.00002 0.00057 2.95269 D46 0.75081 0.00045 -0.00242 -0.00794 -0.01032 0.74050 D47 2.77416 0.00039 -0.00279 -0.00661 -0.00934 2.76482 D48 -1.44159 0.00034 -0.00261 -0.00781 -0.01032 -1.45191 D49 0.01906 -0.00017 -0.00038 -0.00425 -0.00464 0.01442 D50 -2.14377 -0.00010 -0.00173 -0.00233 -0.00406 -2.14783 D51 2.11569 -0.00017 -0.00271 -0.00322 -0.00593 2.10976 D52 -2.07463 -0.00001 -0.00212 -0.00420 -0.00632 -2.08095 D53 2.04573 0.00006 -0.00347 -0.00228 -0.00574 2.03999 D54 0.02201 -0.00002 -0.00445 -0.00317 -0.00762 0.01439 D55 2.18288 0.00012 -0.00074 -0.00341 -0.00417 2.17871 D56 0.02005 0.00019 -0.00208 -0.00150 -0.00359 0.01646 D57 -2.00367 0.00012 -0.00307 -0.00239 -0.00547 -2.00913 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.034267 0.001800 NO RMS Displacement 0.007222 0.001200 NO Predicted change in Energy=-1.585082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224926 0.219720 -1.314357 2 6 0 -4.258762 -0.035835 -2.376805 3 6 0 -3.944901 1.315517 -2.391097 4 1 0 -1.286160 -0.002331 -1.839128 5 1 0 -4.803965 -0.670548 -3.048709 6 1 0 -4.182284 2.123460 -3.055379 7 1 0 -2.171854 0.221175 -0.217987 8 8 0 -2.698785 1.519606 -1.760175 9 8 0 -3.222617 -0.750057 -1.730000 10 6 0 -5.330390 2.321109 -1.021748 11 1 0 -4.943592 3.333351 -1.136668 12 6 0 -6.464512 1.911746 -1.687728 13 1 0 -7.019414 2.584278 -2.334589 14 6 0 -6.772137 0.525717 -1.696911 15 1 0 -7.557169 0.158135 -2.349899 16 6 0 -5.913494 -0.333061 -1.042627 17 1 0 -6.002417 -1.413724 -1.160954 18 6 0 -5.196912 0.102376 0.210241 19 1 0 -5.853464 -0.132510 1.074512 20 1 0 -4.282110 -0.508315 0.358071 21 6 0 -4.857091 1.604261 0.215972 22 1 0 -3.767492 1.757918 0.349729 23 1 0 -5.338138 2.089676 1.091833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308807 0.000000 3 C 2.306177 1.387395 0.000000 4 H 1.098168 3.021024 3.018327 0.000000 5 H 3.232954 1.073109 2.261614 3.779491 0.000000 6 H 3.238307 2.264700 1.072564 3.792860 2.862344 7 H 1.097655 3.013592 3.010596 1.860781 3.966884 8 O 1.453616 2.287609 1.411566 2.077988 3.299830 9 O 1.452106 1.414944 2.285900 2.078671 2.060577 10 C 3.761032 2.922285 2.192239 4.735217 3.651808 11 H 4.137320 3.654907 2.577330 4.999703 4.439212 12 C 4.580005 3.022123 2.683031 5.522856 3.358262 13 H 5.442345 3.806307 3.326497 6.309218 4.001509 14 C 4.573523 2.663579 3.016445 5.513167 2.670601 15 H 5.432214 3.304215 3.793377 6.293822 2.958915 16 C 3.739643 2.146278 2.900265 4.707017 2.317178 17 H 4.118387 2.533221 3.632545 4.969410 2.356314 18 C 3.342285 2.755364 3.131485 4.416430 3.372324 19 H 4.358560 3.803158 4.213056 5.419088 4.288576 20 H 2.749373 2.775487 3.316322 3.749589 3.450333 21 C 3.344720 3.125764 2.777097 4.422230 3.979412 22 H 2.741303 3.300437 2.781963 3.747877 4.303615 23 H 4.356441 4.208836 3.830305 5.420844 5.004824 6 7 8 9 10 6 H 0.000000 7 H 3.963749 0.000000 8 O 2.059845 2.083728 0.000000 9 O 3.306764 2.081725 2.329524 0.000000 10 C 2.343686 3.877125 2.848337 3.791620 0.000000 11 H 2.392671 4.267569 2.952556 4.470796 1.089703 12 C 2.669055 4.842012 3.786782 4.194861 1.377440 13 H 2.963309 5.793367 4.486793 5.089104 2.155369 14 C 3.332500 4.841753 4.193330 3.771974 2.399565 15 H 3.968633 5.792291 5.079889 4.471848 3.376535 16 C 3.617008 3.871314 3.779100 2.808413 2.717547 17 H 4.406064 4.270281 4.458417 2.914027 3.797365 18 C 3.972219 3.057526 3.483061 2.896379 2.541336 19 H 4.993820 3.917895 4.551586 3.894612 3.269275 20 H 4.311362 2.305901 3.332618 2.353933 3.317895 21 C 3.380335 3.051515 2.927560 3.464264 1.506596 22 H 3.449701 2.286906 2.377103 3.303346 2.154248 23 H 4.305404 3.902855 3.927482 4.527941 2.126228 11 12 13 14 15 11 H 0.000000 12 C 2.153561 0.000000 13 H 2.511009 1.085654 0.000000 14 C 3.397095 1.419787 2.169205 0.000000 15 H 4.287740 2.169683 2.485072 1.085258 0.000000 16 C 3.793696 2.399778 3.376846 1.379441 2.156827 17 H 4.863787 3.398496 4.289024 2.154333 2.510295 18 C 3.509635 2.912545 3.994685 2.509538 3.482562 19 H 4.210627 3.490320 4.512466 2.992994 3.835841 20 H 4.174949 3.847710 4.930252 3.390046 4.301542 21 C 2.197014 2.510463 3.484456 2.913723 3.995672 22 H 2.464666 3.383610 4.296910 3.838613 4.920259 23 H 2.582366 3.004387 3.848596 3.504200 4.527745 16 17 18 19 20 16 C 0.000000 17 H 1.090753 0.000000 18 C 1.507571 2.197174 0.000000 19 H 2.127464 2.580892 1.110494 0.000000 20 H 2.157332 2.467116 1.109802 1.767391 0.000000 21 C 2.540329 3.509406 1.539861 2.178583 2.194031 22 H 3.303963 4.163697 2.191693 2.906941 2.323943 23 H 3.279727 4.217835 2.178649 2.281222 2.898820 21 22 23 21 C 0.000000 22 H 1.108480 0.000000 23 H 1.110931 1.768534 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 -2.375225 -0.007641 0.341978 2 6 0 -0.628015 0.695086 -0.993695 3 6 0 -0.632894 -0.692255 -1.004885 4 1 0 -3.406658 -0.002468 -0.034974 5 1 0 -0.342266 1.434583 -1.716920 6 1 0 -0.322720 -1.427690 -1.721349 7 1 0 -2.264551 -0.018968 1.433980 8 8 0 -1.695808 -1.169152 -0.207826 9 8 0 -1.689898 1.160226 -0.182452 10 6 0 1.127352 -1.359465 0.118625 11 1 0 0.962125 -2.432834 0.029005 12 6 0 2.031618 -0.707661 -0.690570 13 1 0 2.620377 -1.239969 -1.431282 14 6 0 2.019337 0.712037 -0.700617 15 1 0 2.598296 1.244949 -1.448009 16 6 0 1.097583 1.357833 0.096988 17 1 0 0.926153 2.430739 0.000929 18 6 0 0.688021 0.775209 1.425739 19 1 0 1.396083 1.152756 2.193400 20 1 0 -0.307439 1.165728 1.722746 21 6 0 0.694460 -0.764620 1.433386 22 1 0 -0.302013 -1.158204 1.717748 23 1 0 1.394837 -1.128361 2.215262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9039355 1.0970625 1.0202093 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4228324891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007477 -0.000775 -0.001912 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.597340285373E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 -0.000141023 0.000201104 0.000420793 2 6 0.009793895 0.000784697 -0.007422077 3 6 0.007408057 -0.004406277 -0.007279577 4 1 0.000010213 -0.000033581 -0.000051852 5 1 0.000135470 0.000154162 -0.000365053 6 1 -0.000127632 -0.000275182 0.000209315 7 1 -0.000031882 0.000078901 -0.000115188 8 8 -0.000230768 -0.000122210 0.000015528 9 8 0.000126489 -0.000256398 -0.000731693 10 6 -0.006791867 0.005228085 0.007336853 11 1 -0.000096521 0.000080973 -0.000031507 12 6 -0.000282345 -0.000271543 -0.000317945 13 1 0.000100836 0.000077543 0.000064498 14 6 -0.000121223 0.000394646 -0.000261347 15 1 -0.000014208 -0.000088497 0.000129795 16 6 -0.009441918 -0.001967331 0.008215169 17 1 -0.000062496 0.000045434 -0.000022542 18 6 0.000090553 -0.000439512 0.000473468 19 1 -0.000163213 -0.000013662 -0.000070549 20 1 -0.000347029 0.000487420 -0.000292532 21 6 0.000000309 0.000401470 0.000252252 22 1 0.000114625 -0.000044886 -0.000048459 23 1 0.000071676 -0.000015355 -0.000107351 ------------------------------------------------------------------- Cartesian Forces: Max 0.009793895 RMS 0.002873396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011963972 RMS 0.001520199 Search for a local minimum. Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.25D-05 DEPred=-1.59D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 4.0448D+00 1.6119D-01 Trust test= 1.42D+00 RLast= 5.37D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00306 0.00726 0.01025 0.01418 0.01576 Eigenvalues --- 0.01907 0.02052 0.02258 0.02330 0.02588 Eigenvalues --- 0.02850 0.03297 0.03918 0.03966 0.05161 Eigenvalues --- 0.05657 0.05798 0.06977 0.07931 0.08492 Eigenvalues --- 0.09198 0.09596 0.10102 0.10997 0.11884 Eigenvalues --- 0.13257 0.13936 0.14779 0.15086 0.15153 Eigenvalues --- 0.15697 0.15977 0.19668 0.20249 0.21620 Eigenvalues --- 0.22391 0.23723 0.29431 0.30410 0.31785 Eigenvalues --- 0.32040 0.32621 0.32882 0.33097 0.33472 Eigenvalues --- 0.34062 0.34829 0.35122 0.35147 0.35202 Eigenvalues --- 0.35249 0.36083 0.37408 0.37606 0.38306 Eigenvalues --- 0.43844 0.47624 0.52181 0.54758 0.59193 Eigenvalues --- 0.637181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.68519041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03811 0.51507 -0.60002 -0.09863 0.14546 Iteration 1 RMS(Cart)= 0.00324340 RMS(Int)= 0.00001822 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07524 0.00004 0.00007 0.00026 0.00033 2.07557 R2 2.07427 -0.00012 -0.00015 -0.00023 -0.00038 2.07388 R3 2.74694 0.00005 -0.00044 0.00007 -0.00036 2.74657 R4 2.74408 0.00015 -0.00007 0.00019 0.00013 2.74422 R5 2.62180 0.00034 -0.00019 0.00058 0.00039 2.62218 R6 2.02788 0.00007 -0.00028 0.00030 0.00001 2.02790 R7 2.67386 -0.00044 0.00064 -0.00050 0.00015 2.67400 R8 4.05588 0.01196 0.00000 0.00000 0.00000 4.05588 R9 2.02685 -0.00031 0.00010 -0.00049 -0.00039 2.02646 R10 2.66747 -0.00021 0.00057 -0.00014 0.00042 2.66790 R11 4.14273 0.01143 0.00000 0.00000 0.00000 4.14273 R12 4.44829 0.00091 0.00346 0.01544 0.01890 4.46719 R13 2.05924 0.00004 -0.00073 0.00024 -0.00048 2.05876 R14 2.60298 0.00038 0.00012 0.00040 0.00053 2.60351 R15 2.84705 -0.00003 0.00014 0.00020 0.00035 2.84740 R16 2.05159 -0.00004 -0.00011 -0.00008 -0.00020 2.05139 R17 2.68301 -0.00002 -0.00005 -0.00016 -0.00021 2.68279 R18 2.05084 -0.00004 0.00033 -0.00013 0.00020 2.05104 R19 2.60677 0.00026 -0.00004 0.00048 0.00043 2.60719 R20 2.06122 -0.00004 -0.00039 0.00003 -0.00036 2.06086 R21 2.84890 -0.00032 -0.00009 0.00036 0.00027 2.84917 R22 2.09853 0.00004 0.00022 0.00025 0.00048 2.09901 R23 2.09722 -0.00013 -0.00116 -0.00075 -0.00192 2.09530 R24 2.90991 0.00031 -0.00014 0.00052 0.00037 2.91029 R25 2.09472 0.00010 -0.00043 0.00029 -0.00014 2.09458 R26 2.09935 -0.00012 0.00117 -0.00055 0.00061 2.09997 A1 2.02221 0.00003 -0.00046 0.00011 -0.00034 2.02186 A2 1.88907 -0.00007 -0.00012 0.00028 0.00016 1.88924 A3 1.89180 -0.00002 -0.00052 -0.00054 -0.00107 1.89073 A4 1.89749 0.00001 -0.00036 -0.00013 -0.00051 1.89698 A5 1.89653 0.00001 0.00105 0.00031 0.00136 1.89789 A6 1.86027 0.00004 0.00047 -0.00003 0.00046 1.86073 A7 2.32484 -0.00018 0.00057 -0.00145 -0.00087 2.32396 A8 1.90785 0.00020 0.00019 0.00009 0.00031 1.90816 A9 1.93875 0.00002 -0.00115 0.00026 -0.00087 1.93788 A10 2.33232 -0.00004 0.00020 -0.00039 -0.00018 2.33214 A11 1.91339 -0.00016 -0.00011 -0.00017 -0.00031 1.91308 A12 1.94260 0.00023 -0.00034 0.00072 0.00038 1.94298 A13 1.87085 0.00004 -0.00005 0.00005 -0.00002 1.87082 A14 1.87221 -0.00011 -0.00041 0.00000 -0.00045 1.87176 A15 1.55755 -0.00087 -0.00281 -0.00511 -0.00795 1.54960 A16 1.59486 0.00061 -0.00267 -0.00189 -0.00457 1.59029 A17 2.11453 -0.00009 0.00099 -0.00066 0.00033 2.11485 A18 2.00106 0.00011 0.00014 0.00035 0.00049 2.00155 A19 2.11117 -0.00005 -0.00095 0.00073 -0.00022 2.11096 A20 2.12329 -0.00017 0.00058 -0.00077 -0.00019 2.12310 A21 2.06196 0.00008 -0.00012 0.00017 0.00005 2.06201 A22 2.08305 0.00010 0.00003 0.00039 0.00043 2.08348 A23 2.08435 0.00015 -0.00027 0.00050 0.00025 2.08459 A24 2.05988 -0.00008 0.00028 0.00004 0.00031 2.06019 A25 2.12326 -0.00008 0.00006 -0.00026 -0.00018 2.12308 A26 2.11133 0.00001 0.00043 -0.00026 0.00018 2.11151 A27 2.10625 -0.00001 -0.00065 -0.00036 -0.00102 2.10523 A28 1.99881 0.00003 0.00000 0.00027 0.00027 1.99909 A29 1.88039 -0.00037 0.00057 -0.00067 -0.00013 1.88026 A30 1.92151 0.00046 -0.00116 0.00040 -0.00074 1.92077 A31 1.97110 0.00019 0.00010 0.00023 0.00036 1.97146 A32 1.84137 0.00014 -0.00067 0.00100 0.00033 1.84170 A33 1.91121 0.00017 0.00043 0.00005 0.00050 1.91170 A34 1.93296 -0.00060 0.00065 -0.00095 -0.00031 1.93265 A35 1.88532 0.00242 0.00268 -0.00269 -0.00008 1.88524 A36 1.97326 -0.00016 0.00008 -0.00026 -0.00020 1.97306 A37 1.91982 0.00008 0.00006 -0.00003 0.00003 1.91985 A38 1.87944 0.00000 -0.00129 0.00035 -0.00093 1.87851 A39 1.93112 -0.00002 0.00033 -0.00036 -0.00003 1.93108 A40 1.91086 0.00011 -0.00016 0.00013 -0.00003 1.91083 A41 1.84412 0.00000 0.00100 0.00024 0.00123 1.84535 D1 2.05123 -0.00009 -0.00432 0.00206 -0.00226 2.04897 D2 -2.02192 -0.00009 -0.00520 0.00229 -0.00291 -2.02483 D3 0.01953 -0.00006 -0.00390 0.00257 -0.00134 0.01819 D4 -2.04771 0.00014 0.00195 -0.00435 -0.00240 -2.05011 D5 2.64360 -0.00023 0.00563 -0.00078 0.00485 2.64845 D6 2.02425 0.00010 0.00216 -0.00433 -0.00216 2.02209 D7 0.43238 -0.00027 0.00584 -0.00076 0.00509 0.43746 D8 -0.01783 0.00007 0.00180 -0.00431 -0.00250 -0.02033 D9 -1.60970 -0.00030 0.00548 -0.00074 0.00475 -1.60496 D10 0.04427 0.00001 -0.00321 -0.00005 -0.00326 0.04102 D11 -2.58769 -0.00013 -0.00246 -0.00065 -0.00309 -2.59078 D12 2.63487 0.00014 -0.00433 -0.00236 -0.00670 2.62817 D13 0.00291 0.00001 -0.00357 -0.00296 -0.00653 -0.00362 D14 0.00955 -0.00005 0.00102 0.00453 0.00553 0.01508 D15 1.57395 -0.00077 -0.00277 -0.00141 -0.00422 1.56973 D16 2.72979 -0.00003 0.00060 0.00219 0.00281 2.73259 D17 -1.98900 -0.00075 -0.00319 -0.00376 -0.00695 -1.99595 D18 -0.01414 0.00003 0.00465 0.00018 0.00482 -0.00932 D19 -2.76702 -0.00001 0.00506 0.00000 0.00507 -2.76195 D20 1.82713 -0.00046 0.00123 0.00079 0.00207 1.82920 D21 -0.04486 -0.00033 0.00176 0.00089 0.00261 -0.04225 D22 -0.01761 -0.00001 -0.00468 0.00039 -0.00429 -0.02190 D23 2.93815 0.00006 -0.00162 -0.00082 -0.00244 2.93570 D24 2.75049 -0.00006 -0.00406 0.00181 -0.00226 2.74823 D25 -0.57693 0.00001 -0.00101 0.00059 -0.00042 -0.57735 D26 -2.94772 0.00001 0.00351 -0.00253 0.00098 -2.94674 D27 -0.77928 -0.00007 0.00404 -0.00322 0.00082 -0.77847 D28 1.22224 -0.00003 0.00454 -0.00276 0.00178 1.22402 D29 0.54458 0.00010 0.00274 -0.00365 -0.00090 0.54368 D30 2.71302 0.00001 0.00327 -0.00434 -0.00107 2.71195 D31 -1.56865 0.00005 0.00378 -0.00388 -0.00010 -1.56875 D32 -2.96024 -0.00005 -0.00159 -0.00033 -0.00191 -2.96215 D33 -0.00489 -0.00010 -0.00102 0.00132 0.00029 -0.00459 D34 -0.00007 -0.00001 0.00147 -0.00165 -0.00018 -0.00025 D35 2.95527 -0.00006 0.00204 0.00000 0.00203 2.95730 D36 -2.95515 0.00012 0.00068 -0.00150 -0.00081 -2.95595 D37 0.59193 0.00005 0.00132 -0.00054 0.00078 0.59271 D38 -0.00418 0.00010 0.00121 0.00028 0.00150 -0.00268 D39 -2.74029 0.00002 0.00185 0.00124 0.00309 -2.73720 D40 1.54315 0.00013 0.00156 -0.00277 -0.00120 1.54195 D41 -2.74037 0.00033 0.00046 -0.00175 -0.00126 -2.74163 D42 -0.56981 0.00005 0.00056 -0.00252 -0.00196 -0.57177 D43 -1.21753 0.00006 0.00205 -0.00176 0.00029 -1.21725 D44 0.78213 0.00027 0.00095 -0.00074 0.00023 0.78236 D45 2.95269 -0.00002 0.00104 -0.00151 -0.00047 2.95222 D46 0.74050 0.00055 -0.00219 -0.00068 -0.00284 0.73765 D47 2.76482 0.00042 -0.00248 -0.00073 -0.00317 2.76165 D48 -1.45191 0.00040 -0.00203 -0.00059 -0.00255 -1.45446 D49 0.01442 -0.00015 -0.00229 0.00428 0.00198 0.01641 D50 -2.14783 -0.00012 -0.00268 0.00480 0.00212 -2.14571 D51 2.10976 -0.00017 -0.00398 0.00464 0.00065 2.11041 D52 -2.08095 0.00007 -0.00338 0.00495 0.00157 -2.07938 D53 2.03999 0.00010 -0.00377 0.00547 0.00170 2.04169 D54 0.01439 0.00005 -0.00508 0.00531 0.00024 0.01463 D55 2.17871 0.00015 -0.00320 0.00426 0.00105 2.17976 D56 0.01646 0.00017 -0.00359 0.00477 0.00118 0.01764 D57 -2.00913 0.00013 -0.00489 0.00461 -0.00029 -2.00942 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.016056 0.001800 NO RMS Displacement 0.003252 0.001200 NO Predicted change in Energy=-1.108211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225873 0.216819 -1.314297 2 6 0 -4.258294 -0.037109 -2.379267 3 6 0 -3.945553 1.314750 -2.389344 4 1 0 -1.285857 -0.000379 -1.839230 5 1 0 -4.802522 -0.669602 -3.054060 6 1 0 -4.181036 2.123655 -3.052797 7 1 0 -2.173666 0.212679 -0.218095 8 8 0 -2.701846 1.518148 -1.752967 9 8 0 -3.220108 -0.753252 -1.737712 10 6 0 -5.331318 2.322640 -1.021965 11 1 0 -4.944575 3.334436 -1.138552 12 6 0 -6.465313 1.911530 -1.687663 13 1 0 -7.022192 2.583808 -2.332912 14 6 0 -6.770964 0.525180 -1.696739 15 1 0 -7.556952 0.156468 -2.348111 16 6 0 -5.911177 -0.332826 -1.042465 17 1 0 -5.999177 -1.413439 -1.160177 18 6 0 -5.196440 0.104368 0.211017 19 1 0 -5.853983 -0.130682 1.074816 20 1 0 -4.282187 -0.505121 0.359573 21 6 0 -4.857024 1.606548 0.216037 22 1 0 -3.767457 1.760529 0.349058 23 1 0 -5.339072 2.092512 1.091456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308543 0.000000 3 C 2.306182 1.387599 0.000000 4 H 1.098345 3.021319 3.017644 0.000000 5 H 3.232899 1.073116 2.261393 3.780292 0.000000 6 H 3.237448 2.264622 1.072357 3.790294 2.861561 7 H 1.097452 3.013093 3.011389 1.860558 3.966359 8 O 1.453423 2.287707 1.411790 2.078074 3.300293 9 O 1.452177 1.415021 2.286378 2.078088 2.060050 10 C 3.763472 2.926101 2.192239 4.736042 3.655482 11 H 4.140261 3.657550 2.577142 4.999816 4.440909 12 C 4.580862 3.024309 2.682852 5.523146 3.360679 13 H 5.444711 3.809263 3.328573 6.310886 4.003956 14 C 4.571564 2.663743 3.014311 5.512070 2.672936 15 H 5.430728 3.304480 3.792825 6.293663 2.961020 16 C 3.735969 2.146278 2.896940 4.705204 2.321432 17 H 4.113310 2.532023 3.629220 4.967217 2.360523 18 C 3.341182 2.758569 3.129156 4.416690 3.378599 19 H 4.357958 3.806005 4.210912 5.420002 4.294604 20 H 2.747992 2.778642 3.313879 3.750666 3.456977 21 C 3.346076 3.129807 2.775597 4.422621 3.984642 22 H 2.743405 3.303965 2.780159 3.748031 4.307913 23 H 4.358656 4.212990 3.829201 5.421962 5.010236 6 7 8 9 10 6 H 0.000000 7 H 3.964454 0.000000 8 O 2.060145 2.083040 0.000000 9 O 3.305968 2.082618 2.329825 0.000000 10 C 2.342439 3.881869 2.845293 3.798764 0.000000 11 H 2.390255 4.274406 2.950634 4.476826 1.089447 12 C 2.669552 4.843961 3.784534 4.199396 1.377720 13 H 2.966840 5.796801 4.487466 5.093729 2.155422 14 C 3.331927 4.839338 4.188898 3.774208 2.399743 15 H 3.970291 5.789637 5.077442 4.473074 3.377042 16 C 3.615123 3.866024 3.772362 2.811046 2.718116 17 H 4.404393 4.262196 4.451741 2.914210 3.797818 18 C 3.970018 3.055001 3.475487 2.904987 2.541489 19 H 4.991791 3.915897 4.544333 3.903230 3.269321 20 H 4.308707 2.301042 3.324743 2.363934 3.317462 21 C 3.377815 3.054792 2.920545 3.473513 1.506782 22 H 3.446089 2.292961 2.369132 3.312596 2.154375 23 H 4.303121 3.907492 3.921173 4.537904 2.125927 11 12 13 14 15 11 H 0.000000 12 C 2.153794 0.000000 13 H 2.511261 1.085549 0.000000 14 C 3.396938 1.419673 2.169281 0.000000 15 H 4.288010 2.169818 2.485594 1.085362 0.000000 16 C 3.793726 2.400100 3.377330 1.379668 2.157011 17 H 4.863638 3.398668 4.289504 2.154483 2.510469 18 C 3.509717 2.912191 3.994066 2.509131 3.481934 19 H 4.211064 3.489362 4.510629 2.992078 3.833926 20 H 4.174366 3.846741 4.929359 3.388798 4.300388 21 C 2.197311 2.510714 3.484269 2.913973 3.995898 22 H 2.464909 3.383706 4.296982 3.838285 4.920164 23 H 2.582816 3.004110 3.847149 3.504408 4.527459 16 17 18 19 20 16 C 0.000000 17 H 1.090562 0.000000 18 C 1.507715 2.197339 0.000000 19 H 2.127678 2.581036 1.110747 0.000000 20 H 2.156155 2.466321 1.108785 1.767009 0.000000 21 C 2.540913 3.509815 1.540057 2.179311 2.193214 22 H 3.303635 4.163225 2.191785 2.908091 2.323409 23 H 3.280730 4.218683 2.179044 2.282105 2.898337 21 22 23 21 C 0.000000 22 H 1.108405 0.000000 23 H 1.111255 1.769560 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 -2.374692 -0.015717 0.342674 2 6 0 -0.631254 0.706493 -0.987067 3 6 0 -0.630535 -0.680890 -1.011555 4 1 0 -3.406409 -0.013675 -0.034047 5 1 0 -0.348649 1.453369 -1.703928 6 1 0 -0.320101 -1.407868 -1.736181 7 1 0 -2.264047 -0.034701 1.434368 8 8 0 -1.688888 -1.169419 -0.215075 9 8 0 -1.697286 1.160039 -0.174568 10 6 0 1.132417 -1.359387 0.100899 11 1 0 0.969796 -2.431540 -0.003674 12 6 0 2.034140 -0.693411 -0.700029 13 1 0 2.626170 -1.214155 -1.446181 14 6 0 2.016021 0.726123 -0.691981 15 1 0 2.594164 1.271189 -1.431348 16 6 0 1.091862 1.358395 0.114026 17 1 0 0.916683 2.431676 0.032136 18 6 0 0.686629 0.756845 1.435815 19 1 0 1.394778 1.127122 2.207293 20 1 0 -0.308883 1.139858 1.738575 21 6 0 0.697625 -0.783123 1.423497 22 1 0 -0.297674 -1.183244 1.702506 23 1 0 1.400293 -1.154964 2.199951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9034568 1.0969860 1.0201285 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4052364937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006006 -0.000160 -0.001339 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.598587975168E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.000059748 0.000077049 0.000300480 2 6 0.009656883 0.000908729 -0.007324555 3 6 0.007565128 -0.004370154 -0.007052876 4 1 -0.000014181 -0.000020881 -0.000012055 5 1 0.000030174 0.000141749 -0.000290802 6 1 -0.000163630 -0.000219835 0.000152321 7 1 -0.000088318 0.000020780 -0.000034568 8 8 -0.000238996 -0.000127366 -0.000267568 9 8 -0.000103201 0.000006979 -0.000471634 10 6 -0.006767531 0.004756848 0.007171880 11 1 -0.000120822 0.000189646 0.000019831 12 6 -0.000178777 -0.000304933 -0.000140670 13 1 0.000117688 0.000072229 -0.000022662 14 6 -0.000235051 0.000380596 -0.000177717 15 1 0.000080337 -0.000061121 0.000095313 16 6 -0.009376406 -0.001772703 0.008034352 17 1 -0.000058633 -0.000020102 -0.000030937 18 6 -0.000100406 -0.000267643 0.000330158 19 1 -0.000092221 0.000066505 -0.000172895 20 1 0.000052196 0.000234168 -0.000167269 21 6 -0.000358095 0.000441478 0.000243315 22 1 0.000116445 -0.000018955 0.000001182 23 1 0.000217668 -0.000113064 -0.000182621 ------------------------------------------------------------------- Cartesian Forces: Max 0.009656883 RMS 0.002826499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011752281 RMS 0.001489945 Search for a local minimum. Step number 16 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.25D-05 DEPred=-1.11D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 4.0448D+00 9.2041D-02 Trust test= 1.13D+00 RLast= 3.07D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.00522 0.01037 0.01470 0.01633 Eigenvalues --- 0.02041 0.02097 0.02143 0.02384 0.02809 Eigenvalues --- 0.02906 0.03150 0.03780 0.04024 0.05207 Eigenvalues --- 0.05477 0.05741 0.06977 0.07929 0.08338 Eigenvalues --- 0.09183 0.09612 0.10087 0.11010 0.11687 Eigenvalues --- 0.13009 0.13754 0.14177 0.14799 0.15192 Eigenvalues --- 0.15694 0.15868 0.19645 0.20323 0.21686 Eigenvalues --- 0.22477 0.25066 0.29187 0.30860 0.31761 Eigenvalues --- 0.32000 0.32666 0.32864 0.33196 0.33628 Eigenvalues --- 0.34060 0.34886 0.35127 0.35150 0.35289 Eigenvalues --- 0.35506 0.36134 0.37347 0.37548 0.38629 Eigenvalues --- 0.44308 0.47333 0.50226 0.52361 0.58954 Eigenvalues --- 0.654551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.22119415D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40050 -0.14511 -0.51213 0.16087 0.09588 Iteration 1 RMS(Cart)= 0.00308221 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 0.00000 0.00025 -0.00007 0.00017 2.07574 R2 2.07388 -0.00004 -0.00037 0.00005 -0.00032 2.07357 R3 2.74657 0.00006 0.00004 -0.00011 -0.00008 2.74650 R4 2.74422 0.00013 0.00022 0.00009 0.00031 2.74453 R5 2.62218 0.00041 0.00088 0.00023 0.00111 2.62329 R6 2.02790 0.00008 0.00001 0.00018 0.00020 2.02809 R7 2.67400 -0.00038 -0.00009 -0.00068 -0.00077 2.67323 R8 4.05588 0.01175 0.00000 0.00000 0.00000 4.05588 R9 2.02646 -0.00022 -0.00062 -0.00015 -0.00077 2.02569 R10 2.66790 -0.00035 -0.00004 -0.00036 -0.00040 2.66749 R11 4.14273 0.01130 0.00000 0.00000 0.00000 4.14273 R12 4.46719 0.00080 0.00185 0.01173 0.01358 4.48076 R13 2.05876 0.00013 -0.00032 0.00030 -0.00002 2.05874 R14 2.60351 0.00021 0.00056 0.00003 0.00058 2.60410 R15 2.84740 -0.00016 0.00012 -0.00054 -0.00042 2.84698 R16 2.05139 0.00000 -0.00018 0.00006 -0.00012 2.05127 R17 2.68279 -0.00020 -0.00057 -0.00041 -0.00098 2.68182 R18 2.05104 -0.00009 0.00009 -0.00020 -0.00011 2.05092 R19 2.60719 0.00013 0.00058 0.00003 0.00061 2.60780 R20 2.06086 0.00003 -0.00024 0.00004 -0.00021 2.06066 R21 2.84917 -0.00025 0.00029 -0.00024 0.00005 2.84922 R22 2.09901 -0.00009 0.00022 -0.00024 -0.00003 2.09898 R23 2.09530 0.00023 -0.00121 -0.00003 -0.00125 2.09405 R24 2.91029 0.00007 0.00015 0.00027 0.00042 2.91071 R25 2.09458 0.00011 -0.00004 0.00025 0.00021 2.09480 R26 2.09997 -0.00029 0.00024 -0.00066 -0.00041 2.09955 A1 2.02186 0.00005 -0.00002 0.00029 0.00027 2.02213 A2 1.88924 -0.00011 0.00019 -0.00017 0.00002 1.88926 A3 1.89073 -0.00002 -0.00074 -0.00007 -0.00081 1.88992 A4 1.89698 0.00008 -0.00043 -0.00002 -0.00045 1.89653 A5 1.89789 -0.00006 0.00081 -0.00004 0.00077 1.89866 A6 1.86073 0.00006 0.00021 -0.00001 0.00020 1.86093 A7 2.32396 -0.00022 -0.00178 -0.00106 -0.00285 2.32112 A8 1.90816 0.00014 0.00030 -0.00005 0.00026 1.90841 A9 1.93788 0.00011 0.00010 0.00038 0.00048 1.93836 A10 2.33214 -0.00010 -0.00063 -0.00054 -0.00117 2.33097 A11 1.91308 -0.00011 -0.00043 0.00008 -0.00035 1.91273 A12 1.94298 0.00021 0.00111 0.00029 0.00139 1.94437 A13 1.87082 0.00003 0.00019 -0.00013 0.00005 1.87088 A14 1.87176 -0.00012 -0.00029 0.00001 -0.00029 1.87147 A15 1.54960 -0.00042 -0.00353 -0.00395 -0.00749 1.54211 A16 1.59029 0.00058 -0.00253 -0.00115 -0.00369 1.58660 A17 2.11485 -0.00016 -0.00046 -0.00064 -0.00111 2.11375 A18 2.00155 0.00003 0.00037 -0.00009 0.00027 2.00182 A19 2.11096 0.00010 0.00007 0.00012 0.00019 2.11115 A20 2.12310 -0.00015 -0.00055 -0.00030 -0.00085 2.12225 A21 2.06201 0.00008 -0.00009 0.00020 0.00010 2.06211 A22 2.08348 0.00008 0.00083 0.00017 0.00100 2.08448 A23 2.08459 0.00019 0.00070 0.00025 0.00095 2.08555 A24 2.06019 -0.00017 -0.00011 -0.00022 -0.00033 2.05986 A25 2.12308 -0.00003 -0.00038 -0.00020 -0.00058 2.12250 A26 2.11151 -0.00005 -0.00022 -0.00006 -0.00028 2.11123 A27 2.10523 0.00007 -0.00011 -0.00034 -0.00045 2.10478 A28 1.99909 0.00001 0.00040 -0.00004 0.00036 1.99944 A29 1.88026 -0.00036 0.00016 -0.00094 -0.00078 1.87948 A30 1.92077 0.00032 -0.00061 0.00035 -0.00026 1.92051 A31 1.97146 0.00019 0.00027 0.00006 0.00033 1.97179 A32 1.84170 0.00011 0.00154 0.00061 0.00214 1.84385 A33 1.91170 0.00012 0.00038 -0.00031 0.00007 1.91177 A34 1.93265 -0.00037 -0.00159 0.00022 -0.00136 1.93129 A35 1.88524 0.00216 0.00321 -0.00241 0.00079 1.88603 A36 1.97306 -0.00025 -0.00058 -0.00021 -0.00079 1.97227 A37 1.91985 0.00009 -0.00013 -0.00016 -0.00029 1.91956 A38 1.87851 0.00010 -0.00007 0.00067 0.00060 1.87911 A39 1.93108 0.00001 -0.00053 -0.00008 -0.00060 1.93048 A40 1.91083 0.00011 0.00056 0.00012 0.00068 1.91151 A41 1.84535 -0.00005 0.00086 -0.00032 0.00054 1.84589 D1 2.04897 -0.00006 -0.00117 0.00361 0.00244 2.05141 D2 -2.02483 -0.00002 -0.00135 0.00384 0.00249 -2.02234 D3 0.01819 -0.00002 -0.00051 0.00378 0.00327 0.02146 D4 -2.05011 0.00016 -0.00065 -0.00422 -0.00487 -2.05498 D5 2.64845 -0.00032 0.00309 -0.00179 0.00131 2.64976 D6 2.02209 0.00015 -0.00066 -0.00451 -0.00518 2.01691 D7 0.43746 -0.00033 0.00308 -0.00208 0.00101 0.43847 D8 -0.02033 0.00006 -0.00069 -0.00446 -0.00515 -0.02548 D9 -1.60496 -0.00042 0.00306 -0.00202 0.00103 -1.60392 D10 0.04102 0.00002 0.00131 -0.00003 0.00128 0.04230 D11 -2.59078 -0.00007 0.00085 0.00028 0.00114 -2.58964 D12 2.62817 0.00015 -0.00160 -0.00145 -0.00305 2.62512 D13 -0.00362 0.00006 -0.00205 -0.00114 -0.00319 -0.00682 D14 0.01508 -0.00008 0.00168 0.00352 0.00519 0.02027 D15 1.56973 -0.00034 -0.00281 -0.00098 -0.00379 1.56593 D16 2.73259 -0.00009 -0.00123 0.00196 0.00074 2.73333 D17 -1.99595 -0.00036 -0.00572 -0.00253 -0.00825 -2.00419 D18 -0.00932 -0.00003 0.00158 -0.00170 -0.00013 -0.00945 D19 -2.76195 -0.00002 0.00166 -0.00122 0.00045 -2.76150 D20 1.82920 0.00013 0.00360 0.00199 0.00560 1.83480 D21 -0.04225 0.00027 0.00390 0.00202 0.00590 -0.03635 D22 -0.02190 0.00004 -0.00207 0.00216 0.00009 -0.02181 D23 2.93570 0.00009 -0.00085 0.00262 0.00177 2.93747 D24 2.74823 -0.00004 -0.00209 0.00017 -0.00192 2.74631 D25 -0.57735 0.00001 -0.00086 0.00062 -0.00024 -0.57759 D26 -2.94674 0.00000 0.00147 -0.00222 -0.00074 -2.94748 D27 -0.77847 -0.00009 0.00027 -0.00260 -0.00233 -0.78079 D28 1.22402 -0.00005 0.00118 -0.00269 -0.00151 1.22251 D29 0.54368 0.00011 0.00166 -0.00023 0.00142 0.54510 D30 2.71195 0.00002 0.00045 -0.00061 -0.00016 2.71179 D31 -1.56875 0.00006 0.00137 -0.00071 0.00066 -1.56809 D32 -2.96215 -0.00004 -0.00157 -0.00026 -0.00183 -2.96397 D33 -0.00459 -0.00013 -0.00033 -0.00130 -0.00163 -0.00623 D34 -0.00025 -0.00002 -0.00052 0.00014 -0.00039 -0.00064 D35 2.95730 -0.00011 0.00072 -0.00091 -0.00019 2.95711 D36 -2.95595 0.00010 0.00060 0.00011 0.00071 -2.95525 D37 0.59271 0.00001 0.00031 0.00139 0.00170 0.59442 D38 -0.00268 0.00003 0.00199 -0.00091 0.00108 -0.00160 D39 -2.73720 -0.00007 0.00170 0.00037 0.00207 -2.73512 D40 1.54195 0.00011 0.00131 -0.00192 -0.00061 1.54134 D41 -2.74163 0.00020 0.00290 -0.00153 0.00136 -2.74027 D42 -0.57177 0.00010 0.00056 -0.00093 -0.00037 -0.57214 D43 -1.21725 0.00003 0.00117 -0.00071 0.00045 -1.21680 D44 0.78236 0.00013 0.00275 -0.00033 0.00243 0.78478 D45 2.95222 0.00002 0.00041 0.00028 0.00069 2.95291 D46 0.73765 0.00067 -0.00402 -0.00114 -0.00516 0.73249 D47 2.76165 0.00046 -0.00330 -0.00174 -0.00504 2.75661 D48 -1.45446 0.00047 -0.00279 -0.00163 -0.00443 -1.45889 D49 0.01641 -0.00019 -0.00137 0.00033 -0.00104 0.01536 D50 -2.14571 -0.00014 -0.00038 0.00075 0.00038 -2.14533 D51 2.11041 -0.00015 -0.00145 0.00112 -0.00033 2.11008 D52 -2.07938 0.00007 -0.00202 0.00170 -0.00032 -2.07970 D53 2.04169 0.00012 -0.00102 0.00212 0.00110 2.04279 D54 0.01463 0.00011 -0.00209 0.00249 0.00039 0.01502 D55 2.17976 0.00008 -0.00319 0.00101 -0.00218 2.17758 D56 0.01764 0.00013 -0.00219 0.00143 -0.00076 0.01688 D57 -2.00942 0.00012 -0.00327 0.00180 -0.00147 -2.01089 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.013519 0.001800 NO RMS Displacement 0.003085 0.001200 NO Predicted change in Energy=-6.050117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226397 0.213158 -1.315104 2 6 0 -4.258341 -0.036903 -2.380952 3 6 0 -3.944569 1.315340 -2.387870 4 1 0 -1.285097 -0.002678 -1.838486 5 1 0 -4.802678 -0.665322 -3.059621 6 1 0 -4.180062 2.124853 -3.049916 7 1 0 -2.177044 0.206032 -0.218954 8 8 0 -2.700984 1.515934 -1.750838 9 8 0 -3.219241 -0.755791 -1.744866 10 6 0 -5.332051 2.322901 -1.021991 11 1 0 -4.947675 3.335545 -1.138943 12 6 0 -6.465488 1.910204 -1.688297 13 1 0 -7.022481 2.582448 -2.333374 14 6 0 -6.770274 0.524184 -1.696064 15 1 0 -7.556458 0.153618 -2.346045 16 6 0 -5.909061 -0.332682 -1.041494 17 1 0 -5.996070 -1.413309 -1.158798 18 6 0 -5.195674 0.106161 0.212212 19 1 0 -5.854001 -0.129664 1.075185 20 1 0 -4.280192 -0.500412 0.360214 21 6 0 -4.858366 1.609046 0.217263 22 1 0 -3.768850 1.763948 0.350573 23 1 0 -5.341531 2.095049 1.091765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308107 0.000000 3 C 2.306024 1.388186 0.000000 4 H 1.098435 3.022519 3.018574 0.000000 5 H 3.233000 1.073221 2.260669 3.782016 0.000000 6 H 3.237431 2.264250 1.071948 3.791408 2.858815 7 H 1.097284 3.010822 3.009802 1.860648 3.965173 8 O 1.453383 2.287729 1.411577 2.078125 3.299682 9 O 1.452342 1.414614 2.286731 2.077705 2.060106 10 C 3.765902 2.927166 2.192239 4.738440 3.655358 11 H 4.145562 3.659395 2.578229 5.004755 4.440378 12 C 4.581390 3.023656 2.682965 5.524322 3.358392 13 H 5.445441 3.808377 3.328975 6.312319 4.000371 14 C 4.570413 2.663400 3.014819 5.512262 2.673134 15 H 5.429174 3.303800 3.794350 6.293808 2.960263 16 C 3.732937 2.146279 2.896193 4.703737 2.325417 17 H 4.108559 2.531375 3.628334 4.964385 2.365755 18 C 3.340770 2.761080 3.128547 4.416992 3.384453 19 H 4.357811 3.807837 4.210311 5.420377 4.299863 20 H 2.744804 2.780164 3.310826 3.748682 3.463446 21 C 3.350211 3.133672 2.776330 4.426286 3.989212 22 H 2.749289 3.308156 2.780503 3.752596 4.312723 23 H 4.363323 4.216430 3.829792 5.426001 5.014380 6 7 8 9 10 6 H 0.000000 7 H 3.963370 0.000000 8 O 2.060596 2.082553 0.000000 9 O 3.305215 2.083192 2.330099 0.000000 10 C 2.340680 3.883307 2.846915 3.803269 0.000000 11 H 2.388895 4.279793 2.955168 4.482595 1.089436 12 C 2.668943 4.842926 3.785611 4.201053 1.378029 13 H 2.966846 5.796239 4.489113 5.094587 2.155144 14 C 3.332305 4.835373 4.188757 3.774990 2.399633 15 H 3.972563 5.784926 5.077972 4.472124 3.377409 16 C 3.614232 3.859370 3.769921 2.812274 2.717617 17 H 4.403727 4.253297 4.448434 2.913174 3.797223 18 C 3.968383 3.050902 3.473399 2.911941 2.540825 19 H 4.990128 3.912480 4.542676 3.909818 3.268891 20 H 4.304769 2.292975 3.319050 2.371118 3.314814 21 C 3.376479 3.057486 2.921710 3.482691 1.506558 22 H 3.444224 2.298980 2.370185 3.322954 2.154056 23 H 4.301560 3.911566 3.922786 4.547294 2.126022 11 12 13 14 15 11 H 0.000000 12 C 2.153403 0.000000 13 H 2.509709 1.085485 0.000000 14 C 3.396468 1.419156 2.169383 0.000000 15 H 4.288065 2.169894 2.486867 1.085303 0.000000 16 C 3.793369 2.399687 3.377372 1.379988 2.156909 17 H 4.863244 3.398008 4.289432 2.154513 2.509906 18 C 3.509422 2.911861 3.993649 2.509108 3.481413 19 H 4.210874 3.488812 4.509897 2.991135 3.831896 20 H 4.172238 3.844865 4.927433 3.388005 4.299478 21 C 2.197287 2.510916 3.483770 2.914298 3.996063 22 H 2.465402 3.383821 4.296467 3.838526 4.920456 23 H 2.582636 3.004362 3.846391 3.504413 4.526985 16 17 18 19 20 16 C 0.000000 17 H 1.090452 0.000000 18 C 1.507742 2.197519 0.000000 19 H 2.127106 2.580428 1.110734 0.000000 20 H 2.155490 2.466782 1.108125 1.767911 0.000000 21 C 2.541404 3.510348 1.540280 2.179548 2.191924 22 H 3.303667 4.163373 2.191627 2.908381 2.321398 23 H 3.281275 4.219246 2.179579 2.283035 2.897935 21 22 23 21 C 0.000000 22 H 1.108518 0.000000 23 H 1.111036 1.769836 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 -2.374322 -0.019404 0.344786 2 6 0 -0.633419 0.712848 -0.982023 3 6 0 -0.630708 -0.674954 -1.014556 4 1 0 -3.407172 -0.017781 -0.029083 5 1 0 -0.352517 1.462166 -1.697159 6 1 0 -0.319470 -1.396072 -1.744072 7 1 0 -2.260316 -0.043510 1.435865 8 8 0 -1.687692 -1.169087 -0.220095 9 8 0 -1.701626 1.160427 -0.169778 10 6 0 1.136083 -1.358600 0.088615 11 1 0 0.977655 -2.430425 -0.025234 12 6 0 2.034711 -0.683099 -0.708335 13 1 0 2.626928 -1.196643 -1.459221 14 6 0 2.013526 0.735743 -0.687310 15 1 0 2.589825 1.289660 -1.421434 16 6 0 1.088112 1.358345 0.125305 17 1 0 0.910042 2.431721 0.052900 18 6 0 0.687178 0.744042 1.442562 19 1 0 1.396020 1.110238 2.215332 20 1 0 -0.309264 1.119696 1.749042 21 6 0 0.703080 -0.795951 1.417393 22 1 0 -0.290885 -1.200989 1.694504 23 1 0 1.408250 -1.172612 2.188925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9028705 1.0963171 1.0197489 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3675334558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003947 -0.000471 -0.000799 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.599536185979E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000142071 0.000009840 0.000165364 2 6 0.009354955 0.001245522 -0.007376638 3 6 0.007309204 -0.004669360 -0.006793792 4 1 -0.000032746 -0.000000368 0.000026580 5 1 -0.000018147 0.000073573 -0.000150252 6 1 -0.000100029 -0.000049593 0.000035481 7 1 -0.000094142 -0.000032068 0.000038897 8 8 -0.000240416 -0.000055061 -0.000280026 9 8 -0.000092445 0.000087304 -0.000201828 10 6 -0.006804229 0.004803852 0.006975561 11 1 -0.000033343 0.000180184 0.000009248 12 6 -0.000146712 -0.000112260 0.000017570 13 1 0.000076446 0.000040873 -0.000088361 14 6 -0.000186050 0.000165339 -0.000181205 15 1 0.000063164 -0.000028196 0.000044234 16 6 -0.009199375 -0.001696438 0.007739085 17 1 -0.000042414 -0.000066823 -0.000009760 18 6 -0.000197987 -0.000044807 0.000196557 19 1 -0.000001875 0.000047092 -0.000119258 20 1 0.000216038 -0.000028473 -0.000021997 21 6 -0.000248096 0.000240966 0.000075198 22 1 0.000089197 0.000000355 0.000031578 23 1 0.000186930 -0.000111454 -0.000132235 ------------------------------------------------------------------- Cartesian Forces: Max 0.009354955 RMS 0.002774445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011416702 RMS 0.001450394 Search for a local minimum. Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -9.48D-06 DEPred=-6.05D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 4.0448D+00 8.0219D-02 Trust test= 1.57D+00 RLast= 2.67D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00314 0.00645 0.01060 0.01353 0.01621 Eigenvalues --- 0.01890 0.02059 0.02270 0.02368 0.02687 Eigenvalues --- 0.02790 0.03169 0.03759 0.04032 0.05261 Eigenvalues --- 0.05503 0.05741 0.06989 0.07933 0.08261 Eigenvalues --- 0.09107 0.09617 0.10083 0.11077 0.11274 Eigenvalues --- 0.12276 0.14024 0.14285 0.14804 0.15243 Eigenvalues --- 0.15694 0.15858 0.19639 0.20344 0.21349 Eigenvalues --- 0.22467 0.24563 0.29414 0.31235 0.31974 Eigenvalues --- 0.32012 0.32696 0.32823 0.33175 0.33847 Eigenvalues --- 0.34156 0.34941 0.35137 0.35150 0.35315 Eigenvalues --- 0.35746 0.36396 0.36875 0.37531 0.37905 Eigenvalues --- 0.43137 0.46552 0.49991 0.52327 0.59083 Eigenvalues --- 0.646621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.84413414D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73150 -0.67691 -0.26930 0.19014 0.02458 Iteration 1 RMS(Cart)= 0.00266982 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07574 -0.00004 0.00008 -0.00016 -0.00009 2.07565 R2 2.07357 0.00003 -0.00021 0.00021 0.00000 2.07356 R3 2.74650 0.00010 0.00000 0.00031 0.00030 2.74680 R4 2.74453 0.00007 0.00028 -0.00002 0.00026 2.74479 R5 2.62329 0.00023 0.00103 0.00008 0.00111 2.62440 R6 2.02809 0.00006 0.00021 0.00005 0.00026 2.02835 R7 2.67323 -0.00020 -0.00077 0.00002 -0.00075 2.67248 R8 4.05588 0.01142 0.00000 0.00000 0.00000 4.05588 R9 2.02569 -0.00004 -0.00065 0.00022 -0.00043 2.02526 R10 2.66749 -0.00030 -0.00061 -0.00016 -0.00077 2.66673 R11 4.14273 0.01106 0.00000 0.00000 0.00000 4.14273 R12 4.48076 0.00065 0.00510 0.00680 0.01190 4.49266 R13 2.05874 0.00015 0.00015 0.00028 0.00043 2.05916 R14 2.60410 0.00019 0.00054 0.00006 0.00061 2.60470 R15 2.84698 -0.00006 -0.00040 0.00004 -0.00035 2.84663 R16 2.05127 0.00004 -0.00005 0.00014 0.00009 2.05136 R17 2.68182 -0.00003 -0.00084 0.00034 -0.00051 2.68131 R18 2.05092 -0.00006 -0.00017 -0.00001 -0.00018 2.05074 R19 2.60780 0.00012 0.00053 0.00021 0.00074 2.60854 R20 2.06066 0.00007 -0.00010 0.00019 0.00008 2.06074 R21 2.84922 -0.00013 -0.00016 0.00035 0.00019 2.84941 R22 2.09898 -0.00010 -0.00011 -0.00008 -0.00019 2.09880 R23 2.09405 0.00043 -0.00066 0.00045 -0.00022 2.09384 R24 2.91071 0.00002 0.00058 -0.00012 0.00046 2.91117 R25 2.09480 0.00009 0.00027 0.00015 0.00042 2.09521 R26 2.09955 -0.00023 -0.00059 -0.00022 -0.00081 2.09874 A1 2.02213 0.00004 0.00036 0.00022 0.00058 2.02271 A2 1.88926 -0.00011 -0.00007 0.00014 0.00006 1.88932 A3 1.88992 0.00003 -0.00041 -0.00005 -0.00045 1.88947 A4 1.89653 0.00013 -0.00030 0.00045 0.00015 1.89668 A5 1.89866 -0.00011 0.00032 -0.00043 -0.00011 1.89855 A6 1.86093 0.00002 0.00009 -0.00038 -0.00030 1.86063 A7 2.32112 -0.00011 -0.00272 -0.00007 -0.00278 2.31833 A8 1.90841 0.00011 -0.00001 0.00014 0.00012 1.90853 A9 1.93836 0.00005 0.00095 -0.00006 0.00088 1.93924 A10 2.33097 -0.00004 -0.00117 0.00016 -0.00101 2.32996 A11 1.91273 -0.00006 -0.00008 -0.00031 -0.00038 1.91234 A12 1.94437 0.00011 0.00138 -0.00004 0.00133 1.94571 A13 1.87088 0.00004 -0.00002 0.00036 0.00033 1.87121 A14 1.87147 -0.00010 -0.00008 0.00008 0.00000 1.87147 A15 1.54211 -0.00034 -0.00355 -0.00283 -0.00637 1.53574 A16 1.58660 0.00062 -0.00134 -0.00056 -0.00189 1.58470 A17 2.11375 -0.00009 -0.00105 -0.00003 -0.00108 2.11266 A18 2.00182 0.00002 0.00025 -0.00010 0.00015 2.00197 A19 2.11115 0.00005 0.00034 0.00044 0.00078 2.11192 A20 2.12225 -0.00008 -0.00089 -0.00009 -0.00098 2.12127 A21 2.06211 0.00005 0.00018 -0.00010 0.00008 2.06219 A22 2.08448 0.00003 0.00085 -0.00018 0.00067 2.08515 A23 2.08555 0.00012 0.00091 0.00004 0.00095 2.08650 A24 2.05986 -0.00014 -0.00020 -0.00020 -0.00040 2.05946 A25 2.12250 0.00000 -0.00059 0.00007 -0.00052 2.12198 A26 2.11123 -0.00002 -0.00041 0.00008 -0.00033 2.11090 A27 2.10478 0.00007 -0.00019 0.00010 -0.00009 2.10469 A28 1.99944 -0.00001 0.00028 0.00000 0.00028 1.99972 A29 1.87948 -0.00031 -0.00076 0.00029 -0.00046 1.87902 A30 1.92051 0.00033 -0.00052 0.00051 -0.00002 1.92049 A31 1.97179 0.00013 0.00021 -0.00012 0.00009 1.97188 A32 1.84385 0.00001 0.00196 -0.00024 0.00171 1.84556 A33 1.91177 0.00013 -0.00002 0.00008 0.00006 1.91184 A34 1.93129 -0.00030 -0.00074 -0.00051 -0.00125 1.93005 A35 1.88603 0.00199 0.00049 -0.00161 -0.00111 1.88492 A36 1.97227 -0.00014 -0.00049 0.00000 -0.00049 1.97178 A37 1.91956 0.00008 -0.00021 0.00004 -0.00018 1.91938 A38 1.87911 0.00006 0.00064 0.00052 0.00116 1.88027 A39 1.93048 -0.00001 -0.00041 -0.00010 -0.00052 1.92996 A40 1.91151 0.00006 0.00042 0.00000 0.00041 1.91192 A41 1.84589 -0.00005 0.00014 -0.00046 -0.00032 1.84557 D1 2.05141 -0.00006 0.00264 0.00320 0.00583 2.05724 D2 -2.02234 0.00000 0.00284 0.00386 0.00670 -2.01564 D3 0.02146 -0.00005 0.00310 0.00338 0.00648 0.02794 D4 -2.05498 0.00019 -0.00349 -0.00371 -0.00720 -2.06218 D5 2.64976 -0.00036 -0.00100 -0.00224 -0.00324 2.64651 D6 2.01691 0.00019 -0.00388 -0.00367 -0.00755 2.00936 D7 0.43847 -0.00036 -0.00139 -0.00220 -0.00359 0.43488 D8 -0.02548 0.00008 -0.00374 -0.00377 -0.00751 -0.03298 D9 -1.60392 -0.00047 -0.00124 -0.00230 -0.00355 -1.60747 D10 0.04230 -0.00002 0.00322 -0.00122 0.00199 0.04429 D11 -2.58964 -0.00007 0.00241 -0.00070 0.00171 -2.58793 D12 2.62512 0.00011 -0.00028 -0.00119 -0.00146 2.62366 D13 -0.00682 0.00005 -0.00108 -0.00067 -0.00175 -0.00857 D14 0.02027 -0.00008 0.00302 0.00280 0.00582 0.02610 D15 1.56593 -0.00025 -0.00111 -0.00034 -0.00144 1.56450 D16 2.73333 -0.00005 -0.00085 0.00280 0.00195 2.73528 D17 -2.00419 -0.00022 -0.00497 -0.00033 -0.00531 -2.00951 D18 -0.00945 0.00000 -0.00131 -0.00174 -0.00305 -0.01250 D19 -2.76150 -0.00001 -0.00122 -0.00142 -0.00265 -2.76415 D20 1.83480 0.00024 0.00164 0.00063 0.00225 1.83705 D21 -0.03635 0.00035 0.00166 0.00055 0.00223 -0.03412 D22 -0.02181 0.00006 0.00078 0.00139 0.00217 -0.01964 D23 2.93747 0.00006 0.00175 -0.00095 0.00080 2.93827 D24 2.74631 0.00002 -0.00062 0.00233 0.00171 2.74802 D25 -0.57759 0.00002 0.00035 -0.00001 0.00034 -0.57725 D26 -2.94748 0.00002 -0.00187 -0.00048 -0.00235 -2.94984 D27 -0.78079 -0.00003 -0.00293 -0.00059 -0.00352 -0.78432 D28 1.22251 -0.00001 -0.00253 -0.00084 -0.00336 1.21915 D29 0.54510 0.00008 -0.00028 -0.00137 -0.00165 0.54344 D30 2.71179 0.00003 -0.00135 -0.00148 -0.00283 2.70896 D31 -1.56809 0.00005 -0.00094 -0.00172 -0.00266 -1.57076 D32 -2.96397 -0.00001 -0.00143 0.00139 -0.00004 -2.96401 D33 -0.00623 -0.00007 -0.00075 0.00080 0.00006 -0.00617 D34 -0.00064 -0.00002 -0.00067 -0.00089 -0.00156 -0.00219 D35 2.95711 -0.00008 0.00001 -0.00147 -0.00146 2.95565 D36 -2.95525 0.00006 -0.00013 0.00028 0.00014 -2.95510 D37 0.59442 -0.00003 0.00071 -0.00025 0.00045 0.59487 D38 -0.00160 0.00001 0.00073 -0.00033 0.00040 -0.00120 D39 -2.73512 -0.00008 0.00157 -0.00086 0.00072 -2.73441 D40 1.54134 0.00012 -0.00097 -0.00098 -0.00196 1.53938 D41 -2.74027 0.00014 0.00065 -0.00085 -0.00019 -2.74046 D42 -0.57214 0.00010 -0.00056 -0.00122 -0.00178 -0.57391 D43 -1.21680 0.00004 -0.00004 -0.00150 -0.00154 -1.21833 D44 0.78478 0.00006 0.00159 -0.00136 0.00023 0.78501 D45 2.95291 0.00002 0.00038 -0.00173 -0.00135 2.95156 D46 0.73249 0.00071 -0.00175 -0.00040 -0.00216 0.73033 D47 2.75661 0.00051 -0.00184 0.00006 -0.00178 2.75483 D48 -1.45889 0.00052 -0.00111 -0.00025 -0.00136 -1.46025 D49 0.01536 -0.00016 0.00033 0.00185 0.00219 0.01755 D50 -2.14533 -0.00016 0.00129 0.00188 0.00318 -2.14216 D51 2.11008 -0.00013 0.00112 0.00251 0.00362 2.11371 D52 -2.07970 0.00007 0.00117 0.00150 0.00267 -2.07703 D53 2.04279 0.00007 0.00213 0.00153 0.00366 2.04645 D54 0.01502 0.00009 0.00196 0.00215 0.00411 0.01913 D55 2.17758 0.00015 -0.00077 0.00204 0.00127 2.17885 D56 0.01688 0.00015 0.00019 0.00207 0.00226 0.01914 D57 -2.01089 0.00017 0.00002 0.00269 0.00271 -2.00818 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.015700 0.001800 NO RMS Displacement 0.002673 0.001200 NO Predicted change in Energy=-3.585465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228393 0.212144 -1.314160 2 6 0 -4.258850 -0.036718 -2.382671 3 6 0 -3.944834 1.316078 -2.388081 4 1 0 -1.284452 -0.003253 -1.832848 5 1 0 -4.803087 -0.662228 -3.064318 6 1 0 -4.181370 2.125641 -3.049325 7 1 0 -2.185352 0.204023 -0.217751 8 8 0 -2.701150 1.515170 -1.751670 9 8 0 -3.218714 -0.756696 -1.750404 10 6 0 -5.332293 2.322732 -1.021510 11 1 0 -4.949751 3.336290 -1.138676 12 6 0 -6.465705 1.909220 -1.688017 13 1 0 -7.021695 2.581546 -2.333955 14 6 0 -6.769682 0.523297 -1.695801 15 1 0 -7.555411 0.151388 -2.345407 16 6 0 -5.907526 -0.332910 -1.040789 17 1 0 -5.993774 -1.413633 -1.158185 18 6 0 -5.195079 0.106783 0.213277 19 1 0 -5.854642 -0.128086 1.075438 20 1 0 -4.279169 -0.498828 0.361714 21 6 0 -4.857158 1.609784 0.217484 22 1 0 -3.767002 1.763758 0.348462 23 1 0 -5.337498 2.096157 1.092792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307900 0.000000 3 C 2.306110 1.388773 0.000000 4 H 1.098389 3.024974 3.021018 0.000000 5 H 3.233671 1.073359 2.259997 3.785704 0.000000 6 H 3.238269 2.264117 1.071721 3.795279 2.856391 7 H 1.097283 3.007362 3.007121 1.860946 3.963063 8 O 1.453544 2.287563 1.411172 2.078276 3.298824 9 O 1.452479 1.414218 2.286979 2.077460 2.060469 10 C 3.764893 2.927805 2.192239 4.738512 3.655558 11 H 4.146911 3.660881 2.579172 5.006880 4.440467 12 C 4.579809 3.023149 2.682666 5.524845 3.357208 13 H 5.443326 3.806704 3.327374 6.312548 3.997214 14 C 4.567907 2.662647 3.014551 5.512149 2.673164 15 H 5.426258 3.302134 3.794020 6.293771 2.958731 16 C 3.729321 2.146278 2.895948 4.702004 2.328713 17 H 4.104336 2.530854 3.627963 4.962062 2.369744 18 C 3.338470 2.763342 3.129307 4.414944 3.389345 19 H 4.356101 3.809648 4.210574 5.418519 4.304492 20 H 2.742210 2.783093 3.311651 3.745668 3.469709 21 C 3.348094 3.135243 2.776250 4.423797 3.991889 22 H 2.745748 3.307978 2.778616 3.747465 4.313461 23 H 4.359983 4.217995 3.829427 5.421630 5.017554 6 7 8 9 10 6 H 0.000000 7 H 3.961630 0.000000 8 O 2.060978 2.082802 0.000000 9 O 3.304809 2.083228 2.330074 0.000000 10 C 2.339979 3.877911 2.847491 3.805440 0.000000 11 H 2.388862 4.277979 2.957777 4.485892 1.089663 12 C 2.667993 4.836404 3.785657 4.201661 1.378349 13 H 2.964296 5.789745 4.488131 5.093825 2.154896 14 C 3.331500 4.827282 4.188065 3.775015 2.399733 15 H 3.972068 5.776437 5.077033 4.470524 3.377823 16 C 3.613627 3.849710 3.768501 2.812981 2.717296 17 H 4.403144 4.243266 4.446514 2.912602 3.796927 18 C 3.968370 3.041989 3.473363 2.916788 2.540464 19 H 4.989268 3.904654 4.542834 3.915182 3.267499 20 H 4.304949 2.283386 3.318543 2.377415 3.314148 21 C 3.375624 3.050269 2.921453 3.486733 1.506371 22 H 3.442036 2.292376 2.368204 3.325439 2.153929 23 H 4.300539 3.903040 3.921586 4.551020 2.126414 11 12 13 14 15 11 H 0.000000 12 C 2.153234 0.000000 13 H 2.508242 1.085533 0.000000 14 C 3.396390 1.418889 2.169594 0.000000 15 H 4.288270 2.170160 2.488102 1.085207 0.000000 16 C 3.793407 2.399503 3.377529 1.380378 2.156872 17 H 4.863345 3.397763 4.289582 2.154707 2.509481 18 C 3.509654 2.911733 3.993666 2.509470 3.481382 19 H 4.209872 3.487219 4.508667 2.990212 3.830523 20 H 4.172407 3.844611 4.927148 3.388327 4.299424 21 C 2.197399 2.511577 3.484162 2.915281 3.996986 22 H 2.466441 3.383992 4.296180 3.838469 4.920235 23 H 2.582193 3.006775 3.848989 3.507320 4.530174 16 17 18 19 20 16 C 0.000000 17 H 1.090497 0.000000 18 C 1.507844 2.197837 0.000000 19 H 2.126774 2.580904 1.110635 0.000000 20 H 2.155479 2.467150 1.108011 1.768888 0.000000 21 C 2.541768 3.510757 1.540526 2.179736 2.191146 22 H 3.302708 4.162249 2.191631 2.909606 2.319868 23 H 3.282906 4.220927 2.179780 2.283637 2.896288 21 22 23 21 C 0.000000 22 H 1.108740 0.000000 23 H 1.110608 1.769456 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 -2.372047 -0.021105 0.347521 2 6 0 -0.634129 0.716288 -0.979994 3 6 0 -0.630444 -0.671993 -1.016778 4 1 0 -3.406909 -0.019737 -0.020605 5 1 0 -0.354103 1.465951 -1.695319 6 1 0 -0.318143 -1.389712 -1.748852 7 1 0 -2.251347 -0.047223 1.437832 8 8 0 -1.687067 -1.168632 -0.224122 9 8 0 -1.703846 1.160723 -0.168701 10 6 0 1.137456 -1.358210 0.083016 11 1 0 0.981565 -2.430113 -0.035673 12 6 0 2.034838 -0.678054 -0.711930 13 1 0 2.625760 -1.188402 -1.466077 14 6 0 2.012009 0.740394 -0.684928 15 1 0 2.586736 1.298903 -1.416659 16 6 0 1.086097 1.358169 0.131457 17 1 0 0.906525 2.431639 0.063644 18 6 0 0.687659 0.737549 1.446627 19 1 0 1.398113 1.100371 2.219364 20 1 0 -0.308928 1.110251 1.755814 21 6 0 0.703829 -0.802554 1.414319 22 1 0 -0.290852 -1.208564 1.688306 23 1 0 1.407284 -1.182988 2.184950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9018751 1.0963482 1.0200833 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3643961175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002003 -0.000178 -0.000319 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.600023565380E-02 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.000062715 -0.000022325 -0.000013499 2 6 0.009102535 0.001619773 -0.007455077 3 6 0.007033440 -0.005034321 -0.006648839 4 1 -0.000033191 0.000028207 0.000038437 5 1 -0.000014718 0.000005620 -0.000002353 6 1 -0.000022220 0.000045649 -0.000024290 7 1 -0.000051110 -0.000013063 0.000046160 8 8 -0.000047643 0.000010890 -0.000151525 9 8 -0.000069686 0.000060062 -0.000015830 10 6 -0.006867505 0.004877573 0.006775963 11 1 -0.000011681 0.000070522 0.000028291 12 6 0.000042460 -0.000052159 0.000054771 13 1 0.000001279 -0.000001535 -0.000036989 14 6 -0.000017732 0.000023150 -0.000001515 15 1 0.000030910 0.000010409 0.000013439 16 6 -0.009103740 -0.001596702 0.007446674 17 1 -0.000027794 -0.000031782 0.000020977 18 6 -0.000159562 0.000094173 -0.000002356 19 1 0.000048030 0.000017438 -0.000064928 20 1 0.000163340 -0.000139172 0.000043940 21 6 -0.000141854 0.000038091 -0.000052297 22 1 0.000015605 0.000031347 0.000035915 23 1 0.000068124 -0.000041844 -0.000035069 ------------------------------------------------------------------- Cartesian Forces: Max 0.009103740 RMS 0.002739987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011152592 RMS 0.001424275 Search for a local minimum. Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -4.87D-06 DEPred=-3.59D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 4.0448D+00 8.5193D-02 Trust test= 1.36D+00 RLast= 2.84D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00325 0.00558 0.00890 0.01295 0.01634 Eigenvalues --- 0.01926 0.02060 0.02290 0.02374 0.02628 Eigenvalues --- 0.02828 0.03270 0.03824 0.04067 0.05179 Eigenvalues --- 0.05568 0.05726 0.06973 0.07930 0.08259 Eigenvalues --- 0.08999 0.09617 0.10122 0.11050 0.11429 Eigenvalues --- 0.12252 0.13988 0.14689 0.14839 0.15303 Eigenvalues --- 0.15682 0.15778 0.19657 0.20328 0.21078 Eigenvalues --- 0.22533 0.24231 0.29468 0.31181 0.31981 Eigenvalues --- 0.32343 0.32659 0.32698 0.33131 0.33285 Eigenvalues --- 0.34115 0.34888 0.35080 0.35144 0.35159 Eigenvalues --- 0.35449 0.36010 0.37370 0.37537 0.37763 Eigenvalues --- 0.42373 0.46844 0.51286 0.52403 0.59003 Eigenvalues --- 0.658721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.29626230D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19263 -0.07478 -0.28382 0.10653 0.05945 Iteration 1 RMS(Cart)= 0.00116974 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07565 -0.00005 -0.00007 -0.00013 -0.00020 2.07545 R2 2.07356 0.00004 0.00004 0.00011 0.00015 2.07371 R3 2.74680 0.00000 0.00013 -0.00005 0.00007 2.74687 R4 2.74479 0.00005 0.00007 0.00003 0.00010 2.74489 R5 2.62440 0.00003 0.00032 -0.00006 0.00026 2.62466 R6 2.02835 0.00001 0.00009 -0.00002 0.00006 2.02842 R7 2.67248 -0.00009 -0.00031 0.00002 -0.00029 2.67219 R8 4.05588 0.01115 0.00000 0.00000 0.00000 4.05588 R9 2.02526 0.00005 -0.00012 0.00018 0.00007 2.02532 R10 2.66673 -0.00016 -0.00035 -0.00007 -0.00041 2.66632 R11 4.14273 0.01095 0.00000 0.00000 0.00000 4.14273 R12 4.49266 0.00057 -0.00066 0.00298 0.00232 4.49498 R13 2.05916 0.00006 0.00021 0.00004 0.00026 2.05942 R14 2.60470 0.00002 0.00012 -0.00011 0.00000 2.60471 R15 2.84663 -0.00004 -0.00020 -0.00004 -0.00024 2.84639 R16 2.05136 0.00002 0.00005 0.00003 0.00008 2.05144 R17 2.68131 -0.00005 -0.00020 -0.00002 -0.00022 2.68110 R18 2.05074 -0.00003 -0.00011 -0.00003 -0.00013 2.05061 R19 2.60854 -0.00008 0.00015 -0.00011 0.00004 2.60858 R20 2.06074 0.00003 0.00007 0.00003 0.00010 2.06084 R21 2.84941 -0.00015 -0.00006 -0.00005 -0.00011 2.84930 R22 2.09880 -0.00008 -0.00015 -0.00011 -0.00026 2.09854 R23 2.09384 0.00044 0.00022 0.00024 0.00046 2.09430 R24 2.91117 -0.00005 0.00014 -0.00004 0.00010 2.91128 R25 2.09521 0.00002 0.00016 0.00002 0.00018 2.09539 R26 2.09874 -0.00008 -0.00039 0.00002 -0.00037 2.09838 A1 2.02271 0.00002 0.00025 0.00005 0.00030 2.02301 A2 1.88932 -0.00013 -0.00004 -0.00011 -0.00014 1.88918 A3 1.88947 0.00005 0.00006 0.00017 0.00023 1.88969 A4 1.89668 0.00008 0.00008 -0.00005 0.00004 1.89672 A5 1.89855 -0.00009 -0.00024 -0.00012 -0.00036 1.89819 A6 1.86063 0.00008 -0.00013 0.00005 -0.00009 1.86055 A7 2.31833 0.00001 -0.00086 0.00030 -0.00056 2.31777 A8 1.90853 0.00007 -0.00006 -0.00011 -0.00017 1.90837 A9 1.93924 -0.00003 0.00053 -0.00011 0.00042 1.93965 A10 2.32996 0.00000 -0.00038 0.00004 -0.00033 2.32963 A11 1.91234 0.00002 -0.00001 0.00017 0.00016 1.91250 A12 1.94571 -0.00001 0.00043 -0.00036 0.00007 1.94578 A13 1.87121 -0.00004 0.00005 -0.00014 -0.00009 1.87112 A14 1.87147 -0.00012 0.00008 -0.00004 0.00005 1.87151 A15 1.53574 -0.00021 -0.00017 -0.00131 -0.00148 1.53426 A16 1.58470 0.00057 0.00038 -0.00020 0.00019 1.58489 A17 2.11266 -0.00001 -0.00045 0.00009 -0.00036 2.11230 A18 2.00197 0.00002 -0.00001 -0.00009 -0.00010 2.00187 A19 2.11192 -0.00003 0.00026 -0.00014 0.00012 2.11204 A20 2.12127 -0.00002 -0.00032 0.00018 -0.00014 2.12113 A21 2.06219 0.00007 0.00005 0.00009 0.00014 2.06233 A22 2.08515 -0.00004 0.00019 -0.00020 0.00000 2.08514 A23 2.08650 0.00004 0.00030 -0.00013 0.00017 2.08667 A24 2.05946 -0.00007 -0.00016 0.00007 -0.00008 2.05938 A25 2.12198 0.00003 -0.00018 0.00009 -0.00009 2.12189 A26 2.11090 0.00001 -0.00017 -0.00001 -0.00018 2.11072 A27 2.10469 0.00003 0.00014 -0.00014 0.00000 2.10470 A28 1.99972 -0.00002 0.00005 -0.00014 -0.00009 1.99963 A29 1.87902 -0.00030 -0.00021 -0.00007 -0.00028 1.87873 A30 1.92049 0.00030 0.00002 0.00003 0.00005 1.92054 A31 1.97188 0.00010 -0.00002 0.00002 0.00000 1.97188 A32 1.84556 -0.00007 0.00060 -0.00050 0.00010 1.84566 A33 1.91184 0.00012 -0.00009 -0.00008 -0.00017 1.91166 A34 1.93005 -0.00017 -0.00025 0.00054 0.00030 1.93034 A35 1.88492 0.00190 -0.00018 -0.00085 -0.00103 1.88390 A36 1.97178 -0.00008 -0.00012 0.00011 -0.00001 1.97177 A37 1.91938 0.00005 -0.00007 0.00009 0.00001 1.91939 A38 1.88027 0.00002 0.00051 -0.00004 0.00047 1.88074 A39 1.92996 0.00001 -0.00015 0.00025 0.00010 1.93006 A40 1.91192 0.00005 0.00014 -0.00017 -0.00004 1.91188 A41 1.84557 -0.00004 -0.00029 -0.00028 -0.00057 1.84500 D1 2.05724 -0.00004 0.00203 0.00183 0.00386 2.06110 D2 -2.01564 -0.00005 0.00236 0.00180 0.00416 -2.01148 D3 0.02794 -0.00007 0.00205 0.00166 0.00372 0.03166 D4 -2.06218 0.00020 -0.00152 -0.00174 -0.00325 -2.06544 D5 2.64651 -0.00034 -0.00186 -0.00113 -0.00299 2.64353 D6 2.00936 0.00020 -0.00170 -0.00183 -0.00354 2.00583 D7 0.43488 -0.00034 -0.00205 -0.00122 -0.00327 0.43160 D8 -0.03298 0.00011 -0.00160 -0.00175 -0.00335 -0.03634 D9 -1.60747 -0.00043 -0.00195 -0.00114 -0.00309 -1.61056 D10 0.04429 -0.00004 0.00167 -0.00072 0.00095 0.04525 D11 -2.58793 -0.00005 0.00140 -0.00024 0.00115 -2.58678 D12 2.62366 0.00007 0.00104 -0.00061 0.00043 2.62408 D13 -0.00857 0.00007 0.00077 -0.00014 0.00063 -0.00794 D14 0.02610 -0.00011 0.00055 0.00119 0.00174 0.02784 D15 1.56450 -0.00016 0.00049 -0.00024 0.00026 1.56475 D16 2.73528 -0.00002 -0.00037 0.00141 0.00104 2.73632 D17 -2.00951 -0.00007 -0.00043 -0.00002 -0.00045 -2.00995 D18 -0.01250 0.00000 -0.00177 -0.00097 -0.00274 -0.01524 D19 -2.76415 0.00000 -0.00175 -0.00070 -0.00245 -2.76660 D20 1.83705 0.00037 0.00003 -0.00004 -0.00003 1.83702 D21 -0.03412 0.00051 -0.00009 0.00000 -0.00007 -0.03419 D22 -0.01964 0.00004 0.00138 0.00027 0.00165 -0.01799 D23 2.93827 0.00008 0.00093 0.00074 0.00166 2.93994 D24 2.74802 -0.00002 0.00071 -0.00018 0.00053 2.74855 D25 -0.57725 0.00002 0.00026 0.00029 0.00055 -0.57671 D26 -2.94984 0.00002 -0.00107 -0.00046 -0.00153 -2.95137 D27 -0.78432 0.00001 -0.00141 0.00002 -0.00139 -0.78571 D28 1.21915 0.00000 -0.00151 -0.00029 -0.00180 1.21735 D29 0.54344 0.00008 -0.00035 -0.00007 -0.00042 0.54302 D30 2.70896 0.00007 -0.00069 0.00041 -0.00029 2.70868 D31 -1.57076 0.00006 -0.00079 0.00010 -0.00069 -1.57145 D32 -2.96401 -0.00003 0.00011 -0.00055 -0.00045 -2.96446 D33 -0.00617 -0.00006 -0.00013 -0.00033 -0.00045 -0.00662 D34 -0.00219 0.00001 -0.00039 -0.00006 -0.00045 -0.00264 D35 2.95565 -0.00003 -0.00062 0.00017 -0.00045 2.95520 D36 -2.95510 0.00003 0.00009 -0.00067 -0.00058 -2.95569 D37 0.59487 -0.00001 0.00002 0.00020 0.00021 0.59508 D38 -0.00120 0.00000 -0.00010 -0.00046 -0.00056 -0.00175 D39 -2.73441 -0.00005 -0.00016 0.00040 0.00024 -2.73417 D40 1.53938 0.00012 -0.00040 -0.00010 -0.00050 1.53888 D41 -2.74046 0.00003 0.00020 -0.00071 -0.00051 -2.74098 D42 -0.57391 0.00010 -0.00012 0.00003 -0.00009 -0.57401 D43 -1.21833 0.00007 -0.00041 0.00068 0.00027 -1.21806 D44 0.78501 -0.00002 0.00019 0.00007 0.00026 0.78527 D45 2.95156 0.00005 -0.00014 0.00082 0.00068 2.95224 D46 0.73033 0.00077 0.00006 0.00023 0.00028 0.73062 D47 2.75483 0.00053 0.00014 -0.00011 0.00003 2.75486 D48 -1.46025 0.00055 0.00025 -0.00021 0.00004 -1.46021 D49 0.01755 -0.00016 0.00024 -0.00008 0.00016 0.01771 D50 -2.14216 -0.00017 0.00055 -0.00047 0.00008 -2.14208 D51 2.11371 -0.00016 0.00090 -0.00017 0.00073 2.11444 D52 -2.07703 0.00006 0.00059 0.00005 0.00064 -2.07639 D53 2.04645 0.00005 0.00089 -0.00034 0.00056 2.04700 D54 0.01913 0.00006 0.00125 -0.00004 0.00121 0.02034 D55 2.17885 0.00017 0.00006 0.00039 0.00045 2.17930 D56 0.01914 0.00016 0.00036 0.00000 0.00036 0.01951 D57 -2.00818 0.00017 0.00072 0.00029 0.00102 -2.00716 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007706 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-7.618607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229257 0.212218 -1.313849 2 6 0 -4.259196 -0.036340 -2.383327 3 6 0 -3.944662 1.316477 -2.388626 4 1 0 -1.284111 -0.003799 -1.829852 5 1 0 -4.803800 -0.661135 -3.065389 6 1 0 -4.181737 2.126134 -3.049618 7 1 0 -2.189430 0.204862 -0.217236 8 8 0 -2.700375 1.515082 -1.753728 9 8 0 -3.218968 -0.756547 -1.751822 10 6 0 -5.331976 2.322503 -1.021445 11 1 0 -4.950542 3.336703 -1.137921 12 6 0 -6.465232 1.908760 -1.688077 13 1 0 -7.021015 2.581008 -2.334345 14 6 0 -6.769331 0.522979 -1.695591 15 1 0 -7.555141 0.150905 -2.344885 16 6 0 -5.907055 -0.333142 -1.040576 17 1 0 -5.993866 -1.413931 -1.157447 18 6 0 -5.194571 0.106655 0.213364 19 1 0 -5.854414 -0.127814 1.075244 20 1 0 -4.278680 -0.499350 0.362130 21 6 0 -4.856624 1.609708 0.217399 22 1 0 -3.766374 1.763810 0.348239 23 1 0 -5.336229 2.095913 1.092958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307859 0.000000 3 C 2.305894 1.388911 0.000000 4 H 1.098282 3.026305 3.022233 0.000000 5 H 3.234024 1.073392 2.259884 3.787724 0.000000 6 H 3.238541 2.264119 1.071755 3.797457 2.855884 7 H 1.097361 3.005671 3.005239 1.861094 3.961926 8 O 1.453581 2.287625 1.410954 2.078123 3.298601 9 O 1.452534 1.414062 2.286828 2.077592 2.060644 10 C 3.763730 2.927408 2.192238 4.738186 3.654965 11 H 4.147138 3.661477 2.580188 5.008038 4.440650 12 C 4.578405 3.022149 2.682320 5.524672 3.355846 13 H 5.441831 3.805333 3.326550 6.312512 3.995242 14 C 4.566680 2.662066 3.014745 5.512092 2.672411 15 H 5.425111 3.301484 3.794210 6.294045 2.957771 16 C 3.728042 2.146279 2.896457 4.701386 2.329081 17 H 4.103791 2.531723 3.629072 4.962095 2.371329 18 C 3.337156 2.763725 3.129902 4.413459 3.390047 19 H 4.354900 3.809830 4.210882 5.416884 4.305004 20 H 2.741418 2.784294 3.312922 3.744035 3.471284 21 C 3.346753 3.135310 2.776513 4.422385 3.992019 22 H 2.744576 3.308302 2.778906 3.745683 4.313868 23 H 4.358245 4.217945 3.829543 5.419526 5.017633 6 7 8 9 10 6 H 0.000000 7 H 3.960172 0.000000 8 O 2.060862 2.082918 0.000000 9 O 3.304701 2.083077 2.330073 0.000000 10 C 2.339893 3.873855 2.848419 3.805102 0.000000 11 H 2.389796 4.275492 2.959861 4.486638 1.089798 12 C 2.667470 4.832094 3.785954 4.200734 1.378351 13 H 2.963111 5.785537 4.487900 5.092561 2.154852 14 C 3.331536 4.823093 4.188562 3.774311 2.399739 15 H 3.972157 5.772405 5.077322 4.469630 3.377838 16 C 3.614001 3.845527 3.769259 2.812642 2.717265 17 H 4.404109 4.240074 4.447668 2.912987 3.797043 18 C 3.968775 3.037422 3.474785 2.917204 2.540396 19 H 4.989250 3.900422 4.544244 3.915761 3.266971 20 H 4.306110 2.279594 3.320518 2.378641 3.314598 21 C 3.375733 3.045723 2.922962 3.486963 1.506244 22 H 3.442272 2.288412 2.369912 3.325974 2.153899 23 H 4.300546 3.898080 3.922845 4.551054 2.126513 11 12 13 14 15 11 H 0.000000 12 C 2.153132 0.000000 13 H 2.507860 1.085575 0.000000 14 C 3.396473 1.418775 2.169524 0.000000 15 H 4.288357 2.170104 2.488132 1.085136 0.000000 16 C 3.793699 2.399363 3.377427 1.380401 2.156782 17 H 4.863891 3.397651 4.289483 2.154662 2.509243 18 C 3.509805 2.911639 3.993638 2.509442 3.481219 19 H 4.209272 3.486643 4.508212 2.989671 3.829809 20 H 4.173350 3.844913 4.927472 3.388615 4.299530 21 C 2.197323 2.511552 3.484166 2.915297 3.996923 22 H 2.466763 3.383996 4.296133 3.838574 4.920278 23 H 2.581692 3.007296 3.849705 3.507692 4.530495 16 17 18 19 20 16 C 0.000000 17 H 1.090551 0.000000 18 C 1.507787 2.197766 0.000000 19 H 2.126412 2.580398 1.110499 0.000000 20 H 2.155647 2.467273 1.108255 1.769041 0.000000 21 C 2.541766 3.510828 1.540581 2.179556 2.191595 22 H 3.302806 4.162553 2.191826 2.909758 2.320461 23 H 3.283004 4.220879 2.179656 2.283373 2.896189 21 22 23 21 C 0.000000 22 H 1.108834 0.000000 23 H 1.110414 1.768996 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 -2.370831 -0.020221 0.348916 2 6 0 -0.633823 0.715540 -0.980622 3 6 0 -0.630949 -0.672908 -1.016352 4 1 0 -3.406730 -0.018580 -0.015959 5 1 0 -0.353443 1.464087 -1.697027 6 1 0 -0.318514 -1.391130 -1.747926 7 1 0 -2.246425 -0.045683 1.438905 8 8 0 -1.688303 -1.168438 -0.224366 9 8 0 -1.703383 1.160951 -0.169930 10 6 0 1.137020 -1.358276 0.083859 11 1 0 0.982153 -2.430600 -0.033606 12 6 0 2.034036 -0.678636 -0.711945 13 1 0 2.624287 -1.189560 -1.466289 14 6 0 2.011733 0.739718 -0.685585 15 1 0 2.586399 1.297806 -1.417580 16 6 0 1.086179 1.358108 0.130778 17 1 0 0.907435 2.431761 0.062801 18 6 0 0.688068 0.738301 1.446364 19 1 0 1.399218 1.101128 2.218264 20 1 0 -0.308337 1.111808 1.756041 21 6 0 0.703832 -0.801878 1.414851 22 1 0 -0.290921 -1.207629 1.689340 23 1 0 1.406784 -1.182002 2.185814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9014634 1.0964763 1.0203031 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3688365542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 -0.000095 0.000119 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.600122536815E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 0.000027261 -0.000025438 -0.000001481 2 6 0.009062264 0.001694165 -0.007457711 3 6 0.006868850 -0.005042810 -0.006712776 4 1 -0.000016904 0.000009389 0.000021209 5 1 0.000004228 -0.000008276 0.000026442 6 1 0.000001197 0.000042988 -0.000024144 7 1 -0.000016261 -0.000008007 0.000026796 8 8 -0.000017403 0.000006051 -0.000049352 9 8 0.000005221 0.000005282 0.000015466 10 6 -0.006876453 0.004988148 0.006755571 11 1 0.000018172 -0.000004140 -0.000001521 12 6 -0.000001755 0.000020557 0.000035259 13 1 -0.000004478 -0.000005991 -0.000017472 14 6 -0.000008808 -0.000011607 -0.000002456 15 1 0.000001907 0.000003855 -0.000012338 16 6 -0.009095168 -0.001630240 0.007407301 17 1 0.000010037 -0.000010354 -0.000004350 18 6 -0.000041958 0.000082123 -0.000019686 19 1 0.000025556 -0.000008216 0.000010760 20 1 0.000063476 -0.000049497 0.000021497 21 6 0.000006829 -0.000064324 -0.000045500 22 1 -0.000012510 0.000010449 0.000010114 23 1 -0.000003298 0.000005895 0.000018371 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095168 RMS 0.002735631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011115104 RMS 0.001420064 Search for a local minimum. Step number 19 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -9.90D-07 DEPred=-7.62D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.28D-02 DXMaxT set to 2.41D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00293 0.00567 0.00731 0.01353 0.01638 Eigenvalues --- 0.01947 0.02085 0.02242 0.02408 0.02702 Eigenvalues --- 0.02830 0.03265 0.03780 0.04099 0.05190 Eigenvalues --- 0.05506 0.05721 0.06983 0.07923 0.08381 Eigenvalues --- 0.08838 0.09607 0.10092 0.11039 0.11595 Eigenvalues --- 0.12577 0.13770 0.14251 0.14792 0.15162 Eigenvalues --- 0.15676 0.15767 0.19657 0.20304 0.21246 Eigenvalues --- 0.22704 0.24598 0.29406 0.30796 0.31819 Eigenvalues --- 0.32062 0.32687 0.32764 0.32922 0.33304 Eigenvalues --- 0.34010 0.34866 0.35096 0.35153 0.35204 Eigenvalues --- 0.35458 0.35993 0.37323 0.37570 0.37736 Eigenvalues --- 0.42232 0.46828 0.50919 0.52409 0.59061 Eigenvalues --- 0.657831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.97211163D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12316 0.01062 -0.27985 0.13245 0.01362 Iteration 1 RMS(Cart)= 0.00058245 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07545 -0.00003 -0.00007 -0.00006 -0.00012 2.07533 R2 2.07371 0.00003 0.00007 0.00005 0.00011 2.07383 R3 2.74687 0.00001 0.00007 0.00000 0.00007 2.74694 R4 2.74489 0.00003 0.00000 -0.00002 -0.00002 2.74488 R5 2.62466 -0.00002 0.00001 -0.00005 -0.00004 2.62462 R6 2.02842 -0.00001 0.00001 -0.00004 -0.00003 2.02839 R7 2.67219 -0.00005 -0.00003 0.00005 0.00002 2.67221 R8 4.05588 0.01112 0.00000 0.00000 0.00000 4.05588 R9 2.02532 0.00005 0.00007 0.00007 0.00014 2.02546 R10 2.66632 -0.00007 -0.00010 0.00000 -0.00010 2.66621 R11 4.14273 0.01093 0.00000 0.00000 0.00000 4.14273 R12 4.49498 0.00054 -0.00036 0.00014 -0.00022 4.49476 R13 2.05942 0.00000 0.00010 -0.00004 0.00006 2.05948 R14 2.60471 0.00005 -0.00001 -0.00002 -0.00004 2.60467 R15 2.84639 0.00002 -0.00002 -0.00001 -0.00003 2.84636 R16 2.05144 0.00001 0.00004 0.00000 0.00004 2.05148 R17 2.68110 0.00001 0.00005 -0.00001 0.00005 2.68114 R18 2.05061 0.00000 -0.00003 0.00001 -0.00001 2.05060 R19 2.60858 -0.00004 0.00001 -0.00001 0.00000 2.60858 R20 2.06084 0.00001 0.00006 0.00000 0.00005 2.06090 R21 2.84930 -0.00009 0.00000 0.00000 0.00000 2.84930 R22 2.09854 -0.00001 -0.00006 0.00000 -0.00006 2.09848 R23 2.09430 0.00034 0.00024 0.00005 0.00028 2.09458 R24 2.91128 -0.00007 0.00001 -0.00011 -0.00010 2.91118 R25 2.09539 -0.00001 0.00005 -0.00004 0.00001 2.09540 R26 2.09838 0.00002 -0.00010 0.00010 0.00000 2.09837 A1 2.02301 0.00001 0.00008 0.00002 0.00010 2.02311 A2 1.88918 -0.00010 -0.00001 -0.00002 -0.00004 1.88914 A3 1.88969 0.00004 0.00010 0.00005 0.00015 1.88984 A4 1.89672 0.00007 0.00010 -0.00002 0.00008 1.89680 A5 1.89819 -0.00007 -0.00019 0.00000 -0.00019 1.89800 A6 1.86055 0.00006 -0.00009 -0.00003 -0.00012 1.86043 A7 2.31777 0.00003 -0.00001 0.00016 0.00015 2.31792 A8 1.90837 0.00010 -0.00005 -0.00001 -0.00006 1.90831 A9 1.93965 -0.00008 0.00011 -0.00013 -0.00002 1.93964 A10 2.32963 0.00003 0.00000 0.00005 0.00005 2.32968 A11 1.91250 -0.00003 0.00002 0.00000 0.00003 1.91253 A12 1.94578 0.00000 -0.00002 -0.00010 -0.00012 1.94566 A13 1.87112 -0.00002 0.00003 0.00001 0.00004 1.87116 A14 1.87151 -0.00011 0.00005 0.00000 0.00006 1.87157 A15 1.53426 -0.00023 0.00017 -0.00076 -0.00060 1.53366 A16 1.58489 0.00054 0.00037 -0.00011 0.00026 1.58515 A17 2.11230 0.00001 -0.00003 0.00010 0.00007 2.11237 A18 2.00187 0.00002 -0.00004 -0.00001 -0.00005 2.00183 A19 2.11204 -0.00004 0.00009 -0.00008 0.00001 2.11206 A20 2.12113 -0.00001 -0.00002 0.00007 0.00005 2.12119 A21 2.06233 0.00004 0.00001 -0.00004 -0.00003 2.06230 A22 2.08514 -0.00003 -0.00006 -0.00005 -0.00012 2.08503 A23 2.08667 0.00002 0.00001 -0.00005 -0.00005 2.08662 A24 2.05938 -0.00006 -0.00002 -0.00003 -0.00005 2.05933 A25 2.12189 0.00003 0.00001 0.00002 0.00003 2.12192 A26 2.11072 0.00002 -0.00003 0.00007 0.00004 2.11076 A27 2.10470 0.00003 0.00007 0.00000 0.00007 2.10477 A28 1.99963 -0.00002 -0.00003 0.00001 -0.00002 1.99962 A29 1.87873 -0.00028 0.00002 0.00013 0.00015 1.87889 A30 1.92054 0.00035 0.00005 -0.00002 0.00003 1.92057 A31 1.97188 0.00008 -0.00004 -0.00004 -0.00008 1.97180 A32 1.84566 -0.00009 -0.00008 -0.00018 -0.00025 1.84541 A33 1.91166 0.00015 -0.00003 0.00008 0.00005 1.91171 A34 1.93034 -0.00022 0.00007 0.00001 0.00009 1.93043 A35 1.88390 0.00195 -0.00039 0.00016 -0.00023 1.88367 A36 1.97177 -0.00005 0.00005 0.00001 0.00006 1.97183 A37 1.91939 0.00005 0.00002 -0.00001 0.00001 1.91940 A38 1.88074 -0.00002 0.00014 -0.00005 0.00009 1.88083 A39 1.93006 -0.00002 0.00003 0.00006 0.00009 1.93016 A40 1.91188 0.00006 -0.00005 0.00002 -0.00003 1.91186 A41 1.84500 -0.00001 -0.00021 -0.00004 -0.00025 1.84476 D1 2.06110 -0.00006 0.00093 0.00075 0.00168 2.06278 D2 -2.01148 -0.00007 0.00108 0.00074 0.00183 -2.00965 D3 0.03166 -0.00008 0.00087 0.00072 0.00158 0.03324 D4 -2.06544 0.00019 -0.00062 -0.00075 -0.00137 -2.06681 D5 2.64353 -0.00031 -0.00106 -0.00040 -0.00146 2.64207 D6 2.00583 0.00020 -0.00066 -0.00081 -0.00147 2.00436 D7 0.43160 -0.00030 -0.00110 -0.00045 -0.00155 0.43005 D8 -0.03634 0.00012 -0.00063 -0.00077 -0.00140 -0.03774 D9 -1.61056 -0.00038 -0.00107 -0.00042 -0.00149 -1.61205 D10 0.04525 -0.00006 0.00024 -0.00023 0.00001 0.04526 D11 -2.58678 -0.00005 0.00025 -0.00007 0.00018 -2.58660 D12 2.62408 0.00005 0.00039 -0.00025 0.00015 2.62423 D13 -0.00794 0.00006 0.00040 -0.00009 0.00031 -0.00763 D14 0.02784 -0.00012 0.00016 0.00054 0.00070 0.02854 D15 1.56475 -0.00019 0.00045 -0.00029 0.00016 1.56491 D16 2.73632 -0.00001 0.00024 0.00062 0.00087 2.73719 D17 -2.00995 -0.00008 0.00053 -0.00021 0.00032 -2.00963 D18 -0.01524 0.00002 -0.00079 -0.00040 -0.00119 -0.01643 D19 -2.76660 0.00001 -0.00079 -0.00032 -0.00111 -2.76771 D20 1.83702 0.00032 -0.00055 0.00043 -0.00012 1.83690 D21 -0.03419 0.00045 -0.00061 0.00043 -0.00017 -0.03436 D22 -0.01799 0.00002 0.00054 -0.00008 0.00046 -0.01753 D23 2.93994 0.00004 0.00009 -0.00024 -0.00015 2.93979 D24 2.74855 -0.00002 0.00060 -0.00004 0.00057 2.74912 D25 -0.57671 0.00000 0.00015 -0.00019 -0.00004 -0.57675 D26 -2.95137 0.00005 -0.00041 0.00052 0.00011 -2.95126 D27 -0.78571 0.00002 -0.00031 0.00060 0.00029 -0.78542 D28 1.21735 0.00002 -0.00048 0.00052 0.00005 1.21740 D29 0.54302 0.00009 -0.00047 0.00046 -0.00001 0.54301 D30 2.70868 0.00006 -0.00037 0.00054 0.00016 2.70884 D31 -1.57145 0.00007 -0.00054 0.00046 -0.00008 -1.57153 D32 -2.96446 -0.00001 0.00023 0.00026 0.00049 -2.96397 D33 -0.00662 -0.00005 0.00019 -0.00011 0.00008 -0.00654 D34 -0.00264 0.00001 -0.00020 0.00012 -0.00009 -0.00273 D35 2.95520 -0.00002 -0.00025 -0.00024 -0.00049 2.95471 D36 -2.95569 0.00005 -0.00015 0.00040 0.00026 -2.95543 D37 0.59508 0.00000 -0.00017 0.00016 -0.00001 0.59507 D38 -0.00175 0.00002 -0.00019 0.00003 -0.00017 -0.00192 D39 -2.73417 -0.00004 -0.00022 -0.00022 -0.00044 -2.73460 D40 1.53888 0.00012 -0.00022 0.00028 0.00006 1.53893 D41 -2.74098 0.00004 -0.00027 0.00013 -0.00014 -2.74112 D42 -0.57401 0.00008 -0.00017 0.00011 -0.00006 -0.57407 D43 -1.21806 0.00006 -0.00024 0.00004 -0.00021 -1.21827 D44 0.78527 -0.00002 -0.00030 -0.00011 -0.00041 0.78486 D45 2.95224 0.00002 -0.00019 -0.00013 -0.00033 2.95191 D46 0.73062 0.00074 0.00054 -0.00038 0.00016 0.73077 D47 2.75486 0.00053 0.00054 -0.00033 0.00021 2.75507 D48 -1.46021 0.00054 0.00050 -0.00033 0.00017 -1.46004 D49 0.01771 -0.00015 0.00044 -0.00038 0.00006 0.01777 D50 -2.14208 -0.00016 0.00035 -0.00042 -0.00007 -2.14215 D51 2.11444 -0.00016 0.00061 -0.00042 0.00019 2.11463 D52 -2.07639 0.00006 0.00046 -0.00058 -0.00012 -2.07650 D53 2.04700 0.00004 0.00037 -0.00062 -0.00025 2.04676 D54 0.02034 0.00004 0.00064 -0.00062 0.00001 0.02035 D55 2.17930 0.00021 0.00053 -0.00042 0.00011 2.17941 D56 0.01951 0.00019 0.00044 -0.00046 -0.00002 0.01949 D57 -2.00716 0.00019 0.00071 -0.00047 0.00024 -2.00692 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003844 