Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18772. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-exte nsion-reactant1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08782 0.22954 0. C 0.45542 0.22954 0. C 0.45536 1.77273 0. C -1.08787 1.77273 -0.00027 H -1.54082 -0.22357 -0.90642 H 0.90833 -0.22327 -0.90662 H 0.90829 2.22548 -0.90666 H 0.90809 2.22586 0.9065 H -1.54057 2.22526 -0.90724 H -1.54114 2.22599 0.90596 C -1.71585 -0.3989 1.25787 C 1.08373 -0.39901 1.25768 O -2.60238 -1.28523 1.14804 O 2.3332 -0.40283 1.40728 O -1.5052 0.16725 2.59668 O 0.4595 -1.12137 2.21744 C -2.56614 -0.02873 3.53523 H -2.71841 -1.07681 3.68769 H -2.30931 0.4334 4.46549 H -3.46458 0.41058 3.1548 C 1.2203 -2.04449 3.00098 H 1.74914 -2.71147 2.35263 H 1.91947 -1.50668 3.60664 H 0.56156 -2.60603 3.62997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 1.11 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 1.11 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(3,4) 1.5432 estimate D2E/DX2 ! ! R9 R(3,7) 1.11 estimate D2E/DX2 ! ! R10 R(3,8) 1.11 estimate D2E/DX2 ! ! R11 R(4,9) 1.1101 estimate D2E/DX2 ! ! R12 R(4,10) 1.11 estimate D2E/DX2 ! ! R13 R(11,13) 1.2584 estimate D2E/DX2 ! ! R14 R(11,15) 1.4688 estimate D2E/DX2 ! ! R15 R(12,14) 1.2584 estimate D2E/DX2 ! ! R16 R(12,16) 1.3537 estimate D2E/DX2 ! ! R17 R(15,17) 1.43 estimate D2E/DX2 ! ! R18 R(16,21) 1.43 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! R21 R(17,20) 1.07 estimate D2E/DX2 ! ! R22 R(21,22) 1.07 estimate D2E/DX2 ! ! R23 R(21,23) 1.07 estimate D2E/DX2 ! ! R24 R(21,24) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.0856 estimate D2E/DX2 ! ! A3 A(2,1,11) 114.0671 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0826 estimate D2E/DX2 ! ! A5 A(4,1,11) 114.0925 estimate D2E/DX2 ! ! A6 A(5,1,11) 109.5109 estimate D2E/DX2 ! ! A7 A(1,2,3) 89.9977 estimate D2E/DX2 ! ! A8 A(1,2,6) 114.0807 estimate D2E/DX2 ! ! A9 A(1,2,12) 114.0787 estimate D2E/DX2 ! ! A10 A(3,2,6) 114.0763 estimate D2E/DX2 ! ! A11 A(3,2,12) 114.0896 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.5156 estimate D2E/DX2 ! ! A13 A(2,3,4) 90.0022 estimate D2E/DX2 ! ! A14 A(2,3,7) 114.0706 estimate D2E/DX2 ! ! A15 A(2,3,8) 114.093 estimate D2E/DX2 ! ! A16 A(4,3,7) 114.0724 estimate D2E/DX2 ! ! A17 A(4,3,8) 114.0802 estimate D2E/DX2 ! ! A18 A(7,3,8) 109.5196 estimate D2E/DX2 ! ! A19 A(1,4,3) 89.9985 estimate D2E/DX2 ! ! A20 A(1,4,9) 114.067 estimate D2E/DX2 ! ! A21 A(1,4,10) 114.0921 estimate D2E/DX2 ! ! A22 A(3,4,9) 114.0758 estimate D2E/DX2 ! ! A23 A(3,4,10) 114.0918 estimate D2E/DX2 ! ! A24 A(9,4,10) 109.5139 estimate D2E/DX2 ! ! A25 A(1,11,13) 120.2269 estimate D2E/DX2 ! ! A26 A(1,11,15) 121.9202 estimate D2E/DX2 ! ! A27 A(13,11,15) 116.8774 estimate D2E/DX2 ! ! A28 A(2,12,14) 120.2269 estimate D2E/DX2 ! ! A29 A(2,12,16) 127.4924 estimate D2E/DX2 ! ! A30 A(14,12,16) 111.8351 estimate D2E/DX2 ! ! A31 A(11,15,17) 116.0415 estimate D2E/DX2 ! ! A32 A(12,16,21) 119.1829 estimate D2E/DX2 ! ! A33 A(15,17,18) 109.4712 estimate D2E/DX2 ! ! A34 A(15,17,19) 109.4712 estimate D2E/DX2 ! ! A35 A(15,17,20) 109.4712 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.4713 estimate D2E/DX2 ! ! A37 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A38 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A39 A(16,21,22) 109.4712 estimate D2E/DX2 ! ! A40 A(16,21,23) 109.4712 estimate D2E/DX2 ! ! A41 A(16,21,24) 109.4712 estimate D2E/DX2 ! ! A42 A(22,21,23) 109.4713 estimate D2E/DX2 ! ! A43 A(22,21,24) 109.4712 estimate D2E/DX2 ! ! A44 A(23,21,24) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.01 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -116.53 estimate D2E/DX2 ! ! D3 D(4,1,2,12) 116.5645 estimate D2E/DX2 ! ! D4 D(5,1,2,3) 116.5601 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 0.0201 estimate D2E/DX2 ! ! D6 D(5,1,2,12) -126.8854 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -116.547 estimate D2E/DX2 ! ! D8 D(11,1,2,6) 126.9129 estimate D2E/DX2 ! ! D9 D(11,1,2,12) 0.0074 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.01 estimate D2E/DX2 ! ! D11 D(2,1,4,9) 116.5268 estimate D2E/DX2 ! ! D12 D(2,1,4,10) -116.5703 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -116.5628 estimate D2E/DX2 ! ! D14 D(5,1,4,9) -0.026 estimate D2E/DX2 ! ! D15 D(5,1,4,10) 126.877 estimate D2E/DX2 ! ! D16 D(11,1,4,3) 116.5243 estimate D2E/DX2 ! ! D17 D(11,1,4,9) -126.9389 estimate D2E/DX2 ! ! D18 D(11,1,4,10) -0.036 estimate D2E/DX2 ! ! D19 D(2,1,11,13) -129.253 estimate D2E/DX2 ! ! D20 D(2,1,11,15) 62.4012 estimate D2E/DX2 ! ! D21 D(4,1,11,13) 129.2245 estimate D2E/DX2 ! ! D22 D(4,1,11,15) -39.1212 estimate D2E/DX2 ! ! D23 D(5,1,11,13) -0.0227 estimate D2E/DX2 ! ! D24 D(5,1,11,15) -168.3684 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.01 estimate D2E/DX2 ! ! D26 D(1,2,3,7) -116.5456 estimate D2E/DX2 ! ! D27 D(1,2,3,8) 116.5393 estimate D2E/DX2 ! ! D28 D(6,2,3,4) 116.5339 estimate D2E/DX2 ! ! D29 D(6,2,3,7) -0.0017 estimate D2E/DX2 ! ! D30 D(6,2,3,8) -126.9168 estimate D2E/DX2 ! ! D31 D(12,2,3,4) -116.5547 estimate D2E/DX2 ! ! D32 D(12,2,3,7) 126.9097 estimate D2E/DX2 ! ! D33 D(12,2,3,8) -0.0054 estimate D2E/DX2 ! ! D34 D(1,2,12,14) -176.6542 estimate D2E/DX2 ! ! D35 D(1,2,12,16) 11.6612 estimate D2E/DX2 ! ! D36 D(3,2,12,14) -75.1317 estimate D2E/DX2 ! ! D37 D(3,2,12,16) 113.1836 estimate D2E/DX2 ! ! D38 D(6,2,12,14) 54.1086 estimate D2E/DX2 ! ! D39 D(6,2,12,16) -117.5761 estimate D2E/DX2 ! ! D40 D(2,3,4,1) 0.01 estimate D2E/DX2 ! ! D41 D(2,3,4,9) -116.5189 estimate D2E/DX2 ! ! D42 D(2,3,4,10) 116.5706 estimate D2E/DX2 ! ! D43 D(7,3,4,1) 116.544 estimate D2E/DX2 ! ! D44 D(7,3,4,9) 0.0151 estimate D2E/DX2 ! ! D45 D(7,3,4,10) -126.8954 estimate D2E/DX2 ! ! D46 D(8,3,4,1) -116.5508 estimate D2E/DX2 ! ! D47 D(8,3,4,9) 126.9203 estimate D2E/DX2 ! ! D48 D(8,3,4,10) 0.0098 estimate D2E/DX2 ! ! D49 D(1,11,15,17) 150.3034 estimate D2E/DX2 ! ! D50 D(13,11,15,17) -18.4123 estimate D2E/DX2 ! ! D51 D(2,12,16,21) 155.678 estimate D2E/DX2 ! ! D52 D(14,12,16,21) -16.5856 estimate D2E/DX2 ! ! D53 D(11,15,17,18) 60.7087 estimate D2E/DX2 ! ! D54 D(11,15,17,19) -179.2913 estimate D2E/DX2 ! ! D55 D(11,15,17,20) -59.2913 estimate D2E/DX2 ! ! D56 D(12,16,21,22) -53.6914 estimate D2E/DX2 ! ! D57 D(12,16,21,23) 66.3086 estimate D2E/DX2 ! ! D58 D(12,16,21,24) -173.6914 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 136 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087824 0.229541 0.000000 2 6 0 0.455423 0.229541 0.000000 3 6 0 0.455362 1.772731 0.000000 4 6 0 -1.087867 1.772728 -0.000270 5 1 0 -1.540818 -0.223572 -0.906420 6 1 0 0.908331 -0.223272 -0.906615 7 1 0 0.908288 2.225485 -0.906656 8 1 0 0.908087 2.225861 0.906504 9 1 0 -1.540566 2.225257 -0.907235 10 1 0 -1.541137 2.225991 0.905959 11 6 0 -1.715845 -0.398902 1.257875 12 6 0 1.083728 -0.399008 1.257680 13 8 0 -2.602376 -1.285226 1.148042 14 8 0 2.333198 -0.402833 1.407284 15 8 0 -1.505198 0.167254 2.596679 16 8 0 0.459495 -1.121372 2.217442 17 6 0 -2.566144 -0.028726 3.535234 18 1 0 -2.718405 -1.076807 3.687690 19 1 0 -2.309306 0.433405 4.465486 20 1 0 -3.464576 0.410581 3.154800 21 6 0 1.220300 -2.044486 3.000985 22 1 0 1.749142 -2.711467 2.352632 23 1 0 1.919473 -1.506677 3.606640 24 1 0 0.561556 -2.606033 3.629969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543247 0.000000 3 C 2.182397 1.543190 0.000000 4 C 1.543187 2.182469 1.543229 0.000000 5 H 1.110005 2.238724 2.965056 2.238635 0.000000 6 H 2.238666 1.110007 2.238562 2.964841 2.449149 7 H 2.964841 2.238505 1.110024 2.238562 3.463524 8 H 2.964912 2.238738 1.109971 2.238616 3.909418 9 H 2.238511 2.964782 2.238657 1.110092 2.448829 10 H 2.238765 2.965270 2.238798 1.110023 3.047142 11 C 1.540000 2.586812 3.318490 2.587134 2.178428 12 C 2.586982 1.540000 2.587093 3.318840 3.406222 13 O 2.430306 3.600368 4.474244 3.600478 2.544568 14 O 3.752831 2.430306 3.199969 4.291616 4.515901 15 O 2.630745 3.254329 3.628235 3.081534 3.525013 16 O 3.022617 2.596543 3.645943 3.960858 3.816519 17 C 3.840574 4.657730 4.987246 4.234422 4.562625 18 H 4.238443 5.037736 5.638415 4.937566 4.818773 19 H 4.634020 5.256030 5.420124 4.819614 5.466220 20 H 3.954047 5.035070 5.212881 4.178355 4.538337 21 C 4.416395 3.842153 4.915504 5.376457 5.119308 22 H 4.715165 3.982225 5.226545 5.804548 5.256889 23 H 5.006610 4.262130 5.089793 5.727862 5.829896 24 H 4.892608 4.607431 5.688720 5.922228 5.538495 6 7 8 9 10 6 H 0.000000 7 H 2.448757 0.000000 8 H 3.047237 1.813160 0.000000 9 H 3.463003 2.448854 3.047220 0.000000 10 H 3.909502 3.047172 2.449224 1.813194 0.000000 11 C 3.406195 4.296356 3.727983 3.406557 2.654135 12 C 2.178490 3.406331 2.654074 4.296573 3.728840 13 O 4.204096 5.373233 4.970857 4.204176 3.676068 14 O 2.723347 3.780575 3.031791 5.222060 4.708770 15 O 4.272084 4.725948 3.594231 4.063747 2.664249 16 O 3.281428 4.600311 3.622673 4.996377 4.114287 17 C 5.642681 6.073181 4.905473 5.086038 3.612129 18 H 5.915182 6.720569 5.638622 5.779643 4.475764 19 H 6.296339 6.513399 5.121608 5.715577 4.058778 20 H 6.001597 6.237887 5.241207 4.847163 3.471687 21 C 4.322439 5.796521 4.766570 6.413054 5.500149 22 H 4.185782 5.975240 5.213048 6.769059 6.107151 23 H 4.799897 5.943179 4.716512 6.802520 5.762145 24 H 5.135991 6.636623 5.557387 6.953165 5.932117 11 12 13 14 15 11 C 0.000000 12 C 2.799574 0.000000 13 O 1.258400 3.792726 0.000000 14 O 4.051801 1.258400 5.020529 0.000000 15 O 1.468775 2.969194 2.326381 4.058688 0.000000 16 O 2.484923 1.353744 3.247387 2.164120 2.380000 17 C 2.458943 4.318093 2.697923 5.354594 1.430000 18 H 2.714532 4.562958 2.550826 5.583295 2.051796 19 H 3.366556 4.742954 3.747668 5.621809 2.051796 20 H 2.704005 4.994154 2.765181 6.109798 2.051796 21 C 3.790426 2.401117 4.315405 2.544297 3.533213 22 H 4.307271 2.643703 4.735072 2.562146 4.351704 23 H 4.467595 2.728189 5.151783 2.495357 3.943405 24 H 3.960406 3.281979 4.232607 3.596267 3.609749 16 17 18 19 20 16 O 0.000000 17 C 3.476341 0.000000 18 H 3.501809 1.070000 0.000000 19 H 3.890667 1.070000 1.747303 0.000000 20 H 4.315536 1.070000 1.747303 1.747303 0.000000 21 C 1.430000 4.322715 4.113558 4.554429 5.291415 22 H 2.051796 5.217024 4.940999 5.552060 6.129723 23 H 2.051796 4.723368 4.658463 4.731185 5.733064 24 H 2.051796 4.053887 3.619394 4.263581 5.053265 21 22 23 24 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 24 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346477 1.417475 0.748517 2 6 0 -1.151389 1.175941 0.466260 3 6 0 -1.093308 2.181956 -0.702499 4 6 0 0.404477 2.423685 -0.420073 5 1 0 0.553596 1.865532 1.742729 6 1 0 -1.823568 1.482556 1.294679 7 1 0 -1.731466 3.078938 -0.559908 8 1 0 -1.300146 1.733890 -1.696727 9 1 0 0.645231 3.462489 -0.111481 10 1 0 1.076932 2.117707 -1.248526 11 6 0 1.231484 0.172769 0.550852 12 6 0 -1.485817 -0.265316 0.039018 13 8 0 2.032506 -0.184781 1.453123 14 8 0 -2.663117 -0.574368 -0.280389 15 8 0 1.366642 -0.484485 -0.755689 16 8 0 -0.678899 -1.350650 0.098665 17 6 0 2.612179 -1.142583 -1.001543 18 1 0 2.756805 -1.915116 -0.275474 19 1 0 2.601453 -1.571744 -1.981648 20 1 0 3.410254 -0.433312 -0.931467 21 6 0 -1.265739 -2.652872 0.167495 22 1 0 -1.958265 -2.689382 0.982342 23 1 0 -1.780126 -2.861085 -0.747356 24 1 0 -0.497928 -3.382537 0.319003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0751142 0.9470514 0.6188157 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.654746664158 2.678638897194 1.414491390260 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 -2.175810685638 2.222206981961 0.881102766254 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.066052651185 4.123299812149 -1.327530163800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.764350155427 4.580101284389 -0.793823634438 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 H5 Shell 5 S 6 bf 17 - 17 1.046145771432 3.525344425684 3.293280617850 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 18 - 18 -3.446044410432 2.801625230799 2.446588960319 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 19 - 19 -3.271995809551 5.818349377913 -1.058072871600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.456919419830 3.276577006478 -3.206350252025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.219310641456 6.543155273516 -0.210669367955 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.035106382492 4.001885685591 -2.359371520455 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.327166784397 0.326486115798 1.040960098634 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 C12 Shell 12 SP 6 bf 27 - 30 -2.807786426774 -0.501374792324 0.073732716101 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 O13 Shell 13 SP 6 bf 31 - 34 3.840878852174 -0.349186190595 2.746004327548 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 O14 Shell 14 SP 6 bf 35 - 38 -5.032562281996 -1.085397389080 -0.529859162387 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 O15 Shell 15 SP 6 bf 39 - 42 2.582578692360 -0.915544063584 -1.428045225167 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 O16 Shell 16 SP 6 bf 43 - 46 -1.282934111310 -2.552357672501 0.186449049904 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 C17 Shell 17 SP 6 bf 47 - 50 4.936302776395 -2.159169386682 -1.892641303788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 5.209606357307 -3.619045064570 -0.520569783878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 4.916033500920 -2.970166451910 -3.744771177604 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 53 - 53 6.444445961160 -0.818840967275 -1.760217635704 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 54 - 57 -2.391899249260 -5.013200683967 0.316520422010 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 58 - 58 -3.700584217707 -5.082195677567 1.856356601783 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 59 - 59 -3.363951208915 -5.406666834469 -1.412297522148 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 H24 Shell 24 S 6 bf 60 - 60 -0.940946963278 -6.392068849216 0.602828284822 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 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.3753201262 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.221948871799 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9946 ********************************************************************** 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) (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 -- -1.16951 -1.14910 -1.13513 -1.09993 -1.09057 Alpha occ. eigenvalues -- -0.97684 -0.94527 -0.90237 -0.89845 -0.78776 Alpha occ. eigenvalues -- -0.78385 -0.71662 -0.66679 -0.65712 -0.62624 Alpha occ. eigenvalues -- -0.61227 -0.60227 -0.59359 -0.58423 -0.56146 Alpha occ. eigenvalues -- -0.54068 -0.52705 -0.52409 -0.51107 -0.49433 Alpha occ. eigenvalues -- -0.48360 -0.47535 -0.45931 -0.45070 -0.44848 Alpha occ. eigenvalues -- -0.41503 -0.40262 -0.39798 -0.39032 Alpha virt. eigenvalues -- -0.00268 0.01256 0.02666 0.03779 0.08305 Alpha virt. eigenvalues -- 0.09236 0.09712 0.09968 0.10989 0.13085 Alpha virt. eigenvalues -- 0.14148 0.14966 0.16069 0.16693 0.16952 Alpha virt. eigenvalues -- 0.17858 0.18232 0.19659 0.19761 0.19789 Alpha virt. eigenvalues -- 0.19878 0.20072 0.20300 0.20505 0.21882 Alpha virt. eigenvalues -- 0.22157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16951 -1.14910 -1.13513 -1.09993 -1.09057 1 1 C 1S 0.09064 0.40516 -0.13987 -0.10000 -0.04323 2 1PX -0.03072 -0.05176 0.11093 0.01354 -0.02323 3 1PY -0.00704 -0.00261 -0.07604 -0.01099 0.01477 4 1PZ -0.02407 -0.08155 0.06831 0.02477 -0.03665 5 2 C 1S 0.15057 0.35495 -0.23053 0.00463 0.00752 6 1PX 0.00203 0.10754 -0.04114 -0.08510 -0.00670 7 1PY -0.05468 0.06265 -0.04637 -0.05410 0.00021 8 1PZ -0.02825 -0.04805 0.04118 -0.01172 -0.01211 9 3 C 1S 0.08313 0.31371 -0.21866 -0.04447 0.01871 10 1PX 0.01448 0.08388 -0.04812 -0.03698 0.00291 11 1PY -0.02765 -0.05133 0.03248 -0.01075 -0.00275 12 1PZ 0.02362 0.08945 -0.05759 -0.01218 0.00028 13 4 C 1S 0.06975 0.32554 -0.19577 -0.09133 0.01338 14 1PX -0.02252 -0.08209 0.06767 0.01378 -0.00399 15 1PY -0.02251 -0.08642 0.03713 0.01888 -0.00275 16 1PZ 0.01250 0.06200 -0.02688 -0.01718 -0.00900 17 5 H 1S 0.02777 0.14291 -0.03375 -0.03282 -0.03443 18 6 H 1S 0.05380 0.11870 -0.08051 0.01668 0.00068 19 7 H 1S 0.02588 0.10477 -0.07581 -0.01430 0.00634 20 8 H 1S 0.03464 0.10542 -0.07507 -0.00653 0.00861 21 9 H 1S 0.02157 0.10929 -0.06715 -0.03294 0.00276 22 10 H 1S 0.02422 0.11420 -0.06085 -0.03283 0.01220 23 11 C 1S 0.03410 0.34313 0.33177 -0.00443 -0.03158 24 1PX -0.02682 0.03446 0.21902 0.05258 -0.04506 25 1PY 0.01495 0.02200 -0.13647 -0.02837 -0.06315 26 1PZ -0.00607 0.06332 0.14223 0.03499 -0.28383 27 12 C 1S 0.46242 0.04141 -0.04830 0.19305 0.01017 28 1PX -0.06211 0.04167 0.01629 -0.36803 -0.00846 29 1PY -0.19153 0.14422 -0.09737 0.08324 0.00827 30 1PZ -0.02643 0.02110 -0.00217 -0.07860 -0.00465 31 13 O 1S -0.00659 0.30069 0.58149 0.09155 -0.34335 32 1PX -0.00546 -0.11369 -0.15705 -0.01342 0.09244 33 1PY 0.00314 0.06006 0.06313 0.00496 -0.06388 34 1PZ -0.00098 -0.12434 -0.20471 -0.02186 0.03880 35 14 O 1S 0.39348 -0.06382 -0.02058 0.61240 0.01819 36 1PX 0.24100 -0.01987 -0.01099 0.20615 0.00673 37 1PY 0.01911 0.02770 -0.02846 0.10225 0.00513 38 1PZ 0.06503 -0.00437 -0.00383 0.06195 0.00116 39 15 O 1S 0.00662 0.14910 0.25255 -0.00659 0.72954 40 1PX -0.00617 0.02264 0.09640 0.01810 0.17416 41 1PY 0.00889 0.03127 -0.01637 -0.01112 -0.04400 42 1PZ 0.00655 0.07975 0.09011 -0.00451 0.05498 43 16 O 1S 0.57674 -0.16673 0.14717 -0.51669 -0.02135 44 1PX -0.22175 0.05987 -0.03104 0.04351 0.00943 45 1PY 0.05368 0.05185 -0.03125 0.05206 0.00826 46 1PZ -0.00863 0.00474 0.00298 -0.01665 -0.00235 47 17 C 1S -0.00381 0.05252 0.14814 0.01573 0.34634 48 1PX 0.00047 -0.02469 -0.05666 -0.00156 -0.15478 49 1PY 0.00043 0.02319 0.04053 0.00164 0.09068 50 1PZ 0.00038 0.02450 0.04279 0.00219 0.04212 51 18 H 1S -0.00128 0.02557 0.06841 0.00695 0.13056 52 19 H 1S -0.00159 0.01205 0.04475 0.00560 0.12608 53 20 H 1S -0.00109 0.02689 0.06534 0.00705 0.13472 54 21 C 1S 0.20545 -0.09401 0.07060 -0.18028 -0.01295 55 1PX 0.01519 -0.01197 0.01322 -0.05663 -0.00139 56 1PY 0.14784 -0.04818 0.03658 -0.10157 -0.00613 57 1PZ -0.00887 0.00388 -0.00163 0.00122 -0.00026 58 22 H 1S 0.08954 -0.03706 0.02710 -0.06100 -0.00524 59 23 H 1S 0.08545 -0.03723 0.02658 -0.05849 -0.00458 60 24 H 1S 0.05661 -0.03108 0.02553 -0.06896 -0.00364 6 7 8 9 10 O O O O O Eigenvalues -- -0.97684 -0.94527 -0.90237 -0.89845 -0.78776 1 1 C 1S 0.00827 -0.18098 -0.10544 0.41606 -0.12750 2 1PX 0.01582 -0.11087 -0.16873 0.06870 0.07958 3 1PY 0.10192 0.08306 -0.12304 -0.09553 0.03611 4 1PZ -0.03105 0.01256 0.07489 0.09033 -0.12255 5 2 C 1S -0.10233 0.12793 0.43973 0.04012 -0.11410 6 1PX 0.01127 -0.06770 -0.10926 0.12011 -0.03056 7 1PY 0.14812 0.02417 -0.10042 -0.09754 -0.23662 8 1PZ -0.01969 -0.04553 0.02000 0.14898 -0.06310 9 3 C 1S 0.14376 0.18413 0.01557 -0.40632 -0.13773 10 1PX 0.04808 -0.02578 -0.15176 0.01566 0.12791 11 1PY 0.04286 -0.00904 -0.11851 -0.04238 0.01323 12 1PZ -0.00019 0.01513 0.07089 0.05094 -0.07325 13 4 C 1S 0.18897 -0.00592 -0.40790 -0.10974 0.30624 14 1PX -0.03204 -0.07748 -0.06498 0.12778 0.12904 15 1PY 0.01288 0.04070 -0.02575 -0.07878 0.06098 16 1PZ -0.00212 -0.03647 -0.00002 0.13270 -0.08737 17 5 H 1S 0.01172 -0.06677 -0.05369 0.21140 -0.10047 18 6 H 1S -0.03443 0.06273 0.22185 0.02347 -0.10669 19 7 H 1S 0.06710 0.08738 0.00750 -0.20234 -0.10211 20 8 H 1S 0.04954 0.07899 0.01323 -0.19833 -0.03887 21 9 H 1S 0.08664 0.00258 -0.20403 -0.05435 0.17597 22 10 H 1S 0.07242 -0.02188 -0.19932 -0.04963 0.21139 23 11 C 1S -0.07770 -0.29818 -0.02538 0.16688 -0.03296 24 1PX 0.05602 0.10343 -0.00308 -0.14423 0.03227 25 1PY 0.01350 -0.04538 -0.07425 0.19864 -0.01589 26 1PZ 0.03623 0.17002 -0.00026 0.04943 -0.02780 27 12 C 1S -0.27312 0.07576 0.18215 0.02382 0.35076 28 1PX -0.20543 0.05868 0.05561 -0.00356 0.11603 29 1PY 0.00447 0.02823 0.24347 0.02182 -0.00038 30 1PZ -0.04869 0.01769 0.08913 0.03897 0.03742 31 13 O 1S 0.04770 0.18464 0.03850 -0.20597 0.04404 32 1PX 0.01744 0.04472 -0.00483 -0.04663 0.02833 33 1PY 0.00293 -0.02771 -0.02478 0.06325 -0.01460 34 1PZ 0.00555 0.04123 0.00281 0.00541 -0.00075 35 14 O 1S 0.16911 -0.10334 -0.20853 0.01891 -0.30226 36 1PX -0.04194 0.00602 0.01799 0.00347 0.17988 37 1PY -0.02250 0.01455 0.06516 -0.00294 0.00846 38 1PZ -0.00960 0.00198 0.03110 0.01609 0.04938 39 15 O 1S -0.05035 -0.28375 0.07583 -0.21056 -0.02178 40 1PX 0.06235 0.20101 -0.02780 0.07286 -0.00290 41 1PY -0.03906 -0.19562 -0.00242 -0.02684 0.02208 42 1PZ -0.05368 -0.19770 0.02014 -0.03794 0.00260 43 16 O 1S -0.15118 0.06720 -0.14428 -0.07839 -0.27830 44 1PX -0.00843 -0.01901 -0.01058 -0.00853 -0.17402 45 1PY -0.41776 0.07632 -0.06564 -0.01390 0.29173 46 1PZ 0.00906 -0.00018 0.03344 0.01908 -0.00613 47 17 C 1S 0.10419 0.49928 -0.09101 0.31278 0.00685 48 1PX 0.00577 0.06451 -0.03088 0.09172 0.01831 49 1PY -0.00411 -0.05013 0.00969 -0.04479 -0.00029 50 1PZ -0.00832 -0.04499 0.01100 -0.03232 -0.00142 51 18 H 1S 0.04626 0.23214 -0.04267 0.15304 0.00442 52 19 H 1S 0.05154 0.25718 -0.04909 0.16908 0.00402 53 20 H 1S 0.04766 0.23268 -0.05109 0.16370 0.01164 54 21 C 1S 0.54352 -0.12215 0.29795 0.08598 0.18382 55 1PX 0.01713 0.00340 -0.02301 -0.01548 -0.16984 56 1PY -0.03320 0.02359 -0.08484 -0.03322 -0.18198 57 1PZ 0.00105 -0.00069 0.01576 0.00688 0.01598 58 22 H 1S 0.24061 -0.05790 0.15285 0.04859 0.16039 59 23 H 1S 0.24242 -0.05865 0.14217 0.04347 0.14389 60 24 H 1S 0.26333 -0.06225 0.16083 0.04670 0.09150 11 12 13 14 15 O O O O O Eigenvalues -- -0.78385 -0.71662 -0.66679 -0.65712 -0.62624 1 1 C 1S -0.12988 0.21118 -0.00338 -0.03747 0.05735 2 1PX 0.14631 0.07657 -0.24411 0.11915 0.02477 3 1PY -0.22998 -0.02038 0.15555 0.10881 0.12930 4 1PZ -0.07397 0.16579 -0.02888 0.27828 -0.08790 5 2 C 1S -0.12531 -0.21410 0.04537 0.00874 -0.02093 6 1PX -0.04567 0.13987 0.14217 -0.27276 0.01265 7 1PY -0.02554 0.08979 0.24800 0.08305 0.09062 8 1PZ -0.17010 -0.07841 0.10995 0.26583 -0.12328 9 3 C 1S 0.29166 0.23467 -0.04203 0.04697 -0.01669 10 1PX -0.09634 -0.10759 0.06043 -0.16429 0.01269 11 1PY 0.00773 0.06673 0.05642 0.27637 -0.11750 12 1PZ -0.14266 -0.10496 0.21061 0.03245 0.07677 13 4 C 1S -0.13114 -0.22306 -0.04216 0.04578 -0.05451 14 1PX -0.07433 -0.14247 -0.13947 0.05624 -0.03096 15 1PY -0.03889 -0.06667 0.00799 0.30086 -0.15345 16 1PZ -0.12844 0.07332 0.15215 0.04998 0.11724 17 5 H 1S -0.13506 0.18800 -0.01212 0.18467 0.01037 18 6 H 1S -0.11478 -0.16848 0.05813 0.25420 -0.06128 19 7 H 1S 0.15950 0.17026 -0.00047 0.23180 -0.07211 20 8 H 1S 0.21421 0.16000 -0.16248 -0.04274 -0.02416 21 9 H 1S -0.10861 -0.14745 -0.01241 0.22253 -0.10700 22 10 H 1S -0.02005 -0.17679 -0.14729 -0.02668 -0.06592 23 11 C 1S 0.39097 -0.06523 -0.03786 0.08263 -0.03273 24 1PX -0.05589 -0.07957 0.08114 0.11118 0.15619 25 1PY 0.01216 0.16323 -0.24028 -0.01391 0.07347 26 1PZ -0.11207 0.15146 -0.17760 0.05361 -0.13128 27 12 C 1S 0.01888 0.02899 -0.10768 0.02459 0.06930 28 1PX 0.02146 0.06886 0.09653 -0.10668 -0.17906 29 1PY -0.00007 -0.23721 -0.27266 -0.09163 -0.02692 30 1PZ -0.04610 -0.08182 -0.02683 0.15191 -0.15482 31 13 O 1S -0.30493 0.03592 0.04698 -0.21947 0.03982 32 1PX -0.12054 -0.02271 0.08859 -0.11142 0.17041 33 1PY 0.03853 0.08655 -0.17457 0.08494 0.04038 34 1PZ -0.17692 0.11949 -0.08030 -0.16295 -0.05705 35 14 O 1S -0.01822 -0.05812 0.11880 -0.14513 -0.31562 36 1PX 0.01599 0.08518 -0.06712 0.08993 0.33818 37 1PY 0.00461 -0.12685 -0.21418 -0.01639 0.05355 38 1PZ -0.02261 -0.03567 -0.04655 0.15591 0.00108 39 15 O 1S -0.24233 0.13134 -0.09021 -0.04237 -0.04588 40 1PX -0.05814 0.05151 -0.07776 0.12853 0.11751 41 1PY 0.15480 -0.11543 0.09350 -0.00741 0.18723 42 1PZ 0.26872 -0.24770 0.30624 0.05990 0.05944 43 16 O 1S -0.02343 -0.16262 -0.08967 -0.06250 -0.11345 44 1PX 0.01802 -0.18947 -0.10986 -0.17032 -0.28800 45 1PY 0.04035 0.24916 0.27785 -0.03364 -0.31684 46 1PZ -0.01664 -0.07103 -0.05206 0.13460 -0.19194 47 17 C 1S 0.14696 -0.03842 0.02516 -0.02524 -0.00931 48 1PX 0.20198 -0.14860 0.16592 -0.03433 0.09664 49 1PY -0.06505 0.04025 -0.05787 0.06079 0.14096 50 1PZ 0.03963 -0.08039 0.14172 0.06314 0.05978 51 18 H 1S 0.12645 -0.08293 0.11419 -0.01954 -0.03616 52 19 H 1S 0.06548 0.01513 -0.05475 -0.06515 -0.07852 53 20 H 1S 0.13434 -0.07420 0.07239 -0.00274 0.10569 54 21 C 1S 0.03594 0.04738 0.03202 -0.03033 -0.05929 55 1PX -0.01513 -0.17772 -0.20038 -0.05963 0.01250 56 1PY -0.03815 -0.09583 -0.11114 0.10131 0.28961 57 1PZ -0.00288 -0.02243 -0.01998 0.07620 -0.16299 58 22 H 1S 0.02247 0.08353 0.09239 0.04280 -0.12896 59 23 H 1S 0.02739 0.09687 0.10285 -0.05302 0.01246 60 24 H 1S 0.02638 -0.01604 -0.02780 -0.08020 -0.16991 16 17 18 19 20 O O O O O Eigenvalues -- -0.61227 -0.60227 -0.59359 -0.58423 -0.56146 1 1 C 1S -0.00616 -0.12056 -0.09945 0.06272 0.07354 2 1PX -0.03458 -0.11411 0.07286 0.06424 -0.00934 3 1PY -0.09216 -0.07069 -0.12575 0.18509 -0.04680 4 1PZ -0.14896 -0.16322 -0.04695 0.07322 0.16838 5 2 C 1S 0.00633 0.09775 0.13700 -0.04889 0.05189 6 1PX 0.06737 0.06693 -0.17793 -0.00237 -0.02226 7 1PY 0.00758 0.09112 0.09878 -0.08816 -0.08774 8 1PZ 0.02314 -0.05855 0.13620 -0.11560 0.16871 9 3 C 1S 0.02459 -0.04700 -0.02785 0.01551 0.00670 10 1PX 0.06654 0.15758 -0.09559 -0.05111 -0.04659 11 1PY -0.05385 -0.13556 0.01201 -0.04708 -0.13863 12 1PZ -0.04263 0.12768 0.05009 -0.05072 -0.34578 13 4 C 1S -0.02232 0.04338 0.01620 -0.03307 -0.00216 14 1PX -0.03596 -0.06711 0.14382 0.01266 0.19457 15 1PY -0.17532 -0.08252 0.02127 -0.01648 -0.11291 16 1PZ -0.08534 -0.07123 -0.12571 0.12292 -0.26532 17 5 H 1S -0.12092 -0.19372 -0.09758 0.13333 0.13188 18 6 H 1S -0.01139 0.00403 0.23034 -0.09830 0.11232 19 7 H 1S -0.04668 -0.14962 0.03774 -0.00288 -0.08158 20 8 H 1S 0.03580 -0.08637 -0.03147 0.05802 0.26350 21 9 H 1S -0.14274 -0.05811 0.02087 -0.00187 -0.09238 22 10 H 1S 0.05076 0.03496 0.13604 -0.06647 0.23824 23 11 C 1S -0.00849 0.09774 0.04287 -0.08322 -0.07512 24 1PX 0.00903 0.11741 0.03384 0.20911 -0.02291 25 1PY 0.10822 -0.03138 0.20692 0.05445 -0.01031 26 1PZ -0.06171 0.22126 -0.04139 -0.06856 -0.04295 27 12 C 1S -0.06401 -0.05875 -0.10329 0.04996 -0.06036 28 1PX -0.03380 0.04558 0.10885 0.09330 0.05177 29 1PY -0.09126 -0.06069 -0.05351 0.11099 -0.00333 30 1PZ 0.29059 -0.03470 -0.06508 -0.01464 0.04729 31 13 O 1S 0.08576 -0.31526 0.04640 -0.02844 0.07045 32 1PX 0.10903 -0.29108 0.08331 0.17859 0.12792 33 1PY 0.03869 0.12108 0.17680 0.06960 -0.09145 34 1PZ 0.05535 -0.28923 0.04239 -0.12077 0.08005 35 14 O 1S 0.06136 0.05751 0.13563 0.09524 0.08211 36 1PX -0.12861 -0.05964 -0.16858 -0.10927 -0.14502 37 1PY -0.11403 -0.09982 -0.11822 0.10820 -0.10530 38 1PZ 0.21643 -0.05691 -0.12527 -0.06756 -0.01226 39 15 O 1S 0.00070 -0.10930 0.05155 -0.12752 -0.06143 40 1PX 0.08081 0.33621 0.00818 0.39165 0.11912 41 1PY 0.17998 -0.25481 0.30348 0.10598 -0.12719 42 1PZ -0.07568 -0.09956 -0.20457 0.04820 0.15797 43 16 O 1S -0.07244 -0.03348 0.01468 0.11068 -0.03695 44 1PX -0.20146 -0.10331 -0.03567 0.21914 -0.11806 45 1PY -0.02862 0.01801 0.11489 0.16557 -0.04028 46 1PZ 0.46383 -0.05529 -0.23267 0.05716 -0.08211 47 17 C 1S -0.00002 -0.04780 0.00926 -0.03415 -0.00504 48 1PX 0.07131 -0.30166 0.15080 0.01470 -0.06764 49 1PY 0.15027 0.10533 0.24551 0.39064 -0.05922 50 1PZ -0.06507 0.04903 -0.25162 0.20421 0.34816 51 18 H 1S -0.09362 -0.08551 -0.21231 -0.11413 0.18097 52 19 H 1S -0.00194 -0.08084 0.09329 -0.25359 -0.21015 53 20 H 1S 0.09765 -0.13070 0.18202 0.17369 -0.05059 54 21 C 1S -0.02704 -0.00617 0.01109 0.02887 -0.00495 55 1PX -0.12770 -0.09684 -0.12676 0.12286 -0.15722 56 1PY 0.16500 0.04571 -0.05309 -0.23933 0.12123 57 1PZ 0.38100 -0.05982 -0.23999 0.08810 -0.16368 58 22 H 1S 0.22795 0.00652 -0.06001 0.01198 -0.02077 59 23 H 1S -0.20751 0.05581 0.19056 -0.04285 0.12972 60 24 H 1S -0.11597 -0.07690 -0.05698 0.19370 -0.15617 21 22 23 24 25 O O O O O Eigenvalues -- -0.54068 -0.52705 -0.52409 -0.51107 -0.49433 1 1 C 1S -0.00983 0.00692 0.00716 0.02174 -0.02609 2 1PX 0.31726 0.04891 -0.04527 0.00616 -0.18908 3 1PY 0.18567 -0.28300 0.05205 0.17198 -0.15083 4 1PZ -0.17639 -0.26154 0.03555 -0.04034 0.13977 5 2 C 1S 0.02983 -0.02459 -0.02640 -0.05697 0.04729 6 1PX -0.31434 0.03119 -0.05492 0.01821 0.17644 7 1PY 0.18526 -0.01493 0.23667 -0.17090 -0.10808 8 1PZ -0.16536 0.09475 0.26292 0.03409 0.15008 9 3 C 1S -0.00876 0.00769 0.00666 0.02730 -0.01062 10 1PX -0.22261 -0.02439 0.09972 0.10848 0.16459 11 1PY -0.18107 0.33323 -0.03763 0.04600 0.12263 12 1PZ 0.15956 0.18081 -0.09085 -0.12646 -0.09328 13 4 C 1S -0.00847 0.00367 0.00525 0.00064 -0.01539 14 1PX 0.22211 -0.07743 0.00653 -0.15236 -0.15824 15 1PY -0.19398 -0.01372 -0.29629 -0.08691 0.17810 16 1PZ 0.17232 0.00266 -0.23715 0.11964 -0.16091 17 5 H 1S -0.02044 -0.24239 0.03591 0.03340 0.00830 18 6 H 1S 0.10270 0.02068 0.20281 -0.05335 0.00527 19 7 H 1S -0.00256 0.22709 -0.06918 -0.01758 -0.01097 20 8 H 1S -0.02400 -0.20822 0.05908 0.06147 0.00171 21 9 H 1S -0.06716 -0.02133 -0.24946 -0.06218 0.05919 22 10 H 1S 0.03528 -0.03451 0.19266 -0.11489 -0.02173 23 11 C 1S 0.00855 0.05476 -0.01348 -0.01747 -0.00017 24 1PX 0.12679 -0.15299 0.05285 0.21546 0.21775 25 1PY 0.17070 0.23919 -0.04567 0.01182 0.18003 26 1PZ -0.07715 -0.04255 0.00444 -0.08389 -0.11133 27 12 C 1S -0.04056 0.01613 -0.03262 0.04386 0.02935 28 1PX 0.02212 -0.04255 -0.14540 -0.00300 0.09510 29 1PY -0.01872 -0.05085 -0.25622 0.04826 0.02193 30 1PZ -0.05595 0.10467 -0.01041 0.33730 -0.16787 31 13 O 1S 0.01466 0.14026 -0.03497 -0.04882 -0.00734 32 1PX 0.19762 0.17760 -0.02489 0.16578 0.35719 33 1PY 0.18878 0.08291 -0.01017 0.11861 0.34204 34 1PZ -0.06400 0.24012 -0.07632 -0.25064 -0.20463 35 14 O 1S 0.01778 -0.02613 -0.14983 0.05756 0.03652 36 1PX -0.04760 0.03284 0.29070 -0.21715 0.02775 37 1PY 0.01148 -0.02184 -0.04916 -0.01793 -0.01550 38 1PZ -0.06638 0.15632 0.13055 0.40778 -0.31440 39 15 O 1S 0.00296 -0.06117 -0.00067 -0.00601 0.00123 40 1PX -0.06192 0.18648 -0.02011 -0.04208 -0.00035 41 1PY -0.08844 -0.09815 0.01049 0.04312 0.08118 42 1PZ 0.01636 0.02873 -0.01555 -0.00160 -0.00810 43 16 O 1S 0.04673 -0.01023 0.00764 0.00662 -0.05179 44 1PX 0.02389 0.01625 0.09548 -0.00537 -0.09986 45 1PY 0.11514 0.00174 0.11637 0.00646 -0.05025 46 1PZ 0.03000 -0.01031 -0.00114 0.04748 -0.06651 47 17 C 1S -0.00064 0.01132 -0.00533 -0.01255 -0.00819 48 1PX -0.14173 -0.12464 -0.00292 -0.06741 -0.07912 49 1PY -0.31589 -0.00631 -0.00597 -0.15819 -0.21070 50 1PZ 0.05593 0.29595 -0.06759 -0.18267 -0.02656 51 18 H 1S 0.17279 0.13712 -0.03031 -0.01822 0.08763 52 19 H 1S 0.05635 -0.19002 0.04544 0.16893 0.08143 53 20 H 1S -0.22103 -0.05307 -0.00906 -0.12911 -0.15432 54 21 C 1S 0.00250 -0.00443 -0.01621 0.00078 0.00360 55 1PX -0.09563 0.13790 0.31740 0.02619 0.10500 56 1PY -0.04819 -0.07797 -0.26743 -0.03586 0.03604 57 1PZ 0.15127 -0.14371 0.04714 -0.35923 0.18932 58 22 H 1S 0.12916 -0.14371 -0.12436 -0.21024 0.05373 59 23 H 1S -0.05044 0.04814 -0.10999 0.21873 -0.16216 60 24 H 1S -0.01011 0.09633 0.30090 -0.00475 0.06347 26 27 28 29 30 O O O O O Eigenvalues -- -0.48360 -0.47535 -0.45931 -0.45070 -0.44848 1 1 C 1S -0.10878 -0.02693 0.04392 -0.02743 0.03794 2 1PX 0.09821 -0.05049 -0.08954 -0.04513 -0.29184 3 1PY 0.01370 -0.04352 0.15725 -0.11342 -0.11032 4 1PZ 0.16057 -0.01741 -0.06907 0.37118 -0.10542 5 2 C 1S -0.00354 0.09263 -0.01700 0.03690 0.04094 6 1PX -0.13484 0.07059 0.10908 0.10643 0.30464 7 1PY 0.07922 0.05108 -0.16437 0.12579 0.09173 8 1PZ -0.09817 -0.16774 0.01369 -0.36205 0.03576 9 3 C 1S 0.03842 -0.00261 -0.02730 0.04005 -0.03763 10 1PX 0.30897 -0.20723 -0.19072 -0.06492 -0.27137 11 1PY -0.15030 -0.26956 0.30929 -0.04352 -0.09098 12 1PZ 0.09193 -0.01653 0.08832 0.40045 -0.10454 13 4 C 1S 0.02419 -0.02920 0.00403 -0.04758 -0.04612 14 1PX -0.26838 0.21292 0.16510 0.12136 0.27175 15 1PY 0.06865 0.22384 -0.30038 0.05649 0.14403 16 1PZ -0.09285 0.13287 -0.06389 -0.39360 0.07248 17 5 H 1S 0.07393 -0.04682 0.00992 0.21087 -0.13744 18 6 H 1S 0.02080 -0.06974 -0.09161 -0.22519 -0.08784 19 7 H 1S -0.20526 -0.07808 0.28362 0.06394 0.03682 20 8 H 1S -0.04388 0.12028 -0.14448 -0.24405 0.12390 21 9 H 1S -0.00460 0.21630 -0.20985 -0.04939 0.15081 22 10 H 1S -0.07276 -0.03882 0.18483 0.25815 0.03257 23 11 C 1S -0.05275 -0.00301 -0.12619 -0.00419 -0.03837 24 1PX 0.01934 -0.01160 0.13073 0.02741 0.08434 25 1PY 0.13631 0.01732 -0.07401 -0.01925 0.04278 26 1PZ 0.16065 0.03866 0.14210 -0.06637 0.04905 27 12 C 1S -0.01400 0.02467 0.08464 0.00708 -0.08809 28 1PX -0.03331 0.11542 0.11413 -0.02675 -0.17931 29 1PY -0.00337 -0.15624 0.08833 0.00697 -0.05518 30 1PZ 0.05795 0.08538 0.00206 0.06222 0.01074 31 13 O 1S -0.05992 -0.01195 -0.10620 0.01753 -0.04060 32 1PX -0.11212 -0.06100 -0.13722 0.12599 0.09456 33 1PY 0.35801 0.03707 0.02367 -0.01309 0.18846 34 1PZ 0.08832 0.02504 -0.23598 -0.00935 -0.18671 35 14 O 1S -0.01002 0.07303 0.06650 -0.00712 -0.10022 36 1PX -0.02967 -0.10120 -0.12808 -0.01380 0.22956 37 1PY 0.02307 -0.31965 0.03771 0.00478 -0.00036 38 1PZ 0.12889 0.03676 -0.12643 0.17345 0.26129 39 15 O 1S 0.17827 0.04043 0.12652 -0.04014 0.05182 40 1PX -0.26096 -0.04796 -0.24246 0.07794 -0.11827 41 1PY 0.03346 0.03324 0.00096 0.04607 -0.04204 42 1PZ -0.15237 -0.04025 -0.21801 0.09183 -0.13306 43 16 O 1S 0.03653 -0.17291 -0.06277 0.01620 0.11896 44 1PX 0.04652 -0.33512 -0.14650 0.02980 0.33438 45 1PY 0.04220 -0.03961 -0.05269 0.01209 0.02546 46 1PZ 0.00866 0.06942 -0.00763 0.08286 -0.03149 47 17 C 1S 0.00165 -0.00132 -0.01897 -0.00117 -0.00782 48 1PX 0.25911 0.05118 0.18943 -0.06359 0.07153 49 1PY -0.02723 -0.02981 -0.01623 -0.03679 0.00821 50 1PZ 0.32153 0.06292 0.14505 -0.07777 0.07867 51 18 H 1S 0.20323 0.05402 0.10186 -0.02807 0.04271 52 19 H 1S -0.23028 -0.03933 -0.12023 0.07303 -0.06880 53 20 H 1S 0.15723 0.01591 0.10892 -0.06430 0.05587 54 21 C 1S -0.00261 -0.00480 0.01381 -0.00196 -0.01939 55 1PX -0.04729 0.40887 0.08217 -0.01758 -0.19726 56 1PY -0.03356 -0.02950 0.06565 -0.01589 -0.05835 57 1PZ -0.03685 -0.04938 0.01111 -0.07351 0.00526 58 22 H 1S 0.00369 -0.24186 -0.03432 -0.03571 0.10897 59 23 H 1S 0.04355 -0.11510 -0.04241 0.05816 0.07213 60 24 H 1S -0.01539 0.24950 0.02382 -0.01190 -0.10023 31 32 33 34 35 O O O O V Eigenvalues -- -0.41503 -0.40262 -0.39798 -0.39032 -0.00268 1 1 C 1S -0.00815 0.00757 -0.05143 0.04082 0.08932 2 1PX -0.04444 -0.06224 -0.20792 0.01100 0.15798 3 1PY 0.01194 -0.04542 0.16832 -0.14779 -0.13616 4 1PZ -0.01293 0.00362 -0.02121 -0.01896 -0.05219 5 2 C 1S -0.01315 -0.02728 -0.01753 -0.05061 0.13019 6 1PX 0.02991 0.05479 0.13359 0.01831 0.08122 7 1PY 0.06276 0.10864 0.04283 0.19556 -0.14940 8 1PZ 0.03468 0.03433 0.05701 0.04048 -0.01907 9 3 C 1S -0.00660 -0.00355 -0.02644 0.00495 0.02224 10 1PX -0.01791 -0.00921 -0.09064 -0.00120 0.01330 11 1PY -0.01958 -0.04173 0.01747 -0.07400 -0.01033 12 1PZ -0.01680 -0.01922 -0.04754 0.00553 0.01557 13 4 C 1S -0.00441 -0.02069 -0.00075 -0.00962 -0.04087 14 1PX 0.02011 0.00706 0.09894 0.01454 -0.01211 15 1PY 0.00632 0.06144 -0.06742 0.06462 0.06216 16 1PZ 0.01461 0.00573 0.02442 -0.02314 -0.07131 17 5 H 1S -0.01770 -0.02212 -0.01447 -0.04643 -0.03140 18 6 H 1S 0.01089 0.00380 -0.03685 0.03628 -0.03798 19 7 H 1S -0.01051 -0.02984 0.03692 -0.04988 0.01317 20 8 H 1S 0.02204 0.03137 0.03133 0.02872 -0.01555 21 9 H 1S 0.00965 0.04192 -0.03330 0.04581 0.02517 22 10 H 1S 0.00041 -0.01234 0.05010 -0.00801 -0.02473 23 11 C 1S -0.00886 0.00862 -0.05336 0.04484 -0.21952 24 1PX 0.01203 0.01226 0.06613 -0.06806 0.45865 25 1PY 0.00580 0.03495 -0.06490 0.02327 0.37505 26 1PZ 0.01023 0.00218 -0.01030 0.00814 -0.03674 27 12 C 1S -0.02096 -0.05033 -0.00885 -0.05987 -0.16115 28 1PX -0.03732 -0.04144 -0.00715 -0.03267 -0.17940 29 1PY -0.01229 -0.02178 -0.00525 -0.07657 -0.00774 30 1PZ -0.01727 -0.01496 -0.00048 -0.00640 0.19167 31 13 O 1S -0.00573 -0.00483 -0.01116 0.01322 -0.02078 32 1PX -0.04792 -0.16849 -0.29207 0.25103 -0.25985 33 1PY 0.02334 -0.28514 0.52647 -0.07764 -0.26445 34 1PZ 0.01917 -0.02731 0.44023 -0.19214 0.05466 35 14 O 1S -0.02361 -0.01168 0.00055 -0.00909 -0.01572 36 1PX 0.19853 -0.13918 -0.10702 -0.18259 0.07698 37 1PY 0.08697 0.41210 0.31617 0.61822 -0.01162 38 1PZ -0.43617 0.12336 0.03586 -0.01291 -0.13615 39 15 O 1S 0.01598 0.00917 -0.01297 0.00667 0.09902 40 1PX 0.04574 0.21892 0.10511 -0.20611 0.01922 41 1PY 0.14755 0.54321 0.04166 -0.39002 -0.13478 42 1PZ -0.06589 -0.32011 0.36635 0.03767 0.20877 43 16 O 1S 0.02389 0.03295 -0.00045 -0.02081 0.12279 44 1PX 0.04585 -0.13709 -0.12939 -0.31179 -0.12390 45 1PY 0.04252 0.08158 0.04404 0.10715 -0.01064 46 1PZ 0.71493 -0.14591 -0.04096 0.07669 -0.06412 47 17 C 1S -0.00236 -0.00170 0.01289 -0.00549 -0.07379 48 1PX -0.00393 -0.07645 -0.00175 0.05437 0.17326 49 1PY -0.07459 -0.20678 -0.03671 0.13763 -0.09132 50 1PZ 0.03225 0.11927 -0.08210 -0.03311 -0.04590 51 18 H 1S 0.06480 0.21294 -0.04829 -0.10769 -0.04125 52 19 H 1S -0.00266 -0.02366 0.08556 -0.02609 0.03995 53 20 H 1S -0.05084 -0.18574 -0.03390 0.13386 0.02105 54 21 C 1S -0.00142 0.00143 0.00859 0.01807 -0.08720 55 1PX -0.04497 -0.01346 0.00630 0.03432 -0.08996 56 1PY -0.03377 -0.06438 -0.01648 -0.02928 -0.22144 57 1PZ -0.28706 0.03806 0.00312 -0.04346 0.01604 58 22 H 1S -0.18798 0.02783 -0.00401 -0.05994 0.00653 59 23 H 1S 0.25330 -0.03210 -0.01018 0.01362 -0.01310 60 24 H 1S -0.04898 0.02941 0.01614 0.04106 0.03190 36 37 38 39 40 V V V V V Eigenvalues -- 0.01256 0.02666 0.03779 0.08305 0.09236 1 1 C 1S -0.01505 -0.13207 -0.08756 -0.19005 -0.00461 2 1PX -0.07385 -0.00569 -0.19676 0.51243 0.26021 3 1PY -0.01194 0.22701 0.24312 0.04906 0.38299 4 1PZ 0.03896 0.01425 0.00305 0.02575 -0.19725 5 2 C 1S 0.01336 -0.06265 0.14402 0.18695 0.16525 6 1PX -0.10668 0.17246 -0.07168 0.43321 0.27514 7 1PY -0.19225 0.18780 -0.20871 -0.32567 0.32373 8 1PZ -0.04756 0.13536 -0.12724 0.24502 -0.06917 9 3 C 1S 0.04612 0.04599 -0.06930 0.15117 -0.07052 10 1PX -0.03781 -0.02359 -0.00411 0.04798 0.11526 11 1PY -0.07597 -0.06893 0.07698 -0.17533 0.19817 12 1PZ 0.06547 0.06562 -0.08727 0.20786 -0.17628 13 4 C 1S 0.05476 -0.06202 -0.01871 -0.02653 -0.18628 14 1PX -0.00557 0.00481 -0.03749 0.06717 0.08709 15 1PY -0.06485 0.06864 0.03455 -0.00125 0.24584 16 1PZ 0.06800 -0.06611 -0.04450 0.01901 -0.24748 17 5 H 1S 0.02194 0.00998 0.07445 0.01531 -0.03983 18 6 H 1S -0.09613 -0.04834 -0.02659 0.05794 0.00531 19 7 H 1S 0.00602 -0.03120 0.02427 0.06751 -0.03597 20 8 H 1S -0.00975 0.02892 -0.02526 0.01081 0.00683 21 9 H 1S 0.00034 -0.01470 -0.02243 0.00222 -0.07424 22 10 H 1S 0.01085 0.02046 0.01658 -0.02479 -0.03296 23 11 C 1S 0.04112 0.24570 0.32027 -0.03161 0.08176 24 1PX -0.26275 0.18130 0.03306 -0.01028 -0.20659 25 1PY -0.24307 0.19914 0.05581 -0.21380 -0.02055 26 1PZ 0.09729 -0.29183 -0.29188 -0.01520 0.17828 27 12 C 1S -0.16215 0.22331 -0.25120 -0.21023 0.10734 28 1PX -0.27360 0.09448 -0.16837 0.09363 -0.04488 29 1PY -0.09937 -0.07717 0.08918 -0.13325 0.21944 30 1PZ 0.57447 0.40591 -0.22597 -0.11167 0.08788 31 13 O 1S 0.00302 0.01348 0.02047 -0.01292 -0.01036 32 1PX 0.15431 -0.11052 -0.03736 0.03768 0.11611 33 1PY 0.14952 -0.10551 -0.01569 0.06676 0.00666 34 1PZ -0.06199 0.15503 0.13611 0.02492 -0.03195 35 14 O 1S -0.02142 0.02596 -0.02699 0.03981 0.00036 36 1PX 0.10603 0.01213 0.02399 0.12594 -0.00583 37 1PY 0.03030 0.07742 -0.07500 0.10217 -0.07583 38 1PZ -0.36909 -0.20849 0.10197 0.09460 -0.03889 39 15 O 1S -0.01250 -0.11235 -0.13864 -0.04329 0.05805 40 1PX 0.03105 -0.18152 -0.21035 -0.05210 0.11197 41 1PY 0.08662 -0.10047 -0.08779 0.04645 0.00389 42 1PZ -0.04350 -0.18231 -0.23278 -0.05303 0.03264 43 16 O 1S 0.08301 -0.11649 0.14954 -0.02561 0.08253 44 1PX -0.10930 0.22103 -0.27237 -0.01337 -0.11117 45 1PY -0.01419 -0.01610 -0.00016 0.01195 -0.08205 46 1PZ -0.23299 -0.12453 0.08040 0.02902 -0.02715 47 17 C 1S 0.01463 0.06808 0.08992 0.03507 -0.04644 48 1PX -0.02966 -0.17256 -0.21722 -0.07959 0.11228 49 1PY 0.01565 0.08994 0.11038 0.04454 -0.05414 50 1PZ 0.00803 0.03853 0.04721 0.01389 -0.02160 51 18 H 1S 0.01708 0.00695 0.01436 0.01296 -0.00013 52 19 H 1S -0.00445 -0.05065 -0.06455 -0.01109 0.01159 53 20 H 1S -0.01625 0.03247 0.03327 -0.00432 -0.01284 54 21 C 1S -0.06852 0.07599 -0.10409 0.01472 -0.06986 55 1PX -0.06911 0.08237 -0.11253 0.00568 -0.07415 56 1PY -0.16691 0.19442 -0.25583 0.01937 -0.16139 57 1PZ 0.01475 -0.01064 0.01637 -0.00028 0.00659 58 22 H 1S 0.02875 0.03752 -0.03413 -0.01192 0.00017 59 23 H 1S -0.04505 -0.00867 -0.00161 0.00050 -0.01279 60 24 H 1S 0.03216 -0.04299 0.05520 -0.00406 0.01766 41 42 43 44 45 V V V V V Eigenvalues -- 0.09712 0.09968 0.10989 0.13085 0.14148 1 1 C 1S -0.29300 0.07399 -0.11951 -0.07161 0.00342 2 1PX -0.08236 0.12173 -0.13647 -0.06555 0.08002 3 1PY -0.06545 -0.28385 0.20926 0.17945 -0.06760 4 1PZ 0.37161 -0.00506 0.04082 0.10507 0.06132 5 2 C 1S -0.05036 0.14333 0.23893 0.03194 0.00382 6 1PX 0.10641 -0.01738 -0.07034 -0.00564 0.02256 7 1PY 0.11022 0.16927 -0.19387 -0.03644 0.16450 8 1PZ 0.14812 -0.28879 -0.25808 0.03412 0.13642 9 3 C 1S 0.14940 0.02248 -0.02790 0.02601 -0.04087 10 1PX 0.27905 0.40793 0.14881 0.03894 -0.09940 11 1PY 0.03172 0.29144 0.14185 0.00401 0.01703 12 1PZ 0.09096 -0.20450 -0.14549 0.02738 0.00233 13 4 C 1S 0.05122 -0.12471 -0.03446 -0.01319 0.06292 14 1PX 0.31569 0.35598 0.12341 0.03712 -0.09415 15 1PY -0.21867 -0.02893 0.01425 0.02695 -0.04050 16 1PZ 0.40453 0.14435 0.04487 0.04087 0.02953 17 5 H 1S -0.12706 0.06778 -0.00054 -0.13669 -0.05270 18 6 H 1S -0.06414 0.08149 0.02542 -0.05472 -0.16652 19 7 H 1S 0.01612 0.01877 0.03491 -0.00416 -0.05179 20 8 H 1S 0.07139 -0.00886 -0.03845 0.02031 0.03517 21 9 H 1S -0.03785 0.01352 -0.05261 -0.05114 0.00336 22 10 H 1S 0.03387 -0.06740 -0.00322 0.03819 0.02500 23 11 C 1S 0.20919 -0.20354 0.20121 -0.20758 -0.00447 24 1PX 0.02652 0.11304 -0.04269 -0.25613 0.05591 25 1PY 0.13028 -0.21110 0.19025 0.42257 -0.06742 26 1PZ 0.12099 -0.19517 0.15362 0.22938 -0.02676 27 12 C 1S 0.12446 -0.03647 -0.29214 -0.06325 -0.24486 28 1PX -0.02781 -0.01001 0.08949 0.01454 -0.12334 29 1PY 0.18452 -0.03464 -0.27809 0.02549 0.54375 30 1PZ -0.02574 0.09325 0.03254 -0.00041 0.06793 31 13 O 1S -0.04988 0.02717 -0.03368 0.06477 -0.01082 32 1PX 0.12062 -0.12075 0.10559 -0.07320 0.00342 33 1PY -0.10859 0.10458 -0.10579 -0.06498 0.00962 34 1PZ 0.10117 -0.02376 0.05205 -0.23077 0.03030 35 14 O 1S -0.01054 0.00692 0.04408 0.01445 0.04396 36 1PX -0.04766 0.03238 0.15398 0.04588 0.18529 37 1PY -0.07763 0.02292 0.14765 0.00708 -0.10977 38 1PZ -0.00008 -0.03358 0.03144 0.01423 0.01928 39 15 O 1S 0.04831 -0.09580 0.08670 -0.01456 -0.00783 40 1PX 0.07039 -0.16575 0.17478 -0.27784 -0.00041 41 1PY -0.06085 0.06773 -0.07983 0.24047 -0.01048 42 1PZ -0.00695 -0.04386 0.00964 0.33590 -0.02901 43 16 O 1S 0.07360 -0.01961 -0.11603 0.00111 0.05678 44 1PX -0.08693 0.01620 0.13761 -0.01123 -0.13922 45 1PY -0.10118 0.04890 0.21576 0.04634 0.47811 46 1PZ 0.00846 -0.02185 -0.02107 0.00280 -0.04428 47 17 C 1S -0.05396 0.09063 -0.09616 0.15915 -0.00291 48 1PX 0.11001 -0.20290 0.21236 -0.36915 0.00621 49 1PY -0.06201 0.10678 -0.11202 0.22015 -0.00555 50 1PZ -0.02489 0.03990 -0.04455 0.13314 -0.00734 51 18 H 1S -0.00435 0.01101 -0.00851 -0.01498 0.00315 52 19 H 1S 0.00030 -0.01363 0.00485 0.12644 -0.01129 53 20 H 1S 0.00678 0.00372 -0.00365 -0.00962 0.00157 54 21 C 1S -0.07071 0.02485 0.13167 0.01502 0.11516 55 1PX -0.07228 0.02441 0.13097 0.00966 0.06587 56 1PY -0.16387 0.06158 0.30024 0.03794 0.37313 57 1PZ 0.00941 -0.00491 -0.01812 -0.00060 -0.01986 58 22 H 1S -0.00347 0.00345 0.00644 -0.00513 -0.03133 59 23 H 1S -0.00340 -0.00347 0.00510 0.00065 -0.01019 60 24 H 1S 0.00773 0.00468 -0.00556 0.01192 0.17433 46 47 48 49 50 V V V V V Eigenvalues -- 0.14966 0.16069 0.16693 0.16952 0.17858 1 1 C 1S 0.13717 -0.12642 0.26485 -0.14956 0.18968 2 1PX -0.14439 -0.03748 -0.10516 -0.13440 -0.00581 3 1PY 0.13044 -0.02717 0.01233 -0.02116 0.06536 4 1PZ -0.18123 0.04042 -0.14323 -0.17155 0.18553 5 2 C 1S -0.18810 -0.03992 -0.12212 -0.29714 -0.32564 6 1PX -0.14929 -0.01820 -0.24432 0.14868 0.20094 7 1PY -0.17657 0.09838 -0.02122 -0.01743 -0.12448 8 1PZ 0.20864 -0.00809 0.10991 -0.10830 -0.28383 9 3 C 1S 0.25947 -0.02231 0.12699 0.02195 0.03058 10 1PX 0.30427 -0.05707 0.10656 0.08796 -0.02713 11 1PY -0.12067 0.02887 0.00539 -0.26680 -0.02385 12 1PZ 0.27446 -0.02829 0.15615 -0.10720 0.05221 13 4 C 1S -0.23766 0.04794 -0.12208 -0.04091 -0.00587 14 1PX 0.32675 -0.04312 0.13169 0.10223 -0.06769 15 1PY 0.19512 -0.06451 0.17036 -0.21925 0.24382 16 1PZ -0.10558 0.06011 -0.08353 -0.17820 0.15729 17 5 H 1S 0.04489 0.09603 -0.07486 0.28425 -0.32325 18 6 H 1S -0.05971 0.00602 -0.11308 0.38208 0.56858 19 7 H 1S 0.03906 -0.04072 -0.07277 0.28286 -0.03616 20 8 H 1S 0.05986 0.00153 0.07778 -0.24511 0.00295 21 9 H 1S -0.04394 0.01406 -0.06819 0.28411 -0.25601 22 10 H 1S -0.04413 0.01477 0.00845 -0.25895 0.25471 23 11 C 1S -0.07702 -0.12023 0.11265 0.05309 -0.00285 24 1PX -0.19734 -0.25861 0.27934 0.03135 0.01826 25 1PY 0.07193 0.12231 -0.15456 0.07106 -0.03330 26 1PZ -0.23601 -0.31632 0.28247 0.14959 -0.05618 27 12 C 1S 0.00724 -0.16286 -0.13363 -0.02906 -0.03432 28 1PX -0.16235 0.49478 0.38741 0.03012 -0.00805 29 1PY 0.06123 0.13677 0.09688 0.18199 0.08821 30 1PZ -0.07820 0.14096 0.07437 0.06524 0.05587 31 13 O 1S 0.10490 0.13916 -0.13574 -0.03763 0.00699 32 1PX -0.15004 -0.19619 0.18155 0.06502 -0.01840 33 1PY 0.07488 0.08298 -0.06666 -0.05413 0.01714 34 1PZ -0.16304 -0.21963 0.22108 0.04063 0.00464 35 14 O 1S -0.04917 0.17932 0.13531 0.02949 0.01070 36 1PX -0.09195 0.37143 0.27637 0.07444 0.03756 37 1PY -0.05560 0.09423 0.06909 -0.02859 -0.01738 38 1PZ -0.01320 0.09865 0.08462 -0.00033 -0.01104 39 15 O 1S 0.01162 0.00506 -0.00695 0.01356 -0.00783 40 1PX 0.12496 0.12967 -0.11148 -0.03826 0.00816 41 1PY -0.08767 -0.10083 0.07920 0.03569 -0.01631 42 1PZ -0.04271 -0.03867 0.01858 0.04953 -0.02338 43 16 O 1S 0.00962 0.00805 0.00069 0.02707 0.01495 44 1PX -0.00142 -0.09457 -0.06233 -0.05053 -0.02697 45 1PY 0.11915 -0.17134 -0.10696 0.04507 0.03339 46 1PZ 0.00813 -0.01825 -0.00609 -0.01789 -0.01425 47 17 C 1S -0.03706 -0.02617 0.01753 0.00755 -0.00305 48 1PX 0.12345 0.11793 -0.09367 -0.03363 0.00375 49 1PY -0.08030 -0.09077 0.07539 0.03514 -0.01915 50 1PZ -0.03960 -0.04451 0.03786 0.03532 -0.02173 51 18 H 1S -0.01455 -0.02502 0.02266 -0.00398 0.00388 52 19 H 1S -0.04381 -0.06105 0.05295 0.04820 -0.02968 53 20 H 1S 0.00031 0.00609 -0.00609 -0.00824 0.01396 54 21 C 1S 0.02470 -0.02425 -0.00866 -0.00118 -0.00328 55 1PX 0.02186 -0.05671 -0.03257 -0.02637 -0.02789 56 1PY 0.09975 -0.16563 -0.10225 0.03072 0.03103 57 1PZ 0.00079 -0.00540 -0.00230 -0.01017 -0.01284 58 22 H 1S -0.00913 -0.00599 -0.00685 -0.00769 -0.00591 59 23 H 1S 0.01004 -0.04013 -0.02526 -0.01763 -0.01955 60 24 H 1S 0.04243 -0.05132 -0.03909 0.05248 0.05151 51 52 53 54 55 V V V V V Eigenvalues -- 0.18232 0.19659 0.19761 0.19789 0.19878 1 1 C 1S -0.30127 -0.01108 0.01322 0.06866 0.00780 2 1PX -0.07613 0.00077 -0.00375 0.00170 -0.00063 3 1PY -0.16633 -0.01201 0.03102 0.09556 0.01263 4 1PZ -0.32971 -0.01470 0.00430 0.10344 0.01212 5 2 C 1S -0.07223 -0.01140 -0.02070 -0.05585 -0.03961 6 1PX 0.10257 0.01063 0.01698 0.05562 0.03217 7 1PY -0.03855 0.00497 -0.03081 -0.08432 -0.01121 8 1PZ -0.04599 0.00945 -0.02647 -0.08449 -0.02199 9 3 C 1S 0.01465 -0.01813 0.04382 0.11530 0.02642 10 1PX -0.09480 0.01609 -0.03924 -0.12215 -0.02132 11 1PY 0.23605 -0.03838 0.12248 0.32559 0.04533 12 1PZ 0.20915 -0.00978 0.07975 0.20589 0.03208 13 4 C 1S 0.03422 0.01370 -0.08232 -0.15457 -0.03311 14 1PX -0.01964 -0.00565 0.00537 0.03137 0.00015 15 1PY 0.14532 0.03759 -0.12550 -0.32674 -0.04665 16 1PZ 0.16562 0.02300 -0.06697 -0.18839 -0.02027 17 5 H 1S 0.55304 0.02239 -0.02697 -0.15798 -0.01931 18 6 H 1S 0.13624 0.00306 0.04605 0.13744 0.05475 19 7 H 1S -0.29267 0.05100 -0.15494 -0.41723 -0.06815 20 8 H 1S 0.27259 -0.00993 0.07845 0.20204 0.02246 21 9 H 1S -0.21311 -0.04705 0.17861 0.42715 0.06698 22 10 H 1S 0.15495 0.01998 -0.03132 -0.13232 -0.00414 23 11 C 1S 0.00518 -0.00053 -0.01054 0.01737 0.00627 24 1PX 0.01239 0.00209 -0.00426 -0.01709 -0.00424 25 1PY 0.06042 -0.00359 0.01304 0.00493 -0.00669 26 1PZ 0.10541 0.00312 0.07859 -0.03602 -0.00554 27 12 C 1S 0.00296 -0.03523 -0.00409 -0.01452 -0.04082 28 1PX -0.05332 -0.05261 -0.00528 -0.01797 -0.04995 29 1PY 0.02416 0.07677 -0.00776 -0.01548 0.07996 30 1PZ 0.00019 -0.02121 -0.00224 -0.00876 0.02516 31 13 O 1S -0.02134 -0.00130 -0.01181 0.00915 0.00068 32 1PX 0.03477 0.00164 0.02429 -0.01062 0.00063 33 1PY -0.03848 -0.00062 -0.01691 0.00851 0.00237 34 1PZ 0.01009 0.00150 -0.00118 -0.00413 0.00127 35 14 O 1S -0.01346 -0.00485 -0.00194 -0.00557 0.00064 36 1PX -0.02146 0.00598 -0.00266 -0.00653 0.01940 37 1PY -0.01564 -0.03058 0.00108 0.00062 -0.02849 38 1PZ -0.00953 -0.00047 -0.00061 -0.00191 -0.00195 39 15 O 1S 0.01336 -0.00091 0.00323 -0.00076 -0.00071 40 1PX -0.01655 -0.00384 0.01621 -0.00191 0.00049 41 1PY 0.01855 0.00466 0.08354 -0.03506 -0.00242 42 1PZ 0.04250 -0.00016 0.05972 -0.02157 -0.01082 43 16 O 1S 0.00745 0.01192 -0.00113 -0.00077 0.01712 44 1PX -0.00306 -0.07142 0.00493 0.00031 -0.06404 45 1PY 0.02461 0.08744 0.00304 0.00594 0.08388 46 1PZ -0.00254 0.04710 0.00039 0.01419 -0.06175 47 17 C 1S -0.00643 0.00088 -0.02737 0.01676 0.00233 48 1PX -0.00970 -0.01946 -0.34386 0.13198 0.00974 49 1PY 0.02188 -0.02955 -0.45053 0.17441 -0.01082 50 1PZ 0.04806 0.01515 -0.22262 0.04643 0.05500 51 18 H 1S -0.01576 -0.02957 -0.11734 0.06975 -0.04681 52 19 H 1S 0.06343 0.00112 -0.37048 0.10282 0.04461 53 20 H 1S -0.00913 0.03207 0.58053 -0.22399 -0.00491 54 21 C 1S -0.00377 -0.01170 -0.00194 -0.01686 0.09970 55 1PX -0.01364 0.45655 -0.01016 -0.00434 0.38793 56 1PY 0.02602 -0.16629 0.01029 0.00873 -0.14675 57 1PZ -0.00207 -0.42033 -0.00942 -0.11387 0.46995 58 22 H 1S -0.00575 0.61514 0.00185 0.09388 -0.17636 59 23 H 1S -0.00255 -0.17434 -0.01024 -0.09032 0.50777 60 24 H 1S 0.03274 -0.37068 0.01644 0.03551 -0.49839 56 57 58 59 60 V V V V V Eigenvalues -- 0.20072 0.20300 0.20505 0.21882 0.22157 1 1 C 1S 0.02337 -0.01596 0.01775 -0.00327 -0.00041 2 1PX 0.01715 0.02065 0.00614 0.00139 -0.00363 3 1PY 0.01394 0.02234 0.01092 -0.00105 -0.00109 4 1PZ 0.00935 -0.10217 0.04413 -0.00213 -0.01157 5 2 C 1S 0.00857 0.01702 -0.00518 -0.00405 -0.00016 6 1PX -0.00820 -0.03000 -0.00277 0.01133 -0.00358 7 1PY 0.00071 0.01809 0.02644 -0.00100 -0.00064 8 1PZ 0.00337 0.02543 -0.09460 0.00046 0.00134 9 3 C 1S 0.00235 -0.06050 -0.53058 0.00237 0.00255 10 1PX 0.01992 0.14515 0.18033 -0.00150 0.00244 11 1PY -0.00195 -0.06574 -0.02568 0.00035 -0.00117 12 1PZ -0.00971 -0.03287 0.30853 0.00097 -0.00173 13 4 C 1S -0.10300 -0.50974 0.05701 -0.00102 -0.01082 14 1PX -0.04941 -0.26522 -0.04212 -0.00041 -0.00383 15 1PY -0.02934 -0.07435 -0.04847 -0.00020 0.00309 16 1PZ 0.03167 0.22515 -0.10161 0.00116 0.00554 17 5 H 1S -0.02863 0.06148 -0.04585 0.00296 0.00707 18 6 H 1S -0.01068 -0.04567 0.03961 0.00647 -0.00202 19 7 H 1S 0.00905 0.15192 0.40115 -0.00256 0.00033 20 8 H 1S -0.01009 -0.00298 0.61703 -0.00101 -0.00321 21 9 H 1S 0.09048 0.36560 0.02527 0.00052 0.00311 22 10 H 1S 0.10706 0.60886 -0.10922 0.00186 0.01535 23 11 C 1S 0.02053 -0.00732 0.00135 0.00124 0.00904 24 1PX -0.00870 -0.00156 -0.00082 0.00664 0.02734 25 1PY -0.05069 -0.00021 -0.00092 0.00283 0.00232 26 1PZ -0.05654 0.04061 -0.00889 0.00901 0.05456 27 12 C 1S 0.00490 0.00054 -0.01388 0.00555 0.00132 28 1PX 0.00600 0.00531 0.01304 -0.06774 0.00703 29 1PY -0.01282 0.00104 -0.00659 0.02243 -0.00488 30 1PZ -0.00208 0.00163 0.02973 -0.00930 0.00082 31 13 O 1S 0.00601 -0.00699 0.00184 -0.00239 -0.01226 32 1PX -0.00856 0.01206 -0.00282 0.00360 0.02800 33 1PY 0.01707 -0.00472 0.00175 -0.00448 -0.02235 34 1PZ 0.00993 0.00186 -0.00091 0.00219 0.00749 35 14 O 1S -0.00015 0.00165 0.00566 -0.01205 0.00077 36 1PX -0.00267 0.00261 0.01432 -0.02252 0.00098 37 1PY 0.00412 0.00091 0.00201 -0.03423 0.00409 38 1PZ 0.00007 0.00090 -0.00106 -0.00890 0.00049 39 15 O 1S -0.00742 0.00476 -0.00053 0.00232 0.01651 40 1PX 0.03362 0.00076 0.00321 -0.00850 -0.06163 41 1PY 0.00089 -0.01124 -0.00112 0.00509 0.04652 42 1PZ -0.10433 0.02823 -0.00451 0.00326 0.01338 43 16 O 1S -0.00275 -0.00013 -0.00147 0.02138 -0.00251 44 1PX 0.00915 -0.00062 0.00052 0.02576 0.00111 45 1PY -0.01110 -0.00188 -0.00292 0.07538 -0.00907 46 1PZ 0.00369 -0.00010 -0.00635 0.00656 -0.00007 47 17 C 1S -0.09677 0.00121 0.00241 0.06797 0.61222 48 1PX -0.01463 0.02081 0.00250 0.01618 0.16132 49 1PY -0.24889 0.06505 -0.00823 -0.01562 -0.16599 50 1PZ 0.57276 -0.09786 0.00874 -0.00223 0.02629 51 18 H 1S -0.51541 0.11098 -0.01356 -0.05035 -0.51635 52 19 H 1S 0.47970 -0.06200 0.00308 -0.04625 -0.38699 53 20 H 1S 0.19772 -0.05499 0.00226 -0.04093 -0.36090 54 21 C 1S -0.00238 -0.00048 0.00363 0.61023 -0.06663 55 1PX -0.05122 0.00089 -0.00370 -0.12752 0.00634 56 1PY 0.01690 -0.00199 -0.00105 -0.17956 0.02426 57 1PZ -0.02914 0.00119 0.01148 -0.07611 0.00456 58 22 H 1S -0.00844 0.00008 -0.01284 -0.38113 0.03935 59 23 H 1S -0.04546 0.00153 0.00526 -0.51810 0.05054 60 24 H 1S 0.05391 -0.00218 -0.00187 -0.36559 0.05039 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11909 2 1PX 0.02345 0.98326 3 1PY 0.03324 0.04609 0.98935 4 1PZ 0.06098 0.00682 0.02103 1.10029 5 2 C 1S 0.17555 -0.41377 -0.11924 -0.03135 1.11531 6 1PX 0.41670 -0.69310 -0.19102 -0.07299 -0.05178 7 1PY 0.01562 -0.06411 0.05357 0.01911 0.02617 8 1PZ 0.12667 -0.21433 -0.02827 0.02052 0.04378 9 3 C 1S -0.00550 -0.00633 0.00645 0.00042 0.18090 10 1PX -0.00525 -0.00646 0.00721 -0.00020 -0.08510 11 1PY -0.00174 0.00431 0.00068 0.00506 -0.31015 12 1PZ -0.00234 -0.01040 0.01114 0.00122 0.31638 13 4 C 1S 0.17872 0.08174 0.27451 -0.30814 -0.00585 14 1PX 0.05570 0.04869 0.02850 -0.05666 0.00845 15 1PY -0.28353 -0.09846 -0.26083 0.38228 -0.00119 16 1PZ 0.33957 0.09455 0.41939 -0.40637 0.00206 17 5 H 1S 0.54422 0.16114 0.30982 0.72872 -0.00528 18 6 H 1S -0.00644 0.01180 0.01375 -0.00476 0.54476 19 7 H 1S 0.02722 -0.01662 0.00488 -0.02310 -0.01013 20 8 H 1S 0.02715 -0.01809 0.01138 -0.01784 0.00675 21 9 H 1S -0.00973 -0.01514 -0.00180 0.00995 0.02733 22 10 H 1S 0.00617 0.00074 -0.01949 0.01228 0.02714 23 11 C 1S 0.26897 0.31351 -0.47205 -0.09967 -0.00276 24 1PX -0.23671 -0.13446 0.40218 0.05975 -0.01695 25 1PY 0.28541 0.31779 -0.30876 -0.09157 -0.00958 26 1PZ 0.01879 -0.00108 -0.02505 0.10150 0.00244 27 12 C 1S -0.00289 0.02481 0.01903 0.00497 0.27012 28 1PX 0.00954 -0.00633 -0.01266 -0.00285 0.12142 29 1PY -0.00249 0.02588 0.01446 0.00433 0.33527 30 1PZ 0.00300 0.00128 0.00215 -0.00369 0.09388 31 13 O 1S 0.02396 0.01881 -0.04123 -0.02405 0.00582 32 1PX 0.07855 0.06078 -0.12047 -0.00534 0.01250 33 1PY -0.07916 -0.06300 0.05776 0.01328 0.03493 34 1PZ -0.00687 0.01665 -0.00607 -0.00131 -0.02132 35 14 O 1S 0.00882 -0.01242 -0.00734 -0.00205 0.02588 36 1PX 0.02224 -0.04599 -0.01616 -0.00510 -0.03651 37 1PY 0.02691 -0.05010 -0.01607 -0.00477 -0.09447 38 1PZ 0.00834 -0.01521 -0.00965 0.00131 -0.02486 39 15 O 1S -0.00936 -0.01245 0.02813 0.02040 -0.00278 40 1PX -0.00728 -0.01977 0.01872 0.01679 0.01339 41 1PY -0.04068 -0.04752 0.04986 0.02011 0.01559 42 1PZ -0.04545 -0.05661 0.10799 0.04363 -0.00817 43 16 O 1S -0.00854 0.00272 0.00904 0.00199 -0.00855 44 1PX 0.00403 -0.00527 0.00412 -0.00019 0.02796 45 1PY -0.01354 0.00685 0.00528 0.00235 -0.04273 46 1PZ -0.00469 0.00296 0.00021 0.00296 -0.02282 47 17 C 1S 0.01269 0.01327 -0.02620 -0.00945 0.00123 48 1PX -0.03223 -0.03528 0.06249 0.02270 -0.00481 49 1PY 0.02030 0.02038 -0.03885 -0.01154 0.00034 50 1PZ 0.01606 0.01682 -0.02883 -0.00808 0.00264 51 18 H 1S 0.00324 0.00367 -0.00823 -0.00160 0.00247 52 19 H 1S -0.01222 -0.01436 0.02518 0.00895 -0.00091 53 20 H 1S 0.00553 0.00706 -0.00823 -0.00278 -0.00333 54 21 C 1S 0.00279 0.00101 -0.00401 -0.00065 0.01517 55 1PX 0.00184 0.00387 -0.00371 -0.00049 0.01236 56 1PY 0.00964 0.00398 -0.01165 -0.00221 0.04922 57 1PZ -0.00050 -0.00006 0.00099 -0.00024 -0.00240 58 22 H 1S 0.00051 -0.00122 0.00121 -0.00023 0.00534 59 23 H 1S -0.00100 -0.00011 0.00144 0.00069 -0.00055 60 24 H 1S -0.00343 0.00261 0.00162 0.00058 -0.01010 6 7 8 9 10 6 1PX 1.01139 7 1PY -0.04419 0.95286 8 1PZ -0.04586 -0.01135 1.07644 9 3 C 1S -0.04985 0.25037 -0.33210 1.09934 10 1PX 0.04404 -0.07942 0.09516 -0.04212 1.01720 11 1PY 0.04729 -0.25025 0.43394 0.03595 -0.04484 12 1PZ -0.05623 0.37211 -0.40499 -0.06091 0.00004 13 4 C 1S 0.00791 0.00830 0.00463 0.17793 0.41956 14 1PX -0.00453 -0.01220 -0.00629 -0.41485 -0.70642 15 1PY -0.01300 -0.00475 0.00022 -0.02762 -0.06405 16 1PZ 0.00976 0.01000 0.00432 -0.12591 -0.21811 17 5 H 1S -0.00972 0.01153 -0.00847 0.02680 0.02169 18 6 H 1S -0.49388 0.20536 0.60224 0.00316 0.00680 19 7 H 1S 0.01070 0.00406 0.01444 0.52591 -0.47193 20 8 H 1S -0.00013 -0.02057 0.01082 0.52317 -0.13987 21 9 H 1S 0.02003 0.01074 -0.01645 -0.00196 -0.01175 22 10 H 1S 0.01827 0.01716 -0.01112 0.00020 -0.01021 23 11 C 1S -0.02749 0.01062 -0.00405 0.01780 0.01717 24 1PX -0.02786 0.00760 -0.00246 -0.01129 -0.01282 25 1PY -0.04854 0.00594 -0.00990 0.01227 0.00807 26 1PZ 0.00928 0.00138 0.00279 0.00351 0.00373 27 12 C 1S -0.09907 -0.54101 -0.17396 -0.00703 0.00890 28 1PX 0.05414 -0.23694 -0.08675 -0.00179 0.00481 29 1PY -0.11913 -0.48969 -0.19391 0.00579 0.00043 30 1PZ -0.04579 -0.17241 0.09110 -0.01952 0.01596 31 13 O 1S 0.00908 -0.00259 0.00141 0.00032 0.00021 32 1PX 0.01404 -0.00111 0.00056 0.00562 0.01022 33 1PY 0.06754 -0.00249 0.01708 -0.00279 0.00134 34 1PZ -0.04308 0.00473 -0.00997 0.00058 -0.00100 35 14 O 1S 0.00615 -0.05022 -0.01413 -0.00219 0.00115 36 1PX 0.01698 0.07135 0.03313 -0.01004 0.00088 37 1PY 0.00982 0.12453 0.03560 -0.01951 0.00134 38 1PZ 0.02001 0.01897 -0.03841 0.03378 -0.01418 39 15 O 1S 0.00136 0.00257 0.00137 -0.00073 -0.00047 40 1PX 0.01935 -0.00643 0.00345 -0.00057 0.00127 41 1PY 0.02899 -0.00711 0.00437 -0.00308 0.00345 42 1PZ 0.00263 0.00712 0.00303 -0.00232 -0.00474 43 16 O 1S -0.01293 0.03877 0.00862 0.00572 -0.00396 44 1PX -0.00399 -0.09405 -0.02309 -0.01510 0.00759 45 1PY 0.00666 0.07935 0.02611 0.01127 -0.00594 46 1PZ 0.01310 0.02296 -0.01948 0.02097 -0.00960 47 17 C 1S -0.00019 -0.00118 -0.00063 0.00096 0.00115 48 1PX 0.00050 0.00408 0.00198 -0.00215 -0.00233 49 1PY -0.00347 -0.00221 -0.00166 0.00157 0.00142 50 1PZ 0.00051 -0.00214 -0.00074 0.00107 0.00114 51 18 H 1S 0.00277 -0.00123 0.00022 0.00005 0.00085 52 19 H 1S 0.00192 0.00122 0.00079 -0.00082 -0.00073 53 20 H 1S -0.00532 0.00160 -0.00067 0.00039 -0.00049 54 21 C 1S -0.00037 -0.03580 -0.01222 -0.00125 0.00108 55 1PX 0.00168 -0.03080 -0.00832 0.00032 0.00087 56 1PY -0.00561 -0.10683 -0.03576 -0.00433 0.00382 57 1PZ -0.00003 0.00760 0.00224 -0.00196 0.00060 58 22 H 1S -0.00337 -0.00985 -0.00063 -0.00362 0.00161 59 23 H 1S -0.00061 -0.00204 -0.00354 0.00215 -0.00113 60 24 H 1S 0.00174 0.02462 0.00877 0.00319 -0.00154 11 12 13 14 15 11 1PY 1.06927 12 1PZ 0.09686 1.06506 13 4 C 1S 0.10679 0.03167 1.09982 14 1PX -0.18415 -0.07283 0.04801 1.03487 15 1PY 0.03882 0.00712 0.04895 -0.01293 1.07926 16 1PZ -0.03914 0.02687 -0.04320 -0.04259 0.09210 17 5 H 1S -0.01481 0.01816 0.00041 -0.00288 0.00272 18 6 H 1S -0.00067 -0.01165 0.02600 -0.02084 -0.02037 19 7 H 1S 0.67132 0.13211 -0.00247 0.01771 -0.00594 20 8 H 1S -0.35081 -0.74006 -0.00031 0.00804 0.00423 21 9 H 1S -0.01060 -0.00641 0.52535 0.16591 0.77515 22 10 H 1S 0.00253 0.00655 0.52326 0.49364 -0.24898 23 11 C 1S -0.00436 0.01875 -0.00718 -0.01887 0.03013 24 1PX 0.00096 -0.00928 0.01335 0.01838 -0.04310 25 1PY -0.00400 0.01284 0.01066 -0.00012 -0.01544 26 1PZ -0.00031 0.00259 -0.01144 -0.00972 0.02679 27 12 C 1S 0.03521 0.00228 0.01861 -0.02106 -0.01120 28 1PX 0.01445 0.00038 0.00428 -0.00490 -0.00189 29 1PY 0.00142 0.01052 0.01439 -0.01434 -0.00749 30 1PZ 0.05741 -0.02508 0.01151 -0.01406 -0.00885 31 13 O 1S 0.00006 0.00000 0.00494 0.00158 -0.00658 32 1PX 0.00210 0.00336 -0.03883 -0.01692 0.05876 33 1PY 0.00396 -0.00537 -0.01085 -0.00172 0.01607 34 1PZ -0.00167 0.00249 0.00542 -0.00107 -0.00316 35 14 O 1S 0.00359 0.00015 0.00127 -0.00175 -0.00036 36 1PX 0.00566 -0.00525 -0.00166 0.00052 0.00145 37 1PY 0.01735 -0.01320 -0.00164 -0.00196 0.00302 38 1PZ -0.04925 0.03245 -0.00482 0.00864 0.00345 39 15 O 1S -0.00017 0.00024 -0.00513 -0.00220 0.00049 40 1PX 0.00348 -0.00289 -0.01100 -0.00417 0.01300 41 1PY 0.00508 -0.00403 -0.02576 -0.01005 0.01972 42 1PZ -0.00108 -0.00265 0.00216 0.00632 -0.00940 43 16 O 1S -0.01438 0.00745 -0.00037 0.00276 -0.00151 44 1PX 0.03234 -0.01855 0.00542 -0.00608 -0.00454 45 1PY -0.02001 0.01567 -0.00184 0.00483 -0.00032 46 1PZ -0.03207 0.02276 0.00028 0.00657 -0.00195 47 17 C 1S -0.00011 0.00044 0.00022 -0.00083 0.00100 48 1PX 0.00000 -0.00094 -0.00300 -0.00106 -0.00238 49 1PY -0.00030 0.00089 0.00236 -0.00042 -0.00020 50 1PZ -0.00003 0.00048 0.00123 0.00013 0.00089 51 18 H 1S 0.00057 0.00004 -0.00239 -0.00135 0.00331 52 19 H 1S 0.00012 -0.00072 -0.00185 0.00018 -0.00015 53 20 H 1S -0.00088 0.00094 0.00312 0.00140 -0.00396 54 21 C 1S 0.00524 -0.00089 0.00096 -0.00178 0.00021 55 1PX 0.00355 0.00029 0.00052 -0.00145 0.00046 56 1PY 0.01592 -0.00536 0.00290 -0.00533 0.00058 57 1PZ 0.00171 -0.00199 -0.00030 0.00004 0.00015 58 22 H 1S 0.00603 -0.00426 0.00059 -0.00123 -0.00045 59 23 H 1S -0.00313 0.00257 0.00050 0.00057 -0.00082 60 24 H 1S -0.00657 0.00403 -0.00097 0.00159 0.00030 16 17 18 19 20 16 1PZ 1.04933 17 5 H 1S -0.01724 0.81512 18 6 H 1S 0.00902 -0.01096 0.81743 19 7 H 1S 0.00011 -0.00589 -0.01563 0.84594 20 8 H 1S 0.01044 0.00293 0.04342 0.01534 0.83453 21 9 H 1S 0.25271 -0.01441 -0.00531 -0.01843 0.04598 22 10 H 1S -0.62033 0.04338 0.00295 0.04600 -0.01886 23 11 C 1S -0.00285 -0.02058 0.03457 -0.00180 -0.00535 24 1PX 0.02446 0.02569 -0.01534 -0.00036 0.00306 25 1PY 0.02075 0.01450 0.03060 0.00106 -0.00354 26 1PZ -0.01582 0.04354 -0.00533 -0.00168 -0.00111 27 12 C 1S 0.01183 0.03385 -0.02040 0.03826 -0.02214 28 1PX 0.00157 0.01269 -0.04776 0.01850 -0.01274 29 1PY 0.00892 0.03166 -0.00458 0.02843 -0.01494 30 1PZ 0.00594 0.00207 0.05686 0.01672 -0.01893 31 13 O 1S 0.00591 -0.00807 0.00198 0.00115 0.00033 32 1PX -0.05327 0.00653 0.00365 -0.00208 -0.00407 33 1PY -0.01525 -0.02315 -0.01573 0.00074 0.00225 34 1PZ 0.00460 0.00599 0.00661 -0.00159 -0.00192 35 14 O 1S -0.00024 0.00130 -0.00428 0.00451 -0.00185 36 1PX -0.00312 -0.00899 0.01418 -0.00289 0.00605 37 1PY -0.00545 -0.01339 -0.00235 -0.00503 0.00912 38 1PZ -0.00139 -0.00123 -0.06188 -0.01061 -0.00038 39 15 O 1S 0.00319 0.02420 -0.00052 -0.00012 0.00124 40 1PX -0.00686 0.00588 -0.00784 0.00008 -0.00092 41 1PY -0.01368 0.02311 -0.00908 0.00019 0.00141 42 1PZ 0.00265 0.06020 -0.00479 -0.00052 0.00163 43 16 O 1S 0.00231 0.00220 0.02126 -0.00536 0.00492 44 1PX 0.00345 0.00804 -0.02553 0.01173 -0.00983 45 1PY 0.00176 -0.00033 0.02692 -0.00737 0.00750 46 1PZ 0.00351 0.00010 -0.03582 -0.00717 0.00282 47 17 C 1S -0.00069 -0.00653 0.00105 -0.00017 -0.00028 48 1PX 0.00702 0.01816 -0.00221 -0.00004 0.00140 49 1PY 0.00061 -0.01057 0.00187 -0.00013 -0.00071 50 1PZ -0.00209 -0.00946 0.00097 0.00014 -0.00060 51 18 H 1S -0.00235 -0.00227 -0.00011 0.00013 -0.00013 52 19 H 1S -0.00052 0.01204 -0.00145 -0.00011 0.00060 53 20 H 1S 0.00323 -0.00146 0.00198 -0.00001 0.00002 54 21 C 1S -0.00034 0.00094 -0.00642 0.00372 -0.00247 55 1PX -0.00055 0.00046 -0.00561 0.00323 -0.00230 56 1PY -0.00125 0.00250 -0.02081 0.01071 -0.00801 57 1PZ -0.00023 -0.00004 0.00555 -0.00015 0.00040 58 22 H 1S 0.00017 0.00110 0.00399 0.00171 -0.00076 59 23 H 1S 0.00099 0.00085 -0.00468 -0.00049 0.00023 60 24 H 1S 0.00008 -0.00073 0.00841 -0.00275 0.00234 21 22 23 24 25 21 9 H 1S 0.84821 22 10 H 1S 0.01356 0.83534 23 11 C 1S 0.03831 -0.02210 1.14754 24 1PX -0.03453 0.02208 -0.06638 0.74659 25 1PY 0.01797 -0.00966 0.06790 -0.10705 0.74769 26 1PZ 0.00310 -0.00963 -0.00922 0.02551 0.00776 27 12 C 1S -0.00215 -0.00536 -0.01928 0.00543 -0.02169 28 1PX 0.00133 -0.00089 -0.00019 -0.01141 -0.01508 29 1PY 0.00117 -0.00358 -0.02122 0.01650 -0.00946 30 1PZ -0.00473 -0.00419 -0.00473 -0.00248 -0.00748 31 13 O 1S 0.00238 -0.00047 0.12780 0.23074 -0.09726 32 1PX 0.01983 -0.01320 -0.35527 0.13455 0.38824 33 1PY -0.00170 0.00237 0.09201 0.41847 0.47662 34 1PZ -0.00058 -0.00343 -0.42848 -0.58261 0.14408 35 14 O 1S 0.00060 0.00011 0.00002 -0.00247 -0.00298 36 1PX 0.00053 0.00280 0.01003 -0.01352 -0.00375 37 1PY -0.00065 0.00211 0.00742 -0.00708 0.00555 38 1PZ 0.00443 0.00322 0.00264 0.00029 0.00210 39 15 O 1S -0.00056 0.00498 0.07919 0.00466 -0.12109 40 1PX 0.00088 0.00014 0.00559 0.21533 0.08586 41 1PY 0.00394 0.01843 0.16880 0.18315 0.13459 42 1PZ -0.01021 0.00234 0.42632 0.01257 -0.41318 43 16 O 1S -0.00025 0.00147 0.00261 -0.01325 -0.01313 44 1PX -0.00240 -0.00126 0.01613 -0.04046 -0.05117 45 1PY 0.00009 0.00210 0.01333 -0.02913 -0.01588 46 1PZ 0.00112 0.00175 0.00406 -0.02670 -0.02201 47 17 C 1S 0.00147 0.00027 0.02423 0.00843 -0.00338 48 1PX -0.00325 0.00163 -0.03009 -0.02768 -0.02715 49 1PY 0.00201 -0.00027 0.00477 -0.00190 -0.00470 50 1PZ 0.00174 -0.00188 -0.02792 0.02406 0.02969 51 18 H 1S 0.00170 0.00029 -0.01256 0.02308 0.03245 52 19 H 1S -0.00172 0.00289 0.06157 0.00643 -0.04404 53 20 H 1S -0.00023 0.00210 -0.00696 -0.02626 -0.02422 54 21 C 1S 0.00023 -0.00065 0.00214 -0.00292 -0.00328 55 1PX 0.00031 -0.00073 0.00008 0.00244 0.00151 56 1PY 0.00070 -0.00236 0.00043 0.00198 -0.00135 57 1PZ -0.00017 -0.00001 -0.00052 0.00152 0.00135 58 22 H 1S -0.00046 -0.00025 0.00081 -0.00171 -0.00289 59 23 H 1S -0.00008 0.00031 0.00149 -0.00641 -0.00633 60 24 H 1S 0.00017 0.00055 0.00151 -0.00078 0.00074 26 27 28 29 30 26 1PZ 0.73893 27 12 C 1S -0.00047 1.12617 28 1PX -0.00309 0.03683 0.77010 29 1PY -0.00178 0.09716 0.04621 0.82940 30 1PZ 0.00637 0.02865 0.04289 0.03465 0.68231 31 13 O 1S 0.25971 -0.00090 0.00085 -0.00091 -0.00075 32 1PX -0.58675 -0.00789 -0.00426 -0.00452 0.00298 33 1PY 0.17022 0.00511 0.00203 0.00810 0.00558 34 1PZ -0.09866 -0.00443 -0.00329 -0.00164 -0.00319 35 14 O 1S -0.00004 0.12936 -0.34045 -0.08505 -0.08879 36 1PX -0.00017 0.52644 -0.53671 -0.22210 -0.34108 37 1PY 0.00263 0.09059 -0.28688 0.31591 -0.13437 38 1PZ -0.00264 0.11010 -0.37041 -0.12859 0.67992 39 15 O 1S -0.22706 0.00335 0.00490 -0.00309 0.00138 40 1PX -0.05500 -0.00819 -0.01728 0.01280 0.00433 41 1PY -0.36803 -0.00713 -0.00766 0.01995 -0.00492 42 1PZ -0.51407 0.01457 0.01137 -0.00572 0.00438 43 16 O 1S -0.00426 0.11276 0.21246 -0.24621 0.00080 44 1PX -0.00888 -0.32185 -0.17518 0.44781 -0.06442 45 1PY -0.00413 0.34760 0.37509 -0.32871 0.03157 46 1PZ 0.01789 -0.03081 -0.08866 -0.01242 0.46998 47 17 C 1S -0.01230 -0.00087 0.00031 0.00020 -0.00191 48 1PX -0.01194 0.00481 0.00355 -0.00262 0.00378 49 1PY 0.03071 -0.00231 -0.00097 0.00104 -0.00261 50 1PZ 0.04456 -0.00263 -0.00212 0.00053 -0.00107 51 18 H 1S 0.00384 -0.00172 -0.00127 0.00148 -0.00071 52 19 H 1S -0.08523 0.00265 0.00217 0.00018 0.00033 53 20 H 1S 0.02570 0.00125 0.00234 -0.00291 -0.00002 54 21 C 1S -0.00013 0.02875 0.00375 -0.01131 0.00445 55 1PX 0.00059 0.03792 0.01571 -0.01290 0.01289 56 1PY 0.00241 0.00957 -0.06208 0.03219 0.01308 57 1PZ -0.00103 0.00126 0.01654 -0.00015 -0.04400 58 22 H 1S -0.00200 -0.00757 -0.00035 0.01587 -0.04796 59 23 H 1S 0.00114 -0.00379 -0.01167 0.00032 0.04330 60 24 H 1S -0.00077 0.06051 0.06013 -0.07136 0.00068 31 32 33 34 35 31 13 O 1S 1.87765 32 1PX 0.17518 1.46607 33 1PY -0.08583 -0.05816 1.66150 34 1PZ 0.19725 -0.19915 0.18433 1.51127 35 14 O 1S 0.00018 -0.00021 0.00141 -0.00104 1.87555 36 1PX 0.00139 0.00689 0.00738 -0.00208 -0.25862 37 1PY 0.00053 0.00044 -0.00318 -0.00146 -0.07816 38 1PZ 0.00018 -0.00187 -0.00294 0.00130 -0.07549 39 15 O 1S 0.02719 -0.04161 0.08063 0.04413 0.00109 40 1PX -0.01895 -0.07355 -0.05192 0.10721 -0.00204 41 1PY 0.03025 -0.15512 -0.08851 0.10210 -0.00003 42 1PZ 0.01536 0.04746 0.16985 0.20945 0.00160 43 16 O 1S 0.00249 0.01039 0.01754 -0.00406 0.02731 44 1PX 0.00239 0.01070 0.01973 -0.00348 0.01892 45 1PY 0.00277 0.00801 0.00730 -0.00263 0.03588 46 1PZ -0.00129 0.01869 0.01109 -0.00592 0.01388 47 17 C 1S -0.01048 0.00242 -0.01785 0.01917 -0.00022 48 1PX 0.01219 -0.01753 0.06861 0.01081 0.00100 49 1PY -0.00666 0.01707 -0.03988 -0.01524 -0.00042 50 1PZ -0.00788 0.00488 -0.02565 -0.01195 -0.00046 51 18 H 1S 0.00411 -0.01738 -0.03603 -0.01178 -0.00008 52 19 H 1S 0.01039 0.00221 0.01736 0.01461 0.00040 53 20 H 1S 0.00095 0.02662 0.01908 -0.02190 0.00028 54 21 C 1S -0.00065 -0.00306 -0.00571 0.00181 -0.01252 55 1PX -0.00101 -0.00465 -0.00772 0.00231 -0.00214 56 1PY -0.00236 -0.01160 -0.01909 0.00405 -0.01464 57 1PZ 0.00020 0.00017 0.00085 -0.00011 0.00171 58 22 H 1S 0.00050 -0.00009 0.00223 -0.00034 0.00248 59 23 H 1S 0.00028 0.00388 0.00421 -0.00160 0.00598 60 24 H 1S 0.00033 0.00062 0.00030 -0.00004 0.01131 36 37 38 39 40 36 1PX 1.34270 37 1PY -0.15749 1.81924 38 1PZ -0.06319 0.00462 1.52169 39 15 O 1S -0.00186 0.00428 0.00129 1.86530 40 1PX 0.00119 -0.00467 -0.00392 -0.19832 1.42818 41 1PY 0.00556 -0.00922 0.00210 0.02546 0.19522 42 1PZ -0.00764 0.00707 0.00040 -0.16031 0.02454 43 16 O 1S -0.01982 0.12006 0.03017 -0.00958 0.01205 44 1PX 0.17136 -0.15474 0.05391 -0.00628 -0.02937 45 1PY -0.06021 0.09112 -0.00067 -0.00459 -0.00785 46 1PZ 0.10024 0.03607 -0.25946 0.00516 0.01558 47 17 C 1S 0.00101 -0.00172 -0.00008 0.08700 0.34266 48 1PX -0.00354 0.00566 0.00065 -0.25852 -0.60708 49 1PY 0.00192 -0.00315 0.00007 0.13797 0.37917 50 1PZ 0.00125 -0.00153 -0.00050 0.06580 0.15445 51 18 H 1S 0.00157 -0.00140 0.00033 0.02970 -0.00238 52 19 H 1S -0.00105 0.00081 0.00049 -0.01736 -0.01000 53 20 H 1S -0.00061 0.00158 0.00053 0.02556 -0.05740 54 21 C 1S -0.01521 -0.00926 -0.02312 0.00324 -0.01068 55 1PX -0.00145 -0.02021 -0.01847 0.00407 -0.00911 56 1PY 0.00843 -0.09860 -0.04680 0.01199 -0.02478 57 1PZ -0.00263 0.00383 0.01044 -0.00079 0.00040 58 22 H 1S -0.00212 -0.01806 0.04432 -0.00164 -0.00172 59 23 H 1S 0.02054 -0.00935 -0.03721 -0.00031 0.00003 60 24 H 1S -0.01029 0.00655 0.00995 -0.00116 0.00107 41 42 43 44 45 41 1PY 1.69039 42 1PZ -0.20066 1.44595 43 16 O 1S 0.01865 -0.02229 1.82012 44 1PX -0.01153 -0.00247 0.26848 1.52953 45 1PY -0.00111 -0.00562 0.01643 0.01963 1.24653 46 1PZ 0.00776 -0.00172 0.00768 0.01410 0.03211 47 17 C 1S -0.17330 -0.03171 0.00367 0.00661 0.00395 48 1PX 0.35341 0.03907 -0.01291 -0.01347 -0.00695 49 1PY -0.08254 -0.01859 0.00647 0.00950 0.00460 50 1PZ -0.07057 0.11030 0.00465 0.00192 0.00191 51 18 H 1S 0.05882 -0.04526 0.00392 0.00233 0.00025 52 19 H 1S 0.00098 -0.01247 -0.00299 -0.00027 -0.00128 53 20 H 1S -0.05122 0.00273 -0.00335 0.00258 0.00015 54 21 C 1S -0.01058 0.01094 0.09329 -0.18499 -0.32151 55 1PX -0.01103 0.01120 0.11743 -0.07876 -0.30429 56 1PY -0.03057 0.03159 0.30011 -0.43303 -0.58638 57 1PZ 0.00130 -0.00194 -0.02046 0.02522 0.03717 58 22 H 1S 0.00013 -0.00221 0.02653 0.04289 0.00791 59 23 H 1S 0.00119 -0.00246 0.02485 0.03646 0.00916 60 24 H 1S 0.00134 -0.00276 -0.02753 0.01395 -0.00179 46 47 48 49 50 46 1PZ 1.81559 47 17 C 1S -0.00533 1.08043 48 1PX 0.01143 0.10517 0.87256 49 1PY -0.00751 -0.05892 0.14356 1.07812 50 1PZ -0.00274 -0.02614 0.07360 -0.04349 1.13819 51 18 H 1S 0.00075 0.51698 0.08636 -0.59803 0.57935 52 19 H 1S 0.00012 0.53029 -0.07813 -0.30380 -0.76245 53 20 H 1S -0.00098 0.52047 0.59609 0.58476 0.06186 54 21 C 1S 0.01024 -0.00196 0.00483 -0.00079 -0.00280 55 1PX 0.00651 -0.00274 0.00565 -0.00143 -0.00323 56 1PY 0.01716 -0.00401 0.01635 -0.00810 -0.00621 57 1PZ 0.10238 0.00040 -0.00122 0.00074 0.00029 58 22 H 1S -0.05061 0.00170 -0.00322 0.00159 0.00094 59 23 H 1S 0.05969 0.00038 -0.00077 0.00012 0.00036 60 24 H 1S -0.00690 0.00067 -0.00286 0.00042 0.00107 51 52 53 54 55 51 18 H 1S 0.85302 52 19 H 1S 0.01340 0.84742 53 20 H 1S 0.00892 0.00970 0.86815 54 21 C 1S -0.00180 0.00157 0.00277 1.08209 55 1PX -0.00120 0.00189 0.00281 -0.04834 1.10068 56 1PY -0.00485 0.00467 0.00576 -0.12588 -0.13604 57 1PZ 0.00017 -0.00043 -0.00025 0.00711 0.01385 58 22 H 1S 0.00032 -0.00039 -0.00028 0.52079 -0.53097 59 23 H 1S 0.00058 -0.00012 -0.00023 0.51874 -0.39163 60 24 H 1S 0.00282 -0.00008 -0.00052 0.53298 0.64524 56 57 58 59 60 56 1PY 0.79813 57 1PZ 0.02900 1.16115 58 22 H 1S 0.01150 0.64525 0.85937 59 23 H 1S -0.13079 -0.72651 0.01249 0.84958 60 24 H 1S -0.49769 0.11574 0.00892 0.00904 0.84641 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11909 2 1PX 0.00000 0.98326 3 1PY 0.00000 0.00000 0.98935 4 1PZ 0.00000 0.00000 0.00000 1.10029 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11531 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01139 7 1PY 0.00000 0.95286 8 1PZ 0.00000 0.00000 1.07644 9 3 C 1S 0.00000 0.00000 0.00000 1.09934 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01720 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.06927 12 1PZ 0.00000 1.06506 13 4 C 1S 0.00000 0.00000 1.09982 14 1PX 0.00000 0.00000 0.00000 1.03487 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07926 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04933 17 5 H 1S 0.00000 0.81512 18 6 H 1S 0.00000 0.00000 0.81743 19 7 H 1S 0.00000 0.00000 0.00000 0.84594 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83453 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84821 22 10 H 1S 0.00000 0.83534 23 11 C 1S 0.00000 0.00000 1.14754 24 1PX 0.00000 0.00000 0.00000 0.74659 25 1PY 0.00000 0.00000 0.00000 0.00000 0.74769 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.73893 27 12 C 1S 0.00000 1.12617 28 1PX 0.00000 0.00000 0.77010 29 1PY 0.00000 0.00000 0.00000 0.82940 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.68231 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 O 1S 1.87765 32 1PX 0.00000 1.46607 33 1PY 0.00000 0.00000 1.66150 34 1PZ 0.00000 0.00000 0.00000 1.51127 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 1.87555 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.34270 37 1PY 0.00000 1.81924 38 1PZ 0.00000 0.00000 1.52169 39 15 O 1S 0.00000 0.00000 0.00000 1.86530 40 1PX 0.00000 0.00000 0.00000 0.00000 1.42818 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.69039 42 1PZ 0.00000 1.44595 43 16 O 1S 0.00000 0.00000 1.82012 44 1PX 0.00000 0.00000 0.00000 1.52953 45 1PY 0.00000 0.00000 0.00000 0.00000 1.24653 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.81559 47 17 C 1S 0.00000 1.08043 48 1PX 0.00000 0.00000 0.87256 49 1PY 0.00000 0.00000 0.00000 1.07812 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.13819 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.85302 52 19 H 1S 0.00000 0.84742 53 20 H 1S 0.00000 0.00000 0.86815 54 21 C 1S 0.00000 0.00000 0.00000 1.08209 55 1PX 0.00000 0.00000 0.00000 0.00000 1.10068 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PY 0.79813 57 1PZ 0.00000 1.16115 58 22 H 1S 0.00000 0.00000 0.85937 59 23 H 1S 0.00000 0.00000 0.00000 0.84958 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.84641 Gross orbital populations: 1 1 1 C 1S 1.11909 2 1PX 0.98326 3 1PY 0.98935 4 1PZ 1.10029 5 2 C 1S 1.11531 6 1PX 1.01139 7 1PY 0.95286 8 1PZ 1.07644 9 3 C 1S 1.09934 10 1PX 1.01720 11 1PY 1.06927 12 1PZ 1.06506 13 4 C 1S 1.09982 14 1PX 1.03487 15 1PY 1.07926 16 1PZ 1.04933 17 5 H 1S 0.81512 18 6 H 1S 0.81743 19 7 H 1S 0.84594 20 8 H 1S 0.83453 21 9 H 1S 0.84821 22 10 H 1S 0.83534 23 11 C 1S 1.14754 24 1PX 0.74659 25 1PY 0.74769 26 1PZ 0.73893 27 12 C 1S 1.12617 28 1PX 0.77010 29 1PY 0.82940 30 1PZ 0.68231 31 13 O 1S 1.87765 32 1PX 1.46607 33 1PY 1.66150 34 1PZ 1.51127 35 14 O 1S 1.87555 36 1PX 1.34270 37 1PY 1.81924 38 1PZ 1.52169 39 15 O 1S 1.86530 40 1PX 1.42818 41 1PY 1.69039 42 1PZ 1.44595 43 16 O 1S 1.82012 44 1PX 1.52953 45 1PY 1.24653 46 1PZ 1.81559 47 17 C 1S 1.08043 48 1PX 0.87256 49 1PY 1.07812 50 1PZ 1.13819 51 18 H 1S 0.85302 52 19 H 1S 0.84742 53 20 H 1S 0.86815 54 21 C 1S 1.08209 55 1PX 1.10068 56 1PY 0.79813 57 1PZ 1.16115 58 22 H 1S 0.85937 59 23 H 1S 0.84958 60 24 H 1S 0.84641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191987 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.263280 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817425 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845944 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834531 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848214 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.380746 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.407985 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 6.516494 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.559181 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.429816 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.411772 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.169299 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853017 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.847423 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.868153 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.142065 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859367 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849577 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846405 Mulliken charges: 1 1 C -0.191987 2 C -0.155990 3 C -0.250871 4 C -0.263280 5 H 0.184878 6 H 0.182575 7 H 0.154056 8 H 0.165469 9 H 0.151786 10 H 0.164664 11 C 0.619254 12 C 0.592015 13 O -0.516494 14 O -0.559181 15 O -0.429816 16 O -0.411772 17 C -0.169299 18 H 0.146983 19 H 0.152577 20 H 0.131847 21 C -0.142065 22 H 0.140633 23 H 0.150423 24 H 0.153595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007109 2 C 0.026584 3 C 0.068654 4 C 0.053170 11 C 0.619254 12 C 0.592015 13 O -0.516494 14 O -0.559181 15 O -0.429816 16 O -0.411772 17 C 0.262108 21 C 0.302586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0920 Y= 1.6138 Z= -0.6924 Tot= 2.0679 N-N= 4.563753201262D+02 E-N=-8.257145800029D+02 KE=-4.132002311477D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169513 -0.997343 2 O -1.149100 -1.098829 3 O -1.135126 -0.989416 4 O -1.099928 -0.913522 5 O -1.090568 -0.924628 6 O -0.976837 -0.927746 7 O -0.945266 -0.903378 8 O -0.902372 -0.899632 9 O -0.898451 -0.894894 10 O -0.787760 -0.736086 11 O -0.783849 -0.737182 12 O -0.716621 -0.667455 13 O -0.666787 -0.575385 14 O -0.657125 -0.617135 15 O -0.626235 -0.521069 16 O -0.612273 -0.536730 17 O -0.602266 -0.503347 18 O -0.593591 -0.542144 19 O -0.584234 -0.519721 20 O -0.561458 -0.546250 21 O -0.540684 -0.504501 22 O -0.527045 -0.499011 23 O -0.524089 -0.503007 24 O -0.511065 -0.455330 25 O -0.494333 -0.417757 26 O -0.483602 -0.440100 27 O -0.475346 -0.437783 28 O -0.459313 -0.426600 29 O -0.450698 -0.447286 30 O -0.448476 -0.379121 31 O -0.415031 -0.290695 32 O -0.402617 -0.283072 33 O -0.397984 -0.262987 34 O -0.390323 -0.260870 35 V -0.002682 -0.256863 36 V 0.012559 -0.235882 37 V 0.026660 -0.227726 38 V 0.037793 -0.221607 39 V 0.083046 -0.228736 40 V 0.092364 -0.216155 41 V 0.097124 -0.221025 42 V 0.099679 -0.209748 43 V 0.109888 -0.179506 44 V 0.130854 -0.128307 45 V 0.141477 -0.116891 46 V 0.149660 -0.171897 47 V 0.160691 -0.078287 48 V 0.166925 -0.121952 49 V 0.169521 -0.268198 50 V 0.178582 -0.279215 51 V 0.182316 -0.271906 52 V 0.196594 -0.246228 53 V 0.197613 -0.247558 54 V 0.197888 -0.254063 55 V 0.198777 -0.247066 56 V 0.200717 -0.249482 57 V 0.202996 -0.280009 58 V 0.205052 -0.283094 59 V 0.218824 -0.269194 60 V 0.221567 -0.269127 Total kinetic energy from orbitals=-4.132002311477D+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 -0.003634510 -0.007378325 0.030703716 2 6 -0.002439968 -0.014587416 0.030392864 3 6 0.004490426 0.006923777 0.000783393 4 6 -0.004628497 0.007227605 -0.000538064 5 1 -0.001793911 -0.002378260 0.003425421 6 1 0.002261705 -0.001940883 0.003813614 7 1 -0.000569036 -0.002120587 0.006954187 8 1 -0.000539002 -0.000702985 -0.006011469 9 1 0.001029747 -0.002096012 0.006853897 10 1 0.001321278 -0.000981757 -0.005535340 11 6 -0.069126049 -0.030319411 0.017692310 12 6 0.094178116 -0.002982581 -0.009996924 13 8 0.055243322 0.050774405 0.010621713 14 8 -0.041488267 0.011945872 -0.017969188 15 8 0.013425854 -0.001089992 -0.059869504 16 8 -0.055879221 0.004202557 -0.011991074 17 6 -0.008477983 -0.010098753 -0.006650591 18 1 -0.002499359 -0.016490134 0.002453032 19 1 0.013016357 0.008211494 0.006087520 20 1 -0.012693087 0.006383585 -0.005715318 21 6 0.017130680 -0.002663754 0.003276828 22 1 0.008205775 -0.009423735 -0.010224523 23 1 0.011045269 0.009381140 0.008874734 24 1 -0.017579640 0.000204150 0.002568766 ------------------------------------------------------------------- Cartesian Forces: Max 0.094178116 RMS 0.021944029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075607199 RMS 0.013098032 Search for a local minimum. Step number 1 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00484 0.00748 Eigenvalues --- 0.00782 0.01295 0.01295 0.02304 0.02427 Eigenvalues --- 0.02431 0.03202 0.03838 0.04603 0.04867 Eigenvalues --- 0.04867 0.05136 0.06092 0.06112 0.06296 Eigenvalues --- 0.06366 0.06744 0.08312 0.09184 0.10344 Eigenvalues --- 0.10344 0.10344 0.10344 0.11294 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19066 0.24782 0.24919 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25284 0.25769 0.28234 Eigenvalues --- 0.28238 0.28519 0.28519 0.32590 0.32597 Eigenvalues --- 0.32598 0.32599 0.32599 0.32603 0.35887 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.40989 0.54233 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-5.53132889D-02 EMin= 2.30000023D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.06200915 RMS(Int)= 0.00174184 Iteration 2 RMS(Cart)= 0.00458228 RMS(Int)= 0.00016042 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00016038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 0.01697 0.00000 0.03875 0.03871 2.95502 R2 2.91620 0.00388 0.00000 0.00969 0.00961 2.92581 R3 2.09761 -0.00109 0.00000 -0.00228 -0.00228 2.09533 R4 2.91018 -0.02738 0.00000 -0.06387 -0.06387 2.84631 R5 2.91621 0.00437 0.00000 0.00971 0.00980 2.92600 R6 2.09761 -0.00140 0.00000 -0.00292 -0.00292 2.09469 R7 2.91018 -0.02694 0.00000 -0.06286 -0.06286 2.84732 R8 2.91628 0.00185 0.00000 0.00552 0.00556 2.92184 R9 2.09764 -0.00678 0.00000 -0.01412 -0.01412 2.08352 R10 2.09754 -0.00542 0.00000 -0.01128 -0.01128 2.08626 R11 2.09777 -0.00687 0.00000 -0.01433 -0.01433 2.08344 R12 2.09764 -0.00546 0.00000 -0.01138 -0.01138 2.08627 R13 2.37803 -0.07561 0.00000 -0.07005 -0.07005 2.30798 R14 2.77558 -0.06270 0.00000 -0.12027 -0.12027 2.65531 R15 2.37803 -0.04337 0.00000 -0.04018 -0.04018 2.33785 R16 2.55820 0.01088 0.00000 0.01446 0.01446 2.57266 R17 2.70231 0.00704 0.00000 0.01202 0.01202 2.71433 R18 2.70231 0.01408 0.00000 0.02405 0.02405 2.72636 R19 2.02201 0.01686 0.00000 0.03132 0.03132 2.05333 R20 2.02201 0.01196 0.00000 0.02223 0.02223 2.04423 R21 2.02201 0.01531 0.00000 0.02844 0.02844 2.05045 R22 2.02201 0.01613 0.00000 0.02996 0.02996 2.05196 R23 2.02201 0.01696 0.00000 0.03150 0.03150 2.05351 R24 2.02201 0.01223 0.00000 0.02271 0.02271 2.04472 A1 1.57082 -0.00211 0.00000 -0.00515 -0.00501 1.56581 A2 1.99117 -0.00146 0.00000 -0.00811 -0.00800 1.98317 A3 1.99085 0.00962 0.00000 0.05332 0.05351 2.04436 A4 1.99112 0.00305 0.00000 0.00936 0.00906 2.00018 A5 1.99129 -0.00317 0.00000 -0.01607 -0.01622 1.97507 A6 1.91132 -0.00486 0.00000 -0.02680 -0.02699 1.88433 A7 1.57076 -0.00307 0.00000 -0.00625 -0.00633 1.56443 A8 1.99108 -0.00033 0.00000 -0.00128 -0.00107 1.99001 A9 1.99105 0.01027 0.00000 0.05579 0.05591 2.04696 A10 1.99101 0.00286 0.00000 0.00392 0.00365 1.99466 A11 1.99124 -0.00117 0.00000 -0.00386 -0.00427 1.98697 A12 1.91141 -0.00702 0.00000 -0.03872 -0.03890 1.87250 A13 1.57083 0.00290 0.00000 0.00624 0.00626 1.57710 A14 1.99091 -0.00100 0.00000 -0.00435 -0.00438 1.98653 A15 1.99130 -0.00019 0.00000 0.00434 0.00422 1.99552 A16 1.99094 -0.00260 0.00000 -0.00577 -0.00574 1.98520 A17 1.99107 0.00238 0.00000 0.01314 0.01304 2.00411 A18 1.91148 -0.00094 0.00000 -0.01023 -0.01018 1.90130 A19 1.57077 0.00228 0.00000 0.00515 0.00506 1.57583 A20 1.99084 -0.00063 0.00000 -0.00118 -0.00114 1.98970 A21 1.99128 -0.00015 0.00000 0.00229 0.00226 1.99354 A22 1.99100 -0.00239 0.00000 -0.00374 -0.00370 1.98730 A23 1.99128 0.00202 0.00000 0.00798 0.00797 1.99925 A24 1.91138 -0.00071 0.00000 -0.00788 -0.00788 1.90350 A25 2.09836 0.01735 0.00000 0.04702 0.04689 2.14524 A26 2.12791 -0.02423 0.00000 -0.06125 -0.06141 2.06650 A27 2.03990 0.00719 0.00000 0.02046 0.02029 2.06019 A28 2.09836 0.00015 0.00000 0.00143 0.00131 2.09966 A29 2.22516 -0.04031 0.00000 -0.10362 -0.10372 2.12144 A30 1.95189 0.04022 0.00000 0.10606 0.10598 2.05787 A31 2.02531 -0.01542 0.00000 -0.04012 -0.04012 1.98519 A32 2.08013 -0.01027 0.00000 -0.02672 -0.02672 2.05342 A33 1.91063 0.00343 0.00000 0.01382 0.01361 1.92424 A34 1.91063 -0.01800 0.00000 -0.06888 -0.06906 1.84157 A35 1.91063 0.00280 0.00000 0.01161 0.01139 1.92202 A36 1.91063 0.00484 0.00000 0.01528 0.01512 1.92575 A37 1.91063 0.00157 0.00000 0.01070 0.01043 1.92106 A38 1.91063 0.00537 0.00000 0.01747 0.01727 1.92791 A39 1.91063 0.00304 0.00000 0.01255 0.01233 1.92296 A40 1.91063 0.00201 0.00000 0.00837 0.00810 1.91874 A41 1.91063 -0.01968 0.00000 -0.07493 -0.07519 1.83545 A42 1.91063 0.00187 0.00000 0.01153 0.01129 1.92192 A43 1.91063 0.00647 0.00000 0.02193 0.02171 1.93235 A44 1.91063 0.00629 0.00000 0.02054 0.02022 1.93085 D1 0.00017 0.00016 0.00000 0.00341 0.00340 0.00358 D2 -2.03383 -0.00142 0.00000 0.00243 0.00271 -2.03112 D3 2.03443 -0.00039 0.00000 0.00843 0.00848 2.04292 D4 2.03436 0.00219 0.00000 0.00949 0.00928 2.04363 D5 0.00035 0.00060 0.00000 0.00852 0.00858 0.00893 D6 -2.21457 0.00164 0.00000 0.01451 0.01436 -2.20021 D7 -2.03413 0.00261 0.00000 0.01203 0.01194 -2.02219 D8 2.21505 0.00102 0.00000 0.01106 0.01124 2.22629 D9 0.00013 0.00206 0.00000 0.01705 0.01702 0.01714 D10 -0.00017 -0.00016 0.00000 -0.00341 -0.00341 -0.00358 D11 2.03378 -0.00184 0.00000 -0.00527 -0.00527 2.02851 D12 -2.03454 -0.00354 0.00000 -0.01542 -0.01541 -2.04994 D13 -2.03440 0.00185 0.00000 0.00614 0.00607 -2.02833 D14 -0.00045 0.00017 0.00000 0.00427 0.00421 0.00376 D15 2.21442 -0.00153 0.00000 -0.00587 -0.00593 2.20849 D16 2.03373 0.00882 0.00000 0.05004 0.05007 2.08380 D17 -2.21550 0.00715 0.00000 0.04818 0.04821 -2.16729 D18 -0.00063 0.00545 0.00000 0.03803 0.03807 0.03744 D19 -2.25589 0.00251 0.00000 0.04043 0.04045 -2.21544 D20 1.08911 -0.00022 0.00000 0.00109 0.00098 1.09009 D21 2.25539 0.00157 0.00000 0.02633 0.02675 2.28215 D22 -0.68279 -0.00116 0.00000 -0.01301 -0.01272 -0.69551 D23 -0.00040 0.00421 0.00000 0.04995 0.04970 0.04930 D24 -2.93858 0.00148 0.00000 0.01061 0.01023 -2.92836 D25 -0.00017 -0.00016 0.00000 -0.00341 -0.00341 -0.00358 D26 -2.03410 0.00152 0.00000 0.00090 0.00086 -2.03324 D27 2.03399 0.00391 0.00000 0.01537 0.01537 2.04936 D28 2.03390 -0.00143 0.00000 -0.00708 -0.00696 2.02694 D29 -0.00003 0.00026 0.00000 -0.00278 -0.00269 -0.00272 D30 -2.21512 0.00264 0.00000 0.01170 0.01181 -2.20331 D31 -2.03426 -0.00985 0.00000 -0.06179 -0.06180 -2.09607 D32 2.21499 -0.00816 0.00000 -0.05749 -0.05753 2.15746 D33 -0.00009 -0.00578 0.00000 -0.04302 -0.04303 -0.04312 D34 -3.08320 0.00304 0.00000 0.03065 0.03027 -3.05292 D35 0.20353 -0.00089 0.00000 -0.01423 -0.01436 0.18917 D36 -1.31130 0.00426 0.00000 0.05143 0.05111 -1.26019 D37 1.97543 0.00033 0.00000 0.00655 0.00647 1.98190 D38 0.94437 0.00113 0.00000 0.02006 0.02038 0.96476 D39 -2.05209 -0.00281 0.00000 -0.02483 -0.02425 -2.07634 D40 0.00017 0.00017 0.00000 0.00341 0.00344 0.00362 D41 -2.03364 0.00026 0.00000 0.00298 0.00303 -2.03061 D42 2.03454 0.00160 0.00000 0.01033 0.01038 2.04492 D43 2.03408 -0.00008 0.00000 0.00037 0.00038 2.03446 D44 0.00026 0.00001 0.00000 -0.00005 -0.00003 0.00023 D45 -2.21474 0.00135 0.00000 0.00730 0.00732 -2.20743 D46 -2.03420 -0.00161 0.00000 -0.00750 -0.00755 -2.04175 D47 2.21518 -0.00151 0.00000 -0.00793 -0.00796 2.20721 D48 0.00017 -0.00018 0.00000 -0.00058 -0.00062 -0.00044 D49 2.62329 0.00709 0.00000 0.08524 0.08506 2.70835 D50 -0.32136 0.00316 0.00000 0.04378 0.04396 -0.27739 D51 2.71709 0.00559 0.00000 0.06717 0.06756 2.78466 D52 -0.28947 0.00411 0.00000 0.03111 0.03072 -0.25876 D53 1.05957 0.00262 0.00000 0.01120 0.01127 1.07084 D54 -3.12922 -0.00038 0.00000 -0.00380 -0.00383 -3.13305 D55 -1.03483 -0.00311 0.00000 -0.01748 -0.01752 -1.05235 D56 -0.93709 -0.00264 0.00000 -0.01379 -0.01381 -0.95090 D57 1.15730 0.00274 0.00000 0.01315 0.01306 1.17037 D58 -3.03149 -0.00037 0.00000 -0.00245 -0.00235 -3.03383 Item Value Threshold Converged? Maximum Force 0.075607 0.000450 NO RMS Force 0.013098 0.000300 NO Maximum Displacement 0.192354 0.001800 NO RMS Displacement 0.060981 0.001200 NO Predicted change in Energy=-3.014224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101847 0.204825 0.059873 2 6 0 0.461724 0.199973 0.037985 3 6 0 0.456785 1.748318 0.046062 4 6 0 -1.089297 1.753046 0.062164 5 1 0 -1.560303 -0.251745 -0.840570 6 1 0 0.898775 -0.249763 -0.876025 7 1 0 0.892689 2.199723 -0.860492 8 1 0 0.930998 2.200126 0.934773 9 1 0 -1.543314 2.206528 -0.834359 10 1 0 -1.537225 2.208292 0.962684 11 6 0 -1.773682 -0.384003 1.272539 12 6 0 1.167082 -0.413068 1.219891 13 8 0 -2.628433 -1.253452 1.201094 14 8 0 2.400251 -0.363329 1.305495 15 8 0 -1.550481 0.221881 2.520529 16 8 0 0.491716 -1.132151 2.158077 17 6 0 -2.601946 -0.008483 3.471571 18 1 0 -2.701171 -1.071725 3.672350 19 1 0 -2.301427 0.516985 4.368108 20 1 0 -3.539113 0.388447 3.095400 21 6 0 1.252221 -2.042102 2.979707 22 1 0 1.819452 -2.725736 2.355230 23 1 0 1.922683 -1.484076 3.627734 24 1 0 0.516179 -2.578521 3.563884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563732 0.000000 3 C 2.193603 1.548373 0.000000 4 C 1.548274 2.195059 1.546173 0.000000 5 H 1.108799 2.250445 2.975737 2.248548 0.000000 6 H 2.255005 1.108463 2.244533 2.973865 2.459335 7 H 2.967299 2.234276 1.102552 2.231386 3.468035 8 H 2.979788 2.241664 1.104000 2.245644 3.920472 9 H 2.236372 2.967730 2.232822 1.102511 2.458340 10 H 2.240202 2.980639 2.242287 1.104004 3.050253 11 C 1.506201 2.619578 3.320546 2.549583 2.127969 12 C 2.622112 1.506735 2.560075 3.335210 3.422010 13 O 2.399879 3.607539 4.456825 3.564426 2.512511 14 O 3.760195 2.383648 3.134052 4.266363 4.506000 15 O 2.501278 3.195696 3.533003 2.932697 3.394320 16 O 2.954557 2.504046 3.571964 3.900873 3.738687 17 C 3.733026 4.606413 4.916940 4.124942 4.442832 18 H 4.151796 4.982944 5.574521 4.859106 4.726562 19 H 4.483004 5.146403 5.272950 4.640933 5.317005 20 H 3.897231 5.038849 5.207198 4.130890 4.451674 21 C 4.372157 3.782264 4.858629 5.328969 5.070522 22 H 4.731896 3.971501 5.215963 5.811923 5.268445 23 H 4.972906 4.225721 5.042380 5.680164 5.797893 24 H 4.758479 4.489428 5.576749 5.796729 5.396747 6 7 8 9 10 6 H 0.000000 7 H 2.449542 0.000000 8 H 3.046635 1.795675 0.000000 9 H 3.463943 2.436153 3.041725 0.000000 10 H 3.918799 3.037850 2.468395 1.797054 0.000000 11 C 3.431673 4.281939 3.755943 3.347080 2.621434 12 C 2.119321 3.351113 2.639282 4.292839 3.775044 13 O 4.214619 5.345359 4.966657 4.158367 3.637477 14 O 2.650727 3.678788 2.977824 5.170575 4.715344 15 O 4.214010 4.616518 3.547649 3.897967 2.524457 16 O 3.185920 4.513748 3.576801 4.923697 4.087068 17 C 5.587026 5.987940 4.878011 4.956613 3.513152 18 H 5.858579 6.645665 5.602855 5.691924 4.410847 19 H 6.191133 6.353916 5.006928 5.522224 3.878329 20 H 5.989523 6.210530 5.285110 4.767771 3.444977 21 C 4.266624 5.733191 4.720322 6.357120 5.469483 22 H 4.173619 5.954822 5.202995 6.768227 6.127895 23 H 4.780770 5.897070 4.669991 6.748626 5.719006 24 H 5.028150 6.522920 5.469896 6.817826 5.822052 11 12 13 14 15 11 C 0.000000 12 C 2.941379 0.000000 13 O 1.221329 3.887484 0.000000 14 O 4.174114 1.237137 5.107923 0.000000 15 O 1.405131 3.078955 2.253774 4.174573 0.000000 16 O 2.544784 1.361394 3.265863 2.227216 2.476962 17 C 2.379659 4.409005 2.589539 5.462580 1.436360 18 H 2.663135 4.627284 2.478996 5.668186 2.079470 19 H 3.266932 4.775649 3.642987 5.679817 2.016074 20 H 2.652593 5.129155 2.667126 6.248597 2.076747 21 C 3.849650 2.399574 4.341073 2.634243 3.632025 22 H 4.423408 2.657633 4.825281 2.649573 4.480203 23 H 4.518873 2.741477 5.162792 2.622391 4.024805 24 H 3.912752 3.256864 4.150563 3.682000 3.633445 16 17 18 19 20 16 O 0.000000 17 C 3.543817 0.000000 18 H 3.534289 1.086573 0.000000 19 H 3.924988 1.081761 1.779852 0.000000 20 H 4.408896 1.085052 1.779640 1.779936 0.000000 21 C 1.442725 4.385447 4.129249 4.594018 5.373810 22 H 2.083570 5.308337 4.990650 5.616810 6.241810 23 H 2.081203 4.761725 4.642418 4.732389 5.798356 24 H 2.017146 4.041821 3.554369 4.262374 5.046559 21 22 23 24 21 C 0.000000 22 H 1.085853 0.000000 23 H 1.086670 1.780910 0.000000 24 H 1.082019 1.783547 1.783295 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472301 1.304008 0.759212 2 6 0 -1.062513 1.188841 0.482917 3 6 0 -0.920974 2.209356 -0.672928 4 6 0 0.595638 2.327314 -0.396117 5 1 0 0.714026 1.709285 1.762584 6 1 0 -1.699177 1.535296 1.321557 7 1 0 -1.476442 3.147562 -0.509084 8 1 0 -1.180714 1.808363 -1.668195 9 1 0 0.913214 3.332421 -0.072951 10 1 0 1.240926 1.995444 -1.228157 11 6 0 1.303495 0.066222 0.545570 12 6 0 -1.587054 -0.155053 0.048108 13 8 0 2.050892 -0.386693 1.398748 14 8 0 -2.773774 -0.286955 -0.275628 15 8 0 1.369564 -0.479505 -0.747569 16 8 0 -0.814719 -1.274559 0.108079 17 6 0 2.555065 -1.253849 -0.988628 18 1 0 2.596597 -2.099796 -0.307975 19 1 0 2.473211 -1.597605 -2.011046 20 1 0 3.437153 -0.633922 -0.866362 21 6 0 -1.486027 -2.551570 0.114838 22 1 0 -2.216793 -2.586318 0.917242 23 1 0 -1.973237 -2.719110 -0.841931 24 1 0 -0.704057 -3.281534 0.277444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1285220 0.9174506 0.6171847 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3802046868 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999226 -0.010124 -0.001139 0.037990 Ang= -4.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.252208058515 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9939 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 0.010314011 0.001903024 0.011497562 2 6 -0.016017116 -0.004195234 0.014449890 3 6 -0.000005866 0.003140614 -0.000844719 4 6 0.000642861 0.003628090 -0.002455348 5 1 0.000499068 -0.000694773 -0.000774968 6 1 -0.000568648 -0.000590410 -0.001174996 7 1 0.000896992 -0.000686208 0.003503176 8 1 -0.000804601 -0.000311044 -0.003195114 9 1 -0.000201203 -0.000775309 0.003485717 10 1 0.001046533 -0.000354151 -0.002681684 11 6 -0.025412311 -0.010006691 0.009153859 12 6 0.056972621 -0.001603711 -0.003543872 13 8 0.011516022 0.007674302 -0.000151682 14 8 -0.025958393 0.000906462 -0.001708815 15 8 0.008577095 0.004959250 -0.026758707 16 8 -0.023895132 0.001969634 -0.010043347 17 6 -0.006321717 -0.005544021 0.006654007 18 1 -0.000515656 -0.006522815 0.000571017 19 1 0.006111665 0.004561174 0.003531904 20 1 -0.004721736 0.001970839 -0.002962931 21 6 0.010012506 -0.000694437 0.003948316 22 1 0.002876775 -0.002574067 -0.004168788 23 1 0.003575668 0.004159437 0.002465505 24 1 -0.008619439 -0.000319953 0.001204015 ------------------------------------------------------------------- Cartesian Forces: Max 0.056972621 RMS 0.010393966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025956934 RMS 0.005256345 Search for a local minimum. Step number 2 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.03D-02 DEPred=-3.01D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0915D+00 Trust test= 1.00D+00 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00238 0.00441 0.00766 Eigenvalues --- 0.00777 0.01295 0.01295 0.02290 0.02391 Eigenvalues --- 0.02411 0.03206 0.03891 0.04567 0.04914 Eigenvalues --- 0.04926 0.05102 0.06049 0.06077 0.06238 Eigenvalues --- 0.06263 0.06695 0.08291 0.09329 0.10250 Eigenvalues --- 0.10304 0.10716 0.10755 0.11531 0.15378 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.19268 0.20141 0.24846 0.24973 0.25000 Eigenvalues --- 0.25000 0.25324 0.25798 0.26325 0.28219 Eigenvalues --- 0.28275 0.28518 0.30875 0.32522 0.32593 Eigenvalues --- 0.32598 0.32599 0.32601 0.32655 0.36766 Eigenvalues --- 0.37064 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38441 0.40867 0.41889 0.54317 0.76898 Eigenvalues --- 0.84529 RFO step: Lambda=-1.25426818D-02 EMin= 2.30215631D-03 Quartic linear search produced a step of 0.52369. Iteration 1 RMS(Cart)= 0.16138322 RMS(Int)= 0.01752664 Iteration 2 RMS(Cart)= 0.07388023 RMS(Int)= 0.00222855 Iteration 3 RMS(Cart)= 0.00313345 RMS(Int)= 0.00110964 Iteration 4 RMS(Cart)= 0.00000546 RMS(Int)= 0.00110963 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95502 -0.00012 0.02027 -0.02430 -0.00387 2.95116 R2 2.92581 0.00254 0.00503 0.00785 0.01284 2.93865 R3 2.09533 0.00071 -0.00119 0.00438 0.00319 2.09851 R4 2.84631 -0.00208 -0.03345 0.02615 -0.00730 2.83901 R5 2.92600 0.00209 0.00513 0.00436 0.00953 2.93554 R6 2.09469 0.00098 -0.00153 0.00594 0.00441 2.09911 R7 2.84732 -0.00304 -0.03292 0.02080 -0.01212 2.83520 R8 2.92184 -0.00142 0.00291 -0.00886 -0.00611 2.91574 R9 2.08352 -0.00281 -0.00739 -0.00446 -0.01186 2.07166 R10 2.08626 -0.00304 -0.00591 -0.00708 -0.01299 2.07327 R11 2.08344 -0.00307 -0.00750 -0.00551 -0.01301 2.07044 R12 2.08627 -0.00276 -0.00596 -0.00578 -0.01173 2.07453 R13 2.30798 -0.01351 -0.03669 0.00965 -0.02704 2.28094 R14 2.65531 -0.01659 -0.06298 -0.00068 -0.06367 2.59165 R15 2.33785 -0.02596 -0.02104 -0.02767 -0.04871 2.28914 R16 2.57266 0.00208 0.00757 -0.00184 0.00573 2.57839 R17 2.71433 0.01004 0.00629 0.02888 0.03518 2.74950 R18 2.72636 0.00574 0.01259 0.00735 0.01995 2.74630 R19 2.05333 0.00654 0.01640 0.00824 0.02464 2.07796 R20 2.04423 0.00684 0.01164 0.01435 0.02599 2.07022 R21 2.05045 0.00583 0.01490 0.00706 0.02195 2.07241 R22 2.05196 0.00552 0.01569 0.00506 0.02075 2.07271 R23 2.05351 0.00581 0.01650 0.00535 0.02184 2.07535 R24 2.04472 0.00667 0.01189 0.01343 0.02533 2.07005 A1 1.56581 -0.00036 -0.00262 0.00088 -0.00173 1.56408 A2 1.98317 -0.00104 -0.00419 -0.02045 -0.02458 1.95859 A3 2.04436 0.00256 0.02802 -0.00136 0.02661 2.07096 A4 2.00018 0.00027 0.00475 -0.00691 -0.00248 1.99770 A5 1.97507 0.00004 -0.00850 0.02093 0.01207 1.98714 A6 1.88433 -0.00120 -0.01414 0.00588 -0.00810 1.87623 A7 1.56443 -0.00007 -0.00331 0.00442 0.00101 1.56544 A8 1.99001 -0.00103 -0.00056 -0.02167 -0.02215 1.96786 A9 2.04696 0.00339 0.02928 0.01201 0.04128 2.08824 A10 1.99466 -0.00005 0.00191 -0.00978 -0.00813 1.98653 A11 1.98697 -0.00031 -0.00224 0.00523 0.00222 1.98919 A12 1.87250 -0.00158 -0.02037 0.00792 -0.01229 1.86022 A13 1.57710 0.00022 0.00328 -0.00325 0.00010 1.57720 A14 1.98653 -0.00014 -0.00229 0.00088 -0.00145 1.98508 A15 1.99552 0.00031 0.00221 0.00261 0.00470 2.00022 A16 1.98520 -0.00042 -0.00300 0.00956 0.00658 1.99179 A17 2.00411 0.00122 0.00683 0.00092 0.00763 2.01174 A18 1.90130 -0.00094 -0.00533 -0.00877 -0.01407 1.88723 A19 1.57583 0.00021 0.00265 -0.00205 0.00061 1.57644 A20 1.98970 -0.00003 -0.00060 0.00194 0.00132 1.99103 A21 1.99354 0.00027 0.00118 0.00242 0.00357 1.99711 A22 1.98730 -0.00028 -0.00194 0.00691 0.00497 1.99228 A23 1.99925 0.00069 0.00417 -0.00207 0.00207 2.00132 A24 1.90350 -0.00067 -0.00413 -0.00583 -0.00994 1.89356 A25 2.14524 0.00871 0.02455 0.03104 0.04869 2.19394 A26 2.06650 -0.01906 -0.03216 -0.06214 -0.10120 1.96530 A27 2.06019 0.01072 0.01063 0.05849 0.06220 2.12238 A28 2.09966 0.01135 0.00068 0.06610 0.06511 2.16478 A29 2.12144 -0.02433 -0.05432 -0.07369 -0.12968 1.99176 A30 2.05787 0.01314 0.05550 0.01489 0.06872 2.12659 A31 1.98519 0.00692 -0.02101 0.06281 0.04180 2.02699 A32 2.05342 -0.00572 -0.01399 -0.01664 -0.03063 2.02279 A33 1.92424 0.00059 0.00713 -0.00350 0.00340 1.92764 A34 1.84157 -0.00727 -0.03617 -0.01745 -0.05392 1.78766 A35 1.92202 -0.00002 0.00596 -0.00715 -0.00145 1.92057 A36 1.92575 0.00257 0.00792 0.01105 0.01868 1.94443 A37 1.92106 0.00089 0.00546 0.00285 0.00809 1.92915 A38 1.92791 0.00298 0.00905 0.01348 0.02217 1.95007 A39 1.92296 -0.00019 0.00646 -0.00927 -0.00315 1.91982 A40 1.91874 -0.00061 0.00424 -0.01025 -0.00638 1.91236 A41 1.83545 -0.00805 -0.03937 -0.01988 -0.05977 1.77568 A42 1.92192 0.00144 0.00591 0.00668 0.01232 1.93424 A43 1.93235 0.00354 0.01137 0.01560 0.02648 1.95882 A44 1.93085 0.00349 0.01059 0.01578 0.02575 1.95660 D1 0.00358 0.00011 0.00178 0.00007 0.00183 0.00541 D2 -2.03112 0.00042 0.00142 0.01347 0.01493 -2.01619 D3 2.04292 0.00057 0.00444 0.01169 0.01631 2.05922 D4 2.04363 0.00000 0.00486 -0.01161 -0.00678 2.03686 D5 0.00893 0.00032 0.00449 0.00179 0.00632 0.01525 D6 -2.20021 0.00046 0.00752 0.00001 0.00770 -2.19252 D7 -2.02219 -0.00037 0.00625 -0.02416 -0.01805 -2.04025 D8 2.22629 -0.00005 0.00589 -0.01076 -0.00496 2.22134 D9 0.01714 0.00010 0.00891 -0.01254 -0.00358 0.01357 D10 -0.00358 -0.00011 -0.00178 -0.00008 -0.00187 -0.00545 D11 2.02851 -0.00033 -0.00276 0.00705 0.00431 2.03281 D12 -2.04994 -0.00105 -0.00807 0.00270 -0.00536 -2.05530 D13 -2.02833 0.00118 0.00318 0.02390 0.02702 -2.00131 D14 0.00376 0.00097 0.00220 0.03104 0.03319 0.03695 D15 2.20849 0.00024 -0.00310 0.02669 0.02352 2.23202 D16 2.08380 0.00258 0.02622 0.00380 0.03004 2.11385 D17 -2.16729 0.00236 0.02525 0.01093 0.03622 -2.13108 D18 0.03744 0.00164 0.01994 0.00658 0.02655 0.06399 D19 -2.21544 0.00287 0.02118 0.11748 0.13872 -2.07672 D20 1.09009 -0.00070 0.00051 -0.08558 -0.08478 1.00531 D21 2.28215 0.00189 0.01401 0.10421 0.11806 2.40020 D22 -0.69551 -0.00168 -0.00666 -0.09886 -0.10544 -0.80096 D23 0.04930 0.00246 0.02603 0.09306 0.11884 0.16814 D24 -2.92836 -0.00112 0.00536 -0.11001 -0.10467 -3.03302 D25 -0.00358 -0.00011 -0.00178 -0.00009 -0.00187 -0.00545 D26 -2.03324 0.00028 0.00045 -0.00935 -0.00894 -2.04218 D27 2.04936 0.00145 0.00805 -0.00009 0.00794 2.05730 D28 2.02694 -0.00131 -0.00365 -0.02422 -0.02775 1.99919 D29 -0.00272 -0.00092 -0.00141 -0.03348 -0.03482 -0.03754 D30 -2.20331 0.00025 0.00618 -0.02423 -0.01793 -2.22124 D31 -2.09607 -0.00380 -0.03237 -0.01707 -0.04941 -2.14548 D32 2.15746 -0.00341 -0.03013 -0.02633 -0.05648 2.10098 D33 -0.04312 -0.00224 -0.02253 -0.01707 -0.03960 -0.08272 D34 -3.05292 0.00125 0.01585 0.05292 0.06842 -2.98450 D35 0.18917 -0.00133 -0.00752 -0.03502 -0.04276 0.14640 D36 -1.26019 0.00290 0.02676 0.06862 0.09537 -1.16481 D37 1.98190 0.00032 0.00339 -0.01932 -0.01581 1.96610 D38 0.96476 0.00134 0.01067 0.06588 0.07672 1.04147 D39 -2.07634 -0.00124 -0.01270 -0.02206 -0.03446 -2.11080 D40 0.00362 0.00011 0.00180 0.00005 0.00186 0.00548 D41 -2.03061 0.00010 0.00159 -0.00266 -0.00107 -2.03167 D42 2.04492 0.00069 0.00544 0.00123 0.00669 2.05161 D43 2.03446 -0.00003 0.00020 0.00157 0.00179 2.03625 D44 0.00023 -0.00004 -0.00002 -0.00113 -0.00114 -0.00091 D45 -2.20743 0.00055 0.00383 0.00275 0.00662 -2.20081 D46 -2.04175 -0.00065 -0.00395 -0.00142 -0.00542 -2.04717 D47 2.20721 -0.00066 -0.00417 -0.00413 -0.00835 2.19887 D48 -0.00044 -0.00008 -0.00032 -0.00025 -0.00059 -0.00103 D49 2.70835 0.00691 0.04454 0.32513 0.36967 3.07801 D50 -0.27739 0.00353 0.02302 0.13398 0.15702 -0.12037 D51 2.78466 0.00566 0.03538 0.15342 0.18899 2.97365 D52 -0.25876 0.00316 0.01609 0.06450 0.08039 -0.17836 D53 1.07084 0.00062 0.00590 -0.00366 0.00217 1.07301 D54 -3.13305 -0.00021 -0.00200 -0.00245 -0.00452 -3.13756 D55 -1.05235 -0.00086 -0.00918 -0.00022 -0.00927 -1.06162 D56 -0.95090 -0.00073 -0.00723 -0.00316 -0.01018 -0.96109 D57 1.17037 0.00055 0.00684 -0.00755 -0.00103 1.16934 D58 -3.03383 -0.00020 -0.00123 -0.00542 -0.00654 -3.04038 Item Value Threshold Converged? Maximum Force 0.025957 0.000450 NO RMS Force 0.005256 0.000300 NO Maximum Displacement 1.076092 0.001800 NO RMS Displacement 0.227740 0.001200 NO Predicted change in Energy=-1.341291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122132 0.244217 0.003031 2 6 0 0.438627 0.196857 0.028515 3 6 0 0.477213 1.749744 0.041158 4 6 0 -1.064601 1.798214 0.007580 5 1 0 -1.540549 -0.197690 -0.925851 6 1 0 0.869728 -0.255139 -0.890031 7 1 0 0.958505 2.186415 -0.841735 8 1 0 0.940126 2.187914 0.934132 9 1 0 -1.478908 2.263480 -0.893683 10 1 0 -1.527486 2.267047 0.885696 11 6 0 -1.879658 -0.339125 1.161861 12 6 0 1.142927 -0.439882 1.190194 13 8 0 -2.661594 -1.256674 1.102035 14 8 0 2.339448 -0.384247 1.370853 15 8 0 -1.538963 0.237942 2.358427 16 8 0 0.313657 -1.091269 2.056025 17 6 0 -2.286158 -0.212198 3.522911 18 1 0 -2.131728 -1.288652 3.685824 19 1 0 -1.844462 0.381850 4.330476 20 1 0 -3.352628 0.008109 3.393333 21 6 0 0.965609 -1.902137 3.070656 22 1 0 1.641693 -2.624058 2.596548 23 1 0 1.513874 -1.251608 3.765149 24 1 0 0.109775 -2.389117 3.550602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561685 0.000000 3 C 2.196809 1.553418 0.000000 4 C 1.555068 2.196470 1.542941 0.000000 5 H 1.110485 2.232403 2.966306 2.254208 0.000000 6 H 2.239291 1.110799 2.245159 2.960337 2.411228 7 H 2.968975 2.232925 1.096278 2.228227 3.454896 8 H 2.982921 2.244093 1.097125 2.242610 3.912084 9 H 2.238037 2.966197 2.228063 1.095627 2.462152 10 H 2.243937 2.980948 2.235993 1.097796 3.058889 11 C 1.502338 2.635564 3.342782 2.562206 2.119797 12 C 2.647232 1.500324 2.560844 3.358694 3.425982 13 O 2.414628 3.588394 4.473938 3.616705 2.547648 14 O 3.774710 2.398473 3.128886 4.267224 4.512653 15 O 2.392003 3.056312 3.423485 2.861110 3.313045 16 O 2.838978 2.405344 3.486803 3.800636 3.623279 17 C 3.735348 4.450009 4.858810 4.229835 4.510834 18 H 4.114843 4.710559 5.414980 4.919042 4.775692 19 H 4.389474 4.873765 5.065526 4.615376 5.296905 20 H 4.065096 5.072597 5.379410 4.461263 4.688426 21 C 4.286702 3.733377 4.769971 5.215054 5.015779 22 H 4.753111 3.999966 5.197710 5.795108 5.331157 23 H 4.831102 4.149294 4.893965 5.483546 5.696115 24 H 4.586644 4.381838 5.438877 5.609448 5.250196 6 7 8 9 10 6 H 0.000000 7 H 2.443645 0.000000 8 H 3.049760 1.775963 0.000000 9 H 3.443770 2.439184 3.032878 0.000000 10 H 3.906567 3.028312 2.469356 1.780046 0.000000 11 C 3.431682 4.295104 3.793280 3.340571 2.644319 12 C 2.106206 3.325685 2.648020 4.304037 3.814615 13 O 4.176319 5.360804 4.986559 4.215818 3.708047 14 O 2.699693 3.662084 2.960547 5.168987 4.713588 15 O 4.073991 4.502770 3.460765 3.831793 2.507257 16 O 3.112487 4.422223 3.521953 4.813358 4.004718 17 C 5.425451 5.944015 4.782387 5.127079 3.698261 18 H 5.569142 6.490333 5.393942 5.832298 4.566050 19 H 5.918300 6.153442 4.748785 5.564710 3.939663 20 H 6.020366 6.423915 5.406197 5.193846 3.836950 21 C 4.290553 5.658897 4.614532 6.248521 5.326506 22 H 4.285318 5.952243 5.139154 6.768154 6.074012 23 H 4.804017 5.775104 4.491566 6.558758 5.470105 24 H 4.985040 6.399099 5.337098 6.627387 5.609119 11 12 13 14 15 11 C 0.000000 12 C 3.024397 0.000000 13 O 1.207021 3.892211 0.000000 14 O 4.224520 1.211361 5.083681 0.000000 15 O 1.371441 3.002790 2.252265 4.050245 0.000000 16 O 2.485132 1.364426 3.128830 2.252369 2.300098 17 C 2.399147 4.153557 2.663179 5.104623 1.454973 18 H 2.708418 4.203801 2.637754 5.115510 2.108041 19 H 3.249794 4.411475 3.711508 5.181831 2.000754 20 H 2.696234 5.026384 2.706889 6.053436 2.100770 21 C 3.765906 2.388676 4.177163 2.660969 3.370472 22 H 4.436120 2.645228 4.756216 2.646875 4.285361 23 H 4.373304 2.725234 4.952447 2.677039 3.676606 24 H 3.723761 3.230859 3.867609 3.707054 3.322808 16 17 18 19 20 16 O 0.000000 17 C 3.111842 0.000000 18 H 2.945355 1.099610 0.000000 19 H 3.464201 1.095513 1.813470 0.000000 20 H 4.054464 1.096670 1.804920 1.814520 0.000000 21 C 1.453280 3.692481 3.216875 3.834089 4.732898 22 H 2.098878 4.701407 4.148318 4.918869 5.701440 23 H 2.094597 3.947061 3.646652 3.777062 5.040632 24 H 1.989909 3.237320 2.500729 3.479297 4.214221 21 22 23 24 21 C 0.000000 22 H 1.096831 0.000000 23 H 1.098228 1.807093 0.000000 24 H 1.095422 1.819942 1.819739 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158279 1.446861 0.689491 2 6 0 -1.453751 0.595303 0.501172 3 6 0 -1.860455 1.494572 -0.698418 4 6 0 -0.585113 2.341951 -0.508368 5 1 0 -0.137762 1.969073 1.669313 6 1 0 -2.143876 0.665546 1.368736 7 1 0 -2.793582 2.047468 -0.539031 8 1 0 -1.934726 0.969119 -1.658661 9 1 0 -0.776996 3.386634 -0.239638 10 1 0 0.108547 2.322993 -1.359033 11 6 0 1.175318 0.780185 0.504878 12 6 0 -1.341282 -0.861462 0.160352 13 8 0 2.032384 0.673774 1.348094 14 8 0 -2.280383 -1.558187 -0.155967 15 8 0 1.314582 0.214763 -0.736796 16 8 0 -0.069591 -1.351999 0.222252 17 6 0 2.609529 -0.381212 -1.028127 18 1 0 2.819883 -1.203588 -0.329135 19 1 0 2.474462 -0.750272 -2.050722 20 1 0 3.395437 0.381619 -0.972246 21 6 0 0.059885 -2.795468 0.114280 22 1 0 -0.560087 -3.285608 0.874830 23 1 0 -0.232800 -3.116637 -0.894328 24 1 0 1.130458 -2.937538 0.297688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1186385 0.9964154 0.6474256 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.0711986014 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971725 0.021042 -0.021012 -0.234235 Ang= 27.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.262350025748 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9937 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 0.003055948 0.007816874 -0.000204905 2 6 -0.009540403 -0.000497997 0.001871387 3 6 -0.000065126 -0.001015087 -0.001525559 4 6 0.001142637 -0.001253903 -0.002610377 5 1 0.000256287 0.000569420 -0.001195920 6 1 -0.001100768 0.000374917 -0.002071507 7 1 0.001514032 0.000330652 0.000322343 8 1 -0.000160683 0.000263667 0.000254596 9 1 -0.001198553 0.000270449 0.000234416 10 1 0.000107317 -0.000014836 0.000237193 11 6 0.007452985 -0.010146837 0.001840304 12 6 0.009250754 0.007476454 -0.000415985 13 8 -0.008782474 -0.002292382 -0.000919790 14 8 0.002392760 -0.002887788 0.001317131 15 8 -0.008313226 0.008600339 0.003160158 16 8 0.002682550 -0.007564472 -0.002520330 17 6 -0.000385858 -0.001183801 0.002607582 18 1 0.000186832 0.002535016 -0.002301043 19 1 0.000228392 0.000058027 -0.000580569 20 1 0.001762303 -0.000307744 -0.000913602 21 6 0.000553424 -0.000703481 0.003828496 22 1 -0.000889989 0.001020064 0.000613137 23 1 -0.000804722 -0.000787472 -0.001566016 24 1 0.000655580 -0.000660079 0.000538858 ------------------------------------------------------------------- Cartesian Forces: Max 0.010146837 RMS 0.003463197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009630092 RMS 0.002986483 Search for a local minimum. Step number 3 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.01D-02 DEPred=-1.34D-02 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 8.4853D-01 1.8760D+00 Trust test= 7.56D-01 RLast= 6.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00231 0.00237 0.00439 0.00719 Eigenvalues --- 0.01188 0.01295 0.01296 0.02122 0.02368 Eigenvalues --- 0.02458 0.03179 0.03864 0.04516 0.04932 Eigenvalues --- 0.04937 0.05086 0.05517 0.06091 0.06177 Eigenvalues --- 0.06197 0.06462 0.08271 0.09454 0.10267 Eigenvalues --- 0.10343 0.10481 0.10993 0.11076 0.15620 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16286 Eigenvalues --- 0.19282 0.21362 0.24976 0.25000 0.25000 Eigenvalues --- 0.25098 0.25726 0.25883 0.26760 0.28224 Eigenvalues --- 0.28499 0.29256 0.30840 0.32521 0.32593 Eigenvalues --- 0.32598 0.32600 0.32602 0.32682 0.36909 Eigenvalues --- 0.37058 0.37230 0.37230 0.37230 0.37248 Eigenvalues --- 0.39342 0.40865 0.41883 0.54333 0.76959 Eigenvalues --- 0.84957 RFO step: Lambda=-1.62631537D-02 EMin= 2.18949413D-03 Quartic linear search produced a step of -0.09278. Iteration 1 RMS(Cart)= 0.24908853 RMS(Int)= 0.02079317 Iteration 2 RMS(Cart)= 0.06932659 RMS(Int)= 0.00277001 Iteration 3 RMS(Cart)= 0.00250442 RMS(Int)= 0.00223296 Iteration 4 RMS(Cart)= 0.00001146 RMS(Int)= 0.00223295 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00223295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95116 0.00561 0.00036 0.00748 0.00843 2.95959 R2 2.93865 -0.00177 -0.00119 0.00741 0.00585 2.94450 R3 2.09851 0.00068 -0.00030 0.00481 0.00451 2.10302 R4 2.83901 0.00725 0.00068 0.01772 0.01840 2.85741 R5 2.93554 0.00035 -0.00088 0.00812 0.00760 2.94313 R6 2.09911 0.00113 -0.00041 0.00712 0.00671 2.10582 R7 2.83520 0.00963 0.00112 0.01986 0.02099 2.85619 R8 2.91574 -0.00097 0.00057 -0.00640 -0.00644 2.90930 R9 2.07166 0.00054 0.00110 -0.00882 -0.00772 2.06395 R10 2.07327 0.00024 0.00121 -0.01079 -0.00959 2.06368 R11 2.07044 0.00038 0.00121 -0.01028 -0.00908 2.06136 R12 2.07453 0.00014 0.00109 -0.00987 -0.00878 2.06575 R13 2.28094 0.00748 0.00251 -0.01302 -0.01051 2.27043 R14 2.59165 0.00418 0.00591 -0.04219 -0.03628 2.55536 R15 2.28914 0.00243 0.00452 -0.04117 -0.03665 2.25249 R16 2.57839 0.00338 -0.00053 0.00955 0.00902 2.58741 R17 2.74950 -0.00221 -0.00326 0.02792 0.02466 2.77416 R18 2.74630 0.00280 -0.00185 0.02271 0.02086 2.76716 R19 2.07796 -0.00280 -0.00229 0.01493 0.01264 2.09060 R20 2.07022 -0.00030 -0.00241 0.02224 0.01983 2.09005 R21 2.07241 -0.00167 -0.00204 0.01506 0.01302 2.08543 R22 2.07271 -0.00149 -0.00192 0.01422 0.01230 2.08501 R23 2.07535 -0.00186 -0.00203 0.01433 0.01231 2.08766 R24 2.07005 0.00002 -0.00235 0.02229 0.01994 2.08999 A1 1.56408 0.00023 0.00016 -0.00107 -0.00069 1.56339 A2 1.95859 -0.00295 0.00228 -0.04632 -0.04428 1.91431 A3 2.07096 0.00689 -0.00247 0.08446 0.08219 2.15315 A4 1.99770 0.00052 0.00023 -0.00856 -0.00899 1.98871 A5 1.98714 -0.00349 -0.00112 -0.01198 -0.01432 1.97282 A6 1.87623 -0.00097 0.00075 -0.01437 -0.01314 1.86309 A7 1.56544 -0.00247 -0.00009 -0.00375 -0.00471 1.56073 A8 1.96786 -0.00135 0.00206 -0.03350 -0.03161 1.93625 A9 2.08824 0.00828 -0.00383 0.10321 0.09903 2.18727 A10 1.98653 0.00045 0.00075 -0.03186 -0.03173 1.95480 A11 1.98919 -0.00027 -0.00021 0.01013 0.00707 1.99626 A12 1.86022 -0.00406 0.00114 -0.04004 -0.03828 1.82194 A13 1.57720 0.00176 -0.00001 0.00340 0.00377 1.58097 A14 1.98508 -0.00056 0.00013 -0.00732 -0.00734 1.97774 A15 2.00022 -0.00051 -0.00044 0.00850 0.00780 2.00802 A16 1.99179 -0.00257 -0.00061 -0.00371 -0.00427 1.98751 A17 2.01174 0.00195 -0.00071 0.01823 0.01715 2.02889 A18 1.88723 0.00004 0.00131 -0.01527 -0.01382 1.87340 A19 1.57644 0.00048 -0.00006 0.00118 0.00088 1.57732 A20 1.99103 -0.00001 -0.00012 0.00439 0.00433 1.99536 A21 1.99711 -0.00039 -0.00033 -0.00238 -0.00266 1.99445 A22 1.99228 -0.00180 -0.00046 0.00670 0.00639 1.99867 A23 2.00132 0.00190 -0.00019 0.00318 0.00296 2.00428 A24 1.89356 -0.00012 0.00092 -0.01031 -0.00943 1.88412 A25 2.19394 0.00096 -0.00452 0.04673 0.02836 2.22230 A26 1.96530 -0.00115 0.00939 -0.09152 -0.09610 1.86920 A27 2.12238 0.00065 -0.00577 0.06010 0.04000 2.16238 A28 2.16478 0.00066 -0.00604 0.06120 0.05347 2.21824 A29 1.99176 0.00422 0.01203 -0.10076 -0.09037 1.90140 A30 2.12659 -0.00484 -0.00638 0.04050 0.03252 2.15911 A31 2.02699 0.00013 -0.00388 0.04154 0.03766 2.06466 A32 2.02279 0.00265 0.00284 -0.01818 -0.01534 2.00745 A33 1.92764 -0.00278 -0.00032 -0.01186 -0.01235 1.91529 A34 1.78766 0.00011 0.00500 -0.04311 -0.03834 1.74932 A35 1.92057 -0.00116 0.00013 -0.00814 -0.00816 1.91241 A36 1.94443 0.00148 -0.00173 0.02387 0.02184 1.96627 A37 1.92915 0.00097 -0.00075 0.00917 0.00828 1.93743 A38 1.95007 0.00118 -0.00206 0.02592 0.02364 1.97372 A39 1.91982 -0.00031 0.00029 -0.00564 -0.00545 1.91437 A40 1.91236 -0.00094 0.00059 -0.01124 -0.01076 1.90160 A41 1.77568 0.00196 0.00555 -0.03967 -0.03428 1.74140 A42 1.93424 -0.00011 -0.00114 0.00835 0.00711 1.94135 A43 1.95882 -0.00046 -0.00246 0.02074 0.01813 1.97695 A44 1.95660 -0.00004 -0.00239 0.02250 0.01991 1.97651 D1 0.00541 0.00028 -0.00017 0.02243 0.02222 0.02764 D2 -2.01619 0.00120 -0.00139 0.06587 0.06446 -1.95173 D3 2.05922 0.00081 -0.00151 0.06224 0.06137 2.12059 D4 2.03686 0.00038 0.00063 0.00351 0.00430 2.04115 D5 0.01525 0.00130 -0.00059 0.04695 0.04654 0.06179 D6 -2.19252 0.00091 -0.00071 0.04332 0.04344 -2.14907 D7 -2.04025 0.00236 0.00167 0.01403 0.01499 -2.02526 D8 2.22134 0.00327 0.00046 0.05748 0.05723 2.27856 D9 0.01357 0.00288 0.00033 0.05384 0.05413 0.06770 D10 -0.00545 -0.00029 0.00017 -0.02261 -0.02251 -0.02796 D11 2.03281 -0.00207 -0.00040 -0.01349 -0.01387 2.01894 D12 -2.05530 -0.00258 0.00050 -0.02621 -0.02564 -2.08094 D13 -2.00131 0.00278 -0.00251 0.03133 0.02868 -1.97263 D14 0.03695 0.00101 -0.00308 0.04045 0.03732 0.07427 D15 2.23202 0.00049 -0.00218 0.02773 0.02555 2.25757 D16 2.11385 0.00666 -0.00279 0.06867 0.06565 2.17950 D17 -2.13108 0.00489 -0.00336 0.07778 0.07429 -2.05679 D18 0.06399 0.00437 -0.00246 0.06506 0.06252 0.12651 D19 -2.07672 -0.00120 -0.01287 -0.00167 -0.01359 -2.09030 D20 1.00531 0.00746 0.00787 0.29155 0.29839 1.30370 D21 2.40020 -0.00320 -0.01095 -0.04177 -0.05189 2.34831 D22 -0.80096 0.00546 0.00978 0.25145 0.26009 -0.54087 D23 0.16814 -0.00051 -0.01103 -0.00997 -0.01981 0.14833 D24 -3.03302 0.00816 0.00971 0.28325 0.29217 -2.74085 D25 -0.00545 -0.00029 0.00017 -0.02263 -0.02252 -0.02797 D26 -2.04218 0.00184 0.00083 -0.01850 -0.01794 -2.06012 D27 2.05730 0.00270 -0.00074 0.00187 0.00099 2.05829 D28 1.99919 -0.00289 0.00257 -0.06799 -0.06505 1.93413 D29 -0.03754 -0.00076 0.00323 -0.06386 -0.06048 -0.09802 D30 -2.22124 0.00010 0.00166 -0.04349 -0.04155 -2.26279 D31 -2.14548 -0.00827 0.00458 -0.14003 -0.13513 -2.28060 D32 2.10098 -0.00614 0.00524 -0.13590 -0.13055 1.97043 D33 -0.08272 -0.00528 0.00367 -0.11553 -0.11162 -0.19434 D34 -2.98450 -0.00018 -0.00635 0.03039 0.02289 -2.96162 D35 0.14640 0.00396 0.00397 0.12917 0.13236 0.27877 D36 -1.16481 0.00142 -0.00885 0.09490 0.08661 -1.07820 D37 1.96610 0.00556 0.00147 0.19368 0.19609 2.16218 D38 1.04147 -0.00132 -0.00712 0.02970 0.02261 1.06408 D39 -2.11080 0.00282 0.00320 0.12848 0.13208 -1.97872 D40 0.00548 0.00030 -0.00017 0.02273 0.02264 0.02811 D41 -2.03167 0.00048 0.00010 0.01566 0.01581 -2.01586 D42 2.05161 0.00057 -0.00062 0.02143 0.02081 2.07242 D43 2.03625 -0.00003 -0.00017 0.01539 0.01534 2.05159 D44 -0.00091 0.00016 0.00011 0.00833 0.00852 0.00761 D45 -2.20081 0.00025 -0.00061 0.01409 0.01352 -2.18729 D46 -2.04717 -0.00056 0.00050 0.00663 0.00708 -2.04008 D47 2.19887 -0.00038 0.00077 -0.00044 0.00026 2.19913 D48 -0.00103 -0.00029 0.00005 0.00533 0.00526 0.00422 D49 3.07801 -0.00332 -0.03430 0.00693 -0.02702 3.05099 D50 -0.12037 0.00496 -0.01457 0.28627 0.27136 0.15098 D51 2.97365 -0.00022 -0.01754 0.07803 0.06123 3.03488 D52 -0.17836 0.00386 -0.00746 0.17456 0.16636 -0.01200 D53 1.07301 -0.00082 -0.00020 -0.00754 -0.00789 1.06512 D54 -3.13756 -0.00030 0.00042 -0.00879 -0.00831 3.13731 D55 -1.06162 0.00059 0.00086 -0.00571 -0.00476 -1.06638 D56 -0.96109 0.00040 0.00094 -0.00393 -0.00293 -0.96402 D57 1.16934 -0.00054 0.00010 -0.00451 -0.00452 1.16482 D58 -3.04038 0.00003 0.00061 -0.00422 -0.00357 -3.04394 Item Value Threshold Converged? Maximum Force 0.009630 0.000450 NO RMS Force 0.002986 0.000300 NO Maximum Displacement 1.231310 0.001800 NO RMS Displacement 0.308226 0.001200 NO Predicted change in Energy=-1.302144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104682 0.164580 0.133354 2 6 0 0.461444 0.162129 0.125797 3 6 0 0.448404 1.718947 0.167781 4 6 0 -1.090714 1.722681 0.132174 5 1 0 -1.484756 -0.284412 -0.811333 6 1 0 0.854414 -0.226123 -0.841993 7 1 0 0.911971 2.178910 -0.707677 8 1 0 0.912104 2.161578 1.051885 9 1 0 -1.521676 2.175220 -0.761906 10 1 0 -1.569063 2.177029 1.003795 11 6 0 -1.931819 -0.418822 1.256680 12 6 0 1.339350 -0.482856 1.173506 13 8 0 -2.730389 -1.313585 1.184648 14 8 0 2.519005 -0.363431 1.295700 15 8 0 -1.859212 0.445456 2.294133 16 8 0 0.582654 -1.350598 1.914545 17 6 0 -2.674169 0.173750 3.484558 18 1 0 -2.379955 -0.797491 3.925043 19 1 0 -2.388042 1.033431 4.118855 20 1 0 -3.742858 0.175808 3.209330 21 6 0 1.332020 -2.155575 2.881338 22 1 0 2.138846 -2.702046 2.363884 23 1 0 1.737772 -1.490186 3.664329 24 1 0 0.521668 -2.814403 3.245280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566147 0.000000 3 C 2.197571 1.557438 0.000000 4 C 1.558164 2.201036 1.539535 0.000000 5 H 1.112872 2.205745 2.951139 2.252531 0.000000 6 H 2.223063 1.114353 2.228852 2.920678 2.340098 7 H 2.971826 2.228241 1.092193 2.219063 3.438459 8 H 2.983140 2.249116 1.092052 2.247171 3.898638 9 H 2.240100 2.961979 2.225695 1.090825 2.460406 10 H 2.241265 2.992267 2.231352 1.093148 3.059491 11 C 1.512076 2.710002 3.379529 2.560860 2.120050 12 C 2.733932 1.511429 2.579380 3.442961 3.457534 13 O 2.435798 3.672424 4.509434 3.607651 2.568022 14 O 3.841998 2.424549 3.145772 4.328479 4.525034 15 O 2.305899 3.188636 3.386479 2.626016 3.211984 16 O 2.883662 2.345774 3.534305 3.927092 3.583483 17 C 3.700533 4.594941 4.810313 4.018084 4.480993 18 H 4.114464 4.840320 5.333770 4.732786 4.847462 19 H 4.276229 4.982294 4.911858 4.248735 5.182604 20 H 4.052373 5.213878 5.403608 4.346903 4.634281 21 C 4.344197 3.704411 4.812077 5.335580 5.007125 22 H 4.869629 4.003275 5.217819 5.915133 5.390496 23 H 4.825514 4.108572 4.918013 5.549682 5.645364 24 H 4.604719 4.312139 5.479747 5.733789 5.184853 6 7 8 9 10 6 H 0.000000 7 H 2.409468 0.000000 8 H 3.048149 1.759647 0.000000 9 H 3.379152 2.434254 3.035343 0.000000 10 H 3.880117 3.014078 2.481680 1.766337 0.000000 11 C 3.493516 4.323662 3.845555 3.312395 2.633246 12 C 2.088853 3.287324 2.681485 4.358515 3.944953 13 O 4.259185 5.389360 5.036083 4.173946 3.683174 14 O 2.712829 3.613803 3.002873 5.196691 4.821975 15 O 4.201198 4.437925 3.488329 3.527802 2.178877 16 O 2.989447 4.409299 3.631542 4.901325 4.231253 17 C 5.597307 5.869915 4.767674 4.833899 3.374696 18 H 5.788976 6.415437 5.277194 5.616151 4.247235 19 H 6.058878 5.957987 4.644349 5.086855 3.417915 20 H 6.140820 6.404903 5.501501 4.970112 3.687093 21 C 4.220673 5.643157 4.707550 6.338185 5.541922 22 H 4.249424 5.896052 5.184696 6.852569 6.277244 23 H 4.762889 5.767031 4.565301 6.606872 5.609106 24 H 4.849300 6.380546 5.451954 6.717821 5.857456 11 12 13 14 15 11 C 0.000000 12 C 3.272853 0.000000 13 O 1.201459 4.153674 0.000000 14 O 4.451339 1.191964 5.335846 0.000000 15 O 1.352241 3.514024 2.254802 4.562888 0.000000 16 O 2.761081 1.369198 3.392694 2.259850 3.054931 17 C 2.421913 4.677652 2.739510 5.661159 1.468024 18 H 2.732101 4.637153 2.810502 5.576887 2.115647 19 H 3.241793 4.986749 3.772964 5.830998 1.988715 20 H 2.728789 5.514277 2.709746 6.569907 2.111497 21 C 4.038374 2.390550 4.482283 2.671134 4.158621 22 H 4.796804 2.642158 5.198833 2.598972 5.088821 23 H 4.517798 2.716184 5.113166 2.736842 4.308415 24 H 3.963954 3.224432 4.132133 3.714496 4.147281 16 17 18 19 20 16 O 0.000000 17 C 3.923707 0.000000 18 H 3.622856 1.106299 0.000000 19 H 4.400865 1.106007 1.841169 0.000000 20 H 4.766176 1.103562 1.821279 1.843441 0.000000 21 C 1.464317 4.673241 4.088089 5.053718 5.594400 22 H 2.109514 5.717624 5.146272 6.125882 6.602368 23 H 2.101316 4.718711 4.183716 4.857735 5.746291 24 H 1.979217 4.381744 3.598531 4.902588 5.208534 21 22 23 24 21 C 0.000000 22 H 1.103339 0.000000 23 H 1.104741 1.822257 0.000000 24 H 1.105974 1.845196 1.846094 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607780 1.088055 0.805062 2 6 0 -0.919963 1.186469 0.474710 3 6 0 -0.597143 2.233797 -0.631864 4 6 0 0.899902 2.168929 -0.278567 5 1 0 0.788828 1.433096 1.847488 6 1 0 -1.482928 1.636920 1.324384 7 1 0 -1.052511 3.209647 -0.449540 8 1 0 -0.867439 1.932950 -1.646265 9 1 0 1.312947 3.098943 0.114326 10 1 0 1.548749 1.828218 -1.089668 11 6 0 1.419845 -0.173430 0.616430 12 6 0 -1.789940 0.039760 0.013609 13 8 0 2.014817 -0.789670 1.458903 14 8 0 -2.903169 0.105965 -0.407244 15 8 0 1.629941 -0.316097 -0.711749 16 8 0 -1.143325 -1.139635 0.269772 17 6 0 2.498514 -1.409185 -1.165435 18 1 0 2.068310 -2.380708 -0.857271 19 1 0 2.456384 -1.252356 -2.259456 20 1 0 3.511032 -1.274545 -0.747669 21 6 0 -1.928100 -2.346771 0.002982 22 1 0 -2.877226 -2.304570 0.563996 23 1 0 -2.109028 -2.424158 -1.084092 24 1 0 -1.228597 -3.113669 0.384744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1690903 0.8147457 0.5928842 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2087176164 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953796 -0.051114 0.026425 0.294895 Ang= -34.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.260342366038 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9937 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 0.009698531 -0.001612045 -0.004072351 2 6 -0.001656767 0.006250073 0.001316435 3 6 0.000524491 -0.004098812 -0.003128090 4 6 0.003188946 -0.003562549 -0.002365228 5 1 -0.000810938 0.000386916 -0.000528477 6 1 -0.001992968 -0.000657188 -0.002223881 7 1 0.002621545 0.001653473 -0.001967439 8 1 -0.000710296 0.000329568 0.002864140 9 1 -0.001664135 0.000637583 -0.002204104 10 1 -0.000936586 0.002220737 0.002637556 11 6 0.001793813 0.009849100 -0.017129245 12 6 -0.035701098 0.000346283 -0.011547931 13 8 -0.002759273 -0.013540317 0.003327451 14 8 0.025315289 0.003377684 0.005722898 15 8 -0.004973334 0.002542363 0.028157974 16 8 0.009106539 -0.005596767 0.007324078 17 6 0.004622121 0.001125033 -0.003248724 18 1 -0.001436937 0.006483781 -0.003359595 19 1 -0.003398900 -0.005367385 -0.001093252 20 1 0.005891928 0.000155948 0.000995167 21 6 -0.006723146 0.000454647 0.000392752 22 1 -0.004206986 0.002174404 0.002988968 23 1 -0.002358996 -0.004417780 -0.003919222 24 1 0.006567156 0.000865250 0.001060121 ------------------------------------------------------------------- Cartesian Forces: Max 0.035701098 RMS 0.007705109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025978952 RMS 0.004727460 Search for a local minimum. Step number 4 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 2.01D-03 DEPred=-1.30D-02 R=-1.54D-01 Trust test=-1.54D-01 RLast= 7.68D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61019. Iteration 1 RMS(Cart)= 0.19003316 RMS(Int)= 0.00794560 Iteration 2 RMS(Cart)= 0.01229268 RMS(Int)= 0.00056516 Iteration 3 RMS(Cart)= 0.00009565 RMS(Int)= 0.00056114 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95959 -0.00993 -0.00514 0.00000 -0.00529 2.95430 R2 2.94450 0.00010 -0.00357 0.00000 -0.00348 2.94102 R3 2.10302 0.00057 -0.00275 0.00000 -0.00275 2.10027 R4 2.85741 0.00534 -0.01123 0.00000 -0.01123 2.84618 R5 2.94313 -0.00298 -0.00463 0.00000 -0.00472 2.93841 R6 2.10582 0.00146 -0.00410 0.00000 -0.00410 2.10172 R7 2.85619 -0.00205 -0.01281 0.00000 -0.01281 2.84338 R8 2.90930 0.00073 0.00393 0.00000 0.00407 2.91337 R9 2.06395 0.00339 0.00471 0.00000 0.00471 2.06866 R10 2.06368 0.00215 0.00585 0.00000 0.00585 2.06953 R11 2.06136 0.00273 0.00554 0.00000 0.00554 2.06690 R12 2.06575 0.00344 0.00536 0.00000 0.00536 2.07111 R13 2.27043 0.01172 0.00641 0.00000 0.00641 2.27684 R14 2.55536 0.01965 0.02214 0.00000 0.02214 2.57750 R15 2.25249 0.02598 0.02237 0.00000 0.02237 2.27485 R16 2.58741 0.00706 -0.00550 0.00000 -0.00550 2.58191 R17 2.77416 -0.00903 -0.01505 0.00000 -0.01505 2.75911 R18 2.76716 -0.00259 -0.01273 0.00000 -0.01273 2.75443 R19 2.09060 -0.00741 -0.00771 0.00000 -0.00771 2.08289 R20 2.09005 -0.00568 -0.01210 0.00000 -0.01210 2.07795 R21 2.08543 -0.00595 -0.00795 0.00000 -0.00795 2.07748 R22 2.08501 -0.00556 -0.00750 0.00000 -0.00750 2.07750 R23 2.08766 -0.00631 -0.00751 0.00000 -0.00751 2.08015 R24 2.08999 -0.00498 -0.01217 0.00000 -0.01217 2.07782 A1 1.56339 0.00022 0.00042 0.00000 0.00037 1.56376 A2 1.91431 0.00169 0.02702 0.00000 0.02708 1.94139 A3 2.15315 -0.00566 -0.05015 0.00000 -0.05020 2.10295 A4 1.98871 -0.00161 0.00548 0.00000 0.00565 1.99436 A5 1.97282 0.00459 0.00874 0.00000 0.00904 1.98185 A6 1.86309 0.00060 0.00802 0.00000 0.00790 1.87099 A7 1.56073 0.00339 0.00287 0.00000 0.00308 1.56381 A8 1.93625 0.00010 0.01929 0.00000 0.01934 1.95559 A9 2.18727 -0.00645 -0.06043 0.00000 -0.06035 2.12691 A10 1.95480 -0.00218 0.01936 0.00000 0.01952 1.97432 A11 1.99626 0.00116 -0.00432 0.00000 -0.00363 1.99263 A12 1.82194 0.00354 0.02336 0.00000 0.02321 1.84515 A13 1.58097 -0.00237 -0.00230 0.00000 -0.00239 1.57858 A14 1.97774 0.00060 0.00448 0.00000 0.00451 1.98226 A15 2.00802 0.00082 -0.00476 0.00000 -0.00469 2.00333 A16 1.98751 0.00264 0.00261 0.00000 0.00259 1.99011 A17 2.02889 -0.00139 -0.01047 0.00000 -0.01038 2.01851 A18 1.87340 -0.00035 0.00843 0.00000 0.00840 1.88180 A19 1.57732 -0.00125 -0.00054 0.00000 -0.00048 1.57684 A20 1.99536 0.00014 -0.00264 0.00000 -0.00266 1.99270 A21 1.99445 0.00073 0.00162 0.00000 0.00161 1.99606 A22 1.99867 0.00230 -0.00390 0.00000 -0.00393 1.99473 A23 2.00428 -0.00160 -0.00181 0.00000 -0.00180 2.00248 A24 1.88412 -0.00034 0.00576 0.00000 0.00577 1.88989 A25 2.22230 -0.00425 -0.01731 0.00000 -0.01376 2.20854 A26 1.86920 0.01575 0.05864 0.00000 0.06219 1.93139 A27 2.16238 -0.00937 -0.02441 0.00000 -0.02085 2.14153 A28 2.21824 -0.00047 -0.03262 0.00000 -0.03219 2.18606 A29 1.90140 0.00554 0.05514 0.00000 0.05557 1.95697 A30 2.15911 -0.00489 -0.01984 0.00000 -0.01941 2.13970 A31 2.06466 -0.00440 -0.02298 0.00000 -0.02298 2.04168 A32 2.00745 0.00973 0.00936 0.00000 0.00936 2.01681 A33 1.91529 -0.00167 0.00753 0.00000 0.00758 1.92287 A34 1.74932 0.00541 0.02339 0.00000 0.02345 1.77277 A35 1.91241 -0.00142 0.00498 0.00000 0.00502 1.91743 A36 1.96627 -0.00103 -0.01333 0.00000 -0.01325 1.95302 A37 1.93743 0.00016 -0.00505 0.00000 -0.00502 1.93242 A38 1.97372 -0.00113 -0.01443 0.00000 -0.01437 1.95935 A39 1.91437 -0.00030 0.00332 0.00000 0.00335 1.91772 A40 1.90160 0.00016 0.00657 0.00000 0.00660 1.90820 A41 1.74140 0.00715 0.02092 0.00000 0.02096 1.76236 A42 1.94135 -0.00095 -0.00434 0.00000 -0.00431 1.93704 A43 1.97695 -0.00262 -0.01106 0.00000 -0.01102 1.96594 A44 1.97651 -0.00250 -0.01215 0.00000 -0.01209 1.96442 D1 0.02764 0.00018 -0.01356 0.00000 -0.01355 0.01409 D2 -1.95173 0.00112 -0.03934 0.00000 -0.03933 -1.99106 D3 2.12059 0.00187 -0.03745 0.00000 -0.03762 2.08297 D4 2.04115 -0.00119 -0.00262 0.00000 -0.00265 2.03850 D5 0.06179 -0.00025 -0.02840 0.00000 -0.02844 0.03336 D6 -2.14907 0.00050 -0.02651 0.00000 -0.02672 -2.17580 D7 -2.02526 -0.00378 -0.00914 0.00000 -0.00896 -2.03422 D8 2.27856 -0.00284 -0.03492 0.00000 -0.03474 2.24382 D9 0.06770 -0.00209 -0.03303 0.00000 -0.03303 0.03467 D10 -0.02796 -0.00015 0.01373 0.00000 0.01375 -0.01421 D11 2.01894 0.00183 0.00846 0.00000 0.00846 2.02740 D12 -2.08094 0.00211 0.01564 0.00000 0.01563 -2.06531 D13 -1.97263 -0.00185 -0.01750 0.00000 -0.01747 -1.99010 D14 0.07427 0.00013 -0.02277 0.00000 -0.02276 0.05151 D15 2.25757 0.00041 -0.01559 0.00000 -0.01559 2.24197 D16 2.17950 -0.00502 -0.04006 0.00000 -0.04001 2.13949 D17 -2.05679 -0.00305 -0.04533 0.00000 -0.04530 -2.10209 D18 0.12651 -0.00277 -0.03815 0.00000 -0.03813 0.08838 D19 -2.09030 0.00495 0.00829 0.00000 0.00821 -2.08210 D20 1.30370 -0.00319 -0.18208 0.00000 -0.18199 1.12171 D21 2.34831 0.00452 0.03166 0.00000 0.03162 2.37994 D22 -0.54087 -0.00362 -0.15870 0.00000 -0.15858 -0.69944 D23 0.14833 0.00301 0.01209 0.00000 0.01196 0.16028 D24 -2.74085 -0.00513 -0.17828 0.00000 -0.17824 -2.91909 D25 -0.02797 -0.00018 0.01374 0.00000 0.01375 -0.01422 D26 -2.06012 -0.00210 0.01095 0.00000 0.01101 -2.04911 D27 2.05829 -0.00282 -0.00060 0.00000 -0.00057 2.05772 D28 1.93413 0.00107 0.03970 0.00000 0.03961 1.97375 D29 -0.09802 -0.00085 0.03690 0.00000 0.03687 -0.06115 D30 -2.26279 -0.00158 0.02535 0.00000 0.02529 -2.23750 D31 -2.28060 0.00490 0.08245 0.00000 0.08238 -2.19822 D32 1.97043 0.00298 0.07966 0.00000 0.07964 2.05007 D33 -0.19434 0.00226 0.06811 0.00000 0.06806 -0.12628 D34 -2.96162 0.00061 -0.01397 0.00000 -0.01368 -2.97529 D35 0.27877 -0.00124 -0.08077 0.00000 -0.08058 0.19819 D36 -1.07820 0.00189 -0.05285 0.00000 -0.05298 -1.13119 D37 2.16218 0.00004 -0.11965 0.00000 -0.11989 2.04229 D38 1.06408 0.00235 -0.01379 0.00000 -0.01379 1.05029 D39 -1.97872 0.00051 -0.08059 0.00000 -0.08070 -2.05942 D40 0.02811 0.00008 -0.01381 0.00000 -0.01383 0.01428 D41 -2.01586 0.00002 -0.00965 0.00000 -0.00966 -2.02552 D42 2.07242 -0.00013 -0.01270 0.00000 -0.01270 2.05972 D43 2.05159 0.00017 -0.00936 0.00000 -0.00939 2.04220 D44 0.00761 0.00011 -0.00520 0.00000 -0.00522 0.00239 D45 -2.18729 -0.00004 -0.00825 0.00000 -0.00826 -2.19555 D46 -2.04008 0.00087 -0.00432 0.00000 -0.00431 -2.04439 D47 2.19913 0.00080 -0.00016 0.00000 -0.00014 2.19899 D48 0.00422 0.00065 -0.00321 0.00000 -0.00318 0.00104 D49 3.05099 0.00486 0.01649 0.00000 0.01655 3.06754 D50 0.15098 -0.00368 -0.16558 0.00000 -0.16564 -0.01466 D51 3.03488 0.00194 -0.03736 0.00000 -0.03754 2.99735 D52 -0.01200 -0.00010 -0.10151 0.00000 -0.10134 -0.11334 D53 1.06512 -0.00080 0.00481 0.00000 0.00485 1.06997 D54 3.13731 0.00010 0.00507 0.00000 0.00506 -3.14082 D55 -1.06638 0.00099 0.00291 0.00000 0.00288 -1.06350 D56 -0.96402 0.00061 0.00179 0.00000 0.00177 -0.96225 D57 1.16482 -0.00064 0.00276 0.00000 0.00279 1.16761 D58 -3.04394 0.00008 0.00218 0.00000 0.00217 -3.04178 Item Value Threshold Converged? Maximum Force 0.025979 0.000450 NO RMS Force 0.004727 0.000300 NO Maximum Displacement 0.745443 0.001800 NO RMS Displacement 0.190674 0.001200 NO Predicted change in Energy=-1.034317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114612 0.215459 0.046045 2 6 0 0.448369 0.185548 0.061934 3 6 0 0.466998 1.740173 0.087066 4 6 0 -1.073921 1.771244 0.049501 5 1 0 -1.516210 -0.228919 -0.890167 6 1 0 0.867311 -0.241113 -0.875830 7 1 0 0.943326 2.186577 -0.791666 8 1 0 0.928475 2.179390 0.977839 9 1 0 -1.492853 2.232244 -0.849540 10 1 0 -1.544711 2.233927 0.924409 11 6 0 -1.901796 -0.368518 1.189615 12 6 0 1.219143 -0.457987 1.182537 13 8 0 -2.690871 -1.276898 1.127356 14 8 0 2.409508 -0.377599 1.342861 15 8 0 -1.666874 0.325961 2.339784 16 8 0 0.414234 -1.196947 2.002779 17 6 0 -2.435279 -0.064805 3.518186 18 1 0 -2.216090 -1.111550 3.784952 19 1 0 -2.055155 0.638960 4.272740 20 1 0 -3.509121 0.070830 3.325703 21 6 0 1.104949 -2.003948 3.000881 22 1 0 1.837655 -2.659837 2.509391 23 1 0 1.595879 -1.340770 3.729488 24 1 0 0.263963 -2.561430 3.437841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563348 0.000000 3 C 2.197254 1.554939 0.000000 4 C 1.556322 2.198171 1.541690 0.000000 5 H 1.111415 2.222128 2.960645 2.253719 0.000000 6 H 2.233010 1.112185 2.238954 2.945200 2.383596 7 H 2.970215 2.231084 1.094686 2.224714 3.448716 8 H 2.983198 2.246060 1.095148 2.244545 3.907157 9 H 2.238875 2.964472 2.227191 1.093755 2.461608 10 H 2.242927 2.985312 2.234257 1.095984 3.059265 11 C 1.506134 2.664944 3.357585 2.561996 2.119825 12 C 2.681708 1.504653 2.568596 3.392844 3.439583 13 O 2.425068 3.623355 4.489661 3.614896 2.559002 14 O 3.801693 2.409144 3.136132 4.292387 4.518825 15 O 2.361873 3.111682 3.410006 2.772333 3.280727 16 O 2.856758 2.383135 3.507051 3.852279 3.610100 17 C 3.725382 4.508190 4.842906 4.154052 4.506129 18 H 4.117479 4.758431 5.385689 4.854755 4.808909 19 H 4.350738 4.919766 5.009370 4.481142 5.263010 20 H 4.063342 5.130992 5.393050 4.422115 4.672804 21 C 4.310832 3.723224 4.787039 5.264048 5.016120 22 H 4.801175 4.002047 5.206385 5.844897 5.358617 23 H 4.830773 4.134897 4.902430 5.509517 5.680011 24 H 4.595200 4.356219 5.456437 5.660641 5.228889 6 7 8 9 10 6 H 0.000000 7 H 2.430338 0.000000 8 H 3.049371 1.769582 0.000000 9 H 3.418854 2.437295 3.033964 0.000000 10 H 3.896734 3.022827 2.474364 1.774708 0.000000 11 C 3.456913 4.306821 3.814068 3.330068 2.640183 12 C 2.099451 3.311687 2.661230 4.326847 3.866771 13 O 4.212632 5.374542 5.006790 4.202076 3.698752 14 O 2.705474 3.644296 2.977397 5.181344 4.757207 15 O 4.133260 4.481185 3.467842 3.719675 2.378769 16 O 3.066803 4.420078 3.565753 4.850984 4.095270 17 C 5.499597 5.921024 4.775417 5.024105 3.578402 18 H 5.655786 6.465678 5.347752 5.760429 4.452603 19 H 5.985241 6.085575 4.704396 5.393746 3.743767 20 H 6.074813 6.422881 5.445250 5.115633 3.782077 21 C 4.265319 5.654205 4.650179 6.286465 5.412210 22 H 4.272179 5.931655 5.156586 6.804936 6.156419 23 H 4.790513 5.771381 4.517580 6.578313 5.523607 24 H 4.935145 6.394829 5.382245 6.666885 5.708248 11 12 13 14 15 11 C 0.000000 12 C 3.122229 0.000000 13 O 1.204853 3.995231 0.000000 14 O 4.314036 1.203800 5.183536 0.000000 15 O 1.363956 3.206695 2.255595 4.255084 0.000000 16 O 2.590660 1.366286 3.227140 2.255646 2.600737 17 C 2.408130 4.354842 2.692688 5.319947 1.460060 18 H 2.717839 4.358961 2.704731 5.281917 2.111063 19 H 3.247181 4.633970 3.737390 5.436064 1.996259 20 H 2.709131 5.218170 2.705297 6.258028 2.104995 21 C 3.872445 2.389438 4.294991 2.663815 3.680833 22 H 4.579895 2.644096 4.932554 2.626103 4.607112 23 H 4.430571 2.721800 5.015117 2.699199 3.918524 24 H 3.814957 3.228505 3.964771 3.709639 3.642924 16 17 18 19 20 16 O 0.000000 17 C 3.420223 0.000000 18 H 3.178370 1.102217 0.000000 19 H 3.823762 1.099604 1.824314 0.000000 20 H 4.330139 1.099356 1.811315 1.825833 0.000000 21 C 1.457583 4.069532 3.527101 4.311479 5.069503 22 H 2.103053 5.099983 4.522952 5.398651 6.058954 23 H 2.097259 4.233553 3.819258 4.188616 5.311938 24 H 1.985901 3.677703 2.893666 4.039537 4.601906 21 22 23 24 21 C 0.000000 22 H 1.099368 0.000000 23 H 1.100767 1.813017 0.000000 24 H 1.099535 1.829811 1.830046 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469472 1.300058 0.737344 2 6 0 -1.063551 1.127741 0.483952 3 6 0 -0.973291 2.146119 -0.687626 4 6 0 0.534255 2.333237 -0.424758 5 1 0 0.665309 1.730817 1.742997 6 1 0 -1.672071 1.497672 1.338241 7 1 0 -1.569087 3.050564 -0.528431 8 1 0 -1.236419 1.740088 -1.670098 9 1 0 0.814372 3.342966 -0.111261 10 1 0 1.184750 2.038463 -1.256109 11 6 0 1.408810 0.136048 0.560806 12 6 0 -1.661284 -0.199238 0.102089 13 8 0 2.111208 -0.353857 1.408332 14 8 0 -2.795244 -0.371032 -0.263638 15 8 0 1.431799 -0.270664 -0.740898 16 8 0 -0.773130 -1.226374 0.253455 17 6 0 2.371906 -1.333011 -1.086435 18 1 0 2.134790 -2.249080 -0.521213 19 1 0 2.181793 -1.454368 -2.162659 20 1 0 3.400177 -1.003625 -0.879679 21 6 0 -1.325287 -2.564879 0.085897 22 1 0 -2.176721 -2.705947 0.766904 23 1 0 -1.631530 -2.704154 -0.962198 24 1 0 -0.458590 -3.184424 0.357886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1293595 0.9219919 0.6267364 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2206596522 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974057 -0.018493 0.011479 0.225252 Ang= -26.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996723 0.029689 -0.020958 -0.072274 Ang= 9.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.264701183624 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9936 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 0.005030960 0.004066736 -0.001333427 2 6 -0.006333028 0.001484881 0.002036838 3 6 0.000084984 -0.002269772 -0.002112873 4 6 0.001725892 -0.002321528 -0.002280487 5 1 -0.000092120 0.000545617 -0.000956728 6 1 -0.001466001 0.000016178 -0.002150590 7 1 0.001953032 0.000822044 -0.000570059 8 1 -0.000411299 0.000292726 0.001278832 9 1 -0.001365503 0.000423009 -0.000714348 10 1 -0.000297570 0.000572496 0.001314698 11 6 0.005547969 -0.001086371 -0.003700447 12 6 -0.008506096 0.005561959 -0.005038100 13 8 -0.005848484 -0.006282223 0.000305558 14 8 0.010718569 -0.000839734 0.003187360 15 8 -0.003524706 0.003027521 0.010856162 16 8 0.002508059 -0.005111289 0.001192597 17 6 0.001754104 -0.000261857 0.000149264 18 1 -0.000227752 0.004170229 -0.002421247 19 1 -0.001349147 -0.001879128 -0.001092365 20 1 0.003425665 -0.000381303 -0.000277575 21 6 -0.002578856 0.000157131 0.002620587 22 1 -0.002115209 0.001675168 0.001472937 23 1 -0.001561733 -0.002169872 -0.002369128 24 1 0.002928271 -0.000212620 0.000602540 ------------------------------------------------------------------- Cartesian Forces: Max 0.010856162 RMS 0.003269207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010967366 RMS 0.002183561 Search for a local minimum. Step number 5 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00261 0.00632 0.00791 Eigenvalues --- 0.01295 0.01295 0.01750 0.02223 0.02348 Eigenvalues --- 0.02816 0.03174 0.04088 0.04511 0.04939 Eigenvalues --- 0.04952 0.05136 0.06046 0.06137 0.06240 Eigenvalues --- 0.06426 0.06862 0.08271 0.09580 0.10311 Eigenvalues --- 0.10406 0.11073 0.11147 0.13893 0.15577 Eigenvalues --- 0.15981 0.16000 0.16000 0.16006 0.16142 Eigenvalues --- 0.19472 0.20839 0.24810 0.24973 0.24997 Eigenvalues --- 0.25128 0.25800 0.26235 0.27216 0.28213 Eigenvalues --- 0.28491 0.30457 0.31693 0.32559 0.32594 Eigenvalues --- 0.32598 0.32601 0.32604 0.32942 0.37046 Eigenvalues --- 0.37157 0.37229 0.37230 0.37230 0.37256 Eigenvalues --- 0.39898 0.40823 0.41953 0.54372 0.77613 Eigenvalues --- 0.84325 RFO step: Lambda=-2.59913325D-03 EMin= 2.30820867D-03 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.08597422 RMS(Int)= 0.00495066 Iteration 2 RMS(Cart)= 0.00698674 RMS(Int)= 0.00007425 Iteration 3 RMS(Cart)= 0.00003362 RMS(Int)= 0.00007266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95430 -0.00511 -0.00025 -0.01425 -0.01454 2.93976 R2 2.94102 -0.00110 -0.00019 -0.00454 -0.00474 2.93628 R3 2.10027 0.00062 -0.00014 0.00141 0.00127 2.10154 R4 2.84618 0.00406 -0.00057 0.01114 0.01057 2.85675 R5 2.93841 -0.00139 -0.00023 -0.00440 -0.00462 2.93379 R6 2.10172 0.00125 -0.00021 0.00305 0.00285 2.10457 R7 2.84338 0.00236 -0.00065 0.00658 0.00593 2.84931 R8 2.91337 0.00035 0.00019 0.00261 0.00284 2.91621 R9 2.06866 0.00164 0.00024 0.00491 0.00515 2.07381 R10 2.06953 0.00098 0.00030 0.00330 0.00360 2.07313 R11 2.06690 0.00129 0.00028 0.00402 0.00430 2.07120 R12 2.07111 0.00142 0.00027 0.00437 0.00464 2.07575 R13 2.27684 0.00855 0.00033 0.00990 0.01023 2.28707 R14 2.57750 0.00848 0.00113 0.02170 0.02283 2.60033 R15 2.27485 0.01097 0.00114 0.01501 0.01615 2.29100 R16 2.58191 0.00566 -0.00028 0.00959 0.00931 2.59121 R17 2.75911 -0.00528 -0.00076 -0.01409 -0.01485 2.74426 R18 2.75443 0.00032 -0.00065 0.00024 -0.00041 2.75402 R19 2.08289 -0.00459 -0.00039 -0.01201 -0.01240 2.07049 R20 2.07795 -0.00242 -0.00061 -0.00705 -0.00767 2.07028 R21 2.07748 -0.00334 -0.00040 -0.00881 -0.00922 2.06826 R22 2.07750 -0.00307 -0.00038 -0.00797 -0.00835 2.06915 R23 2.08015 -0.00357 -0.00038 -0.00924 -0.00962 2.07052 R24 2.07782 -0.00189 -0.00062 -0.00569 -0.00631 2.07151 A1 1.56376 0.00057 0.00003 0.00216 0.00219 1.56595 A2 1.94139 0.00031 0.00137 -0.00180 -0.00044 1.94095 A3 2.10295 -0.00215 -0.00254 -0.01142 -0.01397 2.08898 A4 1.99436 -0.00093 0.00027 -0.00534 -0.00510 1.98925 A5 1.98185 0.00147 0.00042 0.01364 0.01416 1.99601 A6 1.87099 0.00059 0.00042 0.00217 0.00251 1.87349 A7 1.56381 0.00128 0.00013 0.00339 0.00350 1.56731 A8 1.95559 -0.00038 0.00098 -0.00645 -0.00545 1.95014 A9 2.12691 -0.00170 -0.00308 -0.00522 -0.00828 2.11864 A10 1.97432 -0.00119 0.00097 -0.00637 -0.00539 1.96893 A11 1.99263 0.00031 -0.00027 0.00403 0.00381 1.99644 A12 1.84515 0.00141 0.00120 0.00854 0.00970 1.85485 A13 1.57858 -0.00118 -0.00011 -0.00361 -0.00376 1.57482 A14 1.98226 0.00039 0.00022 0.00253 0.00278 1.98503 A15 2.00333 0.00032 -0.00025 -0.00195 -0.00226 2.00107 A16 1.99011 0.00115 0.00013 0.01245 0.01259 2.00270 A17 2.01851 -0.00027 -0.00054 -0.00821 -0.00875 2.00976 A18 1.88180 -0.00038 0.00043 -0.00106 -0.00061 1.88119 A19 1.57684 -0.00067 -0.00003 -0.00227 -0.00236 1.57448 A20 1.99270 0.00013 -0.00013 0.00134 0.00119 1.99389 A21 1.99606 0.00013 0.00008 -0.00322 -0.00313 1.99293 A22 1.99473 0.00115 -0.00020 0.01111 0.01093 2.00566 A23 2.00248 -0.00051 -0.00009 -0.00579 -0.00588 1.99660 A24 1.88989 -0.00024 0.00029 -0.00109 -0.00079 1.88910 A25 2.20854 -0.00002 -0.00116 -0.00056 -0.00213 2.20640 A26 1.93139 0.00194 0.00270 0.01325 0.01554 1.94692 A27 2.14153 -0.00192 -0.00152 -0.00974 -0.01167 2.12986 A28 2.18606 0.00319 -0.00169 0.00608 0.00440 2.19045 A29 1.95697 -0.00104 0.00277 0.00248 0.00527 1.96224 A30 2.13970 -0.00217 -0.00104 -0.00886 -0.00989 2.12981 A31 2.04168 -0.00197 -0.00117 -0.01249 -0.01366 2.02802 A32 2.01681 0.00617 0.00048 0.02355 0.02402 2.04083 A33 1.92287 -0.00247 0.00038 -0.01442 -0.01407 1.90881 A34 1.77277 0.00211 0.00118 0.01320 0.01440 1.78718 A35 1.91743 -0.00124 0.00025 -0.00684 -0.00662 1.91081 A36 1.95302 0.00050 -0.00068 0.00349 0.00283 1.95585 A37 1.93242 0.00071 -0.00026 0.00157 0.00123 1.93365 A38 1.95935 0.00032 -0.00074 0.00290 0.00216 1.96151 A39 1.91772 -0.00039 0.00017 -0.00165 -0.00151 1.91622 A40 1.90820 -0.00051 0.00033 -0.00230 -0.00199 1.90620 A41 1.76236 0.00383 0.00106 0.02267 0.02369 1.78605 A42 1.93704 -0.00039 -0.00022 -0.00414 -0.00438 1.93266 A43 1.96594 -0.00123 -0.00057 -0.00703 -0.00764 1.95830 A44 1.96442 -0.00097 -0.00062 -0.00523 -0.00589 1.95852 D1 0.01409 0.00006 -0.00069 0.01174 0.01108 0.02517 D2 -1.99106 0.00087 -0.00200 0.01837 0.01641 -1.97466 D3 2.08297 0.00078 -0.00189 0.01733 0.01544 2.09841 D4 2.03850 -0.00064 -0.00013 0.00652 0.00638 2.04489 D5 0.03336 0.00016 -0.00144 0.01315 0.01171 0.04506 D6 -2.17580 0.00007 -0.00133 0.01212 0.01074 -2.16506 D7 -2.03422 -0.00144 -0.00048 -0.00264 -0.00308 -2.03730 D8 2.24382 -0.00063 -0.00179 0.00399 0.00225 2.24607 D9 0.03467 -0.00072 -0.00168 0.00296 0.00128 0.03595 D10 -0.01421 -0.00006 0.00070 -0.01180 -0.01111 -0.02532 D11 2.02740 0.00093 0.00043 -0.00018 0.00023 2.02763 D12 -2.06531 0.00082 0.00080 -0.00334 -0.00256 -2.06788 D13 -1.99010 -0.00051 -0.00089 -0.00986 -0.01073 -2.00084 D14 0.05151 0.00048 -0.00116 0.00177 0.00061 0.05211 D15 2.24197 0.00037 -0.00079 -0.00140 -0.00219 2.23979 D16 2.13949 -0.00177 -0.00204 -0.01974 -0.02175 2.11774 D17 -2.10209 -0.00078 -0.00231 -0.00811 -0.01041 -2.11249 D18 0.08838 -0.00088 -0.00194 -0.01128 -0.01320 0.07518 D19 -2.08210 0.00078 0.00043 0.10376 0.10417 -1.97792 D20 1.12171 0.00094 -0.00926 0.05096 0.04160 1.16331 D21 2.37994 0.00026 0.00161 0.09799 0.09972 2.47966 D22 -0.69944 0.00043 -0.00808 0.04518 0.03715 -0.66229 D23 0.16028 -0.00004 0.00062 0.09346 0.09411 0.25439 D24 -2.91909 0.00012 -0.00906 0.04066 0.03153 -2.88756 D25 -0.01422 -0.00006 0.00070 -0.01181 -0.01112 -0.02534 D26 -2.04911 -0.00084 0.00055 -0.02449 -0.02394 -2.07305 D27 2.05772 -0.00091 -0.00003 -0.02353 -0.02356 2.03416 D28 1.97375 -0.00010 0.00202 -0.01850 -0.01648 1.95726 D29 -0.06115 -0.00089 0.00188 -0.03118 -0.02930 -0.09045 D30 -2.23750 -0.00096 0.00129 -0.03023 -0.02893 -2.26643 D31 -2.19822 0.00109 0.00420 -0.00896 -0.00478 -2.20300 D32 2.05007 0.00030 0.00405 -0.02163 -0.01759 2.03247 D33 -0.12628 0.00023 0.00347 -0.02068 -0.01722 -0.14351 D34 -2.97529 -0.00003 -0.00073 0.10740 0.10669 -2.86861 D35 0.19819 0.00043 -0.00412 0.11809 0.11400 0.31219 D36 -1.13119 0.00083 -0.00268 0.11171 0.10898 -1.02221 D37 2.04229 0.00129 -0.00606 0.12240 0.11629 2.15858 D38 1.05029 0.00056 -0.00070 0.11258 0.11190 1.16219 D39 -2.05942 0.00102 -0.00409 0.12327 0.11921 -1.94021 D40 0.01428 0.00004 -0.00070 0.01182 0.01109 0.02537 D41 -2.02552 -0.00004 -0.00049 0.00885 0.00836 -2.01717 D42 2.05972 -0.00029 -0.00065 0.00560 0.00495 2.06467 D43 2.04220 0.00014 -0.00047 0.01568 0.01519 2.05739 D44 0.00239 0.00006 -0.00026 0.01272 0.01246 0.01485 D45 -2.19555 -0.00019 -0.00042 0.00946 0.00905 -2.18649 D46 -2.04439 0.00040 -0.00022 0.01819 0.01793 -2.02647 D47 2.19899 0.00032 -0.00001 0.01522 0.01520 2.21418 D48 0.00104 0.00007 -0.00017 0.01197 0.01179 0.01284 D49 3.06754 0.00116 0.00083 0.13827 0.13897 -3.07667 D50 -0.01466 0.00124 -0.00841 0.08752 0.07924 0.06458 D51 2.99735 0.00157 -0.00188 0.05505 0.05318 3.05053 D52 -0.11334 0.00191 -0.00517 0.06511 0.05992 -0.05342 D53 1.06997 -0.00076 0.00024 -0.00826 -0.00793 1.06204 D54 -3.14082 -0.00014 0.00026 -0.00351 -0.00327 3.13910 D55 -1.06350 0.00080 0.00015 0.00380 0.00389 -1.05961 D56 -0.96225 0.00047 0.00009 0.00208 0.00218 -0.96006 D57 1.16761 -0.00059 0.00014 -0.00560 -0.00548 1.16213 D58 -3.04178 0.00004 0.00011 -0.00101 -0.00090 -3.04268 Item Value Threshold Converged? Maximum Force 0.010967 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 0.464869 0.001800 NO RMS Displacement 0.087473 0.001200 NO Predicted change in Energy=-1.692971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123899 0.246133 0.036169 2 6 0 0.430764 0.195775 0.059663 3 6 0 0.475660 1.747617 0.056173 4 6 0 -1.065439 1.798268 -0.006222 5 1 0 -1.527427 -0.216382 -0.891181 6 1 0 0.843096 -0.250216 -0.873815 7 1 0 0.985022 2.172798 -0.817945 8 1 0 0.920896 2.194550 0.953691 9 1 0 -1.476253 2.239240 -0.921676 10 1 0 -1.538453 2.290119 0.854538 11 6 0 -1.908953 -0.316828 1.198962 12 6 0 1.178554 -0.446136 1.200798 13 8 0 -2.631370 -1.287548 1.175357 14 8 0 2.358405 -0.301630 1.439224 15 8 0 -1.712060 0.418714 2.345124 16 8 0 0.382651 -1.277943 1.945685 17 6 0 -2.354251 -0.083026 3.547094 18 1 0 -1.970092 -1.083826 3.773548 19 1 0 -2.052662 0.653573 4.299881 20 1 0 -3.438345 -0.107447 3.398684 21 6 0 1.032880 -2.040916 3.003510 22 1 0 1.864466 -2.618440 2.586570 23 1 0 1.388612 -1.352566 3.778190 24 1 0 0.220511 -2.683893 3.361683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555655 0.000000 3 C 2.193955 1.552495 0.000000 4 C 1.553813 2.193387 1.543193 0.000000 5 H 1.112085 2.215511 2.960933 2.248421 0.000000 6 H 2.223399 1.113691 2.234104 2.931128 2.370828 7 H 2.981459 2.232940 1.097412 2.236864 3.467845 8 H 2.969741 2.243796 1.097052 2.241429 3.900056 9 H 2.239217 2.962345 2.237822 1.096030 2.456344 10 H 2.240416 2.982603 2.233461 1.098439 3.054539 11 C 1.511728 2.652364 3.354739 2.576356 2.127051 12 C 2.671495 1.507789 2.572309 3.395549 3.428045 13 O 2.433597 3.580737 4.485357 3.656573 2.576172 14 O 3.794080 2.422065 3.107566 4.268676 4.531859 15 O 2.388931 3.140816 3.433860 2.801805 3.303196 16 O 2.870323 2.394000 3.568321 3.920457 3.580938 17 C 3.734797 4.471712 4.852440 4.222127 4.516603 18 H 4.056210 4.603740 5.274243 4.838545 4.765303 19 H 4.382676 4.935223 5.059486 4.563711 5.289595 20 H 4.097339 5.119668 5.471112 4.566816 4.697490 21 C 4.322893 3.745873 4.832211 5.310439 5.005268 22 H 4.862165 4.044819 5.233941 5.900357 5.419369 23 H 4.782392 4.140323 4.929302 5.501990 5.621140 24 H 4.631580 4.386345 5.534417 5.752062 5.218309 6 7 8 9 10 6 H 0.000000 7 H 2.427810 0.000000 8 H 3.053312 1.772930 0.000000 9 H 3.402802 2.464356 3.043900 0.000000 10 H 3.887452 3.029669 2.463202 1.778032 0.000000 11 C 3.445956 4.317551 3.791467 3.349301 2.655573 12 C 2.110671 3.312340 2.664709 4.331759 3.871578 13 O 4.164982 5.387536 4.979231 4.262636 3.754609 14 O 2.765674 3.619916 2.921145 5.170539 4.716410 15 O 4.163875 4.511770 3.467296 3.747252 2.398779 16 O 3.036085 4.461852 3.651297 4.903862 4.196703 17 C 5.458518 5.940796 4.758118 5.112114 3.680652 18 H 5.496082 6.357681 5.201650 5.773368 4.482235 19 H 5.997448 6.142289 4.734306 5.487372 3.848777 20 H 6.050237 6.522703 5.502742 5.293605 3.978767 21 C 4.275076 5.688691 4.706748 6.326339 5.476102 22 H 4.315778 5.943072 5.169284 6.860411 6.218822 23 H 4.811851 5.806508 4.558353 6.572462 5.512223 24 H 4.924412 6.453001 5.485269 6.742656 5.841278 11 12 13 14 15 11 C 0.000000 12 C 3.090214 0.000000 13 O 1.210265 3.901813 0.000000 14 O 4.274143 1.212344 5.093085 0.000000 15 O 1.376036 3.226933 2.263806 4.231812 0.000000 16 O 2.594762 1.371212 3.110920 2.261259 2.725072 17 C 2.401391 4.256485 2.674473 5.167207 1.452200 18 H 2.687102 4.115782 2.688753 4.979637 2.089163 19 H 3.252388 4.610253 3.723641 5.343527 1.998060 20 H 2.687314 5.124565 2.643299 6.122050 2.089712 21 C 3.857882 2.411289 4.163705 2.688703 3.744055 22 H 4.632663 2.666410 4.896462 2.632107 4.698313 23 H 4.312668 2.740199 4.789491 2.741483 3.847763 24 H 3.849023 3.254969 3.855260 3.733847 3.793995 16 17 18 19 20 16 O 0.000000 17 C 3.388653 0.000000 18 H 2.985660 1.095654 0.000000 19 H 3.899198 1.095546 1.817250 0.000000 20 H 4.252209 1.094478 1.802666 1.819732 0.000000 21 C 1.457367 3.949870 3.244506 4.296675 4.887363 22 H 2.098437 5.014828 4.297417 5.383808 5.923210 23 H 2.091794 3.959060 3.369441 4.017352 4.999386 24 H 2.002007 3.664462 2.743828 4.145625 4.475117 21 22 23 24 21 C 0.000000 22 H 1.094947 0.000000 23 H 1.095674 1.802452 0.000000 24 H 1.096198 1.818700 1.819442 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375431 1.347959 0.743837 2 6 0 -1.132143 1.053753 0.497410 3 6 0 -1.143291 2.100124 -0.649422 4 6 0 0.342080 2.420376 -0.380060 5 1 0 0.542952 1.764632 1.761213 6 1 0 -1.759129 1.358389 1.365968 7 1 0 -1.832172 2.936848 -0.477234 8 1 0 -1.358625 1.687823 -1.642982 9 1 0 0.538845 3.441466 -0.033736 10 1 0 1.012207 2.208572 -1.224239 11 6 0 1.396392 0.253508 0.531379 12 6 0 -1.608619 -0.318388 0.092902 13 8 0 2.072640 -0.273863 1.385375 14 8 0 -2.697670 -0.576533 -0.373046 15 8 0 1.486419 -0.103273 -0.794547 16 8 0 -0.679763 -1.292731 0.353869 17 6 0 2.378839 -1.206784 -1.102336 18 1 0 2.036246 -2.107427 -0.580867 19 1 0 2.275874 -1.296395 -2.189345 20 1 0 3.398212 -0.947019 -0.800203 21 6 0 -1.083272 -2.671692 0.109810 22 1 0 -2.001066 -2.893102 0.664374 23 1 0 -1.234854 -2.818188 -0.965394 24 1 0 -0.223999 -3.237542 0.488114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0980958 0.9500565 0.6319625 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2722072989 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 -0.004099 0.000823 -0.035903 Ang= -4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.266215135861 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9936 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 -0.003057787 0.003273528 0.001556827 2 6 -0.001542098 -0.002372613 0.004249177 3 6 0.000285056 -0.000343445 -0.002033225 4 6 0.000973755 -0.000813070 -0.000899064 5 1 -0.000750024 0.000141515 -0.000351334 6 1 -0.000643497 -0.000438666 -0.000952052 7 1 0.000502237 0.000261578 0.000602964 8 1 -0.000247916 0.000180630 0.000535674 9 1 -0.000128502 -0.000012823 0.000325126 10 1 -0.000091606 0.000355953 0.000331492 11 6 0.005828475 -0.007283850 -0.000377715 12 6 0.004982222 0.003815408 -0.000004995 13 8 -0.000499016 0.003581056 0.000138605 14 8 -0.004442107 -0.001642807 0.000627878 15 8 -0.000796754 0.001528201 -0.002079834 16 8 0.001464723 -0.002258674 -0.001189236 17 6 -0.000498296 0.000089010 0.000732421 18 1 -0.000131381 0.000486305 -0.000175066 19 1 -0.000362954 -0.000372112 -0.000185003 20 1 -0.000051168 -0.000080236 0.000445290 21 6 -0.000491992 0.001725454 -0.000052222 22 1 -0.000396508 0.000169560 -0.000036880 23 1 -0.000325608 -0.000279062 -0.000713275 24 1 0.000420748 0.000289160 -0.000495555 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283850 RMS 0.001839289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004395385 RMS 0.000893568 Search for a local minimum. Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 DE= -1.51D-03 DEPred=-1.69D-03 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 7.1352D-01 1.1823D+00 Trust test= 8.94D-01 RLast= 3.94D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00232 0.00295 0.00605 0.00861 Eigenvalues --- 0.01295 0.01297 0.01678 0.02282 0.02358 Eigenvalues --- 0.02803 0.03171 0.04048 0.04560 0.04925 Eigenvalues --- 0.04930 0.05108 0.06005 0.06163 0.06249 Eigenvalues --- 0.06417 0.06725 0.08254 0.09554 0.10404 Eigenvalues --- 0.10446 0.11034 0.11039 0.14422 0.15343 Eigenvalues --- 0.15859 0.16000 0.16001 0.16052 0.16219 Eigenvalues --- 0.19694 0.20915 0.23882 0.24998 0.25139 Eigenvalues --- 0.25329 0.25779 0.26909 0.27203 0.28174 Eigenvalues --- 0.28563 0.30078 0.31924 0.32555 0.32563 Eigenvalues --- 0.32595 0.32600 0.32660 0.32676 0.36247 Eigenvalues --- 0.37105 0.37212 0.37230 0.37231 0.37256 Eigenvalues --- 0.38863 0.41178 0.42226 0.54889 0.82064 Eigenvalues --- 0.85290 RFO step: Lambda=-2.38539820D-03 EMin= 1.98462442D-03 Quartic linear search produced a step of 0.09331. Iteration 1 RMS(Cart)= 0.09562044 RMS(Int)= 0.00849970 Iteration 2 RMS(Cart)= 0.00982104 RMS(Int)= 0.00063616 Iteration 3 RMS(Cart)= 0.00013033 RMS(Int)= 0.00063399 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93976 -0.00023 -0.00136 -0.01717 -0.01866 2.92111 R2 2.93628 -0.00031 -0.00044 -0.00138 -0.00194 2.93434 R3 2.10154 0.00051 0.00012 0.00279 0.00291 2.10444 R4 2.85675 -0.00220 0.00099 -0.00677 -0.00578 2.85097 R5 2.93379 -0.00002 -0.00043 -0.00218 -0.00249 2.93130 R6 2.10457 0.00074 0.00027 0.00478 0.00504 2.10961 R7 2.84931 -0.00158 0.00055 -0.01190 -0.01134 2.83797 R8 2.91621 -0.00016 0.00027 0.00042 0.00081 2.91702 R9 2.07381 -0.00015 0.00048 0.00137 0.00185 2.07566 R10 2.07313 0.00041 0.00034 0.00188 0.00221 2.07534 R11 2.07120 -0.00023 0.00040 0.00026 0.00066 2.07186 R12 2.07575 0.00046 0.00043 0.00331 0.00374 2.07949 R13 2.28707 -0.00258 0.00095 -0.00244 -0.00149 2.28558 R14 2.60033 -0.00043 0.00213 0.00395 0.00608 2.60641 R15 2.29100 -0.00440 0.00151 -0.00152 -0.00001 2.29098 R16 2.59121 -0.00153 0.00087 0.00442 0.00529 2.59650 R17 2.74426 0.00110 -0.00139 -0.00206 -0.00344 2.74082 R18 2.75402 -0.00229 -0.00004 -0.00445 -0.00449 2.74954 R19 2.07049 -0.00053 -0.00116 -0.00566 -0.00682 2.06367 R20 2.07028 -0.00048 -0.00072 -0.00304 -0.00375 2.06653 R21 2.06826 -0.00001 -0.00086 -0.00272 -0.00358 2.06469 R22 2.06915 -0.00038 -0.00078 -0.00338 -0.00416 2.06499 R23 2.07052 -0.00079 -0.00090 -0.00520 -0.00610 2.06443 R24 2.07151 -0.00064 -0.00059 -0.00270 -0.00328 2.06823 A1 1.56595 -0.00002 0.00020 0.00104 0.00142 1.56737 A2 1.94095 0.00044 -0.00004 0.00911 0.00897 1.94992 A3 2.08898 -0.00083 -0.00130 -0.03684 -0.03802 2.05096 A4 1.98925 -0.00014 -0.00048 -0.00344 -0.00406 1.98520 A5 1.99601 0.00052 0.00132 0.02692 0.02835 2.02436 A6 1.87349 0.00002 0.00023 0.00274 0.00263 1.87612 A7 1.56731 0.00004 0.00033 0.00502 0.00526 1.57256 A8 1.95014 -0.00014 -0.00051 -0.00531 -0.00577 1.94437 A9 2.11864 0.00011 -0.00077 -0.01975 -0.02049 2.09815 A10 1.96893 -0.00033 -0.00050 0.00016 -0.00036 1.96857 A11 1.99644 0.00006 0.00036 -0.00003 0.00032 1.99677 A12 1.85485 0.00017 0.00091 0.01728 0.01810 1.87295 A13 1.57482 -0.00014 -0.00035 -0.00468 -0.00502 1.56979 A14 1.98503 0.00025 0.00026 0.00795 0.00813 1.99316 A15 2.00107 -0.00004 -0.00021 -0.00384 -0.00419 1.99688 A16 2.00270 0.00028 0.00117 0.01850 0.01963 2.02233 A17 2.00976 -0.00016 -0.00082 -0.01353 -0.01440 1.99537 A18 1.88119 -0.00016 -0.00006 -0.00366 -0.00361 1.87759 A19 1.57448 0.00012 -0.00022 -0.00123 -0.00157 1.57291 A20 1.99389 -0.00003 0.00011 0.00074 0.00087 1.99476 A21 1.99293 0.00004 -0.00029 0.00082 0.00054 1.99347 A22 2.00566 0.00027 0.00102 0.00964 0.01069 2.01635 A23 1.99660 -0.00032 -0.00055 -0.00606 -0.00657 1.99003 A24 1.88910 -0.00006 -0.00007 -0.00322 -0.00330 1.88580 A25 2.20640 0.00158 -0.00020 0.01133 0.00706 2.21346 A26 1.94692 -0.00156 0.00145 -0.00989 -0.01246 1.93447 A27 2.12986 -0.00002 -0.00109 -0.00139 -0.00647 2.12339 A28 2.19045 0.00325 0.00041 0.02797 0.02829 2.21874 A29 1.96224 -0.00218 0.00049 -0.03117 -0.03077 1.93147 A30 2.12981 -0.00110 -0.00092 0.00408 0.00306 2.13288 A31 2.02802 0.00026 -0.00127 -0.00329 -0.00456 2.02346 A32 2.04083 -0.00112 0.00224 0.00733 0.00957 2.05040 A33 1.90881 -0.00029 -0.00131 -0.00846 -0.00978 1.89903 A34 1.78718 0.00029 0.00134 0.00386 0.00521 1.79238 A35 1.91081 0.00069 -0.00062 0.00071 0.00008 1.91089 A36 1.95585 -0.00008 0.00026 0.00231 0.00258 1.95843 A37 1.93365 -0.00017 0.00011 0.00054 0.00063 1.93428 A38 1.96151 -0.00038 0.00020 0.00082 0.00101 1.96253 A39 1.91622 -0.00021 -0.00014 -0.00279 -0.00294 1.91328 A40 1.90620 -0.00028 -0.00019 -0.00295 -0.00314 1.90306 A41 1.78605 -0.00023 0.00221 0.00440 0.00660 1.79266 A42 1.93266 0.00028 -0.00041 0.00098 0.00056 1.93322 A43 1.95830 0.00001 -0.00071 -0.00168 -0.00239 1.95591 A44 1.95852 0.00036 -0.00055 0.00200 0.00145 1.95997 D1 0.02517 -0.00011 0.00103 -0.00287 -0.00182 0.02335 D2 -1.97466 0.00025 0.00153 -0.00429 -0.00266 -1.97732 D3 2.09841 0.00003 0.00144 -0.00597 -0.00452 2.09389 D4 2.04489 -0.00019 0.00060 -0.00451 -0.00397 2.04092 D5 0.04506 0.00018 0.00109 -0.00593 -0.00482 0.04025 D6 -2.16506 -0.00005 0.00100 -0.00761 -0.00668 -2.17173 D7 -2.03730 -0.00046 -0.00029 -0.02452 -0.02483 -2.06213 D8 2.24607 -0.00010 0.00021 -0.02594 -0.02568 2.22039 D9 0.03595 -0.00032 0.00012 -0.02761 -0.02754 0.00841 D10 -0.02532 0.00011 -0.00104 0.00291 0.00185 -0.02347 D11 2.02763 0.00047 0.00002 0.01329 0.01327 2.04090 D12 -2.06788 0.00040 -0.00024 0.01014 0.00988 -2.05800 D13 -2.00084 -0.00034 -0.00100 -0.00707 -0.00802 -2.00886 D14 0.05211 0.00002 0.00006 0.00331 0.00340 0.05551 D15 2.23979 -0.00006 -0.00020 0.00016 0.00001 2.23980 D16 2.11774 -0.00069 -0.00203 -0.03062 -0.03264 2.08510 D17 -2.11249 -0.00033 -0.00097 -0.02025 -0.02123 -2.13372 D18 0.07518 -0.00040 -0.00123 -0.02339 -0.02462 0.05056 D19 -1.97792 -0.00123 0.00972 -0.06254 -0.05318 -2.03110 D20 1.16331 0.00190 0.00388 0.10779 0.11137 1.27468 D21 2.47966 -0.00106 0.00930 -0.06023 -0.05062 2.42904 D22 -0.66229 0.00206 0.00347 0.11010 0.11393 -0.54836 D23 0.25439 -0.00128 0.00878 -0.07784 -0.06909 0.18530 D24 -2.88756 0.00185 0.00294 0.09249 0.09546 -2.79210 D25 -0.02534 0.00011 -0.00104 0.00291 0.00185 -0.02349 D26 -2.07305 -0.00019 -0.00223 -0.01726 -0.01953 -2.09258 D27 2.03416 -0.00015 -0.00220 -0.01575 -0.01793 2.01623 D28 1.95726 -0.00008 -0.00154 -0.00061 -0.00215 1.95511 D29 -0.09045 -0.00038 -0.00273 -0.02078 -0.02353 -0.11398 D30 -2.26643 -0.00034 -0.00270 -0.01927 -0.02193 -2.28836 D31 -2.20300 -0.00006 -0.00045 0.02269 0.02224 -2.18076 D32 2.03247 -0.00036 -0.00164 0.00253 0.00085 2.03333 D33 -0.14351 -0.00033 -0.00161 0.00403 0.00246 -0.14105 D34 -2.86861 0.00039 0.00995 0.17456 0.18454 -2.68407 D35 0.31219 0.00112 0.01064 0.14962 0.16017 0.47236 D36 -1.02221 0.00056 0.01017 0.16853 0.17869 -0.84352 D37 2.15858 0.00130 0.01085 0.14359 0.15433 2.31291 D38 1.16219 0.00031 0.01044 0.18185 0.19243 1.35462 D39 -1.94021 0.00105 0.01112 0.15691 0.16807 -1.77214 D40 0.02537 -0.00011 0.00103 -0.00305 -0.00199 0.02338 D41 -2.01717 -0.00021 0.00078 -0.00556 -0.00475 -2.02192 D42 2.06467 -0.00008 0.00046 -0.00417 -0.00369 2.06099 D43 2.05739 0.00017 0.00142 0.00780 0.00926 2.06665 D44 0.01485 0.00007 0.00116 0.00529 0.00650 0.02135 D45 -2.18649 0.00020 0.00084 0.00668 0.00756 -2.17893 D46 -2.02647 0.00005 0.00167 0.00717 0.00878 -2.01768 D47 2.21418 -0.00005 0.00142 0.00466 0.00602 2.22020 D48 0.01284 0.00008 0.00110 0.00605 0.00708 0.01992 D49 -3.07667 -0.00199 0.01297 -0.03545 -0.02177 -3.09844 D50 0.06458 0.00098 0.00739 0.12623 0.13291 0.19749 D51 3.05053 0.00064 0.00496 0.10356 0.10837 -3.12429 D52 -0.05342 0.00123 0.00559 0.07896 0.08471 0.03128 D53 1.06204 0.00007 -0.00074 0.00098 0.00027 1.06231 D54 3.13910 0.00000 -0.00031 0.00189 0.00158 3.14067 D55 -1.05961 0.00003 0.00036 0.00521 0.00556 -1.05405 D56 -0.96006 -0.00002 0.00020 0.00333 0.00353 -0.95653 D57 1.16213 0.00002 -0.00051 0.00091 0.00040 1.16253 D58 -3.04268 0.00018 -0.00008 0.00418 0.00410 -3.03858 Item Value Threshold Converged? Maximum Force 0.004395 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.592112 0.001800 NO RMS Displacement 0.099218 0.001200 NO Predicted change in Energy=-1.475304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112601 0.240815 0.050676 2 6 0 0.432554 0.196794 0.052178 3 6 0 0.479484 1.747130 0.032065 4 6 0 -1.063030 1.791787 -0.005703 5 1 0 -1.537385 -0.227844 -0.865881 6 1 0 0.828027 -0.260031 -0.886529 7 1 0 0.992764 2.170750 -0.841753 8 1 0 0.923335 2.199482 0.928985 9 1 0 -1.501124 2.224367 -0.912893 10 1 0 -1.518154 2.289855 0.863614 11 6 0 -1.827910 -0.355004 1.237864 12 6 0 1.169611 -0.431511 1.199935 13 8 0 -2.571665 -1.308751 1.232240 14 8 0 2.294553 -0.177684 1.573883 15 8 0 -1.698854 0.455910 2.346061 16 8 0 0.396068 -1.392368 1.805151 17 6 0 -2.300023 -0.040733 3.568982 18 1 0 -1.825754 -0.987748 3.835053 19 1 0 -2.072742 0.751652 4.287552 20 1 0 -3.374254 -0.172767 3.419533 21 6 0 0.960786 -2.083112 2.954485 22 1 0 1.924893 -2.519912 2.682832 23 1 0 1.075280 -1.372582 3.776360 24 1 0 0.208460 -2.848504 3.169015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545783 0.000000 3 C 2.191819 1.551177 0.000000 4 C 1.552788 2.187264 1.543623 0.000000 5 H 1.113624 2.214454 2.962193 2.245846 0.000000 6 H 2.212519 1.116360 2.234724 2.926074 2.365722 7 H 2.992264 2.238181 1.098393 2.251418 3.486472 8 H 2.958521 2.240629 1.098222 2.232824 3.894689 9 H 2.239174 2.963365 2.245777 1.096379 2.452930 10 H 2.241408 2.973986 2.230826 1.100419 3.054559 11 C 1.508669 2.611518 3.346190 2.596191 2.127514 12 C 2.642217 1.501787 2.566451 3.373618 3.411290 13 O 2.434361 3.561536 4.482002 3.663580 2.576860 14 O 3.755529 2.433693 3.062121 4.200866 4.542985 15 O 2.378813 3.141964 3.430303 2.778422 3.287881 16 O 2.832234 2.366364 3.606555 3.942969 3.496966 17 C 3.723939 4.459967 4.840651 4.203172 4.503847 18 H 4.042210 4.562153 5.220767 4.801976 4.770681 19 H 4.374237 4.952047 5.061029 4.531384 5.272940 20 H 4.078642 5.095826 5.478343 4.575311 4.662820 21 C 4.258131 3.728322 4.841791 5.279525 4.927279 22 H 4.876088 4.065453 5.227181 5.894630 5.462080 23 H 4.612005 4.092135 4.909921 5.374905 5.448564 24 H 4.584008 4.363339 5.570795 5.764358 5.118224 6 7 8 9 10 6 H 0.000000 7 H 2.436768 0.000000 8 H 3.058493 1.772332 0.000000 9 H 3.405566 2.495479 3.044855 0.000000 10 H 3.881944 3.037626 2.444035 1.777796 0.000000 11 C 3.402363 4.319773 3.766982 3.374270 2.689106 12 C 2.121183 3.312329 2.656349 4.318629 3.839664 13 O 4.140882 5.395695 4.961320 4.269729 3.767723 14 O 2.865503 3.611800 2.819052 5.134304 4.596734 15 O 4.165014 4.510836 3.453117 3.713128 2.365091 16 O 2.951935 4.478611 3.734577 4.905903 4.255526 17 C 5.448337 5.931921 4.730559 5.084893 3.655404 18 H 5.464931 6.308143 5.114798 5.741609 4.434721 19 H 6.017399 6.141738 4.727861 5.435097 3.794337 20 H 6.017388 6.536167 5.504514 5.293844 4.005288 21 C 4.253780 5.701560 4.737580 6.290628 5.444238 22 H 4.364690 5.940865 5.133399 6.868408 6.188537 23 H 4.800150 5.821424 4.570588 6.447093 5.350087 24 H 4.850928 6.472581 5.568747 6.731915 5.890569 11 12 13 14 15 11 C 0.000000 12 C 2.998737 0.000000 13 O 1.209478 3.842881 0.000000 14 O 4.139934 1.212337 5.007605 0.000000 15 O 1.379253 3.213909 2.261952 4.116430 0.000000 16 O 2.518734 1.374010 3.023682 2.265654 2.845595 17 C 2.399119 4.219414 2.672456 5.010919 1.450378 18 H 2.673156 4.028084 2.726548 4.769279 2.077824 19 H 3.253495 4.630995 3.718752 5.225029 1.999161 20 H 2.680312 5.063623 2.592077 5.961696 2.086755 21 C 3.702698 2.418644 4.005493 2.704746 3.726996 22 H 4.567089 2.670367 4.877516 2.617718 4.701114 23 H 3.988476 2.744537 4.447114 2.786631 3.617313 24 H 3.754157 3.262353 3.721697 3.745599 3.903108 16 17 18 19 20 16 O 0.000000 17 C 3.493841 0.000000 18 H 3.036563 1.092045 0.000000 19 H 4.105382 1.093560 1.814186 0.000000 20 H 4.278900 1.092584 1.798529 1.817124 0.000000 21 C 1.454992 3.896382 3.120902 4.360648 4.760070 22 H 2.092603 4.978103 4.212184 5.409191 5.842327 23 H 2.085038 3.634487 2.927036 3.831936 4.622255 24 H 2.003909 3.786296 2.836203 4.406374 4.478635 21 22 23 24 21 C 0.000000 22 H 1.092745 0.000000 23 H 1.092447 1.798336 0.000000 24 H 1.094460 1.813971 1.816202 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048958 1.370645 0.767272 2 6 0 -1.348662 0.758967 0.518366 3 6 0 -1.611015 1.805139 -0.596463 4 6 0 -0.230180 2.439163 -0.324287 5 1 0 0.137658 1.791550 1.794467 6 1 0 -2.015754 0.893520 1.403320 7 1 0 -2.479853 2.451348 -0.412066 8 1 0 -1.722558 1.378414 -1.602225 9 1 0 -0.248799 3.470186 0.048129 10 1 0 0.458130 2.398829 -1.181913 11 6 0 1.248469 0.485693 0.534644 12 6 0 -1.480158 -0.669103 0.072620 13 8 0 2.052450 0.122222 1.361892 14 8 0 -2.389737 -1.156131 -0.563956 15 8 0 1.457326 0.286956 -0.814141 16 8 0 -0.407306 -1.412043 0.502657 17 6 0 2.553650 -0.596237 -1.162913 18 1 0 2.356898 -1.584666 -0.742368 19 1 0 2.522160 -0.598348 -2.256018 20 1 0 3.489017 -0.187507 -0.773338 21 6 0 -0.373032 -2.818654 0.132152 22 1 0 -1.296639 -3.305651 0.454450 23 1 0 -0.250111 -2.899116 -0.950371 24 1 0 0.499808 -3.190264 0.677955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0882024 0.9738754 0.6485542 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.6887746283 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993114 -0.009427 0.003524 -0.116719 Ang= -13.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.266846194398 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9936 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 -0.002479807 -0.001074526 0.000449388 2 6 0.004938528 -0.002449849 -0.003466131 3 6 0.000424246 0.000990626 -0.001202983 4 6 -0.000460882 0.000236972 0.000356855 5 1 -0.000889077 0.000353755 0.000124538 6 1 0.000346784 -0.000080718 0.000391197 7 1 -0.001073507 -0.000350214 0.000906706 8 1 0.000559893 0.000200529 0.000362853 9 1 0.000588876 -0.000356205 0.000408698 10 1 -0.000165857 -0.000082434 -0.000236119 11 6 -0.010913004 0.004669870 -0.003548321 12 6 0.007730064 0.004596621 0.005377719 13 8 0.004318853 -0.000864909 0.001437136 14 8 -0.006731207 -0.003129725 -0.001544516 15 8 0.003364925 -0.000855433 -0.000732325 16 8 0.001324717 -0.002125962 -0.000335827 17 6 -0.000143677 0.000324242 0.000452594 18 1 0.000147986 -0.001226605 0.001306474 19 1 -0.000204085 0.000369125 0.000402250 20 1 -0.001424058 -0.000121151 0.000388402 21 6 0.000336466 0.001152334 -0.001254083 22 1 0.000984887 -0.000613538 -0.000183434 23 1 -0.000007398 0.000605547 0.000611009 24 1 -0.000573666 -0.000168351 -0.000472080 ------------------------------------------------------------------- Cartesian Forces: Max 0.010913004 RMS 0.002445175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007990134 RMS 0.001439128 Search for a local minimum. Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.31D-04 DEPred=-1.48D-03 R= 4.28D-01 Trust test= 4.28D-01 RLast= 5.26D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00232 0.00292 0.00800 0.00969 Eigenvalues --- 0.01295 0.01296 0.02174 0.02352 0.02401 Eigenvalues --- 0.03162 0.03962 0.04008 0.04705 0.04902 Eigenvalues --- 0.04923 0.05064 0.05985 0.06189 0.06246 Eigenvalues --- 0.06398 0.06856 0.08253 0.09490 0.10440 Eigenvalues --- 0.10501 0.11013 0.11035 0.14368 0.15348 Eigenvalues --- 0.15943 0.16000 0.16018 0.16054 0.16216 Eigenvalues --- 0.19588 0.20777 0.23599 0.24860 0.25246 Eigenvalues --- 0.25358 0.25771 0.26739 0.27013 0.28180 Eigenvalues --- 0.28592 0.30527 0.32302 0.32552 0.32580 Eigenvalues --- 0.32596 0.32600 0.32633 0.34159 0.37060 Eigenvalues --- 0.37200 0.37230 0.37230 0.37247 0.37722 Eigenvalues --- 0.38958 0.41184 0.42014 0.54755 0.81094 Eigenvalues --- 0.84927 RFO step: Lambda=-2.03913367D-03 EMin= 1.37399073D-03 Quartic linear search produced a step of -0.31933. Iteration 1 RMS(Cart)= 0.10931660 RMS(Int)= 0.01081230 Iteration 2 RMS(Cart)= 0.03240200 RMS(Int)= 0.00058946 Iteration 3 RMS(Cart)= 0.00079430 RMS(Int)= 0.00045915 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00045915 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92111 0.00799 0.00596 0.00261 0.00860 2.92971 R2 2.93434 -0.00029 0.00062 -0.00186 -0.00121 2.93314 R3 2.10444 0.00009 -0.00093 0.00295 0.00202 2.10646 R4 2.85097 0.00116 0.00185 -0.00426 -0.00242 2.84855 R5 2.93130 0.00091 0.00080 0.00066 0.00142 2.93272 R6 2.10961 -0.00017 -0.00161 0.00433 0.00272 2.11234 R7 2.83797 0.00305 0.00362 -0.00414 -0.00051 2.83745 R8 2.91702 0.00030 -0.00026 -0.00049 -0.00078 2.91625 R9 2.07566 -0.00136 -0.00059 -0.00165 -0.00225 2.07342 R10 2.07534 0.00061 -0.00071 0.00241 0.00170 2.07704 R11 2.07186 -0.00071 -0.00021 -0.00157 -0.00178 2.07007 R12 2.07949 -0.00016 -0.00119 0.00234 0.00115 2.08064 R13 2.28558 -0.00198 0.00047 -0.00454 -0.00407 2.28151 R14 2.60641 0.00074 -0.00194 0.00271 0.00077 2.60718 R15 2.29098 -0.00738 0.00000 -0.00953 -0.00952 2.28146 R16 2.59650 -0.00108 -0.00169 0.00170 0.00001 2.59652 R17 2.74082 0.00305 0.00110 0.00458 0.00568 2.74650 R18 2.74954 -0.00120 0.00143 -0.00593 -0.00450 2.74504 R19 2.06367 0.00145 0.00218 -0.00206 0.00012 2.06378 R20 2.06653 0.00049 0.00120 -0.00113 0.00006 2.06659 R21 2.06469 0.00136 0.00114 0.00045 0.00160 2.06628 R22 2.06499 0.00116 0.00133 -0.00070 0.00063 2.06562 R23 2.06443 0.00085 0.00195 -0.00286 -0.00091 2.06351 R24 2.06823 0.00042 0.00105 -0.00112 -0.00008 2.06815 A1 1.56737 -0.00090 -0.00045 -0.00084 -0.00135 1.56601 A2 1.94992 -0.00014 -0.00286 0.00909 0.00626 1.95617 A3 2.05096 0.00251 0.01214 -0.01500 -0.00289 2.04807 A4 1.98520 0.00048 0.00130 -0.00595 -0.00460 1.98060 A5 2.02436 -0.00118 -0.00905 0.01308 0.00400 2.02836 A6 1.87612 -0.00066 -0.00084 -0.00054 -0.00127 1.87485 A7 1.57256 -0.00173 -0.00168 -0.00030 -0.00196 1.57061 A8 1.94437 0.00034 0.00184 -0.00124 0.00056 1.94493 A9 2.09815 0.00223 0.00654 -0.00204 0.00448 2.10263 A10 1.96857 0.00060 0.00012 -0.00520 -0.00508 1.96349 A11 1.99677 -0.00014 -0.00010 -0.00349 -0.00358 1.99318 A12 1.87295 -0.00120 -0.00578 0.00961 0.00383 1.87678 A13 1.56979 0.00131 0.00160 -0.00065 0.00094 1.57073 A14 1.99316 -0.00034 -0.00260 0.00624 0.00365 1.99681 A15 1.99688 -0.00037 0.00134 -0.00291 -0.00152 1.99536 A16 2.02233 -0.00107 -0.00627 0.01048 0.00421 2.02654 A17 1.99537 0.00023 0.00460 -0.00835 -0.00374 1.99163 A18 1.87759 0.00028 0.00115 -0.00392 -0.00279 1.87479 A19 1.57291 0.00132 0.00050 0.00162 0.00215 1.57506 A20 1.99476 -0.00033 -0.00028 0.00031 0.00002 1.99478 A21 1.99347 -0.00047 -0.00017 0.00033 0.00015 1.99362 A22 2.01635 -0.00110 -0.00341 0.00536 0.00194 2.01829 A23 1.99003 0.00031 0.00210 -0.00355 -0.00147 1.98856 A24 1.88580 0.00031 0.00105 -0.00314 -0.00209 1.88371 A25 2.21346 0.00082 -0.00225 0.01551 0.01300 2.22646 A26 1.93447 0.00004 0.00398 -0.01065 -0.00695 1.92751 A27 2.12339 -0.00042 0.00206 0.00237 0.00414 2.12754 A28 2.21874 0.00120 -0.00903 0.02972 0.01782 2.23656 A29 1.93147 0.00125 0.00983 -0.02822 -0.02116 1.91031 A30 2.13288 -0.00248 -0.00098 -0.00321 -0.00689 2.12599 A31 2.02346 0.00200 0.00146 0.00440 0.00586 2.02932 A32 2.05040 -0.00198 -0.00306 -0.00078 -0.00383 2.04657 A33 1.89903 0.00166 0.00312 -0.00133 0.00179 1.90082 A34 1.79238 -0.00018 -0.00166 0.00142 -0.00024 1.79214 A35 1.91089 0.00054 -0.00003 0.00332 0.00330 1.91419 A36 1.95843 -0.00056 -0.00083 0.00032 -0.00051 1.95793 A37 1.93428 -0.00057 -0.00020 -0.00090 -0.00110 1.93318 A38 1.96253 -0.00071 -0.00032 -0.00252 -0.00284 1.95969 A39 1.91328 0.00043 0.00094 -0.00132 -0.00039 1.91290 A40 1.90306 0.00002 0.00100 -0.00297 -0.00196 1.90110 A41 1.79266 -0.00110 -0.00211 -0.00208 -0.00420 1.78846 A42 1.93322 0.00016 -0.00018 0.00259 0.00241 1.93563 A43 1.95591 0.00011 0.00076 -0.00063 0.00013 1.95604 A44 1.95997 0.00031 -0.00046 0.00381 0.00334 1.96331 D1 0.02335 0.00004 0.00058 0.00375 0.00432 0.02767 D2 -1.97732 0.00007 0.00085 0.00977 0.01059 -1.96673 D3 2.09389 -0.00056 0.00144 -0.00130 0.00014 2.09402 D4 2.04092 0.00014 0.00127 -0.00142 -0.00014 2.04077 D5 0.04025 0.00017 0.00154 0.00460 0.00613 0.04638 D6 -2.17173 -0.00046 0.00213 -0.00647 -0.00433 -2.17606 D7 -2.06213 0.00121 0.00793 -0.00662 0.00131 -2.06081 D8 2.22039 0.00124 0.00820 -0.00060 0.00759 2.22797 D9 0.00841 0.00061 0.00879 -0.01167 -0.00287 0.00554 D10 -0.02347 -0.00004 -0.00059 -0.00378 -0.00436 -0.02783 D11 2.04090 -0.00068 -0.00424 0.00316 -0.00107 2.03983 D12 -2.05800 -0.00094 -0.00315 -0.00069 -0.00384 -2.06184 D13 -2.00886 0.00046 0.00256 -0.01232 -0.00978 -2.01863 D14 0.05551 -0.00018 -0.00108 -0.00539 -0.00648 0.04903 D15 2.23980 -0.00045 0.00000 -0.00923 -0.00925 2.23054 D16 2.08510 0.00200 0.01042 -0.01773 -0.00731 2.07779 D17 -2.13372 0.00136 0.00678 -0.01080 -0.00402 -2.13774 D18 0.05056 0.00110 0.00786 -0.01465 -0.00679 0.04378 D19 -2.03110 0.00127 0.01698 0.07325 0.09047 -1.94063 D20 1.27468 -0.00169 -0.03556 0.02378 -0.01183 1.26285 D21 2.42904 0.00161 0.01616 0.07522 0.09143 2.52047 D22 -0.54836 -0.00135 -0.03638 0.02575 -0.01087 -0.55923 D23 0.18530 0.00246 0.02206 0.07346 0.09567 0.28096 D24 -2.79210 -0.00050 -0.03048 0.02399 -0.00663 -2.79874 D25 -0.02349 -0.00003 -0.00059 -0.00376 -0.00434 -0.02783 D26 -2.09258 0.00058 0.00624 -0.01671 -0.01046 -2.10305 D27 2.01623 0.00081 0.00573 -0.01412 -0.00840 2.00782 D28 1.95511 -0.00034 0.00069 -0.00622 -0.00553 1.94958 D29 -0.11398 0.00027 0.00751 -0.01917 -0.01165 -0.12564 D30 -2.28836 0.00049 0.00700 -0.01658 -0.00959 -2.29795 D31 -2.18076 -0.00159 -0.00710 -0.00020 -0.00730 -2.18806 D32 2.03333 -0.00098 -0.00027 -0.01316 -0.01342 2.01991 D33 -0.14105 -0.00075 -0.00078 -0.01057 -0.01136 -0.15241 D34 -2.68407 0.00052 -0.05893 0.17052 0.11140 -2.57267 D35 0.47236 0.00268 -0.05115 0.30122 0.25030 0.72266 D36 -0.84352 -0.00045 -0.05706 0.16627 0.10902 -0.73450 D37 2.31291 0.00172 -0.04928 0.29698 0.24792 2.56083 D38 1.35462 -0.00071 -0.06145 0.16452 0.10283 1.45745 D39 -1.77214 0.00146 -0.05367 0.29523 0.24173 -1.53041 D40 0.02338 0.00010 0.00063 0.00378 0.00441 0.02780 D41 -2.02192 0.00003 0.00152 0.00123 0.00274 -2.01917 D42 2.06099 0.00030 0.00118 0.00415 0.00532 2.06631 D43 2.06665 0.00015 -0.00296 0.01311 0.01015 2.07680 D44 0.02135 0.00009 -0.00207 0.01057 0.00848 0.02983 D45 -2.17893 0.00035 -0.00242 0.01348 0.01106 -2.16787 D46 -2.01768 -0.00020 -0.00280 0.00928 0.00650 -2.01119 D47 2.22020 -0.00026 -0.00192 0.00673 0.00482 2.22503 D48 0.01992 0.00000 -0.00226 0.00965 0.00741 0.02732 D49 -3.09844 0.00047 0.00695 -0.02595 -0.01943 -3.11788 D50 0.19749 -0.00244 -0.04244 -0.07398 -0.11599 0.08150 D51 -3.12429 -0.00136 -0.03460 0.00745 -0.02608 3.13282 D52 0.03128 0.00065 -0.02705 0.13027 0.10214 0.13342 D53 1.06231 0.00036 -0.00009 0.00827 0.00818 1.07049 D54 3.14067 0.00037 -0.00050 0.00878 0.00828 -3.13424 D55 -1.05405 -0.00030 -0.00178 0.00816 0.00638 -1.04767 D56 -0.95653 -0.00019 -0.00113 0.00428 0.00315 -0.95338 D57 1.16253 0.00028 -0.00013 0.00477 0.00464 1.16717 D58 -3.03858 0.00008 -0.00131 0.00672 0.00541 -3.03317 Item Value Threshold Converged? Maximum Force 0.007990 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.542915 0.001800 NO RMS Displacement 0.136379 0.001200 NO Predicted change in Energy=-1.587332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127104 0.232390 0.078722 2 6 0 0.422374 0.192075 0.110820 3 6 0 0.463962 1.741599 0.035182 4 6 0 -1.076975 1.779209 -0.039620 5 1 0 -1.540649 -0.269140 -0.826809 6 1 0 0.837531 -0.292296 -0.807061 7 1 0 0.999577 2.138810 -0.836137 8 1 0 0.882156 2.227414 0.928024 9 1 0 -1.496820 2.173749 -0.971311 10 1 0 -1.552026 2.312086 0.798609 11 6 0 -1.859088 -0.320583 1.274817 12 6 0 1.144691 -0.386068 1.293425 13 8 0 -2.531976 -1.321602 1.327900 14 8 0 2.212018 -0.054847 1.750232 15 8 0 -1.732454 0.530769 2.353069 16 8 0 0.500577 -1.525791 1.710646 17 6 0 -2.367554 0.103135 3.588426 18 1 0 -1.917108 -0.838161 3.910538 19 1 0 -2.139745 0.925293 4.272611 20 1 0 -3.442431 -0.016573 3.427501 21 6 0 1.067683 -2.232849 2.845785 22 1 0 2.117767 -2.462548 2.647340 23 1 0 0.966771 -1.610279 3.737192 24 1 0 0.451140 -3.135803 2.893805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550334 0.000000 3 C 2.193422 1.551926 0.000000 4 C 1.552149 2.188532 1.543211 0.000000 5 H 1.114692 2.223809 2.967249 2.242854 0.000000 6 H 2.218040 1.117801 2.232859 2.923258 2.378375 7 H 2.999030 2.240462 1.097204 2.252959 3.500151 8 H 2.956106 2.240943 1.099122 2.230564 3.896435 9 H 2.237886 2.963333 2.245985 1.095436 2.447552 10 H 2.241413 2.977542 2.229907 1.101026 3.050384 11 C 1.507389 2.612044 3.344526 2.597801 2.126236 12 C 2.649349 1.501515 2.563891 3.376572 3.423466 13 O 2.439057 3.535631 4.475485 3.688111 2.594836 14 O 3.745155 2.439563 3.037155 4.169509 4.557364 15 O 2.372368 3.128206 3.415107 2.777267 3.284549 16 O 2.898917 2.348749 3.672105 4.058956 3.490623 17 C 3.724708 4.459300 4.829865 4.199706 4.507401 18 H 4.056230 4.579566 5.229058 4.812504 4.786227 19 H 4.369698 4.941919 5.039985 4.522608 5.271591 20 H 4.078854 5.097119 5.464331 4.565210 4.666875 21 C 4.307103 3.711700 4.905121 5.387182 4.914010 22 H 4.938591 4.044171 5.218553 5.951356 5.501341 23 H 4.600450 4.086003 5.019241 5.470816 5.377351 24 H 4.664790 4.338272 5.653401 5.924311 5.101759 6 7 8 9 10 6 H 0.000000 7 H 2.436674 0.000000 8 H 3.059649 1.770283 0.000000 9 H 3.399640 2.500298 3.044648 0.000000 10 H 3.882135 3.035309 2.439090 1.776176 0.000000 11 C 3.406872 4.321656 3.758587 3.376096 2.692955 12 C 2.124897 3.306222 2.651930 4.319639 3.846708 13 O 4.119601 5.397164 4.940821 4.309919 3.800545 14 O 2.912962 3.601590 2.766455 5.111645 4.547086 15 O 4.155560 4.496757 3.427177 3.715698 2.371074 16 O 2.823809 4.490480 3.852875 4.986892 4.446830 17 C 5.454287 5.921006 4.706476 5.082994 3.650703 18 H 5.490151 6.316672 5.111656 5.751583 4.443135 19 H 6.012467 6.117783 4.691872 5.428694 3.786463 20 H 6.027075 6.523475 5.475849 5.285118 3.988403 21 C 4.142705 5.715995 4.858619 6.369067 5.631185 22 H 4.275732 5.878560 5.145729 6.903269 6.299391 23 H 4.733288 5.913720 4.756729 6.523661 5.510405 24 H 4.683080 6.483425 5.728365 6.850184 6.171063 11 12 13 14 15 11 C 0.000000 12 C 3.004551 0.000000 13 O 1.207325 3.793981 0.000000 14 O 4.107376 1.207297 4.928338 0.000000 15 O 1.379660 3.200218 2.263069 4.033016 0.000000 16 O 2.685236 1.374017 3.063424 2.257050 3.102994 17 C 2.406421 4.224005 2.677105 4.937246 1.453386 18 H 2.686686 4.053182 2.698481 4.725483 2.081773 19 H 3.258488 4.624147 3.724742 5.124540 2.001544 20 H 2.689507 5.072721 2.634456 5.898093 2.092370 21 C 3.832844 2.413784 4.011470 2.693220 3.964987 22 H 4.720933 2.663031 4.966164 2.571131 4.885769 23 H 3.963847 2.739040 4.257845 2.813898 3.712909 24 H 3.985441 3.256266 3.826534 3.728370 4.301654 16 17 18 19 20 16 O 0.000000 17 C 3.795476 0.000000 18 H 3.340294 1.092107 0.000000 19 H 4.420721 1.093594 1.813955 0.000000 20 H 4.557702 1.093429 1.798595 1.816126 0.000000 21 C 1.452612 4.220095 3.462345 4.722001 5.058795 22 H 2.090505 5.252283 4.529296 5.678501 6.124316 23 H 2.081192 3.751752 2.990480 4.045520 4.698603 24 H 1.998611 4.349512 3.452753 5.010617 5.017402 21 22 23 24 21 C 0.000000 22 H 1.093077 0.000000 23 H 1.091963 1.799704 0.000000 24 H 1.094420 1.814293 1.817800 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739450 1.103042 0.830709 2 6 0 -0.764250 1.301311 0.509598 3 6 0 -0.398280 2.398193 -0.525483 4 6 0 1.095216 2.230513 -0.174979 5 1 0 0.979378 1.359564 1.888616 6 1 0 -1.319208 1.711189 1.389087 7 1 0 -0.835716 3.382556 -0.316830 8 1 0 -0.647205 2.141136 -1.564726 9 1 0 1.576562 3.103706 0.278695 10 1 0 1.718359 1.901309 -1.020896 11 6 0 1.334747 -0.252856 0.548953 12 6 0 -1.578235 0.171659 -0.052418 13 8 0 1.721348 -1.068143 1.351126 14 8 0 -2.506635 0.232243 -0.821813 15 8 0 1.468724 -0.447170 -0.810368 16 8 0 -1.245204 -0.996254 0.590229 17 6 0 2.004788 -1.732314 -1.226747 18 1 0 1.331918 -2.522993 -0.887971 19 1 0 2.021915 -1.643589 -2.316602 20 1 0 3.004915 -1.867773 -0.806050 21 6 0 -1.944899 -2.202443 0.183270 22 1 0 -3.023769 -2.043297 0.257634 23 1 0 -1.657304 -2.450350 -0.840554 24 1 0 -1.586935 -2.939496 0.908784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0680168 0.9496785 0.6443748 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.7304540502 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961885 -0.018251 0.016025 0.272375 Ang= -31.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.267992520504 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9935 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 -0.002403804 -0.000318935 -0.001010488 2 6 0.002253450 0.002804740 -0.002879782 3 6 -0.000023430 0.000752817 -0.000861513 4 6 -0.000595301 0.000573261 0.001004498 5 1 0.000147684 0.000192002 0.000460993 6 1 -0.000177911 -0.000525068 0.001589082 7 1 -0.001146548 -0.000314739 0.000398707 8 1 0.000650964 -0.000030112 0.000292011 9 1 0.000575912 -0.000173375 -0.000039547 10 1 -0.000051291 -0.000264985 -0.000349752 11 6 -0.001908457 0.000525295 -0.000161042 12 6 0.006083845 -0.005905822 -0.005059505 13 8 -0.000000803 0.000668475 0.000349731 14 8 -0.001590435 0.003316444 0.003142867 15 8 -0.000273558 -0.000147441 0.000493715 16 8 -0.002496432 -0.000400288 0.001981022 17 6 0.000445587 0.000241110 -0.001007911 18 1 0.000131859 -0.001160453 0.001069105 19 1 -0.000005063 0.000435392 0.000218413 20 1 -0.000588645 0.000045612 0.000005692 21 6 0.000492809 0.000545892 -0.000938171 22 1 0.001180713 -0.000470440 0.000155475 23 1 -0.000152991 0.000044075 0.001017713 24 1 -0.000548154 -0.000433456 0.000128685 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083845 RMS 0.001589654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004607953 RMS 0.000886207 Search for a local minimum. Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.15D-03 DEPred=-1.59D-03 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 1.2000D+00 1.5651D+00 Trust test= 7.22D-01 RLast= 5.22D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00232 0.00295 0.00834 0.01294 Eigenvalues --- 0.01295 0.01760 0.02221 0.02359 0.02701 Eigenvalues --- 0.03172 0.03728 0.04071 0.04698 0.04914 Eigenvalues --- 0.04943 0.05056 0.05954 0.06179 0.06259 Eigenvalues --- 0.06393 0.06847 0.08270 0.09475 0.10435 Eigenvalues --- 0.10464 0.11017 0.11044 0.14207 0.15336 Eigenvalues --- 0.15794 0.15996 0.16000 0.16065 0.16153 Eigenvalues --- 0.19594 0.20798 0.23287 0.24755 0.24989 Eigenvalues --- 0.25271 0.25755 0.26749 0.26880 0.28172 Eigenvalues --- 0.28570 0.29348 0.31785 0.32513 0.32577 Eigenvalues --- 0.32588 0.32596 0.32601 0.32680 0.36116 Eigenvalues --- 0.37100 0.37211 0.37230 0.37235 0.37253 Eigenvalues --- 0.38782 0.41158 0.41978 0.55022 0.80490 Eigenvalues --- 0.84914 RFO step: Lambda=-2.14941654D-03 EMin= 1.23310261D-03 Quartic linear search produced a step of -0.08273. Iteration 1 RMS(Cart)= 0.07908707 RMS(Int)= 0.00829579 Iteration 2 RMS(Cart)= 0.01059554 RMS(Int)= 0.00056894 Iteration 3 RMS(Cart)= 0.00024413 RMS(Int)= 0.00054004 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00054004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92971 0.00461 -0.00071 0.02494 0.02418 2.95389 R2 2.93314 -0.00001 0.00010 -0.00111 -0.00104 2.93209 R3 2.10646 -0.00052 -0.00017 -0.00049 -0.00066 2.10580 R4 2.84855 0.00161 0.00020 0.00728 0.00748 2.85603 R5 2.93272 0.00052 -0.00012 0.00295 0.00286 2.93558 R6 2.11234 -0.00114 -0.00023 -0.00207 -0.00229 2.11004 R7 2.83745 0.00304 0.00004 0.01448 0.01452 2.85197 R8 2.91625 -0.00010 0.00006 -0.00147 -0.00136 2.91489 R9 2.07342 -0.00099 0.00019 -0.00408 -0.00389 2.06953 R10 2.07704 0.00047 -0.00014 0.00233 0.00219 2.07923 R11 2.07007 -0.00025 0.00015 -0.00154 -0.00139 2.06868 R12 2.08064 -0.00037 -0.00009 -0.00063 -0.00072 2.07992 R13 2.28151 -0.00054 0.00034 -0.00049 -0.00016 2.28136 R14 2.60718 0.00022 -0.00006 0.00426 0.00419 2.61137 R15 2.28146 0.00069 0.00079 -0.00476 -0.00397 2.27749 R16 2.59652 0.00202 0.00000 0.00112 0.00112 2.59764 R17 2.74650 0.00038 -0.00047 0.00519 0.00472 2.75122 R18 2.74504 0.00082 0.00037 -0.00130 -0.00093 2.74411 R19 2.06378 0.00137 -0.00001 0.00360 0.00359 2.06737 R20 2.06659 0.00046 -0.00001 0.00113 0.00112 2.06772 R21 2.06628 0.00057 -0.00013 0.00228 0.00215 2.06843 R22 2.06562 0.00120 -0.00005 0.00303 0.00298 2.06859 R23 2.06351 0.00087 0.00008 0.00164 0.00172 2.06523 R24 2.06815 0.00067 0.00001 0.00136 0.00136 2.06952 A1 1.56601 -0.00053 0.00011 -0.00245 -0.00229 1.56372 A2 1.95617 -0.00029 -0.00052 0.00135 0.00078 1.95695 A3 2.04807 0.00171 0.00024 0.02256 0.02283 2.07090 A4 1.98060 0.00036 0.00038 -0.00422 -0.00390 1.97669 A5 2.02836 -0.00078 -0.00033 -0.01308 -0.01340 2.01496 A6 1.87485 -0.00041 0.00011 -0.00352 -0.00364 1.87121 A7 1.57061 -0.00107 0.00016 -0.00653 -0.00638 1.56422 A8 1.94493 0.00026 -0.00005 0.00526 0.00521 1.95014 A9 2.10263 0.00109 -0.00037 0.01429 0.01391 2.11654 A10 1.96349 0.00068 0.00042 -0.00184 -0.00142 1.96207 A11 1.99318 0.00012 0.00030 -0.00300 -0.00267 1.99052 A12 1.87678 -0.00092 -0.00032 -0.00777 -0.00816 1.86861 A13 1.57073 0.00089 -0.00008 0.00515 0.00509 1.57582 A14 1.99681 -0.00023 -0.00030 0.00014 -0.00015 1.99666 A15 1.99536 -0.00035 0.00013 -0.00151 -0.00142 1.99394 A16 2.02654 -0.00078 -0.00035 -0.00910 -0.00946 2.01708 A17 1.99163 0.00018 0.00031 0.00561 0.00592 1.99755 A18 1.87479 0.00029 0.00023 0.00013 0.00037 1.87517 A19 1.57506 0.00072 -0.00018 0.00387 0.00365 1.57871 A20 1.99478 -0.00012 0.00000 -0.00160 -0.00159 1.99319 A21 1.99362 -0.00033 -0.00001 0.00011 0.00010 1.99372 A22 2.01829 -0.00089 -0.00016 -0.00686 -0.00701 2.01128 A23 1.98856 0.00037 0.00012 0.00402 0.00415 1.99271 A24 1.88371 0.00025 0.00017 0.00066 0.00083 1.88455 A25 2.22646 -0.00002 -0.00108 0.00351 0.00182 2.22828 A26 1.92751 0.00107 0.00058 0.00273 0.00269 1.93021 A27 2.12754 -0.00105 -0.00034 -0.00192 -0.00288 2.12466 A28 2.23656 -0.00078 -0.00147 0.00999 0.00510 2.24166 A29 1.91031 0.00161 0.00175 0.01216 0.01050 1.92081 A30 2.12599 -0.00040 0.00057 -0.00244 -0.00528 2.12071 A31 2.02932 0.00039 -0.00048 0.00784 0.00735 2.03667 A32 2.04657 -0.00021 0.00032 -0.00479 -0.00447 2.04209 A33 1.90082 0.00138 -0.00015 0.01066 0.01050 1.91132 A34 1.79214 -0.00033 0.00002 -0.00066 -0.00065 1.79149 A35 1.91419 -0.00014 -0.00027 0.00117 0.00088 1.91507 A36 1.95793 -0.00026 0.00004 -0.00272 -0.00269 1.95523 A37 1.93318 -0.00030 0.00009 -0.00222 -0.00215 1.93103 A38 1.95969 -0.00027 0.00024 -0.00533 -0.00510 1.95458 A39 1.91290 0.00072 0.00003 0.00411 0.00414 1.91704 A40 1.90110 0.00062 0.00016 0.00223 0.00239 1.90349 A41 1.78846 -0.00039 0.00035 -0.00388 -0.00354 1.78492 A42 1.93563 -0.00025 -0.00020 0.00067 0.00046 1.93608 A43 1.95604 -0.00013 -0.00001 -0.00097 -0.00098 1.95506 A44 1.96331 -0.00050 -0.00028 -0.00212 -0.00240 1.96091 D1 0.02767 0.00001 -0.00036 -0.00089 -0.00124 0.02643 D2 -1.96673 -0.00031 -0.00088 0.00299 0.00216 -1.96456 D3 2.09402 -0.00022 -0.00001 -0.00433 -0.00436 2.08966 D4 2.04077 0.00011 0.00001 -0.00636 -0.00639 2.03438 D5 0.04638 -0.00021 -0.00051 -0.00248 -0.00299 0.04339 D6 -2.17606 -0.00012 0.00036 -0.00980 -0.00951 -2.18557 D7 -2.06081 0.00073 -0.00011 0.00924 0.00914 -2.05167 D8 2.22797 0.00041 -0.00063 0.01312 0.01255 2.24052 D9 0.00554 0.00050 0.00024 0.00580 0.00602 0.01157 D10 -0.02783 -0.00001 0.00036 0.00086 0.00121 -0.02662 D11 2.03983 -0.00067 0.00009 -0.00527 -0.00519 2.03464 D12 -2.06184 -0.00072 0.00032 -0.00563 -0.00531 -2.06715 D13 -2.01863 0.00050 0.00081 0.00132 0.00215 -2.01648 D14 0.04903 -0.00016 0.00054 -0.00481 -0.00425 0.04478 D15 2.23054 -0.00020 0.00077 -0.00517 -0.00437 2.22617 D16 2.07779 0.00143 0.00060 0.02168 0.02227 2.10006 D17 -2.13774 0.00077 0.00033 0.01556 0.01587 -2.12187 D18 0.04378 0.00073 0.00056 0.01520 0.01575 0.05952 D19 -1.94063 -0.00044 -0.00749 0.03210 0.02454 -1.91609 D20 1.26285 -0.00031 0.00098 -0.04746 -0.04659 1.21626 D21 2.52047 -0.00034 -0.00756 0.02944 0.02200 2.54247 D22 -0.55923 -0.00021 0.00090 -0.05012 -0.04913 -0.60836 D23 0.28096 0.00014 -0.00791 0.04861 0.04070 0.32166 D24 -2.79874 0.00027 0.00055 -0.03095 -0.03044 -2.82917 D25 -0.02783 -0.00001 0.00036 0.00090 0.00125 -0.02658 D26 -2.10305 0.00046 0.00087 0.00844 0.00930 -2.09375 D27 2.00782 0.00057 0.00070 0.00944 0.01014 2.01796 D28 1.94958 -0.00009 0.00046 0.00339 0.00384 1.95342 D29 -0.12564 0.00038 0.00096 0.01094 0.01190 -0.11374 D30 -2.29795 0.00049 0.00079 0.01194 0.01273 -2.28522 D31 -2.18806 -0.00070 0.00060 -0.01092 -0.01032 -2.19838 D32 2.01991 -0.00022 0.00111 -0.00337 -0.00226 2.01764 D33 -0.15241 -0.00012 0.00094 -0.00237 -0.00143 -0.15384 D34 -2.57267 0.00262 -0.00922 0.26450 0.25542 -2.31725 D35 0.72266 -0.00053 -0.02071 0.11901 0.09816 0.82082 D36 -0.73450 0.00197 -0.00902 0.26264 0.25372 -0.48077 D37 2.56083 -0.00118 -0.02051 0.11715 0.09646 2.65730 D38 1.45745 0.00222 -0.00851 0.25206 0.24373 1.70118 D39 -1.53041 -0.00093 -0.02000 0.10657 0.08647 -1.44394 D40 0.02780 0.00005 -0.00037 -0.00065 -0.00102 0.02678 D41 -2.01917 0.00003 -0.00023 0.00080 0.00059 -2.01858 D42 2.06631 0.00013 -0.00044 0.00233 0.00190 2.06821 D43 2.07680 0.00008 -0.00084 0.00004 -0.00081 2.07599 D44 0.02983 0.00006 -0.00070 0.00149 0.00079 0.03062 D45 -2.16787 0.00016 -0.00092 0.00302 0.00210 -2.16577 D46 -2.01119 -0.00004 -0.00054 -0.00281 -0.00337 -2.01456 D47 2.22503 -0.00006 -0.00040 -0.00136 -0.00177 2.22326 D48 0.02732 0.00004 -0.00061 0.00017 -0.00046 0.02687 D49 -3.11788 -0.00031 0.00161 -0.04144 -0.03989 3.12542 D50 0.08150 -0.00023 0.00960 -0.11593 -0.10627 -0.02477 D51 3.13282 0.00086 0.00216 0.04834 0.05004 -3.10033 D52 0.13342 -0.00200 -0.00845 -0.08741 -0.09540 0.03802 D53 1.07049 0.00014 -0.00068 0.00874 0.00807 1.07857 D54 -3.13424 0.00029 -0.00068 0.01005 0.00937 -3.12487 D55 -1.04767 -0.00027 -0.00053 0.00406 0.00352 -1.04415 D56 -0.95338 -0.00015 -0.00026 0.00183 0.00156 -0.95182 D57 1.16717 0.00037 -0.00038 0.00660 0.00623 1.17339 D58 -3.03317 -0.00013 -0.00045 0.00315 0.00270 -3.03046 Item Value Threshold Converged? Maximum Force 0.004608 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.351458 0.001800 NO RMS Displacement 0.080774 0.001200 NO Predicted change in Energy=-1.408369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145488 0.229491 0.086194 2 6 0 0.416276 0.168311 0.109236 3 6 0 0.467945 1.718948 0.031591 4 6 0 -1.072223 1.774848 -0.031963 5 1 0 -1.571422 -0.261298 -0.819050 6 1 0 0.824628 -0.317882 -0.809258 7 1 0 0.991805 2.110743 -0.846710 8 1 0 0.904967 2.201426 0.918636 9 1 0 -1.486770 2.173880 -0.963250 10 1 0 -1.538624 2.314608 0.806217 11 6 0 -1.909003 -0.295061 1.280371 12 6 0 1.160153 -0.413652 1.286369 13 8 0 -2.587131 -1.291904 1.342658 14 8 0 2.107018 0.044130 1.874910 15 8 0 -1.731536 0.532706 2.372568 16 8 0 0.599647 -1.614611 1.651177 17 6 0 -2.428976 0.160789 3.595207 18 1 0 -2.074380 -0.816713 3.935213 19 1 0 -2.147251 0.962159 4.284909 20 1 0 -3.507953 0.137677 3.412593 21 6 0 1.168623 -2.283514 2.807676 22 1 0 2.246759 -2.412607 2.669032 23 1 0 0.958126 -1.691449 3.701835 24 1 0 0.637124 -3.241033 2.807542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563132 0.000000 3 C 2.196504 1.553440 0.000000 4 C 1.551598 2.194660 1.542492 0.000000 5 H 1.114343 2.235447 2.967151 2.239329 0.000000 6 H 2.232221 1.116586 2.232247 2.929463 2.396738 7 H 2.996237 2.240113 1.095146 2.244292 3.492488 8 H 2.964094 2.242210 1.100282 2.234925 3.900906 9 H 2.235722 2.965488 2.239996 1.094701 2.440912 10 H 2.240692 2.985635 2.231855 1.100644 3.045959 11 C 1.511346 2.644465 3.356421 2.589777 2.126656 12 C 2.677692 1.509197 2.569359 3.392792 3.452174 13 O 2.443702 3.560058 4.485267 3.686394 2.601307 14 O 3.716538 2.447781 2.981509 4.091347 4.569641 15 O 2.379684 3.141426 3.424187 2.785566 3.292796 16 O 2.982513 2.364322 3.708506 4.137215 3.556265 17 C 3.737009 4.499724 4.849677 4.195513 4.516550 18 H 4.095404 4.670305 5.303891 4.843449 4.812948 19 H 4.378303 4.963680 5.050019 4.522338 5.280040 20 H 4.081005 5.129589 5.453380 4.525271 4.670775 21 C 4.367697 3.722775 4.921107 5.436474 4.974972 22 H 5.015882 4.069934 5.214405 5.987136 5.601191 23 H 4.603050 4.081553 5.034061 5.484413 5.374230 24 H 4.756888 4.353534 5.686470 6.011965 5.187356 6 7 8 9 10 6 H 0.000000 7 H 2.434661 0.000000 8 H 3.055975 1.769804 0.000000 9 H 3.402228 2.482116 3.043461 0.000000 10 H 3.889052 3.029323 2.448793 1.775812 0.000000 11 C 3.440902 4.327476 3.779118 3.362705 2.678130 12 C 2.124477 3.309220 2.653109 4.331548 3.867474 13 O 4.149646 5.401863 4.957610 4.305771 3.793952 14 O 2.996720 3.594691 2.648266 5.050375 4.425819 15 O 4.169112 4.502281 3.442339 3.725727 2.380303 16 O 2.790316 4.502387 3.897689 5.053813 4.552464 17 C 5.496761 5.935881 4.737448 5.071471 3.634574 18 H 5.582391 6.390483 5.204365 5.769218 4.459016 19 H 6.034991 6.124249 4.709949 5.426571 3.781646 20 H 6.066533 6.502497 5.472911 5.232524 3.925619 21 C 4.130890 5.717980 4.873672 6.413997 5.698926 22 H 4.302189 5.864814 5.114059 6.940358 6.336069 23 H 4.717464 5.928495 4.785760 6.533093 5.537767 24 H 4.654161 6.490059 5.767155 6.931889 6.293197 11 12 13 14 15 11 C 0.000000 12 C 3.071452 0.000000 13 O 1.207242 3.849238 0.000000 14 O 4.073935 1.205196 4.909512 0.000000 15 O 1.381879 3.230680 2.263174 3.901393 0.000000 16 O 2.858677 1.374611 3.217900 2.252475 3.250507 17 C 2.415914 4.306108 2.685015 4.852656 1.455882 18 H 2.710657 4.200124 2.685156 4.740251 2.092925 19 H 3.265673 4.671512 3.732443 4.974904 2.003571 20 H 2.700052 5.159071 2.678852 5.822467 2.096034 21 C 3.969684 2.410566 4.151537 2.677417 4.065875 22 H 4.866491 2.662384 5.136315 2.585675 4.958789 23 H 4.004225 2.740083 4.277172 2.769448 3.734716 24 H 4.182555 3.252939 4.042376 3.717888 4.476702 16 17 18 19 20 16 O 0.000000 17 C 4.012961 0.000000 18 H 3.606090 1.094008 0.000000 19 H 4.595839 1.094190 1.814382 0.000000 20 H 4.800571 1.094566 1.799757 1.814446 0.000000 21 C 1.452121 4.420129 3.733620 4.869459 5.300798 22 H 2.094230 5.416887 4.777272 5.771258 6.338260 23 H 2.083173 3.861944 3.164762 4.126133 4.834794 24 H 1.995954 4.646911 3.808047 5.253778 5.381769 21 22 23 24 21 C 0.000000 22 H 1.094652 0.000000 23 H 1.092872 1.802033 0.000000 24 H 1.095142 1.815599 1.817695 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844752 1.018066 0.846748 2 6 0 -0.646381 1.359471 0.525270 3 6 0 -0.170662 2.420858 -0.504450 4 6 0 1.299718 2.110954 -0.156277 5 1 0 1.110582 1.252367 1.903251 6 1 0 -1.163711 1.818533 1.401852 7 1 0 -0.502608 3.441789 -0.287987 8 1 0 -0.449118 2.197261 -1.545165 9 1 0 1.855106 2.936251 0.300668 10 1 0 1.892375 1.729645 -1.001723 11 6 0 1.347056 -0.377861 0.558221 12 6 0 -1.581437 0.322604 -0.047666 13 8 0 1.647752 -1.233200 1.355347 14 8 0 -2.338083 0.429406 -0.979641 15 8 0 1.422224 -0.595403 -0.804355 16 8 0 -1.470183 -0.852813 0.656301 17 6 0 1.912756 -1.897528 -1.232654 18 1 0 1.238819 -2.679246 -0.869915 19 1 0 1.894318 -1.813498 -2.323457 20 1 0 2.926484 -2.054309 -0.850752 21 6 0 -2.269207 -1.974815 0.196597 22 1 0 -3.322665 -1.682596 0.140965 23 1 0 -1.901644 -2.298175 -0.780493 24 1 0 -2.091194 -2.722427 0.976805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0616180 0.9176666 0.6374305 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6677747946 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998754 0.000356 0.008116 0.049246 Ang= 5.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.268473342781 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9935 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 0.000625837 0.000123267 0.001383423 2 6 0.001107026 -0.000518355 -0.002056861 3 6 -0.000308838 -0.000630508 0.000075056 4 6 0.000264165 0.000115358 0.000795410 5 1 0.001222673 -0.000412808 0.000608856 6 1 -0.001892985 -0.000455284 0.000868319 7 1 -0.000079093 -0.000089268 -0.000270253 8 1 0.000161741 -0.000349147 0.000298473 9 1 0.000001385 0.000168097 -0.000379241 10 1 0.000211781 -0.000150024 -0.000145525 11 6 0.006884630 -0.002577967 0.003224120 12 6 -0.009185962 0.002907790 0.002450649 13 8 -0.001758042 0.002621942 -0.000888999 14 8 0.004446938 0.001949181 -0.000061822 15 8 -0.002966962 -0.000310141 -0.000810999 16 8 -0.000950614 -0.001496088 -0.002886651 17 6 0.000577792 -0.000369715 -0.001949735 18 1 0.000186726 -0.000178320 -0.000218813 19 1 0.000362398 0.000290538 -0.000172132 20 1 0.000312901 0.000023909 -0.000288415 21 6 0.000981353 -0.000449827 -0.000657017 22 1 0.000173113 -0.000051715 0.000297407 23 1 -0.000087227 0.000118347 0.000487221 24 1 -0.000290736 -0.000279261 0.000297529 ------------------------------------------------------------------- Cartesian Forces: Max 0.009185962 RMS 0.001833768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294577 RMS 0.001108486 Search for a local minimum. Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.81D-04 DEPred=-1.41D-03 R= 3.41D-01 Trust test= 3.41D-01 RLast= 5.03D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00232 0.00297 0.00971 0.01295 Eigenvalues --- 0.01295 0.01907 0.02340 0.02382 0.03139 Eigenvalues --- 0.03532 0.03949 0.04207 0.04689 0.04952 Eigenvalues --- 0.04966 0.05120 0.05955 0.06176 0.06253 Eigenvalues --- 0.06441 0.06780 0.08289 0.09457 0.10381 Eigenvalues --- 0.10423 0.10992 0.11048 0.14159 0.15364 Eigenvalues --- 0.15736 0.15995 0.16000 0.16041 0.16166 Eigenvalues --- 0.19647 0.20813 0.23693 0.24923 0.25023 Eigenvalues --- 0.25354 0.25764 0.26774 0.26933 0.28185 Eigenvalues --- 0.28601 0.30335 0.32296 0.32419 0.32582 Eigenvalues --- 0.32596 0.32600 0.32622 0.33762 0.35921 Eigenvalues --- 0.37136 0.37222 0.37231 0.37234 0.37253 Eigenvalues --- 0.38879 0.41364 0.42410 0.54789 0.80719 Eigenvalues --- 0.85031 RFO step: Lambda=-1.01900967D-03 EMin= 1.17086578D-03 Quartic linear search produced a step of -0.36046. Iteration 1 RMS(Cart)= 0.08209482 RMS(Int)= 0.00498171 Iteration 2 RMS(Cart)= 0.00846381 RMS(Int)= 0.00010347 Iteration 3 RMS(Cart)= 0.00006852 RMS(Int)= 0.00010121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95389 -0.00529 -0.00872 -0.00058 -0.00929 2.94460 R2 2.93209 0.00026 0.00038 -0.00063 -0.00026 2.93184 R3 2.10580 -0.00078 0.00024 -0.00147 -0.00123 2.10457 R4 2.85603 -0.00252 -0.00270 -0.00010 -0.00279 2.85324 R5 2.93558 -0.00121 -0.00103 -0.00118 -0.00221 2.93337 R6 2.11004 -0.00121 0.00083 -0.00292 -0.00209 2.10795 R7 2.85197 -0.00352 -0.00523 0.00009 -0.00514 2.84682 R8 2.91489 -0.00068 0.00049 -0.00141 -0.00092 2.91397 R9 2.06953 0.00015 0.00140 -0.00173 -0.00032 2.06920 R10 2.07923 0.00015 -0.00079 0.00213 0.00134 2.08057 R11 2.06868 0.00038 0.00050 0.00014 0.00064 2.06933 R12 2.07992 -0.00027 0.00026 -0.00021 0.00005 2.07996 R13 2.28136 -0.00122 0.00006 -0.00101 -0.00096 2.28040 R14 2.61137 -0.00324 -0.00151 -0.00079 -0.00230 2.60907 R15 2.27749 0.00420 0.00143 0.00243 0.00386 2.28135 R16 2.59764 0.00130 -0.00040 0.00543 0.00502 2.60266 R17 2.75122 -0.00284 -0.00170 -0.00321 -0.00491 2.74631 R18 2.74411 0.00095 0.00033 0.00129 0.00162 2.74573 R19 2.06737 0.00015 -0.00129 0.00103 -0.00027 2.06711 R20 2.06772 0.00020 -0.00041 0.00026 -0.00015 2.06757 R21 2.06843 -0.00026 -0.00077 -0.00005 -0.00082 2.06761 R22 2.06859 0.00014 -0.00107 0.00141 0.00033 2.06893 R23 2.06523 0.00048 -0.00062 0.00074 0.00012 2.06535 R24 2.06952 0.00039 -0.00049 0.00108 0.00059 2.07011 A1 1.56372 0.00032 0.00082 0.00007 0.00086 1.56459 A2 1.95695 -0.00029 -0.00028 -0.00138 -0.00165 1.95531 A3 2.07090 -0.00079 -0.00823 -0.00160 -0.00983 2.06107 A4 1.97669 0.00015 0.00141 0.00127 0.00269 1.97939 A5 2.01496 0.00026 0.00483 0.00220 0.00704 2.02201 A6 1.87121 0.00032 0.00131 -0.00039 0.00093 1.87214 A7 1.56422 0.00125 0.00230 -0.00002 0.00224 1.56646 A8 1.95014 -0.00036 -0.00188 -0.00093 -0.00282 1.94732 A9 2.11654 -0.00191 -0.00502 -0.01198 -0.01698 2.09956 A10 1.96207 0.00001 0.00051 0.00808 0.00858 1.97065 A11 1.99052 -0.00027 0.00096 -0.00115 -0.00024 1.99028 A12 1.86861 0.00121 0.00294 0.00607 0.00896 1.87757 A13 1.57582 -0.00076 -0.00183 0.00055 -0.00132 1.57450 A14 1.99666 0.00018 0.00006 0.00204 0.00208 1.99874 A15 1.99394 0.00004 0.00051 -0.00468 -0.00413 1.98981 A16 2.01708 0.00050 0.00341 -0.00090 0.00253 2.01961 A17 1.99755 0.00000 -0.00213 0.00160 -0.00055 1.99700 A18 1.87517 -0.00001 -0.00013 0.00109 0.00095 1.87611 A19 1.57871 -0.00082 -0.00132 0.00008 -0.00127 1.57744 A20 1.99319 0.00037 0.00057 -0.00112 -0.00052 1.99268 A21 1.99372 0.00016 -0.00004 0.00126 0.00123 1.99495 A22 2.01128 0.00035 0.00253 -0.00298 -0.00045 2.01083 A23 1.99271 0.00002 -0.00150 0.00194 0.00046 1.99317 A24 1.88455 -0.00011 -0.00030 0.00068 0.00037 1.88492 A25 2.22828 -0.00010 -0.00066 0.00281 0.00194 2.23022 A26 1.93021 0.00026 -0.00097 0.00122 0.00004 1.93024 A27 2.12466 -0.00014 0.00104 -0.00378 -0.00295 2.12171 A28 2.24166 -0.00089 -0.00184 0.00454 0.00329 2.24495 A29 1.92081 -0.00176 -0.00379 -0.00798 -0.01117 1.90964 A30 2.12071 0.00266 0.00190 0.00349 0.00599 2.12670 A31 2.03667 -0.00212 -0.00265 -0.00277 -0.00543 2.03124 A32 2.04209 -0.00005 0.00161 0.00190 0.00351 2.04560 A33 1.91132 -0.00031 -0.00378 0.00355 -0.00023 1.91109 A34 1.79149 -0.00055 0.00023 -0.00177 -0.00153 1.78996 A35 1.91507 -0.00035 -0.00032 -0.00207 -0.00239 1.91268 A36 1.95523 0.00036 0.00097 0.00062 0.00159 1.95683 A37 1.93103 0.00030 0.00077 0.00018 0.00096 1.93200 A38 1.95458 0.00045 0.00184 -0.00058 0.00126 1.95584 A39 1.91704 0.00048 -0.00149 0.00450 0.00300 1.92004 A40 1.90349 0.00004 -0.00086 0.00144 0.00057 1.90406 A41 1.78492 0.00019 0.00127 0.00049 0.00176 1.78668 A42 1.93608 -0.00025 -0.00016 -0.00101 -0.00117 1.93491 A43 1.95506 -0.00003 0.00035 -0.00111 -0.00076 1.95430 A44 1.96091 -0.00036 0.00087 -0.00383 -0.00297 1.95794 D1 0.02643 0.00010 0.00045 -0.01272 -0.01229 0.01414 D2 -1.96456 -0.00038 -0.00078 -0.02136 -0.02212 -1.98668 D3 2.08966 0.00003 0.00157 -0.01794 -0.01637 2.07330 D4 2.03438 0.00035 0.00230 -0.01155 -0.00926 2.02512 D5 0.04339 -0.00013 0.00108 -0.02019 -0.01909 0.02430 D6 -2.18557 0.00028 0.00343 -0.01676 -0.01334 -2.19891 D7 -2.05167 -0.00017 -0.00330 -0.01488 -0.01819 -2.06986 D8 2.24052 -0.00066 -0.00452 -0.02352 -0.02802 2.21250 D9 0.01157 -0.00025 -0.00217 -0.02010 -0.02227 -0.01071 D10 -0.02662 -0.00010 -0.00044 0.01281 0.01238 -0.01424 D11 2.03464 -0.00004 0.00187 0.00922 0.01109 2.04574 D12 -2.06715 0.00026 0.00192 0.01029 0.01222 -2.05493 D13 -2.01648 0.00005 -0.00078 0.01407 0.01330 -2.00318 D14 0.04478 0.00011 0.00153 0.01048 0.01201 0.05679 D15 2.22617 0.00040 0.00158 0.01155 0.01314 2.23931 D16 2.10006 -0.00075 -0.00803 0.01165 0.00363 2.10369 D17 -2.12187 -0.00069 -0.00572 0.00807 0.00234 -2.11953 D18 0.05952 -0.00039 -0.00568 0.00914 0.00347 0.06299 D19 -1.91609 -0.00104 -0.00885 -0.07833 -0.08720 -2.00329 D20 1.21626 0.00121 0.01679 -0.04640 -0.02958 1.18669 D21 2.54247 -0.00113 -0.00793 -0.07892 -0.08688 2.45559 D22 -0.60836 0.00112 0.01771 -0.04699 -0.02926 -0.63762 D23 0.32166 -0.00180 -0.01467 -0.08195 -0.09665 0.22501 D24 -2.82917 0.00046 0.01097 -0.05002 -0.03902 -2.86819 D25 -0.02658 -0.00011 -0.00045 0.01279 0.01236 -0.01423 D26 -2.09375 -0.00033 -0.00335 0.01300 0.00966 -2.08409 D27 2.01796 -0.00049 -0.00365 0.01376 0.01011 2.02807 D28 1.95342 0.00005 -0.00138 0.01315 0.01177 1.96519 D29 -0.11374 -0.00016 -0.00429 0.01336 0.00907 -0.10467 D30 -2.28522 -0.00033 -0.00459 0.01412 0.00952 -2.27570 D31 -2.19838 0.00147 0.00372 0.02674 0.03048 -2.16790 D32 2.01764 0.00125 0.00082 0.02695 0.02778 2.04543 D33 -0.15384 0.00109 0.00052 0.02771 0.02823 -0.12560 D34 -2.31725 -0.00132 -0.09207 0.21177 0.11964 -2.19761 D35 0.82082 0.00136 -0.03538 0.22462 0.18926 1.01008 D36 -0.48077 -0.00105 -0.09146 0.20337 0.11186 -0.36891 D37 2.65730 0.00162 -0.03477 0.21621 0.18148 2.83878 D38 1.70118 -0.00031 -0.08786 0.21764 0.12976 1.83094 D39 -1.44394 0.00236 -0.03117 0.23049 0.19938 -1.24456 D40 0.02678 0.00006 0.00037 -0.01289 -0.01249 0.01429 D41 -2.01858 0.00000 -0.00021 -0.01092 -0.01111 -2.02970 D42 2.06821 -0.00017 -0.00068 -0.01097 -0.01165 2.05656 D43 2.07599 -0.00002 0.00029 -0.01050 -0.01019 2.06580 D44 0.03062 -0.00009 -0.00029 -0.00853 -0.00881 0.02181 D45 -2.16577 -0.00025 -0.00076 -0.00858 -0.00935 -2.17512 D46 -2.01456 0.00041 0.00122 -0.00829 -0.00705 -2.02161 D47 2.22326 0.00034 0.00064 -0.00632 -0.00567 2.21759 D48 0.02687 0.00018 0.00017 -0.00637 -0.00621 0.02066 D49 3.12542 -0.00046 0.01438 0.01742 0.03190 -3.12587 D50 -0.02477 0.00164 0.03831 0.04717 0.08538 0.06061 D51 -3.10033 -0.00176 -0.01804 -0.01122 -0.02915 -3.12949 D52 0.03802 0.00069 0.03439 0.00059 0.03487 0.07289 D53 1.07857 -0.00006 -0.00291 0.00283 -0.00008 1.07848 D54 -3.12487 -0.00008 -0.00338 0.00422 0.00084 -3.12403 D55 -1.04415 -0.00001 -0.00127 0.00165 0.00039 -1.04377 D56 -0.95182 0.00003 -0.00056 -0.00095 -0.00151 -0.95333 D57 1.17339 0.00005 -0.00224 0.00155 -0.00069 1.17270 D58 -3.03046 -0.00025 -0.00097 -0.00195 -0.00293 -3.03339 Item Value Threshold Converged? Maximum Force 0.005295 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.319550 0.001800 NO RMS Displacement 0.082224 0.001200 NO Predicted change in Energy=-9.031234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156430 0.235757 0.092012 2 6 0 0.399258 0.164574 0.145004 3 6 0 0.467798 1.709447 0.010057 4 6 0 -1.070939 1.776972 -0.064137 5 1 0 -1.567757 -0.277888 -0.806481 6 1 0 0.815938 -0.367738 -0.742303 7 1 0 1.002289 2.064836 -0.877066 8 1 0 0.904026 2.216569 0.884533 9 1 0 -1.476252 2.155152 -1.008498 10 1 0 -1.537886 2.342048 0.756912 11 6 0 -1.932078 -0.262846 1.287615 12 6 0 1.094086 -0.375971 1.367498 13 8 0 -2.679146 -1.208964 1.342043 14 8 0 1.954263 0.143192 2.036815 15 8 0 -1.732390 0.563856 2.375230 16 8 0 0.660966 -1.660726 1.609744 17 6 0 -2.408081 0.187037 3.605469 18 1 0 -2.047597 -0.791759 3.934941 19 1 0 -2.114937 0.986598 4.292383 20 1 0 -3.489123 0.164718 3.438218 21 6 0 1.215688 -2.341563 2.767281 22 1 0 2.309344 -2.335475 2.717009 23 1 0 0.865054 -1.845529 3.675858 24 1 0 0.806222 -3.352306 2.663568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558217 0.000000 3 C 2.194675 1.552270 0.000000 4 C 1.551462 2.192042 1.542004 0.000000 5 H 1.113692 2.229404 2.959683 2.240615 0.000000 6 H 2.224977 1.115478 2.236502 2.935982 2.386252 7 H 2.990771 2.240373 1.094975 2.245438 3.478287 8 H 2.966005 2.238834 1.100989 2.234660 3.897635 9 H 2.235505 2.968249 2.239517 1.095041 2.443127 10 H 2.241442 2.977978 2.231759 1.100669 3.051091 11 C 1.509868 2.631230 3.358794 2.594157 2.125604 12 C 2.658176 1.506475 2.565902 3.372251 3.438199 13 O 2.443043 3.577160 4.493837 3.671442 2.591957 14 O 3.669774 2.448969 2.961500 4.029278 4.546017 15 O 2.377492 3.110829 3.427427 2.803512 3.295288 16 O 3.033659 2.354925 3.735555 4.197515 3.566172 17 C 3.730065 4.456060 4.849268 4.216853 4.515263 18 H 4.076527 4.611431 5.290365 4.852305 4.793265 19 H 4.373285 4.919111 5.052856 4.549054 5.281737 20 H 4.079656 5.095563 5.458543 4.551205 4.680279 21 C 4.407561 3.718012 4.957046 5.496173 4.977760 22 H 5.051083 4.063728 5.203871 6.006106 5.628549 23 H 4.611085 4.089548 5.121890 5.555010 5.335487 24 H 4.831056 4.344793 5.725120 6.105211 5.208556 6 7 8 9 10 6 H 0.000000 7 H 2.443421 0.000000 8 H 3.054995 1.770851 0.000000 9 H 3.419059 2.483665 3.041885 0.000000 10 H 3.889868 3.033021 2.448463 1.776344 0.000000 11 C 3.418063 4.326021 3.788596 3.365505 2.687473 12 C 2.128072 3.317233 2.643982 4.319557 3.832457 13 O 4.155451 5.403256 4.978224 4.276596 3.775519 14 O 3.046363 3.617966 2.594155 5.009026 4.320675 15 O 4.132899 4.506534 3.450265 3.747992 2.412210 16 O 2.688486 4.492275 3.952015 5.097431 4.645909 17 C 5.441065 5.937160 4.742630 5.102007 3.676356 18 H 5.500567 6.373175 5.202605 5.783451 4.492263 19 H 5.980996 6.132121 4.715974 5.465600 3.830117 20 H 6.024434 6.511905 5.480069 5.271314 3.967051 21 C 4.046352 5.722164 4.941501 6.459372 5.793097 22 H 4.250775 5.829967 5.104311 6.955276 6.365720 23 H 4.659015 6.003241 4.928859 6.590170 5.641823 24 H 4.528542 6.474563 5.846956 7.001845 6.446383 11 12 13 14 15 11 C 0.000000 12 C 3.029331 0.000000 13 O 1.206736 3.864169 0.000000 14 O 3.978670 1.207237 4.876425 0.000000 15 O 1.380659 3.144482 2.259804 3.725976 0.000000 16 O 2.963395 1.377269 3.381138 2.260338 3.356022 17 C 2.408615 4.194123 2.673088 4.636016 1.453285 18 H 2.702116 4.078580 2.701118 4.526798 2.090393 19 H 3.259323 4.550756 3.720663 4.728352 2.000132 20 H 2.689293 5.058263 2.633822 5.620929 2.091736 21 C 4.052025 2.416139 4.299281 2.693155 4.157683 22 H 4.932405 2.671645 5.295715 2.594713 4.985835 23 H 4.004065 2.746012 4.291067 2.797830 3.774054 24 H 4.351585 3.259023 4.299783 3.732201 4.675897 16 17 18 19 20 16 O 0.000000 17 C 4.100755 0.000000 18 H 3.673957 1.093866 0.000000 19 H 4.680867 1.094112 1.815173 0.000000 20 H 4.888640 1.094131 1.799883 1.814792 0.000000 21 C 1.452980 4.497563 3.796623 4.949308 5.372787 22 H 2.097254 5.422779 4.780100 5.752586 6.355575 23 H 2.084378 3.853529 3.108229 4.157089 4.801710 24 H 1.998272 4.872974 4.039440 5.478348 5.605313 21 22 23 24 21 C 0.000000 22 H 1.094828 0.000000 23 H 1.092934 1.801503 0.000000 24 H 1.095455 1.815538 1.816197 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985670 0.876739 0.853904 2 6 0 -0.436130 1.417993 0.516904 3 6 0 0.192695 2.432597 -0.475417 4 6 0 1.600937 1.911107 -0.125158 5 1 0 1.259957 1.057189 1.918102 6 1 0 -0.907765 1.909745 1.400098 7 1 0 0.001299 3.483189 -0.233358 8 1 0 -0.103050 2.275434 -1.524231 9 1 0 2.263381 2.641052 0.351773 10 1 0 2.141161 1.465463 -0.974293 11 6 0 1.284272 -0.572543 0.553706 12 6 0 -1.467066 0.511477 -0.103472 13 8 0 1.530195 -1.454841 1.339381 14 8 0 -2.104535 0.676535 -1.115307 15 8 0 1.306287 -0.791640 -0.809280 16 8 0 -1.674607 -0.574924 0.717216 17 6 0 1.563773 -2.155532 -1.240018 18 1 0 0.770578 -2.811327 -0.869456 19 1 0 1.549501 -2.067313 -2.330474 20 1 0 2.539710 -2.480051 -0.866711 21 6 0 -2.632325 -1.571888 0.270014 22 1 0 -3.594718 -1.096598 0.054263 23 1 0 -2.238256 -2.073404 -0.617508 24 1 0 -2.691479 -2.244130 1.132923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0555755 0.9099040 0.6405563 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3577677814 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997036 0.003414 0.002405 0.076820 Ang= 8.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269436747223 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9935 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 0.000153298 -0.001146162 0.001739748 2 6 0.001086007 0.000170421 -0.002268437 3 6 0.000251004 -0.000136342 0.000487621 4 6 -0.000574159 0.000448442 0.000491315 5 1 0.000530562 -0.000217660 0.000119019 6 1 -0.000831978 -0.000338339 0.000688242 7 1 -0.000260512 -0.000123700 -0.000301226 8 1 0.000177992 -0.000125113 0.000236811 9 1 -0.000075444 0.000102036 -0.000257579 10 1 0.000220551 -0.000313250 -0.000147210 11 6 0.000885036 0.002187427 0.000748364 12 6 -0.000404976 -0.000054108 0.001255031 13 8 0.000203058 -0.000242272 -0.000471823 14 8 -0.000904459 0.000212190 -0.000024235 15 8 0.000323618 -0.001307787 -0.000821149 16 8 -0.000876255 0.000182903 -0.000829752 17 6 -0.000229714 0.000053941 -0.000597903 18 1 0.000102359 -0.000124579 0.000049193 19 1 0.000266443 0.000314196 0.000239147 20 1 -0.000319472 -0.000082702 0.000046199 21 6 0.000665970 0.000324413 -0.000761701 22 1 -0.000034120 0.000175023 -0.000055268 23 1 -0.000139621 0.000107534 0.000366669 24 1 -0.000215188 -0.000066512 0.000068924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268437 RMS 0.000636408 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 0.001799430 RMS 0.000459754 Search for a local minimum. Step number 10 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -9.63D-04 DEPred=-9.03D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 2.0182D+00 1.3399D+00 Trust test= 1.07D+00 RLast= 4.47D-01 DXMaxT set to 1.34D+00 ITU= 1 0 1 0 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00231 0.00308 0.01004 0.01294 Eigenvalues --- 0.01295 0.01939 0.02342 0.02379 0.03149 Eigenvalues --- 0.03498 0.03686 0.04303 0.04678 0.04941 Eigenvalues --- 0.04955 0.05078 0.05970 0.06187 0.06256 Eigenvalues --- 0.06447 0.06886 0.08280 0.09371 0.10387 Eigenvalues --- 0.10405 0.11005 0.11026 0.14180 0.15326 Eigenvalues --- 0.15729 0.15997 0.16009 0.16040 0.16180 Eigenvalues --- 0.19595 0.20855 0.23237 0.24849 0.25200 Eigenvalues --- 0.25239 0.25765 0.26792 0.27134 0.28182 Eigenvalues --- 0.28536 0.29596 0.31863 0.32305 0.32529 Eigenvalues --- 0.32584 0.32596 0.32603 0.32722 0.35922 Eigenvalues --- 0.37100 0.37210 0.37231 0.37240 0.37272 Eigenvalues --- 0.38694 0.41095 0.42205 0.54972 0.81263 Eigenvalues --- 0.85101 RFO step: Lambda=-3.79689440D-04 EMin= 1.15926155D-03 Quartic linear search produced a step of 0.27733. Iteration 1 RMS(Cart)= 0.07984026 RMS(Int)= 0.00459437 Iteration 2 RMS(Cart)= 0.00680080 RMS(Int)= 0.00004615 Iteration 3 RMS(Cart)= 0.00003994 RMS(Int)= 0.00004348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94460 -0.00180 -0.00258 -0.00388 -0.00646 2.93814 R2 2.93184 0.00023 -0.00007 0.00025 0.00017 2.93201 R3 2.10457 -0.00019 -0.00034 -0.00052 -0.00086 2.10371 R4 2.85324 -0.00154 -0.00077 -0.00493 -0.00571 2.84753 R5 2.93337 -0.00043 -0.00061 -0.00091 -0.00151 2.93186 R6 2.10795 -0.00070 -0.00058 -0.00250 -0.00308 2.10487 R7 2.84682 -0.00118 -0.00143 -0.00223 -0.00366 2.84317 R8 2.91397 0.00026 -0.00026 0.00108 0.00083 2.91479 R9 2.06920 0.00008 -0.00009 -0.00035 -0.00044 2.06876 R10 2.08057 0.00020 0.00037 0.00108 0.00145 2.08202 R11 2.06933 0.00029 0.00018 0.00074 0.00092 2.07025 R12 2.07996 -0.00036 0.00001 -0.00141 -0.00140 2.07856 R13 2.28040 0.00004 -0.00026 0.00000 -0.00026 2.28014 R14 2.60907 -0.00152 -0.00064 -0.00435 -0.00499 2.60408 R15 2.28135 -0.00057 0.00107 -0.00216 -0.00110 2.28025 R16 2.60266 -0.00070 0.00139 -0.00102 0.00037 2.60303 R17 2.74631 -0.00018 -0.00136 0.00052 -0.00084 2.74547 R18 2.74573 -0.00045 0.00045 -0.00145 -0.00100 2.74473 R19 2.06711 0.00016 -0.00007 0.00085 0.00078 2.06789 R20 2.06757 0.00045 -0.00004 0.00173 0.00169 2.06926 R21 2.06761 0.00031 -0.00023 0.00138 0.00115 2.06876 R22 2.06893 -0.00003 0.00009 0.00029 0.00038 2.06930 R23 2.06535 0.00040 0.00003 0.00140 0.00144 2.06678 R24 2.07011 0.00014 0.00016 0.00074 0.00090 2.07101 A1 1.56459 0.00016 0.00024 0.00099 0.00122 1.56580 A2 1.95531 -0.00019 -0.00046 -0.00405 -0.00451 1.95080 A3 2.06107 -0.00022 -0.00272 -0.00064 -0.00336 2.05771 A4 1.97939 0.00006 0.00075 0.00341 0.00415 1.98354 A5 2.02201 -0.00004 0.00195 -0.00175 0.00022 2.02223 A6 1.87214 0.00021 0.00026 0.00180 0.00202 1.87416 A7 1.56646 0.00054 0.00062 0.00075 0.00133 1.56779 A8 1.94732 0.00004 -0.00078 -0.00053 -0.00136 1.94596 A9 2.09956 -0.00139 -0.00471 -0.01727 -0.02198 2.07758 A10 1.97065 0.00017 0.00238 0.00963 0.01197 1.98262 A11 1.99028 -0.00003 -0.00007 0.00120 0.00101 1.99128 A12 1.87757 0.00063 0.00248 0.00635 0.00868 1.88625 A13 1.57450 -0.00032 -0.00037 -0.00031 -0.00069 1.57381 A14 1.99874 0.00001 0.00058 -0.00030 0.00027 1.99901 A15 1.98981 0.00005 -0.00115 -0.00220 -0.00333 1.98648 A16 2.01961 0.00025 0.00070 -0.00196 -0.00124 2.01838 A17 1.99700 -0.00010 -0.00015 0.00182 0.00166 1.99866 A18 1.87611 0.00007 0.00026 0.00231 0.00257 1.87868 A19 1.57744 -0.00038 -0.00035 -0.00134 -0.00173 1.57571 A20 1.99268 0.00022 -0.00014 0.00066 0.00053 1.99321 A21 1.99495 -0.00004 0.00034 -0.00135 -0.00101 1.99394 A22 2.01083 0.00020 -0.00012 0.00079 0.00067 2.01150 A23 1.99317 -0.00001 0.00013 -0.00047 -0.00033 1.99284 A24 1.88492 -0.00002 0.00010 0.00126 0.00136 1.88627 A25 2.23022 -0.00077 0.00054 -0.00217 -0.00177 2.22845 A26 1.93024 0.00029 0.00001 0.00004 -0.00009 1.93015 A27 2.12171 0.00048 -0.00082 0.00300 0.00204 2.12375 A28 2.24495 0.00036 0.00091 0.00486 0.00557 2.25052 A29 1.90964 -0.00122 -0.00310 -0.00721 -0.01051 1.89913 A30 2.12670 0.00086 0.00166 0.00342 0.00489 2.13159 A31 2.03124 0.00013 -0.00150 0.00241 0.00090 2.03215 A32 2.04560 -0.00149 0.00097 -0.00750 -0.00652 2.03908 A33 1.91109 -0.00009 -0.00006 0.00009 0.00003 1.91112 A34 1.78996 -0.00019 -0.00042 -0.00181 -0.00224 1.78772 A35 1.91268 0.00025 -0.00066 0.00210 0.00144 1.91412 A36 1.95683 -0.00004 0.00044 -0.00074 -0.00030 1.95652 A37 1.93200 -0.00002 0.00027 -0.00024 0.00002 1.93202 A38 1.95584 0.00009 0.00035 0.00061 0.00095 1.95680 A39 1.92004 -0.00019 0.00083 -0.00119 -0.00036 1.91968 A40 1.90406 0.00009 0.00016 0.00041 0.00057 1.90463 A41 1.78668 -0.00001 0.00049 -0.00055 -0.00007 1.78662 A42 1.93491 0.00001 -0.00032 0.00009 -0.00023 1.93468 A43 1.95430 0.00022 -0.00021 0.00209 0.00187 1.95617 A44 1.95794 -0.00012 -0.00082 -0.00096 -0.00178 1.95616 D1 0.01414 0.00015 -0.00341 -0.00283 -0.00624 0.00790 D2 -1.98668 -0.00028 -0.00613 -0.01355 -0.01963 -2.00631 D3 2.07330 0.00005 -0.00454 -0.00618 -0.01072 2.06258 D4 2.02512 0.00024 -0.00257 0.00060 -0.00200 2.02313 D5 0.02430 -0.00018 -0.00529 -0.01012 -0.01538 0.00892 D6 -2.19891 0.00014 -0.00370 -0.00275 -0.00647 -2.20537 D7 -2.06986 0.00016 -0.00504 -0.00120 -0.00626 -2.07612 D8 2.21250 -0.00026 -0.00777 -0.01192 -0.01964 2.19286 D9 -0.01071 0.00006 -0.00618 -0.00455 -0.01073 -0.02143 D10 -0.01424 -0.00014 0.00343 0.00286 0.00629 -0.00794 D11 2.04574 -0.00006 0.00308 0.00322 0.00630 2.05203 D12 -2.05493 0.00007 0.00339 0.00439 0.00778 -2.04715 D13 -2.00318 -0.00001 0.00369 0.00624 0.00993 -1.99325 D14 0.05679 0.00007 0.00333 0.00660 0.00994 0.06672 D15 2.23931 0.00020 0.00364 0.00777 0.01142 2.25073 D16 2.10369 -0.00032 0.00101 0.00218 0.00318 2.10687 D17 -2.11953 -0.00023 0.00065 0.00254 0.00319 -2.11634 D18 0.06299 -0.00010 0.00096 0.00371 0.00467 0.06766 D19 -2.00329 0.00010 -0.02418 0.01861 -0.00559 -2.00889 D20 1.18669 -0.00016 -0.00820 -0.00211 -0.01032 1.17637 D21 2.45559 0.00006 -0.02410 0.01891 -0.00518 2.45041 D22 -0.63762 -0.00019 -0.00811 -0.00181 -0.00990 -0.64752 D23 0.22501 -0.00016 -0.02680 0.01411 -0.01270 0.21231 D24 -2.86819 -0.00041 -0.01082 -0.00661 -0.01743 -2.88562 D25 -0.01423 -0.00015 0.00343 0.00285 0.00628 -0.00794 D26 -2.08409 -0.00026 0.00268 0.00529 0.00797 -2.07612 D27 2.02807 -0.00041 0.00280 0.00423 0.00703 2.03510 D28 1.96519 0.00018 0.00326 0.00432 0.00759 1.97278 D29 -0.10467 0.00006 0.00252 0.00676 0.00928 -0.09539 D30 -2.27570 -0.00009 0.00264 0.00570 0.00833 -2.26736 D31 -2.16790 0.00115 0.00845 0.02167 0.03016 -2.13774 D32 2.04543 0.00103 0.00771 0.02411 0.03184 2.07727 D33 -0.12560 0.00088 0.00783 0.02304 0.03090 -0.09470 D34 -2.19761 0.00015 0.03318 0.13517 0.16832 -2.02929 D35 1.01008 0.00004 0.05249 0.11661 0.16906 1.17914 D36 -0.36891 -0.00001 0.03102 0.12638 0.15740 -0.21151 D37 2.83878 -0.00012 0.05033 0.10782 0.15814 2.99691 D38 1.83094 0.00068 0.03599 0.14481 0.18084 2.01178 D39 -1.24456 0.00057 0.05529 0.12624 0.18158 -1.06298 D40 0.01429 0.00014 -0.00346 -0.00288 -0.00633 0.00796 D41 -2.02970 0.00004 -0.00308 -0.00311 -0.00618 -2.03588 D42 2.05656 -0.00010 -0.00323 -0.00519 -0.00842 2.04814 D43 2.06580 0.00004 -0.00283 -0.00389 -0.00671 2.05909 D44 0.02181 -0.00006 -0.00244 -0.00412 -0.00656 0.01525 D45 -2.17512 -0.00020 -0.00259 -0.00620 -0.00880 -2.18392 D46 -2.02161 0.00027 -0.00195 -0.00068 -0.00262 -2.02423 D47 2.21759 0.00018 -0.00157 -0.00091 -0.00248 2.21511 D48 0.02066 0.00003 -0.00172 -0.00299 -0.00471 0.01595 D49 -3.12587 -0.00014 0.00885 -0.01980 -0.01093 -3.13680 D50 0.06061 -0.00033 0.02368 -0.03886 -0.01521 0.04540 D51 -3.12949 -0.00034 -0.00809 -0.00375 -0.01184 -3.14132 D52 0.07289 -0.00042 0.00967 -0.02092 -0.01125 0.06165 D53 1.07848 0.00007 -0.00002 0.00012 0.00010 1.07858 D54 -3.12403 -0.00012 0.00023 -0.00166 -0.00142 -3.12545 D55 -1.04377 0.00000 0.00011 -0.00097 -0.00086 -1.04463 D56 -0.95333 0.00006 -0.00042 -0.00034 -0.00076 -0.95409 D57 1.17270 0.00000 -0.00019 -0.00072 -0.00091 1.17179 D58 -3.03339 -0.00010 -0.00081 -0.00192 -0.00273 -3.03613 Item Value Threshold Converged? Maximum Force 0.001799 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.377334 0.001800 NO RMS Displacement 0.079984 0.001200 NO Predicted change in Energy=-2.752276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165571 0.235378 0.104133 2 6 0 0.385628 0.150878 0.167720 3 6 0 0.471616 1.691173 0.002910 4 6 0 -1.066776 1.773691 -0.072344 5 1 0 -1.571549 -0.291355 -0.788631 6 1 0 0.799451 -0.413998 -0.698491 7 1 0 1.008229 2.023394 -0.891592 8 1 0 0.915268 2.207244 0.869346 9 1 0 -1.469047 2.143591 -1.021835 10 1 0 -1.527320 2.352228 0.741925 11 6 0 -1.947241 -0.240090 1.301426 12 6 0 1.037884 -0.370228 1.419379 13 8 0 -2.705514 -1.176649 1.362689 14 8 0 1.770598 0.202942 2.187903 15 8 0 -1.734364 0.590538 2.380167 16 8 0 0.739494 -1.708464 1.551658 17 6 0 -2.426018 0.243763 3.609842 18 1 0 -2.091749 -0.740486 3.951839 19 1 0 -2.114150 1.043811 4.289326 20 1 0 -3.507187 0.247032 3.438029 21 6 0 1.286437 -2.390560 2.711490 22 1 0 2.372655 -2.256520 2.746869 23 1 0 0.815644 -1.993992 3.615512 24 1 0 1.005898 -3.433332 2.524437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554799 0.000000 3 C 2.193164 1.551472 0.000000 4 C 1.551551 2.191034 1.542441 0.000000 5 H 1.113235 2.222772 2.954907 2.243274 0.000000 6 H 2.219731 1.113848 2.243030 2.942932 2.375880 7 H 2.985611 2.239663 1.094741 2.244809 3.467552 8 H 2.967102 2.236389 1.101756 2.236793 3.895656 9 H 2.236331 2.970819 2.240749 1.095528 2.448235 10 H 2.240244 2.972376 2.231341 1.099927 3.055011 11 C 1.506847 2.623056 3.356604 2.591867 2.124173 12 C 2.636635 1.504540 2.564453 3.354284 3.419162 13 O 2.439100 3.570075 4.490831 3.667328 2.588012 14 O 3.600589 2.449896 2.945569 3.953057 4.502669 15 O 2.372761 3.095576 3.424777 2.803629 3.293255 16 O 3.082713 2.344709 3.745385 4.245633 3.581350 17 C 3.725426 4.445468 4.847808 4.212685 4.512542 18 H 4.076146 4.609934 5.298854 4.854452 4.790030 19 H 4.366830 4.902433 5.047636 4.544654 5.278516 20 H 4.074085 5.085093 5.451281 4.539715 4.679874 21 C 4.439167 3.706903 4.965972 5.534287 4.982529 22 H 5.070765 4.049180 5.169869 6.001688 5.649636 23 H 4.607069 4.083216 5.172010 5.598144 5.290949 24 H 4.902304 4.334215 5.736211 6.176758 5.243251 6 7 8 9 10 6 H 0.000000 7 H 2.453927 0.000000 8 H 3.056540 1.772948 0.000000 9 H 3.433933 2.483608 3.043940 0.000000 10 H 3.891101 3.034060 2.450202 1.777013 0.000000 11 C 3.402092 4.320589 3.790790 3.362759 2.685048 12 C 2.131699 3.327295 2.638358 4.308540 3.801445 13 O 4.137013 5.395734 4.980380 4.270691 3.771798 14 O 3.107251 3.657669 2.547040 4.956192 4.193632 15 O 4.111867 4.503255 3.452082 3.749131 2.414592 16 O 2.596615 4.468608 3.978595 5.132139 4.720522 17 C 5.421996 5.934985 4.746553 5.096820 3.671270 18 H 5.485545 6.380261 5.218527 5.783001 4.492995 19 H 5.957566 6.127866 4.714574 5.462061 3.826274 20 H 6.007903 6.503081 5.477104 5.257503 3.952303 21 C 3.971388 5.704611 4.966997 6.487598 5.855805 22 H 4.211931 5.780806 5.057100 6.951459 6.361617 23 H 4.594264 6.040734 5.020133 6.621510 5.712846 24 H 4.421116 6.437788 5.879085 7.057158 6.562564 11 12 13 14 15 11 C 0.000000 12 C 2.990288 0.000000 13 O 1.206596 3.829694 0.000000 14 O 3.847655 1.206657 4.756031 0.000000 15 O 1.378021 3.087320 2.258615 3.531566 0.000000 16 O 3.072016 1.377465 3.490933 2.263063 3.477328 17 C 2.406684 4.144121 2.673085 4.431159 1.452838 18 H 2.701105 4.042902 2.696413 4.349627 2.090336 19 H 3.256348 4.491261 3.720935 4.496033 1.998645 20 H 2.689943 5.011351 2.641323 5.424000 2.092838 21 C 4.131522 2.411031 4.385033 2.689759 4.256989 22 H 4.981646 2.664947 5.373069 2.593042 5.010771 23 H 4.008079 2.740256 4.259320 2.788642 3.835155 24 H 4.518140 3.256499 4.496316 3.731020 4.870461 16 17 18 19 20 16 O 0.000000 17 C 4.250621 0.000000 18 H 3.835855 1.094278 0.000000 19 H 4.817999 1.095005 1.816070 0.000000 20 H 5.041493 1.094740 1.800738 1.816622 0.000000 21 C 1.452450 4.639937 3.958959 5.084138 5.519382 22 H 2.096691 5.479362 4.866336 5.779514 6.427910 23 H 2.084902 3.939030 3.183918 4.273870 4.872428 24 H 1.998109 5.145599 4.345610 5.735359 5.894716 21 22 23 24 21 C 0.000000 22 H 1.095029 0.000000 23 H 1.093694 1.802150 0.000000 24 H 1.095932 1.817247 1.816134 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016290 0.817368 0.870063 2 6 0 -0.363676 1.429678 0.498352 3 6 0 0.340275 2.416468 -0.470030 4 6 0 1.710387 1.817172 -0.092191 5 1 0 1.266143 0.982817 1.942208 6 1 0 -0.838713 1.927248 1.374377 7 1 0 0.201000 3.473673 -0.222284 8 1 0 0.057666 2.281026 -1.526276 9 1 0 2.402739 2.508216 0.401051 10 1 0 2.241257 1.342657 -0.930554 11 6 0 1.242025 -0.643051 0.575429 12 6 0 -1.397022 0.555927 -0.159217 13 8 0 1.425141 -1.535378 1.366691 14 8 0 -1.881934 0.651776 -1.259987 15 8 0 1.272111 -0.864072 -0.784419 16 8 0 -1.815248 -0.395046 0.745299 17 6 0 1.477585 -2.237256 -1.212069 18 1 0 0.652673 -2.859387 -0.851627 19 1 0 1.478878 -2.146568 -2.303311 20 1 0 2.434986 -2.603557 -0.827800 21 6 0 -2.820392 -1.338198 0.287302 22 1 0 -3.691216 -0.798720 -0.099630 23 1 0 -2.385069 -1.979210 -0.484557 24 1 0 -3.053733 -1.895082 1.201905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0593320 0.8974672 0.6457583 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3702717722 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999386 0.007416 0.013033 0.031655 Ang= 4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269712794165 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9935 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 -0.000797430 -0.000540781 0.000197233 2 6 0.001275422 0.000053351 -0.002594855 3 6 0.000591358 -0.000025020 0.000250236 4 6 -0.000403019 0.000468989 -0.000188591 5 1 -0.000121021 0.000018972 -0.000312199 6 1 -0.000049567 0.000058107 0.000088112 7 1 -0.000210507 -0.000071037 -0.000290936 8 1 -0.000104970 0.000001267 0.000098231 9 1 0.000054406 0.000004161 -0.000005446 10 1 0.000065105 -0.000055150 0.000068153 11 6 -0.000309975 0.001565681 0.000664940 12 6 0.001078632 0.000589589 0.001056168 13 8 -0.000390884 -0.001074650 -0.000179295 14 8 -0.000385289 -0.000393088 0.000472202 15 8 0.000071154 -0.000575334 0.000076234 16 8 -0.000294494 0.000171758 0.000049849 17 6 -0.000290206 0.000030392 0.000108110 18 1 0.000003128 0.000063045 0.000066968 19 1 0.000098062 0.000030902 0.000164549 20 1 0.000085431 -0.000014885 0.000033172 21 6 0.000230286 -0.000359189 -0.000144646 22 1 -0.000180015 0.000031568 -0.000021123 23 1 -0.000018831 -0.000075274 0.000132459 24 1 0.000003222 0.000096625 0.000210476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594855 RMS 0.000511869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626811 RMS 0.000322335 Search for a local minimum. Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.76D-04 DEPred=-2.75D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 2.2534D+00 1.2740D+00 Trust test= 1.00D+00 RLast= 4.25D-01 DXMaxT set to 1.34D+00 ITU= 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00120 0.00233 0.00308 0.01004 0.01291 Eigenvalues --- 0.01295 0.01814 0.02349 0.02379 0.03155 Eigenvalues --- 0.03495 0.03726 0.04345 0.04694 0.04936 Eigenvalues --- 0.04943 0.05000 0.05929 0.06197 0.06237 Eigenvalues --- 0.06428 0.06795 0.08278 0.09168 0.10381 Eigenvalues --- 0.10400 0.11004 0.11021 0.14103 0.15325 Eigenvalues --- 0.15729 0.15982 0.15998 0.16040 0.16183 Eigenvalues --- 0.19509 0.20614 0.23530 0.24703 0.24989 Eigenvalues --- 0.25637 0.25866 0.26398 0.27048 0.28193 Eigenvalues --- 0.28676 0.29992 0.32301 0.32486 0.32507 Eigenvalues --- 0.32592 0.32596 0.32619 0.34823 0.35948 Eigenvalues --- 0.37095 0.37211 0.37234 0.37245 0.37265 Eigenvalues --- 0.38928 0.41876 0.42383 0.55037 0.81366 Eigenvalues --- 0.85535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.67477679D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13781 -0.13781 Iteration 1 RMS(Cart)= 0.02841412 RMS(Int)= 0.00038367 Iteration 2 RMS(Cart)= 0.00072812 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93814 0.00140 -0.00089 0.00708 0.00619 2.94433 R2 2.93201 0.00043 0.00002 0.00112 0.00114 2.93314 R3 2.10371 0.00029 -0.00012 0.00067 0.00055 2.10426 R4 2.84753 0.00112 -0.00079 0.00364 0.00286 2.85039 R5 2.93186 -0.00010 -0.00021 -0.00017 -0.00037 2.93148 R6 2.10487 -0.00012 -0.00042 -0.00103 -0.00146 2.10341 R7 2.84317 0.00163 -0.00050 0.00639 0.00589 2.84905 R8 2.91479 0.00050 0.00011 0.00151 0.00163 2.91642 R9 2.06876 0.00011 -0.00006 0.00013 0.00007 2.06883 R10 2.08202 0.00004 0.00020 0.00039 0.00059 2.08261 R11 2.07025 -0.00001 0.00013 -0.00002 0.00010 2.07035 R12 2.07856 -0.00001 -0.00019 -0.00020 -0.00040 2.07817 R13 2.28014 0.00107 -0.00004 0.00110 0.00106 2.28120 R14 2.60408 0.00007 -0.00069 -0.00106 -0.00175 2.60233 R15 2.28025 -0.00012 -0.00015 0.00005 -0.00010 2.28015 R16 2.60303 0.00021 0.00005 0.00069 0.00074 2.60377 R17 2.74547 0.00034 -0.00012 0.00030 0.00019 2.74566 R18 2.74473 0.00030 -0.00014 0.00102 0.00088 2.74562 R19 2.06789 -0.00003 0.00011 0.00017 0.00028 2.06817 R20 2.06926 0.00015 0.00023 0.00058 0.00081 2.07007 R21 2.06876 -0.00009 0.00016 -0.00012 0.00004 2.06880 R22 2.06930 -0.00018 0.00005 -0.00025 -0.00020 2.06911 R23 2.06678 0.00009 0.00020 0.00061 0.00081 2.06759 R24 2.07101 -0.00013 0.00012 -0.00024 -0.00011 2.07090 A1 1.56580 -0.00036 0.00017 -0.00092 -0.00081 1.56500 A2 1.95080 0.00006 -0.00062 -0.00064 -0.00126 1.94954 A3 2.05771 0.00026 -0.00046 0.00566 0.00522 2.06293 A4 1.98354 -0.00004 0.00057 -0.00206 -0.00148 1.98206 A5 2.02223 0.00025 0.00003 -0.00031 -0.00026 2.02197 A6 1.87416 -0.00017 0.00028 -0.00157 -0.00131 1.87285 A7 1.56779 0.00005 0.00018 -0.00086 -0.00075 1.56705 A8 1.94596 0.00014 -0.00019 0.00188 0.00171 1.94766 A9 2.07758 -0.00051 -0.00303 -0.00597 -0.00899 2.06859 A10 1.98262 -0.00003 0.00165 0.00227 0.00393 1.98655 A11 1.99128 0.00001 0.00014 -0.00149 -0.00137 1.98991 A12 1.88625 0.00028 0.00120 0.00352 0.00468 1.89093 A13 1.57381 0.00013 -0.00009 0.00142 0.00126 1.57508 A14 1.99901 -0.00010 0.00004 -0.00021 -0.00014 1.99887 A15 1.98648 0.00001 -0.00046 -0.00058 -0.00103 1.98545 A16 2.01838 -0.00004 -0.00017 -0.00282 -0.00297 2.01540 A17 1.99866 -0.00019 0.00023 -0.00061 -0.00036 1.99830 A18 1.87868 0.00016 0.00035 0.00236 0.00270 1.88138 A19 1.57571 0.00017 -0.00024 0.00060 0.00029 1.57600 A20 1.99321 0.00000 0.00007 -0.00024 -0.00016 1.99305 A21 1.99394 -0.00011 -0.00014 0.00001 -0.00010 1.99384 A22 2.01150 -0.00008 0.00009 -0.00156 -0.00144 2.01006 A23 1.99284 -0.00007 -0.00005 0.00027 0.00024 1.99308 A24 1.88627 0.00008 0.00019 0.00079 0.00096 1.88723 A25 2.22845 -0.00076 -0.00024 -0.00348 -0.00372 2.22473 A26 1.93015 0.00078 -0.00001 0.00417 0.00415 1.93431 A27 2.12375 -0.00001 0.00028 -0.00064 -0.00036 2.12339 A28 2.25052 0.00089 0.00077 0.00292 0.00369 2.25421 A29 1.89913 -0.00050 -0.00145 -0.00141 -0.00286 1.89627 A30 2.13159 -0.00037 0.00067 -0.00130 -0.00062 2.13096 A31 2.03215 0.00059 0.00012 0.00143 0.00155 2.03370 A32 2.03908 0.00027 -0.00090 0.00064 -0.00025 2.03882 A33 1.91112 0.00005 0.00000 0.00070 0.00070 1.91182 A34 1.78772 0.00006 -0.00031 -0.00035 -0.00066 1.78706 A35 1.91412 0.00004 0.00020 0.00049 0.00069 1.91481 A36 1.95652 -0.00014 -0.00004 -0.00115 -0.00119 1.95533 A37 1.93202 -0.00002 0.00000 0.00007 0.00007 1.93209 A38 1.95680 0.00002 0.00013 0.00028 0.00041 1.95721 A39 1.91968 -0.00011 -0.00005 -0.00002 -0.00007 1.91962 A40 1.90463 0.00013 0.00008 0.00104 0.00112 1.90576 A41 1.78662 0.00024 -0.00001 0.00140 0.00140 1.78801 A42 1.93468 -0.00005 -0.00003 -0.00056 -0.00059 1.93409 A43 1.95617 0.00001 0.00026 0.00022 0.00048 1.95665 A44 1.95616 -0.00019 -0.00025 -0.00188 -0.00213 1.95403 D1 0.00790 0.00009 -0.00086 -0.01492 -0.01578 -0.00789 D2 -2.00631 0.00007 -0.00271 -0.01737 -0.02006 -2.02637 D3 2.06258 -0.00001 -0.00148 -0.01894 -0.02041 2.04217 D4 2.02313 -0.00010 -0.00028 -0.01770 -0.01799 2.00514 D5 0.00892 -0.00012 -0.00212 -0.02014 -0.02226 -0.01334 D6 -2.20537 -0.00020 -0.00089 -0.02171 -0.02261 -2.22798 D7 -2.07612 -0.00006 -0.00086 -0.01566 -0.01652 -2.09264 D8 2.19286 -0.00008 -0.00271 -0.01810 -0.02080 2.17206 D9 -0.02143 -0.00017 -0.00148 -0.01967 -0.02115 -0.04258 D10 -0.00794 -0.00009 0.00087 0.01501 0.01587 0.00793 D11 2.05203 -0.00008 0.00087 0.01351 0.01436 2.06640 D12 -2.04715 -0.00007 0.00107 0.01441 0.01548 -2.03167 D13 -1.99325 0.00002 0.00137 0.01655 0.01792 -1.97533 D14 0.06672 0.00002 0.00137 0.01505 0.01642 0.08314 D15 2.25073 0.00004 0.00157 0.01594 0.01753 2.26826 D16 2.10687 0.00008 0.00044 0.02090 0.02133 2.12820 D17 -2.11634 0.00008 0.00044 0.01940 0.01983 -2.09651 D18 0.06766 0.00009 0.00064 0.02029 0.02094 0.08860 D19 -2.00889 0.00002 -0.00077 -0.01224 -0.01303 -2.02191 D20 1.17637 -0.00034 -0.00142 -0.01346 -0.01490 1.16147 D21 2.45041 0.00015 -0.00071 -0.01444 -0.01514 2.43527 D22 -0.64752 -0.00021 -0.00136 -0.01566 -0.01701 -0.66453 D23 0.21231 0.00016 -0.00175 -0.01004 -0.01179 0.20052 D24 -2.88562 -0.00020 -0.00240 -0.01126 -0.01366 -2.89928 D25 -0.00794 -0.00009 0.00087 0.01501 0.01587 0.00793 D26 -2.07612 -0.00009 0.00110 0.01750 0.01861 -2.05751 D27 2.03510 -0.00023 0.00097 0.01490 0.01586 2.05096 D28 1.97278 0.00009 0.00105 0.01711 0.01815 1.99093 D29 -0.09539 0.00009 0.00128 0.01960 0.02088 -0.07451 D30 -2.26736 -0.00006 0.00115 0.01700 0.01813 -2.24923 D31 -2.13774 0.00046 0.00416 0.02262 0.02679 -2.11096 D32 2.07727 0.00047 0.00439 0.02512 0.02952 2.10678 D33 -0.09470 0.00032 0.00426 0.02251 0.02677 -0.06793 D34 -2.02929 0.00027 0.02320 0.03682 0.06002 -1.96926 D35 1.17914 -0.00008 0.02330 0.03321 0.05652 1.23566 D36 -0.21151 0.00004 0.02169 0.03109 0.05277 -0.15874 D37 2.99691 -0.00032 0.02179 0.02749 0.04927 3.04618 D38 2.01178 0.00024 0.02492 0.03585 0.06078 2.07256 D39 -1.06298 -0.00012 0.02502 0.03225 0.05728 -1.00570 D40 0.00796 0.00009 -0.00087 -0.01503 -0.01592 -0.00796 D41 -2.03588 0.00001 -0.00085 -0.01469 -0.01554 -2.05142 D42 2.04814 0.00004 -0.00116 -0.01465 -0.01583 2.03231 D43 2.05909 0.00003 -0.00092 -0.01521 -0.01615 2.04293 D44 0.01525 -0.00004 -0.00090 -0.01487 -0.01577 -0.00053 D45 -2.18392 -0.00002 -0.00121 -0.01484 -0.01606 -2.19998 D46 -2.02423 0.00005 -0.00036 -0.01496 -0.01533 -2.03956 D47 2.21511 -0.00003 -0.00034 -0.01462 -0.01495 2.20017 D48 0.01595 0.00000 -0.00065 -0.01459 -0.01524 0.00071 D49 -3.13680 0.00010 -0.00151 -0.00491 -0.00641 3.13998 D50 0.04540 -0.00021 -0.00210 -0.00595 -0.00805 0.03735 D51 -3.14132 0.00010 -0.00163 -0.00688 -0.00852 3.13335 D52 0.06165 -0.00029 -0.00155 -0.01039 -0.01193 0.04972 D53 1.07858 0.00002 0.00001 -0.00180 -0.00179 1.07679 D54 -3.12545 -0.00008 -0.00020 -0.00300 -0.00319 -3.12865 D55 -1.04463 -0.00001 -0.00012 -0.00264 -0.00276 -1.04739 D56 -0.95409 0.00003 -0.00011 -0.00139 -0.00150 -0.95559 D57 1.17179 -0.00002 -0.00013 -0.00143 -0.00155 1.17024 D58 -3.03613 -0.00006 -0.00038 -0.00240 -0.00277 -3.03890 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.116038 0.001800 NO RMS Displacement 0.028637 0.001200 NO Predicted change in Energy=-5.332299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171478 0.242204 0.105772 2 6 0 0.382242 0.142872 0.166430 3 6 0 0.481888 1.679859 -0.018488 4 6 0 -1.057379 1.780539 -0.066521 5 1 0 -1.582582 -0.276731 -0.789572 6 1 0 0.789163 -0.440263 -0.689903 7 1 0 1.003012 1.995324 -0.928134 8 1 0 0.947441 2.200368 0.834088 9 1 0 -1.470406 2.158734 -1.008158 10 1 0 -1.497027 2.360976 0.757604 11 6 0 -1.962934 -0.228891 1.300265 12 6 0 1.022185 -0.365435 1.433363 13 8 0 -2.740868 -1.150691 1.348549 14 8 0 1.713558 0.224070 2.227325 15 8 0 -1.733002 0.580749 2.390221 16 8 0 0.764162 -1.714148 1.546870 17 6 0 -2.438683 0.238254 3.613226 18 1 0 -2.134646 -0.759691 3.944039 19 1 0 -2.104443 1.019794 4.304207 20 1 0 -3.518860 0.275847 3.439135 21 6 0 1.313195 -2.390960 2.709392 22 1 0 2.393977 -2.224182 2.763776 23 1 0 0.816497 -2.018516 3.610323 24 1 0 1.067303 -3.440089 2.509897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558073 0.000000 3 C 2.194519 1.551275 0.000000 4 C 1.552153 2.192881 1.543304 0.000000 5 H 1.113527 2.224981 2.947007 2.242989 0.000000 6 H 2.223280 1.113076 2.245025 2.954706 2.379464 7 H 2.978388 2.239420 1.094780 2.243595 3.444811 8 H 2.975680 2.235734 1.102068 2.237556 3.895293 9 H 2.236803 2.979205 2.240585 1.095583 2.447826 10 H 2.240549 2.966668 2.232116 1.099718 3.059178 11 C 1.508359 2.631282 3.370400 2.593443 2.124706 12 C 2.635124 1.507654 2.565740 3.343568 3.425510 13 O 2.438778 3.581135 4.501884 3.664515 2.583988 14 O 3.581165 2.454849 2.946185 3.919492 4.496332 15 O 2.376684 3.100200 3.451907 2.816300 3.296814 16 O 3.106570 2.345209 3.748241 4.258390 3.610032 17 C 3.729351 4.455011 4.878248 4.222225 4.514726 18 H 4.082129 4.628140 5.338471 4.868045 4.790104 19 H 4.370575 4.906505 5.080402 4.558326 5.282035 20 H 4.077087 5.093808 5.471050 4.540111 4.683639 21 C 4.459371 3.708590 4.970309 5.543169 5.009814 22 H 5.085323 4.049226 5.161261 5.996685 5.677312 23 H 4.620040 4.089080 5.192129 5.609226 5.305513 24 H 4.934697 4.335754 5.740149 6.197352 5.283485 6 7 8 9 10 6 H 0.000000 7 H 2.456536 0.000000 8 H 3.052955 1.774981 0.000000 9 H 3.458573 2.480102 3.039999 0.000000 10 H 3.894725 3.037368 2.450932 1.777506 0.000000 11 C 3.402865 4.325475 3.819543 3.357403 2.686813 12 C 2.137324 3.339194 2.635918 4.306445 3.773115 13 O 4.137767 5.394194 5.009780 4.256811 3.772024 14 O 3.131463 3.687700 2.536493 4.934461 4.127263 15 O 4.109860 4.527502 3.497069 3.756059 2.427001 16 O 2.574211 4.465745 3.983100 5.149823 4.726791 17 C 5.421836 5.962928 4.799931 5.097352 3.680658 18 H 5.488544 6.416624 5.285168 5.786422 4.505384 19 H 5.953642 6.163223 4.769641 5.469955 3.840067 20 H 6.010060 6.517435 5.517054 5.245935 3.952996 21 C 3.954116 5.706776 4.973011 6.501410 5.855572 22 H 4.205436 5.776609 5.039128 6.954919 6.339425 23 H 4.580782 6.061624 5.052089 6.633981 5.715798 24 H 4.394887 6.431788 5.885360 7.082620 6.580173 11 12 13 14 15 11 C 0.000000 12 C 2.991204 0.000000 13 O 1.207157 3.845048 0.000000 14 O 3.818535 1.206602 4.743851 0.000000 15 O 1.377095 3.066252 2.258043 3.468794 0.000000 16 O 3.115101 1.377856 3.555566 2.262976 3.494799 17 C 2.407146 4.134472 2.673808 4.377445 1.452938 18 H 2.701994 4.052718 2.693874 4.327074 2.091039 19 H 3.256210 4.465021 3.721822 4.418568 1.998517 20 H 2.692662 5.005542 2.647797 5.371160 2.093435 21 C 4.170516 2.411574 4.452594 2.689063 4.267580 22 H 5.010562 2.665849 5.433405 2.597054 5.003912 23 H 4.032910 2.741193 4.303904 2.783270 3.839892 24 H 4.577919 3.257984 4.592629 3.731428 4.901344 16 17 18 19 20 16 O 0.000000 17 C 4.282513 0.000000 18 H 3.880785 1.094427 0.000000 19 H 4.827654 1.095434 1.815819 0.000000 20 H 5.087732 1.094761 1.800920 1.817245 0.000000 21 C 1.452917 4.669720 4.009116 5.084972 5.567149 22 H 2.096972 5.489970 4.903691 5.756049 6.455068 23 H 2.086436 3.960962 3.225718 4.271381 4.908027 24 H 1.999547 5.199951 4.415176 5.759348 5.975329 21 22 23 24 21 C 0.000000 22 H 1.094926 0.000000 23 H 1.094121 1.802050 0.000000 24 H 1.095871 1.817402 1.815134 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017350 0.829654 0.860131 2 6 0 -0.374711 1.429146 0.499068 3 6 0 0.313320 2.431163 -0.464793 4 6 0 1.691407 1.829847 -0.116824 5 1 0 1.277453 1.006863 1.928253 6 1 0 -0.854504 1.910535 1.380545 7 1 0 0.178132 3.484277 -0.197925 8 1 0 0.014766 2.309769 -1.518682 9 1 0 2.393838 2.520940 0.362013 10 1 0 2.203651 1.355368 -0.966444 11 6 0 1.259426 -0.631763 0.575863 12 6 0 -1.391837 0.537341 -0.166635 13 8 0 1.474177 -1.509749 1.376020 14 8 0 -1.840630 0.596072 -1.285127 15 8 0 1.260748 -0.873190 -0.779902 16 8 0 -1.840606 -0.383514 0.754842 17 6 0 1.486194 -2.247510 -1.193963 18 1 0 0.685928 -2.883536 -0.803046 19 1 0 1.454612 -2.172085 -2.286341 20 1 0 2.462013 -2.586880 -0.831875 21 6 0 -2.842586 -1.331884 0.299213 22 1 0 -3.699338 -0.796949 -0.123496 23 1 0 -2.395165 -1.998497 -0.444119 24 1 0 -3.102280 -1.862717 1.222093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0579805 0.8924354 0.6439458 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0140747365 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004379 -0.000334 -0.002639 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269765383966 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9935 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 0.000144534 -0.000044061 0.001192121 2 6 -0.000145598 -0.000443992 -0.001055925 3 6 0.000098491 -0.000213905 0.000842766 4 6 0.000116708 -0.000199603 -0.000648441 5 1 0.000088106 0.000060454 -0.000122159 6 1 -0.000054806 0.000096127 0.000253472 7 1 -0.000104041 -0.000108043 -0.000162600 8 1 -0.000147689 0.000051347 -0.000085773 9 1 -0.000035873 0.000026652 0.000076816 10 1 0.000101722 -0.000094755 0.000123898 11 6 0.000045832 0.000928963 -0.000081773 12 6 0.000479294 0.001040000 0.000015664 13 8 -0.000050963 -0.000642910 -0.000245576 14 8 -0.000402102 -0.000467514 -0.000091103 15 8 0.000147428 -0.000141029 -0.000207390 16 8 -0.000079674 0.000116461 0.000112199 17 6 -0.000181703 -0.000043273 0.000269838 18 1 -0.000012519 0.000089257 -0.000034181 19 1 0.000032776 -0.000042377 0.000022777 20 1 0.000180310 0.000005493 -0.000033439 21 6 -0.000080420 -0.000177368 -0.000008458 22 1 -0.000189132 0.000034151 -0.000085428 23 1 0.000032668 0.000001989 -0.000090682 24 1 0.000016651 0.000167938 0.000043377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192121 RMS 0.000326689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673785 RMS 0.000183700 Search for a local minimum. Step number 12 out of a maximum of 136 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= -5.26D-05 DEPred=-5.33D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.2534D+00 5.5155D-01 Trust test= 9.86D-01 RLast= 1.84D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00142 0.00223 0.00342 0.01007 0.01276 Eigenvalues --- 0.01295 0.01779 0.02335 0.02388 0.03154 Eigenvalues --- 0.03427 0.03684 0.04313 0.04703 0.04821 Eigenvalues --- 0.04947 0.04961 0.05763 0.06195 0.06249 Eigenvalues --- 0.06430 0.06742 0.08289 0.09042 0.10373 Eigenvalues --- 0.10397 0.10994 0.11014 0.13983 0.15320 Eigenvalues --- 0.15730 0.15955 0.16000 0.16066 0.16185 Eigenvalues --- 0.19271 0.20173 0.23324 0.23943 0.25114 Eigenvalues --- 0.25507 0.25767 0.26193 0.27069 0.28293 Eigenvalues --- 0.28672 0.30116 0.32307 0.32470 0.32529 Eigenvalues --- 0.32592 0.32596 0.32623 0.35753 0.36940 Eigenvalues --- 0.37091 0.37190 0.37230 0.37260 0.37566 Eigenvalues --- 0.38966 0.42203 0.42543 0.55045 0.81601 Eigenvalues --- 0.84781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.00705428D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95929 0.08805 -0.04734 Iteration 1 RMS(Cart)= 0.01133113 RMS(Int)= 0.00003796 Iteration 2 RMS(Cart)= 0.00005372 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94433 -0.00047 -0.00056 -0.00003 -0.00058 2.94375 R2 2.93314 -0.00018 -0.00004 -0.00032 -0.00036 2.93278 R3 2.10426 0.00004 -0.00006 0.00015 0.00008 2.10434 R4 2.85039 -0.00038 -0.00039 -0.00085 -0.00123 2.84915 R5 2.93148 -0.00038 -0.00006 -0.00108 -0.00113 2.93035 R6 2.10341 -0.00027 -0.00009 -0.00127 -0.00135 2.10205 R7 2.84905 -0.00042 -0.00041 -0.00015 -0.00056 2.84849 R8 2.91642 -0.00012 -0.00003 0.00004 0.00001 2.91643 R9 2.06883 0.00005 -0.00002 0.00022 0.00020 2.06903 R10 2.08261 -0.00010 0.00004 -0.00037 -0.00032 2.08228 R11 2.07035 -0.00004 0.00004 -0.00011 -0.00008 2.07028 R12 2.07817 0.00000 -0.00005 -0.00027 -0.00032 2.07785 R13 2.28120 0.00051 -0.00006 0.00071 0.00066 2.28185 R14 2.60233 -0.00004 -0.00016 -0.00154 -0.00171 2.60062 R15 2.28015 -0.00052 -0.00005 -0.00060 -0.00065 2.27950 R16 2.60377 -0.00009 -0.00001 -0.00036 -0.00037 2.60340 R17 2.74566 0.00018 -0.00005 0.00045 0.00040 2.74606 R18 2.74562 -0.00021 -0.00008 0.00002 -0.00006 2.74555 R19 2.06817 -0.00010 0.00003 0.00009 0.00012 2.06828 R20 2.07007 -0.00001 0.00005 0.00038 0.00042 2.07049 R21 2.06880 -0.00017 0.00005 -0.00027 -0.00021 2.06859 R22 2.06911 -0.00019 0.00003 -0.00038 -0.00035 2.06876 R23 2.06759 -0.00009 0.00004 0.00029 0.00033 2.06791 R24 2.07090 -0.00017 0.00005 -0.00032 -0.00028 2.07062 A1 1.56500 -0.00006 0.00009 -0.00004 0.00005 1.56505 A2 1.94954 -0.00004 -0.00016 -0.00219 -0.00236 1.94718 A3 2.06293 -0.00003 -0.00037 0.00212 0.00174 2.06467 A4 1.98206 -0.00010 0.00026 -0.00121 -0.00096 1.98110 A5 2.02197 0.00021 0.00002 0.00157 0.00159 2.02355 A6 1.87285 0.00000 0.00015 -0.00034 -0.00018 1.87266 A7 1.56705 0.00017 0.00009 0.00004 0.00013 1.56718 A8 1.94766 0.00010 -0.00013 0.00152 0.00139 1.94905 A9 2.06859 -0.00040 -0.00067 -0.00551 -0.00619 2.06240 A10 1.98655 0.00003 0.00041 0.00306 0.00346 1.99001 A11 1.98991 -0.00012 0.00010 -0.00189 -0.00181 1.98810 A12 1.89093 0.00020 0.00022 0.00245 0.00267 1.89360 A13 1.57508 -0.00011 -0.00008 0.00020 0.00012 1.57519 A14 1.99887 -0.00007 0.00002 -0.00138 -0.00136 1.99751 A15 1.98545 0.00016 -0.00012 0.00152 0.00141 1.98686 A16 2.01540 0.00002 0.00006 -0.00206 -0.00200 2.01341 A17 1.99830 -0.00006 0.00009 -0.00050 -0.00041 1.99789 A18 1.88138 0.00004 0.00001 0.00183 0.00184 1.88322 A19 1.57600 -0.00001 -0.00009 -0.00024 -0.00033 1.57567 A20 1.99305 0.00006 0.00003 0.00096 0.00100 1.99405 A21 1.99384 -0.00008 -0.00004 -0.00124 -0.00129 1.99255 A22 2.01006 0.00012 0.00009 0.00071 0.00080 2.01087 A23 1.99308 -0.00013 -0.00003 -0.00128 -0.00131 1.99177 A24 1.88723 0.00003 0.00003 0.00084 0.00087 1.88810 A25 2.22473 -0.00044 0.00007 -0.00300 -0.00293 2.22180 A26 1.93431 0.00009 -0.00017 0.00146 0.00129 1.93559 A27 2.12339 0.00037 0.00011 0.00165 0.00176 2.12515 A28 2.25421 0.00067 0.00011 0.00217 0.00228 2.25649 A29 1.89627 -0.00064 -0.00038 -0.00204 -0.00243 1.89384 A30 2.13096 -0.00002 0.00026 0.00029 0.00054 2.13150 A31 2.03370 0.00022 -0.00002 0.00101 0.00099 2.03469 A32 2.03882 0.00014 -0.00030 -0.00003 -0.00033 2.03849 A33 1.91182 -0.00002 -0.00003 0.00002 -0.00001 1.91181 A34 1.78706 0.00004 -0.00008 -0.00032 -0.00040 1.78666 A35 1.91481 -0.00009 0.00004 -0.00026 -0.00022 1.91459 A36 1.95533 -0.00002 0.00003 -0.00044 -0.00041 1.95492 A37 1.93209 0.00003 0.00000 0.00025 0.00025 1.93234 A38 1.95721 0.00005 0.00003 0.00071 0.00074 1.95794 A39 1.91962 -0.00015 -0.00001 -0.00093 -0.00095 1.91867 A40 1.90576 -0.00003 -0.00002 0.00008 0.00006 1.90582 A41 1.78801 0.00004 -0.00006 0.00026 0.00020 1.78821 A42 1.93409 0.00005 0.00001 0.00001 0.00003 1.93412 A43 1.95665 0.00006 0.00007 0.00077 0.00084 1.95748 A44 1.95403 0.00002 0.00000 -0.00022 -0.00021 1.95382 D1 -0.00789 0.00016 0.00035 -0.00219 -0.00184 -0.00973 D2 -2.02637 0.00003 -0.00011 -0.00583 -0.00594 -2.03231 D3 2.04217 0.00001 0.00032 -0.00591 -0.00558 2.03659 D4 2.00514 0.00002 0.00064 -0.00393 -0.00329 2.00185 D5 -0.01334 -0.00011 0.00018 -0.00757 -0.00739 -0.02073 D6 -2.22798 -0.00012 0.00061 -0.00765 -0.00703 -2.23502 D7 -2.09264 -0.00005 0.00038 -0.00463 -0.00425 -2.09690 D8 2.17206 -0.00018 -0.00008 -0.00827 -0.00835 2.16371 D9 -0.04258 -0.00020 0.00035 -0.00835 -0.00800 -0.05058 D10 0.00793 -0.00016 -0.00035 0.00219 0.00185 0.00977 D11 2.06640 -0.00002 -0.00029 0.00311 0.00282 2.06922 D12 -2.03167 0.00001 -0.00026 0.00404 0.00378 -2.02789 D13 -1.97533 -0.00007 -0.00026 0.00486 0.00460 -1.97073 D14 0.08314 0.00007 -0.00020 0.00578 0.00558 0.08872 D15 2.26826 0.00010 -0.00017 0.00671 0.00654 2.27479 D16 2.12820 -0.00017 -0.00072 0.00506 0.00434 2.13255 D17 -2.09651 -0.00002 -0.00066 0.00597 0.00532 -2.09119 D18 0.08860 0.00000 -0.00063 0.00691 0.00628 0.09488 D19 -2.02191 0.00019 0.00027 0.01537 0.01563 -2.00628 D20 1.16147 -0.00012 0.00012 0.01222 0.01234 1.17382 D21 2.43527 0.00014 0.00037 0.01300 0.01336 2.44863 D22 -0.66453 -0.00018 0.00022 0.00985 0.01007 -0.65446 D23 0.20052 0.00011 -0.00012 0.01371 0.01359 0.21411 D24 -2.89928 -0.00021 -0.00027 0.01057 0.01030 -2.88899 D25 0.00793 -0.00016 -0.00035 0.00220 0.00185 0.00978 D26 -2.05751 -0.00011 -0.00038 0.00476 0.00438 -2.05313 D27 2.05096 -0.00024 -0.00031 0.00209 0.00177 2.05273 D28 1.99093 0.00004 -0.00038 0.00449 0.00411 1.99504 D29 -0.07451 0.00009 -0.00041 0.00705 0.00664 -0.06787 D30 -2.24923 -0.00004 -0.00034 0.00438 0.00404 -2.24520 D31 -2.11096 0.00023 0.00034 0.00889 0.00923 -2.10173 D32 2.10678 0.00029 0.00031 0.01145 0.01176 2.11854 D33 -0.06793 0.00016 0.00037 0.00878 0.00915 -0.05878 D34 -1.96926 0.00010 0.00552 -0.00471 0.00080 -1.96846 D35 1.23566 -0.00020 0.00570 -0.01230 -0.00661 1.22905 D36 -0.15874 0.00000 0.00530 -0.00918 -0.00387 -0.16261 D37 3.04618 -0.00030 0.00548 -0.01677 -0.01128 3.03490 D38 2.07256 0.00012 0.00609 -0.00453 0.00157 2.07413 D39 -1.00570 -0.00019 0.00626 -0.01211 -0.00585 -1.01155 D40 -0.00796 0.00016 0.00035 -0.00221 -0.00186 -0.00982 D41 -2.05142 0.00006 0.00034 -0.00335 -0.00301 -2.05443 D42 2.03231 0.00003 0.00025 -0.00402 -0.00377 2.02854 D43 2.04293 0.00003 0.00034 -0.00419 -0.00384 2.03909 D44 -0.00053 -0.00007 0.00033 -0.00533 -0.00499 -0.00552 D45 -2.19998 -0.00010 0.00024 -0.00599 -0.00576 -2.20574 D46 -2.03956 0.00005 0.00050 -0.00390 -0.00340 -2.04296 D47 2.20017 -0.00004 0.00049 -0.00505 -0.00455 2.19561 D48 0.00071 -0.00008 0.00040 -0.00571 -0.00532 -0.00461 D49 3.13998 0.00018 -0.00026 0.00413 0.00387 -3.13933 D50 0.03735 -0.00009 -0.00039 0.00132 0.00092 0.03828 D51 3.13335 0.00024 -0.00021 0.00149 0.00128 3.13462 D52 0.04972 -0.00007 -0.00005 -0.00554 -0.00559 0.04413 D53 1.07679 -0.00003 0.00008 -0.00308 -0.00300 1.07379 D54 -3.12865 -0.00005 0.00006 -0.00375 -0.00369 -3.13234 D55 -1.04739 -0.00001 0.00007 -0.00323 -0.00316 -1.05055 D56 -0.95559 0.00001 0.00002 -0.00193 -0.00190 -0.95749 D57 1.17024 -0.00005 0.00002 -0.00245 -0.00243 1.16781 D58 -3.03890 -0.00002 -0.00002 -0.00253 -0.00255 -3.04145 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.051502 0.001800 NO RMS Displacement 0.011347 0.001200 NO Predicted change in Energy=-1.727902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167331 0.243406 0.106788 2 6 0 0.386370 0.144200 0.159715 3 6 0 0.485132 1.680702 -0.024696 4 6 0 -1.054390 1.781991 -0.062290 5 1 0 -1.580142 -0.272825 -0.789388 6 1 0 0.789984 -0.441355 -0.695601 7 1 0 0.998257 1.995282 -0.939309 8 1 0 0.956239 2.201762 0.824265 9 1 0 -1.474244 2.163710 -0.999429 10 1 0 -1.487131 2.358987 0.767662 11 6 0 -1.955003 -0.232822 1.300923 12 6 0 1.024281 -0.361080 1.428530 13 8 0 -2.721579 -1.164624 1.347542 14 8 0 1.715874 0.227353 2.222570 15 8 0 -1.734783 0.579245 2.389936 16 8 0 0.754292 -1.706735 1.547956 17 6 0 -2.434666 0.228953 3.614316 18 1 0 -2.120023 -0.766173 3.943905 19 1 0 -2.105952 1.013284 4.305142 20 1 0 -3.515363 0.256114 3.442236 21 6 0 1.297318 -2.382813 2.713681 22 1 0 2.379573 -2.226292 2.765445 23 1 0 0.805555 -2.000013 3.613187 24 1 0 1.040050 -3.430263 2.520617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557765 0.000000 3 C 2.194024 1.550677 0.000000 4 C 1.551962 2.192587 1.543309 0.000000 5 H 1.113571 2.223033 2.943872 2.242176 0.000000 6 H 2.223468 1.112359 2.246369 2.957375 2.377961 7 H 2.975426 2.238026 1.094886 2.242324 3.437285 8 H 2.976487 2.236054 1.101897 2.237145 3.893672 9 H 2.237293 2.980591 2.241106 1.095544 2.447863 10 H 2.239354 2.963931 2.231081 1.099549 3.059328 11 C 1.507706 2.631830 3.372402 2.594017 2.124034 12 C 2.629746 1.507358 2.563478 3.337090 3.421983 13 O 2.436740 3.575374 4.501323 3.667380 2.581598 14 O 3.576264 2.455579 2.945701 3.913036 4.492861 15 O 2.376458 3.108447 3.460011 2.814772 3.295154 16 O 3.093970 2.342763 3.744383 4.246814 3.601230 17 C 3.729491 4.460908 4.886226 4.223093 4.513824 18 H 4.080483 4.629350 5.340770 4.866036 4.789460 19 H 4.370343 4.914423 5.089859 4.557539 5.280605 20 H 4.079048 5.100098 5.482065 4.546030 4.683108 21 C 4.446056 3.706530 4.966941 5.530112 5.000332 22 H 5.074287 4.047458 5.161239 5.987864 5.668528 23 H 4.606521 4.086543 5.185028 5.592144 5.296923 24 H 4.918836 4.333352 5.736594 6.182692 5.271713 6 7 8 9 10 6 H 0.000000 7 H 2.457635 0.000000 8 H 3.053473 1.776116 0.000000 9 H 3.464882 2.478960 3.038840 0.000000 10 H 3.894651 3.036969 2.449077 1.777894 0.000000 11 C 3.400669 4.324908 3.824883 3.356503 2.687144 12 C 2.138521 3.340625 2.633994 4.302578 3.760678 13 O 4.126575 5.389978 5.013253 4.259333 3.778353 14 O 3.133714 3.692970 2.535862 4.930275 4.113377 15 O 4.115411 4.534152 3.510767 3.750494 2.420865 16 O 2.576045 4.466646 3.980058 5.141584 4.707752 17 C 5.424304 5.969956 4.814000 5.094343 3.679444 18 H 5.486225 6.418339 5.291898 5.782542 4.500633 19 H 5.959015 6.172901 4.786022 5.464523 3.835052 20 H 6.012003 6.526516 5.534848 5.247235 3.960953 21 C 3.955989 5.709771 4.970368 6.491503 5.833079 22 H 4.206142 5.784022 5.040012 6.949697 6.321971 23 H 4.582064 6.060093 5.045364 6.618935 5.688084 24 H 4.397745 6.435011 5.882546 7.071417 6.555525 11 12 13 14 15 11 C 0.000000 12 C 2.984772 0.000000 13 O 1.207504 3.831932 0.000000 14 O 3.812681 1.206257 4.732258 0.000000 15 O 1.376190 3.069356 2.258635 3.472589 0.000000 16 O 3.094144 1.377659 3.523596 2.262839 3.482834 17 C 2.407302 4.134019 2.676312 4.377664 1.453151 18 H 2.701306 4.046956 2.694761 4.320208 2.091263 19 H 3.255903 4.467900 3.724202 4.422799 1.998542 20 H 2.694254 5.004429 2.652609 5.371616 2.093374 21 C 4.146799 2.411134 4.416090 2.688744 4.251145 22 H 4.990721 2.665178 5.399938 2.599150 4.993993 23 H 4.011261 2.739830 4.274540 2.779146 3.821286 24 H 4.547706 3.257727 4.545225 3.731451 4.877799 16 17 18 19 20 16 O 0.000000 17 C 4.264527 0.000000 18 H 3.858357 1.094489 0.000000 19 H 4.814725 1.095658 1.815808 0.000000 20 H 5.066659 1.094649 1.801032 1.817788 0.000000 21 C 1.452885 4.643293 3.975574 5.064432 5.536843 22 H 2.096129 5.470440 4.875149 5.743296 6.432003 23 H 2.086581 3.932852 3.192294 4.246838 4.877465 24 H 1.999569 5.163303 4.371405 5.729482 5.932162 21 22 23 24 21 C 0.000000 22 H 1.094739 0.000000 23 H 1.094293 1.802055 0.000000 24 H 1.095725 1.817639 1.815024 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019037 0.825941 0.857243 2 6 0 -0.369656 1.436353 0.502899 3 6 0 0.321699 2.435638 -0.460459 4 6 0 1.696506 1.821800 -0.121473 5 1 0 1.283520 1.002598 1.924427 6 1 0 -0.845541 1.915241 1.386948 7 1 0 0.197854 3.488476 -0.186655 8 1 0 0.018053 2.321576 -1.513534 9 1 0 2.408557 2.505542 0.353603 10 1 0 2.197748 1.343280 -0.975161 11 6 0 1.249928 -0.636896 0.574446 12 6 0 -1.387654 0.548153 -0.165616 13 8 0 1.447834 -1.515356 1.378938 14 8 0 -1.837811 0.608902 -1.283079 15 8 0 1.258997 -0.879623 -0.780139 16 8 0 -1.828384 -0.379810 0.752309 17 6 0 1.470151 -2.256953 -1.192478 18 1 0 0.660376 -2.883220 -0.805231 19 1 0 1.444117 -2.181406 -2.285219 20 1 0 2.440051 -2.607418 -0.825431 21 6 0 -2.829219 -1.328769 0.295493 22 1 0 -3.690101 -0.793340 -0.117608 23 1 0 -2.383757 -1.987597 -0.456162 24 1 0 -3.080722 -1.868239 1.215456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0553838 0.8992038 0.6461973 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3022341481 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000284 0.000085 0.002041 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269783695590 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9935 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 -0.000067650 0.000279611 0.000355363 2 6 -0.000234317 -0.000358711 -0.000403923 3 6 0.000090967 0.000050326 0.000310695 4 6 0.000090113 -0.000149124 -0.000520401 5 1 -0.000074062 0.000020537 -0.000181171 6 1 0.000105085 0.000095467 0.000104356 7 1 0.000037304 -0.000000440 -0.000077710 8 1 -0.000034412 0.000035772 -0.000101788 9 1 -0.000018865 0.000002204 0.000107525 10 1 -0.000041487 0.000061684 0.000151128 11 6 -0.000221746 -0.000158771 -0.000291972 12 6 0.000147733 0.000675419 0.000031682 13 8 -0.000021366 -0.000200912 0.000025901 14 8 0.000048286 -0.000216149 0.000052518 15 8 0.000148465 0.000146152 0.000196399 16 8 0.000213864 -0.000226615 0.000218959 17 6 -0.000063190 -0.000017872 0.000227805 18 1 -0.000034424 0.000106359 -0.000063899 19 1 -0.000044990 -0.000103409 -0.000045660 20 1 0.000154646 0.000025120 -0.000022521 21 6 -0.000187599 -0.000109023 0.000069346 22 1 -0.000094367 -0.000032459 -0.000027486 23 1 0.000069296 -0.000024056 -0.000142110 24 1 0.000032716 0.000098890 0.000026963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675419 RMS 0.000177403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369020 RMS 0.000093761 Search for a local minimum. Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.83D-05 DEPred=-1.73D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 2.2534D+00 1.5099D-01 Trust test= 1.06D+00 RLast= 5.03D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00137 0.00203 0.00346 0.01017 0.01244 Eigenvalues --- 0.01295 0.02016 0.02308 0.02387 0.03154 Eigenvalues --- 0.03517 0.03840 0.04221 0.04493 0.04818 Eigenvalues --- 0.04943 0.04961 0.05444 0.06207 0.06214 Eigenvalues --- 0.06442 0.06903 0.08284 0.09297 0.10381 Eigenvalues --- 0.10390 0.10999 0.11014 0.13759 0.15279 Eigenvalues --- 0.15696 0.15983 0.16012 0.16051 0.16177 Eigenvalues --- 0.18798 0.19828 0.22924 0.24298 0.25167 Eigenvalues --- 0.25319 0.25787 0.26163 0.27184 0.28293 Eigenvalues --- 0.28678 0.30303 0.32313 0.32449 0.32523 Eigenvalues --- 0.32592 0.32596 0.32754 0.35816 0.37039 Eigenvalues --- 0.37181 0.37206 0.37229 0.37272 0.37622 Eigenvalues --- 0.39539 0.42036 0.44053 0.55683 0.81890 Eigenvalues --- 0.84253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.67677224D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18752 -0.10760 -0.17184 0.09193 Iteration 1 RMS(Cart)= 0.00912934 RMS(Int)= 0.00002524 Iteration 2 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94375 0.00015 0.00098 -0.00039 0.00058 2.94433 R2 2.93278 -0.00002 0.00001 -0.00034 -0.00033 2.93245 R3 2.10434 0.00016 0.00014 0.00048 0.00062 2.10496 R4 2.84915 0.00013 0.00052 -0.00043 0.00010 2.84925 R5 2.93035 0.00004 -0.00010 0.00008 -0.00003 2.93033 R6 2.10205 -0.00009 -0.00009 -0.00049 -0.00057 2.10148 R7 2.84849 0.00024 0.00070 0.00014 0.00084 2.84933 R8 2.91643 0.00005 0.00006 0.00019 0.00024 2.91668 R9 2.06903 0.00008 0.00008 0.00031 0.00039 2.06942 R10 2.08228 -0.00008 -0.00015 -0.00020 -0.00034 2.08194 R11 2.07028 -0.00008 -0.00009 -0.00020 -0.00029 2.06999 R12 2.07785 0.00016 0.00004 0.00047 0.00050 2.07835 R13 2.28185 0.00017 0.00023 0.00011 0.00035 2.28220 R14 2.60062 0.00035 0.00000 0.00054 0.00053 2.60116 R15 2.27950 -0.00004 -0.00003 -0.00018 -0.00021 2.27929 R16 2.60340 0.00029 -0.00004 0.00056 0.00051 2.60391 R17 2.74606 0.00007 0.00017 -0.00003 0.00014 2.74620 R18 2.74555 -0.00010 0.00015 -0.00041 -0.00026 2.74530 R19 2.06828 -0.00013 -0.00003 -0.00046 -0.00048 2.06780 R20 2.07049 -0.00012 -0.00001 -0.00028 -0.00029 2.07020 R21 2.06859 -0.00015 -0.00014 -0.00040 -0.00054 2.06804 R22 2.06876 -0.00010 -0.00012 -0.00033 -0.00045 2.06831 R23 2.06791 -0.00016 -0.00001 -0.00046 -0.00047 2.06745 R24 2.07062 -0.00011 -0.00014 -0.00029 -0.00043 2.07019 A1 1.56505 -0.00005 -0.00017 0.00012 -0.00006 1.56499 A2 1.94718 0.00005 -0.00013 -0.00052 -0.00065 1.94653 A3 2.06467 -0.00007 0.00105 -0.00022 0.00083 2.06550 A4 1.98110 -0.00008 -0.00068 -0.00125 -0.00193 1.97917 A5 2.02355 0.00018 0.00026 0.00193 0.00219 2.02574 A6 1.87266 -0.00003 -0.00032 -0.00013 -0.00045 1.87221 A7 1.56718 0.00001 -0.00016 0.00007 -0.00009 1.56709 A8 1.94905 0.00006 0.00052 0.00100 0.00153 1.95058 A9 2.06240 -0.00002 0.00014 0.00001 0.00015 2.06255 A10 1.99001 -0.00004 -0.00014 0.00002 -0.00012 1.98990 A11 1.98810 -0.00003 -0.00054 -0.00092 -0.00144 1.98666 A12 1.89360 0.00001 0.00008 -0.00013 -0.00003 1.89356 A13 1.57519 -0.00003 0.00019 -0.00022 -0.00004 1.57515 A14 1.99751 -0.00002 -0.00029 -0.00044 -0.00073 1.99678 A15 1.98686 0.00006 0.00049 0.00081 0.00130 1.98815 A16 2.01341 0.00000 -0.00050 0.00003 -0.00047 2.01294 A17 1.99789 0.00000 -0.00026 0.00003 -0.00022 1.99767 A18 1.88322 -0.00002 0.00032 -0.00018 0.00014 1.88336 A19 1.57567 0.00007 0.00012 0.00001 0.00013 1.57580 A20 1.99405 -0.00001 0.00013 0.00046 0.00058 1.99463 A21 1.99255 -0.00003 -0.00016 -0.00072 -0.00087 1.99168 A22 2.01087 0.00005 -0.00003 0.00106 0.00104 2.01190 A23 1.99177 -0.00008 -0.00020 -0.00065 -0.00085 1.99092 A24 1.88810 0.00001 0.00011 -0.00014 -0.00002 1.88807 A25 2.22180 0.00001 -0.00068 0.00014 -0.00055 2.22125 A26 1.93559 -0.00005 0.00058 -0.00056 0.00003 1.93562 A27 2.12515 0.00004 0.00011 0.00046 0.00057 2.12572 A28 2.25649 0.00032 0.00021 0.00155 0.00176 2.25825 A29 1.89384 -0.00015 0.00028 -0.00122 -0.00094 1.89290 A30 2.13150 -0.00017 -0.00040 -0.00038 -0.00078 2.13072 A31 2.03469 0.00001 0.00023 -0.00031 -0.00008 2.03461 A32 2.03849 0.00037 0.00052 0.00109 0.00161 2.04010 A33 1.91181 -0.00003 0.00005 -0.00064 -0.00059 1.91121 A34 1.78666 0.00008 0.00008 0.00038 0.00045 1.78712 A35 1.91459 -0.00009 -0.00012 -0.00057 -0.00069 1.91390 A36 1.95492 0.00000 -0.00014 0.00030 0.00016 1.95508 A37 1.93234 0.00003 0.00005 0.00019 0.00024 1.93258 A38 1.95794 0.00001 0.00008 0.00030 0.00038 1.95832 A39 1.91867 -0.00001 -0.00015 -0.00025 -0.00040 1.91827 A40 1.90582 -0.00004 0.00005 -0.00038 -0.00033 1.90548 A41 1.78821 0.00003 0.00015 0.00016 0.00032 1.78853 A42 1.93412 0.00002 -0.00002 0.00014 0.00012 1.93424 A43 1.95748 -0.00001 0.00002 0.00005 0.00007 1.95756 A44 1.95382 0.00002 -0.00005 0.00025 0.00020 1.95402 D1 -0.00973 0.00004 -0.00103 -0.00135 -0.00238 -0.01211 D2 -2.03231 0.00006 -0.00091 -0.00159 -0.00250 -2.03481 D3 2.03659 0.00001 -0.00169 -0.00238 -0.00407 2.03252 D4 2.00185 -0.00006 -0.00187 -0.00276 -0.00462 1.99723 D5 -0.02073 -0.00004 -0.00175 -0.00300 -0.00475 -0.02548 D6 -2.23502 -0.00009 -0.00253 -0.00378 -0.00631 -2.24133 D7 -2.09690 -0.00012 -0.00154 -0.00363 -0.00517 -2.10206 D8 2.16371 -0.00009 -0.00142 -0.00386 -0.00529 2.15842 D9 -0.05058 -0.00015 -0.00220 -0.00465 -0.00686 -0.05743 D10 0.00977 -0.00004 0.00104 0.00136 0.00239 0.01216 D11 2.06922 0.00005 0.00110 0.00267 0.00377 2.07299 D12 -2.02789 0.00002 0.00123 0.00225 0.00348 -2.02441 D13 -1.97073 -0.00006 0.00138 0.00211 0.00349 -1.96724 D14 0.08872 0.00003 0.00144 0.00342 0.00486 0.09358 D15 2.27479 0.00000 0.00158 0.00300 0.00457 2.27937 D16 2.13255 -0.00010 0.00223 0.00173 0.00396 2.13650 D17 -2.09119 -0.00001 0.00229 0.00304 0.00533 -2.08586 D18 0.09488 -0.00004 0.00242 0.00262 0.00504 0.09993 D19 -2.00628 0.00005 0.00240 -0.00003 0.00238 -2.00390 D20 1.17382 -0.00009 0.00207 -0.00131 0.00077 1.17458 D21 2.44863 0.00004 0.00177 -0.00136 0.00041 2.44905 D22 -0.65446 -0.00010 0.00144 -0.00264 -0.00120 -0.65566 D23 0.21411 0.00004 0.00277 -0.00105 0.00172 0.21583 D24 -2.88899 -0.00010 0.00244 -0.00233 0.00011 -2.88887 D25 0.00978 -0.00004 0.00104 0.00136 0.00239 0.01217 D26 -2.05313 -0.00003 0.00158 0.00154 0.00312 -2.05001 D27 2.05273 -0.00004 0.00095 0.00147 0.00242 2.05515 D28 1.99504 0.00003 0.00152 0.00250 0.00402 1.99906 D29 -0.06787 0.00004 0.00206 0.00269 0.00475 -0.06312 D30 -2.24520 0.00003 0.00144 0.00262 0.00406 -2.24114 D31 -2.10173 -0.00002 0.00110 0.00155 0.00264 -2.09909 D32 2.11854 0.00000 0.00164 0.00174 0.00337 2.12192 D33 -0.05878 -0.00001 0.00102 0.00167 0.00268 -0.05610 D34 -1.96846 0.00002 -0.01053 0.00401 -0.00651 -1.97497 D35 1.22905 -0.00002 -0.01226 0.00504 -0.00722 1.22183 D36 -0.16261 0.00000 -0.01098 0.00350 -0.00747 -0.17009 D37 3.03490 -0.00004 -0.01272 0.00453 -0.00819 3.02671 D38 2.07413 -0.00006 -0.01147 0.00271 -0.00877 2.06536 D39 -1.01155 -0.00011 -0.01321 0.00374 -0.00948 -1.02103 D40 -0.00982 0.00004 -0.00104 -0.00136 -0.00240 -0.01222 D41 -2.05443 0.00001 -0.00124 -0.00215 -0.00339 -2.05782 D42 2.02854 0.00002 -0.00120 -0.00231 -0.00351 2.02503 D43 2.03909 0.00001 -0.00139 -0.00197 -0.00337 2.03572 D44 -0.00552 -0.00003 -0.00159 -0.00276 -0.00435 -0.00987 D45 -2.20574 -0.00002 -0.00155 -0.00292 -0.00447 -2.21021 D46 -2.04296 -0.00001 -0.00162 -0.00216 -0.00379 -2.04675 D47 2.19561 -0.00005 -0.00182 -0.00295 -0.00477 2.19084 D48 -0.00461 -0.00003 -0.00178 -0.00311 -0.00489 -0.00950 D49 -3.13933 0.00006 0.00122 -0.00432 -0.00310 3.14075 D50 0.03828 -0.00007 0.00093 -0.00551 -0.00458 0.03370 D51 3.13462 0.00014 0.00065 0.00521 0.00585 3.14048 D52 0.04413 0.00008 -0.00097 0.00607 0.00510 0.04923 D53 1.07379 -0.00005 -0.00071 -0.00297 -0.00368 1.07011 D54 -3.13234 -0.00002 -0.00082 -0.00271 -0.00353 -3.13587 D55 -1.05055 -0.00001 -0.00073 -0.00243 -0.00316 -1.05371 D56 -0.95749 -0.00003 -0.00041 -0.00249 -0.00290 -0.96039 D57 1.16781 -0.00004 -0.00050 -0.00273 -0.00322 1.16459 D58 -3.04145 -0.00002 -0.00045 -0.00253 -0.00297 -3.04442 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.037324 0.001800 NO RMS Displacement 0.009141 0.001200 NO Predicted change in Energy=-4.958678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166276 0.244995 0.106778 2 6 0 0.387827 0.145166 0.155675 3 6 0 0.486598 1.681482 -0.030141 4 6 0 -1.053165 1.783638 -0.060052 5 1 0 -1.580781 -0.267991 -0.790886 6 1 0 0.790394 -0.440900 -0.699389 7 1 0 0.994884 1.994501 -0.948232 8 1 0 0.962061 2.203914 0.815304 9 1 0 -1.478313 2.168016 -0.993534 10 1 0 -1.480875 2.358717 0.774180 11 6 0 -1.952392 -0.236015 1.300085 12 6 0 1.029388 -0.357456 1.424234 13 8 0 -2.717712 -1.169227 1.343768 14 8 0 1.728553 0.229162 2.212803 15 8 0 -1.730743 0.571876 2.392268 16 8 0 0.750601 -1.700883 1.551400 17 6 0 -2.432204 0.218895 3.615061 18 1 0 -2.122609 -0.779498 3.938650 19 1 0 -2.099426 0.997496 4.310163 20 1 0 -3.512377 0.252586 3.442671 21 6 0 1.287550 -2.375536 2.720591 22 1 0 2.371028 -2.228916 2.770702 23 1 0 0.800005 -1.982631 3.617732 24 1 0 1.020299 -3.421399 2.533874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558073 0.000000 3 C 2.194136 1.550661 0.000000 4 C 1.551788 2.192621 1.543438 0.000000 5 H 1.113898 2.223082 2.941638 2.240910 0.000000 6 H 2.224616 1.112056 2.246039 2.959059 2.379231 7 H 2.973958 2.237671 1.095092 2.242282 3.431862 8 H 2.978118 2.236805 1.101716 2.236966 3.893097 9 H 2.237423 2.982462 2.241811 1.095392 2.446568 10 H 2.238798 2.962162 2.230814 1.099816 3.059249 11 C 1.507757 2.632793 3.375643 2.595685 2.123976 12 C 2.630509 1.507803 2.562634 3.335328 3.424578 13 O 2.436622 3.575411 4.503529 3.668901 2.581005 14 O 3.579892 2.456903 2.946605 3.914105 4.496776 15 O 2.376749 3.110107 3.466395 2.818040 3.295501 16 O 3.089950 2.342552 3.743175 4.241725 3.602058 17 C 3.729786 4.463783 4.893472 4.225710 4.513795 18 H 4.080123 4.633377 5.349363 4.868572 4.787873 19 H 4.370981 4.916570 5.098392 4.561958 5.281207 20 H 4.078288 5.101712 5.485797 4.545428 4.682421 21 C 4.440773 3.707052 4.966633 5.523554 4.999954 22 H 5.072400 4.050643 5.165947 5.986556 5.669825 23 H 4.599498 4.084513 5.179858 5.580781 5.295662 24 H 4.910636 4.333155 5.735712 6.174148 5.269119 6 7 8 9 10 6 H 0.000000 7 H 2.456607 0.000000 8 H 3.052671 1.776229 0.000000 9 H 3.469869 2.479690 3.037863 0.000000 10 H 3.894602 3.037884 2.448182 1.777972 0.000000 11 C 3.400404 4.326265 3.831749 3.356308 2.689151 12 C 2.138657 3.340881 2.633618 4.302577 3.755208 13 O 4.124532 5.389416 5.019769 4.258671 3.781611 14 O 3.132089 3.694162 2.537746 4.931910 4.111577 15 O 4.115846 4.540027 3.521584 3.751671 2.423518 16 O 2.579766 4.468075 3.979194 5.139369 4.697223 17 C 5.425398 5.976734 4.827005 5.093930 3.681640 18 H 5.487407 6.426153 5.307657 5.781815 4.502675 19 H 5.959501 6.182192 4.800228 5.466726 3.839102 20 H 6.012605 6.529142 5.543585 5.242728 3.960256 21 C 3.960586 5.713418 4.970656 6.487571 5.819437 22 H 4.211524 5.793228 5.045666 6.951251 6.314240 23 H 4.584164 6.058348 5.040537 6.609264 5.668818 24 H 4.403432 6.438763 5.882262 7.065919 6.539275 11 12 13 14 15 11 C 0.000000 12 C 2.986833 0.000000 13 O 1.207687 3.834867 0.000000 14 O 3.820837 1.206148 4.741307 0.000000 15 O 1.376473 3.069050 2.259402 3.480861 0.000000 16 O 3.084667 1.377929 3.514963 2.262502 3.468365 17 C 2.407546 4.136970 2.677157 4.390710 1.453226 18 H 2.699328 4.054071 2.690622 4.339054 2.090710 19 H 3.256338 4.466986 3.725113 4.432007 1.998850 20 H 2.694988 5.007382 2.656772 5.383351 2.092728 21 C 4.134321 2.412434 4.403743 2.690127 4.231445 22 H 4.982602 2.667458 5.390209 2.601186 4.981182 23 H 3.999731 2.739570 4.266952 2.779938 3.798941 24 H 4.528332 3.258700 4.523423 3.732466 4.851239 16 17 18 19 20 16 O 0.000000 17 C 4.251410 0.000000 18 H 3.847499 1.094233 0.000000 19 H 4.797361 1.095503 1.815562 0.000000 20 H 5.056276 1.094362 1.800736 1.817653 0.000000 21 C 1.452749 4.622523 3.957295 5.037429 5.519758 22 H 2.095542 5.456716 4.863916 5.724040 6.420580 23 H 2.086037 3.910741 3.176820 4.215130 4.860399 24 H 1.999542 5.132297 4.339459 5.693375 5.905017 21 22 23 24 21 C 0.000000 22 H 1.094501 0.000000 23 H 1.094046 1.801730 0.000000 24 H 1.095497 1.817298 1.814754 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020826 0.828113 0.852842 2 6 0 -0.370767 1.437613 0.507053 3 6 0 0.314491 2.440758 -0.456623 4 6 0 1.691478 1.825404 -0.128831 5 1 0 1.291822 1.006496 1.918445 6 1 0 -0.844309 1.913315 1.393694 7 1 0 0.192621 3.492428 -0.176686 8 1 0 0.005026 2.332091 -1.508384 9 1 0 2.408394 2.507150 0.341423 10 1 0 2.185084 1.347363 -0.987565 11 6 0 1.251435 -0.635052 0.571238 12 6 0 -1.390368 0.550422 -0.161360 13 8 0 1.453453 -1.511852 1.376793 14 8 0 -1.851009 0.617336 -1.274072 15 8 0 1.252650 -0.880249 -0.783220 16 8 0 -1.817974 -0.388005 0.752530 17 6 0 1.466654 -2.257573 -1.194373 18 1 0 0.663887 -2.886296 -0.797360 19 1 0 1.429564 -2.185303 -2.286861 20 1 0 2.441574 -2.601654 -0.835533 21 6 0 -2.812400 -1.343807 0.296416 22 1 0 -3.681759 -0.814031 -0.105435 23 1 0 -2.366043 -1.991578 -0.463910 24 1 0 -3.050927 -1.893084 1.213757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0533859 0.9022755 0.6463104 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3440429985 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000531 -0.001591 -0.001167 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269790192362 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9935 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 0.000069583 0.000116141 0.000130061 2 6 -0.000099265 -0.000159834 0.000022257 3 6 -0.000073902 0.000117972 0.000086831 4 6 0.000059028 -0.000084842 -0.000173833 5 1 -0.000020010 -0.000021466 -0.000074156 6 1 0.000043725 -0.000012786 0.000046881 7 1 0.000017052 0.000012371 0.000000393 8 1 0.000025654 -0.000002524 -0.000061814 9 1 0.000014161 0.000001740 0.000060471 10 1 -0.000025864 0.000045086 0.000060139 11 6 -0.000130824 -0.000295316 -0.000209053 12 6 -0.000084206 0.000209106 0.000037503 13 8 0.000145074 0.000202225 0.000092892 14 8 0.000020756 -0.000027693 -0.000040596 15 8 0.000015900 0.000109626 -0.000044999 16 8 0.000049307 -0.000188491 0.000025840 17 6 0.000073634 -0.000048434 0.000066601 18 1 -0.000031692 -0.000037397 0.000044817 19 1 -0.000029527 -0.000043517 -0.000030185 20 1 0.000010480 0.000035400 0.000007204 21 6 -0.000108499 0.000107411 -0.000017623 22 1 0.000040031 -0.000032823 0.000000390 23 1 0.000022753 -0.000003091 -0.000012316 24 1 -0.000003348 0.000001137 -0.000017706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295316 RMS 0.000086627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244840 RMS 0.000047169 Search for a local minimum. Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -6.50D-06 DEPred=-4.96D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 2.2534D+00 1.0386D-01 Trust test= 1.31D+00 RLast= 3.46D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00143 0.00173 0.00349 0.01110 0.01118 Eigenvalues --- 0.01295 0.01885 0.02308 0.02382 0.03153 Eigenvalues --- 0.03567 0.03801 0.04149 0.04446 0.04837 Eigenvalues --- 0.04955 0.04962 0.05372 0.06197 0.06214 Eigenvalues --- 0.06448 0.06848 0.08285 0.09235 0.10385 Eigenvalues --- 0.10458 0.11012 0.11040 0.13305 0.15272 Eigenvalues --- 0.15897 0.16004 0.16006 0.16051 0.16175 Eigenvalues --- 0.18893 0.19668 0.23147 0.24410 0.25185 Eigenvalues --- 0.25439 0.25829 0.26385 0.27168 0.28655 Eigenvalues --- 0.28711 0.30323 0.32197 0.32362 0.32508 Eigenvalues --- 0.32581 0.32596 0.32618 0.35746 0.37056 Eigenvalues --- 0.37188 0.37222 0.37250 0.37284 0.37568 Eigenvalues --- 0.39680 0.41803 0.45331 0.55379 0.81899 Eigenvalues --- 0.87291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.62331932D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11841 -0.03666 -0.06751 -0.03712 0.02288 Iteration 1 RMS(Cart)= 0.00760289 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94433 -0.00011 0.00026 -0.00011 0.00015 2.94448 R2 2.93245 0.00000 -0.00006 -0.00006 -0.00012 2.93234 R3 2.10496 0.00008 0.00011 0.00028 0.00039 2.10535 R4 2.84925 -0.00006 0.00008 -0.00027 -0.00018 2.84906 R5 2.93033 0.00010 -0.00007 0.00036 0.00029 2.93062 R6 2.10148 -0.00001 -0.00013 -0.00026 -0.00039 2.10109 R7 2.84933 -0.00007 0.00022 0.00002 0.00024 2.84958 R8 2.91668 -0.00004 0.00003 -0.00009 -0.00006 2.91662 R9 2.06942 0.00001 0.00007 0.00007 0.00014 2.06957 R10 2.08194 -0.00004 -0.00009 -0.00018 -0.00027 2.08167 R11 2.06999 -0.00006 -0.00006 -0.00020 -0.00026 2.06973 R12 2.07835 0.00008 0.00006 0.00023 0.00029 2.07864 R13 2.28220 -0.00024 0.00012 -0.00025 -0.00014 2.28206 R14 2.60116 0.00005 0.00001 -0.00003 -0.00002 2.60114 R15 2.27929 -0.00003 -0.00005 -0.00009 -0.00015 2.27914 R16 2.60391 0.00011 0.00003 0.00019 0.00022 2.60413 R17 2.74620 0.00009 0.00007 0.00025 0.00032 2.74652 R18 2.74530 -0.00009 0.00000 -0.00022 -0.00022 2.74508 R19 2.06780 0.00004 -0.00006 0.00013 0.00007 2.06787 R20 2.07020 -0.00006 -0.00003 -0.00011 -0.00014 2.07006 R21 2.06804 -0.00001 -0.00011 -0.00003 -0.00014 2.06790 R22 2.06831 0.00004 -0.00009 0.00009 0.00000 2.06830 R23 2.06745 -0.00002 -0.00005 -0.00001 -0.00006 2.06738 R24 2.07019 0.00000 -0.00010 0.00001 -0.00009 2.07010 A1 1.56499 0.00002 -0.00004 0.00009 0.00005 1.56504 A2 1.94653 0.00003 -0.00018 -0.00017 -0.00036 1.94617 A3 2.06550 -0.00010 0.00039 -0.00018 0.00021 2.06571 A4 1.97917 -0.00003 -0.00042 -0.00031 -0.00073 1.97844 A5 2.02574 0.00005 0.00038 0.00036 0.00074 2.02648 A6 1.87221 0.00002 -0.00013 0.00015 0.00002 1.87223 A7 1.56709 0.00000 -0.00004 -0.00010 -0.00014 1.56695 A8 1.95058 0.00002 0.00035 0.00065 0.00100 1.95158 A9 2.06255 -0.00003 -0.00011 -0.00010 -0.00021 2.06234 A10 1.98990 0.00000 0.00005 0.00041 0.00046 1.99036 A11 1.98666 0.00000 -0.00036 -0.00035 -0.00070 1.98596 A12 1.89356 0.00000 0.00008 -0.00040 -0.00031 1.89325 A13 1.57515 -0.00003 0.00004 -0.00006 -0.00003 1.57512 A14 1.99678 0.00001 -0.00021 -0.00022 -0.00043 1.99636 A15 1.98815 0.00001 0.00033 0.00032 0.00065 1.98880 A16 2.01294 0.00002 -0.00023 -0.00029 -0.00052 2.01242 A17 1.99767 0.00001 -0.00010 0.00051 0.00040 1.99807 A18 1.88336 -0.00003 0.00015 -0.00020 -0.00005 1.88331 A19 1.57580 0.00001 0.00003 0.00004 0.00007 1.57587 A20 1.99463 0.00000 0.00014 0.00026 0.00040 1.99503 A21 1.99168 0.00000 -0.00019 -0.00020 -0.00039 1.99129 A22 2.01190 0.00003 0.00015 0.00014 0.00030 2.01220 A23 1.99092 -0.00004 -0.00020 -0.00019 -0.00039 1.99054 A24 1.88807 0.00000 0.00005 -0.00004 0.00001 1.88808 A25 2.22125 0.00016 -0.00032 0.00034 0.00002 2.22127 A26 1.93562 -0.00008 0.00017 -0.00019 -0.00002 1.93560 A27 2.12572 -0.00008 0.00016 -0.00013 0.00003 2.12575 A28 2.25825 0.00002 0.00032 -0.00008 0.00024 2.25849 A29 1.89290 -0.00003 -0.00011 0.00010 -0.00001 1.89288 A30 2.13072 0.00001 -0.00017 -0.00009 -0.00026 2.13046 A31 2.03461 -0.00003 0.00007 -0.00008 -0.00001 2.03460 A32 2.04010 0.00000 0.00031 -0.00010 0.00021 2.04031 A33 1.91121 0.00009 -0.00006 0.00062 0.00056 1.91178 A34 1.78712 0.00000 0.00006 -0.00006 0.00000 1.78712 A35 1.91390 -0.00003 -0.00012 -0.00027 -0.00039 1.91351 A36 1.95508 -0.00002 -0.00003 -0.00004 -0.00006 1.95501 A37 1.93258 -0.00001 0.00005 -0.00002 0.00003 1.93261 A38 1.95832 -0.00003 0.00009 -0.00023 -0.00014 1.95818 A39 1.91827 0.00003 -0.00012 0.00014 0.00002 1.91829 A40 1.90548 0.00002 -0.00003 0.00016 0.00013 1.90561 A41 1.78853 -0.00004 0.00008 -0.00031 -0.00023 1.78830 A42 1.93424 0.00000 0.00001 0.00006 0.00007 1.93431 A43 1.95756 -0.00002 0.00004 -0.00011 -0.00007 1.95749 A44 1.95402 0.00001 0.00002 0.00005 0.00006 1.95408 D1 -0.01211 0.00000 -0.00051 -0.00133 -0.00184 -0.01395 D2 -2.03481 0.00000 -0.00062 -0.00185 -0.00247 -2.03729 D3 2.03252 0.00000 -0.00098 -0.00182 -0.00280 2.02972 D4 1.99723 -0.00002 -0.00103 -0.00166 -0.00268 1.99454 D5 -0.02548 -0.00002 -0.00113 -0.00218 -0.00331 -0.02879 D6 -2.24133 -0.00002 -0.00150 -0.00215 -0.00364 -2.24497 D7 -2.10206 -0.00005 -0.00105 -0.00176 -0.00281 -2.10487 D8 2.15842 -0.00005 -0.00116 -0.00228 -0.00344 2.15498 D9 -0.05743 -0.00005 -0.00152 -0.00224 -0.00377 -0.06120 D10 0.01216 0.00000 0.00052 0.00134 0.00185 0.01402 D11 2.07299 0.00004 0.00074 0.00159 0.00232 2.07531 D12 -2.02441 0.00004 0.00076 0.00158 0.00234 -2.02207 D13 -1.96724 -0.00004 0.00082 0.00154 0.00236 -1.96488 D14 0.09358 0.00000 0.00104 0.00179 0.00283 0.09641 D15 2.27937 0.00000 0.00106 0.00178 0.00284 2.28221 D16 2.13650 -0.00009 0.00105 0.00129 0.00234 2.13885 D17 -2.08586 -0.00005 0.00128 0.00154 0.00281 -2.08305 D18 0.09993 -0.00006 0.00130 0.00153 0.00283 0.10275 D19 -2.00390 0.00002 0.00150 -0.00334 -0.00184 -2.00574 D20 1.17458 -0.00005 0.00112 -0.00396 -0.00283 1.17175 D21 2.44905 0.00002 0.00104 -0.00359 -0.00255 2.44650 D22 -0.65566 -0.00006 0.00067 -0.00421 -0.00354 -0.65920 D23 0.21583 -0.00001 0.00144 -0.00359 -0.00215 0.21368 D24 -2.88887 -0.00008 0.00106 -0.00420 -0.00314 -2.89202 D25 0.01217 0.00000 0.00052 0.00134 0.00185 0.01403 D26 -2.05001 -0.00001 0.00081 0.00175 0.00256 -2.04745 D27 2.05515 0.00000 0.00050 0.00194 0.00244 2.05759 D28 1.99906 0.00002 0.00090 0.00209 0.00299 2.00205 D29 -0.06312 0.00001 0.00119 0.00250 0.00369 -0.05943 D30 -2.24114 0.00003 0.00088 0.00270 0.00358 -2.23756 D31 -2.09909 0.00003 0.00076 0.00159 0.00235 -2.09674 D32 2.12192 0.00001 0.00105 0.00200 0.00305 2.12497 D33 -0.05610 0.00003 0.00074 0.00220 0.00293 -0.05317 D34 -1.97497 -0.00001 -0.00370 -0.00177 -0.00547 -1.98044 D35 1.22183 0.00000 -0.00446 -0.00035 -0.00481 1.21702 D36 -0.17009 -0.00002 -0.00405 -0.00218 -0.00623 -0.17632 D37 3.02671 -0.00001 -0.00481 -0.00076 -0.00557 3.02114 D38 2.06536 -0.00002 -0.00418 -0.00223 -0.00641 2.05895 D39 -1.02103 -0.00001 -0.00494 -0.00081 -0.00575 -1.02678 D40 -0.01222 0.00000 -0.00052 -0.00134 -0.00186 -0.01408 D41 -2.05782 -0.00001 -0.00073 -0.00170 -0.00243 -2.06024 D42 2.02503 0.00000 -0.00076 -0.00159 -0.00235 2.02268 D43 2.03572 0.00000 -0.00079 -0.00170 -0.00249 2.03323 D44 -0.00987 -0.00001 -0.00100 -0.00206 -0.00305 -0.01293 D45 -2.21021 0.00000 -0.00103 -0.00195 -0.00298 -2.21319 D46 -2.04675 0.00000 -0.00088 -0.00178 -0.00267 -2.04942 D47 2.19084 -0.00002 -0.00109 -0.00214 -0.00323 2.18761 D48 -0.00950 0.00000 -0.00112 -0.00203 -0.00315 -0.01265 D49 3.14075 0.00008 0.00011 0.00362 0.00373 -3.13870 D50 0.03370 0.00001 -0.00023 0.00303 0.00280 0.03650 D51 3.14048 0.00002 0.00095 -0.00036 0.00059 3.14106 D52 0.04923 0.00003 0.00023 0.00094 0.00117 0.05041 D53 1.07011 -0.00003 -0.00071 -0.00298 -0.00369 1.06642 D54 -3.13587 0.00000 -0.00073 -0.00277 -0.00350 -3.13937 D55 -1.05371 -0.00005 -0.00065 -0.00319 -0.00384 -1.05755 D56 -0.96039 -0.00005 -0.00050 -0.00276 -0.00326 -0.96365 D57 1.16459 -0.00002 -0.00058 -0.00250 -0.00308 1.16151 D58 -3.04442 -0.00002 -0.00054 -0.00253 -0.00307 -3.04749 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.030124 0.001800 NO RMS Displacement 0.007608 0.001200 NO Predicted change in Energy=-1.674180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166054 0.246499 0.104917 2 6 0 0.388089 0.145990 0.153632 3 6 0 0.487329 1.682277 -0.033471 4 6 0 -1.052409 1.785209 -0.060331 5 1 0 -1.580458 -0.264849 -0.793980 6 1 0 0.791155 -0.441230 -0.700134 7 1 0 0.993410 1.993952 -0.953325 8 1 0 0.965166 2.205524 0.809944 9 1 0 -1.479361 2.171319 -0.992111 10 1 0 -1.477952 2.359262 0.775914 11 6 0 -1.952580 -0.236484 1.297033 12 6 0 1.029464 -0.354782 1.423169 13 8 0 -2.719625 -1.168297 1.338291 14 8 0 1.733090 0.231166 2.208140 15 8 0 -1.727972 0.567032 2.391822 16 8 0 0.744670 -1.696528 1.555922 17 6 0 -2.425883 0.208865 3.615341 18 1 0 -2.118278 -0.792267 3.932426 19 1 0 -2.088430 0.982511 4.313599 20 1 0 -3.506462 0.246885 3.446909 21 6 0 1.279614 -2.369238 2.727009 22 1 0 2.364254 -2.230295 2.773699 23 1 0 0.797181 -1.968580 3.623444 24 1 0 1.004357 -3.413950 2.545848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558151 0.000000 3 C 2.194148 1.550817 0.000000 4 C 1.551726 2.192682 1.543409 0.000000 5 H 1.114102 2.223046 2.940309 2.240494 0.000000 6 H 2.225251 1.111848 2.246337 2.960592 2.380013 7 H 2.972668 2.237572 1.095167 2.241961 3.428172 8 H 2.979420 2.237285 1.101574 2.237108 3.893009 9 H 2.237536 2.983631 2.241879 1.095255 2.446301 10 H 2.238591 2.961066 2.230637 1.099967 3.059581 11 C 1.507659 2.632942 3.377135 2.596149 2.124056 12 C 2.630518 1.507932 2.562287 3.333846 3.425716 13 O 2.436481 3.576122 4.504670 3.668644 2.580795 14 O 3.581734 2.457089 2.946602 3.914079 4.498706 15 O 2.376642 3.108775 3.468915 2.820176 3.295925 16 O 3.087334 2.342743 3.742822 4.238427 3.602494 17 C 3.729835 4.461594 4.896078 4.228694 4.514562 18 H 4.078675 4.630495 5.351719 4.870479 4.786057 19 H 4.370983 4.913068 5.101100 4.566062 5.282169 20 H 4.080003 5.101312 5.488512 4.548576 4.685777 21 C 4.438326 3.707217 4.966159 5.519694 5.000583 22 H 5.071486 4.051754 5.168294 5.985782 5.670279 23 H 4.597923 4.083915 5.176658 5.575133 5.298066 24 H 4.905886 4.333090 5.735132 6.168770 5.268070 6 7 8 9 10 6 H 0.000000 7 H 2.456649 0.000000 8 H 3.052200 1.776142 0.000000 9 H 3.473601 2.479427 3.037151 0.000000 10 H 3.894909 3.038314 2.448187 1.777987 0.000000 11 C 3.399805 4.326409 3.835871 3.355836 2.689747 12 C 2.138382 3.341493 2.633504 4.302205 3.751281 13 O 4.124242 5.388687 5.023893 4.257002 3.781758 14 O 3.130082 3.694510 2.538257 4.932103 4.109848 15 O 4.113730 4.542249 3.527036 3.753205 2.426058 16 O 2.582193 4.469657 3.978833 5.137999 4.690191 17 C 5.421742 5.979199 4.832816 5.096641 3.685801 18 H 5.481664 6.427767 5.314534 5.782917 4.506187 19 H 5.954541 6.185567 4.805809 5.471269 3.844911 20 H 6.011736 6.531704 5.548451 5.245711 3.963736 21 C 3.962463 5.715260 4.970157 6.485403 5.811166 22 H 4.212233 5.797774 5.048788 6.951899 6.310128 23 H 4.585429 6.056978 5.036580 6.604904 5.658169 24 H 4.406691 6.441253 5.881615 7.062666 6.528745 11 12 13 14 15 11 C 0.000000 12 C 2.987054 0.000000 13 O 1.207615 3.837274 0.000000 14 O 3.825308 1.206070 4.747821 0.000000 15 O 1.376463 3.064552 2.259352 3.482168 0.000000 16 O 3.077972 1.378048 3.511086 2.262381 3.454908 17 C 2.407677 4.130707 2.677278 4.390646 1.453398 18 H 2.698453 4.049203 2.689340 4.342075 2.091290 19 H 3.256390 4.456927 3.725163 4.427358 1.998945 20 H 2.696324 5.003214 2.658594 5.384023 2.092542 21 C 4.128020 2.412593 4.400535 2.690161 4.216587 22 H 4.979044 2.668922 5.388326 2.603270 4.971637 23 H 3.996690 2.738524 4.269695 2.778110 3.784523 24 H 4.516560 3.258766 4.513225 3.732556 4.830897 16 17 18 19 20 16 O 0.000000 17 C 4.233691 0.000000 18 H 3.829090 1.094271 0.000000 19 H 4.775823 1.095429 1.815494 0.000000 20 H 5.042302 1.094288 1.800727 1.817447 0.000000 21 C 1.452635 4.600702 3.935167 5.009512 5.501716 22 H 2.095457 5.440889 4.848058 5.702614 6.407413 23 H 2.086005 3.889662 3.158968 4.184734 4.843634 24 H 1.999232 5.102466 4.306585 5.658546 5.878870 21 22 23 24 21 C 0.000000 22 H 1.094499 0.000000 23 H 1.094013 1.801744 0.000000 24 H 1.095450 1.817216 1.814726 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029922 0.822767 0.849119 2 6 0 -0.359513 1.440946 0.509770 3 6 0 0.328007 2.441420 -0.455321 4 6 0 1.702185 1.815528 -0.135940 5 1 0 1.307193 1.000667 1.913400 6 1 0 -0.827763 1.917803 1.398339 7 1 0 0.215414 3.493213 -0.171690 8 1 0 0.012426 2.338231 -1.505666 9 1 0 2.427282 2.491408 0.329897 10 1 0 2.186644 1.333878 -0.998055 11 6 0 1.249865 -0.642053 0.568112 12 6 0 -1.386436 0.560734 -0.156951 13 8 0 1.452185 -1.518851 1.373485 14 8 0 -1.854540 0.635372 -1.265964 15 8 0 1.239038 -0.889361 -0.785909 16 8 0 -1.811365 -0.381307 0.754647 17 6 0 1.437105 -2.269452 -1.196377 18 1 0 0.633602 -2.891092 -0.789713 19 1 0 1.389153 -2.199126 -2.288494 20 1 0 2.412956 -2.620515 -0.847185 21 6 0 -2.811266 -1.331832 0.299841 22 1 0 -3.682924 -0.797546 -0.090902 23 1 0 -2.372529 -1.974995 -0.468739 24 1 0 -3.043207 -1.887088 1.215213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0522079 0.9052159 0.6467924 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4338807444 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000208 -0.001866 0.003118 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269792194517 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9935 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 0.000104678 0.000083552 -0.000064829 2 6 -0.000098704 -0.000020701 0.000217042 3 6 -0.000097973 0.000045075 -0.000032533 4 6 0.000029005 -0.000051523 -0.000000189 5 1 0.000002996 -0.000012614 -0.000003548 6 1 0.000018353 -0.000035279 -0.000023846 7 1 0.000031263 0.000013233 0.000021832 8 1 0.000037502 -0.000014294 -0.000018190 9 1 -0.000003623 0.000008146 0.000011487 10 1 -0.000017925 0.000025284 0.000009687 11 6 -0.000021016 -0.000266308 -0.000174165 12 6 -0.000117311 0.000042611 -0.000050351 13 8 0.000055352 0.000128469 0.000085850 14 8 0.000045393 0.000065552 0.000012866 15 8 0.000013288 0.000080095 0.000100626 16 8 0.000021077 -0.000127801 -0.000041092 17 6 0.000085183 -0.000009845 -0.000019430 18 1 -0.000019629 -0.000012658 -0.000009412 19 1 -0.000012232 -0.000014652 -0.000016195 20 1 -0.000027940 0.000025450 0.000003245 21 6 -0.000086727 0.000107945 -0.000005197 22 1 0.000035845 -0.000021609 -0.000003539 23 1 0.000026199 0.000003036 0.000008965 24 1 -0.000003056 -0.000041163 -0.000009084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266308 RMS 0.000067204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159910 RMS 0.000037973 Search for a local minimum. Step number 15 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.00D-06 DEPred=-1.67D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 2.2534D+00 7.4915D-02 Trust test= 1.20D+00 RLast= 2.50D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00138 0.00160 0.00320 0.00917 0.01236 Eigenvalues --- 0.01295 0.01894 0.02332 0.02373 0.03154 Eigenvalues --- 0.03571 0.03820 0.04350 0.04558 0.04877 Eigenvalues --- 0.04957 0.04982 0.05505 0.06142 0.06213 Eigenvalues --- 0.06442 0.06906 0.08288 0.09081 0.10382 Eigenvalues --- 0.10457 0.10989 0.11027 0.12956 0.15288 Eigenvalues --- 0.15938 0.15996 0.16042 0.16096 0.16184 Eigenvalues --- 0.19038 0.19551 0.23103 0.24155 0.25234 Eigenvalues --- 0.25679 0.25800 0.26565 0.27155 0.28467 Eigenvalues --- 0.28720 0.30329 0.31785 0.32479 0.32528 Eigenvalues --- 0.32583 0.32598 0.32641 0.35687 0.36996 Eigenvalues --- 0.37190 0.37230 0.37257 0.37302 0.38027 Eigenvalues --- 0.39686 0.42168 0.45689 0.55297 0.82356 Eigenvalues --- 0.85981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.08847500D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43638 -0.35884 -0.13695 0.05096 0.00845 Iteration 1 RMS(Cart)= 0.00637344 RMS(Int)= 0.00002167 Iteration 2 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94448 -0.00016 0.00009 -0.00040 -0.00031 2.94417 R2 2.93234 -0.00001 -0.00007 -0.00012 -0.00018 2.93216 R3 2.10535 0.00001 0.00021 0.00005 0.00026 2.10561 R4 2.84906 -0.00004 -0.00002 -0.00007 -0.00010 2.84897 R5 2.93062 0.00004 0.00020 0.00000 0.00020 2.93082 R6 2.10109 0.00004 -0.00012 -0.00001 -0.00014 2.10095 R7 2.84958 -0.00012 0.00016 -0.00020 -0.00005 2.84953 R8 2.91662 -0.00003 -0.00002 -0.00010 -0.00012 2.91650 R9 2.06957 0.00000 0.00008 0.00004 0.00012 2.06968 R10 2.08167 0.00000 -0.00013 -0.00007 -0.00020 2.08147 R11 2.06973 -0.00001 -0.00013 -0.00003 -0.00016 2.06957 R12 2.07864 0.00003 0.00019 0.00006 0.00025 2.07888 R13 2.28206 -0.00013 -0.00008 -0.00002 -0.00011 2.28196 R14 2.60114 0.00009 0.00015 0.00021 0.00036 2.60150 R15 2.27914 0.00007 -0.00004 0.00006 0.00001 2.27916 R16 2.60413 0.00007 0.00015 0.00017 0.00033 2.60446 R17 2.74652 -0.00004 0.00013 -0.00012 0.00001 2.74653 R18 2.74508 -0.00004 -0.00012 -0.00005 -0.00017 2.74491 R19 2.06787 0.00000 -0.00002 -0.00001 -0.00003 2.06785 R20 2.07006 -0.00002 -0.00012 -0.00003 -0.00014 2.06992 R21 2.06790 0.00003 -0.00009 0.00004 -0.00005 2.06786 R22 2.06830 0.00003 -0.00001 0.00004 0.00003 2.06833 R23 2.06738 0.00000 -0.00009 0.00002 -0.00007 2.06731 R24 2.07010 0.00004 -0.00006 0.00010 0.00005 2.07015 A1 1.56504 0.00004 0.00002 0.00012 0.00014 1.56518 A2 1.94617 0.00002 -0.00006 -0.00010 -0.00016 1.94602 A3 2.06571 -0.00009 0.00001 -0.00021 -0.00020 2.06552 A4 1.97844 -0.00001 -0.00040 -0.00003 -0.00043 1.97801 A5 2.02648 0.00000 0.00040 -0.00006 0.00034 2.02682 A6 1.87223 0.00003 0.00000 0.00023 0.00023 1.87246 A7 1.56695 0.00000 -0.00007 -0.00003 -0.00010 1.56686 A8 1.95158 0.00000 0.00046 0.00018 0.00064 1.95222 A9 2.06234 -0.00001 0.00036 -0.00024 0.00012 2.06246 A10 1.99036 0.00000 -0.00005 0.00030 0.00026 1.99061 A11 1.98596 0.00001 -0.00030 -0.00015 -0.00045 1.98551 A12 1.89325 0.00000 -0.00034 -0.00004 -0.00038 1.89288 A13 1.57512 -0.00002 -0.00003 -0.00002 -0.00005 1.57507 A14 1.99636 0.00002 -0.00016 -0.00017 -0.00033 1.99602 A15 1.98880 -0.00001 0.00031 -0.00003 0.00028 1.98907 A16 2.01242 0.00003 -0.00012 0.00000 -0.00012 2.01230 A17 1.99807 0.00001 0.00019 0.00039 0.00057 1.99864 A18 1.88331 -0.00002 -0.00014 -0.00013 -0.00028 1.88303 A19 1.57587 -0.00002 0.00006 -0.00009 -0.00003 1.57584 A20 1.99503 0.00001 0.00016 0.00020 0.00036 1.99539 A21 1.99129 0.00002 -0.00016 -0.00013 -0.00029 1.99100 A22 2.01220 0.00003 0.00017 0.00018 0.00036 2.01256 A23 1.99054 -0.00001 -0.00016 -0.00012 -0.00028 1.99026 A24 1.88808 -0.00001 -0.00006 -0.00005 -0.00011 1.88797 A25 2.22127 0.00016 0.00017 0.00033 0.00050 2.22177 A26 1.93560 -0.00010 -0.00012 -0.00025 -0.00037 1.93523 A27 2.12575 -0.00006 -0.00004 -0.00008 -0.00012 2.12563 A28 2.25849 -0.00005 0.00007 -0.00007 0.00000 2.25849 A29 1.89288 -0.00001 0.00009 -0.00008 0.00001 1.89289 A30 2.13046 0.00005 -0.00020 0.00014 -0.00006 2.13040 A31 2.03460 -0.00005 -0.00008 -0.00011 -0.00019 2.03440 A32 2.04031 -0.00005 0.00024 -0.00018 0.00006 2.04037 A33 1.91178 0.00001 0.00019 0.00003 0.00022 1.91200 A34 1.78712 0.00000 0.00007 -0.00003 0.00004 1.78716 A35 1.91351 -0.00001 -0.00022 -0.00017 -0.00039 1.91312 A36 1.95501 0.00001 0.00002 0.00015 0.00017 1.95518 A37 1.93261 0.00000 0.00002 0.00004 0.00006 1.93267 A38 1.95818 -0.00002 -0.00008 -0.00004 -0.00011 1.95807 A39 1.91829 0.00001 0.00003 -0.00013 -0.00009 1.91820 A40 1.90561 0.00003 0.00002 0.00029 0.00031 1.90592 A41 1.78830 0.00000 -0.00010 0.00007 -0.00003 1.78827 A42 1.93431 -0.00001 0.00004 -0.00009 -0.00005 1.93426 A43 1.95749 -0.00002 -0.00008 -0.00017 -0.00025 1.95725 A44 1.95408 0.00001 0.00007 0.00005 0.00013 1.95421 D1 -0.01395 -0.00002 -0.00075 -0.00049 -0.00123 -0.01518 D2 -2.03729 -0.00001 -0.00075 -0.00084 -0.00159 -2.03888 D3 2.02972 -0.00001 -0.00103 -0.00074 -0.00178 2.02794 D4 1.99454 0.00000 -0.00118 -0.00049 -0.00167 1.99288 D5 -0.02879 0.00000 -0.00119 -0.00084 -0.00203 -0.03082 D6 -2.24497 0.00001 -0.00147 -0.00074 -0.00221 -2.24719 D7 -2.10487 -0.00002 -0.00123 -0.00043 -0.00166 -2.10653 D8 2.15498 -0.00001 -0.00124 -0.00078 -0.00202 2.15296 D9 -0.06120 -0.00001 -0.00152 -0.00069 -0.00221 -0.06341 D10 0.01402 0.00002 0.00075 0.00049 0.00124 0.01526 D11 2.07531 0.00003 0.00102 0.00070 0.00171 2.07702 D12 -2.02207 0.00003 0.00094 0.00070 0.00163 -2.02044 D13 -1.96488 -0.00002 0.00087 0.00055 0.00143 -1.96346 D14 0.09641 -0.00001 0.00114 0.00076 0.00190 0.09831 D15 2.28221 -0.00001 0.00106 0.00076 0.00182 2.28403 D16 2.13885 -0.00006 0.00089 0.00030 0.00119 2.14004 D17 -2.08305 -0.00005 0.00116 0.00051 0.00167 -2.08138 D18 0.10275 -0.00005 0.00108 0.00051 0.00158 0.10434 D19 -2.00574 -0.00001 -0.00144 -0.00406 -0.00550 -2.01123 D20 1.17175 -0.00002 -0.00179 -0.00395 -0.00574 1.16601 D21 2.44650 -0.00001 -0.00175 -0.00404 -0.00579 2.44071 D22 -0.65920 -0.00002 -0.00209 -0.00394 -0.00603 -0.66523 D23 0.21368 -0.00003 -0.00151 -0.00416 -0.00567 0.20801 D24 -2.89202 -0.00004 -0.00186 -0.00405 -0.00591 -2.89793 D25 0.01403 0.00002 0.00075 0.00049 0.00124 0.01526 D26 -2.04745 -0.00001 0.00094 0.00054 0.00148 -2.04597 D27 2.05759 0.00002 0.00101 0.00090 0.00192 2.05951 D28 2.00205 0.00001 0.00122 0.00073 0.00195 2.00400 D29 -0.05943 -0.00001 0.00141 0.00079 0.00220 -0.05723 D30 -2.23756 0.00002 0.00148 0.00115 0.00263 -2.23493 D31 -2.09674 0.00002 0.00045 0.00081 0.00126 -2.09547 D32 2.12497 0.00000 0.00065 0.00086 0.00151 2.12648 D33 -0.05317 0.00002 0.00072 0.00123 0.00194 -0.05123 D34 -1.98044 -0.00001 -0.00345 -0.00054 -0.00398 -1.98442 D35 1.21702 0.00000 -0.00274 -0.00029 -0.00303 1.21399 D36 -0.17632 0.00000 -0.00351 -0.00081 -0.00433 -0.18064 D37 3.02114 0.00000 -0.00281 -0.00056 -0.00337 3.01777 D38 2.05895 0.00000 -0.00408 -0.00055 -0.00464 2.05431 D39 -1.02678 0.00001 -0.00338 -0.00031 -0.00369 -1.03047 D40 -0.01408 -0.00002 -0.00075 -0.00049 -0.00124 -0.01533 D41 -2.06024 -0.00002 -0.00101 -0.00071 -0.00172 -2.06197 D42 2.02268 -0.00001 -0.00094 -0.00070 -0.00164 2.02103 D43 2.03323 0.00000 -0.00098 -0.00070 -0.00168 2.03155 D44 -0.01293 0.00000 -0.00124 -0.00092 -0.00216 -0.01509 D45 -2.21319 0.00000 -0.00117 -0.00091 -0.00208 -2.21527 D46 -2.04942 0.00000 -0.00113 -0.00053 -0.00166 -2.05107 D47 2.18761 0.00000 -0.00138 -0.00076 -0.00214 2.18547 D48 -0.01265 0.00001 -0.00131 -0.00075 -0.00206 -0.01471 D49 -3.13870 0.00000 0.00121 -0.00204 -0.00082 -3.13953 D50 0.03650 -0.00002 0.00088 -0.00195 -0.00107 0.03543 D51 3.14106 0.00000 0.00071 -0.00012 0.00059 -3.14153 D52 0.05041 0.00001 0.00134 0.00011 0.00145 0.05186 D53 1.06642 -0.00004 -0.00170 -0.00355 -0.00525 1.06117 D54 -3.13937 -0.00001 -0.00156 -0.00338 -0.00493 3.13888 D55 -1.05755 -0.00004 -0.00171 -0.00351 -0.00522 -1.06277 D56 -0.96365 -0.00004 -0.00152 -0.00291 -0.00443 -0.96808 D57 1.16151 -0.00003 -0.00144 -0.00292 -0.00435 1.15716 D58 -3.04749 -0.00001 -0.00139 -0.00269 -0.00408 -3.05157 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.027751 0.001800 NO RMS Displacement 0.006377 0.001200 NO Predicted change in Energy=-1.035762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165906 0.247018 0.103271 2 6 0 0.388066 0.146740 0.152657 3 6 0 0.487051 1.683043 -0.035320 4 6 0 -1.052659 1.785774 -0.060927 5 1 0 -1.579653 -0.263539 -0.796548 6 1 0 0.792151 -0.441100 -0.700105 7 1 0 0.992202 1.993951 -0.956019 8 1 0 0.966089 2.206888 0.806904 9 1 0 -1.480675 2.172883 -0.991704 10 1 0 -1.477438 2.358934 0.776488 11 6 0 -1.952666 -0.237439 1.294570 12 6 0 1.029193 -0.352501 1.422892 13 8 0 -2.723524 -1.166112 1.333848 14 8 0 1.735545 0.233395 2.205461 15 8 0 -1.722614 0.561037 2.392153 16 8 0 0.741249 -1.693404 1.559128 17 6 0 -2.420917 0.201697 3.615111 18 1 0 -2.122137 -0.804242 3.925297 19 1 0 -2.074824 0.967826 4.317296 20 1 0 -3.501401 0.251021 3.449186 21 6 0 1.274772 -2.364419 2.731722 22 1 0 2.360333 -2.231685 2.775354 23 1 0 0.796875 -1.957491 3.627715 24 1 0 0.993207 -3.408283 2.555276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557987 0.000000 3 C 2.194001 1.550923 0.000000 4 C 1.551630 2.192656 1.543346 0.000000 5 H 1.114240 2.222890 2.939374 2.240211 0.000000 6 H 2.225512 1.111775 2.246555 2.961560 2.380396 7 H 2.971750 2.237483 1.095229 2.241870 3.425804 8 H 2.980200 2.237490 1.101468 2.237367 3.892926 9 H 2.237634 2.984462 2.241999 1.095170 2.446229 10 H 2.238407 2.960249 2.230489 1.100098 3.059781 11 C 1.507608 2.632600 3.377733 2.596301 2.124287 12 C 2.630452 1.507906 2.561980 3.332874 3.426355 13 O 2.436685 3.577819 4.505564 3.667536 2.581020 14 O 3.582988 2.457074 2.946407 3.914138 4.499949 15 O 2.376449 3.105149 3.469026 2.822485 3.296692 16 O 3.085773 2.342867 3.742629 4.236433 3.602820 17 C 3.729629 4.458924 4.896562 4.230212 4.515187 18 H 4.077672 4.630151 5.355459 4.872571 4.783563 19 H 4.370779 4.907568 5.100981 4.569760 5.283262 20 H 4.080404 5.099601 5.486367 4.546724 4.688725 21 C 4.436808 3.707256 4.965781 5.517240 5.001014 22 H 5.071327 4.052811 5.170510 5.986066 5.670589 23 H 4.597181 4.083007 5.173713 5.571256 5.300138 24 H 4.902583 4.333239 5.734892 6.165088 5.267233 6 7 8 9 10 6 H 0.000000 7 H 2.456621 0.000000 8 H 3.051749 1.775929 0.000000 9 H 3.476159 2.479599 3.036906 0.000000 10 H 3.895068 3.038736 2.448442 1.777956 0.000000 11 C 3.399150 4.326257 3.838188 3.355515 2.689871 12 C 2.138025 3.341620 2.633230 4.302009 3.748723 13 O 4.125843 5.388517 5.026733 4.254616 3.780123 14 O 3.128457 3.694194 2.538247 4.932296 4.108910 15 O 4.109790 4.542436 3.528592 3.755937 2.429592 16 O 2.583600 4.470518 3.978526 5.137302 4.685781 17 C 5.418310 5.979698 4.835145 5.098272 3.688036 18 H 5.478986 6.430882 5.322445 5.783740 4.509581 19 H 5.948019 6.186068 4.806795 5.476373 3.850893 20 H 6.010843 6.529633 5.546669 5.243890 3.960181 21 C 3.963523 5.716177 4.969614 6.484097 5.805831 22 H 4.212387 5.800942 5.051697 6.953006 6.308545 23 H 4.585792 6.054971 5.032660 6.601989 5.650976 24 H 4.409319 6.443084 5.881130 7.060494 6.521424 11 12 13 14 15 11 C 0.000000 12 C 2.986836 0.000000 13 O 1.207559 3.840935 0.000000 14 O 3.828094 1.206077 4.754117 0.000000 15 O 1.376655 3.057198 2.259397 3.478659 0.000000 16 O 3.073597 1.378220 3.511900 2.262504 3.441955 17 C 2.407699 4.125073 2.677058 4.389112 1.453403 18 H 2.696426 4.049319 2.684814 4.349280 2.091444 19 H 3.256450 4.444745 3.724979 4.417935 1.998926 20 H 2.698063 4.999639 2.662332 5.382636 2.092250 21 C 4.123810 2.412708 4.401860 2.690335 4.202134 22 H 4.977117 2.670659 5.390639 2.606100 4.961511 23 H 3.995262 2.737008 4.275666 2.775589 3.770600 24 H 4.507970 3.259048 4.509247 3.732996 4.812255 16 17 18 19 20 16 O 0.000000 17 C 4.221110 0.000000 18 H 3.819469 1.094257 0.000000 19 H 4.756038 1.095353 1.815524 0.000000 20 H 5.035194 1.094262 1.800731 1.817292 0.000000 21 C 1.452545 4.585134 3.923999 4.983743 5.492460 22 H 2.095325 5.430184 4.842778 5.681995 6.401391 23 H 2.086118 3.875105 3.152645 4.156880 4.835760 24 H 1.999151 5.080498 4.285249 5.627420 5.864391 21 22 23 24 21 C 0.000000 22 H 1.094515 0.000000 23 H 1.093975 1.801694 0.000000 24 H 1.095475 1.817100 1.814792 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037585 0.817886 0.846408 2 6 0 -0.349494 1.443336 0.511526 3 6 0 0.340529 2.440935 -0.454924 4 6 0 1.712005 1.806445 -0.141247 5 1 0 1.319496 0.995231 1.909707 6 1 0 -0.813422 1.921818 1.401396 7 1 0 0.235250 3.492979 -0.169185 8 1 0 0.020250 2.341597 -1.504107 9 1 0 2.443584 2.477506 0.321210 10 1 0 2.189537 1.321540 -1.005565 11 6 0 1.248205 -0.648315 0.565733 12 6 0 -1.382691 0.569207 -0.153444 13 8 0 1.453675 -1.525191 1.370139 14 8 0 -1.856106 0.649764 -1.259795 15 8 0 1.223730 -0.897200 -0.788016 16 8 0 -1.807171 -0.374331 0.757074 17 6 0 1.412721 -2.278597 -1.198390 18 1 0 0.613816 -2.897716 -0.779056 19 1 0 1.349617 -2.210409 -2.289796 20 1 0 2.392713 -2.630830 -0.862300 21 6 0 -2.812072 -1.320030 0.303517 22 1 0 -3.685329 -0.781555 -0.077836 23 1 0 -2.380292 -1.959537 -0.471968 24 1 0 -3.038976 -1.880166 1.217206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0516401 0.9073018 0.6472339 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5143853928 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000131 -0.001635 0.002752 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269793658674 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9935 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 0.000059388 -0.000052575 -0.000159040 2 6 -0.000004648 0.000057239 0.000241801 3 6 -0.000053023 -0.000000750 -0.000129361 4 6 -0.000017535 0.000022705 0.000139326 5 1 0.000004245 -0.000006009 0.000052695 6 1 0.000000203 -0.000037881 -0.000066058 7 1 0.000019330 0.000017094 0.000029077 8 1 0.000023840 -0.000003651 0.000025305 9 1 -0.000004405 0.000005592 -0.000024217 10 1 -0.000003956 0.000008090 -0.000031574 11 6 0.000004422 -0.000124571 -0.000074565 12 6 -0.000039751 -0.000075406 -0.000006678 13 8 0.000038816 0.000101930 0.000050646 14 8 -0.000008451 0.000044502 -0.000004082 15 8 -0.000057334 0.000042953 0.000046724 16 8 0.000008000 -0.000030007 -0.000063608 17 6 0.000095683 -0.000013498 -0.000051840 18 1 -0.000022591 -0.000026087 0.000003039 19 1 0.000002929 0.000008816 0.000010142 20 1 -0.000036929 0.000018938 0.000005702 21 6 -0.000042288 0.000075029 -0.000002418 22 1 0.000026184 -0.000008738 -0.000009807 23 1 0.000016264 0.000010293 0.000023726 24 1 -0.000008395 -0.000034008 -0.000004934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241801 RMS 0.000056410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101520 RMS 0.000025927 Search for a local minimum. Step number 16 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.46D-06 DEPred=-1.04D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 2.2534D+00 7.0206D-02 Trust test= 1.41D+00 RLast= 2.34D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00127 0.00163 0.00257 0.00749 0.01294 Eigenvalues --- 0.01299 0.01964 0.02329 0.02404 0.03154 Eigenvalues --- 0.03624 0.03799 0.04266 0.04738 0.04767 Eigenvalues --- 0.04947 0.04971 0.05739 0.06122 0.06218 Eigenvalues --- 0.06433 0.07114 0.08285 0.09139 0.10382 Eigenvalues --- 0.10474 0.10907 0.11036 0.13144 0.15293 Eigenvalues --- 0.15934 0.16035 0.16057 0.16150 0.16225 Eigenvalues --- 0.18989 0.19371 0.23030 0.23465 0.25228 Eigenvalues --- 0.25690 0.25904 0.25953 0.27225 0.28291 Eigenvalues --- 0.28733 0.30394 0.31951 0.32491 0.32527 Eigenvalues --- 0.32597 0.32607 0.33555 0.36007 0.36441 Eigenvalues --- 0.37179 0.37229 0.37262 0.37321 0.37562 Eigenvalues --- 0.39714 0.42330 0.44429 0.55679 0.82261 Eigenvalues --- 0.85329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.34463465D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80544 -0.73086 -0.27126 0.16769 0.02900 Iteration 1 RMS(Cart)= 0.00601117 RMS(Int)= 0.00002616 Iteration 2 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94417 -0.00006 -0.00034 0.00005 -0.00028 2.94389 R2 2.93216 0.00002 -0.00008 0.00008 0.00000 2.93216 R3 2.10561 -0.00004 0.00011 -0.00011 0.00001 2.10562 R4 2.84897 -0.00002 -0.00007 -0.00003 -0.00010 2.84887 R5 2.93082 0.00003 0.00022 0.00003 0.00025 2.93107 R6 2.10095 0.00007 0.00001 0.00016 0.00017 2.10112 R7 2.84953 -0.00007 -0.00017 -0.00003 -0.00020 2.84933 R8 2.91650 0.00000 -0.00015 0.00007 -0.00008 2.91642 R9 2.06968 -0.00001 0.00002 0.00002 0.00004 2.06973 R10 2.08147 0.00003 -0.00010 0.00007 -0.00004 2.08144 R11 2.06957 0.00002 -0.00009 0.00007 -0.00002 2.06955 R12 2.07888 -0.00002 0.00013 -0.00003 0.00010 2.07898 R13 2.28196 -0.00010 -0.00018 -0.00003 -0.00021 2.28175 R14 2.60150 0.00003 0.00023 0.00016 0.00039 2.60189 R15 2.27916 0.00001 0.00006 -0.00006 0.00000 2.27915 R16 2.60446 -0.00002 0.00019 -0.00002 0.00017 2.60463 R17 2.74653 -0.00004 -0.00001 -0.00008 -0.00009 2.74645 R18 2.74491 -0.00002 -0.00010 -0.00008 -0.00018 2.74473 R19 2.06785 0.00002 0.00008 -0.00002 0.00006 2.06790 R20 2.06992 0.00001 -0.00008 0.00003 -0.00005 2.06987 R21 2.06786 0.00004 0.00006 0.00000 0.00007 2.06792 R22 2.06833 0.00002 0.00012 -0.00003 0.00009 2.06843 R23 2.06731 0.00002 0.00002 -0.00003 -0.00001 2.06731 R24 2.07015 0.00004 0.00012 0.00001 0.00013 2.07028 A1 1.56518 0.00002 0.00013 0.00001 0.00014 1.56532 A2 1.94602 0.00001 0.00004 0.00021 0.00025 1.94627 A3 2.06552 -0.00003 -0.00036 0.00006 -0.00029 2.06522 A4 1.97801 0.00001 0.00001 0.00010 0.00011 1.97812 A5 2.02682 -0.00003 -0.00015 -0.00029 -0.00043 2.02639 A6 1.87246 0.00001 0.00028 -0.00006 0.00021 1.87267 A7 1.56686 0.00000 -0.00007 0.00000 -0.00007 1.56678 A8 1.95222 -0.00002 0.00025 -0.00012 0.00012 1.95234 A9 2.06246 0.00000 0.00023 0.00009 0.00032 2.06278 A10 1.99061 0.00000 0.00016 -0.00018 -0.00002 1.99060 A11 1.98551 0.00002 -0.00008 0.00013 0.00005 1.98556 A12 1.89288 0.00000 -0.00040 0.00006 -0.00034 1.89254 A13 1.57507 0.00000 -0.00004 0.00002 -0.00002 1.57505 A14 1.99602 0.00002 -0.00012 0.00011 -0.00001 1.99601 A15 1.98907 -0.00002 -0.00003 -0.00005 -0.00008 1.98900 A16 2.01230 0.00002 0.00001 0.00014 0.00016 2.01245 A17 1.99864 0.00000 0.00055 -0.00014 0.00041 1.99905 A18 1.88303 -0.00001 -0.00031 -0.00007 -0.00038 1.88266 A19 1.57584 -0.00002 -0.00004 -0.00002 -0.00006 1.57578 A20 1.99539 0.00000 0.00018 -0.00002 0.00015 1.99554 A21 1.99100 0.00002 -0.00005 0.00009 0.00004 1.99104 A22 2.01256 0.00000 0.00008 0.00003 0.00011 2.01267 A23 1.99026 0.00001 -0.00005 0.00001 -0.00004 1.99022 A24 1.88797 -0.00001 -0.00010 -0.00007 -0.00017 1.88780 A25 2.22177 0.00009 0.00060 0.00012 0.00072 2.22250 A26 1.93523 -0.00004 -0.00034 -0.00006 -0.00040 1.93482 A27 2.12563 -0.00005 -0.00026 -0.00005 -0.00031 2.12532 A28 2.25849 -0.00005 -0.00039 0.00015 -0.00025 2.25824 A29 1.89289 0.00001 0.00026 -0.00010 0.00017 1.89306 A30 2.13040 0.00004 0.00007 -0.00001 0.00006 2.13046 A31 2.03440 -0.00001 -0.00017 0.00006 -0.00011 2.03430 A32 2.04037 -0.00009 -0.00024 -0.00013 -0.00037 2.04001 A33 1.91200 0.00003 0.00034 0.00013 0.00047 1.91247 A34 1.78716 0.00000 -0.00005 0.00011 0.00007 1.78723 A35 1.91312 0.00000 -0.00020 -0.00018 -0.00037 1.91274 A36 1.95518 0.00001 0.00011 0.00009 0.00020 1.95539 A37 1.93267 -0.00001 0.00000 -0.00008 -0.00008 1.93259 A38 1.95807 -0.00002 -0.00020 -0.00007 -0.00026 1.95781 A39 1.91820 -0.00001 0.00003 -0.00027 -0.00024 1.91796 A40 1.90592 0.00003 0.00032 0.00014 0.00046 1.90637 A41 1.78827 0.00000 -0.00011 0.00008 -0.00003 1.78824 A42 1.93426 -0.00001 -0.00006 -0.00004 -0.00009 1.93416 A43 1.95725 -0.00001 -0.00024 -0.00004 -0.00028 1.95697 A44 1.95421 0.00000 0.00007 0.00013 0.00020 1.95441 D1 -0.01518 -0.00002 -0.00061 0.00031 -0.00030 -0.01548 D2 -2.03888 -0.00002 -0.00080 0.00053 -0.00027 -2.03915 D3 2.02794 -0.00001 -0.00068 0.00048 -0.00020 2.02774 D4 1.99288 0.00001 -0.00054 0.00046 -0.00008 1.99280 D5 -0.03082 0.00001 -0.00073 0.00068 -0.00005 -0.03087 D6 -2.24719 0.00002 -0.00061 0.00063 0.00002 -2.24716 D7 -2.10653 0.00001 -0.00041 0.00062 0.00021 -2.10632 D8 2.15296 0.00002 -0.00060 0.00084 0.00024 2.15320 D9 -0.06341 0.00003 -0.00048 0.00079 0.00031 -0.06309 D10 0.01526 0.00002 0.00061 -0.00031 0.00030 0.01556 D11 2.07702 0.00001 0.00073 -0.00030 0.00043 2.07746 D12 -2.02044 0.00002 0.00070 -0.00033 0.00037 -2.02008 D13 -1.96346 0.00000 0.00050 -0.00056 -0.00006 -1.96352 D14 0.09831 -0.00001 0.00062 -0.00055 0.00007 0.09838 D15 2.28403 -0.00001 0.00059 -0.00058 0.00000 2.28403 D16 2.14004 -0.00001 0.00023 -0.00032 -0.00009 2.13995 D17 -2.08138 -0.00002 0.00035 -0.00030 0.00005 -2.08134 D18 0.10434 -0.00002 0.00031 -0.00034 -0.00002 0.10432 D19 -2.01123 -0.00002 -0.00549 -0.00184 -0.00732 -2.01856 D20 1.16601 -0.00001 -0.00534 -0.00220 -0.00754 1.15847 D21 2.44071 -0.00001 -0.00532 -0.00169 -0.00701 2.43370 D22 -0.66523 0.00000 -0.00518 -0.00205 -0.00723 -0.67246 D23 0.20801 -0.00001 -0.00546 -0.00155 -0.00701 0.20100 D24 -2.89793 -0.00001 -0.00531 -0.00191 -0.00723 -2.90515 D25 0.01526 0.00002 0.00061 -0.00031 0.00030 0.01557 D26 -2.04597 0.00000 0.00065 -0.00051 0.00014 -2.04583 D27 2.05951 0.00002 0.00120 -0.00047 0.00073 2.06025 D28 2.00400 0.00000 0.00088 -0.00048 0.00040 2.00441 D29 -0.05723 -0.00002 0.00092 -0.00068 0.00024 -0.05699 D30 -2.23493 0.00000 0.00147 -0.00064 0.00083 -2.23410 D31 -2.09547 0.00002 0.00040 -0.00044 -0.00004 -2.09551 D32 2.12648 -0.00001 0.00044 -0.00064 -0.00020 2.12627 D33 -0.05123 0.00001 0.00099 -0.00060 0.00039 -0.05083 D34 -1.98442 0.00000 -0.00236 -0.00016 -0.00252 -1.98694 D35 1.21399 -0.00001 -0.00119 -0.00083 -0.00201 1.21198 D36 -0.18064 0.00001 -0.00237 -0.00002 -0.00239 -0.18303 D37 3.01777 0.00000 -0.00120 -0.00069 -0.00188 3.01588 D38 2.05431 0.00001 -0.00254 -0.00011 -0.00265 2.05166 D39 -1.03047 0.00001 -0.00136 -0.00078 -0.00215 -1.03262 D40 -0.01533 -0.00002 -0.00061 0.00031 -0.00030 -0.01563 D41 -2.06197 -0.00001 -0.00082 0.00034 -0.00047 -2.06244 D42 2.02103 -0.00001 -0.00070 0.00040 -0.00029 2.02074 D43 2.03155 0.00000 -0.00077 0.00049 -0.00028 2.03127 D44 -0.01509 0.00001 -0.00097 0.00052 -0.00045 -0.01554 D45 -2.21527 0.00001 -0.00085 0.00058 -0.00027 -2.21554 D46 -2.05107 0.00000 -0.00069 0.00039 -0.00030 -2.05138 D47 2.18547 0.00001 -0.00090 0.00042 -0.00047 2.18500 D48 -0.01471 0.00001 -0.00078 0.00048 -0.00029 -0.01501 D49 -3.13953 0.00000 0.00011 0.00055 0.00067 -3.13886 D50 0.03543 0.00000 0.00022 0.00021 0.00044 0.03587 D51 -3.14153 -0.00001 -0.00067 0.00050 -0.00017 3.14148 D52 0.05186 -0.00001 0.00042 -0.00012 0.00030 0.05216 D53 1.06117 -0.00003 -0.00369 -0.00341 -0.00710 1.05407 D54 3.13888 -0.00002 -0.00343 -0.00319 -0.00662 3.13225 D55 -1.06277 -0.00004 -0.00378 -0.00329 -0.00706 -1.06983 D56 -0.96808 -0.00003 -0.00318 -0.00267 -0.00585 -0.97393 D57 1.15716 -0.00003 -0.00303 -0.00280 -0.00583 1.15133 D58 -3.05157 -0.00001 -0.00286 -0.00255 -0.00541 -3.05698 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.029841 0.001800 NO RMS Displacement 0.006015 0.001200 NO Predicted change in Energy=-7.397651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165909 0.246795 0.101235 2 6 0 0.387908 0.147575 0.152858 3 6 0 0.486040 1.684017 -0.035521 4 6 0 -1.053673 1.785638 -0.062871 5 1 0 -1.578296 -0.264205 -0.798964 6 1 0 0.793757 -0.440291 -0.699165 7 1 0 0.992154 1.994980 -0.955699 8 1 0 0.964163 2.208336 0.806903 9 1 0 -1.481010 2.172561 -0.994021 10 1 0 -1.479792 2.358552 0.774101 11 6 0 -1.953622 -0.237613 1.291855 12 6 0 1.027951 -0.350850 1.423831 13 8 0 -2.729152 -1.162297 1.329869 14 8 0 1.734841 0.235353 2.205680 15 8 0 -1.717653 0.556355 2.391709 16 8 0 0.738812 -1.691432 1.561585 17 6 0 -2.415380 0.196311 3.614736 18 1 0 -2.126595 -0.814819 3.917527 19 1 0 -2.059032 0.954220 4.320662 20 1 0 -3.495828 0.258378 3.452670 21 6 0 1.271662 -2.361018 2.735185 22 1 0 2.358069 -2.233842 2.775377 23 1 0 0.798495 -1.948600 3.631175 24 1 0 0.984409 -3.404115 2.562987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557837 0.000000 3 C 2.193910 1.551055 0.000000 4 C 1.551633 2.192703 1.543305 0.000000 5 H 1.114245 2.222945 2.939370 2.240294 0.000000 6 H 2.225538 1.111864 2.246730 2.961862 2.380673 7 H 2.971615 2.237614 1.095252 2.241957 3.425740 8 H 2.980405 2.237540 1.101449 2.237597 3.893117 9 H 2.237733 2.984755 2.242027 1.095157 2.446496 10 H 2.238479 2.960181 2.230467 1.100150 3.059916 11 C 1.507555 2.632195 3.377357 2.595908 2.124406 12 C 2.630487 1.507798 2.562042 3.332870 3.426492 13 O 2.436968 3.580109 4.505912 3.665689 2.581272 14 O 3.583737 2.456830 2.946373 3.914782 4.500480 15 O 2.376241 3.100475 3.466890 2.824353 3.297443 16 O 3.085013 2.342987 3.742765 4.235785 3.602520 17 C 3.729399 4.454819 4.894475 4.231430 4.515920 18 H 4.076031 4.628354 5.356923 4.874126 4.780072 19 H 4.370547 4.899876 5.097678 4.573550 5.284528 20 H 4.081761 5.097495 5.482262 4.544851 4.693231 21 C 4.436230 3.707084 4.965513 5.516435 5.000909 22 H 5.071786 4.053429 5.172548 5.987641 5.670127 23 H 4.597730 4.081816 5.170898 5.569653 5.302118 24 H 4.900330 4.333478 5.734953 6.162989 5.265852 6 7 8 9 10 6 H 0.000000 7 H 2.456770 0.000000 8 H 3.051640 1.775688 0.000000 9 H 3.476853 2.479828 3.037018 0.000000 10 H 3.895261 3.038900 2.448787 1.777878 0.000000 11 C 3.399020 4.325919 3.838140 3.355225 2.689360 12 C 2.137747 3.341612 2.633269 4.302151 3.748571 13 O 4.129063 5.388908 5.027448 4.252012 3.777056 14 O 3.127341 3.693534 2.538344 4.932806 4.109898 15 O 4.105361 4.540687 3.526016 3.759161 2.433340 16 O 2.584446 4.471077 3.978507 5.137040 4.684517 17 C 5.414201 5.977908 4.832545 5.100908 3.690503 18 H 5.475635 6.431943 5.326184 5.784853 4.513287 19 H 5.939843 6.183276 4.801981 5.483094 3.858207 20 H 6.010526 6.526216 5.540212 5.243725 3.955991 21 C 3.963880 5.716246 4.969087 6.483635 5.804368 22 H 4.211453 5.802550 5.054781 6.954371 6.310654 23 H 4.585506 6.052169 5.028328 6.600951 5.648453 24 H 4.411602 6.444489 5.880803 7.059031 6.517723 11 12 13 14 15 11 C 0.000000 12 C 2.986640 0.000000 13 O 1.207448 3.844879 0.000000 14 O 3.829299 1.206075 4.758960 0.000000 15 O 1.376861 3.049287 2.259292 3.472372 0.000000 16 O 3.071733 1.378309 3.515743 2.262616 3.431599 17 C 2.407756 4.117764 2.676731 4.383070 1.453358 18 H 2.693926 4.047832 2.679513 4.352467 2.091763 19 H 3.256570 4.429932 3.724721 4.402658 1.998923 20 H 2.700653 4.995190 2.666907 5.377306 2.091969 21 C 4.122439 2.412430 4.406626 2.689991 4.191067 22 H 4.977594 2.672367 5.396065 2.609576 4.954181 23 H 3.996754 2.734561 4.284690 2.770998 3.760595 24 H 4.502725 3.259140 4.509640 3.733167 4.797478 16 17 18 19 20 16 O 0.000000 17 C 4.210455 0.000000 18 H 3.811754 1.094287 0.000000 19 H 4.737079 1.095327 1.815649 0.000000 20 H 5.030918 1.094297 1.800734 1.817137 0.000000 21 C 1.452451 4.572507 3.916224 4.959643 5.486800 22 H 2.095112 5.421807 4.840490 5.662369 6.398281 23 H 2.086361 3.863924 3.150176 4.131249 4.831545 24 H 1.999101 5.062392 4.268205 5.598842 5.854734 21 22 23 24 21 C 0.000000 22 H 1.094564 0.000000 23 H 1.093971 1.801673 0.000000 24 H 1.095545 1.817028 1.814970 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046371 0.810710 0.844770 2 6 0 -0.336571 1.446022 0.512043 3 6 0 0.359179 2.438276 -0.456013 4 6 0 1.726392 1.793601 -0.144705 5 1 0 1.331650 0.986322 1.907464 6 1 0 -0.795635 1.928279 1.402509 7 1 0 0.262172 3.491179 -0.170420 8 1 0 0.035863 2.341322 -1.504467 9 1 0 2.464062 2.459287 0.315811 10 1 0 2.198536 1.304653 -1.009771 11 6 0 1.245544 -0.656994 0.563887 12 6 0 -1.377494 0.579569 -0.150675 13 8 0 1.452742 -1.534766 1.366705 14 8 0 -1.853836 0.664960 -1.255403 15 8 0 1.207260 -0.906691 -0.789601 16 8 0 -1.805713 -0.362211 0.760047 17 6 0 1.383255 -2.289617 -1.200445 18 1 0 0.588293 -2.904658 -0.767752 19 1 0 1.303865 -2.222973 -2.290856 20 1 0 2.366821 -2.645590 -0.878940 21 6 0 -2.818362 -1.300163 0.307938 22 1 0 -3.691239 -0.754871 -0.064638 23 1 0 -2.395408 -1.937809 -0.473913 24 1 0 -3.042484 -1.863904 1.220179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0515304 0.9087584 0.6477069 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5892736495 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000005 -0.001465 0.003891 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269794925013 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9935 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 0.000007130 -0.000099546 -0.000159487 2 6 0.000052021 0.000101029 0.000108038 3 6 0.000004007 -0.000057516 -0.000135783 4 6 -0.000027784 0.000054461 0.000166469 5 1 0.000010043 0.000003227 0.000058735 6 1 -0.000020343 -0.000007229 -0.000055495 7 1 -0.000003928 0.000005126 0.000023799 8 1 -0.000004612 0.000002335 0.000044937 9 1 -0.000000856 -0.000004298 -0.000036219 10 1 0.000010438 -0.000013880 -0.000046445 11 6 0.000057066 0.000060001 0.000075192 12 6 -0.000011600 -0.000068175 0.000005419 13 8 -0.000023863 -0.000016361 -0.000008651 14 8 -0.000009029 0.000018593 0.000013421 15 8 -0.000087617 0.000001962 0.000002581 16 8 0.000011914 0.000030353 -0.000070031 17 6 0.000049099 -0.000011129 -0.000049872 18 1 -0.000019569 -0.000014316 0.000000773 19 1 0.000019733 0.000013723 0.000019193 20 1 -0.000016483 0.000012344 0.000000915 21 6 0.000002150 -0.000013850 0.000021235 22 1 0.000001382 -0.000001601 -0.000011697 23 1 0.000010437 0.000008373 0.000024290 24 1 -0.000009735 -0.000003628 0.000008684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166469 RMS 0.000048299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052649 RMS 0.000018110 Search for a local minimum. Step number 17 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.27D-06 DEPred=-7.40D-07 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 2.2534D+00 7.3125D-02 Trust test= 1.71D+00 RLast= 2.44D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00098 0.00167 0.00203 0.00628 0.01295 Eigenvalues --- 0.01316 0.01976 0.02299 0.02418 0.03154 Eigenvalues --- 0.03703 0.03789 0.04216 0.04494 0.04855 Eigenvalues --- 0.04962 0.04981 0.05446 0.06210 0.06302 Eigenvalues --- 0.06449 0.06937 0.08286 0.09606 0.10388 Eigenvalues --- 0.10501 0.10885 0.11040 0.13632 0.15286 Eigenvalues --- 0.15896 0.16041 0.16075 0.16172 0.16244 Eigenvalues --- 0.18928 0.19545 0.23199 0.24535 0.25265 Eigenvalues --- 0.25306 0.25856 0.26305 0.27296 0.28445 Eigenvalues --- 0.28867 0.30394 0.32222 0.32496 0.32517 Eigenvalues --- 0.32597 0.32608 0.33952 0.35896 0.36975 Eigenvalues --- 0.37223 0.37241 0.37283 0.37458 0.37953 Eigenvalues --- 0.39757 0.42537 0.45599 0.55598 0.82432 Eigenvalues --- 0.87237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.38024507D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77491 -0.76509 -0.13923 0.13054 -0.00112 Iteration 1 RMS(Cart)= 0.00598301 RMS(Int)= 0.00003242 Iteration 2 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94389 0.00002 -0.00024 0.00001 -0.00023 2.94366 R2 2.93216 0.00001 0.00002 0.00003 0.00005 2.93221 R3 2.10562 -0.00005 -0.00004 -0.00007 -0.00011 2.10551 R4 2.84887 0.00003 -0.00006 0.00007 0.00002 2.84888 R5 2.93107 -0.00003 0.00016 -0.00010 0.00006 2.93113 R6 2.10112 0.00004 0.00018 0.00000 0.00018 2.10129 R7 2.84933 0.00000 -0.00019 0.00003 -0.00016 2.84917 R8 2.91642 0.00001 -0.00005 -0.00003 -0.00008 2.91634 R9 2.06973 -0.00002 0.00002 -0.00004 -0.00003 2.06970 R10 2.08144 0.00003 0.00000 0.00003 0.00004 2.08148 R11 2.06955 0.00003 0.00001 0.00002 0.00003 2.06958 R12 2.07898 -0.00005 0.00004 -0.00008 -0.00003 2.07895 R13 2.28175 0.00003 -0.00015 0.00001 -0.00013 2.28161 R14 2.60189 -0.00003 0.00031 -0.00009 0.00021 2.60210 R15 2.27915 0.00001 0.00002 0.00000 0.00001 2.27916 R16 2.60463 -0.00003 0.00010 0.00006 0.00016 2.60479 R17 2.74645 -0.00004 -0.00011 -0.00002 -0.00013 2.74632 R18 2.74473 0.00004 -0.00011 0.00008 -0.00004 2.74470 R19 2.06790 0.00001 0.00003 0.00004 0.00008 2.06798 R20 2.06987 0.00003 -0.00002 0.00003 0.00001 2.06988 R21 2.06792 0.00002 0.00007 0.00000 0.00006 2.06799 R22 2.06843 0.00000 0.00007 0.00000 0.00007 2.06850 R23 2.06731 0.00002 0.00000 0.00003 0.00003 2.06734 R24 2.07028 0.00000 0.00011 -0.00003 0.00009 2.07037 A1 1.56532 0.00000 0.00010 -0.00005 0.00005 1.56537 A2 1.94627 0.00000 0.00024 0.00000 0.00024 1.94650 A3 2.06522 0.00003 -0.00026 0.00018 -0.00007 2.06515 A4 1.97812 0.00002 0.00017 0.00013 0.00030 1.97842 A5 2.02639 -0.00004 -0.00043 -0.00028 -0.00070 2.02569 A6 1.87267 0.00000 0.00017 0.00002 0.00018 1.87285 A7 1.56678 0.00000 -0.00004 0.00004 0.00000 1.56678 A8 1.95234 -0.00002 -0.00002 -0.00013 -0.00015 1.95219 A9 2.06278 0.00000 0.00028 -0.00012 0.00016 2.06295 A10 1.99060 -0.00001 -0.00007 -0.00005 -0.00012 1.99047 A11 1.98556 0.00001 0.00012 0.00016 0.00029 1.98584 A12 1.89254 0.00001 -0.00023 0.00008 -0.00015 1.89239 A13 1.57505 0.00001 -0.00001 0.00001 0.00000 1.57505 A14 1.99601 0.00001 0.00005 0.00008 0.00012 1.99614 A15 1.98900 -0.00002 -0.00014 -0.00003 -0.00017 1.98883 A16 2.01245 0.00000 0.00019 -0.00002 0.00017 2.01262 A17 1.99905 -0.00002 0.00027 -0.00013 0.00014 1.99919 A18 1.88266 0.00001 -0.00029 0.00007 -0.00021 1.88244 A19 1.57578 -0.00001 -0.00005 0.00001 -0.00005 1.57574 A20 1.99554 -0.00001 0.00007 -0.00008 -0.00001 1.99553 A21 1.99104 0.00001 0.00008 0.00007 0.00015 1.99119 A22 2.01267 -0.00002 0.00005 -0.00009 -0.00004 2.01262 A23 1.99022 0.00002 0.00002 0.00005 0.00007 1.99029 A24 1.88780 0.00000 -0.00013 0.00004 -0.00010 1.88771 A25 2.22250 -0.00002 0.00056 -0.00010 0.00046 2.22296 A26 1.93482 0.00003 -0.00031 0.00010 -0.00021 1.93461 A27 2.12532 -0.00001 -0.00025 0.00000 -0.00025 2.12507 A28 2.25824 -0.00001 -0.00022 0.00007 -0.00015 2.25810 A29 1.89306 0.00000 0.00013 -0.00009 0.00004 1.89310 A30 2.13046 0.00001 0.00008 0.00001 0.00008 2.13054 A31 2.03430 0.00002 -0.00008 0.00005 -0.00003 2.03427 A32 2.04001 -0.00003 -0.00031 0.00005 -0.00026 2.03975 A33 1.91247 0.00002 0.00029 0.00035 0.00064 1.91311 A34 1.78723 -0.00001 0.00005 -0.00005 0.00000 1.78723 A35 1.91274 0.00000 -0.00024 -0.00019 -0.00044 1.91231 A36 1.95539 0.00000 0.00017 0.00000 0.00017 1.95555 A37 1.93259 -0.00001 -0.00007 -0.00005 -0.00011 1.93248 A38 1.95781 0.00000 -0.00019 -0.00005 -0.00024 1.95757 A39 1.91796 -0.00002 -0.00019 -0.00013 -0.00031 1.91765 A40 1.90637 0.00002 0.00034 0.00022 0.00056 1.90693 A41 1.78824 0.00001 0.00001 -0.00003 -0.00002 1.78822 A42 1.93416 -0.00001 -0.00008 -0.00004 -0.00012 1.93404 A43 1.95697 0.00000 -0.00021 -0.00002 -0.00023 1.95674 A44 1.95441 0.00000 0.00015 0.00000 0.00015 1.95455 D1 -0.01548 -0.00002 -0.00001 0.00020 0.00019 -0.01529 D2 -2.03915 -0.00001 0.00009 0.00026 0.00035 -2.03880 D3 2.02774 0.00000 0.00019 0.00038 0.00057 2.02831 D4 1.99280 0.00001 0.00027 0.00032 0.00058 1.99338 D5 -0.03087 0.00002 0.00036 0.00038 0.00075 -0.03012 D6 -2.24716 0.00002 0.00046 0.00050 0.00096 -2.24620 D7 -2.10632 0.00002 0.00051 0.00050 0.00100 -2.10532 D8 2.15320 0.00003 0.00060 0.00056 0.00117 2.15436 D9 -0.06309 0.00004 0.00070 0.00068 0.00138 -0.06171 D10 0.01556 0.00002 0.00001 -0.00020 -0.00019 0.01537 D11 2.07746 -0.00001 0.00006 -0.00032 -0.00026 2.07719 D12 -2.02008 -0.00001 0.00000 -0.00028 -0.00028 -2.02036 D13 -1.96352 0.00001 -0.00033 -0.00020 -0.00053 -1.96404 D14 0.09838 -0.00001 -0.00029 -0.00032 -0.00060 0.09778 D15 2.28403 -0.00001 -0.00034 -0.00028 -0.00062 2.28341 D16 2.13995 0.00003 -0.00035 -0.00009 -0.00045 2.13951 D17 -2.08134 0.00001 -0.00031 -0.00022 -0.00052 -2.08186 D18 0.10432 0.00001 -0.00036 -0.00018 -0.00054 0.10378 D19 -2.01856 -0.00002 -0.00549 -0.00145 -0.00694 -2.02549 D20 1.15847 0.00000 -0.00553 -0.00159 -0.00712 1.15135 D21 2.43370 0.00000 -0.00516 -0.00132 -0.00648 2.42722 D22 -0.67246 0.00002 -0.00520 -0.00146 -0.00666 -0.67912 D23 0.20100 0.00000 -0.00521 -0.00129 -0.00650 0.19450 D24 -2.90515 0.00002 -0.00525 -0.00143 -0.00668 -2.91184 D25 0.01557 0.00002 0.00001 -0.00020 -0.00019 0.01538 D26 -2.04583 0.00000 -0.00021 -0.00020 -0.00041 -2.04624 D27 2.06025 0.00000 0.00027 -0.00035 -0.00007 2.06017 D28 2.00441 0.00000 -0.00005 -0.00033 -0.00038 2.00403 D29 -0.05699 -0.00002 -0.00027 -0.00034 -0.00060 -0.05759 D30 -2.23410 -0.00002 0.00021 -0.00048 -0.00027 -2.23436 D31 -2.09551 0.00001 -0.00032 -0.00013 -0.00044 -2.09596 D32 2.12627 0.00000 -0.00053 -0.00013 -0.00066 2.12561 D33 -0.05083 -0.00001 -0.00005 -0.00027 -0.00033 -0.05116 D34 -1.98694 0.00000 -0.00129 -0.00164 -0.00293 -1.98987 D35 1.21198 -0.00001 -0.00098 -0.00160 -0.00258 1.20940 D36 -0.18303 0.00001 -0.00110 -0.00155 -0.00265 -0.18568 D37 3.01588 0.00000 -0.00078 -0.00152 -0.00230 3.01358 D38 2.05166 0.00001 -0.00128 -0.00143 -0.00271 2.04894 D39 -1.03262 0.00001 -0.00097 -0.00140 -0.00236 -1.03498 D40 -0.01563 -0.00002 -0.00001 0.00020 0.00019 -0.01544 D41 -2.06244 0.00000 -0.00007 0.00031 0.00024 -2.06220 D42 2.02074 0.00000 0.00006 0.00030 0.00035 2.02109 D43 2.03127 0.00000 0.00009 0.00029 0.00037 2.03164 D44 -0.01554 0.00001 0.00002 0.00040 0.00042 -0.01512 D45 -2.21554 0.00001 0.00015 0.00038 0.00053 -2.21501 D46 -2.05138 0.00000 0.00009 0.00026 0.00035 -2.05103 D47 2.18500 0.00001 0.00003 0.00037 0.00040 2.18539 D48 -0.01501 0.00001 0.00015 0.00036 0.00051 -0.01450 D49 -3.13886 -0.00002 0.00002 -0.00048 -0.00046 -3.13932 D50 0.03587 0.00000 -0.00004 -0.00061 -0.00065 0.03522 D51 3.14148 -0.00001 -0.00020 -0.00044 -0.00063 3.14084 D52 0.05216 -0.00002 0.00010 -0.00041 -0.00031 0.05185 D53 1.05407 -0.00003 -0.00508 -0.00393 -0.00901 1.04505 D54 3.13225 -0.00002 -0.00473 -0.00380 -0.00853 3.12372 D55 -1.06983 -0.00003 -0.00503 -0.00397 -0.00900 -1.07883 D56 -0.97393 -0.00002 -0.00416 -0.00329 -0.00745 -0.98138 D57 1.15133 -0.00003 -0.00416 -0.00328 -0.00744 1.14390 D58 -3.05698 -0.00002 -0.00384 -0.00320 -0.00704 -3.06402 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.028586 0.001800 NO RMS Displacement 0.005985 0.001200 NO Predicted change in Energy=-6.238428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165519 0.245957 0.099637 2 6 0 0.388229 0.148658 0.153305 3 6 0 0.484722 1.685235 -0.035087 4 6 0 -1.055031 1.784920 -0.064757 5 1 0 -1.576360 -0.266052 -0.800624 6 1 0 0.795808 -0.438716 -0.698352 7 1 0 0.991993 1.996865 -0.954386 8 1 0 0.961061 2.210073 0.808051 9 1 0 -1.481432 2.171003 -0.996704 10 1 0 -1.483165 2.357658 0.771283 11 6 0 -1.954055 -0.238126 1.289856 12 6 0 1.027374 -0.349284 1.424820 13 8 0 -2.733521 -1.159441 1.326877 14 8 0 1.734775 0.236979 2.206173 15 8 0 -1.713187 0.552121 2.391469 16 8 0 0.737025 -1.689586 1.563609 17 6 0 -2.411456 0.192500 3.614228 18 1 0 -2.134702 -0.824145 3.909848 19 1 0 -2.043905 0.941461 4.323959 20 1 0 -3.491512 0.269173 3.455603 21 6 0 1.269755 -2.358505 2.737621 22 1 0 2.357174 -2.238407 2.772957 23 1 0 0.803125 -1.939995 3.634234 24 1 0 0.975120 -3.400351 2.570088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557716 0.000000 3 C 2.193847 1.551087 0.000000 4 C 1.551657 2.192693 1.543262 0.000000 5 H 1.114187 2.222965 2.939664 2.240484 0.000000 6 H 2.225391 1.111957 2.246745 2.961689 2.380641 7 H 2.971785 2.237718 1.095239 2.242024 3.426496 8 H 2.980259 2.237468 1.101470 2.237672 3.893268 9 H 2.237759 2.984633 2.241972 1.095173 2.446772 10 H 2.238591 2.960354 2.230463 1.100132 3.059972 11 C 1.507563 2.632042 3.376748 2.595368 2.124509 12 C 2.630438 1.507715 2.562239 3.333179 3.426217 13 O 2.437189 3.582417 4.506020 3.663773 2.581361 14 O 3.584590 2.456676 2.946749 3.916154 4.500832 15 O 2.376167 3.096467 3.464524 2.825952 3.298118 16 O 3.083701 2.343023 3.742847 4.235000 3.601083 17 C 3.729285 4.451758 4.892198 4.232094 4.516478 18 H 4.074572 4.628514 5.359187 4.875489 4.776166 19 H 4.370375 4.892664 5.093961 4.577130 5.285644 20 H 4.083294 5.096281 5.477279 4.541680 4.697844 21 C 4.435396 3.706972 4.965483 5.515970 4.999791 22 H 5.072284 4.054306 5.175534 5.990235 5.668629 23 H 4.598622 4.080622 5.167939 5.568686 5.303961 24 H 4.897043 4.333676 5.735034 6.160435 5.262659 6 7 8 9 10 6 H 0.000000 7 H 2.456847 0.000000 8 H 3.051662 1.775556 0.000000 9 H 3.476416 2.479909 3.037176 0.000000 10 H 3.895286 3.038834 2.448954 1.777813 0.000000 11 C 3.399258 4.325622 3.837150 3.354942 2.688634 12 C 2.137635 3.341600 2.633460 4.302295 3.749327 13 O 4.132451 5.389423 5.027200 4.249543 3.773865 14 O 3.126419 3.692974 2.538992 4.933849 4.112339 15 O 4.101683 4.538725 3.522445 3.762208 2.436776 16 O 2.585460 4.471603 3.978492 5.136234 4.683717 17 C 5.411407 5.975904 4.828986 5.102951 3.692150 18 H 5.474664 6.433902 5.330232 5.785493 4.516521 19 H 5.932324 6.179926 4.795916 5.489773 3.865430 20 H 6.011452 6.521866 5.531910 5.242177 3.949785 21 C 3.964357 5.716408 4.968947 6.483106 5.804072 22 H 4.210313 5.804682 5.059542 6.956158 6.314960 23 H 4.585324 6.048965 5.023477 6.600386 5.647427 24 H 4.414311 6.446096 5.880632 7.056674 6.514103 11 12 13 14 15 11 C 0.000000 12 C 2.986552 0.000000 13 O 1.207377 3.848412 0.000000 14 O 3.830513 1.206082 4.763278 0.000000 15 O 1.376975 3.042633 2.259177 3.467289 0.000000 16 O 3.069786 1.378395 3.518775 2.262752 3.422592 17 C 2.407771 4.112492 2.676461 4.379022 1.453288 18 H 2.690801 4.049640 2.672591 4.359054 2.092190 19 H 3.256575 4.416309 3.724494 4.388591 1.998869 20 H 2.703994 4.992684 2.673380 5.373656 2.091621 21 C 4.121284 2.412294 4.410688 2.689836 4.182045 22 H 4.978695 2.674813 5.400971 2.614605 4.949789 23 H 3.999313 2.731695 4.294301 2.765239 3.753256 24 H 4.496524 3.259352 4.507912 3.733588 4.783402 16 17 18 19 20 16 O 0.000000 17 C 4.202406 0.000000 18 H 3.807970 1.094327 0.000000 19 H 4.719693 1.095332 1.815791 0.000000 20 H 5.029601 1.094331 1.800726 1.817024 0.000000 21 C 1.452432 4.563703 3.913912 4.938277 5.485421 22 H 2.094901 5.418199 4.844545 5.646828 6.400085 23 H 2.086758 3.857650 3.154665 4.109025 4.832828 24 H 1.999102 5.046554 4.254737 5.571526 5.848106 21 22 23 24 21 C 0.000000 22 H 1.094601 0.000000 23 H 1.093988 1.801643 0.000000 24 H 1.095592 1.816960 1.815112 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052489 0.805200 0.843868 2 6 0 -0.327012 1.448124 0.512044 3 6 0 0.373506 2.435855 -0.457252 4 6 0 1.737312 1.783797 -0.146588 5 1 0 1.339661 0.979158 1.906263 6 1 0 -0.782339 1.933651 1.402768 7 1 0 0.282480 3.489512 -0.172527 8 1 0 0.048620 2.339938 -1.505338 9 1 0 2.478946 2.445654 0.313116 10 1 0 2.206256 1.291932 -1.011718 11 6 0 1.243381 -0.663504 0.562414 12 6 0 -1.373719 0.587318 -0.148728 13 8 0 1.452686 -1.542020 1.363762 14 8 0 -1.852637 0.676340 -1.252063 15 8 0 1.193917 -0.913566 -0.790760 16 8 0 -1.804149 -0.353324 0.762258 17 6 0 1.361578 -2.297240 -1.202322 18 1 0 0.573195 -2.911258 -0.756245 19 1 0 1.265192 -2.232018 -2.291454 20 1 0 2.349896 -2.653543 -0.895993 21 6 0 -2.823013 -1.285283 0.311786 22 1 0 -3.696932 -0.734670 -0.050487 23 1 0 -2.408468 -1.919349 -0.477469 24 1 0 -3.042184 -1.854042 1.222169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0515569 0.9097729 0.6480699 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6467717071 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000031 -0.001160 0.002887 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269795918349 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9935 