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-1.577189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229780 0.212412 -1.313468 2 6 0 -4.259415 -0.036195 -2.383620 3 6 0 -3.944787 1.316578 -2.389008 4 1 0 -1.284049 -0.003867 -1.828147 5 1 0 -4.804183 -0.661075 -3.065448 6 1 0 -4.181948 2.126331 -3.049973 7 1 0 -2.191464 0.205479 -0.216737 8 8 0 -2.700288 1.515104 -1.754624 9 8 0 -3.219132 -0.756384 -1.752157 10 6 0 -5.331858 2.322405 -1.021435 11 1 0 -4.950265 3.336574 -1.137960 12 6 0 -6.465259 1.908773 -1.687853 13 1 0 -7.020889 2.580915 -2.334400 14 6 0 -6.769379 0.522972 -1.695407 15 1 0 -7.555029 0.150942 -2.344908 16 6 0 -5.906984 -0.333148 -1.040546 17 1 0 -5.993598 -1.413961 -1.157607 18 6 0 -5.194273 0.106534 0.213304 19 1 0 -5.853808 -0.127980 1.075366 20 1 0 -4.278314 -0.499663 0.361988 21 6 0 -4.856286 1.609524 0.217257 22 1 0 -3.766026 1.763696 0.347976 23 1 0 -5.335572 2.095694 1.093007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307909 0.000000 3 C 2.305910 1.388890 0.000000 4 H 1.098216 3.026945 3.022858 0.000000 5 H 3.234186 1.073376 2.259921 3.788691 0.000000 6 H 3.238749 2.264188 1.071830 3.798476 2.856054 7 H 1.097422 3.005030 3.004571 1.861147 3.961360 8 O 1.453617 2.287584 1.410898 2.078078 3.298543 9 O 1.452525 1.414074 2.286772 2.077644 2.060632 10 C 3.763010 2.927230 2.192239 4.737836 3.654803 11 H 4.146352 3.661218 2.580017 5.007599 4.440467 12 C 4.577891 3.022043 2.682367 5.524746 3.355751 13 H 5.441216 3.804922 3.326249 6.312585 3.994836 14 C 4.566212 2.661997 3.014832 5.512171 2.672261 15 H 5.424567 3.301151 3.794009 6.294140 2.957314 16 C 3.727459 2.146278 2.896578 4.701092 2.328934 17 H 4.103134 2.531549 3.629025 4.961638 2.370951 18 C 3.336235 2.763755 3.130088 4.412433 3.389928 19 H 4.353846 3.809868 4.211057 5.415578 4.304910 20 H 2.740565 2.784514 3.313299 3.742743 3.471298 21 C 3.345681 3.135157 2.776557 4.421265 3.991803 22 H 2.743526 3.308271 2.779020 3.744329 4.313786 23 H 4.357043 4.217820 3.829587 5.418131 5.017460 6 7 8 9 10 6 H 0.000000 7 H 3.959662 0.000000 8 O 2.060787 2.083054 0.000000 9 O 3.304752 2.082978 2.329991 0.000000 10 C 2.340023 3.871820 2.848590 3.804800 0.000000 11 H 2.389727 4.273569 2.959802 4.486242 1.089831 12 C 2.667623 4.830188 3.786085 4.200540 1.378333 13 H 2.962816 5.783644 4.487726 5.092144 2.154885 14 C 3.331727 4.821263 4.188715 3.774153 2.399721 15 H 3.972021 5.770608 5.077193 4.469295 3.377769 16 C 3.614219 3.843679 3.769461 2.812484 2.717185 17 H 4.404179 4.238402 4.447667 2.912655 3.796956 18 C 3.969050 3.035060 3.475165 2.916993 2.540392 19 H 4.989534 3.897883 4.544585 3.915520 3.267015 20 H 4.306577 2.277519 3.321068 2.378525 3.314797 21 C 3.375887 3.043184 2.923279 3.486601 1.506229 22 H 3.442463 2.286086 2.370343 3.325726 2.153897 23 H 4.300706 3.895352 3.923113 4.550673 2.126564 11 12 13 14 15 11 H 0.000000 12 C 2.153184 0.000000 13 H 2.507982 1.085598 0.000000 14 C 3.396510 1.418799 2.169492 0.000000 15 H 4.288330 2.170090 2.488008 1.085129 0.000000 16 C 3.793634 2.399352 3.377366 1.380402 2.156793 17 H 4.863796 3.397674 4.289429 2.154710 2.509317 18 C 3.509788 2.911678 3.993730 2.509494 3.481320 19 H 4.209315 3.486777 4.508513 2.989848 3.830173 20 H 4.173496 3.845145 4.927696 3.388814 4.299702 21 C 2.197304 2.511531 3.484259 2.915271 3.996920 22 H 2.466652 3.384007 4.296175 3.838612 4.920279 23 H 2.581755 3.007377 3.850046 3.507779 4.530708 16 17 18 19 20 16 C 0.000000 17 H 1.090579 0.000000 18 C 1.507786 2.197777 0.000000 19 H 2.126501 2.580592 1.110466 0.000000 20 H 2.155782 2.467248 1.108406 1.768965 0.000000 21 C 2.541655 3.510726 1.540529 2.179523 2.191727 22 H 3.302794 4.162495 2.191851 2.909703 2.320653 23 H 3.282961 4.220894 2.179587 2.283332 2.896215 21 22 23 21 C 0.000000 22 H 1.108839 0.000000 23 H 1.110412 1.768833 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 -2.370213 -0.019862 0.349445 2 6 0 -0.633603 0.714997 -0.981199 3 6 0 -0.630980 -0.673449 -1.016247 4 1 0 -3.406553 -0.018228 -0.013974 5 1 0 -0.353012 1.463241 -1.697813 6 1 0 -0.318542 -1.392173 -1.747435 7 1 0 -2.244188 -0.044807 1.439322 8 8 0 -1.688642 -1.168406 -0.224412 9 8 0 -1.703135 1.160922 -0.170732 10 6 0 1.136757 -1.358261 0.084684 11 1 0 0.981611 -2.430639 -0.032214 12 6 0 2.033996 -0.679221 -0.711348 13 1 0 2.623947 -1.190539 -1.465692 14 6 0 2.011843 0.739175 -0.685802 15 1 0 2.586352 1.296734 -1.418312 16 6 0 1.086251 1.358074 0.130136 17 1 0 0.907386 2.431689 0.061424 18 6 0 0.687887 0.739082 1.446028 19 1 0 1.398831 1.102229 2.217920 20 1 0 -0.308588 1.113028 1.755488 21 6 0 0.703434 -0.801061 1.415280 22 1 0 -0.291357 -1.206634 1.689917 23 1 0 1.406100 -1.180878 2.186651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013690 1.0965764 1.0204451 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3752227170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 0.000020 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.600141925861E-02 A.U. after 11 cycles NFock= 10 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 -0.000008905 -0.000009547 0.000002791 2 6 0.009086617 0.001682087 -0.007449418 3 6 0.006847934 -0.005020142 -0.006759907 4 1 -0.000004339 0.000001835 0.000007461 5 1 0.000007616 -0.000007057 0.000015276 6 1 0.000003440 0.000015103 -0.000005119 7 1 -0.000000884 0.000002792 0.000006699 8 8 0.000008135 0.000007481 -0.000003571 9 8 0.000008450 -0.000015677 0.000006653 10 6 -0.006872355 0.005018848 0.006762949 11 1 0.000004613 -0.000015498 -0.000000136 12 6 0.000009117 0.000012495 -0.000000696 13 1 -0.000007948 -0.000002329 0.000006202 14 6 0.000019637 -0.000015299 0.000001319 15 1 -0.000008926 0.000000771 -0.000001529 16 6 -0.009109151 -0.001649365 0.007415619 17 1 0.000000298 0.000003330 0.000002365 18 6 0.000006669 0.000028662 -0.000023474 19 1 0.000005298 -0.000008164 0.000012747 20 1 0.000008748 -0.000007890 0.000001122 21 6 0.000024482 -0.000039789 -0.000016077 22 1 -0.000010945 0.000005223 0.000002524 23 1 -0.000017602 0.000012129 0.000016201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009109151 RMS 0.002738703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011128872 RMS 0.001421709 Search for a local minimum. Step number 20 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.94D-07 DEPred=-1.58D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.36D-03 DXMaxT set to 2.41D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00335 0.00450 0.00701 0.01331 0.01643 Eigenvalues --- 0.01938 0.02088 0.02377 0.02396 0.02701 Eigenvalues --- 0.02827 0.03323 0.03749 0.04135 0.05188 Eigenvalues --- 0.05405 0.05760 0.06985 0.07901 0.08127 Eigenvalues --- 0.08576 0.09554 0.10047 0.11088 0.11242 Eigenvalues --- 0.12349 0.13486 0.14143 0.14806 0.15189 Eigenvalues --- 0.15676 0.15772 0.19629 0.20338 0.21365 Eigenvalues --- 0.22797 0.24498 0.29438 0.31241 0.31726 Eigenvalues --- 0.32093 0.32695 0.32851 0.33090 0.33535 Eigenvalues --- 0.33934 0.34914 0.35132 0.35153 0.35277 Eigenvalues --- 0.35651 0.36234 0.36803 0.37520 0.37747 Eigenvalues --- 0.42360 0.46548 0.51520 0.52532 0.59321 Eigenvalues --- 0.669641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.94436843D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41213 -0.38277 -0.10222 0.10823 -0.03538 Iteration 1 RMS(Cart)= 0.00032444 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 -0.00001 -0.00004 -0.00001 -0.00006 2.07527 R2 2.07383 0.00001 0.00004 0.00002 0.00006 2.07388 R3 2.74694 0.00000 0.00001 0.00003 0.00003 2.74697 R4 2.74488 0.00004 -0.00001 0.00001 -0.00001 2.74487 R5 2.62462 -0.00002 -0.00005 0.00001 -0.00004 2.62458 R6 2.02839 -0.00001 -0.00002 -0.00001 -0.00003 2.02835 R7 2.67221 -0.00006 0.00003 0.00006 0.00009 2.67230 R8 4.05588 0.01113 0.00000 0.00000 0.00000 4.05588 R9 2.02546 0.00001 0.00006 0.00002 0.00008 2.02554 R10 2.66621 -0.00004 -0.00001 0.00001 0.00000 2.66621 R11 4.14273 0.01094 0.00000 0.00000 0.00000 4.14273 R12 4.49476 0.00055 -0.00041 -0.00044 -0.00085 4.49391 R13 2.05948 -0.00001 0.00000 -0.00002 -0.00002 2.05946 R14 2.60467 0.00005 -0.00004 0.00002 -0.00002 2.60465 R15 2.84636 0.00003 -0.00001 0.00005 0.00004 2.84640 R16 2.05148 0.00000 0.00001 0.00000 0.00001 2.05149 R17 2.68114 0.00002 0.00002 0.00005 0.00007 2.68121 R18 2.05060 0.00001 0.00000 0.00002 0.00002 2.05061 R19 2.60858 -0.00005 -0.00003 0.00001 -0.00002 2.60856 R20 2.06090 0.00000 0.00001 -0.00001 0.00001 2.06090 R21 2.84930 -0.00010 -0.00002 0.00002 0.00001 2.84931 R22 2.09848 0.00001 -0.00002 0.00001 -0.00001 2.09847 R23 2.09458 0.00029 0.00010 0.00000 0.00010 2.09469 R24 2.91118 -0.00004 -0.00006 -0.00001 -0.00007 2.91111 R25 2.09540 -0.00001 -0.00001 -0.00002 -0.00003 2.09537 R26 2.09837 0.00003 0.00003 0.00005 0.00008 2.09845 A1 2.02311 0.00000 0.00002 -0.00001 0.00001 2.02311 A2 1.88914 -0.00009 -0.00002 0.00002 0.00000 1.88914 A3 1.88984 0.00003 0.00007 -0.00002 0.00005 1.88990 A4 1.89680 0.00005 0.00001 0.00000 0.00000 1.89680 A5 1.89800 -0.00006 -0.00005 0.00002 -0.00003 1.89797 A6 1.86043 0.00007 -0.00002 -0.00001 -0.00003 1.86039 A7 2.31792 0.00003 0.00015 0.00006 0.00021 2.31812 A8 1.90831 0.00011 -0.00003 0.00001 -0.00002 1.90828 A9 1.93964 -0.00008 -0.00004 -0.00006 -0.00011 1.93953 A10 2.32968 0.00003 0.00004 0.00002 0.00007 2.32974 A11 1.91253 -0.00003 0.00003 -0.00002 0.00002 1.91254 A12 1.94566 0.00000 -0.00010 -0.00002 -0.00011 1.94554 A13 1.87116 -0.00003 -0.00001 0.00002 0.00001 1.87117 A14 1.87157 -0.00012 0.00001 -0.00001 0.00000 1.87157 A15 1.53366 -0.00023 -0.00009 -0.00035 -0.00044 1.53323 A16 1.58515 0.00053 0.00012 -0.00003 0.00009 1.58524 A17 2.11237 0.00001 0.00006 0.00004 0.00010 2.11247 A18 2.00183 0.00003 -0.00002 0.00002 -0.00001 2.00182 A19 2.11206 -0.00005 -0.00004 -0.00006 -0.00010 2.11196 A20 2.12119 -0.00002 0.00006 0.00002 0.00007 2.12126 A21 2.06230 0.00005 -0.00001 0.00001 0.00000 2.06230 A22 2.08503 -0.00003 -0.00006 0.00000 -0.00006 2.08497 A23 2.08662 0.00002 -0.00005 0.00000 -0.00005 2.08657 A24 2.05933 -0.00005 0.00000 0.00005 0.00004 2.05937 A25 2.12192 0.00002 0.00003 0.00000 0.00003 2.12195 A26 2.11076 0.00002 0.00002 -0.00002 0.00000 2.11076 A27 2.10477 0.00002 0.00002 0.00001 0.00003 2.10479 A28 1.99962 -0.00002 -0.00002 -0.00001 -0.00003 1.99959 A29 1.87889 -0.00029 0.00006 0.00003 0.00009 1.87898 A30 1.92057 0.00035 0.00001 -0.00003 -0.00002 1.92055 A31 1.97180 0.00009 -0.00003 0.00004 0.00001 1.97181 A32 1.84541 -0.00008 -0.00015 -0.00006 -0.00021 1.84520 A33 1.91171 0.00014 0.00001 0.00001 0.00002 1.91174 A34 1.93043 -0.00023 0.00009 0.00001 0.00010 1.93053 A35 1.88367 0.00197 -0.00002 0.00019 0.00017 1.88384 A36 1.97183 -0.00006 0.00003 0.00003 0.00006 1.97190 A37 1.91940 0.00006 0.00001 0.00004 0.00005 1.91945 A38 1.88083 -0.00002 -0.00001 -0.00009 -0.00010 1.88073 A39 1.93016 -0.00002 0.00006 0.00004 0.00010 1.93025 A40 1.91186 0.00006 -0.00002 -0.00004 -0.00006 1.91180 A41 1.84476 -0.00001 -0.00008 0.00000 -0.00007 1.84469 D1 2.06278 -0.00006 0.00047 0.00028 0.00075 2.06353 D2 -2.00965 -0.00009 0.00048 0.00028 0.00076 -2.00890 D3 0.03324 -0.00009 0.00040 0.00030 0.00070 0.03394 D4 -2.06681 0.00019 -0.00031 -0.00032 -0.00063 -2.06744 D5 2.64207 -0.00030 -0.00041 -0.00019 -0.00059 2.64148 D6 2.00436 0.00020 -0.00034 -0.00031 -0.00066 2.00371 D7 0.43005 -0.00029 -0.00044 -0.00018 -0.00062 0.42944 D8 -0.03774 0.00013 -0.00031 -0.00031 -0.00062 -0.03836 D9 -1.61205 -0.00036 -0.00041 -0.00018 -0.00059 -1.61263 D10 0.04526 -0.00006 -0.00007 -0.00004 -0.00010 0.04516 D11 -2.58660 -0.00005 0.00002 -0.00001 0.00001 -2.58659 D12 2.62423 0.00006 0.00007 -0.00006 0.00001 2.62424 D13 -0.00763 0.00007 0.00016 -0.00003 0.00013 -0.00750 D14 0.02854 -0.00012 0.00010 0.00022 0.00032 0.02886 D15 1.56491 -0.00020 0.00004 -0.00016 -0.00011 1.56480 D16 2.73719 -0.00001 0.00027 0.00024 0.00051 2.73770 D17 -2.00963 -0.00009 0.00022 -0.00014 0.00008 -2.00955 D18 -0.01643 0.00002 -0.00035 -0.00017 -0.00052 -0.01695 D19 -2.76771 0.00001 -0.00032 -0.00016 -0.00048 -2.76819 D20 1.83690 0.00030 -0.00002 0.00010 0.00009 1.83698 D21 -0.03436 0.00044 -0.00003 0.00011 0.00009 -0.03427 D22 -0.01753 0.00001 0.00008 -0.00018 -0.00010 -0.01762 D23 2.93979 0.00005 -0.00001 -0.00002 -0.00003 2.93976 D24 2.74912 -0.00003 0.00006 -0.00018 -0.00012 2.74900 D25 -0.57675 0.00000 -0.00003 -0.00002 -0.00005 -0.57680 D26 -2.95126 0.00004 0.00015 0.00013 0.00028 -2.95098 D27 -0.78542 0.00001 0.00025 0.00024 0.00049 -0.78493 D28 1.21740 0.00002 0.00016 0.00022 0.00038 1.21778 D29 0.54301 0.00009 0.00015 0.00012 0.00028 0.54328 D30 2.70884 0.00006 0.00026 0.00023 0.00049 2.70933 D31 -1.57153 0.00007 0.00017 0.00021 0.00038 -1.57115 D32 -2.96397 -0.00002 0.00013 -0.00028 -0.00015 -2.96412 D33 -0.00654 -0.00005 -0.00004 0.00004 0.00000 -0.00653 D34 -0.00273 0.00001 0.00005 -0.00012 -0.00007 -0.00280 D35 2.95471 -0.00001 -0.00012 0.00020 0.00008 2.95479 D36 -2.95543 0.00005 0.00010 -0.00025 -0.00015 -2.95558 D37 0.59507 0.00000 0.00003 -0.00016 -0.00014 0.59494 D38 -0.00192 0.00002 -0.00008 0.00008 0.00000 -0.00192 D39 -2.73460 -0.00003 -0.00015 0.00016 0.00001 -2.73459 D40 1.53893 0.00011 0.00013 0.00032 0.00045 1.53938 D41 -2.74112 0.00004 -0.00001 0.00025 0.00023 -2.74089 D42 -0.57407 0.00008 0.00009 0.00026 0.00035 -0.57372 D43 -1.21827 0.00006 0.00005 0.00040 0.00045 -1.21782 D44 0.78486 -0.00001 -0.00009 0.00033 0.00024 0.78510 D45 2.95191 0.00003 0.00001 0.00035 0.00036 2.95227 D46 0.73077 0.00074 0.00005 -0.00010 -0.00005 0.73072 D47 2.75507 0.00053 0.00004 -0.00011 -0.00007 2.75500 D48 -1.46004 0.00053 0.00002 -0.00014 -0.00012 -1.46016 D49 0.01777 -0.00015 -0.00017 -0.00022 -0.00039 0.01738 D50 -2.14215 -0.00016 -0.00025 -0.00033 -0.00058 -2.14273 D51 2.11463 -0.00018 -0.00018 -0.00034 -0.00052 2.11411 D52 -2.07650 0.00006 -0.00024 -0.00029 -0.00053 -2.07703 D53 2.04676 0.00005 -0.00031 -0.00040 -0.00072 2.04604 D54 0.02035 0.00004 -0.00024 -0.00041 -0.00065 0.01970 D55 2.17941 0.00021 -0.00011 -0.00023 -0.00034 2.17907 D56 0.01949 0.00020 -0.00019 -0.00034 -0.00053 0.01896 D57 -2.00692 0.00018 -0.00012 -0.00034 -0.00047 -2.00739 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001759 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-4.149357D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4536 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4525 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3889 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4141 -DE/DX = -0.0001 ! ! R8 R(2,16) 2.1463 -DE/DX = 0.0111 ! ! R9 R(3,6) 1.0718 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4109 -DE/DX = 0.0 ! ! R11 R(3,10) 2.1922 -DE/DX = 0.0109 ! ! R12 R(9,20) 2.3785 -DE/DX = 0.0005 ! ! R13 R(10,11) 1.0898 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3783 -DE/DX = 0.0001 ! ! R15 R(10,21) 1.5062 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0856 -DE/DX = 0.0 ! ! R17 R(12,14) 1.4188 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R19 R(14,16) 1.3804 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.0906 -DE/DX = 0.0 ! ! R21 R(16,18) 1.5078 -DE/DX = -0.0001 ! ! R22 R(18,19) 1.1105 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1084 -DE/DX = 0.0003 ! ! R24 R(18,21) 1.5405 -DE/DX = 0.0 ! ! R25 R(21,22) 1.1088 -DE/DX = 0.0 ! ! R26 R(21,23) 1.1104 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.9154 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.24 -DE/DX = -0.0001 ! ! A3 A(4,1,9) 108.28 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.6786 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 108.7474 -DE/DX = -0.0001 ! ! A6 A(8,1,9) 106.5945 -DE/DX = 0.0001 ! ! A7 A(3,2,5) 132.807 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.3379 -DE/DX = 0.0001 ! ! A9 A(5,2,9) 111.133 -DE/DX = -0.0001 ! ! A10 A(2,3,6) 133.4806 -DE/DX = 0.0 ! ! A11 A(2,3,8) 109.5798 -DE/DX = 0.0 ! ! A12 A(6,3,8) 111.4779 -DE/DX = 0.0 ! ! A13 A(1,8,3) 107.2094 -DE/DX = 0.0 ! ! A14 A(1,9,2) 107.2329 -DE/DX = -0.0001 ! ! A15 A(1,9,20) 87.8725 -DE/DX = -0.0002 ! ! A16 A(2,9,20) 90.8223 -DE/DX = 0.0005 ! ! A17 A(11,10,12) 121.0299 -DE/DX = 0.0 ! ! A18 A(11,10,21) 114.6962 -DE/DX = 0.0 ! ! A19 A(12,10,21) 121.0119 -DE/DX = -0.0001 ! ! A20 A(10,12,13) 121.5351 -DE/DX = 0.0 ! ! A21 A(10,12,14) 118.161 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.4632 -DE/DX = 0.0 ! ! A23 A(12,14,15) 119.5545 -DE/DX = 0.0 ! ! A24 A(12,14,16) 117.991 -DE/DX = 0.0 ! ! A25 A(15,14,16) 121.5769 -DE/DX = 0.0 ! ! A26 A(14,16,17) 120.9376 -DE/DX = 0.0 ! ! A27 A(14,16,18) 120.5943 -DE/DX = 0.0 ! ! A28 A(17,16,18) 114.5696 -DE/DX = 0.0 ! ! A29 A(16,18,19) 107.6523 -DE/DX = -0.0003 ! ! A30 A(16,18,20) 110.0405 -DE/DX = 0.0004 ! ! A31 A(16,18,21) 112.9758 -DE/DX = 0.0001 ! ! A32 A(19,18,20) 105.734 -DE/DX = -0.0001 ! ! A33 A(19,18,21) 109.5332 -DE/DX = 0.0001 ! ! A34 A(20,18,21) 110.6056 -DE/DX = -0.0002 ! ! A35 A(9,20,18) 107.9262 -DE/DX = 0.002 ! ! A36 A(10,21,18) 112.9777 -DE/DX = -0.0001 ! ! A37 A(10,21,22) 109.9738 -DE/DX = 0.0001 ! ! A38 A(10,21,23) 107.7634 -DE/DX = 0.0 ! ! A39 A(18,21,22) 110.5898 -DE/DX = 0.0 ! ! A40 A(18,21,23) 109.5413 -DE/DX = 0.0001 ! ! A41 A(22,21,23) 105.6968 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 118.1886 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -115.1445 -DE/DX = -0.0001 ! ! D3 D(9,1,8,3) 1.9047 -DE/DX = -0.0001 ! ! D4 D(4,1,9,2) -118.4193 -DE/DX = 0.0002 ! ! D5 D(4,1,9,20) 151.3795 -DE/DX = -0.0003 ! ! D6 D(7,1,9,2) 114.8415 -DE/DX = 0.0002 ! ! D7 D(7,1,9,20) 24.6402 -DE/DX = -0.0003 ! ! D8 D(8,1,9,2) -2.1621 -DE/DX = 0.0001 ! ! D9 D(8,1,9,20) -92.3634 -DE/DX = -0.0004 ! ! D10 D(5,2,3,6) 2.5931 -DE/DX = -0.0001 ! ! D11 D(5,2,3,8) -148.2014 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) 150.3574 -DE/DX = 0.0001 ! ! D13 D(9,2,3,8) -0.4371 -DE/DX = 0.0001 ! ! D14 D(3,2,9,1) 1.6353 -DE/DX = -0.0001 ! ! D15 D(3,2,9,20) 89.6628 -DE/DX = -0.0002 ! ! D16 D(5,2,9,1) 156.8294 -DE/DX = 0.0 ! ! D17 D(5,2,9,20) -115.1432 -DE/DX = -0.0001 ! ! D18 D(2,3,8,1) -0.9413 -DE/DX = 0.0 ! ! D19 D(6,3,8,1) -158.5781 -DE/DX = 0.0 ! ! D20 D(1,9,20,18) 105.2464 -DE/DX = 0.0003 ! ! D21 D(2,9,20,18) -1.9687 -DE/DX = 0.0004 ! ! D22 D(11,10,12,13) -1.0043 -DE/DX = 0.0 ! ! D23 D(11,10,12,14) 168.4374 -DE/DX = 0.0 ! ! D24 D(21,10,12,13) 157.5131 -DE/DX = 0.0 ! ! D25 D(21,10,12,14) -33.0452 -DE/DX = 0.0 ! ! D26 D(11,10,21,18) -169.0945 -DE/DX = 0.0 ! ! D27 D(11,10,21,22) -45.0014 -DE/DX = 0.0 ! ! D28 D(11,10,21,23) 69.7517 -DE/DX = 0.0 ! ! D29 D(12,10,21,18) 31.112 -DE/DX = 0.0001 ! ! D30 D(12,10,21,22) 155.2051 -DE/DX = 0.0001 ! ! D31 D(12,10,21,23) -90.0418 -DE/DX = 0.0001 ! ! D32 D(10,12,14,15) -169.823 -DE/DX = 0.0 ! ! D33 D(10,12,14,16) -0.3745 -DE/DX = 0.0 ! ! D34 D(13,12,14,15) -0.1563 -DE/DX = 0.0 ! ! D35 D(13,12,14,16) 169.2921 -DE/DX = 0.0 ! ! D36 D(12,14,16,17) -169.3336 -DE/DX = 0.0 ! ! D37 D(12,14,16,18) 34.0952 -DE/DX = 0.0 ! ! D38 D(15,14,16,17) -0.1101 -DE/DX = 0.0 ! ! D39 D(15,14,16,18) -156.6813 -DE/DX = 0.0 ! ! D40 D(14,16,18,19) 88.1744 -DE/DX = 0.0001 ! ! D41 D(14,16,18,20) -157.0547 -DE/DX = 0.0 ! ! D42 D(14,16,18,21) -32.8917 -DE/DX = 0.0001 ! ! D43 D(17,16,18,19) -69.8017 -DE/DX = 0.0001 ! ! D44 D(17,16,18,20) 44.9692 -DE/DX = 0.0 ! ! D45 D(17,16,18,21) 169.1323 -DE/DX = 0.0 ! ! D46 D(16,18,20,9) 41.8703 -DE/DX = 0.0007 ! ! D47 D(19,18,20,9) 157.854 -DE/DX = 0.0005 ! ! D48 D(21,18,20,9) -83.654 -DE/DX = 0.0005 ! ! D49 D(16,18,21,10) 1.0182 -DE/DX = -0.0001 ! ! D50 D(16,18,21,22) -122.7364 -DE/DX = -0.0002 ! ! D51 D(16,18,21,23) 121.1591 -DE/DX = -0.0002 ! ! D52 D(19,18,21,10) -118.9749 -DE/DX = 0.0001 ! ! D53 D(19,18,21,22) 117.2705 -DE/DX = 0.0001 ! ! D54 D(19,18,21,23) 1.166 -DE/DX = 0.0 ! ! D55 D(20,18,21,10) 124.871 -DE/DX = 0.0002 ! ! D56 D(20,18,21,22) 1.1164 -DE/DX = 0.0002 ! ! D57 D(20,18,21,23) -114.9881 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229780 0.212412 -1.313468 2 6 0 -4.259415 -0.036195 -2.383620 3 6 0 -3.944787 1.316578 -2.389008 4 1 0 -1.284049 -0.003867 -1.828147 5 1 0 -4.804183 -0.661075 -3.065448 6 1 0 -4.181948 2.126331 -3.049973 7 1 0 -2.191464 0.205479 -0.216737 8 8 0 -2.700288 1.515104 -1.754624 9 8 0 -3.219132 -0.756384 -1.752157 10 6 0 -5.331858 2.322405 -1.021435 11 1 0 -4.950265 3.336574 -1.137960 12 6 0 -6.465259 1.908773 -1.687853 13 1 0 -7.020889 2.580915 -2.334400 14 6 0 -6.769379 0.522972 -1.695407 15 1 0 -7.555029 0.150942 -2.344908 16 6 0 -5.906984 -0.333148 -1.040546 17 1 0 -5.993598 -1.413961 -1.157607 18 6 0 -5.194273 0.106534 0.213304 19 1 0 -5.853808 -0.127980 1.075366 20 1 0 -4.278314 -0.499663 0.361988 21 6 0 -4.856286 1.609524 0.217257 22 1 0 -3.766026 1.763696 0.347976 23 1 0 -5.335572 2.095694 1.093007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307909 0.000000 3 C 2.305910 1.388890 0.000000 4 H 1.098216 3.026945 3.022858 0.000000 5 H 3.234186 1.073376 2.259921 3.788691 0.000000 6 H 3.238749 2.264188 1.071830 3.798476 2.856054 7 H 1.097422 3.005030 3.004571 1.861147 3.961360 8 O 1.453617 2.287584 1.410898 2.078078 3.298543 9 O 1.452525 1.414074 2.286772 2.077644 2.060632 10 C 3.763010 2.927230 2.192239 4.737836 3.654803 11 H 4.146352 3.661218 2.580017 5.007599 4.440467 12 C 4.577891 3.022043 2.682367 5.524746 3.355751 13 H 5.441216 3.804922 3.326249 6.312585 3.994836 14 C 4.566212 2.661997 3.014832 5.512171 2.672261 15 H 5.424567 3.301151 3.794009 6.294140 2.957314 16 C 3.727459 2.146278 2.896578 4.701092 2.328934 17 H 4.103134 2.531549 3.629025 4.961638 2.370951 18 C 3.336235 2.763755 3.130088 4.412433 3.389928 19 H 4.353846 3.809868 4.211057 5.415578 4.304910 20 H 2.740565 2.784514 3.313299 3.742743 3.471298 21 C 3.345681 3.135157 2.776557 4.421265 3.991803 22 H 2.743526 3.308271 2.779020 3.744329 4.313786 23 H 4.357043 4.217820 3.829587 5.418131 5.017460 6 7 8 9 10 6 H 0.000000 7 H 3.959662 0.000000 8 O 2.060787 2.083054 0.000000 9 O 3.304752 2.082978 2.329991 0.000000 10 C 2.340023 3.871820 2.848590 3.804800 0.000000 11 H 2.389727 4.273569 2.959802 4.486242 1.089831 12 C 2.667623 4.830188 3.786085 4.200540 1.378333 13 H 2.962816 5.783644 4.487726 5.092144 2.154885 14 C 3.331727 4.821263 4.188715 3.774153 2.399721 15 H 3.972021 5.770608 5.077193 4.469295 3.377769 16 C 3.614219 3.843679 3.769461 2.812484 2.717185 17 H 4.404179 4.238402 4.447667 2.912655 3.796956 18 C 3.969050 3.035060 3.475165 2.916993 2.540392 19 H 4.989534 3.897883 4.544585 3.915520 3.267015 20 H 4.306577 2.277519 3.321068 2.378525 3.314797 21 C 3.375887 3.043184 2.923279 3.486601 1.506229 22 H 3.442463 2.286086 2.370343 3.325726 2.153897 23 H 4.300706 3.895352 3.923113 4.550673 2.126564 11 12 13 14 15 11 H 0.000000 12 C 2.153184 0.000000 13 H 2.507982 1.085598 0.000000 14 C 3.396510 1.418799 2.169492 0.000000 15 H 4.288330 2.170090 2.488008 1.085129 0.000000 16 C 3.793634 2.399352 3.377366 1.380402 2.156793 17 H 4.863796 3.397674 4.289429 2.154710 2.509317 18 C 3.509788 2.911678 3.993730 2.509494 3.481320 19 H 4.209315 3.486777 4.508513 2.989848 3.830173 20 H 4.173496 3.845145 4.927696 3.388814 4.299702 21 C 2.197304 2.511531 3.484259 2.915271 3.996920 22 H 2.466652 3.384007 4.296175 3.838612 4.920279 23 H 2.581755 3.007377 3.850046 3.507779 4.530708 16 17 18 19 20 16 C 0.000000 17 H 1.090579 0.000000 18 C 1.507786 2.197777 0.000000 19 H 2.126501 2.580592 1.110466 0.000000 20 H 2.155782 2.467248 1.108406 1.768965 0.000000 21 C 2.541655 3.510726 1.540529 2.179523 2.191727 22 H 3.302794 4.162495 2.191851 2.909703 2.320653 23 H 3.282961 4.220894 2.179587 2.283332 2.896215 21 22 23 21 C 0.000000 22 H 1.108839 0.000000 23 H 1.110412 1.768833 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 -2.370213 -0.019862 0.349445 2 6 0 -0.633603 0.714997 -0.981199 3 6 0 -0.630980 -0.673449 -1.016247 4 1 0 -3.406553 -0.018228 -0.013974 5 1 0 -0.353012 1.463241 -1.697813 6 1 0 -0.318542 -1.392173 -1.747435 7 1 0 -2.244188 -0.044807 1.439322 8 8 0 -1.688642 -1.168406 -0.224412 9 8 0 -1.703135 1.160922 -0.170732 10 6 0 1.136757 -1.358261 0.084684 11 1 0 0.981611 -2.430639 -0.032214 12 6 0 2.033996 -0.679221 -0.711348 13 1 0 2.623947 -1.190539 -1.465692 14 6 0 2.011843 0.739175 -0.685802 15 1 0 2.586352 1.296734 -1.418312 16 6 0 1.086251 1.358074 0.130136 17 1 0 0.907386 2.431689 0.061424 18 6 0 0.687887 0.739082 1.446028 19 1 0 1.398831 1.102229 2.217920 20 1 0 -0.308588 1.113028 1.755488 21 6 0 0.703434 -0.801061 1.415280 22 1 0 -0.291357 -1.206634 1.689917 23 1 0 1.406100 -1.180878 2.186651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013690 1.0965764 1.0204451 ********************************************************************** 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 -- -1.17151 -1.08440 -1.06259 -0.97279 -0.94746 Alpha occ. eigenvalues -- -0.94618 -0.87280 -0.80635 -0.78568 -0.76375 Alpha occ. eigenvalues -- -0.65817 -0.64670 -0.62514 -0.59859 -0.57335 Alpha occ. eigenvalues -- -0.57102 -0.55780 -0.52556 -0.50528 -0.50144 Alpha occ. eigenvalues -- -0.49092 -0.48918 -0.47506 -0.46330 -0.43259 Alpha occ. eigenvalues -- -0.42480 -0.42240 -0.39344 -0.31017 -0.30196 Alpha virt. eigenvalues -- 0.01253 0.01687 0.05847 0.07834 0.08565 Alpha virt. eigenvalues -- 0.10839 0.15049 0.15316 0.15889 0.16767 Alpha virt. eigenvalues -- 0.17740 0.17857 0.18395 0.18476 0.19691 Alpha virt. eigenvalues -- 0.20345 0.20782 0.20863 0.21520 0.21771 Alpha virt. eigenvalues -- 0.22342 0.23076 0.23436 0.23744 0.23955 Alpha virt. eigenvalues -- 0.24056 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17151 -1.08440 -1.06259 -0.97279 -0.94746 1 1 C 1S 0.33014 -0.12078 0.00521 -0.35445 0.25745 2 1PX 0.15277 -0.02415 -0.00019 0.02359 -0.02990 3 1PY 0.00264 0.00205 0.24978 -0.00019 0.02493 4 1PZ -0.11620 0.04072 0.00454 -0.04356 0.00001 5 2 C 1S 0.29409 0.08369 0.15808 0.37569 -0.22185 6 1PX -0.12894 0.09692 -0.11631 0.00708 -0.00531 7 1PY -0.07505 -0.01473 0.10926 -0.08091 0.01670 8 1PZ 0.10279 -0.00664 0.08721 -0.05165 0.00210 9 3 C 1S 0.29575 0.07628 -0.15673 0.37179 -0.16214 10 1PX -0.13107 0.09870 0.11209 0.00511 0.03141 11 1PY 0.06789 0.02081 0.11650 0.08609 -0.06014 12 1PZ 0.10831 -0.00931 -0.08242 -0.04649 -0.00011 13 4 H 1S 0.10083 -0.04798 0.00186 -0.15890 0.12685 14 5 H 1S 0.07262 0.05452 0.06609 0.16594 -0.09730 15 6 H 1S 0.07248 0.05225 -0.06650 0.16183 -0.04200 16 7 H 1S 0.10714 -0.02875 0.00170 -0.18399 0.10292 17 8 O 1S 0.47310 -0.15620 -0.62050 -0.05334 0.01571 18 1PX 0.05579 0.03534 -0.05394 0.16767 -0.11049 19 1PY 0.21263 -0.05338 -0.08733 -0.04247 0.03545 20 1PZ -0.02984 -0.00542 0.03475 -0.15818 0.07899 21 9 O 1S 0.46650 -0.13897 0.62746 -0.05712 0.08512 22 1PX 0.05751 0.03731 0.05339 0.16928 -0.15058 23 1PY -0.20936 0.05174 -0.08986 0.05299 -0.05785 24 1PZ -0.03825 -0.00465 -0.03728 -0.15659 0.09396 25 10 C 1S 0.07406 0.34977 -0.05042 -0.03022 0.21995 26 1PX -0.01762 0.03491 0.01321 0.01896 0.13195 27 1PY 0.02533 0.10989 0.00067 -0.00084 0.02905 28 1PZ 0.00136 0.00616 0.00278 -0.12717 -0.13605 29 11 H 1S 0.02656 0.11177 -0.02692 -0.00650 0.08427 30 12 C 1S 0.05018 0.35188 -0.02143 0.11964 0.45291 31 1PX -0.02401 -0.09079 0.01019 -0.01273 -0.02293 32 1PY 0.00794 0.05725 0.01103 0.03151 0.01869 33 1PZ 0.01370 0.07656 -0.00511 -0.03869 0.00452 34 13 H 1S 0.01269 0.10544 -0.00837 0.05771 0.19669 35 14 C 1S 0.05060 0.35266 0.01053 0.13132 0.26819 36 1PX -0.02425 -0.09000 -0.00848 -0.01674 0.04061 37 1PY -0.00885 -0.06218 0.01274 -0.02229 -0.14753 38 1PZ 0.01350 0.07447 0.00338 -0.03662 -0.04817 39 15 H 1S 0.01284 0.10576 0.00501 0.06280 0.11311 40 16 C 1S 0.07642 0.35328 0.04203 -0.00547 -0.12515 41 1PX -0.01812 0.03882 -0.01596 0.01730 0.10753 42 1PY -0.02597 -0.10829 0.00410 0.00683 -0.03275 43 1PZ 0.00012 0.00238 -0.00304 -0.12893 -0.13295 44 17 H 1S 0.02771 0.11359 0.02503 0.00526 -0.08032 45 18 C 1S 0.08129 0.32373 0.02107 -0.29469 -0.36061 46 1PX -0.01133 0.03652 -0.00569 0.00511 0.01912 47 1PY -0.01241 -0.04693 0.01631 0.05882 -0.00198 48 1PZ -0.02419 -0.08055 -0.00940 -0.03768 -0.01104 49 19 H 1S 0.02518 0.12593 0.00735 -0.13501 -0.16118 50 20 H 1S 0.04758 0.11257 0.01964 -0.13728 -0.16909 51 21 C 1S 0.08058 0.32207 -0.02993 -0.30552 -0.18804 52 1PX -0.01135 0.03602 0.00381 0.00495 0.04221 53 1PY 0.01358 0.05186 0.01428 -0.05074 -0.09858 54 1PZ -0.02317 -0.07759 0.01182 -0.03546 -0.07229 55 22 H 1S 0.04749 0.11187 -0.02253 -0.14159 -0.09131 56 23 H 1S 0.02494 0.12475 -0.01098 -0.14013 -0.08041 6 7 8 9 10 O O O O O Eigenvalues -- -0.94618 -0.87280 -0.80635 -0.78568 -0.76375 1 1 C 1S 0.11764 0.43675 0.00131 -0.00014 0.04453 2 1PX -0.01338 -0.09986 -0.00211 -0.00095 -0.02726 3 1PY -0.06215 -0.00435 0.27522 0.10232 0.00708 4 1PZ 0.00088 0.07958 0.00688 0.00181 0.01786 5 2 C 1S -0.01291 0.25538 -0.33298 -0.09611 -0.04529 6 1PX 0.05424 0.11532 0.02523 0.02313 0.06247 7 1PY 0.07227 -0.21346 -0.23412 -0.06462 0.07502 8 1PZ 0.00393 -0.11660 0.02828 -0.01162 0.02775 9 3 C 1S -0.16174 0.25512 0.33774 0.09492 -0.03084 10 1PX -0.03875 0.11460 -0.02142 -0.02074 0.05813 11 1PY 0.03598 0.22006 -0.22968 -0.06704 -0.08583 12 1PZ 0.00339 -0.10553 -0.03929 0.00716 0.02149 13 4 H 1S 0.05769 0.23265 0.00068 0.00018 0.03305 14 5 H 1S 0.03551 0.10030 -0.25180 -0.05511 0.01594 15 6 H 1S -0.10093 0.09990 0.25327 0.05585 0.02819 16 7 H 1S 0.04904 0.23372 0.00099 -0.00052 0.02271 17 8 O 1S 0.10451 -0.37215 -0.11325 -0.04640 0.03289 18 1PX -0.10925 -0.09703 0.28384 0.11722 -0.00761 19 1PY 0.03895 0.16612 -0.05341 -0.02219 -0.03730 20 1PZ 0.06363 0.07671 -0.24529 -0.06979 0.02347 21 9 O 1S -0.06631 -0.37602 0.10745 0.04935 0.03654 22 1PX -0.00825 -0.09438 -0.28219 -0.11862 -0.02316 23 1PY -0.00037 -0.16950 -0.07004 -0.02536 0.03233 24 1PZ 0.01956 0.06733 0.24080 0.06853 0.03950 25 10 C 1S -0.40154 -0.02486 -0.06847 -0.06545 0.36050 26 1PX 0.01684 -0.03796 -0.01851 -0.17721 -0.02993 27 1PY 0.02843 -0.00077 0.00250 -0.01571 -0.14042 28 1PZ -0.04897 -0.01346 -0.10901 0.23964 -0.01610 29 11 H 1S -0.19966 -0.00843 -0.02032 -0.01845 0.25222 30 12 C 1S -0.08195 -0.07388 0.01501 -0.29207 -0.20141 31 1PX 0.07458 -0.02252 -0.00574 0.01540 -0.16957 32 1PY 0.19322 -0.01570 -0.00090 0.19862 -0.22978 33 1PZ -0.06511 -0.01165 -0.03035 0.01259 0.14876 34 13 H 1S -0.04016 -0.03279 0.01731 -0.18694 -0.14456 35 14 C 1S 0.36570 -0.07577 -0.00655 0.29936 -0.19733 36 1PX -0.07283 -0.02277 0.01181 -0.01859 -0.17669 37 1PY 0.12211 0.01393 -0.01123 0.19188 0.22130 38 1PZ 0.05500 -0.01230 0.02629 -0.00961 0.15713 39 15 H 1S 0.16211 -0.03362 -0.01278 0.19121 -0.14193 40 16 C 1S 0.43953 -0.03023 0.05246 0.05824 0.36284 41 1PX 0.07987 -0.03925 0.02407 0.17801 -0.02920 42 1PY 0.00626 -0.00147 -0.00936 -0.00493 0.13990 43 1PZ -0.05288 -0.01687 0.11163 -0.23934 -0.01047 44 17 H 1S 0.20142 -0.01189 0.00783 0.01275 0.25234 45 18 C 1S 0.10838 -0.02624 0.17494 -0.31662 -0.15307 46 1PX 0.03668 -0.02623 0.01085 0.02847 0.03905 47 1PY 0.14861 -0.00294 0.09106 -0.17300 0.15656 48 1PZ -0.08529 -0.00028 0.01211 -0.03277 -0.18545 49 19 H 1S 0.05484 -0.02157 0.10317 -0.17590 -0.10062 50 20 H 1S 0.04652 0.00664 0.09330 -0.19304 -0.08697 51 21 C 1S -0.31957 -0.02007 -0.16799 0.31900 -0.15219 52 1PX -0.01720 -0.02556 -0.01371 -0.02525 0.04334 53 1PY 0.10701 -0.00121 0.09753 -0.17243 -0.14868 54 1PZ 0.05888 -0.00118 -0.00205 0.02851 -0.19113 55 22 H 1S -0.14612 0.00959 -0.08976 0.19375 -0.08534 56 23 H 1S -0.14750 -0.01807 -0.09907 0.17798 -0.10123 11 12 13 14 15 O O O O O Eigenvalues -- -0.65817 -0.64670 -0.62514 -0.59859 -0.57335 1 1 C 1S -0.10138 0.00790 0.02806 0.00110 0.14256 2 1PX 0.30061 0.25254 -0.04693 -0.00756 -0.31510 3 1PY 0.00363 -0.00685 -0.00762 0.15924 -0.00657 4 1PZ -0.09163 0.41141 0.22262 -0.00655 0.14989 5 2 C 1S -0.07593 0.00821 0.04032 0.03915 -0.02115 6 1PX -0.07025 0.09649 0.14101 0.10453 -0.25173 7 1PY -0.26905 0.03666 0.08714 0.03352 0.18062 8 1PZ 0.22868 0.15565 -0.02540 -0.05829 0.21056 9 3 C 1S -0.07598 0.00835 0.03941 -0.04294 -0.02244 10 1PX -0.07475 0.09629 0.14592 -0.11068 -0.25072 11 1PY 0.25792 -0.04409 -0.08594 0.02673 -0.19102 12 1PZ 0.23958 0.15141 -0.03269 0.06789 0.20257 13 4 H 1S -0.21966 -0.23289 0.00028 0.00699 0.25588 14 5 H 1S -0.26915 -0.01809 0.08877 0.08922 -0.06871 15 6 H 1S -0.26855 -0.01350 0.09335 -0.09616 -0.07129 16 7 H 1S -0.10182 0.29953 0.15786 -0.00706 0.16033 17 8 O 1S -0.14650 -0.00881 0.12220 0.02277 -0.15562 18 1PX 0.08455 0.24081 0.01842 0.13175 0.32021 19 1PY 0.28278 -0.04364 -0.20450 -0.03554 0.01483 20 1PZ 0.08004 0.23491 0.10687 -0.12300 -0.29222 21 9 O 1S -0.14598 -0.00925 0.12223 -0.03077 -0.15340 22 1PX 0.08787 0.23848 0.02010 -0.13251 0.32309 23 1PY -0.28362 0.03457 0.19866 -0.05063 0.00529 24 1PZ 0.06711 0.23864 0.11087 0.10790 -0.29014 25 10 C 1S 0.03401 -0.01641 -0.05830 -0.21710 0.01232 26 1PX 0.02929 -0.10348 -0.02911 0.13618 -0.01145 27 1PY 0.12851 -0.10333 0.29958 0.17748 0.02534 28 1PZ 0.04890 -0.06311 -0.00468 0.00516 0.07379 29 11 H 1S -0.07670 0.07304 -0.21638 -0.24452 -0.01341 30 12 C 1S -0.01760 0.02941 -0.03380 0.23035 0.01709 31 1PX -0.07022 0.05644 -0.19289 0.13045 0.04282 32 1PY 0.05561 -0.02333 0.18782 -0.12397 0.07102 33 1PZ 0.13399 -0.15188 0.17046 -0.10831 0.04183 34 13 H 1S -0.10885 0.10799 -0.21978 0.25329 -0.01777 35 14 C 1S -0.01362 0.02287 -0.04124 -0.23034 0.02317 36 1PX -0.06818 0.05331 -0.18985 -0.12501 0.05083 37 1PY -0.06046 0.02666 -0.20410 -0.13134 -0.06710 38 1PZ 0.13142 -0.14858 0.16483 0.10314 0.03381 39 15 H 1S -0.10585 0.10150 -0.22647 -0.25246 -0.00850 40 16 C 1S 0.03335 -0.01012 -0.05235 0.21820 0.00574 41 1PX 0.03570 -0.11307 -0.02578 -0.14087 -0.00923 42 1PY -0.13311 0.10505 -0.29460 0.17386 -0.02810 43 1PZ 0.04409 -0.05835 -0.01672 0.00199 0.07264 44 17 H 1S -0.08000 0.07789 -0.20970 0.24455 -0.01621 45 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1PX 0.00469 -0.03579 -0.11746 -0.00382 -0.00393 53 1PY -0.00072 0.59412 0.10252 -0.00297 -0.02168 54 1PZ -0.00209 0.11480 0.40994 0.01512 0.01971 55 22 H 1S 0.00262 0.06990 -0.10324 -0.00026 0.00225 56 23 H 1S 0.00109 0.04051 -0.11391 -0.00054 -0.00330 41 42 43 44 45 V V V V V Eigenvalues -- 0.17740 0.17857 0.18395 0.18476 0.19691 1 1 C 1S -0.48919 0.01858 0.00062 -0.11036 0.05619 2 1PX 0.20752 -0.00939 -0.00050 0.47302 -0.00139 3 1PY 0.00920 -0.00578 0.01449 -0.00834 -0.00249 4 1PZ -0.33200 0.01066 0.00053 0.45786 0.09005 5 2 C 1S 0.00425 -0.03083 -0.00336 0.00308 0.03746 6 1PX -0.04749 -0.01499 0.01467 -0.00559 -0.00246 7 1PY 0.00984 0.04246 -0.00344 0.00560 0.03654 8 1PZ 0.04017 -0.01499 -0.02257 0.02100 -0.03792 9 3 C 1S 0.00617 0.02963 0.00275 0.00463 0.03591 10 1PX -0.04671 0.01811 -0.01352 -0.00446 0.00174 11 1PY -0.01087 0.04307 -0.00398 -0.00384 -0.03080 12 1PZ 0.04088 0.01305 0.02149 0.01962 -0.03344 13 4 H 1S 0.40938 -0.01738 -0.00066 0.61579 -0.01052 14 5 H 1S 0.03401 0.00031 -0.00779 0.00979 -0.07573 15 6 H 1S 0.03347 -0.00233 0.00798 0.00896 -0.06934 16 7 H 1S 0.60091 -0.02116 -0.00044 -0.38391 -0.13455 17 8 O 1S -0.03141 0.00200 -0.00325 -0.00698 0.00308 18 1PX -0.05069 0.00099 -0.01382 -0.06333 -0.00480 19 1PY -0.00848 -0.00668 -0.00023 -0.00106 0.00762 20 1PZ 0.05605 -0.00861 0.00685 -0.04833 -0.00477 21 9 O 1S -0.03132 0.00050 0.00356 -0.00712 0.00308 22 1PX -0.05026 0.00351 0.01439 -0.06458 -0.00455 23 1PY 0.00497 -0.00771 -0.00003 0.00198 -0.00753 24 1PZ 0.05651 0.00399 -0.00761 -0.04792 -0.00348 25 10 C 1S 0.02031 -0.16921 -0.03995 -0.00765 0.26321 26 1PX -0.00401 0.09108 0.19954 0.00580 0.14207 27 1PY 0.02784 -0.14932 0.12246 -0.01456 0.19874 28 1PZ 0.00716 -0.28138 -0.24137 0.00121 -0.10901 29 11 H 1S 0.01028 -0.02783 0.17746 -0.00733 -0.00462 30 12 C 1S -0.02316 -0.10489 0.11205 0.00789 -0.14377 31 1PX 0.00873 0.07404 0.12925 -0.00523 0.22741 32 1PY 0.00411 -0.23093 0.51073 -0.00504 0.11127 33 1PZ -0.00829 -0.03674 -0.06563 0.00151 -0.22750 34 13 H 1S 0.01188 -0.11800 0.03712 -0.00564 -0.12299 35 14 C 1S -0.01638 0.10459 -0.10714 0.00882 -0.15729 36 1PX 0.00369 -0.06158 -0.15041 -0.00625 0.23633 37 1PY -0.01786 -0.23455 0.50638 0.00288 -0.08234 38 1PZ -0.00684 0.02323 0.08729 0.00198 -0.23326 39 15 H 1S 0.01963 0.11155 -0.03811 -0.00456 -0.12298 40 16 C 1S 0.03299 0.16960 0.03204 -0.00643 0.26987 41 1PX -0.00941 -0.08059 -0.20489 0.00464 0.15312 42 1PY -0.03923 -0.16224 0.11389 0.01339 -0.18471 43 1PZ 0.02671 0.26918 0.24608 0.00415 -0.12097 44 17 H 1S 0.01101 0.02706 -0.17793 -0.00714 -0.01450 45 18 C 1S -0.06526 -0.27226 -0.02207 0.01387 -0.04327 46 1PX 0.08521 -0.08626 -0.07799 -0.04937 0.21910 47 1PY -0.02305 0.18602 -0.12653 0.00933 -0.02467 48 1PZ 0.04530 0.38661 0.15895 -0.00897 0.14340 49 19 H 1S -0.04438 -0.07624 0.00278 0.03090 -0.22256 50 20 H 1S 0.09516 -0.03911 -0.06854 -0.05163 0.24267 51 21 C 1S -0.04456 0.27668 0.02422 0.01602 -0.04814 52 1PX 0.08987 0.09045 0.08477 -0.04770 0.21347 53 1PY 0.03756 0.20054 -0.11971 -0.00829 0.01679 54 1PZ 0.02028 -0.38102 -0.16884 -0.01367 0.15175 55 22 H 1S 0.09772 0.04088 0.06942 -0.05086 0.24073 56 23 H 1S -0.03901 0.07403 -0.00063 0.03128 -0.22122 46 47 48 49 50 V V V V V Eigenvalues -- 0.20345 0.20782 0.20863 0.21520 0.21771 1 1 C 1S 0.04187 0.06959 0.02130 -0.00011 0.00100 2 1PX 0.00361 0.02580 0.00905 0.00058 -0.01269 3 1PY -0.00213 0.01762 -0.05407 0.00801 -0.00113 4 1PZ 0.07330 -0.00890 -0.00571 -0.00130 0.02473 5 2 C 1S 0.00011 -0.32044 0.00603 -0.02169 0.05680 6 1PX 0.01190 -0.07881 0.08506 -0.03333 0.01145 7 1PY 0.00098 -0.37947 0.26277 -0.05287 0.06154 8 1PZ 0.00136 0.25470 -0.22563 0.02476 -0.03788 9 3 C 1S -0.00066 -0.25224 -0.19051 0.01763 0.05607 10 1PX 0.00982 -0.02543 -0.12890 0.03245 0.01426 11 1PY 0.00364 0.15932 0.42194 -0.04720 -0.05917 12 1PZ 0.00459 0.07557 0.34519 -0.02390 -0.03898 13 4 H 1S -0.00201 -0.02091 -0.00623 0.00017 -0.00429 14 5 H 1S -0.00866 0.62907 -0.31288 0.06980 -0.10722 15 6 H 1S -0.00291 0.32881 0.62165 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-0.04259 -0.04795 -0.39260 -0.18467 36 1PX -0.17141 0.02476 0.03292 0.13105 -0.03382 37 1PY 0.04149 -0.01741 -0.02032 0.01295 -0.08467 38 1PZ 0.19634 -0.00512 -0.02887 -0.08086 0.03903 39 15 H 1S 0.14875 0.01698 0.01675 0.19233 0.21947 40 16 C 1S -0.23753 -0.01747 0.05170 0.33640 -0.15488 41 1PX -0.14572 0.01272 0.02706 0.12586 0.12098 42 1PY 0.08469 -0.11579 -0.00934 0.01496 -0.32480 43 1PZ 0.02264 -0.01148 -0.03201 -0.13876 -0.01360 44 17 H 1S 0.08124 0.10605 -0.02062 -0.26133 0.41735 45 18 C 1S 0.07234 -0.02679 -0.00574 -0.08736 -0.13440 46 1PX 0.34816 0.01173 0.01563 0.11102 -0.02956 47 1PY 0.04336 0.00257 -0.01740 -0.01275 -0.04048 48 1PZ 0.02574 0.01890 0.00051 0.06243 -0.08666 49 19 H 1S -0.31910 -0.00257 -0.00136 -0.04582 0.16510 50 20 H 1S 0.26498 0.02264 0.02903 0.16473 0.09681 51 21 C 1S 0.06993 -0.02493 -0.00906 0.10004 -0.12845 52 1PX 0.34854 0.02180 -0.01225 -0.10886 -0.05693 53 1PY -0.03677 0.00886 -0.01616 -0.01671 0.04303 54 1PZ 0.03503 0.01742 0.00924 -0.06017 -0.09962 55 22 H 1S 0.26649 0.03875 -0.01802 -0.17522 0.06934 56 23 H 1S -0.31949 -0.00590 0.00303 0.03289 0.18769 51 52 53 54 55 V V V V V Eigenvalues -- 0.22342 0.23076 0.23436 0.23744 0.23955 1 1 C 1S 0.00042 0.02543 0.00143 0.00118 -0.00216 2 1PX 0.00047 -0.00860 -0.00071 -0.00036 0.00108 3 1PY -0.00766 -0.00020 -0.00140 -0.01291 -0.00178 4 1PZ -0.00030 0.02573 0.00179 0.00118 -0.00298 5 2 C 1S -0.00274 -0.01519 0.00593 -0.00630 -0.00301 6 1PX 0.00118 -0.00382 0.01423 0.01218 -0.00296 7 1PY 0.00048 -0.01480 0.02372 0.00532 0.00829 8 1PZ -0.00182 0.00124 -0.00652 -0.00459 -0.00686 9 3 C 1S -0.00154 -0.01468 -0.00712 0.00575 0.00502 10 1PX -0.00246 -0.00176 -0.01458 -0.01161 0.00141 11 1PY 0.00459 0.01112 0.02398 0.00537 0.00624 12 1PZ 0.00431 0.00028 0.00712 0.00467 0.00771 13 4 H 1S 0.00008 -0.01345 -0.00083 -0.00055 0.00115 14 5 H 1S -0.00350 0.02228 -0.03135 -0.00435 -0.00620 15 6 H 1S 0.01080 0.01769 0.03248 0.00511 0.00419 16 7 H 1S -0.00019 -0.05403 -0.00357 -0.00295 0.00564 17 8 O 1S -0.00013 0.00142 -0.00105 -0.00080 -0.00026 18 1PX 0.00363 0.00145 0.00098 0.00737 0.00019 19 1PY -0.00475 0.00064 -0.00280 -0.00790 -0.00255 20 1PZ 0.00351 -0.01090 -0.00249 0.01194 0.00205 21 9 O 1S 0.00010 0.00123 0.00119 0.00100 -0.00018 22 1PX -0.00259 0.00197 -0.00113 -0.00733 0.00026 23 1PY -0.00380 0.00083 -0.00333 -0.00768 -0.00150 24 1PZ -0.00412 -0.01062 0.00091 -0.01313 0.00065 25 10 C 1S 0.11222 0.17049 0.18976 0.10145 -0.04575 26 1PX 0.07528 0.02575 -0.06384 0.07526 -0.07287 27 1PY -0.06598 -0.18203 -0.25428 0.00398 -0.31092 28 1PZ -0.00506 -0.04085 0.03467 -0.09079 -0.04189 29 11 H 1S -0.12899 -0.27399 -0.33317 -0.05272 -0.22383 30 12 C 1S -0.04704 -0.21818 0.30807 -0.02896 0.04677 31 1PX 0.00089 -0.09569 0.12687 0.12142 -0.23770 32 1PY 0.09599 0.16461 0.13730 0.02118 0.23507 33 1PZ -0.01742 0.12403 -0.15907 -0.11539 0.29780 34 13 H 1S 0.06804 0.34173 -0.31341 -0.09406 0.33902 35 14 C 1S 0.05231 -0.18784 -0.32203 0.03405 -0.07888 36 1PX -0.00369 -0.07308 -0.13839 -0.12185 0.22793 37 1PY 0.09693 -0.18471 0.11451 0.01691 0.22725 38 1PZ 0.02027 0.09478 0.17285 0.11326 -0.27803 39 15 H 1S -0.07341 0.30547 0.33849 0.08768 -0.30091 40 16 C 1S -0.10040 0.19330 -0.17121 -0.09802 0.05106 41 1PX -0.08033 0.01895 0.06703 -0.08024 0.10146 42 1PY -0.05006 0.20833 -0.23114 0.00074 -0.30490 43 1PZ 0.00351 -0.02863 -0.04311 0.09725 0.00034 44 17 H 1S 0.10403 -0.30819 0.30298 0.04772 0.21738 45 18 C 1S 0.07864 -0.19200 0.04263 -0.37851 -0.13563 46 1PX 0.42644 0.03323 -0.05813 0.12504 -0.06912 47 1PY 0.02063 -0.12618 0.09434 -0.05536 0.06638 48 1PZ 0.14891 -0.10580 -0.01774 -0.21398 0.03352 49 19 H 1S -0.41113 0.18615 -0.01066 0.29763 0.08581 50 20 H 1S 0.27006 0.20969 -0.09895 0.39675 0.01019 51 21 C 1S -0.07521 -0.19066 -0.07209 0.36125 0.18761 52 1PX -0.42167 0.03568 0.06176 -0.12236 0.05765 53 1PY 0.01809 0.12104 0.11371 -0.05583 0.03826 54 1PZ -0.15073 -0.10451 0.01017 0.20489 -0.01708 55 22 H 1S -0.27143 0.20866 0.12990 -0.37827 -0.05972 56 23 H 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0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 0.94794 42 1PY 0.00000 1.04532 43 1PZ 0.00000 0.00000 0.96408 44 17 H 1S 0.00000 0.00000 0.00000 0.86989 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.08588 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.14055 47 1PY 0.00000 0.99855 48 1PZ 0.00000 0.00000 1.03351 49 19 H 1S 0.00000 0.00000 0.00000 0.86184 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85714 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.08540 52 1PX 0.00000 1.13886 53 1PY 0.00000 0.00000 1.00061 54 1PZ 0.00000 0.00000 0.00000 1.03207 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85685 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86202 Gross orbital populations: 1 1 1 C 1S 1.12628 2 1PX 0.96450 3 1PY 0.69090 4 1PZ 1.01039 5 2 C 1S 1.12970 6 1PX 0.90900 7 1PY 0.98047 8 1PZ 0.97656 9 3 C 1S 1.12905 10 1PX 0.91216 11 1PY 0.97495 12 1PZ 0.98152 13 4 H 1S 0.87209 14 5 H 1S 0.81951 15 6 H 1S 0.81837 16 7 H 1S 0.87577 17 8 O 1S 1.85750 18 1PX 1.48689 19 1PY 1.39792 20 1PZ 1.67913 21 9 O 1S 1.85794 22 1PX 1.48680 23 1PY 1.39277 24 1PZ 1.68799 25 10 C 1S 1.12076 26 1PX 0.95302 27 1PY 1.04610 28 1PZ 0.96783 29 11 H 1S 0.86967 30 12 C 1S 1.10257 31 1PX 1.02452 32 1PY 1.00055 33 1PZ 1.07120 34 13 H 1S 0.85837 35 14 C 1S 1.10291 36 1PX 1.02588 37 1PY 1.00438 38 1PZ 1.07487 39 15 H 1S 0.85771 40 16 C 1S 1.12099 41 1PX 0.94794 42 1PY 1.04532 43 1PZ 0.96408 44 17 H 1S 0.86989 45 18 C 1S 1.08588 46 1PX 1.14055 47 1PY 0.99855 48 1PZ 1.03351 49 19 H 1S 0.86184 50 20 H 1S 0.85714 51 21 C 1S 1.08540 52 1PX 1.13886 53 1PY 1.00061 54 1PZ 1.03207 55 22 H 1S 0.85685 56 23 H 1S 0.86202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.792065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.995735 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997678 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872088 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819510 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818374 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875774 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.421439 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.087705 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869670 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858371 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.208047 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857714 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.078327 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869889 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258495 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861844 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857138 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.256935 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856852 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862025 Mulliken charges: 1 1 C 0.207935 2 C 0.004265 3 C 0.002322 4 H 0.127912 5 H 0.180490 6 H 0.181626 7 H 0.124226 8 O -0.421439 9 O -0.425501 10 C -0.087705 11 H 0.130330 12 C -0.198825 13 H 0.141629 14 C -0.208047 15 H 0.142286 16 C -0.078327 17 H 0.130111 18 C -0.258495 19 H 0.138156 20 H 0.142862 21 C -0.256935 22 H 0.143148 23 H 0.137975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460074 2 C 0.184755 3 C 0.183949 8 O -0.421439 9 O -0.425501 10 C 0.042625 12 C -0.057196 14 C -0.065760 16 C 0.051784 18 C 0.022522 21 C 0.024188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1499 Y= -0.0208 Z= 0.2425 Tot= 0.2858 N-N= 3.833752227170D+02 E-N=-6.904458814045D+02 KE=-3.755580538516D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171510 -1.026135 2 O -1.084401 -1.115712 3 O -1.062594 -0.869149 4 O -0.972790 -0.972746 5 O -0.947462 -0.970483 6 O -0.946180 -0.980867 7 O -0.872805 -0.803908 8 O -0.806347 -0.746342 9 O -0.785678 -0.808400 10 O -0.763749 -0.793221 11 O -0.658169 -0.623702 12 O -0.646702 -0.616136 13 O -0.625143 -0.620671 14 O -0.598594 -0.642041 15 O -0.573352 -0.471953 16 O -0.571017 -0.540610 17 O -0.557799 -0.580238 18 O -0.525558 -0.500303 19 O -0.505283 -0.527874 20 O -0.501438 -0.460628 21 O -0.490915 -0.517797 22 O -0.489184 -0.345225 23 O -0.475057 -0.409139 24 O -0.463300 -0.467861 25 O -0.432586 -0.424875 26 O -0.424802 -0.432193 27 O -0.422398 -0.444379 28 O -0.393441 -0.390796 29 O -0.310168 -0.372395 30 O -0.301961 -0.302123 31 V 0.012527 -0.289590 32 V 0.016867 -0.291906 33 V 0.058471 -0.187471 34 V 0.078343 -0.152129 35 V 0.085645 -0.259087 36 V 0.108389 -0.134036 37 V 0.150491 -0.219201 38 V 0.153159 -0.229805 39 V 0.158890 -0.127485 40 V 0.167672 -0.188243 41 V 0.177404 -0.273269 42 V 0.178569 -0.223695 43 V 0.183951 -0.188398 44 V 0.184759 -0.246009 45 V 0.196905 -0.239622 46 V 0.203450 -0.255226 47 V 0.207820 -0.257530 48 V 0.208629 -0.241348 49 V 0.215196 -0.267986 50 V 0.217708 -0.266160 51 V 0.223418 -0.252548 52 V 0.230762 -0.265177 53 V 0.234361 -0.248507 54 V 0.237441 -0.265615 55 V 0.239552 -0.210148 56 V 0.240562 -0.246951 Total kinetic energy from orbitals=-3.755580538516D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|SB6014|03-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=gr id=ultrafine pop=full||EX2_REACTANTSOPTPM6_EXO||0,1|C,-2.229779903,0.2 124117099,-1.3134684031|C,-4.259414513,-0.0361952212,-2.3836195981|C,- 3.9447873178,1.3165783899,-2.3890082964|H,-1.2840488127,-0.0038667504, -1.828146839|H,-4.8041825028,-0.6610747924,-3.065448337|H,-4.181948238 2,2.1263306652,-3.0499731338|H,-2.1914636256,0.2054791742,-0.216737434 5|O,-2.7002879427,1.5151036056,-1.7546243979|O,-3.2191318801,-0.756383 7755,-1.7521570227|C,-5.3318584501,2.3224045371,-1.0214347271|H,-4.950 2650932,3.3365738768,-1.1379597382|C,-6.4652590677,1.9087733259,-1.687 8527308|H,-7.0208890519,2.5809147826,-2.3343999085|C,-6.7693792955,0.5 22972163,-1.6954069986|H,-7.5550293322,0.1509417074,-2.3449079319|C,-5 .9069837617,-0.333147881,-1.0405462421|H,-5.9935983123,-1.4139613381,- 1.1576069298|C,-5.1942729631,0.1065344099,0.2133039675|H,-5.8538079627 ,-0.1279799558,1.0753659035|H,-4.2783136707,-0.4996627734,0.3619877695 |C,-4.8562858393,1.6095242916,0.2172574846|H,-3.7660258467,1.763696400 