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 -0.000047641 -0.000107560 -0.000106840 2 6 0.000076722 0.000090358 0.000004807 3 6 0.000056447 -0.000071509 -0.000096961 4 6 -0.000042393 0.000066341 0.000133188 5 1 0.000002823 0.000007441 0.000045293 6 1 -0.000020414 0.000014223 -0.000031320 7 1 -0.000013593 -0.000003004 0.000011267 8 1 -0.000020224 0.000005849 0.000044636 9 1 -0.000000614 -0.000008306 -0.000037029 10 1 0.000015218 -0.000023030 -0.000040964 11 6 0.000099053 0.000157823 0.000154507 12 6 0.000028923 -0.000066606 0.000016763 13 8 -0.000069507 -0.000095357 -0.000056737 14 8 -0.000025544 -0.000015272 0.000009550 15 8 -0.000108474 0.000002352 -0.000037591 16 8 0.000044518 0.000067530 -0.000044841 17 6 0.000007678 -0.000011667 -0.000017388 18 1 -0.000015199 -0.000003342 -0.000004016 19 1 0.000028263 0.000009154 0.000023208 20 1 0.000009923 0.000007802 -0.000007341 21 6 0.000026716 -0.000059278 0.000028996 22 1 -0.000026475 0.000007359 -0.000019909 23 1 0.000006243 0.000008185 0.000014892 24 1 -0.000012448 0.000020514 0.000013831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157823 RMS 0.000053363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115898 RMS 0.000027383 Search for a local minimum. Step number 18 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -9.93D-07 DEPred=-6.24D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.69D-02 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00073 0.00156 0.00185 0.00550 0.01295 Eigenvalues --- 0.01327 0.01895 0.02289 0.02406 0.03155 Eigenvalues --- 0.03679 0.03805 0.04070 0.04455 0.04868 Eigenvalues --- 0.04965 0.04998 0.05337 0.06212 0.06295 Eigenvalues --- 0.06477 0.06899 0.08288 0.09481 0.10385 Eigenvalues --- 0.10505 0.10930 0.11041 0.13602 0.15299 Eigenvalues --- 0.15838 0.16013 0.16103 0.16167 0.16272 Eigenvalues --- 0.19101 0.19769 0.23180 0.24833 0.25287 Eigenvalues --- 0.25580 0.25869 0.26905 0.27596 0.28653 Eigenvalues --- 0.29577 0.30514 0.32407 0.32486 0.32503 Eigenvalues --- 0.32598 0.32610 0.33301 0.35853 0.37105 Eigenvalues --- 0.37230 0.37252 0.37286 0.37455 0.39614 Eigenvalues --- 0.40069 0.42202 0.48505 0.55576 0.82516 Eigenvalues --- 0.91692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.97716018D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23206 -1.23728 -0.35064 0.36190 -0.00605 Iteration 1 RMS(Cart)= 0.00745500 RMS(Int)= 0.00005742 Iteration 2 RMS(Cart)= 0.00005914 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94366 0.00009 -0.00017 0.00007 -0.00010 2.94356 R2 2.93221 0.00001 0.00012 0.00001 0.00013 2.93234 R3 2.10551 -0.00004 -0.00022 0.00002 -0.00021 2.10530 R4 2.84888 0.00005 0.00005 0.00002 0.00008 2.84896 R5 2.93113 -0.00005 0.00001 -0.00009 -0.00008 2.93105 R6 2.10129 0.00001 0.00026 -0.00003 0.00023 2.10153 R7 2.84917 0.00005 -0.00017 -0.00004 -0.00022 2.84895 R8 2.91634 0.00003 -0.00006 0.00008 0.00002 2.91636 R9 2.06970 -0.00002 -0.00007 -0.00001 -0.00008 2.06962 R10 2.08148 0.00003 0.00012 0.00002 0.00014 2.08162 R11 2.06958 0.00003 0.00009 0.00002 0.00011 2.06969 R12 2.07895 -0.00005 -0.00013 -0.00001 -0.00014 2.07881 R13 2.28161 0.00012 -0.00013 0.00007 -0.00006 2.28156 R14 2.60210 -0.00005 0.00013 0.00005 0.00019 2.60229 R15 2.27916 -0.00002 0.00001 -0.00004 -0.00003 2.27913 R16 2.60479 -0.00005 0.00008 0.00004 0.00012 2.60491 R17 2.74632 -0.00002 -0.00016 -0.00001 -0.00017 2.74614 R18 2.74470 0.00004 0.00002 -0.00008 -0.00006 2.74464 R19 2.06798 0.00000 0.00010 -0.00002 0.00008 2.06806 R20 2.06988 0.00003 0.00006 0.00000 0.00006 2.06994 R21 2.06799 -0.00001 0.00010 -0.00007 0.00003 2.06801 R22 2.06850 -0.00003 0.00008 -0.00008 -0.00001 2.06849 R23 2.06734 0.00001 0.00006 -0.00002 0.00004 2.06738 R24 2.07037 -0.00002 0.00009 -0.00006 0.00004 2.07040 A1 1.56537 -0.00002 0.00001 -0.00003 -0.00002 1.56536 A2 1.94650 -0.00001 0.00034 0.00005 0.00039 1.94689 A3 2.06515 0.00006 -0.00001 0.00006 0.00004 2.06519 A4 1.97842 0.00002 0.00052 -0.00003 0.00048 1.97890 A5 2.02569 -0.00003 -0.00098 -0.00002 -0.00100 2.02469 A6 1.87285 -0.00002 0.00014 -0.00002 0.00012 1.87298 A7 1.56678 0.00000 0.00003 0.00003 0.00007 1.56685 A8 1.95219 -0.00001 -0.00041 0.00010 -0.00031 1.95188 A9 2.06295 0.00001 0.00015 -0.00013 0.00002 2.06297 A10 1.99047 0.00000 -0.00024 -0.00006 -0.00030 1.99017 A11 1.98584 0.00000 0.00051 -0.00002 0.00049 1.98633 A12 1.89239 0.00000 -0.00004 0.00006 0.00002 1.89241 A13 1.57505 0.00002 0.00002 0.00000 0.00002 1.57507 A14 1.99614 0.00000 0.00027 0.00001 0.00028 1.99642 A15 1.98883 -0.00001 -0.00030 -0.00002 -0.00032 1.98851 A16 2.01262 -0.00001 0.00025 0.00005 0.00029 2.01292 A17 1.99919 -0.00002 -0.00003 -0.00010 -0.00013 1.99907 A18 1.88244 0.00002 -0.00016 0.00005 -0.00012 1.88232 A19 1.57574 0.00000 -0.00004 0.00000 -0.00004 1.57569 A20 1.99553 -0.00001 -0.00014 -0.00003 -0.00018 1.99536 A21 1.99119 0.00000 0.00028 -0.00001 0.00027 1.99147 A22 2.01262 -0.00002 -0.00018 0.00002 -0.00016 2.01247 A23 1.99029 0.00002 0.00018 -0.00002 0.00017 1.99046 A24 1.88771 0.00001 -0.00008 0.00003 -0.00005 1.88765 A25 2.22296 -0.00010 0.00039 -0.00016 0.00023 2.22319 A26 1.93461 0.00007 -0.00013 0.00008 -0.00004 1.93457 A27 2.12507 0.00004 -0.00026 0.00008 -0.00017 2.12490 A28 2.25810 0.00001 -0.00018 0.00026 0.00008 2.25818 A29 1.89310 0.00001 0.00005 -0.00018 -0.00013 1.89297 A30 2.13054 -0.00002 0.00012 -0.00006 0.00006 2.13061 A31 2.03427 0.00003 0.00004 0.00004 0.00008 2.03435 A32 2.03975 0.00000 -0.00034 0.00002 -0.00031 2.03943 A33 1.91311 0.00001 0.00071 0.00024 0.00095 1.91406 A34 1.78723 0.00000 -0.00001 0.00005 0.00004 1.78727 A35 1.91231 -0.00002 -0.00040 -0.00034 -0.00074 1.91157 A36 1.95555 0.00000 0.00015 0.00003 0.00017 1.95573 A37 1.93248 0.00000 -0.00016 0.00000 -0.00016 1.93231 A38 1.95757 0.00001 -0.00025 0.00002 -0.00023 1.95733 A39 1.91765 -0.00004 -0.00035 -0.00033 -0.00068 1.91697 A40 1.90693 0.00001 0.00058 0.00022 0.00080 1.90773 A41 1.78822 0.00001 -0.00002 -0.00001 -0.00002 1.78820 A42 1.93404 0.00000 -0.00013 0.00001 -0.00012 1.93393 A43 1.95674 0.00002 -0.00019 0.00005 -0.00014 1.95660 A44 1.95455 0.00000 0.00013 0.00005 0.00018 1.95473 D1 -0.01529 -0.00001 0.00066 0.00024 0.00090 -0.01440 D2 -2.03880 0.00000 0.00099 0.00027 0.00126 -2.03754 D3 2.02831 0.00000 0.00131 0.00020 0.00152 2.02982 D4 1.99338 0.00001 0.00129 0.00019 0.00149 1.99487 D5 -0.03012 0.00001 0.00162 0.00023 0.00185 -0.02828 D6 -2.24620 0.00001 0.00195 0.00016 0.00211 -2.24410 D7 -2.10532 0.00003 0.00181 0.00026 0.00206 -2.10325 D8 2.15436 0.00003 0.00213 0.00029 0.00243 2.15679 D9 -0.06171 0.00003 0.00246 0.00022 0.00268 -0.05903 D10 0.01537 0.00000 -0.00066 -0.00024 -0.00090 0.01447 D11 2.07719 -0.00002 -0.00092 -0.00022 -0.00114 2.07605 D12 -2.02036 -0.00002 -0.00091 -0.00022 -0.00113 -2.02149 D13 -1.96404 0.00002 -0.00114 -0.00027 -0.00141 -1.96546 D14 0.09778 -0.00001 -0.00140 -0.00025 -0.00166 0.09612 D15 2.28341 0.00000 -0.00139 -0.00025 -0.00164 2.28177 D16 2.13951 0.00006 -0.00096 -0.00019 -0.00116 2.13835 D17 -2.08186 0.00003 -0.00122 -0.00018 -0.00140 -2.08326 D18 0.10378 0.00003 -0.00121 -0.00017 -0.00138 0.10239 D19 -2.02549 -0.00001 -0.00657 -0.00078 -0.00734 -2.03284 D20 1.15135 0.00002 -0.00671 -0.00096 -0.00767 1.14369 D21 2.42722 0.00000 -0.00590 -0.00076 -0.00667 2.42055 D22 -0.67912 0.00003 -0.00605 -0.00094 -0.00699 -0.68611 D23 0.19450 0.00001 -0.00597 -0.00068 -0.00665 0.18785 D24 -2.91184 0.00004 -0.00611 -0.00087 -0.00698 -2.91881 D25 0.01538 0.00001 -0.00066 -0.00024 -0.00090 0.01448 D26 -2.04624 0.00001 -0.00102 -0.00029 -0.00131 -2.04755 D27 2.06017 0.00000 -0.00076 -0.00035 -0.00111 2.05906 D28 2.00403 -0.00001 -0.00115 -0.00013 -0.00127 2.00275 D29 -0.05759 -0.00001 -0.00150 -0.00018 -0.00169 -0.05928 D30 -2.23436 -0.00002 -0.00125 -0.00024 -0.00148 -2.23585 D31 -2.09596 -0.00001 -0.00098 -0.00010 -0.00109 -2.09705 D32 2.12561 -0.00001 -0.00134 -0.00016 -0.00150 2.12411 D33 -0.05116 -0.00002 -0.00108 -0.00022 -0.00129 -0.05246 D34 -1.98987 0.00000 -0.00221 0.00108 -0.00114 -1.99100 D35 1.20940 0.00000 -0.00212 0.00074 -0.00138 1.20802 D36 -0.18568 0.00001 -0.00175 0.00103 -0.00072 -0.18640 D37 3.01358 0.00001 -0.00166 0.00070 -0.00096 3.01262 D38 2.04894 0.00001 -0.00172 0.00099 -0.00073 2.04821 D39 -1.03498 0.00000 -0.00162 0.00065 -0.00097 -1.03595 D40 -0.01544 -0.00001 0.00067 0.00024 0.00091 -0.01453 D41 -2.06220 0.00001 0.00090 0.00027 0.00117 -2.06103 D42 2.02109 0.00000 0.00101 0.00022 0.00123 2.02232 D43 2.03164 0.00000 0.00104 0.00026 0.00131 2.03295 D44 -0.01512 0.00001 0.00127 0.00030 0.00157 -0.01355 D45 -2.21501 0.00001 0.00138 0.00025 0.00163 -2.21338 D46 -2.05103 0.00000 0.00100 0.00028 0.00129 -2.04974 D47 2.18539 0.00001 0.00123 0.00032 0.00155 2.18694 D48 -0.01450 0.00000 0.00134 0.00027 0.00161 -0.01289 D49 -3.13932 -0.00002 -0.00026 -0.00003 -0.00028 -3.13960 D50 0.03522 0.00001 -0.00040 -0.00019 -0.00059 0.03463 D51 3.14084 -0.00001 -0.00099 0.00043 -0.00056 3.14029 D52 0.05185 -0.00001 -0.00089 0.00011 -0.00078 0.05107 D53 1.04505 -0.00003 -0.00922 -0.00521 -0.01443 1.03062 D54 3.12372 -0.00003 -0.00874 -0.00505 -0.01379 3.10994 D55 -1.07883 -0.00002 -0.00922 -0.00515 -0.01437 -1.09320 D56 -0.98138 -0.00002 -0.00759 -0.00427 -0.01187 -0.99325 D57 1.14390 -0.00003 -0.00761 -0.00433 -0.01193 1.13196 D58 -3.06402 -0.00002 -0.00720 -0.00418 -0.01138 -3.07540 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.034516 0.001800 NO RMS Displacement 0.007457 0.001200 NO Predicted change in Energy=-6.733405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164971 0.244429 0.098116 2 6 0 0.388808 0.149950 0.154375 3 6 0 0.482930 1.686654 -0.033813 4 6 0 -1.056932 1.783509 -0.067449 5 1 0 -1.573852 -0.269458 -0.801833 6 1 0 0.798623 -0.436467 -0.697030 7 1 0 0.992278 1.999484 -0.951504 8 1 0 0.956013 2.212148 0.810845 9 1 0 -1.481566 2.167742 -1.001035 10 1 0 -1.488327 2.356447 0.766675 11 6 0 -1.954578 -0.238603 1.288104 12 6 0 1.026674 -0.347594 1.426553 13 8 0 -2.737786 -1.156731 1.324333 14 8 0 1.732527 0.239076 2.208972 15 8 0 -1.709276 0.548504 2.391109 16 8 0 0.736954 -1.688159 1.564756 17 6 0 -2.408186 0.189864 3.613681 18 1 0 -2.147842 -0.833796 3.900022 19 1 0 -2.025640 0.926732 4.328178 20 1 0 -3.487363 0.286137 3.459728 21 6 0 1.269387 -2.356713 2.739072 22 1 0 2.357959 -2.245742 2.768038 23 1 0 0.811333 -1.930707 3.636604 24 1 0 0.965147 -3.396713 2.577207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557666 0.000000 3 C 2.193855 1.551043 0.000000 4 C 1.551725 2.192689 1.543271 0.000000 5 H 1.114078 2.223121 2.940507 2.240803 0.000000 6 H 2.225215 1.112081 2.246589 2.961038 2.380654 7 H 2.972481 2.237839 1.095196 2.242199 3.428633 8 H 2.979677 2.237261 1.101544 2.237651 3.893496 9 H 2.237744 2.984084 2.241920 1.095231 2.447068 10 H 2.238784 2.960942 2.230529 1.100056 3.059887 11 C 1.507604 2.632066 3.375726 2.594654 2.124556 12 C 2.630313 1.507601 2.562517 3.333925 3.425572 13 O 2.437336 3.584942 4.505820 3.661604 2.581197 14 O 3.584863 2.456602 2.947382 3.917709 4.500632 15 O 2.376247 3.092537 3.461416 2.827596 3.298830 16 O 3.082735 2.342867 3.742903 4.234926 3.599067 17 C 3.729311 4.448771 4.889085 4.232766 4.517062 18 H 4.072234 4.629494 5.361780 4.876597 4.770260 19 H 4.370322 4.884013 5.088946 4.581921 5.286964 20 H 4.086034 5.095940 5.470786 4.537631 4.704371 21 C 4.434714 3.706675 4.965504 5.516317 4.997864 22 H 5.073507 4.055629 5.179754 5.994692 5.666464 23 H 4.599771 4.078429 5.163828 5.568287 5.305523 24 H 4.892976 4.333716 5.735031 6.157736 5.257770 6 7 8 9 10 6 H 0.000000 7 H 2.456851 0.000000 8 H 3.051822 1.775504 0.000000 9 H 3.474706 2.480054 3.037544 0.000000 10 H 3.895246 3.038579 2.448994 1.777766 0.000000 11 C 3.400003 4.325372 3.834775 3.354758 2.687670 12 C 2.137642 3.341424 2.633699 4.302484 3.751335 13 O 4.136530 5.390224 5.025652 4.247064 3.770220 14 O 3.126242 3.692643 2.539832 4.935007 4.115505 15 O 4.098333 4.536166 3.516918 3.765691 2.440546 16 O 2.585772 4.471630 3.978538 5.135474 4.684833 17 C 5.409080 5.973173 4.823211 5.105510 3.694005 18 H 5.474707 6.436235 5.334295 5.785630 4.520008 19 H 5.923469 6.175246 4.786876 5.498785 3.875190 20 H 6.014189 6.516264 5.519935 5.240426 3.941429 21 C 3.964311 5.716082 4.968979 6.482811 5.805964 22 H 4.208528 5.807067 5.066443 6.958930 6.322936 23 H 4.584027 6.043995 5.016881 6.600179 5.648418 24 H 4.417173 6.447595 5.880429 7.053608 6.511253 11 12 13 14 15 11 C 0.000000 12 C 2.986455 0.000000 13 O 1.207347 3.851794 0.000000 14 O 3.830263 1.206064 4.765980 0.000000 15 O 1.377073 3.036246 2.259131 3.460481 0.000000 16 O 3.069543 1.378461 3.523356 2.262834 3.416075 17 C 2.407831 4.107391 2.676391 4.372772 1.453196 18 H 2.685837 4.053640 2.662047 4.366688 2.092823 19 H 3.256548 4.399995 3.724387 4.368949 1.998844 20 H 2.709378 4.991187 2.683961 5.367853 2.091022 21 C 4.121365 2.412089 4.415754 2.689540 4.175380 22 H 4.981645 2.678594 5.407111 2.622602 4.948969 23 H 4.003614 2.727076 4.306028 2.755846 3.748495 24 H 4.490015 3.259589 4.505433 3.734091 4.769896 16 17 18 19 20 16 O 0.000000 17 C 4.197258 0.000000 18 H 3.808602 1.094372 0.000000 19 H 4.701711 1.095364 1.815960 0.000000 20 H 5.033251 1.094345 1.800674 1.816921 0.000000 21 C 1.452400 4.557910 3.917210 4.915636 5.489141 22 H 2.094384 5.418803 4.855638 5.631569 6.407545 23 H 2.087323 3.855210 3.166909 4.085541 4.839883 24 H 1.999071 5.031619 4.243711 5.541018 5.845261 21 22 23 24 21 C 0.000000 22 H 1.094597 0.000000 23 H 1.094011 1.801585 0.000000 24 H 1.095611 1.816887 1.815257 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057792 0.799602 0.843670 2 6 0 -0.317891 1.450190 0.511172 3 6 0 0.388241 2.432697 -0.459287 4 6 0 1.748482 1.773998 -0.146961 5 1 0 1.345655 0.971558 1.906090 6 1 0 -0.769929 1.939681 1.401556 7 1 0 0.302427 3.487328 -0.176720 8 1 0 0.063265 2.336447 -1.507393 9 1 0 2.492894 2.432549 0.313140 10 1 0 2.215939 1.279382 -1.011230 11 6 0 1.241020 -0.669963 0.561396 12 6 0 -1.369877 0.594635 -0.147774 13 8 0 1.451878 -1.549280 1.361414 14 8 0 -1.849403 0.685219 -1.250697 15 8 0 1.181562 -0.920169 -0.791450 16 8 0 -1.804289 -0.342978 0.764543 17 6 0 1.341359 -2.304425 -1.203856 18 1 0 0.562888 -2.918823 -0.741095 19 1 0 1.223365 -2.241139 -2.291006 20 1 0 2.336047 -2.659085 -0.916793 21 6 0 -2.829156 -1.269156 0.315869 22 1 0 -3.704723 -0.713197 -0.034037 23 1 0 -2.423853 -1.898205 -0.482182 24 1 0 -3.041779 -1.844301 1.223813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0517538 0.9103295 0.6484366 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6930052482 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000096 -0.000922 0.002893 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269797298815 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9935 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 -0.000084707 -0.000061980 -0.000015917 2 6 0.000065205 0.000055513 -0.000125436 3 6 0.000080210 -0.000048030 -0.000017889 4 6 -0.000029725 0.000049892 0.000049520 5 1 0.000000312 0.000008523 0.000013999 6 1 -0.000022343 0.000031672 0.000008210 7 1 -0.000023764 -0.000010367 -0.000006677 8 1 -0.000032816 0.000007210 0.000023521 9 1 0.000005156 -0.000011989 -0.000020790 10 1 0.000016216 -0.000025857 -0.000020624 11 6 0.000120160 0.000196188 0.000224581 12 6 0.000024661 -0.000058373 0.000026853 13 8 -0.000080154 -0.000127760 -0.000086246 14 8 -0.000005469 -0.000026640 0.000013122 15 8 -0.000112311 -0.000002823 -0.000108970 16 8 0.000067525 0.000079490 -0.000026186 17 6 -0.000043976 -0.000013400 0.000023113 18 1 -0.000006860 0.000002304 -0.000004539 19 1 0.000033803 -0.000001065 0.000016814 20 1 0.000032219 0.000006607 -0.000016251 21 6 0.000047005 -0.000094497 0.000038250 22 1 -0.000036464 0.000008541 -0.000018165 23 1 0.000001730 0.000005318 0.000011320 24 1 -0.000015616 0.000031521 0.000018388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224581 RMS 0.000059189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149578 RMS 0.000036175 Search for a local minimum. Step number 19 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -1.38D-06 DEPred=-6.73D-07 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 2.2534D+00 1.1266D-01 Trust test= 2.05D+00 RLast= 3.76D-02 DXMaxT set to 1.34D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00044 0.00156 0.00175 0.00488 0.01295 Eigenvalues --- 0.01333 0.01868 0.02289 0.02396 0.03156 Eigenvalues --- 0.03619 0.03837 0.04077 0.04481 0.04842 Eigenvalues --- 0.04964 0.04988 0.05331 0.06212 0.06228 Eigenvalues --- 0.06466 0.07127 0.08291 0.09213 0.10382 Eigenvalues --- 0.10496 0.10968 0.11042 0.13557 0.15305 Eigenvalues --- 0.15782 0.15995 0.16114 0.16151 0.16292 Eigenvalues --- 0.19107 0.19861 0.23172 0.24499 0.25279 Eigenvalues --- 0.25747 0.25872 0.27133 0.27643 0.28806 Eigenvalues --- 0.29773 0.30489 0.31995 0.32500 0.32540 Eigenvalues --- 0.32597 0.32620 0.32963 0.36014 0.37154 Eigenvalues --- 0.37232 0.37264 0.37271 0.37423 0.39792 Eigenvalues --- 0.41206 0.42182 0.49893 0.55465 0.82589 Eigenvalues --- 0.90690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.08313077D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.55550 -1.07408 -1.46145 1.12065 -0.14063 Iteration 1 RMS(Cart)= 0.01280209 RMS(Int)= 0.00017550 Iteration 2 RMS(Cart)= 0.00018049 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94356 0.00013 -0.00003 0.00002 -0.00001 2.94355 R2 2.93234 0.00000 0.00019 0.00004 0.00023 2.93257 R3 2.10530 -0.00002 -0.00035 0.00002 -0.00032 2.10498 R4 2.84896 0.00005 0.00021 -0.00008 0.00013 2.84909 R5 2.93105 -0.00004 -0.00032 0.00013 -0.00018 2.93086 R6 2.10153 -0.00003 0.00026 -0.00001 0.00025 2.10178 R7 2.84895 0.00011 -0.00022 0.00010 -0.00012 2.84883 R8 2.91636 0.00002 0.00005 0.00003 0.00008 2.91644 R9 2.06962 -0.00001 -0.00016 0.00002 -0.00014 2.06948 R10 2.08162 0.00001 0.00024 -0.00002 0.00022 2.08184 R11 2.06969 0.00001 0.00019 -0.00001 0.00018 2.06987 R12 2.07881 -0.00004 -0.00030 0.00001 -0.00029 2.07852 R13 2.28156 0.00015 0.00004 -0.00002 0.00002 2.28157 R14 2.60229 -0.00009 0.00006 -0.00013 -0.00007 2.60223 R15 2.27913 -0.00001 -0.00004 -0.00002 -0.00006 2.27907 R16 2.60491 -0.00004 0.00015 0.00002 0.00017 2.60508 R17 2.74614 0.00001 -0.00025 0.00005 -0.00019 2.74595 R18 2.74464 0.00006 0.00004 -0.00003 0.00001 2.74465 R19 2.06806 0.00000 0.00011 0.00005 0.00015 2.06822 R20 2.06994 0.00002 0.00013 0.00000 0.00013 2.07007 R21 2.06801 -0.00003 0.00000 -0.00006 -0.00005 2.06796 R22 2.06849 -0.00004 -0.00006 -0.00005 -0.00011 2.06838 R23 2.06738 0.00001 0.00008 0.00003 0.00010 2.06749 R24 2.07040 -0.00003 -0.00002 0.00001 -0.00001 2.07039 A1 1.56536 -0.00003 -0.00011 0.00003 -0.00008 1.56527 A2 1.94689 -0.00002 0.00045 -0.00001 0.00045 1.94734 A3 2.06519 0.00009 0.00029 0.00003 0.00032 2.06551 A4 1.97890 0.00001 0.00073 0.00003 0.00076 1.97966 A5 2.02469 -0.00002 -0.00141 0.00000 -0.00141 2.02328 A6 1.87298 -0.00003 0.00010 -0.00006 0.00003 1.87301 A7 1.56685 -0.00001 0.00016 -0.00002 0.00014 1.56699 A8 1.95188 -0.00001 -0.00059 -0.00002 -0.00061 1.95127 A9 2.06297 0.00003 -0.00019 0.00009 -0.00011 2.06286 A10 1.99017 0.00000 -0.00048 0.00002 -0.00046 1.98971 A11 1.98633 0.00000 0.00079 0.00003 0.00082 1.98715 A12 1.89241 -0.00001 0.00024 -0.00007 0.00016 1.89258 A13 1.57507 0.00002 0.00004 -0.00001 0.00003 1.57510 A14 1.99642 -0.00001 0.00045 0.00003 0.00049 1.99690 A15 1.98851 0.00000 -0.00047 0.00005 -0.00042 1.98809 A16 2.01292 -0.00003 0.00037 -0.00003 0.00034 2.01325 A17 1.99907 -0.00001 -0.00045 -0.00002 -0.00047 1.99859 A18 1.88232 0.00002 0.00004 -0.00001 0.00003 1.88236 A19 1.57569 0.00002 -0.00004 0.00000 -0.00004 1.57566 A20 1.99536 -0.00001 -0.00038 -0.00002 -0.00039 1.99496 A21 1.99147 -0.00001 0.00042 0.00004 0.00045 1.99192 A22 2.01247 -0.00003 -0.00032 -0.00006 -0.00038 2.01209 A23 1.99046 0.00002 0.00029 0.00001 0.00030 1.99076 A24 1.88765 0.00001 0.00003 0.00003 0.00005 1.88771 A25 2.22319 -0.00015 -0.00006 -0.00012 -0.00018 2.22301 A26 1.93457 0.00009 0.00018 0.00006 0.00024 1.93480 A27 2.12490 0.00006 -0.00010 0.00006 -0.00004 2.12486 A28 2.25818 0.00002 0.00030 0.00003 0.00034 2.25852 A29 1.89297 0.00003 -0.00035 0.00005 -0.00029 1.89268 A30 2.13061 -0.00005 0.00007 -0.00008 0.00000 2.13060 A31 2.03435 0.00002 0.00018 0.00000 0.00018 2.03453 A32 2.03943 0.00005 -0.00024 -0.00005 -0.00029 2.03914 A33 1.91406 0.00000 0.00136 0.00042 0.00177 1.91583 A34 1.78727 0.00000 0.00000 0.00002 0.00002 1.78729 A35 1.91157 -0.00003 -0.00105 -0.00051 -0.00156 1.91001 A36 1.95573 -0.00001 0.00018 0.00002 0.00019 1.95592 A37 1.93231 0.00001 -0.00022 0.00003 -0.00019 1.93213 A38 1.95733 0.00003 -0.00023 0.00002 -0.00022 1.95712 A39 1.91697 -0.00003 -0.00099 -0.00038 -0.00137 1.91560 A40 1.90773 0.00001 0.00111 0.00037 0.00148 1.90921 A41 1.78820 0.00001 -0.00003 -0.00002 -0.00005 1.78815 A42 1.93393 0.00000 -0.00016 -0.00002 -0.00017 1.93375 A43 1.95660 0.00002 -0.00009 0.00003 -0.00006 1.95654 A44 1.95473 -0.00001 0.00017 0.00002 0.00020 1.95493 D1 -0.01440 0.00001 0.00161 -0.00017 0.00144 -0.01296 D2 -2.03754 0.00001 0.00217 -0.00017 0.00200 -2.03554 D3 2.02982 0.00001 0.00257 -0.00013 0.00245 2.03227 D4 1.99487 0.00001 0.00243 -0.00012 0.00231 1.99718 D5 -0.02828 0.00001 0.00300 -0.00013 0.00287 -0.02541 D6 -2.24410 0.00000 0.00340 -0.00008 0.00332 -2.24078 D7 -2.10325 0.00002 0.00325 -0.00020 0.00306 -2.10020 D8 2.15679 0.00002 0.00381 -0.00020 0.00361 2.16040 D9 -0.05903 0.00002 0.00422 -0.00015 0.00407 -0.05497 D10 0.01447 -0.00001 -0.00162 0.00017 -0.00145 0.01302 D11 2.07605 -0.00003 -0.00209 0.00010 -0.00199 2.07406 D12 -2.02149 -0.00003 -0.00202 0.00015 -0.00187 -2.02335 D13 -1.96546 0.00003 -0.00220 0.00016 -0.00204 -1.96750 D14 0.09612 0.00000 -0.00267 0.00008 -0.00258 0.09354 D15 2.28177 0.00000 -0.00260 0.00014 -0.00246 2.27931 D16 2.13835 0.00007 -0.00176 0.00022 -0.00154 2.13681 D17 -2.08326 0.00004 -0.00224 0.00015 -0.00209 -2.08534 D18 0.10239 0.00005 -0.00217 0.00021 -0.00196 0.10043 D19 -2.03284 0.00000 -0.00836 0.00032 -0.00804 -2.04088 D20 1.14369 0.00004 -0.00877 0.00010 -0.00867 1.13502 D21 2.42055 0.00000 -0.00743 0.00026 -0.00717 2.41338 D22 -0.68611 0.00004 -0.00784 0.00004 -0.00780 -0.69391 D23 0.18785 0.00001 -0.00741 0.00027 -0.00713 0.18071 D24 -2.91881 0.00006 -0.00782 0.00006 -0.00776 -2.92658 D25 0.01448 -0.00001 -0.00161 0.00017 -0.00145 0.01303 D26 -2.04755 0.00002 -0.00216 0.00020 -0.00196 -2.04951 D27 2.05906 0.00000 -0.00221 0.00015 -0.00206 2.05701 D28 2.00275 -0.00002 -0.00229 0.00014 -0.00215 2.00060 D29 -0.05928 0.00000 -0.00284 0.00017 -0.00266 -0.06194 D30 -2.23585 -0.00002 -0.00288 0.00012 -0.00276 -2.23861 D31 -2.09705 -0.00004 -0.00169 0.00008 -0.00161 -2.09866 D32 2.12411 -0.00002 -0.00224 0.00011 -0.00212 2.12199 D33 -0.05246 -0.00004 -0.00228 0.00006 -0.00222 -0.05468 D34 -1.99100 0.00000 -0.00127 -0.00090 -0.00217 -1.99318 D35 1.20802 0.00001 -0.00184 -0.00107 -0.00291 1.20510 D36 -0.18640 0.00001 -0.00066 -0.00086 -0.00152 -0.18792 D37 3.01262 0.00001 -0.00123 -0.00103 -0.00226 3.01036 D38 2.04821 0.00000 -0.00050 -0.00087 -0.00137 2.04685 D39 -1.03595 0.00000 -0.00106 -0.00105 -0.00211 -1.03806 D40 -0.01453 0.00001 0.00162 -0.00017 0.00145 -0.01308 D41 -2.06103 0.00001 0.00215 -0.00014 0.00201 -2.05902 D42 2.02232 0.00001 0.00214 -0.00013 0.00201 2.02433 D43 2.03295 0.00000 0.00225 -0.00015 0.00210 2.03506 D44 -0.01355 0.00001 0.00278 -0.00011 0.00267 -0.01089 D45 -2.21338 0.00000 0.00276 -0.00010 0.00266 -2.21072 D46 -2.04974 -0.00001 0.00223 -0.00022 0.00202 -2.04772 D47 2.18694 0.00000 0.00276 -0.00018 0.00258 2.18952 D48 -0.01289 0.00000 0.00275 -0.00017 0.00258 -0.01031 D49 -3.13960 -0.00003 -0.00143 0.00019 -0.00123 -3.14084 D50 0.03463 0.00001 -0.00181 -0.00001 -0.00182 0.03281 D51 3.14029 -0.00001 -0.00092 -0.00019 -0.00111 3.13918 D52 0.05107 -0.00001 -0.00145 -0.00035 -0.00180 0.04927 D53 1.03062 -0.00003 -0.02057 -0.00754 -0.02811 1.00251 D54 3.10994 -0.00003 -0.01975 -0.00732 -0.02707 3.08287 D55 -1.09320 -0.00002 -0.02050 -0.00751 -0.02801 -1.12121 D56 -0.99325 -0.00001 -0.01693 -0.00624 -0.02317 -1.01642 D57 1.13196 -0.00002 -0.01704 -0.00627 -0.02331 1.10865 D58 -3.07540 -0.00003 -0.01636 -0.00609 -0.02245 -3.09785 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.057721 0.001800 NO RMS Displacement 0.012810 0.001200 NO Predicted change in Energy=-9.421614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163654 0.241744 0.096539 2 6 0 0.390291 0.152101 0.155923 3 6 0 0.480203 1.689021 -0.031770 4 6 0 -1.059872 1.781055 -0.070748 5 1 0 -1.569672 -0.275081 -0.802812 6 1 0 0.803113 -0.432560 -0.695413 7 1 0 0.992074 2.004057 -0.947209 8 1 0 0.948243 2.215631 0.815154 9 1 0 -1.482206 2.162276 -1.006721 10 1 0 -1.496068 2.354101 0.760599 11 6 0 -1.954452 -0.240167 1.286279 12 6 0 1.026907 -0.344950 1.428844 13 8 0 -2.740798 -1.155664 1.321413 14 8 0 1.730867 0.242063 2.212663 15 8 0 -1.705541 0.543912 2.390588 16 8 0 0.737679 -1.685779 1.566409 17 6 0 -2.406287 0.186933 3.612472 18 1 0 -2.174592 -0.847876 3.883243 19 1 0 -1.998886 0.902452 4.334987 20 1 0 -3.482959 0.316682 3.465942 21 6 0 1.270318 -2.354277 2.740672 22 1 0 2.360864 -2.262157 2.756045 23 1 0 0.830551 -1.913547 3.640307 24 1 0 0.946194 -3.389981 2.590301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 C 2.193932 1.550947 0.000000 4 C 1.551848 2.192679 1.543315 0.000000 5 H 1.113908 2.223311 2.941801 2.241318 0.000000 6 H 2.224870 1.112216 2.246286 2.959900 2.380429 7 H 2.973603 2.238031 1.095120 2.242408 3.431889 8 H 2.978716 2.236974 1.101662 2.237455 3.893759 9 H 2.237655 2.983084 2.241774 1.095327 2.447435 10 H 2.239091 2.961889 2.230657 1.099904 3.059783 11 C 1.507674 2.632374 3.374398 2.593671 2.124517 12 C 2.630172 1.507537 2.563068 3.335165 3.424528 13 O 2.437304 3.587804 4.505351 3.658954 2.580561 14 O 3.585559 2.456709 2.948784 3.920547 4.500454 15 O 2.376470 3.088649 3.457827 2.829415 3.299547 16 O 3.080736 2.342638 3.742960 4.234432 3.595434 17 C 3.729467 4.446323 4.885549 4.233222 4.517534 18 H 4.067972 4.633734 5.367598 4.877286 4.759531 19 H 4.370193 4.871937 5.082631 4.589574 5.288458 20 H 4.091170 5.097585 5.461131 4.530333 4.715200 21 C 4.433395 3.706388 4.965781 5.516778 4.994485 22 H 5.075896 4.058624 5.188507 6.003312 5.662424 23 H 4.602220 4.074514 5.156102 5.567379 5.309138 24 H 4.884643 4.333770 5.734863 6.151836 5.248371 6 7 8 9 10 6 H 0.000000 7 H 2.456870 0.000000 8 H 3.052178 1.775558 0.000000 9 H 3.471710 2.480047 3.037953 0.000000 10 H 3.895085 3.038090 2.448839 1.777755 0.000000 11 C 3.401217 4.325161 3.831258 3.354489 2.686388 12 C 2.137809 3.341359 2.634271 4.302768 3.754575 13 O 4.141228 5.391179 5.023043 4.244171 3.765942 14 O 3.126140 3.692591 2.541752 4.937154 4.120959 15 O 4.095149 4.533215 3.509873 3.769707 2.444898 16 O 2.586635 4.471899 3.978659 5.133850 4.686106 17 C 5.407577 5.970049 4.815961 5.108116 3.695713 18 H 5.477527 6.441627 5.343253 5.783785 4.523710 19 H 5.910869 6.169357 4.774855 5.512527 3.890547 20 H 6.020685 6.507615 5.501658 5.235833 3.926537 21 C 3.964588 5.716027 4.969448 6.482176 5.808822 22 H 4.205540 5.812766 5.080663 6.964424 6.337789 23 H 4.581762 6.034817 5.004543 6.599700 5.649663 24 H 4.422976 6.450715 5.879969 7.047216 6.504378 11 12 13 14 15 11 C 0.000000 12 C 2.986604 0.000000 13 O 1.207357 3.855438 0.000000 14 O 3.830445 1.206034 4.769042 0.000000 15 O 1.377038 3.030066 2.259082 3.454224 0.000000 16 O 3.068523 1.378550 3.527159 2.262884 3.408829 17 C 2.407850 4.103407 2.676456 4.367900 1.453093 18 H 2.676190 4.065293 2.641647 4.385363 2.094063 19 H 3.256098 4.376883 3.723963 4.341823 1.998822 20 H 2.719806 4.992636 2.705108 5.362859 2.089793 21 C 4.121148 2.411957 4.420410 2.689216 4.168668 22 H 4.987043 2.686370 5.413820 2.638802 4.954112 23 H 4.012217 2.718385 4.325065 2.737771 3.746019 24 H 4.476109 3.260016 4.494014 3.734978 4.748378 16 17 18 19 20 16 O 0.000000 17 C 4.192606 0.000000 18 H 3.814594 1.094453 0.000000 19 H 4.674693 1.095432 1.816203 0.000000 20 H 5.043001 1.094316 1.800600 1.816821 0.000000 21 C 1.452408 4.553593 3.929646 4.882194 5.500335 22 H 2.093364 5.427452 4.882738 5.613843 6.426868 23 H 2.088434 3.858745 3.197742 4.051931 4.859083 24 H 1.999033 5.007822 4.227683 5.490210 5.841532 21 22 23 24 21 C 0.000000 22 H 1.094537 0.000000 23 H 1.094066 1.801473 0.000000 24 H 1.095605 1.816796 1.815418 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061737 0.794619 0.843911 2 6 0 -0.310186 1.452266 0.509794 3 6 0 0.401567 2.429476 -0.461753 4 6 0 1.758485 1.765346 -0.146273 5 1 0 1.349291 0.964255 1.906608 6 1 0 -0.759199 1.945908 1.399586 7 1 0 0.319988 3.485180 -0.182251 8 1 0 0.077639 2.331701 -1.510166 9 1 0 2.504368 2.421401 0.315237 10 1 0 2.225973 1.268516 -1.009061 11 6 0 1.238809 -0.675516 0.560310 12 6 0 -1.366869 0.601092 -0.147164 13 8 0 1.451798 -1.555467 1.359080 14 8 0 -1.847457 0.692625 -1.249513 15 8 0 1.169710 -0.925734 -0.792040 16 8 0 -1.803694 -0.334206 0.766510 17 6 0 1.324312 -2.310124 -1.205614 18 1 0 0.566380 -2.929561 -0.716058 19 1 0 1.170539 -2.250753 -2.288573 20 1 0 2.330610 -2.656187 -0.950404 21 6 0 -2.834302 -1.255171 0.320236 22 1 0 -3.716034 -0.694225 -0.005188 23 1 0 -2.442927 -1.870888 -0.495055 24 1 0 -3.030793 -1.845024 1.222352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0520268 0.9107271 0.6487767 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7335696040 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000040 -0.000957 0.002450 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269799669471 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9935 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 -0.000105048 0.000061370 0.000122082 2 6 0.000028750 -0.000008969 -0.000227426 3 6 0.000077612 -0.000001720 0.000126636 4 6 0.000003856 -0.000007481 -0.000112713 5 1 -0.000006627 0.000011239 -0.000041250 6 1 -0.000005790 0.000042956 0.000064825 7 1 -0.000024629 -0.000022521 -0.000028257 8 1 -0.000029970 0.000000397 -0.000020672 9 1 0.000005535 -0.000008652 0.000011182 10 1 0.000009226 -0.000021935 0.000018631 11 6 0.000132932 0.000125518 0.000218815 12 6 -0.000012478 -0.000068927 0.000011828 13 8 -0.000088019 -0.000132970 -0.000093850 14 8 0.000016979 -0.000018595 -0.000000092 15 8 -0.000099639 0.000039244 -0.000156389 16 8 0.000107600 0.000081059 0.000001439 17 6 -0.000085780 -0.000008770 0.000089636 18 1 0.000004584 0.000002729 -0.000004695 19 1 0.000027040 -0.000019662 0.000004725 20 1 0.000051274 0.000008543 -0.000026288 21 6 0.000050914 -0.000094844 0.000038294 22 1 -0.000037259 0.000006463 -0.000016408 23 1 -0.000002621 0.000003207 0.000004102 24 1 -0.000018440 0.000032321 0.000015846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227426 RMS 0.000068848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155422 RMS 0.000041707 Search for a local minimum. Step number 20 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -2.37D-06 DEPred=-9.42D-07 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 2.2534D+00 2.0142D-01 Trust test= 2.52D+00 RLast= 6.71D-02 DXMaxT set to 1.34D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00027 0.00146 0.00179 0.00426 0.01295 Eigenvalues --- 0.01340 0.01884 0.02290 0.02371 0.03156 Eigenvalues --- 0.03601 0.03802 0.04085 0.04611 0.04805 Eigenvalues --- 0.04955 0.04972 0.05365 0.06117 0.06214 Eigenvalues --- 0.06448 0.07722 0.08296 0.09013 0.10380 Eigenvalues --- 0.10488 0.10981 0.11047 0.13501 0.15309 Eigenvalues --- 0.15732 0.16000 0.16117 0.16173 0.16308 Eigenvalues --- 0.19162 0.20136 0.23089 0.23985 0.25258 Eigenvalues --- 0.25782 0.25878 0.27167 0.27279 0.28721 Eigenvalues --- 0.29168 0.30508 0.31672 0.32502 0.32536 Eigenvalues --- 0.32597 0.32619 0.33500 0.36019 0.37147 Eigenvalues --- 0.37194 0.37237 0.37273 0.37365 0.39573 Eigenvalues --- 0.40721 0.42615 0.47610 0.55510 0.82516 Eigenvalues --- 0.87224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.22449381D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.77121 -2.22281 -0.66935 1.50450 -0.38354 Iteration 1 RMS(Cart)= 0.01914054 RMS(Int)= 0.00039760 Iteration 2 RMS(Cart)= 0.00040910 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 0.00015 0.00018 -0.00006 0.00011 2.94366 R2 2.93257 -0.00003 0.00030 -0.00012 0.00019 2.93276 R3 2.10498 0.00003 -0.00035 0.00006 -0.00029 2.10469 R4 2.84909 0.00005 0.00014 0.00014 0.00028 2.84937 R5 2.93086 -0.00003 -0.00026 -0.00011 -0.00037 2.93050 R6 2.10178 -0.00007 0.00021 -0.00003 0.00019 2.10197 R7 2.84883 0.00011 -0.00002 -0.00016 -0.00018 2.84865 R8 2.91644 0.00000 0.00020 -0.00008 0.00012 2.91656 R9 2.06948 0.00001 -0.00017 -0.00001 -0.00018 2.06929 R10 2.08184 -0.00003 0.00027 -0.00005 0.00022 2.08206 R11 2.06987 -0.00001 0.00023 -0.00003 0.00019 2.07006 R12 2.07852 0.00000 -0.00037 0.00002 -0.00035 2.07817 R13 2.28157 0.00016 0.00013 0.00003 0.00016 2.28174 R14 2.60223 -0.00008 -0.00029 0.00008 -0.00021 2.60202 R15 2.27907 0.00000 -0.00010 0.00001 -0.00009 2.27898 R16 2.60508 -0.00004 0.00013 0.00004 0.00016 2.60524 R17 2.74595 0.00006 -0.00015 0.00012 -0.00003 2.74592 R18 2.74465 0.00006 0.00002 0.00004 0.00006 2.74471 R19 2.06822 0.00000 0.00017 0.00008 0.00025 2.06847 R20 2.07007 0.00000 0.00017 -0.00002 0.00014 2.07021 R21 2.06796 -0.00005 -0.00016 -0.00005 -0.00021 2.06775 R22 2.06838 -0.00004 -0.00024 -0.00003 -0.00027 2.06811 R23 2.06749 0.00001 0.00013 0.00004 0.00017 2.06765 R24 2.07039 -0.00003 -0.00009 0.00002 -0.00007 2.07032 A1 1.56527 -0.00003 -0.00015 0.00000 -0.00015 1.56512 A2 1.94734 -0.00003 0.00044 -0.00005 0.00039 1.94773 A3 2.06551 0.00009 0.00052 -0.00008 0.00044 2.06595 A4 1.97966 0.00000 0.00083 -0.00017 0.00066 1.98032 A5 2.02328 0.00001 -0.00143 0.00020 -0.00123 2.02205 A6 1.87301 -0.00003 -0.00012 0.00007 -0.00005 1.87296 A7 1.56699 -0.00002 0.00018 0.00000 0.00018 1.56717 A8 1.95127 0.00001 -0.00072 0.00019 -0.00054 1.95073 A9 2.06286 0.00006 -0.00025 0.00002 -0.00024 2.06263 A10 1.98971 0.00001 -0.00054 0.00003 -0.00051 1.98920 A11 1.98715 -0.00002 0.00093 -0.00019 0.00074 1.98790 A12 1.89258 -0.00003 0.00032 -0.00003 0.00028 1.89286 A13 1.57510 0.00002 0.00003 0.00000 0.00003 1.57513 A14 1.99690 -0.00002 0.00060 -0.00014 0.00046 1.99737 A15 1.98809 0.00001 -0.00044 0.00003 -0.00040 1.98769 A16 2.01325 -0.00005 0.00033 -0.00003 0.00030 2.01356 A17 1.99859 0.00002 -0.00078 0.00013 -0.00065 1.99794 A18 1.88236 0.00002 0.00020 0.00000 0.00021 1.88256 A19 1.57566 0.00003 -0.00002 0.00001 -0.00001 1.57565 A20 1.99496 0.00000 -0.00055 0.00008 -0.00047 1.99450 A21 1.99192 -0.00002 0.00053 -0.00011 0.00042 1.99234 A22 2.01209 -0.00002 -0.00052 0.00009 -0.00043 2.01166 A23 1.99076 0.00000 0.00036 -0.00008 0.00028 1.99103 A24 1.88771 0.00002 0.00016 0.00001 0.00018 1.88788 A25 2.22301 -0.00015 -0.00066 0.00002 -0.00064 2.22237 A26 1.93480 0.00007 0.00052 -0.00003 0.00049 1.93529 A27 2.12486 0.00008 0.00016 0.00002 0.00018 2.12504 A28 2.25852 -0.00002 0.00062 -0.00001 0.00061 2.25913 A29 1.89268 0.00008 -0.00044 -0.00002 -0.00047 1.89221 A30 2.13060 -0.00006 -0.00011 0.00004 -0.00007 2.13053 A31 2.03453 0.00002 0.00028 0.00015 0.00043 2.03496 A32 2.03914 0.00008 -0.00022 0.00007 -0.00016 2.03899 A33 1.91583 0.00000 0.00217 0.00064 0.00282 1.91864 A34 1.78729 0.00000 0.00005 0.00009 0.00013 1.78742 A35 1.91001 -0.00005 -0.00208 -0.00071 -0.00279 1.90722 A36 1.95592 -0.00001 0.00015 0.00000 0.00015 1.95608 A37 1.93213 0.00002 -0.00017 0.00004 -0.00012 1.93200 A38 1.95712 0.00003 -0.00011 -0.00006 -0.00018 1.95694 A39 1.91560 -0.00002 -0.00186 -0.00044 -0.00231 1.91329 A40 1.90921 0.00000 0.00181 0.00058 0.00239 1.91160 A41 1.78815 0.00000 -0.00007 -0.00005 -0.00011 1.78804 A42 1.93375 0.00001 -0.00016 -0.00003 -0.00019 1.93356 A43 1.95654 0.00002 0.00010 -0.00006 0.00004 1.95659 A44 1.95493 -0.00001 0.00018 0.00000 0.00018 1.95511 D1 -0.01296 0.00003 0.00182 0.00007 0.00189 -0.01107 D2 -2.03554 0.00002 0.00247 0.00000 0.00247 -2.03307 D3 2.03227 0.00001 0.00294 -0.00015 0.00280 2.03507 D4 1.99718 0.00000 0.00274 -0.00013 0.00261 1.99979 D5 -0.02541 0.00000 0.00339 -0.00019 0.00320 -0.02221 D6 -2.24078 -0.00001 0.00386 -0.00034 0.00352 -2.23725 D7 -2.10020 0.00001 0.00344 -0.00014 0.00329 -2.09690 D8 2.16040 0.00000 0.00409 -0.00021 0.00388 2.16428 D9 -0.05497 -0.00001 0.00457 -0.00036 0.00421 -0.05076 D10 0.01302 -0.00003 -0.00183 -0.00007 -0.00190 0.01112 D11 2.07406 -0.00004 -0.00255 0.00005 -0.00250 2.07155 D12 -2.02335 -0.00004 -0.00234 0.00004 -0.00230 -2.02565 D13 -1.96750 0.00003 -0.00240 0.00002 -0.00238 -1.96988 D14 0.09354 0.00001 -0.00313 0.00014 -0.00299 0.09055 D15 2.27931 0.00001 -0.00292 0.00013 -0.00278 2.27653 D16 2.13681 0.00006 -0.00174 -0.00010 -0.00184 2.13497 D17 -2.08534 0.00005 -0.00246 0.00002 -0.00245 -2.08779 D18 0.10043 0.00005 -0.00225 0.00001 -0.00224 0.09819 D19 -2.04088 0.00001 -0.00596 0.00083 -0.00513 -2.04601 D20 1.13502 0.00007 -0.00681 0.00066 -0.00615 1.12887 D21 2.41338 -0.00001 -0.00512 0.00074 -0.00437 2.40901 D22 -0.69391 0.00005 -0.00596 0.00058 -0.00539 -0.69930 D23 0.18071 0.00001 -0.00503 0.00076 -0.00428 0.17644 D24 -2.92658 0.00007 -0.00588 0.00059 -0.00529 -2.93187 D25 0.01303 -0.00003 -0.00183 -0.00007 -0.00190 0.01113 D26 -2.04951 0.00002 -0.00236 0.00000 -0.00237 -2.05188 D27 2.05701 0.00000 -0.00278 0.00008 -0.00270 2.05430 D28 2.00060 -0.00002 -0.00265 0.00014 -0.00250 1.99810 D29 -0.06194 0.00002 -0.00319 0.00021 -0.00298 -0.06491 D30 -2.23861 0.00001 -0.00361 0.00029 -0.00331 -2.24192 D31 -2.09866 -0.00008 -0.00188 -0.00004 -0.00192 -2.10057 D32 2.12199 -0.00003 -0.00242 0.00003 -0.00239 2.11960 D33 -0.05468 -0.00005 -0.00284 0.00011 -0.00272 -0.05740 D34 -1.99318 0.00000 -0.00101 0.00055 -0.00046 -1.99364 D35 1.20510 0.00003 -0.00242 0.00046 -0.00196 1.20315 D36 -0.18792 0.00000 -0.00032 0.00043 0.00012 -0.18780 D37 3.01036 0.00003 -0.00172 0.00034 -0.00138 3.00898 D38 2.04685 -0.00003 -0.00007 0.00030 0.00023 2.04708 D39 -1.03806 0.00000 -0.00147 0.00021 -0.00126 -1.03932 D40 -0.01308 0.00003 0.00183 0.00007 0.00190 -0.01117 D41 -2.05902 0.00002 0.00259 -0.00005 0.00255 -2.05647 D42 2.02433 0.00001 0.00250 -0.00007 0.00243 2.02676 D43 2.03506 0.00000 0.00261 -0.00009 0.00252 2.03758 D44 -0.01089 -0.00001 0.00337 -0.00021 0.00316 -0.00772 D45 -2.21072 -0.00001 0.00328 -0.00023 0.00304 -2.20767 D46 -2.04772 0.00000 0.00249 0.00000 0.00249 -2.04523 D47 2.18952 -0.00001 0.00325 -0.00012 0.00313 2.19266 D48 -0.01031 -0.00002 0.00315 -0.00014 0.00301 -0.00729 D49 -3.14084 -0.00003 -0.00128 -0.00080 -0.00209 3.14026 D50 0.03281 0.00003 -0.00206 -0.00096 -0.00302 0.02979 D51 3.13918 -0.00002 -0.00107 -0.00028 -0.00136 3.13782 D52 0.04927 0.00001 -0.00238 -0.00036 -0.00275 0.04652 D53 1.00251 -0.00002 -0.03588 -0.01084 -0.04672 0.95579 D54 3.08287 -0.00003 -0.03470 -0.01050 -0.04519 3.03767 D55 -1.12121 -0.00002 -0.03573 -0.01084 -0.04657 -1.16778 D56 -1.01642 -0.00001 -0.02957 -0.00918 -0.03875 -1.05517 D57 1.10865 -0.00002 -0.02980 -0.00912 -0.03892 1.06973 D58 -3.09785 -0.00003 -0.02881 -0.00888 -0.03769 -3.13554 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.089006 0.001800 NO RMS Displacement 0.019161 0.001200 NO Predicted change in Energy=-1.165905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161771 0.238108 0.095376 2 6 0 0.392452 0.154669 0.157995 3 6 0 0.476863 1.691795 -0.028961 4 6 0 -1.063465 1.777640 -0.074087 5 1 0 -1.564361 -0.282155 -0.803342 6 1 0 0.808925 -0.427679 -0.693277 7 1 0 0.991393 2.009592 -0.941835 8 1 0 0.938744 2.219844 0.820594 9 1 0 -1.483289 2.155119 -1.012821 10 1 0 -1.505344 2.350612 0.754060 11 6 0 -1.953620 -0.243255 1.284828 12 6 0 1.027976 -0.341408 1.431729 13 8 0 -2.740235 -1.158674 1.318926 14 8 0 1.728116 0.246659 2.218098 15 8 0 -1.704645 0.539806 2.389706 16 8 0 0.741256 -1.683027 1.567699 17 6 0 -2.408307 0.184884 3.610493 18 1 0 -2.219681 -0.864476 3.858248 19 1 0 -1.965532 0.867193 4.344347 20 1 0 -3.479270 0.363782 3.475143 21 6 0 1.274692 -2.351588 2.741605 22 1 0 2.367339 -2.290118 2.734847 23 1 0 0.865295 -1.887968 3.644172 24 1 0 0.918785 -3.379364 2.610159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557720 0.000000 3 C 2.194034 1.550753 0.000000 4 C 1.551947 2.192622 1.543378 0.000000 5 H 1.113753 2.223533 2.943253 2.241755 0.000000 6 H 2.224610 1.112314 2.245830 2.958492 2.380289 7 H 2.974908 2.238102 1.095023 2.242595 3.435573 8 H 2.977479 2.236610 1.101778 2.237150 3.893931 9 H 2.237500 2.981781 2.241617 1.095429 2.447603 10 H 2.239326 2.962953 2.230763 1.099719 3.059485 11 C 1.507823 2.632897 3.373086 2.592883 2.124498 12 C 2.629956 1.507442 2.563446 3.336461 3.423341 13 O 2.437134 3.589757 4.504630 3.657046 2.579726 14 O 3.585731 2.456926 2.950140 3.923129 4.499905 15 O 2.376906 3.086532 3.454852 2.830833 3.300129 16 O 3.078963 2.342233 3.742814 4.234230 3.591678 17 C 3.729978 4.445774 4.882685 4.233392 4.517999 18 H 4.061289 4.642603 5.377385 4.876563 4.743307 19 H 4.369844 4.857296 5.076523 4.600565 5.289673 20 H 4.099929 5.102688 5.449161 4.520193 4.731759 21 C 4.432314 3.706037 4.966036 5.517756 4.990934 22 H 5.080684 4.064151 5.202707 6.017240 5.657646 23 H 4.606859 4.068093 5.143684 5.566170 5.316225 24 H 4.872264 4.333534 5.733838 6.142409 5.235524 6 7 8 9 10 6 H 0.000000 7 H 2.456698 0.000000 8 H 3.052546 1.775707 0.000000 9 H 3.468025 2.479974 3.038395 0.000000 10 H 3.894807 3.037442 2.448488 1.777800 0.000000 11 C 3.402728 4.325096 3.827289 3.354490 2.685296 12 C 2.138007 3.341010 2.634665 4.302897 3.758180 13 O 4.144858 5.392031 5.019722 4.242426 3.762861 14 O 3.126619 3.692679 2.543538 4.939047 4.126171 15 O 4.093756 4.530790 3.503162 3.772986 2.448280 16 O 2.586985 4.471663 3.978640 5.132159 4.688227 17 C 5.408165 5.967514 4.809091 5.110041 3.696611 18 H 5.484489 6.450741 5.358733 5.778195 4.525821 19 H 5.895079 6.163782 4.762491 5.530873 3.911837 20 H 6.032474 6.496554 5.478179 5.228255 3.904891 21 C 3.964440 5.715583 4.970024 6.481712 5.812884 22 H 4.201115 5.822261 5.103430 6.973699 6.360626 23 H 4.577017 6.019829 4.985189 6.599241 5.651393 24 H 4.431388 6.454672 5.878271 7.037503 6.492621 11 12 13 14 15 11 C 0.000000 12 C 2.986825 0.000000 13 O 1.207443 3.857468 0.000000 14 O 3.829646 1.205984 4.769657 0.000000 15 O 1.376927 3.026793 2.259171 3.449526 0.000000 16 O 3.068439 1.378636 3.529535 2.262874 3.405748 17 C 2.408062 4.102687 2.677052 4.364926 1.453077 18 H 2.660675 4.087648 2.608771 4.416991 2.096160 19 H 3.254826 4.348006 3.722563 4.306859 1.998967 20 H 2.737441 4.998810 2.741043 5.358241 2.087691 21 C 4.121803 2.411943 4.423426 2.688967 4.166586 22 H 4.996287 2.699903 5.419622 2.666622 4.970779 23 H 4.027141 2.704296 4.351837 2.708280 3.751315 24 H 4.454480 3.260337 4.470702 3.735876 4.721322 16 17 18 19 20 16 O 0.000000 17 C 4.193072 0.000000 18 H 3.831943 1.094586 0.000000 19 H 4.641131 1.095508 1.816470 0.000000 20 H 5.063656 1.094205 1.800542 1.816684 0.000000 21 C 1.452440 4.555561 3.958413 4.840288 5.523718 22 H 2.091635 5.449696 4.933075 5.597578 6.463285 23 H 2.090246 3.874832 3.257367 4.011825 4.896345 24 H 1.998949 4.977356 4.210980 5.418482 5.839711 21 22 23 24 21 C 0.000000 22 H 1.094395 0.000000 23 H 1.094156 1.801314 0.000000 24 H 1.095569 1.816676 1.815574 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061678 0.793070 0.844973 2 6 0 -0.308362 1.453280 0.507919 3 6 0 0.406572 2.427323 -0.464165 4 6 0 1.762180 1.762728 -0.143764 5 1 0 1.347227 0.961240 1.908283 6 1 0 -0.756763 1.949749 1.396568 7 1 0 0.325175 3.483855 -0.188139 8 1 0 0.085377 2.326384 -1.513240 9 1 0 2.506445 2.419023 0.320253 10 1 0 2.232612 1.265439 -1.004448 11 6 0 1.237913 -0.677084 0.560159 12 6 0 -1.366191 0.602880 -0.147976 13 8 0 1.452485 -1.557049 1.358619 14 8 0 -1.846147 0.692408 -1.250711 15 8 0 1.164670 -0.927362 -0.791848 16 8 0 -1.803859 -0.330615 0.767267 17 6 0 1.320693 -2.311216 -1.206623 18 1 0 0.597808 -2.942321 -0.680065 19 1 0 1.115843 -2.259371 -2.281559 20 1 0 2.343825 -2.637862 -0.997368 21 6 0 -2.837020 -1.249760 0.323042 22 1 0 -3.730795 -0.687186 0.036027 23 1 0 -2.463430 -1.840889 -0.518489 24 1 0 -3.005297 -1.864439 1.214177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0523388 0.9104399 0.6489603 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7405827227 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000461 0.000656 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269803307520 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9935 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 -0.000120983 0.000188834 0.000267348 2 6 -0.000028128 -0.000084889 -0.000293391 3 6 0.000046325 0.000087514 0.000253565 4 6 0.000043824 -0.000068810 -0.000271451 5 1 -0.000011027 0.000006626 -0.000086332 6 1 0.000005951 0.000035622 0.000109984 7 1 -0.000014072 -0.000021468 -0.000052955 8 1 -0.000012556 -0.000001807 -0.000068779 9 1 0.000004087 0.000000622 0.000049514 10 1 -0.000008838 -0.000002342 0.000065018 11 6 0.000118108 -0.000031219 0.000148243 12 6 -0.000082527 -0.000143140 0.000022795 13 8 -0.000043483 -0.000055353 -0.000067070 14 8 0.000061625 0.000019016 -0.000006611 15 8 -0.000092007 0.000063542 -0.000194667 16 8 0.000147560 0.000076287 0.000036926 17 6 -0.000084652 0.000003407 0.000121422 18 1 0.000020181 -0.000004809 -0.000007077 19 1 0.000009284 -0.000035975 -0.000009324 20 1 0.000052546 0.000016186 -0.000037029 21 6 0.000035102 -0.000066161 0.000024601 22 1 -0.000019750 0.000000391 -0.000015452 23 1 -0.000008423 0.000004996 -0.000000943 24 1 -0.000018145 0.000012930 0.000011665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293391 RMS 0.000091288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151781 RMS 0.000045475 Search for a local minimum. Step number 21 out of a maximum of 136 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 21 DE= -3.64D-06 DEPred=-1.17D-06 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.2534D+00 3.1924D-01 Trust test= 3.12D+00 RLast= 1.06D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00017 0.00144 0.00178 0.00353 0.01296 Eigenvalues --- 0.01341 0.01911 0.02298 0.02360 0.03156 Eigenvalues --- 0.03614 0.03850 0.04075 0.04684 0.04815 Eigenvalues --- 0.04955 0.04974 0.05431 0.06049 0.06216 Eigenvalues --- 0.06432 0.07942 0.08306 0.09299 0.10381 Eigenvalues --- 0.10485 0.10967 0.11051 0.13003 0.15316 Eigenvalues --- 0.15693 0.16005 0.16112 0.16198 0.16359 Eigenvalues --- 0.19270 0.19823 0.22802 0.24344 0.25317 Eigenvalues --- 0.25821 0.25834 0.26720 0.27210 0.28421 Eigenvalues --- 0.29390 0.30515 0.31710 0.32501 0.32531 Eigenvalues --- 0.32597 0.32625 0.33810 0.36182 0.36994 Eigenvalues --- 0.37183 0.37242 0.37292 0.37315 0.39757 Eigenvalues --- 0.40827 0.42959 0.46968 0.55581 0.82686 Eigenvalues --- 0.86120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.40517799D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.08317 -2.96698 -0.08394 1.34986 -0.38212 Iteration 1 RMS(Cart)= 0.02874905 RMS(Int)= 0.00087463 Iteration 2 RMS(Cart)= 0.00090126 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94366 0.00013 0.00025 -0.00009 0.00016 2.94382 R2 2.93276 -0.00004 0.00008 0.00006 0.00013 2.93289 R3 2.10469 0.00007 -0.00016 0.00000 -0.00016 2.10453 R4 2.84937 -0.00001 0.00040 -0.00034 0.00006 2.84944 R5 2.93050 0.00004 -0.00050 0.00031 -0.00019 2.93031 R6 2.10197 -0.00010 0.00000 0.00006 0.00006 2.10203 R7 2.84865 0.00014 -0.00012 0.00019 0.00007 2.84872 R8 2.91656 -0.00001 0.00013 0.00007 0.00020 2.91676 R9 2.06929 0.00003 -0.00019 0.00007 -0.00011 2.06918 R10 2.08206 -0.00006 0.00014 0.00001 0.00015 2.08221 R11 2.07006 -0.00004 0.00015 -0.00001 0.00014 2.07020 R12 2.07817 0.00005 -0.00035 0.00011 -0.00024 2.07792 R13 2.28174 0.00007 0.00032 -0.00008 0.00024 2.28198 R14 2.60202 -0.00009 -0.00048 -0.00010 -0.00058 2.60143 R15 2.27898 0.00004 -0.00011 0.00004 -0.00007 2.27891 R16 2.60524 -0.00005 0.00013 -0.00009 0.00004 2.60529 R17 2.74592 0.00006 0.00023 -0.00011 0.00012 2.74604 R18 2.74471 0.00003 0.00016 -0.00010 0.00006 2.74477 R19 2.06847 0.00001 0.00033 0.00009 0.00042 2.06889 R20 2.07021 -0.00002 0.00013 -0.00002 0.00011 2.07032 R21 2.06775 -0.00004 -0.00039 -0.00002 -0.00042 2.06733 R22 2.06811 -0.00002 -0.00042 -0.00004 -0.00046 2.06764 R23 2.06765 0.00000 0.00023 0.00005 0.00027 2.06793 R24 2.07032 -0.00001 -0.00013 0.00006 -0.00007 2.07025 A1 1.56512 -0.00001 -0.00021 0.00010 -0.00011 1.56501 A2 1.94773 -0.00004 0.00014 0.00008 0.00022 1.94795 A3 2.06595 0.00007 0.00056 -0.00040 0.00016 2.06611 A4 1.98032 -0.00002 0.00035 0.00012 0.00047 1.98079 A5 2.02205 0.00002 -0.00062 0.00017 -0.00044 2.02161 A6 1.87296 -0.00002 -0.00018 -0.00004 -0.00022 1.87275 A7 1.56717 -0.00003 0.00019 -0.00005 0.00014 1.56731 A8 1.95073 0.00002 -0.00033 -0.00013 -0.00046 1.95027 A9 2.06263 0.00009 -0.00036 0.00006 -0.00030 2.06233 A10 1.98920 0.00003 -0.00042 0.00006 -0.00036 1.98884 A11 1.98790 -0.00003 0.00046 0.00011 0.00057 1.98847 A12 1.89286 -0.00006 0.00037 -0.00005 0.00032 1.89318 A13 1.57513 0.00001 0.00003 -0.00004 -0.00002 1.57511 A14 1.99737 -0.00003 0.00031 0.00006 0.00036 1.99773 A15 1.98769 0.00002 -0.00022 0.00003 -0.00019 1.98750 A16 2.01356 -0.00005 0.00011 0.00005 0.00016 2.01372 A17 1.99794 0.00004 -0.00077 0.00007 -0.00069 1.99725 A18 1.88256 0.00001 0.00044 -0.00014 0.00030 1.88286 A19 1.57565 0.00004 0.00003 -0.00001 0.00002 1.57566 A20 1.99450 0.00000 -0.00046 0.00005 -0.00041 1.99409 A21 1.99234 -0.00003 0.00026 0.00001 0.00027 1.99261 A22 2.01166 -0.00001 -0.00042 0.00006 -0.00036 2.01129 A23 1.99103 -0.00001 0.00018 0.00001 0.00019 1.99123 A24 1.88788 0.00001 0.00033 -0.00010 0.00023 1.88812 A25 2.22237 -0.00008 -0.00123 0.00026 -0.00097 2.22140 A26 1.93529 0.00000 0.00077 -0.00032 0.00045 1.93575 A27 2.12504 0.00007 0.00049 0.00007 0.00056 2.12559 A28 2.25913 -0.00009 0.00084 -0.00013 0.00071 2.25984 A29 1.89221 0.00015 -0.00057 0.00014 -0.00043 1.89177 A30 2.13053 -0.00006 -0.00017 0.00000 -0.00018 2.13036 A31 2.03496 -0.00001 0.00065 0.00008 0.00072 2.03568 A32 2.03899 0.00010 0.00014 -0.00004 0.00010 2.03909 A33 1.91864 -0.00002 0.00362 0.00058 0.00421 1.92285 A34 1.78742 0.00001 0.00022 0.00031 0.00054 1.78796 A35 1.90722 -0.00007 -0.00389 -0.00104 -0.00493 1.90229 A36 1.95608 -0.00001 0.00005 0.00007 0.00011 1.95619 A37 1.93200 0.00004 0.00003 0.00013 0.00016 1.93217 A38 1.95694 0.00003 -0.00004 -0.00007 -0.00011 1.95683 A39 1.91329 -0.00001 -0.00305 -0.00083 -0.00388 1.90941 A40 1.91160 -0.00001 0.00312 0.00061 0.00372 1.91533 A41 1.78804 0.00000 -0.00017 0.00012 -0.00005 1.78799 A42 1.93356 0.00002 -0.00017 0.00004 -0.00012 1.93344 A43 1.95659 0.00002 0.00019 -0.00005 0.00014 1.95673 A44 1.95511 -0.00001 0.00009 0.00011 0.00019 1.95530 D1 -0.01107 0.00004 0.00186 -0.00040 0.00146 -0.00961 D2 -2.03307 0.00002 0.00230 -0.00042 0.00188 -2.03119 D3 2.03507 0.00001 0.00241 -0.00028 0.00213 2.03720 D4 1.99979 0.00000 0.00218 -0.00021 0.00197 2.00176 D5 -0.02221 -0.00001 0.00262 -0.00023 0.00239 -0.01983 D6 -2.23725 -0.00002 0.00273 -0.00010 0.00264 -2.23462 D7 -2.09690 -0.00001 0.00255 -0.00054 0.00201 -2.09489 D8 2.16428 -0.00002 0.00298 -0.00056 0.00242 2.16671 D9 -0.05076 -0.00003 0.00310 -0.00042 0.00267 -0.04809 D10 0.01112 -0.00004 -0.00187 0.00040 -0.00147 0.00965 D11 2.07155 -0.00003 -0.00245 0.00048 -0.00197 2.06959 D12 -2.02565 -0.00004 -0.00215 0.00039 -0.00176 -2.02741 D13 -1.96988 0.00002 -0.00200 0.00025 -0.00175 -1.97163 D14 0.09055 0.00003 -0.00257 0.00032 -0.00224 0.08831 D15 2.27653 0.00002 -0.00228 0.00024 -0.00203 2.27450 D16 2.13497 0.00004 -0.00153 0.00005 -0.00148 2.13349 D17 -2.08779 0.00005 -0.00210 0.00012 -0.00198 -2.08976 D18 0.09819 0.00004 -0.00181 0.00004 -0.00177 0.09642 D19 -2.04601 0.00002 0.00087 0.00251 0.00338 -2.04263 D20 1.12887 0.00010 -0.00045 0.00231 0.00186 1.13073 D21 2.40901 -0.00002 0.00120 0.00252 0.00373 2.41274 D22 -0.69930 0.00005 -0.00011 0.00232 0.00221 -0.69709 D23 0.17644 0.00000 0.00135 0.00226 0.00362 0.18006 D24 -2.93187 0.00008 0.00004 0.00206 0.00210 -2.92977 D25 0.01113 -0.00004 -0.00187 0.00040 -0.00147 0.00966 D26 -2.05188 0.00003 -0.00209 0.00035 -0.00174 -2.05362 D27 2.05430 0.00002 -0.00277 0.00047 -0.00230 2.05200 D28 1.99810 -0.00003 -0.00223 0.00025 -0.00198 1.99611 D29 -0.06491 0.00003 -0.00245 0.00019 -0.00225 -0.06717 D30 -2.24192 0.00003 -0.00312 0.00031 -0.00281 -2.24473 D31 -2.10057 -0.00011 -0.00169 0.00033 -0.00136 -2.10193 D32 2.11960 -0.00005 -0.00190 0.00027 -0.00163 2.11797 D33 -0.05740 -0.00006 -0.00258 0.00039 -0.00219 -0.05959 D34 -1.99364 0.00000 0.00094 0.00183 0.00277 -1.99087 D35 1.20315 0.00005 -0.00115 0.00175 0.00059 1.20374 D36 -0.18780 -0.00001 0.00127 0.00188 0.00315 -0.18465 D37 3.00898 0.00005 -0.00082 0.00180 0.00097 3.00995 D38 2.04708 -0.00005 0.00137 0.00200 0.00337 2.05045 D39 -1.03932 0.00001 -0.00073 0.00192 0.00119 -1.03813 D40 -0.01117 0.00004 0.00188 -0.00040 0.00148 -0.00970 D41 -2.05647 0.00002 0.00248 -0.00047 0.00202 -2.05446 D42 2.02676 0.00002 0.00223 -0.00039 0.00184 2.02860 D43 2.03758 0.00000 0.00227 -0.00035 0.00192 2.03950 D44 -0.00772 -0.00002 0.00287 -0.00041 0.00246 -0.00526 D45 -2.20767 -0.00002 0.00262 -0.00034 0.00228 -2.20539 D46 -2.04523 0.00000 0.00229 -0.00043 0.00186 -2.04337 D47 2.19266 -0.00002 0.00290 -0.00049 0.00240 2.19506 D48 -0.00729 -0.00002 0.00264 -0.00042 0.00222 -0.00508 D49 3.14026 -0.00003 -0.00316 0.00010 -0.00306 3.13721 D50 0.02979 0.00004 -0.00435 -0.00009 -0.00444 0.02535 D51 3.13782 -0.00003 -0.00154 -0.00065 -0.00220 3.13562 D52 0.04652 0.00002 -0.00349 -0.00072 -0.00422 0.04231 D53 0.95579 -0.00002 -0.06197 -0.01364 -0.07561 0.88017 D54 3.03767 -0.00003 -0.06014 -0.01312 -0.07326 2.96441 D55 -1.16778 -0.00001 -0.06181 -0.01350 -0.07531 -1.24309 D56 -1.05517 -0.00001 -0.05160 -0.01165 -0.06325 -1.11841 D57 1.06973 -0.00001 -0.05177 -0.01174 -0.06351 1.00623 D58 -3.13554 -0.00003 -0.05036 -0.01128 -0.06163 3.08601 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.137210 0.001800 NO RMS Displacement 0.028804 0.001200 NO Predicted change in Energy=-7.498709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159399 0.233692 0.095204 2 6 0 0.395149 0.157345 0.160821 3 6 0 0.473100 1.694780 -0.025569 4 6 0 -1.067550 1.773507 -0.075942 5 1 0 -1.558187 -0.289812 -0.803221 6 1 0 0.815499 -0.422606 -0.690222 7 1 0 0.989413 2.015486 -0.936346 8 1 0 0.928945 2.224732 0.826164 9 1 0 -1.485645 2.147415 -1.016960 10 1 0 -1.514928 2.345709 0.749609 11 6 0 -1.951489 -0.249104 1.283956 12 6 0 1.030049 -0.337042 1.435566 13 8 0 -2.731581 -1.170266 1.317763 14 8 0 1.723705 0.253432 2.225816 15 8 0 -1.710443 0.537894 2.387409 16 8 0 0.749405 -1.680244 1.568778 17 6 0 -2.418016 0.184818 3.606546 18 1 0 -2.292289 -0.881457 3.820693 19 1 0 -1.927216 0.815985 4.355551 20 1 0 -3.476818 0.433381 3.488401 21 6 0 1.285374 -2.348810 2.741565 22 1 0 2.378628 -2.336665 2.698994 23 1 0 0.926590 -1.850492 3.647352 24 1 0 0.880021 -3.361686 2.641777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557803 0.000000 3 C 2.194178 1.550654 0.000000 4 C 1.552018 2.192607 1.543483 0.000000 5 H 1.113668 2.223701 2.944397 2.242085 0.000000 6 H 2.224375 1.112345 2.245513 2.957386 2.380082 7 H 2.975950 2.238217 1.094964 2.242754 3.438370 8 H 2.976528 2.236450 1.101858 2.236826 3.894053 9 H 2.237338 2.980760 2.241521 1.095502 2.447656 10 H 2.239479 2.963782 2.230889 1.099589 3.059268 11 C 1.507856 2.633124 3.372266 2.592611 2.124300 12 C 2.629827 1.507479 2.563866 3.337514 3.422479 13 O 2.436700 3.588524 4.503666 3.657488 2.578881 14 O 3.584994 2.457336 2.951310 3.924261 4.498999 15 O 2.377055 3.088046 3.453796 2.829867 3.299757 16 O 3.078653 2.341917 3.742870 4.234954 3.589522 17 C 3.730419 4.448333 4.881679 4.231833 4.517812 18 H 4.050465 4.657907 5.392412 4.871610 4.719060 19 H 4.367971 4.839727 5.072279 4.614543 5.288847 20 H 4.113890 5.112838 5.435160 4.506112 4.756277 21 C 4.432771 3.705881 4.966633 5.519792 4.989070 22 H 5.089606 4.073892 5.225593 6.039034 5.652754 23 H 4.616592 4.058292 5.124934 5.565329 5.330801 24 H 4.854998 4.332877 5.731333 6.127744 5.220084 6 7 8 9 10 6 H 0.000000 7 H 2.456648 0.000000 8 H 3.052981 1.775917 0.000000 9 H 3.465117 2.479882 3.038639 0.000000 10 H 3.894557 3.036975 2.448063 1.777904 0.000000 11 C 3.403485 4.325161 3.824440 3.354777 2.684989 12 C 2.138300 3.340959 2.635200 4.303037 3.760931 13 O 4.144005 5.392200 5.016685 4.243854 3.763658 14 O 3.128121 3.693682 2.544935 4.939909 4.128626 15 O 4.095700 4.529883 3.499896 3.772375 2.447204 16 O 2.586330 4.471205 3.979013 5.131517 4.691113 17 C 5.411728 5.966555 4.805613 5.108611 3.694198 18 H 5.497022 6.464616 5.384418 5.764341 4.522217 19 H 5.875068 6.160333 4.753819 5.552618 3.938636 20 H 6.051247 6.482951 5.450430 5.215454 3.873885 21 C 3.963358 5.715042 4.971226 6.482368 5.817911 22 H 4.194493 5.838392 5.139592 6.989126 6.394099 23 H 4.567904 5.996667 4.956466 6.599844 5.653851 24 H 4.443486 6.459792 5.874258 7.023740 6.472283 11 12 13 14 15 11 C 0.000000 12 C 2.986685 0.000000 13 O 1.207570 3.854607 0.000000 14 O 3.827100 1.205949 4.764561 0.000000 15 O 1.376618 3.030151 2.259353 3.449696 0.000000 16 O 3.069872 1.378658 3.527088 2.262755 3.411913 17 C 2.408394 4.107875 2.678265 4.366345 1.453140 18 H 2.636484 4.125912 2.557546 4.467641 2.099383 19 H 3.251108 4.312911 3.717574 4.263973 1.999478 20 H 2.766223 5.011939 2.799773 5.354618 2.084031 21 C 4.124400 2.412060 4.421776 2.688827 4.175333 22 H 5.011004 2.722757 5.420564 2.713194 5.008061 23 H 4.053816 2.682019 4.389978 2.661325 3.774360 24 H 4.421459 3.259743 4.427076 3.735493 4.688490 16 17 18 19 20 16 O 0.000000 17 C 4.202798 0.000000 18 H 3.867956 1.094810 0.000000 19 H 4.600170 1.095566 1.816773 0.000000 20 H 5.100326 1.093985 1.800646 1.816480 0.000000 21 C 1.452471 4.569744 4.014638 4.789741 5.565683 22 H 2.088694 5.494481 5.019293 5.587815 6.525532 23 H 2.093047 3.915423 3.366045 3.969365 4.962998 24 H 1.998908 4.938170 4.195823 5.317005 5.839637 21 22 23 24 21 C 0.000000 22 H 1.094150 0.000000 23 H 1.094301 1.801155 0.000000 24 H 1.095531 1.816526 1.815781 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055144 0.797146 0.847481 2 6 0 -0.316481 1.451945 0.505965 3 6 0 0.397283 2.427789 -0.465012 4 6 0 1.754951 1.770119 -0.138599 5 1 0 1.336318 0.965503 1.911837 6 1 0 -0.768631 1.947792 1.393099 7 1 0 0.309844 3.484418 -0.191448 8 1 0 0.080833 2.322937 -1.515229 9 1 0 2.493498 2.430514 0.328897 10 1 0 2.231846 1.275288 -0.996975 11 6 0 1.238793 -0.672038 0.562170 12 6 0 -1.369338 0.596384 -0.151302 13 8 0 1.451042 -1.551474 1.362026 14 8 0 -1.845416 0.680033 -1.256139 15 8 0 1.174080 -0.921783 -0.790057 16 8 0 -1.805952 -0.336619 0.764979 17 6 0 1.341766 -2.303980 -1.206028 18 1 0 0.675646 -2.954889 -0.630518 19 1 0 1.066526 -2.266601 -2.265797 20 1 0 2.386431 -2.594969 -1.061793 21 6 0 -2.836518 -1.258927 0.321182 22 1 0 -3.750273 -0.701318 0.094715 23 1 0 -2.487784 -1.806878 -0.559516 24 1 0 -2.957880 -1.913678 1.191102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0527433 0.9089218 0.6488133 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6873427338 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000069 0.000683 -0.002389 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269809040456 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9935 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 -0.000090350 0.000324626 0.000321836 2 6 -0.000042813 -0.000116657 -0.000274503 3 6 -0.000025479 0.000132369 0.000347586 4 6 0.000104746 -0.000135138 -0.000396849 5 1 -0.000006402 0.000010144 -0.000123638 6 1 0.000024436 0.000022286 0.000137425 7 1 -0.000004902 -0.000026486 -0.000058041 8 1 0.000013839 -0.000014676 -0.000107640 9 1 0.000001906 0.000012411 0.000083351 10 1 -0.000025148 0.000014866 0.000097390 11 6 0.000065604 -0.000246954 0.000003967 12 6 -0.000171880 -0.000209085 -0.000008686 13 8 -0.000012754 0.000030156 -0.000004279 14 8 0.000094612 0.000081497 -0.000020653 15 8 -0.000077444 0.000086126 -0.000153411 16 8 0.000155222 0.000096213 0.000038277 17 6 -0.000022857 0.000041043 0.000134763 18 1 0.000034932 -0.000028230 0.000005518 19 1 -0.000028070 -0.000047497 -0.000003621 20 1 0.000018186 0.000031248 -0.000033291 21 6 -0.000003574 -0.000028477 0.000005712 22 1 0.000024281 -0.000017406 -0.000012782 23 1 -0.000016134 0.000007287 0.000007611 24 1 -0.000009959 -0.000019667 0.000013958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396849 RMS 0.000115526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189109 RMS 0.000050389 Search for a local minimum. Step number 22 out of a maximum of 136 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 21 22 DE= -5.73D-06 DEPred=-7.50D-07 R= 7.65D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.2534D+00 5.1045D-01 Trust test= 7.65D+00 RLast= 1.70D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00013 0.00138 0.00186 0.00275 0.01298 Eigenvalues --- 0.01349 0.01930 0.02294 0.02357 0.03156 Eigenvalues --- 0.03632 0.03847 0.04065 0.04648 0.04844 Eigenvalues --- 0.04959 0.04992 0.05477 0.06013 0.06216 Eigenvalues --- 0.06423 0.07638 0.08295 0.09753 0.10388 Eigenvalues --- 0.10510 0.10912 0.11049 0.12445 0.15408 Eigenvalues --- 0.15665 0.16016 0.16105 0.16225 0.16350 Eigenvalues --- 0.19006 0.19296 0.22812 0.25195 0.25483 Eigenvalues --- 0.25763 0.25820 0.26758 0.27266 0.28305 Eigenvalues --- 0.29068 0.30539 0.31817 0.32499 0.32526 Eigenvalues --- 0.32597 0.32625 0.34348 0.36310 0.36627 Eigenvalues --- 0.37183 0.37246 0.37288 0.37327 0.39094 Eigenvalues --- 0.39888 0.42657 0.45646 0.55690 0.82802 Eigenvalues --- 0.86220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.87483584D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.02156 -2.65649 -2.57599 4.80438 -1.59346 Iteration 1 RMS(Cart)= 0.02333356 RMS(Int)= 0.00045483 Iteration 2 RMS(Cart)= 0.00047811 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94382 0.00009 0.00013 0.00005 0.00018 2.94400 R2 2.93289 -0.00006 -0.00039 0.00001 -0.00038 2.93251 R3 2.10453 0.00010 0.00056 -0.00009 0.00047 2.10500 R4 2.84944 0.00002 -0.00035 0.00032 -0.00003 2.84941 R5 2.93031 0.00005 0.00030 -0.00008 0.00023 2.93054 R6 2.10203 -0.00011 -0.00044 0.00000 -0.00044 2.10158 R7 2.84872 0.00008 0.00030 -0.00010 0.00020 2.84892 R8 2.91676 -0.00004 0.00008 -0.00020 -0.00012 2.91664 R9 2.06918 0.00004 0.00022 -0.00005 0.00017 2.06935 R10 2.08221 -0.00008 -0.00032 -0.00002 -0.00034 2.08187 R11 2.07020 -0.00007 -0.00025 -0.00004 -0.00029 2.06991 R12 2.07792 0.00009 0.00043 0.00001 0.00044 2.07836 R13 2.28198 -0.00001 0.00023 -0.00010 0.00014 2.28211 R14 2.60143 -0.00001 -0.00054 0.00009 -0.00044 2.60099 R15 2.27891 0.00008 0.00006 0.00012 0.00017 2.27909 R16 2.60529 -0.00006 -0.00036 -0.00011 -0.00048 2.60481 R17 2.74604 0.00009 0.00061 0.00001 0.00061 2.74665 R18 2.74477 0.00004 -0.00006 0.00027 0.00021 2.74498 R19 2.06889 0.00003 0.00033 0.00022 0.00056 2.06945 R20 2.07032 -0.00004 -0.00018 0.00005 -0.00014 2.07018 R21 2.06733 -0.00001 -0.00049 0.00022 -0.00027 2.06706 R22 2.06764 0.00002 -0.00042 0.00018 -0.00024 2.06741 R23 2.06793 0.00001 0.00018 0.00017 0.00035 2.06828 R24 2.07025 0.00002 -0.00001 0.00010 0.00010 2.07035 A1 1.56501 0.00000 0.00012 -0.00007 0.00005 1.56506 A2 1.94795 -0.00004 -0.00061 -0.00012 -0.00074 1.94722 A3 2.06611 0.00003 -0.00092 -0.00002 -0.00094 2.06518 A4 1.98079 -0.00003 -0.00113 0.00009 -0.00104 1.97975 A5 2.02161 0.00005 0.00284 -0.00005 0.00278 2.02438 A6 1.87275 -0.00001 -0.00032 0.00014 -0.00019 1.87256 A7 1.56731 -0.00004 -0.00016 -0.00002 -0.00017 1.56713 A8 1.95027 0.00002 0.00088 -0.00017 0.00071 1.95098 A9 2.06233 0.00010 -0.00008 0.00017 0.00009 2.06242 A10 1.98884 0.00003 0.00059 0.00009 0.00068 1.98951 A11 1.98847 -0.00004 -0.00118 0.00005 -0.00113 1.98734 A12 1.89318 -0.00007 -0.00003 -0.00009 -0.00012 1.89306 A13 1.57511 0.00001 -0.00011 0.00005 -0.00005 1.57506 A14 1.99773 -0.00003 -0.00068 -0.00002 -0.00070 1.99703 A15 1.98750 0.00002 0.00070 -0.00010 0.00061 1.98810 A16 2.01372 -0.00006 -0.00047 -0.00007 -0.00054 2.01318 A17 1.99725 0.00007 0.00033 0.00018 0.00051 1.99775 A18 1.88286 0.00000 0.00018 -0.00004 0.00015 1.88300 A19 1.57566 0.00004 0.00009 0.00004 0.00014 1.57580 A20 1.99409 0.00001 0.00046 0.00004 0.00050 1.99458 A21 1.99261 -0.00004 -0.00073 0.00006 -0.00068 1.99194 A22 2.01129 0.00000 0.00052 -0.00012 0.00041 2.01170 A23 1.99123 -0.00002 -0.00048 0.00009 -0.00039 1.99083 A24 1.88812 0.00001 0.00010 -0.00008 0.00003 1.88814 A25 2.22140 0.00004 -0.00062 0.00043 -0.00019 2.22121 A26 1.93575 -0.00007 -0.00022 -0.00026 -0.00048 1.93527 A27 2.12559 0.00003 0.00086 -0.00018 0.00068 2.12628 A28 2.25984 -0.00018 0.00010 -0.00057 -0.00047 2.25937 A29 1.89177 0.00019 0.00015 0.00023 0.00039 1.89216 A30 2.13036 -0.00002 -0.00019 0.00032 0.00012 2.13048 A31 2.03568 0.00004 0.00072 0.00071 0.00143 2.03711 A32 2.03909 0.00011 0.00072 0.00035 0.00108 2.04016 A33 1.92285 -0.00002 0.00254 0.00051 0.00305 1.92590 A34 1.78796 0.00006 0.00099 0.00065 0.00164 1.78960 A35 1.90229 -0.00007 -0.00437 -0.00055 -0.00492 1.89737 A36 1.95619 -0.00002 -0.00022 -0.00026 -0.00048 1.95571 A37 1.93217 0.00005 0.00075 0.00008 0.00083 1.93299 A38 1.95683 0.00000 0.00020 -0.00038 -0.00017 1.95666 A39 1.90941 0.00000 -0.00306 -0.00041 -0.00347 1.90594 A40 1.91533 -0.00001 0.00253 0.00049 0.00301 1.91834 A41 1.78799 0.00002 0.00009 0.00035 0.00045 1.78844 A42 1.93344 0.00002 0.00024 0.00002 0.00026 1.93370 A43 1.95673 -0.00001 0.00022 -0.00032 -0.00009 1.95663 A44 1.95530 -0.00001 -0.00007 -0.00010 -0.00017 1.95513 D1 -0.00961 0.00004 -0.00143 -0.00046 -0.00189 -0.01150 D2 -2.03119 0.00002 -0.00217 -0.00051 -0.00268 -2.03388 D3 2.03720 0.00001 -0.00292 -0.00036 -0.00328 2.03392 D4 2.00176 0.00000 -0.00273 -0.00041 -0.00314 1.99862 D5 -0.01983 -0.00002 -0.00347 -0.00046 -0.00393 -0.02376 D6 -2.23462 -0.00004 -0.00421 -0.00032 -0.00453 -2.23915 D7 -2.09489 -0.00002 -0.00456 -0.00035 -0.00490 -2.09980 D8 2.16671 -0.00004 -0.00530 -0.00040 -0.00570 2.16101 D9 -0.04809 -0.00006 -0.00605 -0.00025 -0.00630 -0.05438 D10 0.00965 -0.00004 0.00144 0.00046 0.00190 0.01155 D11 2.06959 -0.00002 0.00219 0.00036 0.00255 2.07213 D12 -2.02741 -0.00003 0.00210 0.00033 0.00242 -2.02499 D13 -1.97163 0.00001 0.00227 0.00061 0.00288 -1.96875 D14 0.08831 0.00004 0.00302 0.00051 0.00353 0.09183 D15 2.27450 0.00002 0.00293 0.00048 0.00340 2.27790 D16 2.13349 0.00001 0.00128 0.00038 0.00166 2.13515 D17 -2.08976 0.00004 0.00203 0.00028 0.00231 -2.08745 D18 0.09642 0.00002 0.00194 0.00025 0.00219 0.09862 D19 -2.04263 0.00002 0.02422 0.00074 0.02496 -2.01767 D20 1.13073 0.00010 0.02330 0.00124 0.02454 1.15527 D21 2.41274 -0.00003 0.02272 0.00088 0.02359 2.43633 D22 -0.69709 0.00005 0.02180 0.00138 0.02317 -0.67392 D23 0.18006 -0.00001 0.02233 0.00068 0.02301 0.20307 D24 -2.92977 0.00007 0.02141 0.00118 0.02259 -2.90717 D25 0.00966 -0.00004 0.00144 0.00046 0.00190 0.01156 D26 -2.05362 0.00002 0.00218 0.00052 0.00270 -2.05091 D27 2.05200 0.00004 0.00191 0.00066 0.00258 2.05458 D28 1.99611 -0.00003 0.00245 0.00028 0.00273 1.99884 D29 -0.06717 0.00004 0.00320 0.00033 0.00354 -0.06363 D30 -2.24473 0.00005 0.00293 0.00048 0.00341 -2.24132 D31 -2.10193 -0.00013 0.00191 0.00027 0.00218 -2.09975 D32 2.11797 -0.00006 0.00266 0.00033 0.00299 2.12096 D33 -0.05959 -0.00005 0.00238 0.00047 0.00286 -0.05673 D34 -1.99087 0.00000 0.01105 -0.00201 0.00904 -1.98183 D35 1.20374 0.00007 0.00959 -0.00149 0.00811 1.21184 D36 -0.18465 -0.00002 0.01004 -0.00191 0.00813 -0.17652 D37 3.00995 0.00006 0.00858 -0.00138 0.00720 3.01715 D38 2.05045 -0.00006 0.00990 -0.00183 0.00807 2.05852 D39 -1.03813 0.00002 0.00844 -0.00130 0.00714 -1.03099 D40 -0.00970 0.00004 -0.00144 -0.00046 -0.00191 -0.01160 D41 -2.05446 0.00001 -0.00215 -0.00049 -0.00264 -2.05710 D42 2.02860 0.00002 -0.00232 -0.00036 -0.00269 2.02591 D43 2.03950 0.00000 -0.00239 -0.00047 -0.00286 2.03663 D44 -0.00526 -0.00003 -0.00309 -0.00050 -0.00360 -0.00886 D45 -2.20539 -0.00003 -0.00327 -0.00037 -0.00364 -2.20903 D46 -2.04337 0.00000 -0.00225 -0.00042 -0.00268 -2.04605 D47 2.19506 -0.00003 -0.00296 -0.00045 -0.00341 2.19165 D48 -0.00508 -0.00003 -0.00313 -0.00032 -0.00346 -0.00853 D49 3.13721 -0.00003 -0.00134 -0.00069 -0.00203 3.13518 D50 0.02535 0.00005 -0.00218 -0.00023 -0.00241 0.02294 D51 3.13562 -0.00004 -0.00090 -0.00191 -0.00280 3.13282 D52 0.04231 0.00003 -0.00223 -0.00140 -0.00363 0.03868 D53 0.88017 -0.00001 -0.05594 -0.00769 -0.06362 0.81655 D54 2.96441 -0.00001 -0.05446 -0.00741 -0.06187 2.90254 D55 -1.24309 0.00000 -0.05564 -0.00775 -0.06339 -1.30648 D56 -1.11841 -0.00002 -0.04776 -0.00778 -0.05555 -1.17397 D57 1.00623 -0.00001 -0.04784 -0.00771 -0.05554 0.95068 D58 3.08601 -0.00002 -0.04671 -0.00742 -0.05413 3.03188 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.117832 0.001800 NO RMS Displacement 0.023374 0.001200 NO Predicted change in Energy=-9.198516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158883 0.232833 0.098030 2 6 0 0.395824 0.156544 0.162188 3 6 0 0.473287 1.694069 -0.024662 4 6 0 -1.067439 1.772744 -0.070638 5 1 0 -1.557632 -0.288444 -0.802017 6 1 0 0.815969 -0.424040 -0.688217 7 1 0 0.986472 2.013910 -0.937616 8 1 0 0.932029 2.224561 0.824942 9 1 0 -1.488489 2.148845 -1.009283 10 1 0 -1.512329 2.342998 0.757910 11 6 0 -1.948804 -0.256003 1.285737 12 6 0 1.032178 -0.335806 1.437121 13 8 0 -2.710297 -1.192594 1.322144 14 8 0 1.719846 0.258731 2.229696 15 8 0 -1.730190 0.544829 2.383604 16 8 0 0.760871 -1.680901 1.567927 17 6 0 -2.439398 0.191220 3.602024 18 1 0 -2.351698 -0.883086 3.795490 19 1 0 -1.922229 0.789289 4.360282 20 1 0 -3.488560 0.481222 3.494094 21 6 0 1.302258 -2.349590 2.738289 22 1 0 2.393333 -2.378775 2.663498 23 1 0 0.988945 -1.824369 3.645968 24 1 0 0.857252 -3.348197 2.667193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557899 0.000000 3 C 2.194139 1.550774 0.000000 4 C 1.551817 2.192589 1.543419 0.000000 5 H 1.113919 2.223442 2.942664 2.241362 0.000000 6 H 2.224794 1.112110 2.245912 2.958799 2.380193 7 H 2.974449 2.237911 1.095053 2.242402 3.433903 8 H 2.977800 2.236840 1.101677 2.236978 3.893662 9 H 2.237384 2.981987 2.241621 1.095350 2.447064 10 H 2.239009 2.962518 2.230740 1.099822 3.059398 11 C 1.507841 2.632459 3.374383 2.594681 2.124332 12 C 2.630070 1.507583 2.563116 3.335822 3.423901 13 O 2.436634 3.579617 4.503546 3.664976 2.580346 14 O 3.582144 2.457247 2.948938 3.918255 4.498060 15 O 2.376464 3.099256 3.460609 2.823175 3.297318 16 O 3.083574 2.342128 3.742922 4.237366 3.595973 17 C 3.730875 4.457819 4.888266 4.227521 4.516987 18 H 4.042189 4.672321 5.405167 4.863095 4.703319 19 H 4.365677 4.837120 5.077880 4.618538 5.286187 20 H 4.125815 5.127909 5.435889 4.498574 4.772572 21 C 4.438141 3.706565 4.967119 5.522605 4.996104 22 H 5.101017 4.083435 5.244125 6.057025 5.655918 23 H 4.629590 4.051237 5.110659 5.566066 5.350578 24 H 4.846564 4.332571 5.728697 6.117531 5.218158 6 7 8 9 10 6 H 0.000000 7 H 2.456597 0.000000 8 H 3.052574 1.775936 0.000000 9 H 3.468912 2.479673 3.037931 0.000000 10 H 3.894708 3.037617 2.448143 1.777987 0.000000 11 C 3.401280 4.325697 3.829455 3.355936 2.687734 12 C 2.138128 3.341052 2.634440 4.302575 3.756572 13 O 4.131196 5.390203 5.019033 4.253656 3.775433 14 O 3.130078 3.694639 2.541354 4.935274 4.117921 15 O 4.105815 4.535301 3.512597 3.760715 2.433877 16 O 2.583200 4.469929 3.979190 5.135035 4.692049 17 C 5.420528 5.972195 4.818005 5.099086 3.684913 18 H 5.508944 6.475975 5.409666 5.746615 4.509883 19 H 5.870029 6.166682 4.765020 5.555966 3.944503 20 H 6.069613 6.481906 5.450249 5.202083 3.854660 21 C 3.960450 5.714204 4.972004 6.486023 5.819294 22 H 4.188444 5.851749 5.167824 7.004086 6.417211 23 H 4.558070 5.978430 4.935105 6.602687 5.653688 24 H 4.450975 6.462472 5.869848 7.016870 6.453679 11 12 13 14 15 11 C 0.000000 12 C 2.985891 0.000000 13 O 1.207642 3.841019 0.000000 14 O 3.822957 1.206041 4.749332 0.000000 15 O 1.376385 3.049922 2.259634 3.465297 0.000000 16 O 3.074460 1.378404 3.513952 2.262685 3.438689 17 C 2.409538 4.125094 2.680705 4.380314 1.453466 18 H 2.618094 4.160774 2.518299 4.509204 2.102055 19 H 3.247486 4.305721 3.712033 4.252716 2.000973 20 H 2.791270 5.033463 2.850389 5.364298 2.080649 21 C 4.130668 2.412739 4.409615 2.690053 4.207042 22 H 5.025788 2.744170 5.408632 2.756485 5.062533 23 H 4.081768 2.663962 4.414033 2.622851 3.821041 24 H 4.398186 3.258555 4.379862 3.734354 4.683047 16 17 18 19 20 16 O 0.000000 17 C 4.228961 0.000000 18 H 3.909812 1.095105 0.000000 19 H 4.593268 1.095493 1.816665 0.000000 20 H 5.142233 1.093842 1.801286 1.816199 0.000000 21 C 1.452581 4.604535 4.076726 4.783382 5.615752 22 H 2.086202 5.553467 5.102334 5.616030 6.592886 23 H 2.095436 3.977193 3.473940 3.976982 5.038538 24 H 1.999388 4.926387 4.200856 5.264111 5.851009 21 22 23 24 21 C 0.000000 22 H 1.094025 0.000000 23 H 1.094488 1.801366 0.000000 24 H 1.095582 1.816408 1.815873 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036250 0.814308 0.851174 2 6 0 -0.346324 1.444194 0.506523 3 6 0 0.352581 2.435455 -0.459828 4 6 0 1.720654 1.800414 -0.132350 5 1 0 1.311520 0.988612 1.916378 6 1 0 -0.811505 1.928813 1.392830 7 1 0 0.246429 3.489365 -0.182075 8 1 0 0.040302 2.329426 -1.510986 9 1 0 2.447661 2.472295 0.336508 10 1 0 2.206542 1.314338 -0.990984 11 6 0 1.244810 -0.652060 0.568589 12 6 0 -1.380326 0.571195 -0.157947 13 8 0 1.447281 -1.530126 1.372582 14 8 0 -1.847246 0.645282 -1.267466 15 8 0 1.216848 -0.899675 -0.785050 16 8 0 -1.810631 -0.366642 0.755999 17 6 0 1.414056 -2.278192 -1.201417 18 1 0 0.791473 -2.950010 -0.601164 19 1 0 1.101926 -2.256459 -2.251278 20 1 0 2.472918 -2.529784 -1.091860 21 6 0 -2.825745 -1.303791 0.307348 22 1 0 -3.760521 -0.763889 0.129610 23 1 0 -2.489873 -1.809386 -0.603403 24 1 0 -2.902614 -1.993182 1.155364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0529014 0.9053187 0.6476669 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4946655580 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000403 0.003311 -0.009205 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269816701106 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9935 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 -0.000035410 0.000163129 0.000158755 2 6 -0.000017143 -0.000039387 -0.000111408 3 6 -0.000041905 0.000058942 0.000147003 4 6 0.000055564 -0.000067852 -0.000182032 5 1 0.000001018 0.000011151 -0.000038195 6 1 0.000012866 -0.000004915 0.000040712 7 1 0.000007326 -0.000005387 -0.000026894 8 1 0.000022533 -0.000002294 -0.000042134 9 1 -0.000009395 0.000014621 0.000037801 10 1 -0.000019861 0.000014178 0.000046367 11 6 -0.000051829 -0.000222789 -0.000072620 12 6 -0.000071681 -0.000199428 0.000070431 13 8 0.000033447 0.000086143 0.000053094 14 8 0.000029335 0.000044539 -0.000015056 15 8 -0.000011792 0.000057208 0.000059709 16 8 0.000084067 0.000051633 0.000014194 17 6 0.000037405 -0.000008068 -0.000073246 18 1 0.000012961 -0.000001624 0.000002784 19 1 -0.000010586 -0.000014559 -0.000039664 20 1 -0.000011952 0.000013428 0.000000707 21 6 -0.000029093 0.000063583 -0.000001051 22 1 0.000017548 -0.000016081 -0.000013889 23 1 0.000001263 0.000001805 -0.000001339 24 1 -0.000004684 0.000002023 -0.000014026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222789 RMS 0.000064540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116186 RMS 0.000031212 Search for a local minimum. Step number 23 out of a maximum of 136 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.66D-06 DEPred=-9.20D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.2534D+00 4.7647D-01 Trust test= 8.33D-01 RLast= 1.59D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 ITU= 1 1 0 Eigenvalues --- 0.00016 0.00108 0.00182 0.00208 0.01300 Eigenvalues --- 0.01354 0.01942 0.02298 0.02361 0.03156 Eigenvalues --- 0.03657 0.03851 0.04082 0.04318 0.04817 Eigenvalues --- 0.04952 0.04978 0.05342 0.06029 0.06219 Eigenvalues --- 0.06318 0.06536 0.08283 0.09139 0.10384 Eigenvalues --- 0.10518 0.10891 0.11043 0.12116 0.15247 Eigenvalues --- 0.15658 0.15991 0.16038 0.16124 0.16262 Eigenvalues --- 0.18439 0.19322 0.22992 0.24055 0.25288 Eigenvalues --- 0.25807 0.25838 0.26506 0.27273 0.28225 Eigenvalues --- 0.29024 0.30554 0.31869 0.32352 0.32498 Eigenvalues --- 0.32563 0.32598 0.32670 0.35617 0.36555 Eigenvalues --- 0.37184 0.37232 0.37262 0.37341 0.37538 Eigenvalues --- 0.40163 0.42652 0.44453 0.56018 0.82372 Eigenvalues --- 0.86814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.77075023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30723 0.34865 -1.87131 1.74033 -0.52490 Iteration 1 RMS(Cart)= 0.01232132 RMS(Int)= 0.00013824 Iteration 2 RMS(Cart)= 0.00014303 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94400 0.00003 0.00002 0.00010 0.00012 2.94412 R2 2.93251 -0.00002 -0.00013 -0.00013 -0.00026 2.93224 R3 2.10500 0.00003 0.00022 0.00001 0.00024 2.10524 R4 2.84941 -0.00002 -0.00024 0.00021 -0.00003 2.84938 R5 2.93054 0.00003 0.00029 -0.00015 0.00015 2.93068 R6 2.10158 -0.00002 -0.00019 -0.00001 -0.00020 2.10138 R7 2.84892 0.00006 0.00026 -0.00004 0.00022 2.84914 R8 2.91664 -0.00001 -0.00001 -0.00010 -0.00011 2.91653 R9 2.06935 0.00002 0.00013 0.00001 0.00014 2.06949 R10 2.08187 -0.00002 -0.00015 -0.00002 -0.00018 2.08169 R11 2.06991 -0.00002 -0.00014 -0.00003 -0.00017 2.06975 R12 2.07836 0.00005 0.00025 0.00008 0.00033 2.07869 R13 2.28211 -0.00009 0.00001 -0.00004 -0.00003 2.28209 R14 2.60099 -0.00001 -0.00030 0.00025 -0.00004 2.60095 R15 2.27909 0.00003 0.00010 -0.00003 0.00007 2.27916 R16 2.60481 -0.00012 -0.00023 -0.00019 -0.00042 2.60438 R17 2.74665 -0.00010 0.00020 -0.00028 -0.00008 2.74658 R18 2.74498 -0.00005 0.00003 -0.00016 -0.00013 2.74485 R19 2.06945 0.00000 0.00022 0.00003 0.00025 2.06970 R20 2.07018 -0.00004 -0.00008 -0.00010 -0.00018 2.07001 R21 2.06706 0.00001 -0.00013 0.00005 -0.00008 2.06698 R22 2.06741 0.00002 -0.00011 0.00002 -0.00009 2.06732 R23 2.06828 0.00000 0.00014 0.00000 0.00014 2.06842 R24 2.07035 0.00000 0.00006 -0.00004 0.00002 2.07038 A1 1.56506 0.00001 0.00008 0.00000 0.00008 1.56514 A2 1.94722 -0.00001 -0.00033 -0.00004 -0.00037 1.94685 A3 2.06518 -0.00001 -0.00055 -0.00006 -0.00060 2.06458 A4 1.97975 -0.00002 -0.00042 -0.00032 -0.00074 1.97901 A5 2.02438 0.00002 0.00131 0.00026 0.00157 2.02595 A6 1.87256 0.00000 -0.00012 0.00011 -0.00001 1.87255 A7 1.56713 -0.00002 -0.00011 -0.00007 -0.00018 1.56696 A8 1.95098 0.00001 0.00025 0.00032 0.00057 1.95155 A9 2.06242 0.00003 0.00007 -0.00006 0.00001 2.06243 A10 1.98951 0.00001 0.00035 0.00010 0.00045 1.98997 A11 1.98734 -0.00001 -0.00045 -0.00037 -0.00081 1.98653 A12 1.89306 -0.00002 -0.00008 0.00006 -0.00002 1.89303 A13 1.57506 0.00000 -0.00005 0.00007 0.00002 1.57508 A14 1.99703 -0.00001 -0.00028 -0.00021 -0.00049 1.99654 A15 1.98810 0.00001 0.00033 0.00000 0.00033 1.98843 A16 2.01318 -0.00002 -0.00025 -0.00005 -0.00030 2.01289 A17 1.99775 0.00003 0.00025 0.00027 0.00051 1.99827 A18 1.88300 -0.00001 0.00000 -0.00007 -0.00006 1.88294 A19 1.57580 0.00001 0.00005 -0.00001 0.00004 1.57584 A20 1.99458 0.00001 0.00024 0.00019 0.00044 1.99502 A21 1.99194 -0.00001 -0.00030 -0.00020 -0.00049 1.99144 A22 2.01170 0.00001 0.00021 0.00022 0.00043 2.01213 A23 1.99083 -0.00001 -0.00018 -0.00011 -0.00028 1.99055 A24 1.88814 0.00000 -0.00002 -0.00009 -0.00011 1.88803 A25 2.22121 0.00012 -0.00001 0.00051 0.00051 2.22171 A26 1.93527 -0.00009 -0.00032 -0.00032 -0.00064 1.93463 A27 2.12628 -0.00002 0.00033 -0.00018 0.00015 2.12643 A28 2.25937 -0.00010 -0.00025 -0.00010 -0.00035 2.25903 A29 1.89216 0.00009 0.00025 0.00006 0.00031 1.89247 A30 2.13048 0.00000 0.00001 0.00005 0.00006 2.13054 A31 2.03711 -0.00009 0.00049 -0.00016 0.00033 2.03744 A32 2.04016 -0.00004 0.00043 -0.00024 0.00019 2.04036 A33 1.92590 0.00000 0.00120 0.00052 0.00172 1.92762 A34 1.78960 -0.00003 0.00070 -0.00017 0.00054 1.79013 A35 1.89737 0.00001 -0.00217 -0.00024 -0.00241 1.89496 A36 1.95571 0.00000 -0.00016 -0.00003 -0.00018 1.95553 A37 1.93299 0.00002 0.00041 0.00007 0.00047 1.93347 A38 1.95666 0.00000 -0.00003 -0.00016 -0.00019 1.95647 A39 1.90594 0.00000 -0.00153 -0.00037 -0.00190 1.90404 A40 1.91834 0.00001 0.00124 0.00052 0.00175 1.92009 A41 1.78844 -0.00003 0.00021 -0.00019 0.00003 1.78846 A42 1.93370 0.00001 0.00013 0.00008 0.00022 1.93391 A43 1.95663 0.00000 -0.00002 -0.00016 -0.00018 1.95645 A44 1.95513 0.00001 -0.00004 0.00010 0.00005 1.95519 D1 -0.01150 0.00002 -0.00116 -0.00018 -0.00134 -0.01283 D2 -2.03388 0.00001 -0.00154 -0.00032 -0.00186 -2.03574 D3 2.03392 0.00000 -0.00172 -0.00066 -0.00239 2.03153 D4 1.99862 0.00000 -0.00163 -0.00054 -0.00217 1.99645 D5 -0.02376 -0.00001 -0.00202 -0.00068 -0.00270 -0.02646 D6 -2.23915 -0.00002 -0.00220 -0.00102 -0.00322 -2.24237 D7 -2.09980 -0.00001 -0.00259 -0.00046 -0.00305 -2.10285 D8 2.16101 -0.00002 -0.00298 -0.00060 -0.00358 2.15743 D9 -0.05438 -0.00003 -0.00316 -0.00094 -0.00410 -0.05849 D10 0.01155 -0.00002 0.00116 0.00018 0.00134 0.01289 D11 2.07213 0.00000 0.00149 0.00047 0.00196 2.07409 D12 -2.02499 -0.00001 0.00141 0.00035 0.00175 -2.02323 D13 -1.96875 -0.00001 0.00156 0.00028 0.00185 -1.96690 D14 0.09183 0.00002 0.00189 0.00058 0.00246 0.09429 D15 2.27790 0.00001 0.00181 0.00045 0.00226 2.28016 D16 2.13515 -0.00001 0.00097 0.00019 0.00116 2.13631 D17 -2.08745 0.00001 0.00129 0.00048 0.00177 -2.08568 D18 0.09862 0.00000 0.00121 0.00036 0.00157 0.10018 D19 -2.01767 0.00001 0.01190 -0.00088 0.01102 -2.00666 D20 1.15527 0.00003 0.01168 -0.00112 0.01056 1.16583 D21 2.43633 -0.00001 0.01124 -0.00102 0.01022 2.44655 D22 -0.67392 0.00001 0.01102 -0.00126 0.00977 -0.66415 D23 0.20307 -0.00001 0.01090 -0.00088 0.01001 0.21309 D24 -2.90717 0.00002 0.01068 -0.00112 0.00956 -2.89762 D25 0.01156 -0.00002 0.00116 0.00018 0.00134 0.01290 D26 -2.05091 0.00001 0.00154 0.00025 0.00179 -2.04913 D27 2.05458 0.00002 0.00149 0.00051 0.00200 2.05658 D28 1.99884 -0.00001 0.00145 0.00052 0.00198 2.00082 D29 -0.06363 0.00001 0.00183 0.00059 0.00242 -0.06121 D30 -2.24132 0.00002 0.00178 0.00086 0.00264 -2.23868 D31 -2.09975 -0.00004 0.00126 0.00037 0.00164 -2.09812 D32 2.12096 -0.00002 0.00164 0.00044 0.00208 2.12304 D33 -0.05673 -0.00001 0.00159 0.00071 0.00230 -0.05444 D34 -1.98183 0.00000 0.00401 0.00193 0.00594 -1.97589 D35 1.21184 0.00003 0.00373 0.00177 0.00550 1.21734 D36 -0.17652 -0.00001 0.00362 0.00156 0.00519 -0.17133 D37 3.01715 0.00002 0.00334 0.00140 0.00474 3.02189 D38 2.05852 -0.00002 0.00369 0.00146 0.00515 2.06367 D39 -1.03099 0.00001 0.00340 0.00130 0.00470 -1.02629 D40 -0.01160 0.00002 -0.00117 -0.00018 -0.00135 -0.01295 D41 -2.05710 0.00000 -0.00152 -0.00045 -0.00197 -2.05907 D42 2.02591 0.00000 -0.00152 -0.00043 -0.00194 2.02397 D43 2.03663 0.00000 -0.00158 -0.00039 -0.00197 2.03467 D44 -0.00886 -0.00002 -0.00193 -0.00066 -0.00259 -0.01145 D45 -2.20903 -0.00001 -0.00193 -0.00064 -0.00256 -2.21160 D46 -2.04605 0.00000 -0.00157 -0.00028 -0.00185 -2.04790 D47 2.19165 -0.00002 -0.00193 -0.00055 -0.00248 2.18917 D48 -0.00853 -0.00001 -0.00192 -0.00053 -0.00245 -0.01098 D49 3.13518 0.00000 -0.00074 0.00039 -0.00035 3.13483 D50 0.02294 0.00002 -0.00094 0.00016 -0.00078 0.02216 D51 3.13282 -0.00002 -0.00124 0.00000 -0.00124 3.13159 D52 0.03868 0.00001 -0.00149 -0.00014 -0.00163 0.03705 D53 0.81655 0.00001 -0.02710 -0.00656 -0.03366 0.78289 D54 2.90254 0.00000 -0.02634 -0.00644 -0.03277 2.86977 D55 -1.30648 -0.00001 -0.02696 -0.00681 -0.03377 -1.34025 D56 -1.17397 -0.00002 -0.02362 -0.00714 -0.03075 -1.20472 D57 0.95068 -0.00001 -0.02365 -0.00694 -0.03060 0.92009 D58 3.03188 -0.00001 -0.02302 -0.00669 -0.02972 3.00217 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.061197 0.001800 NO RMS Displacement 0.012329 0.001200 NO Predicted change in Energy=-1.183065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159045 0.232787 0.098898 2 6 0 0.395706 0.155951 0.162865 3 6 0 0.473435 1.693467 -0.024607 4 6 0 -1.067270 1.772696 -0.068306 5 1 0 -1.557634 -0.286933 -0.802276 6 1 0 0.816027 -0.425414 -0.686781 7 1 0 0.985100 2.012333 -0.938841 8 1 0 0.934145 2.224282 0.823608 9 1 0 -1.489910 2.150396 -1.005491 10 1 0 -1.510609 2.341892 0.762030 11 6 0 -1.948311 -0.259223 1.285712 12 6 0 1.032170 -0.334866 1.438474 13 8 0 -2.701865 -1.202149 1.323314 14 8 0 1.715697 0.262351 2.232671 15 8 0 -1.739001 0.547010 2.381408 16 8 0 0.766627 -1.681004 1.568007 17 6 0 -2.448519 0.192348 3.599293 18 1 0 -2.382776 -0.885851 3.780166 19 1 0 -1.916020 0.770426 4.362295 20 1 0 -3.491529 0.506076 3.498790 21 6 0 1.310366 -2.348595 2.737822 22 1 0 2.399319 -2.400109 2.646603 23 1 0 1.021329 -1.809012 3.645223 24 1 0 0.844885 -3.338864 2.682827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557962 0.000000 3 C 2.194045 1.550852 0.000000 4 C 1.551677 2.192624 1.543360 0.000000 5 H 1.114045 2.223326 2.941427 2.240812 0.000000 6 H 2.225181 1.112005 2.246219 2.959900 2.380500 7 H 2.973390 2.237699 1.095126 2.242204 3.430855 8 H 2.978708 2.237071 1.101584 2.237208 3.893412 9 H 2.237492 2.983020 2.241794 1.095262 2.446723 10 H 2.238675 2.961650 2.230625 1.099996 3.059409 11 C 1.507827 2.632028 3.375617 2.595822 2.124404 12 C 2.630231 1.507702 2.562601 3.334644 3.424958 13 O 2.436909 3.575755 4.503778 3.668543 2.581670 14 O 3.580224 2.457192 2.947306 3.914146 4.497478 15 O 2.375907 3.103519 3.463834 2.820395 3.296088 16 O 3.086923 2.342309 3.742918 4.238955 3.600537 17 C 3.730569 4.460939 4.891199 4.225710 4.516325 18 H 4.037400 4.678694 5.411758 4.858926 4.694501 19 H 4.363327 4.832894 5.080001 4.621163 5.283866 20 H 4.132122 5.134352 5.435546 4.495056 4.782048 21 C 4.441334 3.706718 4.966863 5.523816 5.000817 22 H 5.107337 4.088626 5.253737 6.066322 5.658423 23 H 4.636744 4.047134 5.102470 5.566073 5.361718 24 H 4.842429 4.331940 5.726476 6.111719 5.218460 6 7 8 9 10 6 H 0.000000 7 H 2.456570 0.000000 8 H 3.052231 1.775879 0.000000 9 H 3.471846 2.479753 3.037615 0.000000 10 H 3.894904 3.038114 2.448356 1.777986 0.000000 11 C 3.399987 4.325911 3.832739 3.356488 2.689168 12 C 2.138135 3.341135 2.633800 4.302369 3.753443 13 O 4.125453 5.389244 5.021026 4.258136 3.780788 14 O 3.131393 3.695227 2.538790 4.932172 4.110515 15 O 4.109447 4.537836 3.519331 3.755527 2.428199 16 O 2.581281 4.469089 3.979126 5.137556 4.692451 17 C 5.423036 5.974676 4.824479 5.094793 3.681070 18 H 5.513434 6.481597 5.423664 5.737466 4.504236 19 H 5.864067 6.169350 4.770686 5.558689 3.949148 20 H 6.077969 6.480863 5.449350 5.196038 3.845012 21 C 3.958649 5.713261 4.971615 6.488055 5.819135 22 H 4.185413 5.858761 5.182185 7.012203 6.428509 23 H 4.552224 5.968051 4.923065 6.603966 5.652744 24 H 4.454579 6.463084 5.866281 7.013340 6.442733 11 12 13 14 15 11 C 0.000000 12 C 2.985352 0.000000 13 O 1.207628 3.835161 0.000000 14 O 3.820174 1.206079 4.741998 0.000000 15 O 1.376362 3.057158 2.259696 3.469596 0.000000 16 O 3.077668 1.378180 3.509931 2.262551 3.450194 17 C 2.409726 4.130653 2.681209 4.383293 1.453425 18 H 2.608395 4.177196 2.497596 4.528863 2.103345 19 H 3.244469 4.296769 3.707291 4.240615 2.001291 20 H 2.804446 5.041422 2.876507 5.364482 2.078839 21 C 4.134377 2.412635 4.406038 2.690076 4.220213 22 H 5.033617 2.755704 5.404469 2.779815 5.087389 23 H 4.097303 2.653859 4.429640 2.601537 3.842849 24 H 4.386122 3.256915 4.358127 3.732252 4.676252 16 17 18 19 20 16 O 0.000000 17 C 4.239426 0.000000 18 H 3.929969 1.095239 0.000000 19 H 4.584119 1.095401 1.816587 0.000000 20 H 5.161699 1.093799 1.801656 1.815971 0.000000 21 C 1.452514 4.618197 4.106751 4.772502 5.637944 22 H 2.084745 5.579425 5.142604 5.622992 6.623762 23 H 2.096684 4.005920 3.529641 3.974382 5.074146 24 H 1.999362 4.914863 4.199908 5.227760 5.852679 21 22 23 24 21 C 0.000000 22 H 1.093980 0.000000 23 H 1.094563 1.801525 0.000000 24 H 1.095595 1.816270 1.815980 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030238 0.820180 0.852189 2 6 0 -0.356468 1.440937 0.507291 3 6 0 0.336543 2.438196 -0.457255 4 6 0 1.708341 1.810759 -0.130985 5 1 0 1.304188 0.997168 1.917422 6 1 0 -0.826351 1.920829 1.393558 7 1 0 0.224185 3.490836 -0.176852 8 1 0 0.024658 2.332989 -1.508515 9 1 0 2.432245 2.486215 0.337333 10 1 0 2.196067 1.327514 -0.990397 11 6 0 1.246984 -0.645308 0.571283 12 6 0 -1.383506 0.561972 -0.160376 13 8 0 1.444559 -1.523303 1.376550 14 8 0 -1.845401 0.632246 -1.272284 15 8 0 1.232874 -0.891787 -0.782756 16 8 0 -1.813551 -0.376505 0.752696 17 6 0 1.439560 -2.268943 -1.198887 18 1 0 0.840466 -2.948570 -0.583467 19 1 0 1.104716 -2.255611 -2.241770 20 1 0 2.504407 -2.503198 -1.111586 21 6 0 -2.823363 -1.318015 0.301434 22 1 0 -3.767053 -0.785603 0.150507 23 1 0 -2.497372 -1.801621 -0.624808 24 1 0 -2.877968 -2.024826 1.136757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0530866 0.9039327 0.6472345 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4280929108 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000153 0.001228 -0.003149 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269817894753 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9935 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 -0.000018914 0.000003513 0.000041132 2 6 0.000011848 0.000005832 -0.000018529 3 6 -0.000017440 0.000019249 0.000005006 4 6 0.000011399 -0.000003903 -0.000010658 5 1 0.000006328 0.000000563 0.000004891 6 1 -0.000009842 -0.000008992 0.000003214 7 1 0.000004769 0.000007987 -0.000008007 8 1 0.000007459 0.000006103 -0.000001577 9 1 -0.000003590 0.000005630 0.000007977 10 1 -0.000007367 0.000010353 0.000005453 11 6 -0.000021561 -0.000084532 -0.000095525 12 6 -0.000057797 -0.000105072 0.000017662 13 8 0.000032882 0.000062225 0.000024536 14 8 0.000028932 0.000051232 0.000013088 15 8 0.000002668 -0.000007426 0.000038632 16 8 0.000024101 0.000042643 -0.000034122 17 6 0.000033466 0.000014895 -0.000056784 18 1 0.000002004 -0.000002062 0.000007912 19 1 -0.000004552 0.000008615 0.000018146 20 1 -0.000023285 -0.000002451 0.000009119 21 6 -0.000023376 -0.000002079 0.000019870 22 1 0.000016017 -0.000009181 -0.000007432 23 1 0.000005056 0.000003420 0.000007852 24 1 0.000000794 -0.000016563 0.000008145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105072 RMS 0.000028271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068340 RMS 0.000014821 Search for a local minimum. Step number 24 out of a maximum of 136 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 18 19 20 21 22 23 24 DE= -1.19D-06 DEPred=-1.18D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 2.2534D+00 2.5300D-01 Trust test= 1.01D+00 RLast= 8.43D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= -1 1 1 0 Eigenvalues --- 0.00017 0.00087 0.00170 0.00208 0.01282 Eigenvalues --- 0.01349 0.01939 0.02297 0.02359 0.03154 Eigenvalues --- 0.03649 0.03827 0.04037 0.04091 0.04781 Eigenvalues --- 0.04940 0.04971 0.05260 0.06028 0.06119 Eigenvalues --- 0.06250 0.06467 0.08280 0.08829 0.10383 Eigenvalues --- 0.10498 0.10889 0.11046 0.12070 0.15248 Eigenvalues --- 0.15655 0.15973 0.16035 0.16121 0.16262 Eigenvalues --- 0.18345 0.19292 0.22360 0.23018 0.25460 Eigenvalues --- 0.25799 0.25849 0.26222 0.27198 0.28249 Eigenvalues --- 0.28845 0.30553 0.31748 0.32175 0.32499 Eigenvalues --- 0.32534 0.32599 0.32669 0.35611 0.36732 Eigenvalues --- 0.37169 0.37231 0.37261 0.37322 0.37627 Eigenvalues --- 0.40175 0.42593 0.44469 0.55828 0.82395 Eigenvalues --- 0.86060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.07479628D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91839 0.10972 -0.02257 -0.31362 0.30807 Iteration 1 RMS(Cart)= 0.00580112 RMS(Int)= 0.00003759 Iteration 2 RMS(Cart)= 0.00003858 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94412 -0.00001 -0.00004 0.00002 -0.00002 2.94410 R2 2.93224 0.00001 -0.00005 0.00004 -0.00001 2.93224 R3 2.10524 -0.00001 0.00008 -0.00005 0.00003 2.10527 R4 2.84938 -0.00005 -0.00009 -0.00010 -0.00018 2.84920 R5 2.93068 0.00003 0.00011 0.00004 0.00014 2.93083 R6 2.10138 0.00000 -0.00005 0.00001 -0.00004 2.10134 R7 2.84914 0.00003 0.00004 0.00008 0.00012 2.84927 R8 2.91653 0.00000 -0.00003 0.00000 -0.00003 2.91649 R9 2.06949 0.00001 0.00005 0.00001 0.00006 2.06955 R10 2.08169 0.00000 -0.00006 0.00004 -0.00002 2.08167 R11 2.06975 0.00000 -0.00005 0.00001 -0.00004 2.06970 R12 2.07869 0.00001 0.00009 0.00000 0.00009 2.07878 R13 2.28209 -0.00007 -0.00004 -0.00005 -0.00009 2.28200 R14 2.60095 0.00002 0.00005 0.00007 0.00012 2.60107 R15 2.27916 0.00005 0.00003 0.00004 0.00007 2.27923 R16 2.60438 -0.00002 -0.00003 -0.00006 -0.00009 2.60429 R17 2.74658 -0.00003 0.00003 -0.00009 -0.00005 2.74652 R18 2.74485 0.00003 0.00000 0.00007 0.00007 2.74492 R19 2.06970 0.00000 -0.00008 0.00001 -0.00007 2.06963 R20 2.07001 0.00001 -0.00003 0.00005 0.00001 2.07002 R21 2.06698 0.00002 0.00006 0.00005 0.00011 2.06709 R22 2.06732 0.00002 0.00008 0.00003 0.00011 2.06743 R23 2.06842 0.00001 -0.00005 0.00002 -0.00003 2.06839 R24 2.07038 0.00001 0.00002 0.00002 0.00004 2.07041 A1 1.56514 0.00001 0.00004 0.00000 0.00004 1.56518 A2 1.94685 0.00000 -0.00011 0.00000 -0.00011 1.94674 A3 2.06458 -0.00001 -0.00011 0.00000 -0.00011 2.06446 A4 1.97901 0.00000 -0.00017 0.00007 -0.00010 1.97891 A5 2.02595 0.00000 0.00033 -0.00007 0.00025 2.02621 A6 1.87255 0.00000 0.00001 0.00000 0.00001 1.87256 A7 1.56696 0.00000 -0.00004 -0.00001 -0.00006 1.56690 A8 1.95155 0.00000 0.00014 -0.00011 0.00002 1.95157 A9 2.06243 0.00000 0.00007 -0.00010 -0.00003 2.06240 A10 1.98997 0.00000 0.00014 0.00006 0.00019 1.99016 A11 1.98653 0.00000 -0.00019 0.00008 -0.00011 1.98641 A12 1.89303 0.00000 -0.00009 0.00007 -0.00001 1.89302 A13 1.57508 0.00000 -0.00001 0.00001 0.00000 1.57508 A14 1.99654 0.00000 -0.00012 0.00006 -0.00005 1.99649 A15 1.98843 0.00000 0.00011 -0.00002 0.00009 1.98853 A16 2.01289 0.00000 -0.00008 0.00001 -0.00008 2.01281 A17 1.99827 0.00000 0.00017 -0.00005 0.00012 1.99839 A18 1.88294 0.00000 -0.00005 -0.00001 -0.00006 1.88288 A19 1.57584 0.00000 0.00000 0.00000 0.00000 1.57584 A20 1.99502 0.00000 0.00012 -0.00001 0.00011 1.99513 A21 1.99144 0.00000 -0.00011 0.00005 -0.00006 1.99139 A22 2.01213 0.00000 0.00011 -0.00001 0.00010 2.01223 A23 1.99055 0.00000 -0.00007 0.00003 -0.00004 1.99051 A24 1.88803 0.00000 -0.00004 -0.00005 -0.00009 1.88794 A25 2.22171 0.00005 0.00015 0.00014 0.00028 2.22200 A26 1.93463 -0.00004 -0.00011 -0.00009 -0.00020 1.93443 A27 2.12643 -0.00001 -0.00005 -0.00005 -0.00009 2.12633 A28 2.25903 -0.00005 -0.00017 -0.00012 -0.00029 2.25874 A29 1.89247 0.00002 0.00013 0.00003 0.00016 1.89263 A30 2.13054 0.00003 0.00002 0.00009 0.00011 2.13064 A31 2.03744 0.00001 -0.00011 0.00006 -0.00006 2.03738 A32 2.04036 0.00002 0.00006 0.00005 0.00011 2.04047 A33 1.92762 0.00000 -0.00090 0.00011 -0.00079 1.92683 A34 1.79013 0.00002 -0.00004 0.00005 0.00002 1.79015 A35 1.89496 0.00002 0.00089 0.00007 0.00096 1.89592 A36 1.95553 -0.00001 -0.00005 -0.00006 -0.00010 1.95542 A37 1.93347 -0.00001 0.00002 -0.00007 -0.00005 1.93342 A38 1.95647 -0.00001 0.00006 -0.00008 -0.00001 1.95646 A39 1.90404 -0.00001 0.00075 -0.00013 0.00062 1.90466 A40 1.92009 0.00001 -0.00077 0.00013 -0.00065 1.91944 A41 1.78846 0.00002 0.00004 0.00008 0.00012 1.78859 A42 1.93391 0.00000 0.00005 -0.00001 0.00004 1.93395 A43 1.95645 -0.00001 0.00000 -0.00006 -0.00006 1.95639 A44 1.95519 0.00000 -0.00006 0.00000 -0.00006 1.95513 D1 -0.01283 0.00000 -0.00052 -0.00012 -0.00064 -0.01347 D2 -2.03574 0.00000 -0.00067 -0.00016 -0.00083 -2.03657 D3 2.03153 0.00000 -0.00075 -0.00007 -0.00081 2.03072 D4 1.99645 0.00000 -0.00070 -0.00005 -0.00075 1.99570 D5 -0.02646 0.00000 -0.00086 -0.00008 -0.00094 -0.02740 D6 -2.24237 0.00000 -0.00093 0.00001 -0.00092 -2.24329 D7 -2.10285 0.00000 -0.00089 -0.00004 -0.00093 -2.10378 D8 2.15743 0.00000 -0.00105 -0.00008 -0.00113 2.15630 D9 -0.05849 0.00000 -0.00112 0.00002 -0.00111 -0.05959 D10 0.01289 0.00000 0.00052 0.00012 0.00065 0.01354 D11 2.07409 0.00000 0.00067 0.00011 0.00078 2.07487 D12 -2.02323 0.00000 0.00062 0.00008 0.00070 -2.02253 D13 -1.96690 0.00000 0.00065 0.00011 0.00077 -1.96614 D14 0.09429 0.00000 0.00081 0.00010 0.00090 0.09520 D15 2.28016 0.00000 0.00076 0.00006 0.00082 2.28098 D16 2.13631 0.00000 0.00051 0.00010 0.00062 2.13693 D17 -2.08568 0.00000 0.00066 0.00009 0.00075 -2.08492 D18 0.10018 0.00000 0.00061 0.00006 0.00067 0.10086 D19 -2.00666 0.00000 0.00140 0.00021 0.00161 -2.00504 D20 1.16583 0.00001 0.00173 0.00027 0.00201 1.16783 D21 2.44655 0.00000 0.00120 0.00026 0.00145 2.44801 D22 -0.66415 0.00000 0.00153 0.00032 0.00185 -0.66230 D23 0.21309 0.00000 0.00117 0.00021 0.00138 0.21447 D24 -2.89762 0.00000 0.00150 0.00028 0.00177 -2.89584 D25 0.01290 0.00000 0.00052 0.00012 0.00064 0.01355 D26 -2.04913 0.00000 0.00065 0.00010 0.00075 -2.04838 D27 2.05658 0.00000 0.00073 0.00007 0.00080 2.05739 D28 2.00082 0.00000 0.00068 0.00000 0.00068 2.00150 D29 -0.06121 0.00000 0.00081 -0.00002 0.00078 -0.06043 D30 -2.23868 0.00000 0.00089 -0.00005 0.00084 -2.23784 D31 -2.09812 0.00000 0.00051 0.00022 0.00073 -2.09739 D32 2.12304 0.00000 0.00064 0.00019 0.00083 2.12387 D33 -0.05444 0.00000 0.00072 0.00017 0.00089 -0.05355 D34 -1.97589 0.00000 -0.00007 0.00047 0.00040 -1.97548 D35 1.21734 0.00000 0.00039 0.00043 0.00081 1.21815 D36 -0.17133 -0.00001 -0.00021 0.00045 0.00024 -0.17109 D37 3.02189 0.00000 0.00025 0.00041 0.00065 3.02255 D38 2.06367 0.00000 -0.00025 0.00065 0.00040 2.06408 D39 -1.02629 0.00001 0.00021 0.00060 0.00081 -1.02547 D40 -0.01295 0.00000 -0.00052 -0.00013 -0.00065 -0.01360 D41 -2.05907 0.00000 -0.00069 -0.00011 -0.00079 -2.05986 D42 2.02397 0.00000 -0.00065 -0.00006 -0.00072 2.02325 D43 2.03467 0.00000 -0.00069 -0.00005 -0.00073 2.03394 D44 -0.01145 0.00000 -0.00085 -0.00003 -0.00088 -0.01233 D45 -2.21160 0.00000 -0.00082 0.00002 -0.00080 -2.21240 D46 -2.04790 0.00000 -0.00068 -0.00010 -0.00078 -2.04868 D47 2.18917 0.00000 -0.00085 -0.00008 -0.00092 2.18824 D48 -0.01098 0.00000 -0.00081 -0.00004 -0.00085 -0.01183 D49 3.13483 0.00000 0.00060 -0.00013 0.00047 3.13530 D50 0.02216 0.00000 0.00090 -0.00007 0.00083 0.02299 D51 3.13159 -0.00001 0.00043 -0.00010 0.00033 3.13192 D52 0.03705 0.00000 0.00085 -0.00013 0.00072 0.03777 D53 0.78289 0.00001 0.01493 -0.00044 0.01450 0.79739 D54 2.86977 0.00001 0.01445 -0.00043 0.01402 2.88379 D55 -1.34025 0.00001 0.01490 -0.00046 0.01444 -1.32581 D56 -1.20472 -0.00001 0.01253 -0.00176 0.01077 -1.19395 D57 0.92009 -0.00001 0.01257 -0.00178 0.01080 0.93089 D58 3.00217 0.00000 0.01217 -0.00167 0.01050 3.01267 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.026958 0.001800 NO RMS Displacement 0.005802 0.001200 NO Predicted change in Energy=-1.046169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159545 0.233769 0.099283 2 6 0 0.395148 0.155205 0.162313 3 6 0 0.474397 1.692694 -0.025370 4 6 0 -1.066254 1.773668 -0.067141 5 1 0 -1.559101 -0.284967 -0.802049 6 1 0 0.814304 -0.426863 -0.687398 7 1 0 0.985212 2.010868 -0.940358 8 1 0 0.936899 2.223107 0.822105 9 1 0 -1.489701 2.152497 -1.003480 10 1 0 -1.507929 2.342850 0.764156 11 6 0 -1.948481 -0.258387 1.286133 12 6 0 1.031841 -0.336008 1.437733 13 8 0 -2.701840 -1.201389 1.324175 14 8 0 1.716202 0.261050 2.231387 15 8 0 -1.739422 0.548388 2.381557 16 8 0 0.765862 -1.681995 1.567441 17 6 0 -2.448171 0.193416 3.599766 18 1 0 -2.368511 -0.882537 3.788036 19 1 0 -1.925388 0.783556 4.360258 20 1 0 -3.495090 0.492477 3.494678 21 6 0 1.309373 -2.349775 2.737300 22 1 0 2.399240 -2.392233 2.651858 23 1 0 1.011037 -1.815804 3.644990 24 1 0 0.852232 -3.343594 2.676332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557952 0.000000 3 C 2.194030 1.550928 0.000000 4 C 1.551673 2.192662 1.543342 0.000000 5 H 1.114061 2.223249 2.941001 2.240752 0.000000 6 H 2.225170 1.111982 2.246406 2.960330 2.380405 7 H 2.973031 2.237754 1.095157 2.242161 3.429798 8 H 2.979097 2.237194 1.101572 2.237270 3.893370 9 H 2.237545 2.983439 2.241830 1.095240 2.446758 10 H 2.238671 2.961369 2.230621 1.100045 3.059581 11 C 1.507730 2.631849 3.375958 2.595943 2.124342 12 C 2.630259 1.507768 2.562625 3.334273 3.425231 13 O 2.436948 3.575138 4.503940 3.669042 2.581959 14 O 3.580018 2.457123 2.946971 3.913222 4.497497 15 O 2.375714 3.104195 3.464640 2.819679 3.295807 16 O 3.087527 2.342459 3.743063 4.239116 3.601613 17 C 3.730357 4.461167 4.891917 4.225292 4.516113 18 H 4.039138 4.675531 5.408882 4.859391 4.699055 19 H 4.364022 4.837608 5.081263 4.617390 5.284442 20 H 4.129214 5.133455 5.439493 4.497471 4.776436 21 C 4.441777 3.706924 4.966999 5.523700 5.001855 22 H 5.106513 4.087011 5.249686 6.062783 5.660257 23 H 4.635106 4.048857 5.105790 5.565911 5.359592 24 H 4.846231 4.332530 5.727666 6.115031 5.221960 6 7 8 9 10 6 H 0.000000 7 H 2.456772 0.000000 8 H 3.052208 1.775854 0.000000 9 H 3.472959 2.479766 3.037456 0.000000 10 H 3.895007 3.038310 2.448445 1.777949 0.000000 11 C 3.399439 4.325891 3.833870 3.356363 2.689420 12 C 2.138167 3.341454 2.633835 4.302366 3.752388 13 O 4.124268 5.388976 5.021920 4.258616 3.781623 14 O 3.131446 3.695426 2.538318 4.931507 4.108732 15 O 4.109880 4.538457 3.521260 3.754198 2.426864 16 O 2.581085 4.469273 3.979271 5.138144 4.691989 17 C 5.422939 5.975281 4.826360 5.093775 3.680327 18 H 5.510668 6.478963 5.419180 5.739544 4.504173 19 H 5.869400 6.170447 4.773209 5.552793 3.941779 20 H 6.075016 6.484455 5.457129 5.197179 3.850771 21 C 3.958691 5.713619 4.971716 6.488351 5.818179 22 H 4.186327 5.855834 5.175693 7.009988 6.422647 23 H 4.553839 5.972395 4.928183 6.603740 5.651442 24 H 4.452353 6.462847 5.868006 7.016601 6.446892 11 12 13 14 15 11 C 0.000000 12 C 2.985184 0.000000 13 O 1.207581 3.834339 0.000000 14 O 3.820108 1.206117 4.741399 0.000000 15 O 1.376425 3.058244 2.259652 3.470800 0.000000 16 O 3.077896 1.378132 3.509290 2.262608 3.451643 17 C 2.409712 4.131000 2.681072 4.383953 1.453397 18 H 2.612567 4.169533 2.506668 4.518388 2.102732 19 H 3.245986 4.305784 3.709540 4.250445 2.001286 20 H 2.798833 5.040884 2.865225 5.367218 2.079551 21 C 4.134416 2.412707 4.405172 2.690328 4.221498 22 H 5.032015 2.751716 5.403876 2.771867 5.084175 23 H 4.092493 2.657483 4.421442 2.609378 3.840663 24 H 4.392624 3.257601 4.364494 3.733347 4.685199 16 17 18 19 20 16 O 0.000000 17 C 4.239990 0.000000 18 H 3.923578 1.095202 0.000000 19 H 4.595823 1.095407 1.816498 0.000000 20 H 5.157352 1.093856 1.801639 1.816018 0.000000 21 C 1.452551 4.618528 4.096786 4.787006 5.633372 22 H 2.085264 5.575079 5.128502 5.630868 6.616270 23 H 2.096242 4.000641 3.508959 3.986336 5.065169 24 H 1.999503 4.925021 4.203079 5.252061 5.855284 21 22 23 24 21 C 0.000000 22 H 1.094036 0.000000 23 H 1.094546 1.801579 0.000000 24 H 1.095615 1.816293 1.815946 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029985 0.820616 0.852096 2 6 0 -0.357191 1.440606 0.507756 3 6 0 0.335083 2.438791 -0.456486 4 6 0 1.707188 1.811418 -0.131467 5 1 0 1.304267 0.998021 1.917193 6 1 0 -0.827320 1.919597 1.394350 7 1 0 0.222701 3.491203 -0.175120 8 1 0 0.022570 2.334483 -1.507637 9 1 0 2.431531 2.486798 0.336230 10 1 0 2.194198 1.328290 -0.991412 11 6 0 1.247075 -0.644792 0.571561 12 6 0 -1.383712 0.561265 -0.160359 13 8 0 1.443924 -1.522893 1.376820 14 8 0 -1.845334 0.631939 -1.272397 15 8 0 1.234762 -0.891068 -0.782596 16 8 0 -1.813858 -0.377476 0.752322 17 6 0 1.441373 -2.268257 -1.198558 18 1 0 0.829594 -2.945699 -0.593360 19 1 0 1.121974 -2.251290 -2.246228 20 1 0 2.503561 -2.508608 -1.096043 21 6 0 -2.822879 -1.319590 0.300436 22 1 0 -3.764244 -0.786286 0.138160 23 1 0 -2.490618 -1.810667 -0.619606 24 1 0 -2.885695 -2.020207 1.140413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0530361 0.9039098 0.6471745 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4215872536 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000230 -0.000214 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269818013122 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9935 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 0.000002208 -0.000003750 -0.000000172 2 6 0.000017927 0.000016759 -0.000001359 3 6 -0.000005354 -0.000013815 -0.000007233 4 6 0.000004016 0.000003362 0.000007906 5 1 0.000004031 0.000002998 0.000003723 6 1 -0.000002545 0.000000119 -0.000002318 7 1 0.000000125 -0.000000730 0.000002349 8 1 0.000002194 -0.000000179 0.000004949 9 1 -0.000002680 0.000001807 -0.000001414 10 1 -0.000000696 0.000000331 -0.000003877 11 6 -0.000043790 -0.000027873 -0.000024621 12 6 -0.000004093 -0.000034935 0.000030034 13 8 0.000013126 0.000018947 0.000022856 14 8 -0.000010354 0.000000961 -0.000008417 15 8 0.000026343 0.000007389 0.000063813 16 8 0.000005382 0.000003537 -0.000028427 17 6 -0.000003241 -0.000016079 -0.000064271 18 1 -0.000007027 0.000006699 0.000002729 19 1 0.000009616 0.000013861 -0.000012344 20 1 -0.000006296 -0.000011115 0.000012242 21 6 -0.000001840 0.000028049 0.000018324 22 1 -0.000001738 -0.000004445 -0.000002619 23 1 0.000011650 -0.000000785 -0.000000377 24 1 -0.000006963 0.000008884 -0.000011476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064271 RMS 0.000016768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049405 RMS 0.000010875 Search for a local minimum. Step number 25 out of a maximum of 136 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 16 17 18 19 20 21 22 23 24 25 DE= -1.18D-07 DEPred=-1.05D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.17D-02 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00018 0.00097 0.00164 0.00216 0.01030 Eigenvalues --- 0.01361 0.01941 0.02298 0.02359 0.03154 Eigenvalues --- 0.03654 0.03867 0.04087 0.04131 0.04778 Eigenvalues --- 0.04936 0.04973 0.05261 0.05997 0.06152 Eigenvalues --- 0.06275 0.06506 0.08278 0.08794 0.10384 Eigenvalues --- 0.10499 0.10856 0.11031 0.12126 0.15250 Eigenvalues --- 0.15684 0.15980 0.16101 0.16204 0.16532 Eigenvalues --- 0.18098 0.19279 0.20755 0.23295 0.25416 Eigenvalues --- 0.25705 0.25848 0.27126 0.27366 0.28278 Eigenvalues --- 0.30187 0.30535 0.31753 0.32211 0.32493 Eigenvalues --- 0.32533 0.32600 0.32676 0.35623 0.36832 Eigenvalues --- 0.37168 0.37226 0.37259 0.37294 0.37762 Eigenvalues --- 0.40507 0.42164 0.44933 0.55653 0.82805 Eigenvalues --- 0.85035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.84611301D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99291 0.27751 -0.37332 0.14478 -0.04188 Iteration 1 RMS(Cart)= 0.00271359 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94410 0.00000 0.00002 0.00000 0.00002 2.94412 R2 2.93224 0.00000 -0.00003 0.00003 0.00001 2.93224 R3 2.10527 -0.00001 0.00001 -0.00002 -0.00001 2.10526 R4 2.84920 0.00001 0.00000 0.00000 0.00000 2.84919 R5 2.93083 -0.00001 0.00001 -0.00001 0.00000 2.93083 R6 2.10134 0.00000 -0.00001 -0.00002 -0.00003 2.10132 R7 2.84927 -0.00001 0.00004 -0.00001 0.00003 2.84930 R8 2.91649 0.00000 -0.00001 -0.00001 -0.00002 2.91647 R9 2.06955 0.00000 0.00001 0.00000 0.00001 2.06956 R10 2.08167 0.00000 -0.00001 0.00001 0.00000 2.08167 R11 2.06970 0.00000 -0.00001 0.00000 -0.00001 2.06970 R12 2.07878 0.00000 0.00003 0.00000 0.00003 2.07881 R13 2.28200 -0.00002 -0.00001 -0.00003 -0.00004 2.28196 R14 2.60107 0.00001 0.00001 0.00006 0.00007 2.60114 R15 2.27923 -0.00001 0.00000 0.00002 0.00002 2.27925 R16 2.60429 -0.00004 -0.00006 -0.00004 -0.00010 2.60419 R17 2.74652 -0.00005 -0.00008 -0.00003 -0.00011 2.74642 R18 2.74492 -0.00001 -0.00005 0.00007 0.00002 2.74494 R19 2.06963 -0.00001 0.00003 0.00001 0.00004 2.06967 R20 2.07002 0.00000 -0.00003 0.00005 0.00002 2.07004 R21 2.06709 0.00000 -0.00001 0.00002 0.00000 2.06709 R22 2.06743 0.00000 -0.00002 0.00001 -0.00001 2.06742 R23 2.06839 0.00000 0.00001 0.00001 0.00002 2.06842 R24 2.07041 0.00000 -0.00001 0.00002 0.00001 2.07042 A1 1.56518 0.00000 0.00001 -0.00002 0.00000 1.56518 A2 1.94674 0.00000 -0.00001 -0.00005 -0.00006 1.94667 A3 2.06446 0.00000 -0.00006 0.00005 -0.00001 2.06446 A4 1.97891 0.00000 -0.00007 0.00003 -0.00004 1.97888 A5 2.02621 0.00000 0.00012 -0.00004 0.00007 2.02628 A6 1.87256 0.00000 0.00001 0.00002 0.00003 1.87259 A7 1.56690 0.00000 -0.00002 0.00001 -0.00001 1.56689 A8 1.95157 0.00000 0.00006 -0.00006 0.00000 1.95157 A9 2.06240 0.00000 -0.00002 -0.00003 -0.00005 2.06235 A10 1.99016 0.00000 0.00004 0.00004 0.00008 1.99024 A11 1.98641 0.00000 -0.00008 0.00003 -0.00005 1.98637 A12 1.89302 0.00000 0.00002 0.00001 0.00003 1.89305 A13 1.57508 0.00000 0.00001 0.00000 0.00001 1.57509 A14 1.99649 0.00000 -0.00004 0.00002 -0.00002 1.99646 A15 1.98853 0.00000 0.00002 -0.00002 0.00000 1.98853 A16 2.01281 0.00000 -0.00002 0.00000 -0.00002 2.01279 A17 1.99839 0.00000 0.00006 -0.00001 0.00005 1.99844 A18 1.88288 0.00000 -0.00002 0.00000 -0.00002 1.88286 A19 1.57584 0.00000 0.00000 0.00000 0.00000 1.57584 A20 1.99513 0.00000 0.00005 -0.00001 0.00004 1.99517 A21 1.99139 0.00000 -0.00005 0.00004 -0.00001 1.99137 A22 2.01223 0.00000 0.00006 -0.00002 0.00004 2.01227 A23 1.99051 0.00000 -0.00003 0.00003 0.00000 1.99051 A24 1.88794 0.00000 -0.00002 -0.00003 -0.00005 1.88789 A25 2.22200 0.00003 0.00011 0.00008 0.00020 2.22219 A26 1.93443 0.00000 -0.00010 -0.00001 -0.00011 1.93431 A27 2.12633 -0.00002 -0.00001 -0.00008 -0.00008 2.12625 A28 2.25874 -0.00001 -0.00001 -0.00012 -0.00013 2.25861 A29 1.89263 0.00000 0.00002 0.00005 0.00007 1.89270 A30 2.13064 0.00001 -0.00001 0.00007 0.00007 2.13071 A31 2.03738 -0.00005 -0.00003 0.00000 -0.00003 2.03735 A32 2.04047 -0.00004 -0.00006 -0.00002 -0.00007 2.04039 A33 1.92683 0.00001 0.00033 0.00011 0.00045 1.92728 A34 1.79015 -0.00004 0.00000 -0.00005 -0.00005 1.79010 A35 1.89592 0.00003 -0.00036 0.00010 -0.00026 1.89566 A36 1.95542 0.00001 0.00000 -0.00001 0.00000 1.95542 A37 1.93342 -0.00001 0.00005 -0.00010 -0.00005 1.93337 A38 1.95646 0.00000 -0.00004 -0.00004 -0.00008 1.95638 A39 1.90466 0.00000 -0.00032 -0.00005 -0.00037 1.90428 A40 1.91944 0.00001 0.00032 0.00013 0.00045 1.91990 A41 1.78859 -0.00003 -0.00004 -0.00004 -0.00008 1.78850 A42 1.93395 0.00000 0.00003 -0.00003 0.00000 1.93395 A43 1.95639 0.00000 -0.00003 -0.00002 -0.00006 1.95633 A44 1.95513 0.00001 0.00004 0.00002 0.00006 1.95519 D1 -0.01347 0.00000 -0.00010 -0.00008 -0.00018 -0.01365 D2 -2.03657 0.00000 -0.00014 -0.00011 -0.00026 -2.03683 D3 2.03072 0.00000 -0.00021 -0.00004 -0.00025 2.03046 D4 1.99570 0.00000 -0.00018 -0.00005 -0.00023 1.99547 D5 -0.02740 0.00000 -0.00022 -0.00009 -0.00031 -0.02771 D6 -2.24329 0.00000 -0.00029 -0.00002 -0.00031 -2.24360 D7 -2.10378 0.00000 -0.00023 -0.00003 -0.00026 -2.10404 D8 2.15630 0.00000 -0.00027 -0.00007 -0.00034 2.15596 D9 -0.05959 0.00000 -0.00034 0.00001 -0.00033 -0.05993 D10 0.01354 0.00000 0.00010 0.00008 0.00018 0.01372 D11 2.07487 0.00000 0.00018 0.00005 0.00023 2.07510 D12 -2.02253 0.00000 0.00015 0.00004 0.00018 -2.02235 D13 -1.96614 0.00000 0.00012 0.00013 0.00026 -1.96588 D14 0.09520 0.00000 0.00020 0.00011 0.00031 0.09551 D15 2.28098 0.00000 0.00017 0.00010 0.00026 2.28124 D16 2.13693 0.00000 0.00008 0.00011 0.00019 2.13711 D17 -2.08492 0.00000 0.00015 0.00009 0.00024 -2.08469 D18 0.10086 0.00000 0.00012 0.00007 0.00019 0.10105 D19 -2.00504 0.00000 0.00054 0.00018 0.00072 -2.00432 D20 1.16783 0.00000 0.00039 0.00019 0.00059 1.16842 D21 2.44801 0.00000 0.00048 0.00020 0.00068 2.44869 D22 -0.66230 0.00000 0.00034 0.00021 0.00055 -0.66175 D23 0.21447 0.00000 0.00048 0.00017 0.00065 0.21512 D24 -2.89584 0.00000 0.00034 0.00018 0.00052 -2.89532 D25 0.01355 0.00000 0.00010 0.00008 0.00018 0.01372 D26 -2.04838 0.00000 0.00013 0.00007 0.00020 -2.04818 D27 2.05739 0.00000 0.00017 0.00007 0.00024 2.05763 D28 2.00150 0.00000 0.00017 0.00002 0.00019 2.00169 D29 -0.06043 0.00000 0.00019 0.00002 0.00021 -0.06022 D30 -2.23784 0.00000 0.00024 0.00001 0.00025 -2.23759 D31 -2.09739 0.00000 0.00016 0.00010 0.00025 -2.09713 D32 2.12387 0.00000 0.00018 0.00009 0.00027 2.12415 D33 -0.05355 0.00000 0.00023 0.00009 0.00031 -0.05323 D34 -1.97548 0.00000 0.00079 -0.00037 0.00042 -1.97506 D35 1.21815 0.00000 0.00067 -0.00032 0.00035 1.21850 D36 -0.17109 0.00000 0.00070 -0.00035 0.00035 -0.17075 D37 3.02255 0.00000 0.00058 -0.00030 0.00028 3.02282 D38 2.06408 0.00000 0.00070 -0.00027 0.00043 2.06451 D39 -1.02547 0.00000 0.00058 -0.00022 0.00037 -1.02511 D40 -0.01360 0.00000 -0.00010 -0.00008 -0.00018 -0.01378 D41 -2.05986 0.00000 -0.00017 -0.00006 -0.00023 -2.06009 D42 2.02325 0.00000 -0.00017 -0.00003 -0.00019 2.02306 D43 2.03394 0.00000 -0.00015 -0.00005 -0.00020 2.03373 D44 -0.01233 0.00000 -0.00022 -0.00004 -0.00026 -0.01258 D45 -2.21240 0.00000 -0.00022 0.00000 -0.00022 -2.21262 D46 -2.04868 0.00000 -0.00014 -0.00006 -0.00020 -2.04888 D47 2.18824 0.00000 -0.00021 -0.00004 -0.00025 2.18799 D48 -0.01183 0.00000 -0.00021 -0.00001 -0.00022 -0.01205 D49 3.13530 0.00000 -0.00002 -0.00048 -0.00050 3.13480 D50 0.02299 -0.00001 -0.00016 -0.00047 -0.00063 0.02236 D51 3.13192 0.00000 -0.00014 -0.00027 -0.00041 3.13150 D52 0.03777 0.00000 -0.00025 -0.00022 -0.00047 0.03730 D53 0.79739 0.00001 -0.00582 0.00000 -0.00583 0.79157 D54 2.88379 0.00001 -0.00566 0.00002 -0.00565 2.87814 D55 -1.32581 0.00000 -0.00587 -0.00002 -0.00588 -1.33170 D56 -1.19395 -0.00002 -0.00533 -0.00166 -0.00699 -1.20094 D57 0.93089 -0.00001 -0.00529 -0.00165 -0.00694 0.92395 D58 3.01267 -0.00001 -0.00512 -0.00159 -0.00671 3.00596 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013691 0.001800 NO RMS Displacement 0.002714 0.001200 NO Predicted change in Energy=-7.127147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159429 0.233568 0.099278 2 6 0 0.395283 0.155294 0.162472 3 6 0 0.474246 1.692795 -0.025222 4 6 0 -1.066409 1.773515 -0.066883 5 1 0 -1.558710 -0.285064 -0.802230 6 1 0 0.814628 -0.426768 -0.687132 7 1 0 0.984926 2.011032 -0.940272 8 1 0 0.936774 2.223293 0.822189 9 1 0 -1.490013 2.152480 -1.003091 10 1 0 -1.508133 2.342473 0.764561 11 6 0 -1.948396 -0.259036 1.285919 12 6 0 1.031875 -0.335704 1.438042 13 8 0 -2.701074 -1.202550 1.324054 14 8 0 1.715692 0.261782 2.231863 15 8 0 -1.740103 0.548056 2.381302 16 8 0 0.766546 -1.681772 1.567681 17 6 0 -2.449406 0.193168 3.599146 18 1 0 -2.374841 -0.883605 3.784917 19 1 0 -1.923312 0.779038 4.360672 20 1 0 -3.494951 0.497508 3.495534 21 6 0 1.310593 -2.349308 2.737440 22 1 0 2.399908 -2.397389 2.648070 23 1 0 1.018282 -1.811815 3.645028 24 1 0 0.848341 -3.340998 2.680368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557963 0.000000 3 C 2.194023 1.550927 0.000000 4 C 1.551676 2.192667 1.543330 0.000000 5 H 1.114057 2.223208 2.940847 2.240724 0.000000 6 H 2.225171 1.111968 2.246449 2.960449 2.380350 7 H 2.972928 2.237742 1.095164 2.242141 3.429461 8 H 2.979206 2.237199 1.101574 2.237295 3.893331 9 H 2.237572 2.983560 2.241841 1.095236 2.446770 10 H 2.238677 2.961293 2.230620 1.100060 3.059631 11 C 1.507729 2.631850 3.376083 2.596005 2.124359 12 C 2.630242 1.507783 2.562597 3.334127 3.425276 13 O 2.437044 3.574975 4.504024 3.669306 2.582220 14 O 3.579809 2.457071 2.946765 3.912756 4.497385 15 O 2.375651 3.104407 3.464842 2.819437 3.295735 16 O 3.087736 2.342490 3.743058 4.239167 3.601957 17 C 3.730248 4.461437 4.892103 4.224920 4.515989 18 H 4.038469 4.677072 5.410388 4.858872 4.697471 19 H 4.363546 4.836302 5.081270 4.618063 5.284014 20 H 4.130240 5.134232 5.438655 4.496313 4.778308 21 C 4.442089 3.706924 4.966929 5.523771 5.002327 22 H 5.107559 4.088143 5.252074 6.064880 5.660137 23 H 4.636632 4.047943 5.103823 5.565861 5.361899 24 H 4.844656 4.332335 5.727063 6.113257 5.221218 6 7 8 9 10 6 H 0.000000 7 H 2.456818 0.000000 8 H 3.052178 1.775850 0.000000 9 H 3.473287 2.479774 3.037426 0.000000 10 H 3.895039 3.038363 2.448488 1.777925 0.000000 11 C 3.399319 4.325912 3.834215 3.356351 2.689516 12 C 2.138189 3.341520 2.633778 4.302338 3.752046 13 O 4.123939 5.388960 5.022171 4.258932 3.781975 14 O 3.131541 3.695448 2.537995 4.931148 4.107956 15 O 4.110014 4.538605 3.521778 3.753776 2.426436 16 O 2.580994 4.469264 3.979229 5.138328 4.691877 17 C 5.423137 5.975415 4.826915 5.093125 3.679725 18 H 5.511863 6.480306 5.421933 5.738096 4.503478 19 H 5.867760 6.170548 4.773554 5.553741 3.943186 20 H 6.076303 6.483551 5.455758 5.195801 3.848319 21 C 3.958514 5.713510 4.971580 6.488534 5.818099 22 H 4.185694 5.857692 5.179315 7.011689 6.425472 23 H 4.552740 5.969946 4.925156 6.603953 5.651369 24 H 4.453530 6.463120 5.867025 7.015275 6.444000 11 12 13 14 15 11 C 0.000000 12 C 2.985136 0.000000 13 O 1.207559 3.833970 0.000000 14 O 3.819896 1.206129 4.740908 0.000000 15 O 1.376462 3.058534 2.259615 3.470851 0.000000 16 O 3.078064 1.378079 3.509046 2.262612 3.452159 17 C 2.409671 4.131512 2.680934 4.384315 1.453341 18 H 2.610925 4.172976 2.502798 4.522870 2.103017 19 H 3.245355 4.303201 3.708457 4.247556 2.001205 20 H 2.801177 5.041793 2.869802 5.366865 2.079318 21 C 4.134871 2.412617 4.405246 2.690261 4.222357 22 H 5.033464 2.754311 5.403766 2.777151 5.087879 23 H 4.096058 2.655160 4.426255 2.604462 3.843785 24 H 4.389159 3.257123 4.360149 3.732758 4.681264 16 17 18 19 20 16 O 0.000000 17 C 4.240825 0.000000 18 H 3.927024 1.095222 0.000000 19 H 4.592572 1.095418 1.816522 0.000000 20 H 5.160062 1.093857 1.801627 1.815977 0.000000 21 C 1.452559 4.619991 4.102185 4.783259 5.636694 22 H 2.084999 5.579551 5.136361 5.631423 6.621782 23 H 2.096581 4.005861 3.520573 3.984676 5.071942 24 H 1.999449 4.920327 4.200919 5.242154 5.853445 21 22 23 24 21 C 0.000000 22 H 1.094032 0.000000 23 H 1.094559 1.801586 0.000000 24 H 1.095620 1.816261 1.815998 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029258 0.821345 0.852204 2 6 0 -0.358419 1.440242 0.507869 3 6 0 0.333097 2.439094 -0.456224 4 6 0 1.705658 1.812636 -0.131423 5 1 0 1.303391 0.999092 1.917277 6 1 0 -0.829014 1.918670 1.394503 7 1 0 0.220001 3.491372 -0.174614 8 1 0 0.020549 2.334814 -1.507369 9 1 0 2.429657 2.488466 0.336146 10 1 0 2.192868 1.329845 -0.991464 11 6 0 1.247436 -0.643930 0.571823 12 6 0 -1.384116 0.560098 -0.160488 13 8 0 1.444322 -1.522044 1.377025 14 8 0 -1.845328 0.630447 -1.272730 15 8 0 1.235952 -0.890109 -0.782397 16 8 0 -1.813896 -0.378888 0.752035 17 6 0 1.444285 -2.266988 -1.198333 18 1 0 0.837669 -2.946060 -0.589737 19 1 0 1.119656 -2.251636 -2.244431 20 1 0 2.507711 -2.504008 -1.101022 21 6 0 -2.822492 -1.321348 0.299896 22 1 0 -3.765754 -0.789332 0.144578 23 1 0 -2.493452 -1.807253 -0.624056 24 1 0 -2.879924 -2.026109 1.136793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531030 0.9037801 0.6471372 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4176926436 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000060 -0.000400 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269818115725 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 0.9935 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 0.000000006 -0.000012937 -0.000004160 2 6 0.000006237 0.000011395 0.000006979 3 6 0.000003103 -0.000014383 -0.000012938 4 6 -0.000004015 0.000005338 0.000014726 5 1 -0.000000590 0.000001368 0.000002944 6 1 0.000000932 0.000001473 -0.000005282 7 1 -0.000000654 -0.000000984 0.000004019 8 1 -0.000001155 -0.000000045 0.000005760 9 1 -0.000001415 -0.000000776 -0.000004255 10 1 0.000002206 -0.000003440 -0.000005399 11 6 -0.000007792 0.000020006 -0.000010189 12 6 0.000004912 0.000006979 0.000007657 13 8 -0.000006197 -0.000008696 0.000001301 14 8 -0.000011646 -0.000006721 -0.000003493 15 8 0.000012019 -0.000010516 0.000022992 16 8 0.000015693 0.000001773 -0.000013925 17 6 -0.000003845 0.000003001 -0.000013524 18 1 0.000001109 0.000004593 -0.000002826 19 1 0.000001701 0.000008270 0.000002886 20 1 -0.000000477 -0.000009321 0.000001625 21 6 -0.000007327 -0.000001907 0.000011936 22 1 -0.000006809 0.000000376 -0.000006977 23 1 0.000007328 0.000002341 -0.000001039 24 1 -0.000003325 0.000002812 0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022992 RMS 0.000007657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013083 RMS 0.000004232 Search for a local minimum. Step number 26 out of a maximum of 136 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 17 18 19 20 21 22 23 24 25 26 DE= -1.03D-07 DEPred=-7.13D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.58D-02 DXMaxT set to 1.34D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00018 0.00093 0.00172 0.00213 0.00462 Eigenvalues --- 0.01403 0.01948 0.02299 0.02359 0.03158 Eigenvalues --- 0.03665 0.03944 0.04102 0.04131 0.04795 Eigenvalues --- 0.04940 0.04973 0.05269 0.06008 0.06213 Eigenvalues --- 0.06242 0.06494 0.08283 0.08906 0.10382 Eigenvalues --- 0.10618 0.10840 0.11012 0.12111 0.15262 Eigenvalues --- 0.15675 0.15818 0.16053 0.16170 0.16689 Eigenvalues --- 0.18681 0.19334 0.22406 0.23343 0.25232 Eigenvalues --- 0.25731 0.25916 0.27122 0.28279 0.28525 Eigenvalues --- 0.29932 0.30355 0.31742 0.32325 0.32497 Eigenvalues --- 0.32540 0.32601 0.32732 0.35782 0.36901 Eigenvalues --- 0.37182 0.37195 0.37255 0.37342 0.38013 Eigenvalues --- 0.40727 0.42098 0.45253 0.55679 0.83159 Eigenvalues --- 0.87099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.14514146D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58927 -0.40313 -0.11897 -0.10994 0.04277 Iteration 1 RMS(Cart)= 0.00112027 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94412 0.00000 0.00001 0.00004 0.00005 2.94417 R2 2.93224 0.00000 0.00000 0.00000 0.00000 2.93224 R3 2.10526 0.00000 0.00000 -0.00001 -0.00001 2.10525 R4 2.84919 0.00000 -0.00004 -0.00002 -0.00005 2.84914 R5 2.93083 -0.00001 0.00003 -0.00005 -0.00003 2.93080 R6 2.10132 0.00000 -0.00002 0.00000 -0.00002 2.10130 R7 2.84930 -0.00001 0.00005 -0.00002 0.00002 2.84932 R8 2.91647 0.00000 -0.00002 0.00000 -0.00002 2.91645 R9 2.06956 0.00000 0.00002 -0.00001 0.00001 2.06957 R10 2.08167 0.00000 0.00000 0.00002 0.00002 2.08169 R11 2.06970 0.00000 -0.00001 0.00001 0.00000 2.06969 R12 2.07881 -0.00001 0.00004 -0.00002 0.00002 2.07883 R13 2.28196 0.00001 -0.00005 0.00000 -0.00005 2.28191 R14 2.60114 0.00001 0.00008 0.00006 0.00014 2.60127 R15 2.27925 -0.00001 0.00002 -0.00001 0.00002 2.27927 R16 2.60419 -0.00001 -0.00008 -0.00004 -0.00013 2.60407 R17 2.74642 -0.00001 -0.00010 -0.00004 -0.00014 2.74628 R18 2.74494 0.00000 0.00000 0.00002 0.00003 2.74497 R19 2.06967 0.00000 0.00000 -0.00001 -0.00001 2.06966 R20 2.07004 0.00001 0.00001 0.00004 0.00005 2.07009 R21 2.06709 0.00000 0.00003 0.00000 0.00003 2.06712 R22 2.06742 -0.00001 0.00002 -0.00002 0.00000 2.06743 R23 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R24 2.07042 0.00000 0.00001 0.00000 0.00001 2.07044 A1 1.56518 0.00000 0.00001 -0.00002 -0.00001 1.56517 A2 1.94667 0.00000 -0.00005 0.00001 -0.00004 1.94663 A3 2.06446 0.00000 -0.00003 0.00003 0.00000 2.06446 A4 1.97888 0.00000 -0.00005 -0.00002 -0.00006 1.97881 A5 2.02628 0.00000 0.00008 -0.00002 0.00006 2.02634 A6 1.87259 0.00000 0.00003 0.00001 0.00004 1.87263 A7 1.56689 0.00000 -0.00002 0.00001 -0.00001 1.56687 A8 1.95157 0.00000 0.00001 0.00001 0.00002 1.95160 A9 2.06235 0.00000 -0.00004 -0.00005 -0.00008 2.06227 A10 1.99024 0.00000 0.00008 -0.00001 0.00007 1.99031 A11 1.98637 0.00000 -0.00006 -0.00001 -0.00006 1.98630 A12 1.89305 0.00000 0.00002 0.00004 0.00005 1.89310 A13 1.57509 0.00000 0.00001 0.00001 0.00002 1.57511 A14 1.99646 0.00000 -0.00003 0.00001 -0.00002 1.99644 A15 1.98853 0.00000 0.00002 -0.00003 -0.00001 1.98852 A16 2.01279 0.00000 -0.00002 0.00002 0.00000 2.01279 A17 1.99844 0.00000 0.00007 -0.00003 0.00004 1.99848 A18 1.88286 0.00000 -0.00003 0.00001 -0.00002 1.88284 A19 1.57584 0.00000 0.00000 0.00000 0.00000 1.57584 A20 1.99517 0.00000 0.00005 -0.00001 0.00004 1.99520 A21 1.99137 0.00000 -0.00002 0.00000 -0.00002 1.99135 A22 2.01227 0.00000 0.00005 0.00001 0.00007 2.01233 A23 1.99051 0.00000 -0.00001 0.00001 0.00000 1.99050 A24 1.88789 0.00000 -0.00005 -0.00001 -0.00006 1.88783 A25 2.22219 0.00000 0.00021 0.00004 0.00025 2.22244 A26 1.93431 0.00001 -0.00013 0.00000 -0.00012 1.93419 A27 2.12625 0.00000 -0.00008 -0.00004 -0.00013 2.12613 A28 2.25861 0.00001 -0.00014 -0.00003 -0.00016 2.25845 A29 1.89270 -0.00001 0.00008 0.00000 0.00007 1.89278 A30 2.13071 0.00000 0.00006 0.00004 0.00009 2.13080 A31 2.03735 0.00000 -0.00007 0.00001 -0.00006 2.03729 A32 2.04039 0.00000 -0.00005 0.00001 -0.00004 2.04035 A33 1.92728 -0.00001 0.00010 -0.00001 0.00010 1.92738 A34 1.79010 0.00000 -0.00006 0.00003 -0.00004 1.79006 A35 1.89566 0.00001 0.00008 0.00006 0.00014 1.89580 A36 1.95542 0.00000 -0.00001 0.00001 0.00000 1.95542 A37 1.93337 0.00000 -0.00004 -0.00007 -0.00011 1.93325 A38 1.95638 0.00000 -0.00006 -0.00001 -0.00006 1.95632 A39 1.90428 -0.00001 -0.00008 -0.00017 -0.00025 1.90403 A40 1.91990 0.00000 0.00013 0.00010 0.00023 1.92013 A41 1.78850 0.00000 -0.00004 0.00002 -0.00002 1.78848 A42 1.93395 0.00000 0.00001 0.00000 0.00001 1.93395 A43 1.95633 0.00000 -0.00005 0.00001 -0.00005 1.95628 A44 1.95519 0.00000 0.00004 0.00004 0.00008 1.95526 D1 -0.01365 0.00000 -0.00023 0.00010 -0.00013 -0.01378 D2 -2.03683 0.00000 -0.00032 0.00011 -0.00021 -2.03704 D3 2.03046 0.00000 -0.00032 0.00008 -0.00024 2.03023 D4 1.99547 0.00000 -0.00029 0.00008 -0.00021 1.99526 D5 -0.02771 0.00000 -0.00037 0.00008 -0.00029 -0.02800 D6 -2.24360 0.00000 -0.00038 0.00006 -0.00031 -2.24392 D7 -2.10404 0.00000 -0.00032 0.00012 -0.00020 -2.10424 D8 2.15596 0.00000 -0.00040 0.00013 -0.00027 2.15569 D9 -0.05993 0.00000 -0.00041 0.00011 -0.00030 -0.06023 D10 0.01372 0.00000 0.00023 -0.00010 0.00013 0.01385 D11 2.07510 0.00000 0.00030 -0.00009 0.00022 2.07532 D12 -2.02235 0.00000 0.00025 -0.00011 0.00014 -2.02221 D13 -1.96588 0.00000 0.00030 -0.00010 0.00020 -1.96568 D14 0.09551 0.00000 0.00037 -0.00009 0.00028 0.09579 D15 2.28124 0.00000 0.00031 -0.00011 0.00021 2.28145 D16 2.13711 0.00000 0.00023 -0.00009 0.00015 2.13726 D17 -2.08469 0.00000 0.00030 -0.00007 0.00023 -2.08446 D18 0.10105 0.00000 0.00025 -0.00009 0.00016 0.10120 D19 -2.00432 0.00000 0.00040 0.00020 0.00060 -2.00373 D20 1.16842 0.00000 0.00038 0.00020 0.00058 1.16901 D21 2.44869 0.00000 0.00035 0.00022 0.00057 2.44926 D22 -0.66175 0.00000 0.00033 0.00022 0.00056 -0.66119 D23 0.21512 0.00000 0.00033 0.00024 0.00057 0.21569 D24 -2.89532 0.00000 0.00031 0.00025 0.00056 -2.89476 D25 0.01372 0.00000 0.00023 -0.00010 0.00013 0.01386 D26 -2.04818 0.00000 0.00026 -0.00013 0.00013 -2.04805 D27 2.05763 0.00000 0.00032 -0.00013 0.00018 2.05781 D28 2.00169 0.00000 0.00025 -0.00009 0.00017 2.00186 D29 -0.06022 0.00000 0.00028 -0.00012 0.00016 -0.06005 D30 -2.23759 0.00000 0.00034 -0.00012 0.00022 -2.23737 D31 -2.09713 0.00000 0.00030 -0.00005 0.00025 -2.09689 D32 2.12415 0.00000 0.00033 -0.00008 0.00025 2.12439 D33 -0.05323 0.00000 0.00038 -0.00008 0.00030 -0.05293 D34 -1.97506 0.00000 0.00034 0.00042 0.00076 -1.97430 D35 1.21850 0.00000 0.00038 0.00024 0.00062 1.21912 D36 -0.17075 0.00000 0.00025 0.00040 0.00065 -0.17009 D37 3.02282 0.00000 0.00029 0.00022 0.00051 3.02334 D38 2.06451 0.00000 0.00033 0.00041 0.00074 2.06525 D39 -1.02511 0.00000 0.00038 0.00023 0.00061 -1.02450 D40 -0.01378 0.00000 -0.00023 0.00010 -0.00013 -0.01391 D41 -2.06009 0.00000 -0.00030 0.00011 -0.00019 -2.06029 D42 2.02306 0.00000 -0.00026 0.00010 -0.00016 2.02289 D43 2.03373 0.00000 -0.00027 0.00012 -0.00015 2.03359 D44 -0.01258 0.00000 -0.00034 0.00013 -0.00021 -0.01279 D45 -2.21262 0.00000 -0.00029 0.00012 -0.00017 -2.21279 D46 -2.04888 0.00000 -0.00027 0.00013 -0.00014 -2.04902 D47 2.18799 0.00000 -0.00034 0.00014 -0.00020 2.18779 D48 -0.01205 0.00000 -0.00030 0.00013 -0.00017 -0.01222 D49 3.13480 0.00000 -0.00014 0.00018 0.00004 3.13484 D50 0.02236 0.00000 -0.00017 0.00019 0.00002 0.02238 D51 3.13150 0.00000 -0.00015 0.00001 -0.00014 3.13137 D52 0.03730 0.00000 -0.00010 -0.00016 -0.00025 0.03705 D53 0.79157 0.00001 -0.00027 0.00053 0.00025 0.79182 D54 2.87814 0.00001 -0.00027 0.00055 0.00028 2.87842 D55 -1.33170 0.00001 -0.00034 0.00058 0.00025 -1.33145 D56 -1.20094 -0.00001 -0.00180 -0.00208 -0.00388 -1.20482 D57 0.92395 -0.00001 -0.00176 -0.00213 -0.00389 0.92006 D58 3.00596 -0.00001 -0.00168 -0.00202 -0.00370 3.00225 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006879 0.001800 NO RMS Displacement 0.001120 0.001200 YES Predicted change in Energy=-6.294539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159454 0.233629 0.099297 2 6 0 0.395275 0.155237 0.162519 3 6 0 0.474333 1.692726 -0.025115 4 6 0 -1.066309 1.773597 -0.066599 5 1 0 -1.558697 -0.284762 -0.802360 6 1 0 0.814610 -0.426881 -0.687040 7 1 0 0.984940 2.010946 -0.940217 8 1 0 0.937050 2.223139 0.822257 9 1 0 -1.490039 2.152815 -1.002645 10 1 0 -1.507894 2.342431 0.765018 11 6 0 -1.948474 -0.259191 1.285779 12 6 0 1.031704 -0.335746 1.438192 13 8 0 -2.700820 -1.202929 1.324111 14 8 0 1.714922 0.262072 2.232293 15 8 0 -1.740622 0.548203 2.381114 16 8 0 0.766967 -1.681886 1.567575 17 6 0 -2.449937 0.193183 3.598823 18 1 0 -2.374802 -0.883484 3.784953 19 1 0 -1.924356 0.779609 4.360312 20 1 0 -3.495690 0.496806 3.495046 21 6 0 1.311173 -2.349317 2.737338 22 1 0 2.400195 -2.400286 2.645996 23 1 0 1.021922 -1.810007 3.644831 24 1 0 0.846323 -3.339912 2.682229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557988 0.000000 3 C 2.194015 1.550912 0.000000 4 C 1.551676 2.192672 1.543320 0.000000 5 H 1.114051 2.223195 2.940710 2.240676 0.000000 6 H 2.225203 1.111959 2.246479 2.960558 2.380353 7 H 2.972855 2.237719 1.095169 2.242134 3.429193 8 H 2.979287 2.237184 1.101583 2.237319 3.893289 9 H 2.237597 2.983678 2.241875 1.095234 2.446755 10 H 2.238669 2.961229 2.230617 1.100071 3.059640 11 C 1.507701 2.631848 3.376154 2.596029 2.124359 12 C 2.630209 1.507796 2.562543 3.333974 3.425324 13 O 2.437145 3.574873 4.504090 3.669524 2.582509 14 O 3.579457 2.456999 2.946477 3.912142 4.497190 15 O 2.375584 3.104616 3.464952 2.819146 3.295668 16 O 3.088063 2.342511 3.743034 4.239314 3.602396 17 C 3.730102 4.461486 4.892127 4.224624 4.515877 18 H 4.038449 4.676996 5.410272 4.858671 4.697651 19 H 4.363418 4.836527 5.081285 4.617553 5.283916 20 H 4.130178 5.134395 5.439011 4.496377 4.778126 21 C 4.442395 3.706934 4.966847 5.523849 5.002799 22 H 5.108257 4.088773 5.253240 6.065981 5.660338 23 H 4.637420 4.047391 5.102695 5.565756 5.363159 24 H 4.844056 4.332257 5.726739 6.112462 5.221151 6 7 8 9 10 6 H 0.000000 7 H 2.456849 0.000000 8 H 3.052143 1.775847 0.000000 9 H 3.473593 2.479828 3.037429 0.000000 10 H 3.895072 3.038409 2.448521 1.777894 0.000000 11 C 3.399230 4.325909 3.834457 3.356311 2.689561 12 C 2.138234 3.341553 2.633672 4.302303 3.751713 13 O 4.123739 5.388970 5.022340 4.259202 3.782226 14 O 3.131728 3.695437 2.537533 4.930670 4.106986 15 O 4.110178 4.538672 3.522126 3.753318 2.425939 16 O 2.580813 4.469177 3.979152 5.138584 4.691931 17 C 5.423132 5.975410 4.827186 5.092649 3.679288 18 H 5.511765 6.480187 5.421904 5.737858 4.503117 19 H 5.867990 6.170559 4.773810 5.552985 3.942333 20 H 6.076325 6.483843 5.456483 5.195597 3.848469 21 C 3.958371 5.713382 4.971405 6.488718 5.818049 22 H 4.185396 5.858570 5.181012 7.012649 6.426866 23 H 4.552046 5.968561 4.923454 6.604010 5.651198 24 H 4.454069 6.463205 5.866453 7.014766 6.442597 11 12 13 14 15 11 C 0.000000 12 C 2.985054 0.000000 13 O 1.207533 3.833635 0.000000 14 O 3.819433 1.206138 4.740232 0.000000 15 O 1.376534 3.058800 2.259580 3.470562 0.000000 16 O 3.078488 1.378013 3.509162 2.262618 3.452991 17 C 2.409622 4.131576 2.680743 4.383857 1.453266 18 H 2.611009 4.172719 2.502813 4.522045 2.103016 19 H 3.245372 4.303614 3.708351 4.247429 2.001133 20 H 2.801120 5.041933 2.869473 5.366574 2.079363 21 C 4.135329 2.412541 4.405395 2.690249 4.223266 22 H 5.034422 2.755701 5.403832 2.780090 5.090198 23 H 4.097976 2.653827 4.428667 2.601735 3.845749 24 H 4.387688 3.256841 4.358143 3.732452 4.679786 16 17 18 19 20 16 O 0.000000 17 C 4.241500 0.000000 18 H 3.927457 1.095218 0.000000 19 H 4.593643 1.095444 1.816540 0.000000 20 H 5.160629 1.093871 1.801565 1.815972 0.000000 21 C 1.452574 4.620867 4.102752 4.784649 5.637417 22 H 2.084833 5.581913 5.137948 5.634923 6.623858 23 H 2.096762 4.008578 3.523608 3.987302 5.074706 24 H 1.999451 4.918154 4.198295 5.240523 5.850996 21 22 23 24 21 C 0.000000 22 H 1.094034 0.000000 23 H 1.094561 1.801593 0.000000 24 H 1.095628 1.816240 1.816053 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028959 0.821629 0.852297 2 6 0 -0.358949 1.440069 0.507956 3 6 0 0.332253 2.439197 -0.456052 4 6 0 1.704998 1.813081 -0.131417 5 1 0 1.303059 0.999625 1.917330 6 1 0 -0.829784 1.918219 1.394601 7 1 0 0.218887 3.491413 -0.174302 8 1 0 0.019628 2.334979 -1.507189 9 1 0 2.428955 2.489052 0.336009 10 1 0 2.192211 1.330377 -0.991520 11 6 0 1.247568 -0.643585 0.572085 12 6 0 -1.384203 0.559538 -0.160600 13 