9,0.3479760918|H,-5.3355722369,2.0956943579,1.0930071724||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0060014|RMSD=6.944e-009|RMSF=2.739e-003|D ipole=0.0721093,-0.0106088,0.0856372|PG=C01 [X(C9H12O2)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 4 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:27:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.chk" ----------------------- EX2_REACTANTSOPTPM6_EXO ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.229779903,0.2124117099,-1.3134684031 C,0,-4.259414513,-0.0361952212,-2.3836195981 C,0,-3.9447873178,1.3165783899,-2.3890082964 H,0,-1.2840488127,-0.0038667504,-1.828146839 H,0,-4.8041825028,-0.6610747924,-3.065448337 H,0,-4.1819482382,2.1263306652,-3.0499731338 H,0,-2.1914636256,0.2054791742,-0.2167374345 O,0,-2.7002879427,1.5151036056,-1.7546243979 O,0,-3.2191318801,-0.7563837755,-1.7521570227 C,0,-5.3318584501,2.3224045371,-1.0214347271 H,0,-4.9502650932,3.3365738768,-1.1379597382 C,0,-6.4652590677,1.9087733259,-1.6878527308 H,0,-7.0208890519,2.5809147826,-2.3343999085 C,0,-6.7693792955,0.522972163,-1.6954069986 H,0,-7.5550293322,0.1509417074,-2.3449079319 C,0,-5.9069837617,-0.333147881,-1.0405462421 H,0,-5.9935983123,-1.4139613381,-1.1576069298 C,0,-5.1942729631,0.1065344099,0.2133039675 H,0,-5.8538079627,-0.1279799558,1.0753659035 H,0,-4.2783136707,-0.4996627734,0.3619877695 C,0,-4.8562858393,1.6095242916,0.2172574846 H,0,-3.7660258467,1.7636964009,0.3479760918 H,0,-5.3355722369,2.0956943579,1.0930071724 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0974 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4536 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4525 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3889 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4141 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1463 frozen, calculate D2E/DX2 analyt! ! R9 R(3,6) 1.0718 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4109 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.1922 frozen, calculate D2E/DX2 analyt! ! R12 R(9,20) 2.3785 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0898 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3783 calculate D2E/DX2 analytically ! ! R15 R(10,21) 1.5062 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.4188 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.3804 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0906 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.5078 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1105 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1084 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.5405 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.1088 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.1104 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9154 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.24 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.28 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.6786 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7474 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.5945 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.807 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.3379 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 111.133 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 133.4806 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 109.5798 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 111.4779 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 107.2094 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 107.2329 calculate D2E/DX2 analytically ! ! A15 A(1,9,20) 87.8725 calculate D2E/DX2 analytically ! ! A16 A(2,9,20) 90.8223 calculate D2E/DX2 analytically ! ! A17 A(11,10,12) 121.0299 calculate D2E/DX2 analytically ! ! A18 A(11,10,21) 114.6962 calculate D2E/DX2 analytically ! ! A19 A(12,10,21) 121.0119 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 121.5351 calculate D2E/DX2 analytically ! ! A21 A(10,12,14) 118.161 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 119.4632 calculate D2E/DX2 analytically ! ! A23 A(12,14,15) 119.5545 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 117.991 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 121.5769 calculate D2E/DX2 analytically ! ! A26 A(14,16,17) 120.9376 calculate D2E/DX2 analytically ! ! A27 A(14,16,18) 120.5943 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 114.5696 calculate D2E/DX2 analytically ! ! A29 A(16,18,19) 107.6523 calculate D2E/DX2 analytically ! ! A30 A(16,18,20) 110.0405 calculate D2E/DX2 analytically ! ! A31 A(16,18,21) 112.9758 calculate D2E/DX2 analytically ! ! A32 A(19,18,20) 105.734 calculate D2E/DX2 analytically ! ! A33 A(19,18,21) 109.5332 calculate D2E/DX2 analytically ! ! A34 A(20,18,21) 110.6056 calculate D2E/DX2 analytically ! ! A35 A(9,20,18) 107.9262 calculate D2E/DX2 analytically ! ! A36 A(10,21,18) 112.9777 calculate D2E/DX2 analytically ! ! A37 A(10,21,22) 109.9738 calculate D2E/DX2 analytically ! ! A38 A(10,21,23) 107.7634 calculate D2E/DX2 analytically ! ! A39 A(18,21,22) 110.5898 calculate D2E/DX2 analytically ! ! A40 A(18,21,23) 109.5413 calculate D2E/DX2 analytically ! ! A41 A(22,21,23) 105.6968 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 118.1886 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -115.1445 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 1.9047 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -118.4193 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,20) 151.3795 calculate D2E/DX2 analytically ! ! D6 D(7,1,9,2) 114.8415 calculate D2E/DX2 analytically ! ! D7 D(7,1,9,20) 24.6402 calculate D2E/DX2 analytically ! ! D8 D(8,1,9,2) -2.1621 calculate D2E/DX2 analytically ! ! D9 D(8,1,9,20) -92.3634 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,6) 2.5931 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,8) -148.2014 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) 150.3574 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,8) -0.4371 calculate D2E/DX2 analytically ! ! D14 D(3,2,9,1) 1.6353 calculate D2E/DX2 analytically ! ! D15 D(3,2,9,20) 89.6628 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,1) 156.8294 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,20) -115.1432 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,1) -0.9413 calculate D2E/DX2 analytically ! ! D19 D(6,3,8,1) -158.5781 calculate D2E/DX2 analytically ! ! D20 D(1,9,20,18) 105.2464 calculate D2E/DX2 analytically ! ! D21 D(2,9,20,18) -1.9687 calculate D2E/DX2 analytically ! ! D22 D(11,10,12,13) -1.0043 calculate D2E/DX2 analytically ! ! D23 D(11,10,12,14) 168.4374 calculate D2E/DX2 analytically ! ! D24 D(21,10,12,13) 157.5131 calculate D2E/DX2 analytically ! ! D25 D(21,10,12,14) -33.0452 calculate D2E/DX2 analytically ! ! D26 D(11,10,21,18) -169.0945 calculate D2E/DX2 analytically ! ! D27 D(11,10,21,22) -45.0014 calculate D2E/DX2 analytically ! ! D28 D(11,10,21,23) 69.7517 calculate D2E/DX2 analytically ! ! D29 D(12,10,21,18) 31.112 calculate D2E/DX2 analytically ! ! D30 D(12,10,21,22) 155.2051 calculate D2E/DX2 analytically ! ! D31 D(12,10,21,23) -90.0418 calculate D2E/DX2 analytically ! ! D32 D(10,12,14,15) -169.823 calculate D2E/DX2 analytically ! ! D33 D(10,12,14,16) -0.3745 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,15) -0.1563 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,16) 169.2921 calculate D2E/DX2 analytically ! ! D36 D(12,14,16,17) -169.3336 calculate D2E/DX2 analytically ! ! D37 D(12,14,16,18) 34.0952 calculate D2E/DX2 analytically ! ! D38 D(15,14,16,17) -0.1101 calculate D2E/DX2 analytically ! ! D39 D(15,14,16,18) -156.6813 calculate D2E/DX2 analytically ! ! D40 D(14,16,18,19) 88.1744 calculate D2E/DX2 analytically ! ! D41 D(14,16,18,20) -157.0547 calculate D2E/DX2 analytically ! ! D42 D(14,16,18,21) -32.8917 calculate D2E/DX2 analytically ! ! D43 D(17,16,18,19) -69.8017 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,20) 44.9692 calculate D2E/DX2 analytically ! ! D45 D(17,16,18,21) 169.1323 calculate D2E/DX2 analytically ! ! D46 D(16,18,20,9) 41.8703 calculate D2E/DX2 analytically ! ! D47 D(19,18,20,9) 157.854 calculate D2E/DX2 analytically ! ! D48 D(21,18,20,9) -83.654 calculate D2E/DX2 analytically ! ! D49 D(16,18,21,10) 1.0182 calculate D2E/DX2 analytically ! ! D50 D(16,18,21,22) -122.7364 calculate D2E/DX2 analytically ! ! D51 D(16,18,21,23) 121.1591 calculate D2E/DX2 analytically ! ! D52 D(19,18,21,10) -118.9749 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,22) 117.2705 calculate D2E/DX2 analytically ! ! D54 D(19,18,21,23) 1.166 calculate D2E/DX2 analytically ! ! D55 D(20,18,21,10) 124.871 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,22) 1.1164 calculate D2E/DX2 analytically ! ! D57 D(20,18,21,23) -114.9881 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229780 0.212412 -1.313468 2 6 0 -4.259415 -0.036195 -2.383620 3 6 0 -3.944787 1.316578 -2.389008 4 1 0 -1.284049 -0.003867 -1.828147 5 1 0 -4.804183 -0.661075 -3.065448 6 1 0 -4.181948 2.126331 -3.049973 7 1 0 -2.191464 0.205479 -0.216737 8 8 0 -2.700288 1.515104 -1.754624 9 8 0 -3.219132 -0.756384 -1.752157 10 6 0 -5.331858 2.322405 -1.021435 11 1 0 -4.950265 3.336574 -1.137960 12 6 0 -6.465259 1.908773 -1.687853 13 1 0 -7.020889 2.580915 -2.334400 14 6 0 -6.769379 0.522972 -1.695407 15 1 0 -7.555029 0.150942 -2.344908 16 6 0 -5.906984 -0.333148 -1.040546 17 1 0 -5.993598 -1.413961 -1.157607 18 6 0 -5.194273 0.106534 0.213304 19 1 0 -5.853808 -0.127980 1.075366 20 1 0 -4.278314 -0.499663 0.361988 21 6 0 -4.856286 1.609524 0.217257 22 1 0 -3.766026 1.763696 0.347976 23 1 0 -5.335572 2.095694 1.093007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307909 0.000000 3 C 2.305910 1.388890 0.000000 4 H 1.098216 3.026945 3.022858 0.000000 5 H 3.234186 1.073376 2.259921 3.788691 0.000000 6 H 3.238749 2.264188 1.071830 3.798476 2.856054 7 H 1.097422 3.005030 3.004571 1.861147 3.961360 8 O 1.453617 2.287584 1.410898 2.078078 3.298543 9 O 1.452525 1.414074 2.286772 2.077644 2.060632 10 C 3.763010 2.927230 2.192239 4.737836 3.654803 11 H 4.146352 3.661218 2.580017 5.007599 4.440467 12 C 4.577891 3.022043 2.682367 5.524746 3.355751 13 H 5.441216 3.804922 3.326249 6.312585 3.994836 14 C 4.566212 2.661997 3.014832 5.512171 2.672261 15 H 5.424567 3.301151 3.794009 6.294140 2.957314 16 C 3.727459 2.146278 2.896578 4.701092 2.328934 17 H 4.103134 2.531549 3.629025 4.961638 2.370951 18 C 3.336235 2.763755 3.130088 4.412433 3.389928 19 H 4.353846 3.809868 4.211057 5.415578 4.304910 20 H 2.740565 2.784514 3.313299 3.742743 3.471298 21 C 3.345681 3.135157 2.776557 4.421265 3.991803 22 H 2.743526 3.308271 2.779020 3.744329 4.313786 23 H 4.357043 4.217820 3.829587 5.418131 5.017460 6 7 8 9 10 6 H 0.000000 7 H 3.959662 0.000000 8 O 2.060787 2.083054 0.000000 9 O 3.304752 2.082978 2.329991 0.000000 10 C 2.340023 3.871820 2.848590 3.804800 0.000000 11 H 2.389727 4.273569 2.959802 4.486242 1.089831 12 C 2.667623 4.830188 3.786085 4.200540 1.378333 13 H 2.962816 5.783644 4.487726 5.092144 2.154885 14 C 3.331727 4.821263 4.188715 3.774153 2.399721 15 H 3.972021 5.770608 5.077193 4.469295 3.377769 16 C 3.614219 3.843679 3.769461 2.812484 2.717185 17 H 4.404179 4.238402 4.447667 2.912655 3.796956 18 C 3.969050 3.035060 3.475165 2.916993 2.540392 19 H 4.989534 3.897883 4.544585 3.915520 3.267015 20 H 4.306577 2.277519 3.321068 2.378525 3.314797 21 C 3.375887 3.043184 2.923279 3.486601 1.506229 22 H 3.442463 2.286086 2.370343 3.325726 2.153897 23 H 4.300706 3.895352 3.923113 4.550673 2.126564 11 12 13 14 15 11 H 0.000000 12 C 2.153184 0.000000 13 H 2.507982 1.085598 0.000000 14 C 3.396510 1.418799 2.169492 0.000000 15 H 4.288330 2.170090 2.488008 1.085129 0.000000 16 C 3.793634 2.399352 3.377366 1.380402 2.156793 17 H 4.863796 3.397674 4.289429 2.154710 2.509317 18 C 3.509788 2.911678 3.993730 2.509494 3.481320 19 H 4.209315 3.486777 4.508513 2.989848 3.830173 20 H 4.173496 3.845145 4.927696 3.388814 4.299702 21 C 2.197304 2.511531 3.484259 2.915271 3.996920 22 H 2.466652 3.384007 4.296175 3.838612 4.920279 23 H 2.581755 3.007377 3.850046 3.507779 4.530708 16 17 18 19 20 16 C 0.000000 17 H 1.090579 0.000000 18 C 1.507786 2.197777 0.000000 19 H 2.126501 2.580592 1.110466 0.000000 20 H 2.155782 2.467248 1.108406 1.768965 0.000000 21 C 2.541655 3.510726 1.540529 2.179523 2.191727 22 H 3.302794 4.162495 2.191851 2.909703 2.320653 23 H 3.282961 4.220894 2.179587 2.283332 2.896215 21 22 23 21 C 0.000000 22 H 1.108839 0.000000 23 H 1.110412 1.768833 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 -2.370213 -0.019862 0.349445 2 6 0 -0.633603 0.714997 -0.981199 3 6 0 -0.630980 -0.673449 -1.016247 4 1 0 -3.406553 -0.018228 -0.013974 5 1 0 -0.353012 1.463241 -1.697813 6 1 0 -0.318542 -1.392173 -1.747435 7 1 0 -2.244188 -0.044807 1.439322 8 8 0 -1.688642 -1.168406 -0.224412 9 8 0 -1.703135 1.160922 -0.170732 10 6 0 1.136757 -1.358261 0.084684 11 1 0 0.981611 -2.430639 -0.032214 12 6 0 2.033996 -0.679221 -0.711348 13 1 0 2.623947 -1.190539 -1.465692 14 6 0 2.011843 0.739175 -0.685802 15 1 0 2.586352 1.296734 -1.418312 16 6 0 1.086251 1.358074 0.130136 17 1 0 0.907386 2.431689 0.061424 18 6 0 0.687887 0.739082 1.446028 19 1 0 1.398831 1.102229 2.217920 20 1 0 -0.308588 1.113028 1.755488 21 6 0 0.703434 -0.801061 1.415280 22 1 0 -0.291357 -1.206634 1.689917 23 1 0 1.406100 -1.180878 2.186651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013690 1.0965764 1.0204451 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.479053037899 -0.037534233186 0.660355924532 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 -1.197335659185 1.351147920716 -1.854196868336 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 -1.192379328311 -1.272633558793 -1.920427877651 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 H4 Shell 4 S 6 bf 13 - 13 -6.437452421547 -0.034446533451 -0.026407141787 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 H5 Shell 5 S 6 bf 14 - 14 -0.667096040679 2.765125674999 -3.208401084947 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 H6 Shell 6 S 6 bf 15 - 15 -0.601957823074 -2.630826276764 -3.302173366149 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 H7 Shell 7 S 6 bf 16 - 16 -4.240900663481 -0.084673257296 2.719923793430 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 O8 Shell 8 SP 6 bf 17 - 20 -3.191071367635 -2.207966670642 -0.424077377974 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 O9 Shell 9 SP 6 bf 21 - 24 -3.218458539537 2.193825141986 -0.322637290464 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 C10 Shell 10 SP 6 bf 25 - 28 2.148158992323 -2.566741058215 0.160030228532 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 H11 Shell 11 S 6 bf 29 - 29 1.854975881510 -4.593242755834 -0.060874799195 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 C12 Shell 12 SP 6 bf 30 - 33 3.843694905265 -1.283542041221 -1.344253570197 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 H13 Shell 13 S 6 bf 34 - 34 4.958540436438 -2.249793544420 -2.769755665011 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 3.801832537516 1.396838247518 -1.295977057860 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 4.887497362376 2.450471349458 -2.680221506593 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 C16 Shell 16 SP 6 bf 40 - 43 2.052717578651 2.566388369045 0.245921081868 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 H17 Shell 17 S 6 bf 44 - 44 1.714710266841 4.595226320370 0.116074687488 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 C18 Shell 18 SP 6 bf 45 - 48 1.299917424517 1.396663360488 2.732596943798 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 H19 Shell 19 S 6 bf 49 - 49 2.643406757386 2.082911105653 4.191261606124 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -0.583147113570 2.103318887803 3.317391967332 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 C21 Shell 21 SP 6 bf 51 - 54 1.329297046655 -1.513786291603 2.674492174244 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 H22 Shell 22 S 6 bf 55 - 55 -0.550584920664 -2.280207681744 3.193480896583 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 2.657144778655 -2.231535348022 4.132172086658 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 383.3752227170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_REACTANTSOPTPM6_EXO.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=911121. 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) = -0.600141925963E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.20D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.67D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.38D-03 Max=4.86D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.55D-04 Max=2.74D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=5.05D-05 Max=6.87D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=3.17D-06 Max=4.91D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.61D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.92D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.75D-09 Max=2.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17151 -1.08440 -1.06259 -0.97279 -0.94746 Alpha occ. eigenvalues -- -0.94618 -0.87280 -0.80635 -0.78568 -0.76375 Alpha occ. eigenvalues -- -0.65817 -0.64670 -0.62514 -0.59859 -0.57335 Alpha occ. eigenvalues -- -0.57102 -0.55780 -0.52556 -0.50528 -0.50144 Alpha occ. eigenvalues -- -0.49092 -0.48918 -0.47506 -0.46330 -0.43259 Alpha occ. eigenvalues -- -0.42480 -0.42240 -0.39344 -0.31017 -0.30196 Alpha virt. eigenvalues -- 0.01253 0.01687 0.05847 0.07834 0.08565 Alpha virt. eigenvalues -- 0.10839 0.15049 0.15316 0.15889 0.16767 Alpha virt. eigenvalues -- 0.17740 0.17857 0.18395 0.18476 0.19691 Alpha virt. eigenvalues -- 0.20345 0.20782 0.20863 0.21520 0.21771 Alpha virt. eigenvalues -- 0.22342 0.23076 0.23436 0.23744 0.23955 Alpha virt. eigenvalues -- 0.24056 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17151 -1.08440 -1.06259 -0.97279 -0.94746 1 1 C 1S 0.33014 -0.12078 0.00521 -0.35445 0.25745 2 1PX 0.15277 -0.02415 -0.00019 0.02359 -0.02990 3 1PY 0.00264 0.00205 0.24978 -0.00019 0.02493 4 1PZ -0.11620 0.04072 0.00454 -0.04356 0.00001 5 2 C 1S 0.29409 0.08369 0.15808 0.37569 -0.22185 6 1PX -0.12894 0.09692 -0.11631 0.00708 -0.00531 7 1PY -0.07505 -0.01473 0.10926 -0.08091 0.01670 8 1PZ 0.10279 -0.00664 0.08721 -0.05165 0.00210 9 3 C 1S 0.29575 0.07628 -0.15673 0.37179 -0.16214 10 1PX -0.13107 0.09870 0.11209 0.00511 0.03141 11 1PY 0.06789 0.02081 0.11650 0.08609 -0.06014 12 1PZ 0.10831 -0.00931 -0.08242 -0.04649 -0.00011 13 4 H 1S 0.10083 -0.04798 0.00186 -0.15890 0.12685 14 5 H 1S 0.07262 0.05452 0.06609 0.16594 -0.09730 15 6 H 1S 0.07248 0.05225 -0.06650 0.16183 -0.04200 16 7 H 1S 0.10714 -0.02875 0.00170 -0.18399 0.10292 17 8 O 1S 0.47310 -0.15620 -0.62050 -0.05334 0.01571 18 1PX 0.05579 0.03534 -0.05394 0.16767 -0.11049 19 1PY 0.21263 -0.05338 -0.08733 -0.04247 0.03545 20 1PZ -0.02984 -0.00542 0.03475 -0.15818 0.07899 21 9 O 1S 0.46650 -0.13897 0.62746 -0.05712 0.08512 22 1PX 0.05751 0.03731 0.05339 0.16928 -0.15058 23 1PY -0.20936 0.05174 -0.08986 0.05299 -0.05785 24 1PZ -0.03825 -0.00465 -0.03728 -0.15659 0.09396 25 10 C 1S 0.07406 0.34977 -0.05042 -0.03022 0.21995 26 1PX -0.01762 0.03491 0.01321 0.01896 0.13195 27 1PY 0.02533 0.10989 0.00067 -0.00084 0.02905 28 1PZ 0.00136 0.00616 0.00278 -0.12717 -0.13605 29 11 H 1S 0.02656 0.11177 -0.02692 -0.00650 0.08427 30 12 C 1S 0.05018 0.35188 -0.02143 0.11964 0.45291 31 1PX -0.02401 -0.09079 0.01019 -0.01273 -0.02293 32 1PY 0.00794 0.05725 0.01103 0.03151 0.01869 33 1PZ 0.01370 0.07656 -0.00511 -0.03869 0.00452 34 13 H 1S 0.01269 0.10544 -0.00837 0.05771 0.19669 35 14 C 1S 0.05060 0.35266 0.01053 0.13132 0.26819 36 1PX -0.02425 -0.09000 -0.00848 -0.01674 0.04061 37 1PY -0.00885 -0.06218 0.01274 -0.02229 -0.14753 38 1PZ 0.01350 0.07447 0.00338 -0.03662 -0.04817 39 15 H 1S 0.01284 0.10576 0.00501 0.06280 0.11311 40 16 C 1S 0.07642 0.35328 0.04203 -0.00547 -0.12515 41 1PX -0.01812 0.03882 -0.01596 0.01730 0.10753 42 1PY -0.02597 -0.10829 0.00410 0.00683 -0.03275 43 1PZ 0.00012 0.00238 -0.00304 -0.12893 -0.13295 44 17 H 1S 0.02771 0.11359 0.02503 0.00526 -0.08032 45 18 C 1S 0.08129 0.32373 0.02107 -0.29469 -0.36061 46 1PX -0.01133 0.03652 -0.00569 0.00511 0.01912 47 1PY -0.01241 -0.04693 0.01631 0.05882 -0.00198 48 1PZ -0.02419 -0.08055 -0.00940 -0.03768 -0.01104 49 19 H 1S 0.02518 0.12593 0.00735 -0.13501 -0.16118 50 20 H 1S 0.04758 0.11257 0.01964 -0.13728 -0.16909 51 21 C 1S 0.08058 0.32207 -0.02993 -0.30552 -0.18804 52 1PX -0.01135 0.03602 0.00381 0.00495 0.04221 53 1PY 0.01358 0.05186 0.01428 -0.05074 -0.09858 54 1PZ -0.02317 -0.07759 0.01182 -0.03546 -0.07229 55 22 H 1S 0.04749 0.11187 -0.02253 -0.14159 -0.09131 56 23 H 1S 0.02494 0.12475 -0.01098 -0.14013 -0.08041 6 7 8 9 10 O O O O O Eigenvalues -- -0.94618 -0.87280 -0.80635 -0.78568 -0.76375 1 1 C 1S 0.11764 0.43675 0.00131 -0.00014 0.04453 2 1PX -0.01338 -0.09986 -0.00211 -0.00095 -0.02726 3 1PY -0.06215 -0.00435 0.27522 0.10232 0.00708 4 1PZ 0.00088 0.07958 0.00688 0.00181 0.01786 5 2 C 1S -0.01291 0.25538 -0.33298 -0.09611 -0.04529 6 1PX 0.05424 0.11532 0.02523 0.02313 0.06247 7 1PY 0.07227 -0.21346 -0.23412 -0.06462 0.07502 8 1PZ 0.00393 -0.11660 0.02828 -0.01162 0.02775 9 3 C 1S -0.16174 0.25512 0.33774 0.09492 -0.03084 10 1PX -0.03875 0.11460 -0.02142 -0.02074 0.05813 11 1PY 0.03598 0.22006 -0.22968 -0.06704 -0.08583 12 1PZ 0.00339 -0.10553 -0.03929 0.00716 0.02149 13 4 H 1S 0.05769 0.23265 0.00068 0.00018 0.03305 14 5 H 1S 0.03551 0.10030 -0.25180 -0.05511 0.01594 15 6 H 1S -0.10093 0.09990 0.25327 0.05585 0.02819 16 7 H 1S 0.04904 0.23372 0.00099 -0.00052 0.02271 17 8 O 1S 0.10451 -0.37215 -0.11325 -0.04640 0.03289 18 1PX -0.10925 -0.09703 0.28384 0.11722 -0.00761 19 1PY 0.03895 0.16612 -0.05341 -0.02219 -0.03730 20 1PZ 0.06363 0.07671 -0.24529 -0.06979 0.02347 21 9 O 1S -0.06631 -0.37602 0.10745 0.04935 0.03654 22 1PX -0.00825 -0.09438 -0.28219 -0.11862 -0.02316 23 1PY -0.00037 -0.16950 -0.07004 -0.02536 0.03233 24 1PZ 0.01956 0.06733 0.24080 0.06853 0.03950 25 10 C 1S -0.40154 -0.02486 -0.06847 -0.06545 0.36050 26 1PX 0.01684 -0.03796 -0.01851 -0.17721 -0.02993 27 1PY 0.02843 -0.00077 0.00250 -0.01571 -0.14042 28 1PZ -0.04897 -0.01346 -0.10901 0.23964 -0.01610 29 11 H 1S -0.19966 -0.00843 -0.02032 -0.01845 0.25222 30 12 C 1S -0.08195 -0.07388 0.01501 -0.29207 -0.20141 31 1PX 0.07458 -0.02252 -0.00574 0.01540 -0.16957 32 1PY 0.19322 -0.01570 -0.00090 0.19862 -0.22978 33 1PZ -0.06511 -0.01165 -0.03035 0.01259 0.14876 34 13 H 1S -0.04016 -0.03279 0.01731 -0.18694 -0.14456 35 14 C 1S 0.36570 -0.07577 -0.00655 0.29936 -0.19733 36 1PX -0.07283 -0.02277 0.01181 -0.01859 -0.17669 37 1PY 0.12211 0.01393 -0.01123 0.19188 0.22130 38 1PZ 0.05500 -0.01230 0.02629 -0.00961 0.15713 39 15 H 1S 0.16211 -0.03362 -0.01278 0.19121 -0.14193 40 16 C 1S 0.43953 -0.03023 0.05246 0.05824 0.36284 41 1PX 0.07987 -0.03925 0.02407 0.17801 -0.02920 42 1PY 0.00626 -0.00147 -0.00936 -0.00493 0.13990 43 1PZ -0.05288 -0.01687 0.11163 -0.23934 -0.01047 44 17 H 1S 0.20142 -0.01189 0.00783 0.01275 0.25234 45 18 C 1S 0.10838 -0.02624 0.17494 -0.31662 -0.15307 46 1PX 0.03668 -0.02623 0.01085 0.02847 0.03905 47 1PY 0.14861 -0.00294 0.09106 -0.17300 0.15656 48 1PZ -0.08529 -0.00028 0.01211 -0.03277 -0.18545 49 19 H 1S 0.05484 -0.02157 0.10317 -0.17590 -0.10062 50 20 H 1S 0.04652 0.00664 0.09330 -0.19304 -0.08697 51 21 C 1S -0.31957 -0.02007 -0.16799 0.31900 -0.15219 52 1PX -0.01720 -0.02556 -0.01371 -0.02525 0.04334 53 1PY 0.10701 -0.00121 0.09753 -0.17243 -0.14868 54 1PZ 0.05888 -0.00118 -0.00205 0.02851 -0.19113 55 22 H 1S -0.14612 0.00959 -0.08976 0.19375 -0.08534 56 23 H 1S -0.14750 -0.01807 -0.09907 0.17798 -0.10123 11 12 13 14 15 O O O O O Eigenvalues -- -0.65817 -0.64670 -0.62514 -0.59859 -0.57335 1 1 C 1S -0.10138 0.00790 0.02806 0.00110 0.14256 2 1PX 0.30061 0.25254 -0.04693 -0.00756 -0.31510 3 1PY 0.00363 -0.00685 -0.00762 0.15924 -0.00657 4 1PZ -0.09163 0.41141 0.22262 -0.00655 0.14989 5 2 C 1S -0.07593 0.00821 0.04032 0.03915 -0.02115 6 1PX -0.07025 0.09649 0.14101 0.10453 -0.25173 7 1PY -0.26905 0.03666 0.08714 0.03352 0.18062 8 1PZ 0.22868 0.15565 -0.02540 -0.05829 0.21056 9 3 C 1S -0.07598 0.00835 0.03941 -0.04294 -0.02244 10 1PX -0.07475 0.09629 0.14592 -0.11068 -0.25072 11 1PY 0.25792 -0.04409 -0.08594 0.02673 -0.19102 12 1PZ 0.23958 0.15141 -0.03269 0.06789 0.20257 13 4 H 1S -0.21966 -0.23289 0.00028 0.00699 0.25588 14 5 H 1S -0.26915 -0.01809 0.08877 0.08922 -0.06871 15 6 H 1S -0.26855 -0.01350 0.09335 -0.09616 -0.07129 16 7 H 1S -0.10182 0.29953 0.15786 -0.00706 0.16033 17 8 O 1S -0.14650 -0.00881 0.12220 0.02277 -0.15562 18 1PX 0.08455 0.24081 0.01842 0.13175 0.32021 19 1PY 0.28278 -0.04364 -0.20450 -0.03554 0.01483 20 1PZ 0.08004 0.23491 0.10687 -0.12300 -0.29222 21 9 O 1S -0.14598 -0.00925 0.12223 -0.03077 -0.15340 22 1PX 0.08787 0.23848 0.02010 -0.13251 0.32309 23 1PY -0.28362 0.03457 0.19866 -0.05063 0.00529 24 1PZ 0.06711 0.23864 0.11087 0.10790 -0.29014 25 10 C 1S 0.03401 -0.01641 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34 35 31 1PX 1.02452 32 1PY 0.00000 1.00055 33 1PZ 0.00000 0.00000 1.07120 34 13 H 1S 0.00000 0.00000 0.00000 0.85837 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.10291 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.02588 37 1PY 0.00000 1.00438 38 1PZ 0.00000 0.00000 1.07487 39 15 H 1S 0.00000 0.00000 0.00000 0.85771 40 16 C 1S 0.00000 0.00000 0.00000 0.00000 1.12099 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 0.94794 42 1PY 0.00000 1.04532 43 1PZ 0.00000 0.00000 0.96408 44 17 H 1S 0.00000 0.00000 0.00000 0.86989 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.08588 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.14055 47 1PY 0.00000 0.99855 48 1PZ 0.00000 0.00000 1.03351 49 19 H 1S 0.00000 0.00000 0.00000 0.86184 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85714 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.08540 52 1PX 0.00000 1.13886 53 1PY 0.00000 0.00000 1.00061 54 1PZ 0.00000 0.00000 0.00000 1.03207 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85685 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86202 Gross orbital populations: 1 1 1 C 1S 1.12628 2 1PX 0.96450 3 1PY 0.69090 4 1PZ 1.01039 5 2 C 1S 1.12970 6 1PX 0.90900 7 1PY 0.98047 8 1PZ 0.97656 9 3 C 1S 1.12905 10 1PX 0.91216 11 1PY 0.97495 12 1PZ 0.98152 13 4 H 1S 0.87209 14 5 H 1S 0.81951 15 6 H 1S 0.81837 16 7 H 1S 0.87577 17 8 O 1S 1.85750 18 1PX 1.48689 19 1PY 1.39792 20 1PZ 1.67913 21 9 O 1S 1.85794 22 1PX 1.48680 23 1PY 1.39277 24 1PZ 1.68799 25 10 C 1S 1.12076 26 1PX 0.95302 27 1PY 1.04610 28 1PZ 0.96783 29 11 H 1S 0.86967 30 12 C 1S 1.10257 31 1PX 1.02452 32 1PY 1.00055 33 1PZ 1.07120 34 13 H 1S 0.85837 35 14 C 1S 1.10291 36 1PX 1.02588 37 1PY 1.00438 38 1PZ 1.07487 39 15 H 1S 0.85771 40 16 C 1S 1.12099 41 1PX 0.94794 42 1PY 1.04532 43 1PZ 0.96408 44 17 H 1S 0.86989 45 18 C 1S 1.08588 46 1PX 1.14055 47 1PY 0.99855 48 1PZ 1.03351 49 19 H 1S 0.86184 50 20 H 1S 0.85714 51 21 C 1S 1.08540 52 1PX 1.13886 53 1PY 1.00061 54 1PZ 1.03207 55 22 H 1S 0.85685 56 23 H 1S 0.86202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.792065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.995735 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997678 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872088 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819510 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818374 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875774 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.421439 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.087705 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869670 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858371 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.208047 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857714 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.078327 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869889 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258495 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861844 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857138 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.256935 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856852 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862025 Mulliken charges: 1 1 C 0.207935 2 C 0.004265 3 C 0.002322 4 H 0.127912 5 H 0.180490 6 H 0.181626 7 H 0.124226 8 O -0.421439 9 O -0.425501 10 C -0.087705 11 H 0.130330 12 C -0.198825 13 H 0.141629 14 C -0.208047 15 H 0.142286 16 C -0.078327 17 H 0.130111 18 C -0.258495 19 H 0.138156 20 H 0.142862 21 C -0.256935 22 H 0.143148 23 H 0.137975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460074 2 C 0.184755 3 C 0.183949 8 O -0.421439 9 O -0.425501 10 C 0.042625 12 C -0.057196 14 C -0.065761 16 C 0.051784 18 C 0.022522 21 C 0.024188 APT charges: 1 1 C 0.397847 2 C 0.142396 3 C 0.165021 4 H 0.101248 5 H 0.157976 6 H 0.155367 7 H 0.069017 8 O -0.612143 9 O -0.595741 10 C -0.039545 11 H 0.124661 12 C -0.241653 13 H 0.167078 14 C -0.265218 15 H 0.169233 16 C -0.024658 17 H 0.127357 18 C -0.261806 19 H 0.131278 20 H 0.131214 21 C -0.261747 22 H 0.130932 23 H 0.131807 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.568112 2 C 0.300372 3 C 0.320389 8 O -0.612143 9 O -0.595741 10 C 0.085116 12 C -0.074575 14 C -0.095985 16 C 0.102699 18 C 0.000685 21 C 0.000991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1499 Y= -0.0208 Z= 0.2425 Tot= 0.2858 N-N= 3.833752227170D+02 E-N=-6.904458814046D+02 KE=-3.755580538608D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171510 -1.026135 2 O -1.084401 -1.115712 3 O -1.062594 -0.869149 4 O -0.972790 -0.972746 5 O -0.947462 -0.970483 6 O -0.946180 -0.980867 7 O -0.872805 -0.803908 8 O -0.806347 -0.746342 9 O -0.785678 -0.808400 10 O -0.763749 -0.793221 11 O -0.658169 -0.623702 12 O -0.646702 -0.616136 13 O -0.625143 -0.620671 14 O -0.598594 -0.642041 15 O -0.573352 -0.471953 16 O -0.571017 -0.540610 17 O -0.557799 -0.580238 18 O -0.525558 -0.500303 19 O -0.505283 -0.527874 20 O -0.501438 -0.460628 21 O -0.490915 -0.517797 22 O -0.489184 -0.345225 23 O -0.475057 -0.409139 24 O -0.463300 -0.467861 25 O -0.432586 -0.424875 26 O -0.424802 -0.432193 27 O -0.422398 -0.444379 28 O -0.393441 -0.390796 29 O -0.310168 -0.372395 30 O -0.301961 -0.302123 31 V 0.012527 -0.289590 32 V 0.016867 -0.291906 33 V 0.058471 -0.187471 34 V 0.078343 -0.152129 35 V 0.085645 -0.259087 36 V 0.108389 -0.134036 37 V 0.150491 -0.219201 38 V 0.153159 -0.229805 39 V 0.158890 -0.127485 40 V 0.167672 -0.188243 41 V 0.177404 -0.273269 42 V 0.178569 -0.223695 43 V 0.183951 -0.188398 44 V 0.184759 -0.246009 45 V 0.196905 -0.239622 46 V 0.203450 -0.255226 47 V 0.207820 -0.257531 48 V 0.208629 -0.241348 49 V 0.215196 -0.267986 50 V 0.217708 -0.266160 51 V 0.223418 -0.252548 52 V 0.230762 -0.265177 53 V 0.234361 -0.248507 54 V 0.237441 -0.265615 55 V 0.239552 -0.210148 56 V 0.240562 -0.246951 Total kinetic energy from orbitals=-3.755580538608D+01 Exact polarizability: 95.692 0.637 86.872 -11.021 0.200 61.381 Approx polarizability: 75.893 0.754 83.545 -13.835 0.447 46.056 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 --- -778.6482 -43.0985 -37.9511 -15.1978 -0.0173 0.0433 Low frequencies --- 0.1084 82.0031 158.5696 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2543838 6.3512130 13.3662583 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 -- -778.6481 81.6809 158.5248 Red. masses -- 6.8251 4.3483 4.5339 Frc consts -- 2.4380 0.0171 0.0671 IR Inten -- 6.7158 0.0480 0.8652 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.18 0.00 -0.06 0.03 -0.05 2 6 0.28 0.11 0.21 0.03 -0.08 -0.08 0.03 0.10 0.08 3 6 0.26 -0.11 0.19 -0.03 -0.08 0.08 -0.04 0.10 -0.03 4 1 0.02 0.00 -0.01 0.00 0.13 0.00 -0.03 0.07 -0.14 5 1 -0.28 -0.12 -0.27 0.08 -0.19 -0.18 -0.19 0.08 -0.04 6 1 -0.27 0.11 -0.27 -0.08 -0.20 0.18 0.19 0.08 0.10 7 1 0.01 0.00 -0.01 0.00 0.35 0.01 -0.16 -0.09 -0.04 8 8 0.01 0.01 -0.01 -0.02 0.07 0.20 -0.03 0.06 -0.10 9 8 0.01 -0.01 -0.01 0.01 0.08 -0.20 0.00 0.05 0.12 10 6 -0.31 0.08 -0.13 0.14 -0.03 -0.06 0.27 -0.10 0.16 11 1 -0.07 0.04 -0.06 0.24 -0.04 -0.12 0.34 -0.11 0.19 12 6 0.02 0.10 -0.04 0.06 0.09 -0.04 0.12 -0.04 0.07 13 1 0.14 -0.05 0.15 0.10 0.18 -0.07 0.20 -0.03 0.12 14 6 0.03 -0.09 -0.04 -0.06 0.09 0.04 -0.10 -0.04 -0.10 15 1 0.14 0.05 0.15 -0.09 0.18 0.08 -0.19 -0.03 -0.15 16 6 -0.33 -0.09 -0.15 -0.13 -0.04 0.06 -0.22 -0.10 -0.16 17 1 -0.06 -0.03 -0.05 -0.23 -0.05 0.12 -0.26 -0.10 -0.17 18 6 0.00 0.00 0.01 -0.07 -0.14 0.03 0.01 -0.04 -0.05 19 1 0.06 0.02 -0.07 -0.10 -0.11 0.04 0.15 0.02 -0.20 20 1 0.02 -0.01 0.10 -0.10 -0.25 0.06 0.06 -0.05 0.11 21 6 0.00 0.00 0.02 0.07 -0.14 -0.04 0.04 -0.04 0.04 22 1 0.02 0.01 0.10 0.10 -0.24 -0.07 -0.02 -0.03 -0.12 23 1 0.06 -0.02 -0.06 0.10 -0.11 -0.05 -0.11 0.01 0.20 4 5 6 A A A Frequencies -- 165.7411 205.7325 211.5528 Red. masses -- 2.6201 3.6155 4.2997 Frc consts -- 0.0424 0.0902 0.1134 IR Inten -- 7.8610 0.2770 11.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.20 0.00 -0.03 -0.01 0.00 0.00 0.00 2 6 0.00 0.02 -0.08 -0.06 0.16 0.01 -0.03 0.01 -0.04 3 6 -0.01 0.02 -0.10 0.06 0.16 0.00 -0.02 0.01 -0.03 4 1 0.09 -0.01 0.59 0.00 -0.21 -0.02 0.09 -0.01 -0.28 5 1 -0.04 0.02 -0.10 -0.09 0.21 0.06 -0.09 0.02 -0.04 6 1 0.02 0.02 -0.08 0.09 0.22 -0.05 -0.07 0.01 -0.05 7 1 0.64 -0.01 0.16 -0.01 0.04 -0.01 -0.30 0.00 0.03 8 8 0.02 0.01 -0.07 0.19 0.04 0.07 0.16 -0.01 0.20 9 8 0.02 0.01 -0.04 -0.18 0.04 -0.08 0.13 0.00 0.18 10 6 -0.01 -0.02 0.03 -0.02 -0.06 0.02 -0.01 -0.01 -0.07 11 1 -0.01 -0.02 0.02 -0.12 -0.04 0.01 0.02 -0.01 -0.09 12 6 0.00 -0.01 0.05 -0.03 -0.10 -0.02 0.08 0.00 0.03 13 1 0.03 0.00 0.08 -0.10 -0.11 -0.06 0.19 0.00 0.12 14 6 -0.04 -0.01 0.03 0.02 -0.10 0.01 0.07 0.00 0.02 15 1 -0.03 -0.01 0.03 0.07 -0.11 0.04 0.17 -0.01 0.10 16 6 -0.09 -0.02 -0.02 0.02 -0.06 -0.02 -0.01 0.00 -0.08 17 1 -0.10 -0.02 -0.03 0.12 -0.04 0.00 0.01 0.00 -0.10 18 6 -0.08 -0.01 -0.01 -0.12 -0.03 -0.05 -0.19 0.00 -0.13 19 1 -0.07 0.00 -0.03 -0.32 0.13 0.07 -0.28 -0.02 -0.04 20 1 -0.07 0.01 0.01 -0.23 -0.16 -0.24 -0.21 0.02 -0.25 21 6 -0.08 -0.01 0.00 0.13 -0.03 0.06 -0.21 0.00 -0.14 22 1 -0.08 -0.02 -0.03 0.24 -0.17 0.26 -0.25 0.00 -0.28 23 1 -0.11 0.01 0.04 0.35 0.13 -0.05 -0.34 -0.02 -0.03 7 8 9 A A A Frequencies -- 225.3115 245.1453 356.1172 Red. masses -- 2.3595 4.5584 2.8117 Frc consts -- 0.0706 0.1614 0.2101 IR Inten -- 0.1953 1.3510 2.1038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.07 0.01 -0.11 0.02 0.00 0.02 2 6 0.03 -0.05 0.00 0.04 0.00 -0.12 0.11 0.00 0.13 3 6 -0.04 -0.05 -0.01 0.04 0.00 -0.12 0.11 -0.01 0.13 4 1 0.00 0.15 0.00 0.15 0.02 -0.35 0.00 0.00 0.09 5 1 0.03 -0.06 -0.02 0.01 0.00 -0.13 0.12 0.00 0.12 6 1 -0.04 -0.07 0.01 0.01 0.00 -0.13 0.12 0.00 0.13 7 1 -0.01 -0.06 0.00 -0.17 0.00 -0.09 0.09 0.00 0.01 8 8 -0.11 0.00 -0.08 0.18 -0.01 0.05 -0.01 0.00 -0.03 9 8 0.12 0.00 0.09 0.19 0.01 0.06 -0.01 -0.01 -0.03 10 6 0.00 0.01 0.00 -0.07 -0.01 0.09 0.10 -0.02 0.05 11 1 -0.03 0.01 0.01 -0.08 -0.02 0.12 0.27 -0.06 0.16 12 6 -0.02 0.00 -0.03 -0.23 0.00 -0.06 -0.08 0.00 -0.13 13 1 -0.06 0.01 -0.07 -0.37 0.01 -0.18 -0.20 0.00 -0.22 14 6 0.03 0.00 0.03 -0.24 0.01 -0.07 -0.07 0.00 -0.13 15 1 0.08 0.01 0.09 -0.39 0.00 -0.19 -0.18 0.01 -0.21 16 6 -0.01 0.01 -0.01 -0.09 0.01 0.08 0.11 0.02 0.06 17 1 0.02 0.01 -0.02 -0.13 0.00 0.11 0.26 0.06 0.15 18 6 -0.17 0.02 -0.05 0.02 0.00 0.11 -0.11 0.00 -0.02 19 1 -0.43 0.22 0.09 0.09 0.00 0.05 -0.30 0.00 0.15 20 1 -0.31 -0.15 -0.29 0.05 -0.01 0.19 -0.19 0.00 -0.23 21 6 0.15 0.02 0.04 0.02 0.00 0.11 -0.11 0.00 -0.02 22 1 0.28 -0.15 0.26 0.03 0.01 0.16 -0.18 0.00 -0.23 23 1 0.40 0.23 -0.08 0.06 -0.01 0.07 -0.30 -0.01 0.14 10 11 12 A A A Frequencies -- 458.3253 516.5761 558.5233 Red. masses -- 2.3656 5.1894 5.1938 Frc consts -- 0.2928 0.8159 0.9546 IR Inten -- 1.3672 0.2987 0.1136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.07 0.00 -0.06 -0.12 0.01 -0.13 -0.23 0.01 -0.23 3 6 0.08 0.00 0.07 0.13 0.01 0.14 0.26 0.00 0.26 4 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.01 0.02 -0.01 -0.14 -0.02 -0.15 -0.22 -0.04 -0.25 6 1 0.02 0.02 0.01 0.15 -0.02 0.16 0.28 -0.04 0.29 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 8 -0.02 0.01 -0.02 -0.02 0.01 -0.05 -0.03 0.03 -0.08 9 8 0.02 0.01 0.02 0.02 0.01 0.05 0.03 0.03 0.08 10 6 -0.08 0.02 -0.06 -0.07 0.04 0.12 0.05 -0.10 -0.06 11 1 -0.06 0.02 -0.09 0.06 0.02 -0.03 0.08 -0.12 0.08 12 6 0.14 -0.01 0.14 -0.15 0.15 0.10 -0.01 -0.10 -0.11 13 1 0.43 -0.06 0.41 -0.32 0.05 0.01 -0.08 0.04 -0.25 14 6 -0.14 -0.01 -0.14 0.14 0.16 -0.08 -0.04 -0.09 0.17 15 1 -0.44 -0.06 -0.42 0.32 0.06 -0.01 0.09 -0.04 0.30 16 6 0.08 0.02 0.06 0.07 0.05 -0.13 -0.07 0.02 0.04 17 1 0.05 0.01 0.08 -0.07 0.03 0.02 -0.10 0.00 -0.11 18 6 -0.01 -0.03 0.01 0.05 -0.19 -0.20 0.00 0.08 0.05 19 1 -0.14 -0.03 0.13 0.09 -0.16 -0.23 0.12 0.02 -0.03 20 1 -0.07 -0.06 -0.12 0.06 -0.15 -0.22 0.06 0.08 0.22 21 6 0.01 -0.03 -0.01 -0.05 -0.20 0.18 0.02 0.08 -0.12 22 1 0.07 -0.06 0.13 -0.05 -0.17 0.22 -0.02 0.10 -0.20 23 1 0.15 -0.02 -0.13 -0.07 -0.16 0.21 -0.05 0.06 -0.06 13 14 15 A A A Frequencies -- 568.6274 695.1199 774.9395 Red. masses -- 5.8749 6.7976 4.4011 Frc consts -- 1.1192 1.9352 1.5572 IR Inten -- 2.8149 0.8966 8.4359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.22 -0.01 0.18 0.00 -0.15 0.00 2 6 -0.12 0.01 -0.13 0.14 -0.02 -0.14 0.11 0.22 -0.14 3 6 -0.01 0.00 -0.03 0.14 0.03 -0.14 -0.11 0.20 0.14 4 1 -0.02 -0.01 0.01 -0.25 -0.01 0.20 0.00 0.10 0.01 5 1 -0.15 0.02 -0.13 -0.17 0.32 0.10 0.05 0.19 -0.20 6 1 -0.05 -0.02 -0.02 -0.16 -0.33 0.10 -0.20 0.26 0.05 7 1 -0.02 0.00 0.01 -0.34 -0.01 0.20 0.00 0.08 0.00 8 8 -0.01 0.01 -0.01 0.00 0.37 0.01 -0.13 -0.13 0.09 9 8 0.00 0.00 0.03 0.01 -0.37 0.00 0.13 -0.12 -0.09 10 6 0.03 0.33 0.03 0.00 -0.02 0.01 0.03 0.03 0.01 11 1 -0.01 0.32 0.06 0.05 -0.03 0.04 -0.33 0.11 -0.20 12 6 0.14 0.01 -0.19 -0.01 0.00 0.01 0.05 -0.03 -0.01 13 1 -0.03 -0.18 -0.17 0.00 0.01 0.01 -0.06 0.00 -0.11 14 6 0.14 -0.04 -0.13 -0.01 0.00 0.01 -0.04 -0.04 0.04 15 1 0.02 0.18 -0.04 0.00 -0.01 0.01 -0.05 -0.05 0.01 16 6 0.02 -0.35 0.03 0.00 0.02 0.01 -0.03 0.06 -0.01 17 1 -0.04 -0.34 0.01 0.05 0.03 0.04 0.16 0.10 0.10 18 6 -0.06 -0.03 0.20 0.02 0.00 0.01 0.03 -0.01 -0.02 19 1 -0.14 0.11 0.20 -0.03 0.03 0.03 -0.10 0.11 0.03 20 1 -0.08 0.06 0.02 -0.02 -0.04 -0.04 -0.07 -0.16 -0.13 21 6 -0.06 0.04 0.17 0.02 0.00 0.00 0.06 -0.02 0.03 22 1 -0.10 -0.03 -0.07 -0.02 0.05 -0.04 -0.10 0.11 -0.24 23 1 -0.19 -0.13 0.19 -0.03 -0.03 0.02 -0.25 -0.18 0.21 16 17 18 A A A Frequencies -- 776.3459 789.5714 825.9531 Red. masses -- 1.2968 1.1594 2.3170 Frc consts -- 0.4605 0.4258 0.9313 IR Inten -- 48.3882 32.8314 9.8606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 0.02 0.03 -0.02 -0.02 0.02 -0.03 -0.06 -0.06 0.04 3 6 -0.02 0.04 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.04 4 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.14 0.09 0.10 -0.16 -0.04 -0.15 0.17 0.06 0.26 6 1 0.12 -0.03 0.16 -0.18 0.05 -0.16 -0.25 0.10 -0.33 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 8 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 9 8 0.03 -0.03 -0.02 -0.01 0.01 0.01 -0.01 0.02 0.01 10 6 0.01 0.03 0.01 0.00 -0.02 0.01 0.04 0.12 0.03 11 1 0.12 0.00 0.08 0.39 -0.11 0.25 -0.31 0.18 -0.14 12 6 0.00 -0.01 -0.03 -0.04 0.02 -0.04 0.11 -0.07 -0.06 13 1 0.10 -0.04 0.07 0.35 -0.05 0.32 -0.01 -0.04 -0.15 14 6 -0.01 0.00 -0.02 -0.03 -0.01 -0.04 -0.11 -0.07 0.05 15 1 0.09 0.04 0.09 0.35 0.05 0.31 0.04 -0.04 0.17 16 6 0.00 -0.02 0.00 0.01 0.02 0.01 -0.03 0.13 -0.01 17 1 0.18 0.02 0.11 0.34 0.09 0.22 0.35 0.19 0.16 18 6 -0.08 -0.01 -0.02 0.02 -0.01 0.02 -0.03 -0.04 -0.10 19 1 0.32 -0.25 -0.23 -0.06 0.05 0.06 0.18 -0.07 -0.25 20 1 0.15 0.24 0.34 -0.02 -0.05 -0.05 0.05 -0.04 0.12 21 6 -0.08 0.00 -0.01 0.02 0.01 0.02 0.03 -0.04 0.10 22 1 0.15 -0.26 0.32 -0.02 0.05 -0.03 -0.03 -0.07 -0.09 23 1 0.31 0.26 -0.20 -0.04 -0.06 0.04 -0.15 -0.04 0.23 19 20 21 A A A Frequencies -- 858.0313 871.7758 927.2311 Red. masses -- 1.2684 1.1639 1.7732 Frc consts -- 0.5502 0.5212 0.8982 IR Inten -- 21.5996 26.1510 3.5205 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 2 6 0.05 -0.01 0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 3 6 -0.06 0.00 -0.02 0.02 0.02 0.01 -0.02 0.02 -0.01 4 1 0.01 -0.08 0.00 0.01 0.03 -0.01 0.00 -0.02 0.00 5 1 -0.27 -0.18 -0.29 0.48 0.24 0.48 0.09 0.01 0.04 6 1 0.51 -0.30 0.53 0.22 -0.07 0.19 -0.03 -0.03 0.03 7 1 0.01 -0.04 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 8 8 0.03 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 9 8 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 0.00 10 6 -0.02 0.06 -0.01 -0.02 0.01 -0.01 -0.02 0.10 -0.01 11 1 -0.22 0.09 -0.08 -0.14 0.02 -0.03 0.46 -0.02 0.34 12 6 0.02 -0.03 -0.03 -0.05 0.00 -0.02 -0.01 -0.04 -0.12 13 1 0.07 -0.05 0.04 0.24 -0.04 0.23 0.27 -0.08 0.14 14 6 -0.05 -0.02 0.00 -0.04 0.02 -0.04 0.02 -0.05 0.13 15 1 0.11 -0.01 0.13 0.24 0.07 0.23 -0.33 -0.09 -0.19 16 6 0.00 0.05 0.00 -0.03 -0.04 -0.02 0.00 0.08 0.00 17 1 0.13 0.07 0.07 -0.22 -0.07 -0.05 -0.39 -0.01 -0.27 18 6 0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.07 -0.04 -0.05 19 1 -0.03 0.00 0.02 -0.06 0.13 -0.01 -0.07 -0.03 0.06 20 1 -0.02 -0.07 -0.04 -0.04 -0.09 -0.06 -0.02 -0.08 -0.21 21 6 0.01 -0.01 0.01 0.03 0.02 0.00 -0.05 -0.03 0.04 22 1 -0.02 0.01 -0.02 -0.05 0.12 -0.08 0.00 -0.04 0.18 23 1 -0.03 -0.10 0.00 -0.07 -0.10 0.02 0.06 -0.07 -0.07 22 23 24 A A A Frequencies -- 948.1963 957.8708 979.2562 Red. masses -- 1.4270 1.4631 2.1646 Frc consts -- 0.7559 0.7909 1.2230 IR Inten -- 0.6813 1.3428 43.8937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.23 0.01 2 6 0.02 -0.01 0.02 0.00 0.00 0.01 -0.03 0.01 0.03 3 6 0.01 0.01 0.02 0.00 0.01 0.00 0.03 0.01 -0.02 4 1 -0.02 -0.01 0.02 0.00 0.02 0.00 0.00 0.52 0.00 5 1 -0.12 -0.18 -0.21 0.01 0.02 0.02 -0.44 0.29 0.14 6 1 -0.13 0.15 -0.18 -0.03 0.05 -0.05 0.44 0.31 -0.14 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.11 0.01 8 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.13 0.00 9 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.13 -0.01 10 6 0.06 -0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 11 1 -0.38 0.06 -0.30 0.22 -0.02 0.11 0.03 0.00 0.03 12 6 -0.03 -0.01 -0.08 0.10 -0.03 0.06 -0.01 0.00 -0.02 13 1 0.32 -0.02 0.21 -0.40 0.01 -0.36 0.04 -0.02 0.03 14 6 -0.01 0.01 -0.04 -0.10 -0.03 -0.07 0.01 0.00 0.01 15 1 0.20 0.01 0.11 0.43 0.01 0.38 -0.03 -0.03 -0.04 16 6 0.06 0.06 0.01 0.01 0.04 0.00 0.00 0.01 -0.01 17 1 -0.42 -0.05 -0.33 -0.29 -0.03 -0.17 -0.03 0.00 -0.05 18 6 -0.03 0.05 0.05 0.06 -0.01 0.03 0.01 0.00 0.01 19 1 0.00 -0.09 0.08 -0.13 -0.04 0.19 -0.03 -0.01 0.04 20 1 0.02 0.15 0.04 -0.03 -0.03 -0.16 0.00 -0.02 -0.01 21 6 -0.04 -0.06 0.05 -0.06 -0.01 -0.02 -0.01 -0.01 0.00 22 1 0.02 -0.15 0.06 0.02 -0.05 0.17 0.00 -0.03 0.01 23 1 0.01 0.08 0.07 0.13 -0.02 -0.17 0.03 -0.02 -0.04 25 26 27 A A A Frequencies -- 987.0919 999.9114 1011.4131 Red. masses -- 1.4914 2.4052 1.6646 Frc consts -- 0.8562 1.4168 1.0033 IR Inten -- 1.5724 10.1869 2.4057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.14 0.02 -0.01 -0.03 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 4 1 -0.33 -0.01 0.61 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.09 0.22 0.24 0.00 0.04 0.05 6 1 0.00 0.00 0.00 0.07 -0.23 0.22 -0.01 -0.01 0.00 7 1 0.67 0.01 -0.17 0.07 0.00 -0.03 0.01 0.00 0.00 8 8 0.03 0.00 0.04 -0.01 0.00 0.02 0.00 0.00 0.00 9 8 0.03 0.00 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 -0.07 -0.10 0.06 -0.07 0.00 11 1 -0.01 0.00 0.01 0.37 -0.11 -0.21 -0.23 0.02 -0.26 12 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 13 1 0.00 -0.01 0.00 -0.03 0.12 -0.14 0.13 0.22 -0.08 14 6 0.00 0.00 0.00 0.04 -0.02 -0.02 -0.02 0.01 0.05 15 1 0.00 0.01 0.00 0.01 -0.14 -0.15 -0.15 0.19 0.07 16 6 0.00 0.00 0.00 -0.02 0.08 -0.10 -0.06 -0.06 -0.01 17 1 0.00 0.00 0.02 0.32 0.12 -0.26 0.30 0.03 0.24 18 6 0.00 -0.01 -0.01 -0.05 0.16 0.14 0.13 0.02 -0.03 19 1 0.01 -0.01 -0.01 -0.02 0.24 0.03 -0.16 0.13 0.15 20 1 0.00 -0.01 0.00 -0.03 0.12 0.13 0.01 0.15 -0.43 21 6 0.00 0.01 -0.01 -0.02 -0.16 0.13 -0.13 0.00 0.05 22 1 0.00 0.01 0.00 -0.03 -0.13 0.04 -0.02 0.11 0.44 23 1 0.01 0.01 -0.01 -0.06 -0.26 0.06 0.15 0.12 -0.13 28 29 30 A A A Frequencies -- 1028.0787 1045.8648 1052.9903 Red. masses -- 1.0599 1.8421 2.1772 Frc consts -- 0.6601 1.1871 1.4223 IR Inten -- 0.2518 39.7599 11.7091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.17 0.00 -0.14 0.02 0.05 -0.02 2 6 -0.01 0.00 0.02 -0.01 0.03 0.01 0.05 0.02 -0.02 3 6 0.00 0.00 -0.02 0.01 -0.03 0.00 -0.05 0.01 0.03 4 1 0.00 -0.63 -0.01 0.14 0.01 -0.12 0.02 -0.09 -0.02 5 1 -0.06 0.05 0.04 -0.44 0.39 0.22 -0.09 0.04 -0.03 6 1 0.06 0.06 -0.04 -0.41 -0.40 0.19 -0.05 -0.05 0.07 7 1 0.00 0.76 0.02 0.17 0.01 -0.11 0.03 0.02 -0.02 8 8 -0.02 -0.02 -0.02 -0.06 0.04 0.04 0.02 -0.01 -0.02 9 8 0.02 -0.02 0.02 -0.05 -0.05 0.03 -0.03 -0.03 0.03 10 6 0.00 0.00 0.00 0.02 0.01 0.04 -0.07 -0.07 -0.11 11 1 0.00 0.00 0.00 -0.15 0.04 -0.02 0.22 -0.11 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 13 1 0.00 -0.01 0.01 0.01 -0.06 0.05 0.07 0.30 -0.20 14 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 15 1 0.00 -0.01 -0.01 0.03 -0.02 0.00 -0.08 0.29 0.22 16 6 0.00 0.00 0.00 0.01 0.01 0.01 0.08 -0.07 0.11 17 1 0.01 0.00 0.00 -0.12 -0.02 -0.02 -0.26 -0.12 -0.06 18 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.04 0.01 -0.13 19 1 -0.01 0.00 0.01 -0.03 -0.14 0.09 0.17 0.10 -0.30 20 1 0.00 -0.01 0.00 0.01 0.00 -0.02 0.08 0.26 -0.04 21 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.04 0.02 0.13 22 1 0.00 -0.01 0.00 0.03 -0.07 -0.04 -0.08 0.24 0.03 23 1 0.01 0.00 -0.01 0.01 0.11 0.02 -0.19 0.14 0.33 31 32 33 A A A Frequencies -- 1062.9808 1089.3820 1107.2629 Red. masses -- 4.1294 3.3456 1.6301 Frc consts -- 2.7491 2.3393 1.1775 IR Inten -- 6.3140 30.5567 1.7580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.21 -0.01 0.12 0.01 -0.10 0.00 0.00 -0.01 2 6 -0.17 0.02 0.21 -0.15 -0.04 0.13 -0.03 0.00 0.02 3 6 0.15 0.04 -0.19 -0.16 0.03 0.15 -0.03 0.00 0.02 4 1 0.00 0.34 0.00 0.12 -0.02 -0.16 0.01 0.00 -0.03 5 1 -0.48 -0.12 -0.13 0.09 -0.39 -0.13 0.08 -0.06 0.00 6 1 0.45 -0.02 0.08 0.03 0.39 -0.12 0.07 0.06 0.01 7 1 0.01 0.22 0.00 0.20 -0.02 -0.09 0.03 0.00 -0.01 8 8 -0.13 0.05 0.11 0.07 0.17 -0.05 0.02 0.02 -0.01 9 8 0.14 0.04 -0.12 0.06 -0.17 -0.04 0.02 -0.02 -0.01 10 6 -0.03 -0.03 -0.04 0.00 0.01 -0.02 -0.01 0.08 0.02 11 1 0.07 -0.05 0.04 0.09 0.00 0.03 0.23 0.07 -0.30 12 6 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.06 0.07 0.05 13 1 0.04 0.11 -0.05 -0.01 -0.01 -0.01 -0.03 0.02 0.10 14 6 -0.01 0.01 0.01 0.01 0.02 0.01 -0.06 -0.08 0.05 15 1 -0.05 0.11 0.06 -0.01 0.00 -0.02 -0.03 -0.03 0.10 16 6 0.03 -0.04 0.03 -0.01 -0.01 -0.03 0.00 -0.08 0.02 17 1 -0.05 -0.05 -0.04 0.12 0.02 0.04 0.24 -0.05 -0.32 18 6 -0.02 0.01 -0.04 -0.02 0.00 0.01 0.05 0.06 -0.04 19 1 0.06 0.05 -0.11 0.01 0.30 -0.16 -0.03 -0.25 0.16 20 1 0.03 0.09 0.00 -0.04 -0.19 0.13 0.07 0.33 -0.29 21 6 0.02 0.01 0.04 -0.02 0.00 0.01 0.05 -0.05 -0.04 22 1 -0.03 0.09 0.00 -0.05 0.18 0.15 0.08 -0.33 -0.31 23 1 -0.06 0.04 0.11 0.03 -0.30 -0.18 -0.03 0.24 0.17 34 35 36 A A A Frequencies -- 1143.1507 1143.3529 1168.4885 Red. masses -- 1.2011 1.2878 2.2516 Frc consts -- 0.9247 0.9919 1.8113 IR Inten -- 4.4371 7.1238 133.8742 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 0.12 0.00 -0.09 2 6 0.02 0.00 0.00 -0.03 0.00 0.01 0.06 -0.01 -0.07 3 6 0.02 0.00 -0.01 -0.03 0.00 0.01 0.06 0.01 -0.07 4 1 -0.01 0.01 0.02 0.01 0.01 -0.02 0.03 0.00 0.06 5 1 -0.08 0.01 -0.03 0.10 -0.05 0.01 0.45 -0.33 -0.22 6 1 -0.06 -0.04 0.00 0.10 0.03 0.03 0.47 0.38 -0.22 7 1 -0.02 0.00 0.00 0.03 0.00 -0.01 -0.04 0.00 -0.04 8 8 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.12 0.04 0.10 9 8 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.12 -0.04 0.10 10 6 0.01 0.03 0.02 -0.04 -0.04 -0.05 -0.01 -0.01 0.01 11 1 0.10 0.04 -0.25 -0.05 -0.06 0.20 0.02 -0.02 -0.01 12 6 -0.02 0.02 0.01 0.03 -0.03 -0.02 0.01 -0.01 -0.01 13 1 -0.03 -0.07 0.06 0.03 0.05 -0.07 -0.09 -0.21 0.05 14 6 -0.02 -0.03 0.01 0.03 0.03 -0.02 0.01 0.01 -0.01 15 1 -0.03 0.04 0.06 0.05 -0.08 -0.09 -0.09 0.20 0.06 16 6 0.04 -0.03 0.04 -0.03 0.04 -0.03 -0.01 0.01 0.01 17 1 0.02 -0.04 -0.13 -0.11 0.04 0.31 0.02 0.02 -0.01 18 6 0.04 0.02 -0.02 0.05 -0.03 0.04 0.00 0.03 -0.01 19 1 0.06 0.61 -0.31 -0.07 0.06 0.10 0.00 -0.03 0.02 20 1 -0.08 -0.49 0.20 0.00 -0.07 -0.04 0.00 0.01 0.00 21 6 -0.06 -0.02 -0.03 -0.03 0.03 0.03 0.01 -0.03 -0.01 22 1 0.02 -0.20 -0.02 0.10 -0.45 -0.22 0.00 0.00 0.00 23 1 0.04 0.24 0.01 -0.10 0.58 0.36 0.00 0.02 0.02 37 38 39 A A A Frequencies -- 1173.5424 1191.5300 1192.9798 Red. masses -- 1.2466 1.3149 1.0323 Frc consts -- 1.0115 1.0999 0.8656 IR Inten -- 26.5190 1.0778 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 2 6 0.02 0.00 -0.01 -0.05 0.05 0.04 0.00 0.01 0.00 3 6 0.02 0.00 -0.01 0.05 0.06 -0.04 0.01 0.01 0.00 4 1 0.00 0.00 0.02 0.00 0.38 0.01 0.00 0.04 0.00 5 1 0.07 -0.06 -0.05 0.38 -0.38 -0.23 0.07 -0.05 -0.03 6 1 0.08 0.07 -0.05 -0.36 -0.39 0.21 -0.06 -0.05 0.02 7 1 -0.02 0.00 -0.01 0.00 0.37 0.01 0.00 0.04 0.00 8 8 -0.03 0.00 0.02 0.03 -0.05 -0.03 0.00 -0.01 0.00 9 8 -0.02 -0.01 0.02 -0.03 -0.05 0.03 -0.01 -0.01 0.00 10 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 11 1 -0.01 0.04 -0.03 0.04 0.00 -0.08 -0.30 -0.02 0.48 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.23 0.62 -0.17 -0.02 -0.06 0.02 0.12 0.32 -0.10 14 6 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 0.26 -0.61 -0.19 0.03 -0.06 -0.02 -0.13 0.31 0.11 16 6 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 17 1 -0.02 -0.04 -0.03 -0.04 0.00 0.08 0.30 0.01 -0.49 18 6 -0.01 -0.06 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 19 1 0.02 0.04 -0.05 -0.02 0.00 0.01 0.00 -0.07 0.04 20 1 0.00 -0.03 0.02 0.01 0.05 -0.01 -0.04 -0.19 0.06 21 6 -0.01 0.06 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.01 22 1 0.00 0.02 0.02 -0.02 0.05 0.01 0.04 -0.16 -0.05 23 1 0.02 -0.03 -0.05 0.02 0.00 -0.01 0.00 -0.04 -0.02 40 41 42 A A A Frequencies -- 1204.2979 1272.1550 1282.8724 Red. masses -- 1.0717 1.1158 1.1849 Frc consts -- 0.9158 1.0640 1.1489 IR Inten -- 8.8078 16.0236 6.3338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.04 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 4 1 0.00 0.00 0.01 0.00 0.07 0.00 0.13 0.02 -0.48 5 1 0.05 0.01 0.03 -0.01 0.00 0.00 0.02 -0.01 -0.02 6 1 0.05 0.00 0.02 0.00 0.00 0.00 0.02 0.01 -0.02 7 1 -0.01 0.00 0.00 0.00 0.07 0.00 0.49 0.01 -0.03 8 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.15 0.00 -0.27 0.02 0.00 -0.04 0.04 0.00 -0.10 12 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.05 0.02 14 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.03 0.05 0.02 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.13 0.02 -0.24 -0.02 -0.01 0.04 0.04 0.01 -0.10 18 6 0.00 -0.03 0.00 -0.02 0.03 0.06 0.01 -0.07 -0.02 19 1 -0.11 -0.34 0.24 0.38 -0.16 -0.23 -0.24 0.21 0.10 20 1 -0.04 -0.36 0.28 -0.23 -0.18 -0.41 0.17 0.23 0.21 21 6 0.00 0.03 0.00 0.02 0.04 -0.06 0.00 0.07 -0.01 22 1 -0.05 0.37 0.31 0.23 -0.20 0.42 0.17 -0.23 0.20 23 1 -0.12 0.32 0.25 -0.39 -0.19 0.22 -0.22 -0.21 0.08 43 44 45 A A A Frequencies -- 1286.7296 1288.6427 1301.6700 Red. masses -- 1.4102 1.5005 1.5796 Frc consts -- 1.3757 1.4681 1.5769 IR Inten -- 1.4492 37.8098 6.5027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.02 0.00 -0.02 0.00 -0.14 0.00 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 -0.05 -0.05 3 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.06 -0.05 0.05 4 1 0.15 0.02 -0.51 -0.07 -0.01 0.22 -0.01 0.66 0.02 5 1 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.12 0.15 0.10 6 1 0.03 0.01 -0.02 -0.01 -0.01 0.00 0.12 0.15 -0.09 7 1 0.53 0.01 -0.02 -0.23 0.00 0.01 -0.01 0.63 0.02 8 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 9 8 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 10 6 -0.01 0.03 0.03 -0.01 0.04 0.03 -0.01 0.01 0.01 11 1 -0.09 0.01 0.20 -0.12 0.01 0.25 0.01 0.01 -0.03 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.06 0.12 -0.04 0.06 0.13 -0.04 0.02 0.05 -0.02 14 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.06 -0.11 -0.04 0.07 -0.13 -0.04 -0.02 0.05 0.02 16 6 -0.01 -0.03 0.03 -0.01 -0.04 0.03 0.01 0.01 -0.01 17 1 -0.09 -0.02 0.20 -0.11 -0.03 0.24 -0.01 0.00 0.03 18 6 0.00 0.12 -0.02 0.02 0.11 -0.09 0.00 0.00 -0.01 19 1 0.14 -0.19 -0.03 -0.31 0.12 0.21 -0.04 0.00 0.03 20 1 -0.13 -0.25 -0.07 0.16 0.09 0.39 0.02 0.00 0.07 21 6 0.00 -0.12 -0.02 0.02 -0.10 -0.09 0.00 0.00 0.01 22 1 -0.13 0.24 -0.06 0.15 -0.10 0.38 -0.02 0.01 -0.07 23 1 0.13 0.18 -0.02 -0.30 -0.14 0.20 0.04 0.01 -0.03 46 47 48 A A A Frequencies -- 1306.1033 1347.4386 1415.8810 Red. masses -- 1.3167 1.8580 4.2574 Frc consts -- 1.3234 1.9875 5.0287 IR Inten -- 0.0194 19.9033 16.7479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.19 -0.01 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.19 -0.02 4 1 0.00 -0.06 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 5 1 0.02 -0.02 -0.01 0.01 0.00 0.01 0.24 0.08 0.00 6 1 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.24 -0.07 -0.01 7 1 0.00 -0.05 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 10 6 -0.04 0.02 0.07 -0.03 0.05 0.07 0.08 -0.06 -0.04 11 1 0.21 0.01 -0.34 0.02 0.03 0.02 -0.35 0.00 0.30 12 6 -0.03 -0.06 0.02 -0.01 -0.03 0.01 0.01 0.30 0.00 13 1 0.19 0.43 -0.14 0.10 0.21 -0.06 -0.19 -0.16 0.11 14 6 0.03 -0.06 -0.02 0.01 -0.03 -0.01 0.02 -0.30 -0.01 15 1 -0.20 0.41 0.15 -0.11 0.20 0.07 -0.19 0.15 0.11 16 6 0.04 0.02 -0.07 0.03 0.05 -0.06 0.08 0.07 -0.03 17 1 -0.21 -0.01 0.34 -0.03 0.03 -0.01 -0.35 -0.03 0.28 18 6 -0.01 0.04 0.00 -0.04 -0.11 0.12 -0.02 -0.01 0.02 19 1 -0.03 -0.16 0.11 0.01 0.39 -0.18 0.03 0.05 -0.06 20 1 -0.03 -0.16 0.14 0.09 0.43 -0.16 -0.01 -0.03 0.04 21 6 0.01 0.04 0.00 0.04 -0.11 -0.13 -0.02 0.01 0.02 22 1 0.04 -0.16 -0.14 -0.10 0.42 0.18 -0.01 0.03 0.05 23 1 0.04 -0.16 -0.11 -0.02 0.39 0.20 0.03 -0.05 -0.06 49 50 51 A A A Frequencies -- 1446.6055 1577.3603 1635.5520 Red. masses -- 4.2139 8.4242 8.2835 Frc consts -- 5.1956 12.3492 13.0554 IR Inten -- 12.1574 15.0067 6.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 -0.06 0.22 -0.01 0.01 0.36 0.02 -0.01 0.00 0.00 3 6 -0.05 -0.23 -0.02 0.01 -0.36 0.00 0.01 -0.01 0.01 4 1 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 5 1 0.22 0.09 -0.03 0.17 0.11 -0.20 -0.01 0.01 0.01 6 1 0.22 -0.08 -0.04 0.17 -0.10 -0.21 0.01 0.01 -0.02 7 1 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 8 8 0.02 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 8 0.02 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 -0.11 -0.06 0.22 0.15 0.13 -0.19 0.25 0.17 -0.29 11 1 0.11 -0.05 -0.30 0.02 0.10 -0.03 -0.02 0.17 0.09 12 6 0.09 -0.08 -0.09 -0.14 -0.27 0.12 -0.26 -0.21 0.25 13 1 0.16 0.19 -0.19 -0.04 -0.08 0.11 0.04 0.30 0.03 14 6 0.10 0.08 -0.09 -0.18 0.28 0.15 0.25 -0.17 -0.24 15 1 0.17 -0.16 -0.19 -0.04 0.04 0.11 -0.05 0.31 0.00 16 6 -0.11 0.05 0.22 0.17 -0.13 -0.21 -0.24 0.14 0.27 17 1 0.09 0.07 -0.31 0.02 -0.11 -0.02 0.02 0.16 -0.09 18 6 0.01 -0.02 -0.05 -0.01 0.02 0.03 0.02 0.00 -0.05 19 1 0.07 0.16 -0.14 -0.05 -0.10 0.09 0.04 0.05 -0.04 20 1 0.01 0.15 -0.16 0.01 -0.12 0.13 -0.03 0.09 -0.14 21 6 0.01 0.02 -0.05 -0.01 -0.02 0.03 -0.03 -0.01 0.05 22 1 0.01 -0.14 -0.16 0.01 0.11 0.12 0.02 0.09 0.15 23 1 0.07 -0.15 -0.14 -0.05 0.10 0.09 -0.05 0.06 0.06 52 53 54 A A A Frequencies -- 2650.4950 2657.0087 2672.7233 Red. masses -- 1.0786 1.0955 1.0896 Frc consts -- 4.4644 4.5567 4.5858 IR Inten -- 0.2531 26.5556 78.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.07 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 1 0.00 0.00 0.00 0.65 0.00 0.19 -0.04 0.00 -0.01 5 1 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 0.00 0.00 7 1 0.00 0.00 0.00 0.04 -0.02 0.73 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 0.02 19 1 0.30 0.17 0.36 -0.01 0.00 -0.01 -0.31 -0.18 -0.37 20 1 0.42 -0.16 -0.16 -0.02 0.01 0.01 -0.43 0.17 0.16 21 6 0.06 0.00 0.02 0.00 0.00 0.00 0.06 0.00 0.02 22 1 -0.44 -0.19 0.15 -0.02 -0.01 0.01 -0.42 -0.18 0.14 23 1 -0.30 0.18 -0.37 -0.01 0.00 -0.01 -0.29 0.18 -0.36 55 56 57 A A A Frequencies -- 2697.0042 2732.3212 2733.6945 Red. masses -- 1.0402 1.0530 1.0465 Frc consts -- 4.4579 4.6318 4.6079 IR Inten -- 29.3521 9.2102 38.8599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 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 1 0.69 0.00 0.24 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.01 0.02 -0.02 0.01 0.02 -0.01 0.01 0.01 -0.01 6 1 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 7 1 -0.08 0.02 -0.68 0.00 0.00 0.00 0.00 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 11 1 0.00 0.00 0.00 -0.02 -0.14 -0.01 0.01 0.07 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 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 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 17 1 0.00 0.00 0.00 0.02 -0.13 0.01 0.04 -0.21 0.01 18 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.04 19 1 -0.02 -0.01 -0.02 0.26 0.12 0.27 0.35 0.17 0.38 20 1 -0.01 0.00 0.00 -0.37 0.13 0.11 -0.51 0.18 0.15 21 6 0.00 0.00 0.00 -0.01 -0.03 0.04 0.01 0.01 -0.03 22 1 -0.01 0.00 0.00 0.52 0.20 -0.14 -0.37 -0.14 0.10 23 1 -0.02 0.01 -0.02 -0.36 0.18 -0.39 0.26 -0.13 0.28 58 59 60 A A A Frequencies -- 2737.3425 2741.7283 2749.3161 Red. masses -- 1.0694 1.0707 1.0755 Frc consts -- 4.7213 4.7422 4.7898 IR Inten -- 46.1795 36.5742 177.2646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.05 0.04 3 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.03 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.06 -0.15 0.15 0.03 0.08 -0.07 0.23 0.57 -0.55 6 1 0.05 -0.10 -0.10 0.05 -0.10 -0.10 -0.15 0.33 0.34 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 11 1 0.08 0.51 0.06 0.12 0.76 0.08 0.02 0.13 0.02 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.07 -0.06 -0.09 0.10 -0.09 -0.13 0.01 -0.01 -0.02 14 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.09 -0.09 0.11 0.05 0.05 -0.07 -0.05 -0.05 0.06 16 6 0.01 -0.05 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 17 1 -0.13 0.73 -0.05 0.09 -0.52 0.03 -0.04 0.21 -0.01 18 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.10 0.04 0.10 -0.05 -0.02 -0.05 0.01 0.00 0.01 20 1 -0.16 0.06 0.05 0.09 -0.03 -0.03 -0.02 0.01 0.01 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.05 0.02 -0.02 0.10 0.04 -0.03 0.01 0.00 0.00 23 1 -0.03 0.01 -0.03 -0.05 0.02 -0.06 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2755.7810 2759.6507 2770.5054 Red. masses -- 1.0824 1.0702 1.0779 Frc consts -- 4.8430 4.8021 4.8747 IR Inten -- 78.5321 68.6914 150.7904 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 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.13 -0.33 0.32 0.00 0.01 -0.01 -0.04 -0.10 0.10 6 1 -0.25 0.54 0.56 -0.01 0.02 0.02 -0.05 0.12 0.12 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.02 0.12 0.01 0.03 0.18 0.02 0.03 0.16 0.02 12 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.03 -0.02 -0.04 13 1 0.11 -0.10 -0.14 -0.39 0.33 0.49 -0.35 0.30 0.44 14 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.03 -0.04 15 1 0.09 0.09 -0.12 0.36 0.34 -0.45 -0.37 -0.35 0.46 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.01 -0.06 0.00 -0.03 0.14 -0.01 0.03 -0.16 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 23 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.179881645.796191768.58241 X 0.99983 0.00001 -0.01865 Y -0.00012 0.99998 -0.00595 Z 0.01865 0.00596 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09125 0.05263 0.04897 Rotational constants (GHZ): 1.90137 1.09658 1.02045 1 imaginary frequencies ignored. Zero-point vibrational energy 469995.1 (Joules/Mol) 112.33153 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.52 228.08 238.46 296.00 304.38 (Kelvin) 324.17 352.71 512.37 659.43 743.24 803.59 818.13 1000.12 1114.96 1116.99 1136.02 1188.36 1234.51 1254.29 1334.08 1364.24 1378.16 1408.93 1420.20 1438.65 1455.20 1479.17 1504.76 1515.02 1529.39 1567.38 1593.10 1644.74 1645.03 1681.19 1688.46 1714.34 1716.43 1732.71 1830.35 1845.76 1851.31 1854.07 1872.81 1879.19 1938.66 2037.13 2081.34 2269.47 2353.19 3813.47 3822.84 3845.45 3880.38 3931.20 3933.17 3938.42 3944.73 3955.65 3964.95 3970.52 3986.13 Zero-point correction= 0.179012 (Hartree/Particle) Thermal correction to Energy= 0.188408 Thermal correction to Enthalpy= 0.189352 Thermal correction to Gibbs Free Energy= 0.144760 Sum of electronic and zero-point Energies= 0.173010 Sum of electronic and thermal Energies= 0.182407 Sum of electronic and thermal Enthalpies= 0.183351 Sum of electronic and thermal Free Energies= 0.138759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.228 37.513 93.852 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.403 Vibrational 116.450 31.551 23.481 Vibration 1 0.600 1.962 3.850 Vibration 2 0.621 1.893 2.567 Vibration 3 0.624 1.885 2.483 Vibration 4 0.640 1.832 2.081 Vibration 5 0.643 1.823 2.030 Vibration 6 0.650 1.802 1.916 Vibration 7 0.660 1.771 1.765 Vibration 8 0.732 1.563 1.139 Vibration 9 0.816 1.342 0.771 Vibration 10 0.872 1.213 0.618 Vibration 11 0.914 1.121 0.527 Vibration 12 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.260121D-66 -66.584824 -153.317223 Total V=0 0.568409D+16 15.754661 36.276447 Vib (Bot) 0.593028D-80 -80.226925 -184.729321 Vib (Bot) 1 0.252066D+01 0.401513 0.924519 Vib (Bot) 2 0.127587D+01 0.105806 0.243628 Vib (Bot) 3 0.121758D+01 0.085497 0.196864 Vib (Bot) 4 0.967046D+00 -0.014553 -0.033509 Vib (Bot) 5 0.938264D+00 -0.027675 -0.063724 Vib (Bot) 6 0.875938D+00 -0.057527 -0.132460 Vib (Bot) 7 0.797964D+00 -0.098017 -0.225692 Vib (Bot) 8 0.516018D+00 -0.287335 -0.661614 Vib (Bot) 9 0.371621D+00 -0.429899 -0.989880 Vib (Bot) 10 0.313449D+00 -0.503834 -1.160120 Vib (Bot) 11 0.278674D+00 -0.554904 -1.277713 Vib (Bot) 12 0.271028D+00 -0.566986 -1.305533 Vib (V=0) 0.129587D+03 2.112560 4.864349 Vib (V=0) 1 0.306977D+01 0.487105 1.121602 Vib (V=0) 2 0.187034D+01 0.271921 0.626122 Vib (V=0) 3 0.181624D+01 0.259174 0.596771 Vib (V=0) 4 0.158866D+01 0.201031 0.462890 Vib (V=0) 5 0.156317D+01 0.194007 0.446718 Vib (V=0) 6 0.150860D+01 0.178573 0.411180 Vib (V=0) 7 0.144167D+01 0.158866 0.365803 Vib (V=0) 8 0.121852D+01 0.085833 0.197639 Vib (V=0) 9 0.112298D+01 0.050372 0.115985 Vib (V=0) 10 0.109013D+01 0.037477 0.086294 Vib (V=0) 11 0.107242D+01 0.030363 0.069913 Vib (V=0) 12 0.106873D+01 0.028869 0.066473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.595006D+06 5.774521 13.296327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008905 -0.000009548 0.000002792 2 6 0.009086612 0.001682085 -0.007449415 3 6 0.006847933 -0.005020139 -0.006759906 4 1 -0.000004339 0.000001836 0.000007461 5 1 0.000007617 -0.000007057 0.000015276 6 1 0.000003441 0.000015103 -0.000005120 7 1 -0.000000884 0.000002792 0.000006699 8 8 0.000008134 0.000007481 -0.000003572 9 8 0.000008452 -0.000015677 0.000006654 10 6 -0.006872349 0.005018848 0.006762947 11 1 0.000004612 -0.000015498 -0.000000136 12 6 0.000009114 0.000012491 -0.000000696 13 1 -0.000007948 -0.000002329 0.000006202 14 6 0.000019635 -0.000015294 0.000001317 15 1 -0.000008925 0.000000771 -0.000001529 16 6 -0.009109146 -0.001649365 0.007415619 17 1 0.000000299 0.000003330 0.000002364 18 6 0.000006668 0.000028662 -0.000023474 19 1 0.000005298 -0.000008164 0.000012747 20 1 0.000008747 -0.000007890 0.000001122 21 6 0.000024482 -0.000039789 -0.000016076 22 1 -0.000010945 0.000005223 0.000002524 23 1 -0.000017602 0.000012129 0.000016201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009109146 RMS 0.002738702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011128869 RMS 0.001421708 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00236 0.00394 0.00596 0.01178 0.01284 Eigenvalues --- 0.01454 0.01733 0.02095 0.02189 0.02681 Eigenvalues --- 0.02902 0.02969 0.03091 0.03464 0.03678 Eigenvalues --- 0.04505 0.04592 0.04604 0.05639 0.05915 Eigenvalues --- 0.07033 0.07321 0.07595 0.07971 0.08175 Eigenvalues --- 0.08419 0.09533 0.09947 0.10157 0.10438 Eigenvalues --- 0.10632 0.11936 0.14400 0.16468 0.18380 Eigenvalues --- 0.20114 0.21965 0.24136 0.24812 0.24945 Eigenvalues --- 0.24970 0.25184 0.25839 0.26290 0.26482 Eigenvalues --- 0.26921 0.27829 0.28045 0.29058 0.29811 Eigenvalues --- 0.32656 0.33160 0.34277 0.36254 0.38009 Eigenvalues --- 0.41255 0.42038 0.51888 0.55464 0.59486 Eigenvalues --- 0.645371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 70.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058795 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 -0.00001 0.00000 -0.00004 -0.00004 2.07528 R2 2.07383 0.00001 0.00000 0.00005 0.00005 2.07387 R3 2.74694 0.00000 0.00000 0.00000 0.00000 2.74694 R4 2.74488 0.00004 0.00000 -0.00002 -0.00002 2.74486 R5 2.62462 -0.00002 0.00000 -0.00009 -0.00009 2.62453 R6 2.02839 -0.00001 0.00000 -0.00004 -0.00004 2.02834 R7 2.67221 -0.00006 0.00000 0.00009 0.00009 2.67230 R8 4.05588 0.01113 0.00000 0.00000 0.00000 4.05588 R9 2.02546 0.00001 0.00000 0.00006 0.00006 2.02553 R10 2.66621 -0.00004 0.00000 0.00004 0.00004 2.66625 R11 4.14273 0.01094 0.00000 0.00000 0.00000 4.14273 R12 4.49476 0.00055 0.00000 -0.00204 -0.00204 4.49272 R13 2.05948 -0.00001 0.00000 -0.00007 -0.00007 2.05941 R14 2.60467 0.00005 0.00000 -0.00003 -0.00003 2.60464 R15 2.84636 0.00003 0.00000 0.00006 0.00006 2.84642 R16 2.05148 0.00000 0.00000 -0.00001 -0.00001 2.05147 R17 2.68114 0.00002 0.00000 0.00006 0.00006 2.68120 R18 2.05060 0.00001 0.00000 0.00003 0.00003 2.05063 R19 2.60858 -0.00005 0.00000 -0.00004 -0.00004 2.60854 R20 2.06090 0.00000 0.00000 -0.00001 -0.00001 2.06089 R21 2.84930 -0.00010 0.00000 0.00000 0.00000 2.84930 R22 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R23 2.09458 0.00029 0.00000 0.00007 0.00007 2.09465 R24 2.91118 -0.00004 0.00000 -0.00008 -0.00008 2.91110 R25 2.09540 -0.00001 0.00000 -0.00007 -0.00007 2.09533 R26 2.09837 0.00003 0.00000 0.00014 0.00014 2.09851 A1 2.02311 0.00000 0.00000 -0.00003 -0.00003 2.02308 A2 1.88914 -0.00009 0.00000 0.00001 0.00001 1.88915 A3 1.88984 0.00003 0.00000 0.00002 0.00002 1.88986 A4 1.89680 0.00005 0.00000 -0.00002 -0.00002 1.89678 A5 1.89800 -0.00006 0.00000 0.00004 0.00004 1.89804 A6 1.86043 0.00007 0.00000 -0.00001 -0.00001 1.86041 A7 2.31792 0.00003 0.00000 0.00028 0.00028 2.31820 A8 1.90831 0.00011 0.00000 -0.00001 -0.00001 1.90830 A9 1.93964 -0.00008 0.00000 -0.00016 -0.00016 1.93948 A10 2.32968 0.00003 0.00000 0.00009 0.00009 2.32977 A11 1.91253 -0.00003 0.00000 0.00001 0.00001 1.91254 A12 1.94566 0.00000 0.00000 -0.00012 -0.00012 1.94553 A13 1.87116 -0.00003 0.00000 -0.00001 -0.00001 1.87115 A14 1.87157 -0.00012 0.00000 -0.00002 -0.00002 1.87155 A15 1.53366 -0.00023 0.00000 -0.00095 -0.00095 1.53271 A16 1.58515 0.00053 0.00000 0.00016 0.00016 1.58530 A17 2.11237 0.00001 0.00000 0.00016 0.00016 2.11253 A18 2.00183 0.00003 0.00000 0.00003 0.00003 2.00185 A19 2.11206 -0.00005 0.00000 -0.00018 -0.00018 2.11188 A20 2.12119 -0.00002 0.00000 0.00009 0.00009 2.12128 A21 2.06230 0.00005 0.00000 -0.00002 -0.00002 2.06228 A22 2.08503 -0.00003 0.00000 -0.00005 -0.00005 2.08498 A23 2.08662 0.00002 0.00000 -0.00007 -0.00007 2.08655 A24 2.05933 -0.00005 0.00000 0.00007 0.00007 2.05940 A25 2.12192 0.00002 0.00000 0.00002 0.00002 2.12194 A26 2.11076 0.00002 0.00000 0.00001 0.00001 2.11077 A27 2.10477 0.00002 0.00000 0.00006 0.00006 2.10483 A28 1.99962 -0.00002 0.00000 -0.00002 -0.00002 1.99959 A29 1.87889 -0.00029 0.00000 0.00010 0.00010 1.87899 A30 1.92057 0.00035 0.00000 -0.00002 -0.00002 1.92055 A31 1.97180 0.00009 0.00000 0.00002 0.00002 1.97182 A32 1.84541 -0.00008 0.00000 -0.00024 -0.00024 1.84517 A33 1.91171 0.00014 0.00000 0.00004 0.00004 1.91176 A34 1.93043 -0.00023 0.00000 0.00008 0.00008 1.93051 A35 1.88367 0.00197 0.00000 0.00054 0.00054 1.88421 A36 1.97183 -0.00006 0.00000 0.00007 0.00007 1.97190 A37 1.91940 0.00006 0.00000 0.00004 0.00004 1.91945 A38 1.88083 -0.00002 0.00000 -0.00020 -0.00020 1.88063 A39 1.93016 -0.00002 0.00000 0.00010 0.00010 1.93026 A40 1.91186 0.00006 0.00000 -0.00005 -0.00005 1.91181 A41 1.84476 -0.00001 0.00000 0.00003 0.00003 1.84478 D1 2.06278 -0.00006 0.00000 0.00079 0.00079 2.06357 D2 -2.00965 -0.00009 0.00000 0.00075 0.00075 -2.00891 D3 0.03324 -0.00009 0.00000 0.00078 0.00078 0.03402 D4 -2.06681 0.00019 0.00000 -0.00078 -0.00078 -2.06758 D5 2.64207 -0.00030 0.00000 -0.00065 -0.00065 2.64142 D6 2.00436 0.00020 0.00000 -0.00078 -0.00078 2.00358 D7 0.43005 -0.00029 0.00000 -0.00065 -0.00065 0.42940 D8 -0.03774 0.00013 0.00000 -0.00077 -0.00077 -0.03851 D9 -1.61205 -0.00036 0.00000 -0.00064 -0.00064 -1.61268 D10 0.04526 -0.00006 0.00000 -0.00028 -0.00028 0.04498 D11 -2.58660 -0.00005 0.00000 -0.00018 -0.00018 -2.58679 D12 2.62423 0.00006 0.00000 -0.00009 -0.00009 2.62414 D13 -0.00763 0.00007 0.00000 0.00001 0.00001 -0.00762 D14 0.02854 -0.00012 0.00000 0.00048 0.00048 0.02902 D15 1.56491 -0.00020 0.00000 -0.00047 -0.00047 1.56444 D16 2.73719 -0.00001 0.00000 0.00077 0.00077 2.73796 D17 -2.00963 -0.00009 0.00000 -0.00018 -0.00018 -2.00980 D18 -0.01643 0.00002 0.00000 -0.00050 -0.00050 -0.01693 D19 -2.76771 0.00001 0.00000 -0.00048 -0.00048 -2.76819 D20 1.83690 0.00030 0.00000 0.00053 0.00053 1.83743 D21 -0.03436 0.00044 0.00000 0.00056 0.00056 -0.03380 D22 -0.01753 0.00001 0.00000 -0.00033 -0.00033 -0.01785 D23 2.93979 0.00005 0.00000 -0.00016 -0.00016 2.93963 D24 2.74912 -0.00003 0.00000 -0.00030 -0.00030 2.74883 D25 -0.57675 0.00000 0.00000 -0.00013 -0.00013 -0.57688 D26 -2.95126 0.00004 0.00000 0.00079 0.00079 -2.95047 D27 -0.78542 0.00001 0.00000 0.00100 0.00100 -0.78442 D28 1.21740 0.00002 0.00000 0.00094 0.00094 1.21834 D29 0.54301 0.00009 0.00000 0.00073 0.00073 0.54373 D30 2.70884 0.00006 0.00000 0.00094 0.00094 2.70978 D31 -1.57153 0.00007 0.00000 0.00088 0.00088 -1.57064 D32 -2.96397 -0.00002 0.00000 -0.00025 -0.00025 -2.96422 D33 -0.00654 -0.00005 0.00000 -0.00012 -0.00012 -0.00666 D34 -0.00273 0.00001 0.00000 -0.00007 -0.00007 -0.00280 D35 2.95471 -0.00001 0.00000 0.00006 0.00006 2.95476 D36 -2.95543 0.00005 0.00000 -0.00003 -0.00003 -2.95546 D37 0.59507 0.00000 0.00000 -0.00018 -0.00018 0.59490 D38 -0.00192 0.00002 0.00000 0.00009 0.00009 -0.00184 D39 -2.73460 -0.00003 0.00000 -0.00006 -0.00006 -2.73466 D40 1.53893 0.00011 0.00000 0.00091 0.00091 1.53984 D41 -2.74112 0.00004 0.00000 0.00067 0.00067 -2.74045 D42 -0.57407 0.00008 0.00000 0.00077 0.00077 -0.57330 D43 -1.21827 0.00006 0.00000 0.00077 0.00077 -1.21750 D44 0.78486 -0.00001 0.00000 0.00053 0.00053 0.78539 D45 2.95191 0.00003 0.00000 0.00063 0.00063 2.95255 D46 0.73077 0.00074 0.00000 -0.00043 -0.00043 0.73034 D47 2.75507 0.00053 0.00000 -0.00045 -0.00045 2.75462 D48 -1.46004 0.00053 0.00000 -0.00050 -0.00050 -1.46054 D49 0.01777 -0.00015 0.00000 -0.00097 -0.00097 0.01681 D50 -2.14215 -0.00016 0.00000 -0.00115 -0.00115 -2.14330 D51 2.11463 -0.00018 0.00000 -0.00121 -0.00121 2.11342 D52 -2.07650 0.00006 0.00000 -0.00114 -0.00114 -2.07764 D53 2.04676 0.00005 0.00000 -0.00132 -0.00132 2.04544 D54 0.02035 0.00004 0.00000 -0.00138 -0.00138 0.01897 D55 2.17941 0.00021 0.00000 -0.00092 -0.00092 2.17849 D56 0.01949 0.00020 0.00000 -0.00110 -0.00110 0.01838 D57 -2.00692 0.00018 0.00000 -0.00116 -0.00116 -2.00808 Item Value Threshold Converged? 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BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:27:50 2017.