8 0 1.444217 -1.521816 1.377179 14 8 0 -1.844725 0.629548 -1.273159 15 8 0 1.236800 -0.889661 -0.782233 16 8 0 -1.814274 -0.379239 0.751900 17 6 0 1.445549 -2.266426 -1.198076 18 1 0 0.838572 -2.945665 -0.590033 19 1 0 1.121712 -2.250992 -2.244445 20 1 0 2.508910 -2.503504 -1.100036 21 6 0 -2.822643 -1.321834 0.299488 22 1 0 -3.766774 -0.790380 0.147556 23 1 0 -2.495145 -1.805130 -0.626381 24 1 0 -2.877563 -2.028660 1.134822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531592 0.9036963 0.6471305 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4165461342 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000085 -0.000146 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269818211741 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 0.9935 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 0.000005636 -0.000020263 -0.000021349 2 6 -0.000010599 -0.000002169 0.000009838 3 6 0.000011845 -0.000006661 -0.000019215 4 6 -0.000010573 0.000010550 0.000021065 5 1 -0.000002819 -0.000002752 0.000001129 6 1 0.000000950 0.000003065 -0.000005852 7 1 -0.000002184 -0.000000272 0.000004505 8 1 -0.000005688 0.000000489 0.000004902 9 1 0.000002720 -0.000003954 -0.000006447 10 1 0.000004663 -0.000004710 -0.000005292 11 6 0.000014376 0.000070349 0.000035808 12 6 0.000008758 0.000059520 -0.000006941 13 8 -0.000018322 -0.000034426 -0.000018444 14 8 -0.000005882 -0.000018195 0.000004154 15 8 0.000014921 -0.000027785 -0.000025022 16 8 0.000016784 -0.000020149 -0.000001227 17 6 -0.000022065 0.000011281 0.000034822 18 1 0.000007969 0.000002695 -0.000005975 19 1 -0.000002812 0.000000845 0.000000506 20 1 0.000006152 -0.000006997 -0.000005464 21 6 -0.000005715 -0.000019116 0.000001728 22 1 -0.000009891 0.000001822 -0.000006665 23 1 0.000003841 0.000002689 0.000001155 24 1 -0.000002066 0.000004146 0.000008282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070349 RMS 0.000016663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037735 RMS 0.000008235 Search for a local minimum. Step number 27 out of a maximum of 136 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 18 19 20 21 22 23 24 25 26 27 DE= -9.60D-08 DEPred=-6.29D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.12D-03 DXMaxT set to 1.34D+00 ITU= 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 -1 1 1 0 Eigenvalues --- 0.00017 0.00086 0.00147 0.00192 0.00214 Eigenvalues --- 0.01411 0.01947 0.02299 0.02359 0.03157 Eigenvalues --- 0.03671 0.03910 0.04070 0.04117 0.04790 Eigenvalues --- 0.04942 0.04991 0.05280 0.06046 0.06166 Eigenvalues --- 0.06262 0.06478 0.08281 0.08894 0.10382 Eigenvalues --- 0.10593 0.10921 0.10999 0.12160 0.15528 Eigenvalues --- 0.15662 0.15772 0.16049 0.16212 0.16832 Eigenvalues --- 0.18802 0.19363 0.23307 0.24149 0.25652 Eigenvalues --- 0.25875 0.26342 0.27121 0.28317 0.29756 Eigenvalues --- 0.30260 0.31700 0.32039 0.32485 0.32526 Eigenvalues --- 0.32602 0.32675 0.33890 0.35715 0.36949 Eigenvalues --- 0.37178 0.37246 0.37301 0.37561 0.38018 Eigenvalues --- 0.40893 0.44352 0.47755 0.60918 0.83187 Eigenvalues --- 0.94817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.46048995D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.05571 -0.55888 -0.35019 -0.23518 0.08854 Iteration 1 RMS(Cart)= 0.00221742 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94417 0.00000 0.00005 0.00000 0.00005 2.94422 R2 2.93224 0.00000 0.00002 0.00001 0.00003 2.93228 R3 2.10525 0.00000 -0.00003 0.00001 -0.00002 2.10523 R4 2.84914 0.00001 -0.00008 -0.00001 -0.00010 2.84905 R5 2.93080 0.00000 -0.00002 0.00000 -0.00002 2.93078 R6 2.10130 0.00000 -0.00002 0.00000 -0.00002 2.10127 R7 2.84932 0.00000 0.00004 0.00003 0.00007 2.84939 R8 2.91645 0.00000 -0.00003 0.00000 -0.00003 2.91643 R9 2.06957 0.00000 0.00001 0.00000 0.00001 2.06958 R10 2.08169 0.00000 0.00003 0.00000 0.00003 2.08172 R11 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R12 2.07883 -0.00001 0.00002 0.00000 0.00002 2.07885 R13 2.28191 0.00004 -0.00008 0.00001 -0.00007 2.28183 R14 2.60127 -0.00001 0.00020 -0.00002 0.00018 2.60145 R15 2.27927 -0.00001 0.00003 0.00000 0.00003 2.27931 R16 2.60407 0.00003 -0.00016 -0.00001 -0.00017 2.60390 R17 2.74628 0.00002 -0.00020 -0.00002 -0.00022 2.74605 R18 2.74497 0.00000 0.00006 0.00001 0.00007 2.74504 R19 2.06966 0.00000 -0.00002 -0.00001 -0.00003 2.06964 R20 2.07009 0.00000 0.00008 0.00000 0.00008 2.07017 R21 2.06712 -0.00001 0.00005 0.00000 0.00005 2.06717 R22 2.06743 -0.00001 0.00002 -0.00002 0.00001 2.06743 R23 2.06842 0.00000 0.00000 0.00002 0.00001 2.06844 R24 2.07044 0.00000 0.00002 0.00000 0.00002 2.07046 A1 1.56517 0.00000 -0.00001 0.00000 -0.00002 1.56515 A2 1.94663 0.00000 -0.00006 -0.00002 -0.00008 1.94655 A3 2.06446 0.00000 0.00003 0.00001 0.00004 2.06450 A4 1.97881 0.00000 -0.00003 -0.00001 -0.00004 1.97877 A5 2.02634 0.00000 0.00000 0.00002 0.00001 2.02636 A6 1.87263 0.00000 0.00006 0.00000 0.00006 1.87269 A7 1.56687 0.00000 -0.00001 0.00000 -0.00001 1.56686 A8 1.95160 0.00000 -0.00002 0.00000 -0.00002 1.95157 A9 2.06227 0.00000 -0.00012 -0.00001 -0.00013 2.06214 A10 1.99031 0.00000 0.00010 0.00000 0.00010 1.99042 A11 1.98630 0.00000 -0.00003 0.00001 -0.00003 1.98628 A12 1.89310 0.00000 0.00007 0.00000 0.00007 1.89318 A13 1.57511 0.00000 0.00003 0.00000 0.00003 1.57514 A14 1.99644 0.00000 0.00000 0.00001 0.00001 1.99645 A15 1.98852 0.00000 -0.00003 0.00001 -0.00001 1.98851 A16 2.01279 0.00000 0.00000 -0.00001 0.00000 2.01278 A17 1.99848 0.00000 0.00004 -0.00002 0.00002 1.99850 A18 1.88284 0.00000 -0.00003 0.00000 -0.00003 1.88281 A19 1.57584 0.00000 0.00000 0.00000 0.00000 1.57584 A20 1.99520 0.00000 0.00004 0.00000 0.00004 1.99524 A21 1.99135 0.00000 0.00000 -0.00001 0.00000 1.99135 A22 2.01233 0.00000 0.00006 0.00000 0.00006 2.01240 A23 1.99050 0.00000 0.00001 0.00000 0.00001 1.99051 A24 1.88783 0.00000 -0.00009 0.00001 -0.00008 1.88775 A25 2.22244 -0.00003 0.00036 0.00000 0.00036 2.22281 A26 1.93419 0.00002 -0.00016 0.00000 -0.00016 1.93403 A27 2.12613 0.00001 -0.00020 0.00000 -0.00020 2.12592 A28 2.25845 0.00003 -0.00025 0.00000 -0.00025 2.25820 A29 1.89278 -0.00002 0.00011 0.00000 0.00011 1.89288 A30 2.13080 -0.00001 0.00014 0.00000 0.00014 2.13095 A31 2.03729 0.00001 -0.00012 -0.00002 -0.00014 2.03715 A32 2.04035 0.00002 -0.00008 0.00005 -0.00004 2.04032 A33 1.92738 -0.00002 0.00006 -0.00006 -0.00001 1.92737 A34 1.79006 0.00001 -0.00011 -0.00001 -0.00012 1.78994 A35 1.89580 0.00000 0.00037 0.00005 0.00042 1.89622 A36 1.95542 0.00000 0.00000 0.00002 0.00002 1.95544 A37 1.93325 0.00000 -0.00019 -0.00001 -0.00021 1.93305 A38 1.95632 0.00000 -0.00009 0.00002 -0.00007 1.95624 A39 1.90403 -0.00001 -0.00019 -0.00022 -0.00041 1.90362 A40 1.92013 0.00000 0.00022 0.00015 0.00037 1.92050 A41 1.78848 0.00001 -0.00005 0.00004 -0.00001 1.78847 A42 1.93395 0.00000 -0.00001 0.00001 0.00000 1.93395 A43 1.95628 0.00000 -0.00007 0.00000 -0.00007 1.95622 A44 1.95526 0.00000 0.00010 0.00002 0.00012 1.95538 D1 -0.01378 0.00000 -0.00020 0.00001 -0.00019 -0.01397 D2 -2.03704 0.00000 -0.00031 0.00001 -0.00030 -2.03733 D3 2.03023 0.00000 -0.00028 0.00002 -0.00027 2.02996 D4 1.99526 0.00000 -0.00026 -0.00001 -0.00026 1.99500 D5 -0.02800 0.00000 -0.00036 -0.00001 -0.00036 -0.02836 D6 -2.24392 0.00000 -0.00033 0.00000 -0.00033 -2.24425 D7 -2.10424 0.00000 -0.00020 -0.00001 -0.00021 -2.10445 D8 2.15569 0.00000 -0.00030 -0.00001 -0.00031 2.15538 D9 -0.06023 0.00000 -0.00028 0.00000 -0.00029 -0.06051 D10 0.01385 0.00000 0.00020 -0.00001 0.00019 0.01404 D11 2.07532 0.00000 0.00028 -0.00001 0.00027 2.07559 D12 -2.02221 0.00000 0.00019 0.00000 0.00019 -2.02202 D13 -1.96568 0.00000 0.00028 0.00001 0.00030 -1.96538 D14 0.09579 0.00000 0.00036 0.00002 0.00038 0.09616 D15 2.28145 0.00000 0.00027 0.00002 0.00029 2.28174 D16 2.13726 0.00000 0.00023 0.00001 0.00024 2.13750 D17 -2.08446 0.00000 0.00031 0.00001 0.00032 -2.08414 D18 0.10120 0.00000 0.00022 0.00001 0.00023 0.10144 D19 -2.00373 0.00000 0.00025 0.00013 0.00037 -2.00335 D20 1.16901 0.00000 0.00027 0.00015 0.00041 1.16942 D21 2.44926 0.00000 0.00025 0.00011 0.00036 2.44962 D22 -0.66119 0.00000 0.00027 0.00013 0.00040 -0.66080 D23 0.21569 0.00000 0.00024 0.00011 0.00035 0.21604 D24 -2.89476 0.00000 0.00026 0.00013 0.00039 -2.89437 D25 0.01386 0.00000 0.00020 -0.00001 0.00019 0.01405 D26 -2.04805 0.00000 0.00019 -0.00001 0.00018 -2.04787 D27 2.05781 0.00000 0.00026 -0.00002 0.00023 2.05804 D28 2.00186 0.00000 0.00019 -0.00001 0.00018 2.00204 D29 -0.06005 0.00000 0.00018 -0.00001 0.00017 -0.05988 D30 -2.23737 0.00000 0.00025 -0.00003 0.00022 -2.23715 D31 -2.09689 0.00000 0.00035 0.00000 0.00035 -2.09654 D32 2.12439 0.00000 0.00033 0.00000 0.00034 2.12473 D33 -0.05293 0.00000 0.00040 -0.00002 0.00039 -0.05254 D34 -1.97430 0.00000 0.00054 -0.00027 0.00028 -1.97403 D35 1.21912 -0.00001 0.00046 -0.00034 0.00013 1.21925 D36 -0.17009 0.00000 0.00044 -0.00026 0.00017 -0.16992 D37 3.02334 0.00000 0.00036 -0.00033 0.00002 3.02336 D38 2.06525 0.00000 0.00061 -0.00026 0.00035 2.06560 D39 -1.02450 0.00000 0.00052 -0.00033 0.00020 -1.02431 D40 -0.01391 0.00000 -0.00021 0.00001 -0.00020 -0.01411 D41 -2.06029 0.00000 -0.00026 0.00001 -0.00025 -2.06054 D42 2.02289 0.00000 -0.00020 0.00000 -0.00020 2.02270 D43 2.03359 0.00000 -0.00019 0.00002 -0.00017 2.03341 D44 -0.01279 0.00000 -0.00024 0.00002 -0.00023 -0.01302 D45 -2.21279 0.00000 -0.00018 0.00001 -0.00018 -2.21297 D46 -2.04902 0.00000 -0.00020 0.00000 -0.00020 -2.04922 D47 2.18779 0.00000 -0.00026 0.00000 -0.00025 2.18753 D48 -0.01222 0.00000 -0.00019 -0.00001 -0.00020 -0.01242 D49 3.13484 0.00000 -0.00010 0.00003 -0.00008 3.13476 D50 0.02238 0.00000 -0.00010 0.00004 -0.00005 0.02233 D51 3.13137 0.00000 -0.00019 -0.00011 -0.00031 3.13106 D52 0.03705 0.00000 -0.00025 -0.00018 -0.00043 0.03662 D53 0.79182 0.00001 0.00248 0.00085 0.00333 0.79515 D54 2.87842 0.00001 0.00244 0.00084 0.00328 2.88170 D55 -1.33145 0.00001 0.00245 0.00088 0.00332 -1.32812 D56 -1.20482 -0.00001 -0.00327 -0.00303 -0.00630 -1.21111 D57 0.92006 -0.00001 -0.00326 -0.00307 -0.00633 0.91373 D58 3.00225 -0.00001 -0.00307 -0.00295 -0.00603 2.99623 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011278 0.001800 NO RMS Displacement 0.002217 0.001200 NO Predicted change in Energy=-1.100817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159376 0.233759 0.099288 2 6 0 0.395375 0.155309 0.162525 3 6 0 0.474466 1.692808 -0.024936 4 6 0 -1.066163 1.773791 -0.066138 5 1 0 -1.558517 -0.284304 -0.802587 6 1 0 0.814669 -0.426814 -0.687034 7 1 0 0.984933 2.011126 -0.940088 8 1 0 0.937400 2.223090 0.822422 9 1 0 -1.490087 2.153376 -1.001948 10 1 0 -1.507586 2.342391 0.765737 11 6 0 -1.948467 -0.259394 1.285520 12 6 0 1.031617 -0.335780 1.438295 13 8 0 -2.700637 -1.203217 1.324012 14 8 0 1.714553 0.262279 2.232485 15 8 0 -1.740914 0.548125 2.380940 16 8 0 0.766990 -1.681856 1.567633 17 6 0 -2.450383 0.192884 3.598354 18 1 0 -2.372200 -0.883250 3.786220 19 1 0 -1.927234 0.782100 4.359428 20 1 0 -3.497048 0.493050 3.493435 21 6 0 1.311444 -2.349298 2.737323 22 1 0 2.399895 -2.405714 2.642386 23 1 0 1.027890 -1.806687 3.644655 24 1 0 0.841696 -3.337784 2.685777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558014 0.000000 3 C 2.194013 1.550903 0.000000 4 C 1.551693 2.192685 1.543306 0.000000 5 H 1.114038 2.223150 2.940532 2.240652 0.000000 6 H 2.225200 1.111947 2.246532 2.960693 2.380268 7 H 2.972776 2.237720 1.095174 2.242122 3.428854 8 H 2.979402 2.237180 1.101601 2.237337 3.893235 9 H 2.237638 2.983830 2.241907 1.095234 2.446776 10 H 2.238690 2.961158 2.230618 1.100081 3.059700 11 C 1.507650 2.631861 3.376239 2.596013 2.124351 12 C 2.630165 1.507833 2.562544 3.333810 3.425346 13 O 2.437280 3.574904 4.504209 3.669687 2.582879 14 O 3.579219 2.456910 2.946214 3.911613 4.497043 15 O 2.375489 3.104739 3.465032 2.818819 3.295611 16 O 3.088123 2.342563 3.743020 4.239239 3.602648 17 C 3.729857 4.461465 4.892110 4.224196 4.515685 18 H 4.038826 4.676457 5.409667 4.858628 4.698720 19 H 4.363379 4.837497 5.081358 4.616333 5.283897 20 H 4.129428 5.134199 5.439787 4.496672 4.776818 21 C 4.442562 3.706996 4.966812 5.523791 5.003182 22 H 5.109068 4.089822 5.255451 6.067777 5.660145 23 H 4.638661 4.046570 5.100847 5.565507 5.365176 24 H 4.842534 4.332170 5.726227 6.110741 5.220483 6 7 8 9 10 6 H 0.000000 7 H 2.456944 0.000000 8 H 3.052132 1.775846 0.000000 9 H 3.473968 2.479877 3.037414 0.000000 10 H 3.895114 3.038459 2.448552 1.777849 0.000000 11 C 3.399106 4.325902 3.834765 3.356201 2.689580 12 C 2.138312 3.341684 2.633627 4.302288 3.751332 13 O 4.123650 5.389024 5.022598 4.259371 3.782377 14 O 3.131810 3.695407 2.537129 4.930267 4.106142 15 O 4.110229 4.538705 3.522479 3.752823 2.425431 16 O 2.580878 4.469259 3.979068 5.138692 4.691620 17 C 5.423020 5.975354 4.827485 5.092002 3.678718 18 H 5.511305 6.479641 5.420969 5.738099 4.502848 19 H 5.869096 6.170583 4.774201 5.551203 3.940206 20 H 6.075639 6.484508 5.458176 5.195484 3.849462 21 C 3.958403 5.713427 4.971266 6.488821 5.817734 22 H 4.184976 5.860436 5.184302 7.014160 6.429208 23 H 4.551159 5.966356 4.920599 6.604032 5.650811 24 H 4.455372 6.463610 5.865541 7.013514 6.439726 11 12 13 14 15 11 C 0.000000 12 C 2.984975 0.000000 13 O 1.207494 3.833436 0.000000 14 O 3.819241 1.206156 4.739926 0.000000 15 O 1.376631 3.058888 2.259505 3.470446 0.000000 16 O 3.078423 1.377925 3.508972 2.262645 3.453095 17 C 2.409498 4.131545 2.680365 4.383731 1.453148 18 H 2.611944 4.171145 2.504539 4.519721 2.102895 19 H 3.245624 4.305517 3.708555 4.249319 2.000968 20 H 2.799851 5.041763 2.866703 5.366939 2.079588 21 C 4.135511 2.412474 4.405422 2.690295 4.223619 22 H 5.035476 2.758014 5.403659 2.784941 5.093114 23 H 4.101017 2.651717 4.432998 2.597373 3.848167 24 H 4.384314 3.256426 4.354182 3.731997 4.675798 16 17 18 19 20 16 O 0.000000 17 C 4.241457 0.000000 18 H 3.926119 1.095204 0.000000 19 H 4.596090 1.095488 1.816578 0.000000 20 H 5.159549 1.093900 1.801447 1.815988 0.000000 21 C 1.452613 4.621191 4.101063 4.788101 5.636688 22 H 2.084573 5.584959 5.138009 5.642201 6.625787 23 H 2.097063 4.012332 3.526101 3.993179 5.078063 24 H 1.999481 4.912860 4.191042 5.238466 5.843997 21 22 23 24 21 C 0.000000 22 H 1.094038 0.000000 23 H 1.094569 1.801602 0.000000 24 H 1.095639 1.816210 1.816142 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028749 0.821820 0.852348 2 6 0 -0.359351 1.439977 0.508159 3 6 0 0.331563 2.439360 -0.455776 4 6 0 1.704440 1.813362 -0.131541 5 1 0 1.302916 1.000039 1.917314 6 1 0 -0.830264 1.917817 1.394915 7 1 0 0.218130 3.491518 -0.173814 8 1 0 0.018716 2.335323 -1.506884 9 1 0 2.428535 2.489347 0.335651 10 1 0 2.191466 1.330711 -0.991792 11 6 0 1.247650 -0.643321 0.572255 12 6 0 -1.384308 0.559136 -0.160528 13 8 0 1.444279 -1.521751 1.377079 14 8 0 -1.844507 0.629206 -1.273236 15 8 0 1.237239 -0.889251 -0.782190 16 8 0 -1.814218 -0.379810 0.751741 17 6 0 1.446391 -2.265862 -1.197926 18 1 0 0.836862 -2.944926 -0.592270 19 1 0 1.126038 -2.249590 -2.245401 20 1 0 2.509188 -2.504187 -1.096537 21 6 0 -2.822574 -1.322387 0.299137 22 1 0 -3.768203 -0.791775 0.153684 23 1 0 -2.498288 -1.800936 -0.630331 24 1 0 -2.872808 -2.033005 1.131557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0532090 0.9037072 0.6471360 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4193312601 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000033 -0.000118 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269818364733 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9935 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 0.000014662 -0.000017171 -0.000045640 2 6 -0.000033059 -0.000022030 0.000022214 3 6 0.000023915 -0.000001200 -0.000015870 4 6 -0.000019059 0.000009036 0.000019548 5 1 -0.000008819 -0.000005977 -0.000003753 6 1 0.000006794 0.000006858 -0.000004232 7 1 -0.000003512 -0.000002514 0.000005407 8 1 -0.000010561 -0.000002285 0.000000757 9 1 0.000007235 -0.000008417 -0.000008463 10 1 0.000007636 -0.000008253 -0.000003569 11 6 0.000044765 0.000133531 0.000099321 12 6 0.000020668 0.000138646 -0.000034184 13 8 -0.000040344 -0.000074696 -0.000048130 14 8 -0.000007232 -0.000040302 0.000007451 15 8 0.000018565 -0.000039424 -0.000090163 16 8 0.000024879 -0.000051314 0.000023204 17 6 -0.000049335 0.000021142 0.000112815 18 1 0.000018672 0.000000556 -0.000010257 19 1 -0.000011173 -0.000012507 -0.000004499 20 1 0.000018655 -0.000002600 -0.000016574 21 6 -0.000005656 -0.000035647 -0.000018495 22 1 -0.000015921 0.000004086 -0.000007231 23 1 -0.000001595 0.000002645 0.000002972 24 1 -0.000000181 0.000007838 0.000017369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138646 RMS 0.000037637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081982 RMS 0.000018709 Search for a local minimum. Step number 28 out of a maximum of 136 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 18 19 20 21 22 23 24 25 26 27 28 DE= -1.53D-07 DEPred=-1.10D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.24D-02 DXMaxT set to 1.34D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00016 0.00061 0.00102 0.00177 0.00219 Eigenvalues --- 0.01417 0.01949 0.02300 0.02360 0.03157 Eigenvalues --- 0.03674 0.03860 0.04031 0.04123 0.04784 Eigenvalues --- 0.04939 0.04990 0.05262 0.06065 0.06119 Eigenvalues --- 0.06295 0.06474 0.08281 0.08827 0.10381 Eigenvalues --- 0.10590 0.10953 0.10994 0.12161 0.15610 Eigenvalues --- 0.15644 0.15744 0.16048 0.16225 0.16914 Eigenvalues --- 0.18760 0.19365 0.23334 0.23903 0.25662 Eigenvalues --- 0.25882 0.26601 0.27127 0.28327 0.29814 Eigenvalues --- 0.30308 0.31772 0.32198 0.32483 0.32530 Eigenvalues --- 0.32602 0.32691 0.34679 0.35841 0.36920 Eigenvalues --- 0.37177 0.37248 0.37312 0.37604 0.38410 Eigenvalues --- 0.40887 0.44908 0.50679 0.67632 0.83232 Eigenvalues --- 1.10619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.76080853D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.70663 -2.15589 -0.35426 0.54384 0.25967 Iteration 1 RMS(Cart)= 0.00379921 RMS(Int)= 0.00001682 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94422 0.00000 0.00005 -0.00001 0.00004 2.94426 R2 2.93228 -0.00001 0.00005 -0.00001 0.00004 2.93232 R3 2.10523 0.00001 -0.00004 0.00001 -0.00003 2.10520 R4 2.84905 0.00003 -0.00009 0.00003 -0.00006 2.84898 R5 2.93078 -0.00001 -0.00005 0.00000 -0.00006 2.93073 R6 2.10127 0.00000 0.00000 -0.00001 -0.00001 2.10126 R7 2.84939 -0.00001 0.00006 -0.00004 0.00002 2.84941 R8 2.91643 0.00000 -0.00001 0.00000 -0.00001 2.91641 R9 2.06958 -0.00001 -0.00001 0.00000 -0.00001 2.06957 R10 2.08172 0.00000 0.00005 -0.00001 0.00005 2.08177 R11 2.06969 0.00000 0.00002 -0.00001 0.00001 2.06971 R12 2.07885 -0.00001 -0.00003 0.00001 -0.00001 2.07884 R13 2.28183 0.00008 -0.00005 0.00000 -0.00004 2.28179 R14 2.60145 -0.00003 0.00016 0.00001 0.00018 2.60163 R15 2.27931 -0.00002 0.00001 0.00000 0.00002 2.27932 R16 2.60390 0.00007 -0.00013 0.00001 -0.00012 2.60378 R17 2.74605 0.00008 -0.00022 0.00005 -0.00017 2.74588 R18 2.74504 0.00000 0.00008 0.00000 0.00008 2.74512 R19 2.06964 0.00000 -0.00005 0.00000 -0.00006 2.06958 R20 2.07017 -0.00002 0.00010 -0.00003 0.00007 2.07024 R21 2.06717 -0.00002 0.00005 0.00000 0.00005 2.06722 R22 2.06743 -0.00002 -0.00001 -0.00001 -0.00002 2.06742 R23 2.06844 0.00000 0.00001 0.00003 0.00004 2.06847 R24 2.07046 -0.00001 0.00001 -0.00001 0.00000 2.07046 A1 1.56515 0.00000 -0.00003 0.00000 -0.00003 1.56512 A2 1.94655 0.00000 -0.00004 0.00000 -0.00004 1.94652 A3 2.06450 0.00000 0.00011 -0.00002 0.00009 2.06459 A4 1.97877 0.00000 0.00001 -0.00001 0.00000 1.97877 A5 2.02636 0.00000 -0.00013 0.00003 -0.00010 2.02626 A6 1.87269 0.00000 0.00006 0.00000 0.00006 1.87275 A7 1.56686 0.00000 0.00001 0.00000 0.00001 1.56688 A8 1.95157 0.00000 -0.00006 0.00002 -0.00003 1.95154 A9 2.06214 0.00000 -0.00013 0.00003 -0.00010 2.06204 A10 1.99042 -0.00001 0.00003 0.00000 0.00003 1.99044 A11 1.98628 0.00000 0.00005 -0.00002 0.00003 1.98630 A12 1.89318 0.00000 0.00008 -0.00003 0.00006 1.89323 A13 1.57514 0.00000 0.00003 -0.00001 0.00002 1.57516 A14 1.99645 0.00000 0.00006 -0.00001 0.00005 1.99650 A15 1.98851 0.00000 -0.00005 0.00000 -0.00005 1.98846 A16 2.01278 0.00000 0.00003 0.00001 0.00004 2.01282 A17 1.99850 0.00000 -0.00005 0.00002 -0.00003 1.99847 A18 1.88281 0.00000 -0.00001 -0.00001 -0.00002 1.88279 A19 1.57584 0.00000 -0.00001 0.00000 0.00000 1.57583 A20 1.99524 0.00000 -0.00001 0.00000 -0.00002 1.99523 A21 1.99135 0.00000 0.00003 0.00000 0.00003 1.99137 A22 2.01240 0.00000 0.00002 0.00000 0.00002 2.01242 A23 1.99051 0.00000 0.00003 0.00000 0.00003 1.99054 A24 1.88775 0.00001 -0.00005 0.00001 -0.00004 1.88770 A25 2.22281 -0.00008 0.00027 -0.00002 0.00025 2.22306 A26 1.93403 0.00004 -0.00007 0.00001 -0.00006 1.93397 A27 2.12592 0.00004 -0.00020 0.00001 -0.00019 2.12573 A28 2.25820 0.00006 -0.00016 0.00002 -0.00014 2.25806 A29 1.89288 -0.00003 0.00005 -0.00002 0.00003 1.89291 A30 2.13095 -0.00003 0.00012 0.00000 0.00013 2.13107 A31 2.03715 0.00004 -0.00017 0.00000 -0.00017 2.03698 A32 2.04032 0.00005 -0.00001 0.00005 0.00004 2.04036 A33 1.92737 -0.00003 -0.00021 -0.00004 -0.00026 1.92711 A34 1.78994 0.00002 -0.00016 -0.00004 -0.00020 1.78974 A35 1.89622 -0.00002 0.00062 0.00008 0.00070 1.89692 A36 1.95544 0.00000 0.00006 -0.00002 0.00005 1.95549 A37 1.93305 0.00002 -0.00025 0.00002 -0.00024 1.93281 A38 1.95624 0.00001 -0.00003 0.00000 -0.00002 1.95622 A39 1.90362 -0.00002 -0.00045 -0.00021 -0.00066 1.90296 A40 1.92050 0.00000 0.00033 0.00022 0.00054 1.92104 A41 1.78847 0.00002 0.00002 0.00003 0.00006 1.78853 A42 1.93395 0.00000 -0.00001 0.00001 0.00000 1.93396 A43 1.95622 0.00000 -0.00004 -0.00003 -0.00007 1.95615 A44 1.95538 -0.00001 0.00014 -0.00002 0.00012 1.95551 D1 -0.01397 0.00000 0.00004 -0.00003 0.00001 -0.01396 D2 -2.03733 0.00000 0.00001 -0.00003 -0.00002 -2.03735 D3 2.02996 0.00000 0.00007 -0.00004 0.00002 2.02999 D4 1.99500 0.00000 0.00003 -0.00004 -0.00001 1.99499 D5 -0.02836 0.00000 0.00000 -0.00004 -0.00004 -0.02840 D6 -2.24425 0.00000 0.00006 -0.00006 0.00000 -2.24425 D7 -2.10445 0.00000 0.00017 -0.00006 0.00012 -2.10433 D8 2.15538 0.00000 0.00015 -0.00006 0.00009 2.15547 D9 -0.06051 0.00000 0.00020 -0.00007 0.00013 -0.06038 D10 0.01404 0.00000 -0.00004 0.00003 -0.00001 0.01403 D11 2.07559 0.00000 -0.00002 0.00002 0.00001 2.07560 D12 -2.02202 0.00000 -0.00008 0.00003 -0.00005 -2.02206 D13 -1.96538 0.00000 0.00002 0.00003 0.00004 -1.96534 D14 0.09616 -0.00001 0.00004 0.00002 0.00006 0.09622 D15 2.28174 0.00000 -0.00002 0.00003 0.00001 2.28175 D16 2.13750 0.00000 0.00003 0.00001 0.00004 2.13754 D17 -2.08414 0.00000 0.00005 0.00001 0.00006 -2.08408 D18 0.10144 0.00000 0.00000 0.00001 0.00001 0.10145 D19 -2.00335 0.00000 -0.00063 0.00003 -0.00059 -2.00395 D20 1.16942 0.00000 -0.00055 0.00003 -0.00052 1.16890 D21 2.44962 0.00000 -0.00057 0.00002 -0.00055 2.44907 D22 -0.66080 0.00000 -0.00049 0.00002 -0.00047 -0.66127 D23 0.21604 0.00000 -0.00054 0.00002 -0.00052 0.21552 D24 -2.89437 0.00000 -0.00046 0.00001 -0.00045 -2.89482 D25 0.01405 0.00000 -0.00004 0.00003 -0.00001 0.01404 D26 -2.04787 0.00000 -0.00010 0.00003 -0.00007 -2.04794 D27 2.05804 0.00000 -0.00009 0.00004 -0.00005 2.05799 D28 2.00204 0.00000 -0.00009 0.00005 -0.00004 2.00200 D29 -0.05988 0.00000 -0.00015 0.00005 -0.00010 -0.05998 D30 -2.23715 0.00000 -0.00014 0.00007 -0.00008 -2.23723 D31 -2.09654 0.00000 0.00009 0.00000 0.00009 -2.09645 D32 2.12473 0.00000 0.00003 0.00000 0.00003 2.12476 D33 -0.05254 -0.00001 0.00004 0.00001 0.00005 -0.05249 D34 -1.97403 0.00000 -0.00031 0.00019 -0.00011 -1.97414 D35 1.21925 -0.00001 -0.00056 0.00020 -0.00036 1.21890 D36 -0.16992 0.00000 -0.00034 0.00020 -0.00014 -0.17006 D37 3.02336 0.00000 -0.00059 0.00020 -0.00038 3.02298 D38 2.06560 0.00000 -0.00019 0.00016 -0.00003 2.06557 D39 -1.02431 -0.00001 -0.00044 0.00017 -0.00028 -1.02458 D40 -0.01411 0.00000 0.00004 -0.00003 0.00001 -0.01410 D41 -2.06054 0.00000 0.00005 -0.00003 0.00003 -2.06051 D42 2.02270 0.00000 0.00008 -0.00003 0.00004 2.02274 D43 2.03341 0.00000 0.00012 -0.00004 0.00008 2.03350 D44 -0.01302 0.00000 0.00014 -0.00004 0.00010 -0.01292 D45 -2.21297 0.00000 0.00016 -0.00005 0.00012 -2.21285 D46 -2.04922 0.00000 0.00009 -0.00003 0.00006 -2.04916 D47 2.18753 0.00000 0.00010 -0.00003 0.00007 2.18761 D48 -0.01242 0.00000 0.00013 -0.00003 0.00009 -0.01232 D49 3.13476 0.00001 0.00013 -0.00003 0.00010 3.13486 D50 0.02233 0.00000 0.00019 -0.00003 0.00016 0.02249 D51 3.13106 0.00001 -0.00021 -0.00015 -0.00036 3.13070 D52 0.03662 0.00000 -0.00043 -0.00015 -0.00058 0.03604 D53 0.79515 0.00001 0.00649 0.00118 0.00767 0.80282 D54 2.88170 0.00000 0.00638 0.00111 0.00749 2.88919 D55 -1.32812 0.00002 0.00654 0.00113 0.00767 -1.32045 D56 -1.21111 0.00000 -0.00618 -0.00368 -0.00987 -1.22098 D57 0.91373 -0.00001 -0.00628 -0.00366 -0.00994 0.90379 D58 2.99623 -0.00001 -0.00596 -0.00357 -0.00952 2.98670 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016977 0.001800 NO RMS Displacement 0.003799 0.001200 NO Predicted change in Energy=-6.892031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159157 0.233916 0.099152 2 6 0 0.395615 0.155666 0.162657 3 6 0 0.474546 1.693183 -0.024469 4 6 0 -1.066077 1.774013 -0.065959 5 1 0 -1.558018 -0.284009 -0.802906 6 1 0 0.815105 -0.426253 -0.686938 7 1 0 0.985196 2.011802 -0.939407 8 1 0 0.937231 2.223322 0.823147 9 1 0 -1.489882 2.153722 -1.001782 10 1 0 -1.507745 2.342424 0.765905 11 6 0 -1.948487 -0.259405 1.285112 12 6 0 1.031556 -0.335635 1.438508 13 8 0 -2.701049 -1.202890 1.323475 14 8 0 1.714286 0.262444 2.232874 15 8 0 -1.740706 0.547760 2.380868 16 8 0 0.766670 -1.681607 1.567742 17 6 0 -2.450309 0.192135 3.597985 18 1 0 -2.365657 -0.882869 3.789310 19 1 0 -1.932062 0.787051 4.358033 20 1 0 -3.498786 0.485175 3.490734 21 6 0 1.311200 -2.349368 2.737265 22 1 0 2.398644 -2.414697 2.636769 23 1 0 1.036746 -1.801596 3.644318 24 1 0 0.833456 -3.334292 2.691312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558034 0.000000 3 C 2.194021 1.550873 0.000000 4 C 1.551716 2.192682 1.543300 0.000000 5 H 1.114023 2.223131 2.940506 2.240659 0.000000 6 H 2.225190 1.111941 2.246521 2.960681 2.380209 7 H 2.972833 2.237721 1.095168 2.242137 3.428895 8 H 2.979386 2.237140 1.101625 2.237326 3.893203 9 H 2.237653 2.983831 2.241922 1.095241 2.446779 10 H 2.238723 2.961182 2.230624 1.100073 3.059714 11 C 1.507617 2.631920 3.376195 2.595926 2.124357 12 C 2.630111 1.507844 2.562551 3.333782 3.425274 13 O 2.437378 3.575262 4.504287 3.669552 2.583091 14 O 3.579142 2.456846 2.946111 3.911508 4.496949 15 O 2.375484 3.104523 3.464821 2.818827 3.295699 16 O 3.087846 2.342545 3.742951 4.239015 3.602420 17 C 3.729699 4.461176 4.891840 4.224089 4.515611 18 H 4.039816 4.675017 5.408115 4.859118 4.700996 19 H 4.363646 4.839205 5.081256 4.614730 5.284163 20 H 4.127932 5.133325 5.440892 4.497693 4.774261 21 C 4.442483 3.707033 4.966828 5.523747 5.003092 22 H 5.110049 4.091469 5.259185 6.070776 5.659185 23 H 4.640420 4.045229 5.097994 5.565339 5.367837 24 H 4.839618 4.331929 5.725364 6.107827 5.218519 6 7 8 9 10 6 H 0.000000 7 H 2.456987 0.000000 8 H 3.052134 1.775849 0.000000 9 H 3.473955 2.479928 3.037447 0.000000 10 H 3.895120 3.038447 2.448544 1.777820 0.000000 11 C 3.399156 4.325895 3.834672 3.356097 2.689488 12 C 2.138360 3.341720 2.633596 4.302274 3.751326 13 O 4.124108 5.389183 5.022583 4.259178 3.782078 14 O 3.131793 3.695294 2.536965 4.930175 4.106069 15 O 4.110025 4.538523 3.522122 3.752912 2.425529 16 O 2.581054 4.469320 3.978943 5.138505 4.691347 17 C 5.422721 5.975100 4.827098 5.091964 3.678702 18 H 5.510221 6.478279 5.418082 5.739549 4.503277 19 H 5.871181 6.170356 4.774006 5.548958 3.937336 20 H 6.073985 6.485587 5.460350 5.196388 3.852052 21 C 3.958490 5.713493 4.971236 6.488786 5.817699 22 H 4.184320 5.863512 5.190008 7.016419 6.433523 23 H 4.549776 5.962818 4.916184 6.604137 5.650893 24 H 4.457533 6.464200 5.864119 7.011073 6.435334 11 12 13 14 15 11 C 0.000000 12 C 2.984962 0.000000 13 O 1.207471 3.833759 0.000000 14 O 3.819226 1.206165 4.740189 0.000000 15 O 1.376724 3.058409 2.259450 3.469911 0.000000 16 O 3.078086 1.377863 3.509119 2.262677 3.452273 17 C 2.409377 4.131013 2.679993 4.383187 1.453059 18 H 2.614143 4.167348 2.509032 4.514440 2.102611 19 H 3.246257 4.308954 3.709413 4.252925 2.000765 20 H 2.796890 5.040769 2.860587 5.367303 2.080039 21 C 4.135487 2.412486 4.405832 2.690436 4.223092 22 H 5.036845 2.761749 5.403710 2.792590 5.096652 23 H 4.105584 2.648521 4.440256 2.590655 3.850977 24 H 4.378531 3.255873 4.348169 3.731292 4.668299 16 17 18 19 20 16 O 0.000000 17 C 4.240490 0.000000 18 H 3.922348 1.095174 0.000000 19 H 4.600343 1.095526 1.816613 0.000000 20 H 5.156254 1.093928 1.801298 1.816028 0.000000 21 C 1.452653 4.620501 4.095937 4.794034 5.633677 22 H 2.084125 5.588547 5.135505 5.654110 6.627080 23 H 2.097499 4.017047 3.527241 4.003037 5.081728 24 H 1.999560 4.903148 4.177247 5.235601 5.830585 21 22 23 24 21 C 0.000000 22 H 1.094029 0.000000 23 H 1.094589 1.801614 0.000000 24 H 1.095641 1.816162 1.816234 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029076 0.821453 0.852339 2 6 0 -0.358814 1.440179 0.508229 3 6 0 0.332410 2.439242 -0.455768 4 6 0 1.705073 1.812737 -0.131637 5 1 0 1.303360 0.999614 1.917268 6 1 0 -0.829448 1.918196 1.395030 7 1 0 0.219387 3.491464 -0.173906 8 1 0 0.019435 2.335231 -1.506866 9 1 0 2.429476 2.488441 0.335501 10 1 0 2.191881 1.329913 -0.991904 11 6 0 1.247525 -0.643709 0.572178 12 6 0 -1.384094 0.559612 -0.160348 13 8 0 1.444468 -1.522332 1.376678 14 8 0 -1.844308 0.629952 -1.273043 15 8 0 1.236352 -0.889603 -0.782362 16 8 0 -1.813926 -0.379391 0.751806 17 6 0 1.444877 -2.266246 -1.197997 18 1 0 0.829477 -2.944129 -0.597029 19 1 0 1.131447 -2.247991 -2.247571 20 1 0 2.506256 -2.508039 -1.089887 21 6 0 -2.822919 -1.321467 0.299449 22 1 0 -3.770612 -0.791775 0.164526 23 1 0 -2.504340 -1.792782 -0.635695 24 1 0 -2.865810 -2.037953 1.127239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0532291 0.9038195 0.6471771 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4264430901 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000080 0.000182 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269818671292 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9935 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 0.000019269 -0.000005479 -0.000058701 2 6 -0.000054589 -0.000042870 0.000023892 3 6 0.000030429 0.000014388 -0.000002727 4 6 -0.000023466 0.000003491 0.000008326 5 1 -0.000013308 -0.000008884 -0.000007627 6 1 0.000010882 0.000007298 -0.000002300 7 1 -0.000004304 -0.000003619 0.000002806 8 1 -0.000013036 -0.000004020 -0.000006326 9 1 0.000010650 -0.000010261 -0.000007445 10 1 0.000008452 -0.000009110 0.000000845 11 6 0.000065042 0.000168911 0.000158608 12 6 0.000025607 0.000186952 -0.000049386 13 8 -0.000049353 -0.000093145 -0.000069413 14 8 -0.000002924 -0.000053404 0.000011938 15 8 0.000017679 -0.000049322 -0.000149178 16 8 0.000034802 -0.000078585 0.000049125 17 6 -0.000072379 0.000024517 0.000168828 18 1 0.000029299 -0.000000108 -0.000014637 19 1 -0.000016953 -0.000024754 -0.000011348 20 1 0.000029666 0.000003559 -0.000026957 21 6 -0.000007917 -0.000040659 -0.000041378 22 1 -0.000017669 0.000004618 -0.000007427 23 1 -0.000006951 0.000002439 0.000005629 24 1 0.000001072 0.000008048 0.000024854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186952 RMS 0.000053300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112011 RMS 0.000025736 Search for a local minimum. Step number 29 out of a maximum of 136 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 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.07D-07 DEPred=-6.89D-08 R= 4.45D+00 Trust test= 4.45D+00 RLast= 2.16D-02 DXMaxT set to 1.34D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00014 0.00025 0.00093 0.00175 0.00220 Eigenvalues --- 0.01421 0.01948 0.02301 0.02360 0.03155 Eigenvalues --- 0.03673 0.03836 0.04063 0.04130 0.04782 Eigenvalues --- 0.04936 0.04991 0.05261 0.06052 0.06117 Eigenvalues --- 0.06320 0.06488 0.08280 0.08786 0.10381 Eigenvalues --- 0.10596 0.10975 0.10990 0.12164 0.15606 Eigenvalues --- 0.15674 0.15731 0.16048 0.16248 0.17062 Eigenvalues --- 0.18740 0.19355 0.23344 0.23607 0.25674 Eigenvalues --- 0.25903 0.26920 0.27131 0.28336 0.29647 Eigenvalues --- 0.30326 0.31772 0.32248 0.32479 0.32532 Eigenvalues --- 0.32602 0.32735 0.34827 0.35696 0.36899 Eigenvalues --- 0.37178 0.37248 0.37320 0.37534 0.38851 Eigenvalues --- 0.40925 0.45413 0.51344 0.72352 0.83234 Eigenvalues --- 1.17838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-9.45439423D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.79920 -3.60411 0.28392 1.00747 -0.48648 Iteration 1 RMS(Cart)= 0.01118601 RMS(Int)= 0.00016293 Iteration 2 RMS(Cart)= 0.00016751 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94426 -0.00001 0.00006 0.00000 0.00005 2.94431 R2 2.93232 -0.00001 0.00010 -0.00003 0.00007 2.93239 R3 2.10520 0.00002 -0.00006 0.00002 -0.00004 2.10515 R4 2.84898 0.00003 -0.00007 -0.00005 -0.00012 2.84887 R5 2.93073 0.00001 -0.00013 0.00006 -0.00006 2.93066 R6 2.10126 0.00000 -0.00001 0.00001 0.00000 2.10126 R7 2.84941 0.00000 0.00000 0.00007 0.00007 2.84948 R8 2.91641 0.00000 -0.00001 0.00001 -0.00001 2.91641 R9 2.06957 -0.00001 -0.00004 0.00001 -0.00002 2.06955 R10 2.08177 -0.00001 0.00009 -0.00002 0.00007 2.08184 R11 2.06971 0.00000 0.00003 -0.00001 0.00002 2.06973 R12 2.07884 -0.00001 -0.00005 0.00002 -0.00003 2.07880 R13 2.28179 0.00010 -0.00006 0.00000 -0.00007 2.28172 R14 2.60163 -0.00006 0.00031 -0.00011 0.00020 2.60183 R15 2.27932 -0.00002 0.00002 0.00001 0.00003 2.27935 R16 2.60378 0.00010 -0.00017 -0.00001 -0.00019 2.60360 R17 2.74588 0.00011 -0.00027 0.00002 -0.00025 2.74563 R18 2.74512 -0.00001 0.00015 -0.00003 0.00012 2.74523 R19 2.06958 0.00000 -0.00011 -0.00001 -0.00013 2.06945 R20 2.07024 -0.00003 0.00012 -0.00002 0.00010 2.07034 R21 2.06722 -0.00002 0.00009 -0.00002 0.00007 2.06729 R22 2.06742 -0.00002 -0.00006 -0.00003 -0.00009 2.06733 R23 2.06847 0.00001 0.00010 0.00006 0.00016 2.06863 R24 2.07046 -0.00001 -0.00001 0.00001 0.00000 2.07046 A1 1.56512 0.00000 -0.00007 0.00003 -0.00004 1.56508 A2 1.94652 0.00000 -0.00004 0.00001 -0.00003 1.94648 A3 2.06459 0.00000 0.00021 -0.00010 0.00011 2.06469 A4 1.97877 0.00000 0.00004 -0.00002 0.00002 1.97879 A5 2.02626 0.00000 -0.00028 0.00012 -0.00016 2.02610 A6 1.87275 0.00000 0.00011 -0.00003 0.00008 1.87283 A7 1.56688 0.00000 0.00005 -0.00003 0.00002 1.56689 A8 1.95154 0.00000 -0.00009 0.00001 -0.00008 1.95146 A9 2.06204 0.00001 -0.00017 0.00002 -0.00014 2.06190 A10 1.99044 0.00000 0.00000 0.00003 0.00002 1.99046 A11 1.98630 0.00000 0.00011 -0.00003 0.00008 1.98638 A12 1.89323 -0.00001 0.00009 0.00000 0.00008 1.89331 A13 1.57516 -0.00001 0.00003 -0.00001 0.00003 1.57518 A14 1.99650 0.00000 0.00012 -0.00003 0.00010 1.99659 A15 1.98846 0.00000 -0.00011 0.00004 -0.00007 1.98839 A16 2.01282 0.00000 0.00010 -0.00003 0.00006 2.01288 A17 1.99847 0.00000 -0.00011 0.00003 -0.00008 1.99839 A18 1.88279 0.00000 -0.00002 0.00000 -0.00003 1.88277 A19 1.57583 0.00000 -0.00001 0.00000 -0.00001 1.57583 A20 1.99523 -0.00001 -0.00007 0.00003 -0.00005 1.99518 A21 1.99137 0.00000 0.00008 -0.00003 0.00005 1.99142 A22 2.01242 0.00000 -0.00001 0.00001 0.00001 2.01243 A23 1.99054 0.00000 0.00007 -0.00002 0.00005 1.99059 A24 1.88770 0.00001 -0.00005 0.00001 -0.00004 1.88767 A25 2.22306 -0.00011 0.00038 -0.00005 0.00033 2.22339 A26 1.93397 0.00005 -0.00004 -0.00001 -0.00005 1.93392 A27 2.12573 0.00006 -0.00034 0.00005 -0.00028 2.12545 A28 2.25806 0.00007 -0.00018 0.00001 -0.00018 2.25788 A29 1.89291 -0.00003 -0.00002 0.00002 0.00001 1.89291 A30 2.13107 -0.00004 0.00022 -0.00002 0.00020 2.13127 A31 2.03698 0.00005 -0.00034 -0.00005 -0.00039 2.03659 A32 2.04036 0.00006 0.00013 0.00013 0.00025 2.04061 A33 1.92711 -0.00004 -0.00055 -0.00012 -0.00067 1.92644 A34 1.78974 0.00003 -0.00047 0.00005 -0.00042 1.78932 A35 1.89692 -0.00004 0.00143 -0.00008 0.00135 1.89827 A36 1.95549 0.00000 0.00011 -0.00001 0.00010 1.95559 A37 1.93281 0.00003 -0.00046 0.00009 -0.00037 1.93244 A38 1.95622 0.00002 -0.00001 0.00006 0.00005 1.95627 A39 1.90296 -0.00002 -0.00157 -0.00059 -0.00216 1.90080 A40 1.92104 -0.00001 0.00132 0.00044 0.00176 1.92280 A41 1.78853 0.00003 0.00014 0.00018 0.00032 1.78884 A42 1.93396 0.00001 0.00001 0.00003 0.00004 1.93400 A43 1.95615 0.00000 -0.00014 -0.00005 -0.00019 1.95596 A44 1.95551 -0.00002 0.00023 -0.00002 0.00021 1.95572 D1 -0.01396 0.00000 0.00017 -0.00009 0.00008 -0.01388 D2 -2.03735 0.00000 0.00017 -0.00011 0.00006 -2.03729 D3 2.02999 0.00000 0.00028 -0.00014 0.00015 2.03013 D4 1.99499 0.00000 0.00018 -0.00010 0.00008 1.99507 D5 -0.02840 0.00000 0.00018 -0.00012 0.00006 -0.02834 D6 -2.24425 0.00000 0.00029 -0.00014 0.00015 -2.24410 D7 -2.10433 -0.00001 0.00048 -0.00022 0.00026 -2.10407 D8 2.15547 0.00000 0.00048 -0.00024 0.00024 2.15571 D9 -0.06038 0.00000 0.00059 -0.00026 0.00033 -0.06006 D10 0.01403 0.00000 -0.00017 0.00009 -0.00008 0.01395 D11 2.07560 0.00000 -0.00020 0.00012 -0.00009 2.07551 D12 -2.02206 0.00000 -0.00026 0.00012 -0.00014 -2.02221 D13 -1.96534 0.00000 -0.00010 0.00007 -0.00003 -1.96537 D14 0.09622 -0.00001 -0.00013 0.00010 -0.00004 0.09619 D15 2.28175 0.00000 -0.00019 0.00010 -0.00009 2.28166 D16 2.13754 0.00000 -0.00005 0.00003 -0.00003 2.13751 D17 -2.08408 0.00000 -0.00008 0.00005 -0.00003 -2.08411 D18 0.10145 0.00000 -0.00014 0.00005 -0.00009 0.10136 D19 -2.00395 0.00000 -0.00192 0.00125 -0.00068 -2.00462 D20 1.16890 0.00000 -0.00181 0.00128 -0.00054 1.16836 D21 2.44907 0.00000 -0.00178 0.00119 -0.00058 2.44848 D22 -0.66127 0.00000 -0.00167 0.00122 -0.00044 -0.66172 D23 0.21552 0.00000 -0.00172 0.00115 -0.00056 0.21496 D24 -2.89482 0.00000 -0.00161 0.00118 -0.00042 -2.89524 D25 0.01404 0.00000 -0.00017 0.00009 -0.00008 0.01396 D26 -2.04794 0.00000 -0.00033 0.00014 -0.00019 -2.04813 D27 2.05799 0.00000 -0.00030 0.00013 -0.00017 2.05782 D28 2.00200 0.00000 -0.00025 0.00010 -0.00015 2.00185 D29 -0.05998 0.00000 -0.00040 0.00014 -0.00026 -0.06024 D30 -2.23723 0.00000 -0.00038 0.00013 -0.00024 -2.23747 D31 -2.09645 -0.00001 -0.00004 0.00009 0.00005 -2.09640 D32 2.12476 -0.00001 -0.00019 0.00014 -0.00006 2.12470 D33 -0.05249 -0.00001 -0.00017 0.00013 -0.00004 -0.05254 D34 -1.97414 0.00000 -0.00073 0.00055 -0.00018 -1.97432 D35 1.21890 0.00000 -0.00125 0.00037 -0.00088 1.21801 D36 -0.17006 0.00000 -0.00070 0.00051 -0.00019 -0.17025 D37 3.02298 0.00000 -0.00122 0.00033 -0.00089 3.02209 D38 2.06557 -0.00001 -0.00055 0.00052 -0.00003 2.06554 D39 -1.02458 -0.00001 -0.00107 0.00034 -0.00073 -1.02531 D40 -0.01410 0.00000 0.00017 -0.00009 0.00008 -0.01402 D41 -2.06051 0.00000 0.00026 -0.00013 0.00014 -2.06038 D42 2.02274 0.00000 0.00027 -0.00013 0.00014 2.02288 D43 2.03350 0.00000 0.00035 -0.00014 0.00022 2.03372 D44 -0.01292 0.00000 0.00044 -0.00017 0.00028 -0.01264 D45 -2.21285 0.00000 0.00045 -0.00017 0.00028 -2.21257 D46 -2.04916 0.00000 0.00030 -0.00014 0.00016 -2.04900 D47 2.18761 0.00000 0.00039 -0.00018 0.00022 2.18783 D48 -0.01232 0.00000 0.00040 -0.00018 0.00022 -0.01210 D49 3.13486 0.00001 0.00008 0.00023 0.00031 3.13517 D50 0.02249 0.00001 0.00017 0.00026 0.00042 0.02291 D51 3.13070 0.00000 -0.00090 -0.00034 -0.00124 3.12946 D52 0.03604 0.00000 -0.00136 -0.00051 -0.00186 0.03418 D53 0.80282 0.00000 0.01581 0.00025 0.01606 0.81888 D54 2.88919 0.00000 0.01543 0.00021 0.01564 2.90483 D55 -1.32045 0.00002 0.01581 0.00027 0.01607 -1.30438 D56 -1.22098 0.00000 -0.02393 -0.00849 -0.03242 -1.25340 D57 0.90379 -0.00001 -0.02409 -0.00855 -0.03264 0.87115 D58 2.98670 -0.00001 -0.02314 -0.00827 -0.03141 2.95529 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.057121 0.001800 NO RMS Displacement 0.011192 0.001200 NO Predicted change in Energy=-3.358055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158430 0.234237 0.098862 2 6 0 0.396374 0.156835 0.163304 3 6 0 0.474579 1.694454 -0.023003 4 6 0 -1.066053 1.774489 -0.065548 5 1 0 -1.556395 -0.283535 -0.803652 6 1 0 0.816644 -0.424451 -0.686336 7 1 0 0.985770 2.013907 -0.937335 8 1 0 0.936311 2.224394 0.825308 9 1 0 -1.489411 2.154314 -1.001542 10 1 0 -1.508647 2.342356 0.766174 11 6 0 -1.948317 -0.259749 1.284096 12 6 0 1.031612 -0.334862 1.439396 13 8 0 -2.700968 -1.203141 1.321919 14 8 0 1.713557 0.263267 2.234424 15 8 0 -1.741139 0.546970 2.380428 16 8 0 0.766381 -1.680702 1.568250 17 6 0 -2.451195 0.190070 3.596750 18 1 0 -2.352115 -0.882300 3.795409 19 1 0 -1.944108 0.797293 4.354663 20 1 0 -3.503453 0.467248 3.484124 21 6 0 1.311416 -2.349487 2.737030 22 1 0 2.394854 -2.443819 2.618443 23 1 0 1.066973 -1.785515 3.642841 24 1 0 0.808076 -3.322283 2.709700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558063 0.000000 3 C 2.194039 1.550839 0.000000 4 C 1.551754 2.192686 1.543296 0.000000 5 H 1.114000 2.223114 2.940529 2.240691 0.000000 6 H 2.225158 1.111939 2.246504 2.960619 2.380112 7 H 2.972966 2.237748 1.095157 2.242167 3.429098 8 H 2.979327 2.237092 1.101664 2.237297 3.893173 9 H 2.237662 2.983785 2.241933 1.095254 2.446785 10 H 2.238776 2.961259 2.230642 1.100056 3.059728 11 C 1.507555 2.631975 3.376070 2.595776 2.124349 12 C 2.630055 1.507881 2.562620 3.333829 3.425154 13 O 2.437487 3.575674 4.504328 3.669372 2.583364 14 O 3.579075 2.456794 2.946073 3.911508 4.496830 15 O 2.375477 3.104320 3.464478 2.818748 3.295790 16 O 3.087230 2.342503 3.742849 4.238568 3.601844 17 C 3.729398 4.460751 4.891415 4.223911 4.515363 18 H 4.041781 4.671849 5.404640 4.859987 4.705640 19 H 4.364190 4.843090 5.081231 4.611307 5.284574 20 H 4.124732 5.131554 5.443410 4.499996 4.768619 21 C 4.442488 3.707157 4.967045 5.523946 5.002891 22 H 5.113325 4.096953 5.271622 6.080773 5.655963 23 H 4.646677 4.040990 5.089159 5.565571 5.376737 24 H 4.830368 4.331038 5.722459 6.098479 5.212327 6 7 8 9 10 6 H 0.000000 7 H 2.457071 0.000000 8 H 3.052174 1.775855 0.000000 9 H 3.473798 2.479991 3.037501 0.000000 10 H 3.895123 3.038411 2.448516 1.777793 0.000000 11 C 3.399227 4.325869 3.834388 3.355955 2.689331 12 C 2.138451 3.341806 2.633624 4.302294 3.751485 13 O 4.124686 5.389403 5.022391 4.258972 3.781670 14 O 3.131812 3.695196 2.536876 4.930166 4.106211 15 O 4.109861 4.538225 3.521489 3.752951 2.425547 16 O 2.581443 4.469477 3.978770 5.138071 4.690850 17 C 5.422290 5.974700 4.826444 5.091911 3.678707 18 H 5.507876 6.475211 5.411727 5.742475 4.504010 19 H 5.875890 6.170055 4.773864 5.544112 3.931170 20 H 6.070511 6.488033 5.465196 5.198437 3.857788 21 C 3.958534 5.713686 4.971496 6.488896 5.818111 22 H 4.182122 5.873703 5.209116 7.023861 6.447921 23 H 4.544989 5.951489 4.902544 6.605123 5.652288 24 H 4.464366 6.465862 5.859437 7.003204 6.421264 11 12 13 14 15 11 C 0.000000 12 C 2.984919 0.000000 13 O 1.207436 3.834040 0.000000 14 O 3.819161 1.206182 4.740364 0.000000 15 O 1.376831 3.057992 2.259337 3.469399 0.000000 16 O 3.077245 1.377765 3.508739 2.262730 3.451060 17 C 2.409064 4.130336 2.679231 4.382516 1.452927 18 H 2.618648 4.159338 2.518490 4.503186 2.101970 19 H 3.247420 4.316881 3.711080 4.261351 2.000365 20 H 2.790536 5.038959 2.847686 5.368477 2.080926 21 C 4.135684 2.412645 4.406344 2.690876 4.223117 22 H 5.041208 2.774216 5.402559 2.817791 5.109589 23 H 4.121119 2.638335 4.463543 2.568894 3.862599 24 H 4.359950 3.253971 4.327827 3.728532 4.645216 16 17 18 19 20 16 O 0.000000 17 C 4.238797 0.000000 18 H 3.914422 1.095107 0.000000 19 H 4.609914 1.095577 1.816664 0.000000 20 H 5.149344 1.093965 1.801043 1.816129 0.000000 21 C 1.452715 4.620142 4.085861 4.808055 5.628064 22 H 2.082588 5.601664 5.133936 5.687341 6.634285 23 H 2.098873 4.035167 3.539667 4.030410 5.097934 24 H 1.999859 4.873021 4.137522 5.220280 5.792198 21 22 23 24 21 C 0.000000 22 H 1.093983 0.000000 23 H 1.094673 1.801671 0.000000 24 H 1.095641 1.816009 1.816434 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029489 0.820764 0.852462 2 6 0 -0.357986 1.440466 0.508308 3 6 0 0.333920 2.439060 -0.455631 4 6 0 1.706182 1.811728 -0.131416 5 1 0 1.303781 0.998659 1.917410 6 1 0 -0.828262 1.918753 1.395151 7 1 0 0.221503 3.491381 -0.173935 8 1 0 0.020970 2.335109 -1.506783 9 1 0 2.430935 2.486965 0.335884 10 1 0 2.192843 1.328716 -0.991639 11 6 0 1.247189 -0.644394 0.572034 12 6 0 -1.383768 0.560411 -0.160256 13 8 0 1.444187 -1.523434 1.376014 14 8 0 -1.843898 0.631189 -1.272977 15 8 0 1.235411 -0.890050 -0.782653 16 8 0 -1.813323 -0.378915 0.751548 17 6 0 1.442815 -2.266802 -1.198026 18 1 0 0.814670 -2.942015 -0.607450 19 1 0 1.144705 -2.244368 -2.252026 20 1 0 2.500933 -2.515845 -1.075051 21 6 0 -2.823896 -1.319769 0.299976 22 1 0 -3.777999 -0.794060 0.199391 23 1 0 -2.524040 -1.767202 -0.653019 24 1 0 -2.842718 -2.055199 1.111899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0532799 0.9039524 0.6472218 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4357897555 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000112 0.000296 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269819286907 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9935 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 0.000029533 0.000019074 -0.000082205 2 6 -0.000077696 -0.000072423 0.000032694 3 6 0.000037120 0.000033326 0.000025063 4 6 -0.000024906 -0.000009424 -0.000015013 5 1 -0.000018604 -0.000011679 -0.000014884 6 1 0.000017999 0.000009064 0.000004302 7 1 -0.000005238 -0.000007206 -0.000001326 8 1 -0.000015708 -0.000008857 -0.000018764 9 1 0.000014803 -0.000011488 -0.000004074 10 1 0.000008694 -0.000009257 0.000007804 11 6 0.000097487 0.000206183 0.000228255 12 6 0.000021801 0.000254045 -0.000084437 13 8 -0.000070712 -0.000126977 -0.000099101 14 8 0.000005484 -0.000064353 0.000014671 15 8 0.000017343 -0.000050811 -0.000226453 16 8 0.000052216 -0.000106516 0.000085175 17 6 -0.000103340 0.000032067 0.000255396 18 1 0.000044458 -0.000003668 -0.000015938 19 1 -0.000026525 -0.000044023 -0.000016211 20 1 0.000041493 0.000015243 -0.000039636 21 6 -0.000019705 -0.000054538 -0.000079110 22 1 -0.000013902 0.000004236 -0.000008899 23 1 -0.000018791 0.000003551 0.000012572 24 1 0.000006695 0.000004432 0.000040117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255396 RMS 0.000075615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175265 RMS 0.000037170 Search for a local minimum. Step number 30 out of a maximum of 136 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 19 20 21 22 23 24 25 26 27 28 29 30 DE= -6.16D-07 DEPred=-3.36D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 6.23D-02 DXMaxT set to 1.34D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00013 0.00019 0.00092 0.00175 0.00220 Eigenvalues --- 0.01426 0.01950 0.02301 0.02363 0.03154 Eigenvalues --- 0.03674 0.03837 0.04089 0.04139 0.04785 Eigenvalues --- 0.04934 0.04990 0.05252 0.06031 0.06122 Eigenvalues --- 0.06333 0.06506 0.08280 0.08774 0.10382 Eigenvalues --- 0.10602 0.10976 0.10990 0.12154 0.15569 Eigenvalues --- 0.15682 0.15725 0.16055 0.16245 0.17158 Eigenvalues --- 0.18735 0.19335 0.23127 0.23372 0.25671 Eigenvalues --- 0.25893 0.26830 0.27125 0.28352 0.29620 Eigenvalues --- 0.30314 0.31781 0.32267 0.32472 0.32532 Eigenvalues --- 0.32600 0.32745 0.34614 0.35729 0.36887 Eigenvalues --- 0.37179 0.37250 0.37324 0.37519 0.38845 Eigenvalues --- 0.40936 0.45438 0.51468 0.72320 0.83203 Eigenvalues --- 1.11266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.73635885D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34580 -1.82635 -2.28871 3.08058 -0.31133 Iteration 1 RMS(Cart)= 0.00848777 RMS(Int)= 0.00008773 Iteration 2 RMS(Cart)= 0.00009018 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94431 -0.00001 -0.00007 0.00000 -0.00007 2.94424 R2 2.93239 -0.00002 -0.00002 -0.00002 -0.00004 2.93235 R3 2.10515 0.00002 0.00002 0.00003 0.00005 2.10520 R4 2.84887 0.00006 0.00012 0.00006 0.00018 2.84905 R5 2.93066 0.00001 -0.00002 0.00005 0.00003 2.93069 R6 2.10126 0.00000 0.00006 -0.00002 0.00004 2.10130 R7 2.84948 -0.00002 -0.00011 -0.00002 -0.00012 2.84936 R8 2.91641 0.00000 0.00007 -0.00003 0.00004 2.91645 R9 2.06955 0.00000 -0.00005 0.00002 -0.00002 2.06953 R10 2.08184 -0.00003 -0.00001 -0.00004 -0.00005 2.08179 R11 2.06973 -0.00001 0.00002 -0.00002 0.00000 2.06973 R12 2.07880 0.00000 -0.00008 0.00005 -0.00003 2.07877 R13 2.28172 0.00014 0.00012 0.00000 0.00012 2.28184 R14 2.60183 -0.00007 -0.00028 0.00000 -0.00027 2.60156 R15 2.27935 -0.00002 -0.00006 0.00003 -0.00003 2.27932 R16 2.60360 0.00015 0.00023 -0.00003 0.00020 2.60380 R17 2.74563 0.00018 0.00032 0.00005 0.00037 2.74601 R18 2.74523 -0.00003 -0.00007 -0.00001 -0.00008 2.74515 R19 2.06945 0.00000 -0.00007 -0.00002 -0.00009 2.06936 R20 2.07034 -0.00005 -0.00012 -0.00002 -0.00014 2.07020 R21 2.06729 -0.00003 -0.00007 0.00002 -0.00005 2.06725 R22 2.06733 -0.00001 -0.00013 0.00005 -0.00008 2.06724 R23 2.06863 0.00002 0.00016 0.00004 0.00020 2.06883 R24 2.07046 -0.00001 -0.00005 0.00002 -0.00003 2.07043 A1 1.56508 0.00001 0.00000 0.00002 0.00002 1.56510 A2 1.94648 0.00000 0.00018 -0.00007 0.00011 1.94659 A3 2.06469 -0.00001 -0.00002 -0.00010 -0.00012 2.06457 A4 1.97879 0.00000 0.00013 -0.00007 0.00006 1.97885 A5 2.02610 0.00001 -0.00019 0.00023 0.00004 2.02614 A6 1.87283 0.00000 -0.00007 -0.00001 -0.00008 1.87275 A7 1.56689 0.00000 0.00005 -0.00003 0.00002 1.56692 A8 1.95146 0.00000 -0.00002 0.00005 0.00004 1.95150 A9 2.06190 0.00002 0.00018 0.00002 0.00020 2.06210 A10 1.99046 0.00000 -0.00024 0.00009 -0.00015 1.99031 A11 1.98638 0.00000 0.00015 -0.00011 0.00004 1.98642 A12 1.89331 -0.00001 -0.00010 -0.00002 -0.00012 1.89319 A13 1.57518 -0.00001 -0.00004 0.00000 -0.00004 1.57514 A14 1.99659 0.00000 0.00008 -0.00009 -0.00001 1.99658 A15 1.98839 0.00000 -0.00004 0.00007 0.00003 1.98842 A16 2.01288 0.00000 0.00008 -0.00007 0.00001 2.01289 A17 1.99839 0.00000 -0.00015 0.00010 -0.00005 1.99834 A18 1.88277 0.00000 0.00005 0.00000 0.00005 1.88282 A19 1.57583 0.00001 0.00000 0.00001 0.00001 1.57584 A20 1.99518 -0.00001 -0.00015 0.00009 -0.00006 1.99512 A21 1.99142 0.00000 0.00005 -0.00005 0.00001 1.99143 A22 2.01243 0.00000 -0.00016 0.00005 -0.00012 2.01231 A23 1.99059 -0.00001 0.00003 -0.00004 -0.00002 1.99057 A24 1.88767 0.00001 0.00018 -0.00004 0.00014 1.88781 A25 2.22339 -0.00015 -0.00060 0.00003 -0.00057 2.22282 A26 1.93392 0.00007 0.00037 -0.00005 0.00032 1.93423 A27 2.12545 0.00009 0.00023 0.00001 0.00024 2.12569 A28 2.25788 0.00009 0.00046 -0.00009 0.00037 2.25825 A29 1.89291 -0.00003 -0.00028 0.00002 -0.00026 1.89266 A30 2.13127 -0.00006 -0.00016 0.00006 -0.00010 2.13117 A31 2.03659 0.00008 -0.00008 -0.00002 -0.00009 2.03650 A32 2.04061 0.00010 0.00041 0.00017 0.00058 2.04119 A33 1.92644 -0.00005 -0.00072 -0.00028 -0.00100 1.92543 A34 1.78932 0.00005 -0.00014 -0.00003 -0.00016 1.78916 A35 1.89827 -0.00007 0.00035 0.00027 0.00062 1.89889 A36 1.95559 -0.00001 0.00006 -0.00008 -0.00002 1.95557 A37 1.93244 0.00005 0.00016 0.00009 0.00025 1.93269 A38 1.95627 0.00002 0.00025 0.00002 0.00028 1.95654 A39 1.90080 -0.00002 -0.00153 -0.00012 -0.00165 1.89916 A40 1.92280 -0.00002 0.00117 0.00001 0.00118 1.92398 A41 1.78884 0.00006 0.00043 0.00022 0.00064 1.78949 A42 1.93400 0.00001 0.00006 0.00006 0.00012 1.93412 A43 1.95596 0.00000 -0.00004 -0.00007 -0.00011 1.95585 A44 1.95572 -0.00003 -0.00008 -0.00009 -0.00018 1.95554 D1 -0.01388 0.00000 0.00059 -0.00021 0.00038 -0.01350 D2 -2.03729 0.00001 0.00084 -0.00031 0.00053 -2.03676 D3 2.03013 0.00000 0.00085 -0.00035 0.00050 2.03063 D4 1.99507 0.00000 0.00077 -0.00029 0.00048 1.99555 D5 -0.02834 0.00000 0.00102 -0.00039 0.00063 -0.02771 D6 -2.24410 0.00000 0.00103 -0.00043 0.00059 -2.24351 D7 -2.10407 -0.00001 0.00082 -0.00046 0.00036 -2.10371 D8 2.15571 0.00000 0.00107 -0.00055 0.00051 2.15622 D9 -0.06006 -0.00001 0.00107 -0.00060 0.00048 -0.05958 D10 0.01395 0.00000 -0.00060 0.00021 -0.00038 0.01357 D11 2.07551 0.00000 -0.00081 0.00029 -0.00052 2.07499 D12 -2.02221 0.00000 -0.00064 0.00027 -0.00037 -2.02258 D13 -1.96537 -0.00001 -0.00082 0.00029 -0.00053 -1.96590 D14 0.09619 -0.00001 -0.00104 0.00037 -0.00067 0.09552 D15 2.28166 0.00000 -0.00087 0.00035 -0.00052 2.28114 D16 2.13751 0.00000 -0.00067 0.00017 -0.00050 2.13701 D17 -2.08411 -0.00001 -0.00089 0.00025 -0.00064 -2.08475 D18 0.10136 0.00000 -0.00072 0.00023 -0.00049 0.10087 D19 -2.00462 0.00000 -0.00148 0.00157 0.00010 -2.00453 D20 1.16836 0.00001 -0.00143 0.00175 0.00032 1.16868 D21 2.44848 0.00000 -0.00134 0.00146 0.00012 2.44861 D22 -0.66172 0.00000 -0.00130 0.00164 0.00034 -0.66137 D23 0.21496 0.00000 -0.00131 0.00139 0.00008 0.21504 D24 -2.89524 0.00000 -0.00127 0.00157 0.00030 -2.89494 D25 0.01396 0.00000 -0.00060 0.00021 -0.00039 0.01358 D26 -2.04813 0.00001 -0.00068 0.00031 -0.00037 -2.04850 D27 2.05782 0.00000 -0.00079 0.00034 -0.00045 2.05737 D28 2.00185 0.00000 -0.00064 0.00028 -0.00036 2.00149 D29 -0.06024 0.00001 -0.00072 0.00038 -0.00035 -0.06058 D30 -2.23747 0.00000 -0.00083 0.00040 -0.00043 -2.23790 D31 -2.09640 -0.00002 -0.00086 0.00023 -0.00063 -2.09703 D32 2.12470 -0.00001 -0.00095 0.00033 -0.00061 2.12408 D33 -0.05254 -0.00002 -0.00106 0.00036 -0.00070 -0.05324 D34 -1.97432 0.00000 -0.00073 0.00065 -0.00008 -1.97440 D35 1.21801 0.00000 -0.00118 0.00080 -0.00038 1.21763 D36 -0.17025 0.00000 -0.00046 0.00056 0.00010 -0.17015 D37 3.02209 0.00001 -0.00091 0.00070 -0.00021 3.02188 D38 2.06554 -0.00001 -0.00076 0.00058 -0.00018 2.06536 D39 -1.02531 -0.00001 -0.00121 0.00072 -0.00049 -1.02580 D40 -0.01402 0.00000 0.00060 -0.00021 0.00039 -0.01363 D41 -2.06038 0.00000 0.00081 -0.00033 0.00048 -2.05990 D42 2.02288 0.00000 0.00067 -0.00027 0.00039 2.02328 D43 2.03372 0.00000 0.00068 -0.00033 0.00035 2.03407 D44 -0.01264 0.00000 0.00089 -0.00045 0.00044 -0.01220 D45 -2.21257 -0.00001 0.00075 -0.00039 0.00036 -2.21221 D46 -2.04900 0.00000 0.00070 -0.00031 0.00039 -2.04861 D47 2.18783 0.00000 0.00090 -0.00042 0.00048 2.18830 D48 -0.01210 0.00000 0.00076 -0.00037 0.00039 -0.01171 D49 3.13517 0.00001 0.00059 0.00007 0.00067 3.13583 D50 0.02291 0.00001 0.00065 0.00024 0.00089 0.02380 D51 3.12946 0.00000 -0.00069 -0.00003 -0.00071 3.12875 D52 0.03418 0.00001 -0.00112 0.00011 -0.00101 0.03317 D53 0.81888 0.00000 0.00878 0.00473 0.01351 0.83239 D54 2.90483 0.00000 0.00844 0.00449 0.01293 2.91776 D55 -1.30438 0.00001 0.00881 0.00462 0.01343 -1.29095 D56 -1.25340 0.00001 -0.02266 -0.00087 -0.02353 -1.27693 D57 0.87115 0.00000 -0.02283 -0.00086 -0.02370 0.84745 D58 2.95529 -0.00001 -0.02216 -0.00085 -0.02300 2.93229 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.041795 0.001800 NO RMS Displacement 0.008490 0.001200 NO Predicted change in Energy=-6.422299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157901 0.234632 0.098861 2 6 0 0.396861 0.157787 0.164078 3 6 0 0.474632 1.695500 -0.021774 4 6 0 -1.066018 1.774877 -0.065673 5 1 0 -1.555368 -0.283446 -0.803727 6 1 0 0.817835 -0.422986 -0.685590 7 1 0 0.986499 2.015365 -0.935569 8 1 0 0.935319 2.225426 0.827077 9 1 0 -1.488606 2.154326 -1.002166 10 1 0 -1.509554 2.342670 0.765576 11 6 0 -1.948092 -0.259601 1.283910 12 6 0 1.031868 -0.334109 1.440132 13 8 0 -2.700222 -1.203523 1.320891 14 8 0 1.713371 0.263612 2.235822 15 8 0 -1.742264 0.547195 2.380258 16 8 0 0.766572 -1.680109 1.568326 17 6 0 -2.452356 0.189127 3.596452 18 1 0 -2.339902 -0.880675 3.801481 19 1 0 -1.955275 0.807117 4.352180 20 1 0 -3.507686 0.452113 3.478892 21 6 0 1.311708 -2.350318 2.736188 22 1 0 2.391579 -2.465666 2.604753 23 1 0 1.089090 -1.775545 3.640965 24 1 0 0.790226 -3.313780 2.722363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558025 0.000000 3 C 2.194049 1.550854 0.000000 4 C 1.551731 2.192665 1.543318 0.000000 5 H 1.114024 2.223180 2.940846 2.240732 0.000000 6 H 2.225165 1.111959 2.246424 2.960372 2.380235 7 H 2.973131 2.237743 1.095146 2.242182 3.429723 8 H 2.979115 2.237104 1.101636 2.237263 3.893261 9 H 2.237600 2.983501 2.241873 1.095254 2.446747 10 H 2.238748 2.961407 2.230637 1.100040 3.059623 11 C 1.507650 2.631928 3.375918 2.595869 2.124389 12 C 2.630126 1.507816 2.562614 3.334126 3.425093 13 O 2.437294 3.575375 4.504085 3.669340 2.582874 14 O 3.579335 2.456933 2.946441 3.912263 4.496974 15 O 2.375699 3.104666 3.464533 2.819059 3.295854 16 O 3.086933 2.342320 3.742777 4.238546 3.601209 17 C 3.729722 4.460965 4.891623 4.224654 4.515472 18 H 4.043566 4.668937 5.401440 4.861031 4.709577 19 H 4.365119 4.847099 5.081845 4.609205 5.285133 20 H 4.122305 5.130313 5.446056 4.502821 4.763761 21 C 4.442570 3.707194 4.967463 5.524604 5.002308 22 H 5.115654 4.101012 5.280968 6.088379 5.653159 23 H 4.651481 4.038031 5.083440 5.566790 5.382824 24 H 4.823815 4.330281 5.720382 6.092062 5.207499 6 7 8 9 10 6 H 0.000000 7 H 2.456928 0.000000 8 H 3.052221 1.775856 0.000000 9 H 3.473101 2.479897 3.037531 0.000000 10 H 3.895058 3.038306 2.448454 1.777870 0.000000 11 C 3.399409 4.325897 3.833812 3.356236 2.689387 12 C 2.138318 3.341563 2.633700 4.302315 3.752199 13 O 4.124552 5.389320 5.021823 4.259080 3.781739 14 O 3.131780 3.695227 2.537448 4.930722 4.107475 15 O 4.110327 4.538324 3.521119 3.753399 2.425919 16 O 2.581303 4.469272 3.978836 5.137719 4.691259 17 C 5.422612 5.974955 4.826209 5.092947 3.679740 18 H 5.505869 6.472375 5.405739 5.745516 4.505125 19 H 5.880682 6.170429 4.774253 5.540918 3.926872 20 H 6.067854 6.490680 5.469648 5.201355 3.863783 21 C 3.958167 5.713734 4.972304 6.489135 5.819533 22 H 4.180379 5.881137 5.223712 7.029227 6.459218 23 H 4.541153 5.943583 4.893810 6.606593 5.655131 24 H 4.468959 6.466744 5.856276 6.997527 6.411975 11 12 13 14 15 11 C 0.000000 12 C 2.984983 0.000000 13 O 1.207500 3.833875 0.000000 14 O 3.819188 1.206166 4.740188 0.000000 15 O 1.376686 3.058814 2.259415 3.470258 0.000000 16 O 3.077034 1.377873 3.508136 2.262748 3.451721 17 C 2.409043 4.130776 2.679383 4.382938 1.453125 18 H 2.622481 4.152534 2.527328 4.493295 2.101394 19 H 3.248418 4.324979 3.712995 4.270051 2.000352 20 H 2.785106 5.038079 2.837270 5.370306 2.081526 21 C 4.136002 2.413125 4.406108 2.691529 4.224809 22 H 5.044214 2.783647 5.400717 2.836377 5.120194 23 H 4.132586 2.631478 4.479825 2.553881 3.873121 24 H 4.346901 3.252837 4.312833 3.726479 4.630083 16 17 18 19 20 16 O 0.000000 17 C 4.238967 0.000000 18 H 3.908485 1.095061 0.000000 19 H 4.620020 1.095502 1.816548 0.000000 20 H 5.144504 1.093939 1.801140 1.816215 0.000000 21 C 1.452672 4.621365 4.077862 4.822240 5.624214 22 H 2.081329 5.612050 5.131401 5.714871 6.639193 23 H 2.099752 4.050155 3.547471 4.055136 5.110683 24 H 2.000310 4.852703 4.108795 5.213048 5.764229 21 22 23 24 21 C 0.000000 22 H 1.093939 0.000000 23 H 1.094780 1.801799 0.000000 24 H 1.095625 1.815891 1.816402 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029262 0.820603 0.852698 2 6 0 -0.357987 1.440395 0.507964 3 6 0 0.334376 2.438958 -0.455702 4 6 0 1.706529 1.811879 -0.130435 5 1 0 1.303010 0.997999 1.917894 6 1 0 -0.828570 1.918874 1.394566 7 1 0 0.221593 3.491290 -0.174242 8 1 0 0.022211 2.334751 -1.507032 9 1 0 2.430618 2.487274 0.337663 10 1 0 2.194006 1.329141 -0.990330 11 6 0 1.246968 -0.644571 0.571843 12 6 0 -1.383758 0.560641 -0.160868 13 8 0 1.443319 -1.523525 1.376170 14 8 0 -1.843810 0.631188 -1.273617 15 8 0 1.236366 -0.890074 -0.782734 16 8 0 -1.813325 -0.378778 0.750998 17 6 0 1.443113 -2.267183 -1.197944 18 1 0 0.803339 -2.939670 -0.616904 19 1 0 1.159116 -2.241324 -2.255678 20 1 0 2.498128 -2.522004 -1.061148 21 6 0 -2.824588 -1.319339 0.300500 22 1 0 -3.782945 -0.797361 0.224393 23 1 0 -2.538285 -1.749785 -0.664533 24 1 0 -2.826119 -2.067967 1.100467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0532098 0.9038028 0.6471515 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4231183324 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 0.000077 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269819993003 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9935 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 0.000012376 0.000013825 -0.000042048 2 6 -0.000043756 -0.000039483 0.000013584 3 6 0.000017074 0.000023865 0.000018996 4 6 -0.000011438 -0.000011894 -0.000009119 5 1 -0.000009878 -0.000005642 -0.000003446 6 1 0.000008494 0.000003586 0.000000760 7 1 -0.000001744 -0.000003124 -0.000004083 8 1 -0.000007517 -0.000005172 -0.000012393 9 1 0.000006658 -0.000004810 -0.000000152 10 1 0.000002113 -0.000003265 0.000005014 11 6 0.000044983 0.000098298 0.000117658 12 6 0.000014289 0.000120693 -0.000032128 13 8 -0.000027235 -0.000054124 -0.000049828 14 8 0.000003918 -0.000033526 0.000007801 15 8 0.000009945 -0.000023206 -0.000118667 16 8 0.000027126 -0.000062699 0.000052192 17 6 -0.000058362 0.000007384 0.000123333 18 1 0.000023461 0.000000684 -0.000008534 19 1 -0.000010681 -0.000021940 -0.000009968 20 1 0.000024049 0.000009503 -0.000020730 21 6 -0.000013522 -0.000012449 -0.000051689 22 1 -0.000002736 -0.000000919 -0.000003382 23 1 -0.000011157 0.000000500 0.000008089 24 1 0.000003540 0.000003917 0.000018740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123333 RMS 0.000037902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081988 RMS 0.000017757 Search for a local minimum. Step number 31 out of a maximum of 136 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 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -7.06D-07 DEPred=-6.42D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.68D-02 DXMaxT set to 1.34D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00013 0.00022 0.00095 0.00175 0.00217 Eigenvalues --- 0.01424 0.01947 0.02298 0.02360 0.03154 Eigenvalues --- 0.03676 0.03855 0.04104 0.04158 0.04787 Eigenvalues --- 0.04934 0.04982 0.05245 0.05983 0.06130 Eigenvalues --- 0.06296 0.06483 0.08278 0.08795 0.10378 Eigenvalues --- 0.10596 0.10842 0.10990 0.12170 0.15167 Eigenvalues --- 0.15693 0.15721 0.16055 0.16083 0.16722 Eigenvalues --- 0.18191 0.19298 0.20207 0.23354 0.25233 Eigenvalues --- 0.25750 0.25909 0.27128 0.28311 0.28541 Eigenvalues --- 0.30230 0.30492 0.31801 0.32284 0.32500 Eigenvalues --- 0.32532 0.32603 0.32789 0.35687 0.36873 Eigenvalues --- 0.37156 0.37203 0.37260 0.37334 0.38148 Eigenvalues --- 0.40973 0.41743 0.45955 0.55411 0.83208 Eigenvalues --- 0.86084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.22467961D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52986 -0.16800 -1.63591 1.10685 0.16720 Iteration 1 RMS(Cart)= 0.00342194 RMS(Int)= 0.00001596 Iteration 2 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94424 0.00000 -0.00008 -0.00001 -0.00008 2.94416 R2 2.93235 -0.00002 -0.00006 -0.00003 -0.00009 2.93226 R3 2.10520 0.00001 0.00005 -0.00001 0.00003 2.10524 R4 2.84905 0.00002 0.00015 -0.00002 0.00012 2.84917 R5 2.93069 0.00001 0.00007 0.00001 0.00007 2.93076 R6 2.10130 0.00000 0.00003 0.00000 0.00004 2.10134 R7 2.84936 0.00000 -0.00008 0.00002 -0.00006 2.84930 R8 2.91645 0.00000 0.00004 0.00000 0.00004 2.91649 R9 2.06953 0.00000 -0.00001 0.00001 0.00000 2.06953 R10 2.08179 -0.00002 -0.00006 -0.00001 -0.00008 2.08171 R11 2.06973 0.00000 -0.00001 0.00000 -0.00001 2.06972 R12 2.07877 0.00000 -0.00001 0.00001 -0.00001 2.07877 R13 2.28184 0.00006 0.00011 0.00000 0.00011 2.28195 R14 2.60156 -0.00005 -0.00033 0.00001 -0.00031 2.60124 R15 2.27932 -0.00001 -0.00003 0.00000 -0.00003 2.27929 R16 2.60380 0.00007 0.00022 0.00000 0.00022 2.60402 R17 2.74601 0.00008 0.00036 0.00001 0.00037 2.74638 R18 2.74515 -0.00003 -0.00011 -0.00004 -0.00015 2.74500 R19 2.06936 0.00000 -0.00002 -0.00001 -0.00002 2.06934 R20 2.07020 -0.00002 -0.00015 0.00001 -0.00014 2.07006 R21 2.06725 -0.00002 -0.00008 -0.00001 -0.00008 2.06716 R22 2.06724 0.00000 -0.00006 0.00002 -0.00003 2.06721 R23 2.06883 0.00001 0.00011 0.00001 0.00012 2.06896 R24 2.07043 -0.00001 -0.00002 0.00000 -0.00003 2.07040 A1 1.56510 0.00001 0.00004 0.00001 0.00005 1.56515 A2 1.94659 0.00000 0.00010 0.00003 0.00013 1.94672 A3 2.06457 -0.00001 -0.00015 -0.00001 -0.00016 2.06441 A4 1.97885 0.00000 0.00005 0.00002 0.00007 1.97892 A5 2.02614 0.00000 0.00008 -0.00003 0.00006 2.02620 A6 1.87275 0.00000 -0.00010 -0.00001 -0.00011 1.87265 A7 1.56692 0.00000 0.00001 -0.00001 0.00000 1.56691 A8 1.95150 0.00000 0.00004 0.00000 0.00003 1.95153 A9 2.06210 0.00001 0.00021 0.00002 0.00023 2.06233 A10 1.99031 0.00000 -0.00013 -0.00001 -0.00014 1.99017 A11 1.98642 0.00000 0.00002 0.00000 0.00002 1.98644 A12 1.89319 -0.00001 -0.00012 0.00000 -0.00012 1.89307 A13 1.57514 -0.00001 -0.00004 0.00000 -0.00005 1.57509 A14 1.99658 0.00000 -0.00003 -0.00002 -0.00005 1.99653 A15 1.98842 0.00000 0.00005 0.00000 0.00005 1.98848 A16 2.01289 0.00000 -0.00002 -0.00001 -0.00003 2.01286 A17 1.99834 0.00000 -0.00001 0.00002 0.00001 1.99835 A18 1.88282 0.00000 0.00005 0.00000 0.00005 1.88287 A19 1.57584 0.00000 0.00001 0.00000 0.00001 1.57585 A20 1.99512 0.00000 -0.00004 0.00001 -0.00003 1.99509 A21 1.99143 0.00000 -0.00001 0.00000 -0.00001 1.99141 A22 2.01231 0.00000 -0.00010 0.00001 -0.00009 2.01223 A23 1.99057 0.00000 -0.00003 0.00001 -0.00001 1.99056 A24 1.88781 0.00000 0.00013 -0.00002 0.00011 1.88791 A25 2.22282 -0.00008 -0.00056 0.00000 -0.00057 2.22226 A26 1.93423 0.00003 0.00026 -0.00001 0.00025 1.93448 A27 2.12569 0.00005 0.00030 0.00001 0.00031 2.12601 A28 2.25825 0.00004 0.00036 0.00000 0.00035 2.25861 A29 1.89266 -0.00001 -0.00018 0.00000 -0.00018 1.89248 A30 2.13117 -0.00003 -0.00017 0.00000 -0.00017 2.13100 A31 2.03650 0.00003 0.00005 -0.00002 0.00003 2.03653 A32 2.04119 0.00004 0.00035 -0.00001 0.00034 2.04153 A33 1.92543 -0.00003 -0.00044 -0.00002 -0.00046 1.92497 A34 1.78916 0.00002 0.00004 -0.00002 0.00002 1.78918 A35 1.89889 -0.00004 -0.00015 0.00002 -0.00012 1.89876 A36 1.95557 0.00000 -0.00004 -0.00001 -0.00005 1.95552 A37 1.93269 0.00003 0.00034 0.00003 0.00036 1.93305 A38 1.95654 0.00001 0.00020 0.00000 0.00020 1.95675 A39 1.89916 0.00000 -0.00074 0.00004 -0.00070 1.89845 A40 1.92398 -0.00001 0.00051 0.00000 0.00051 1.92449 A41 1.78949 0.00002 0.00039 0.00001 0.00039 1.78988 A42 1.93412 0.00001 0.00008 0.00002 0.00010 1.93422 A43 1.95585 0.00000 -0.00003 -0.00003 -0.00006 1.95579 A44 1.95554 -0.00002 -0.00019 -0.00004 -0.00023 1.95532 D1 -0.01350 0.00000 0.00025 -0.00006 0.00019 -0.01331 D2 -2.03676 0.00000 0.00038 -0.00004 0.00034 -2.03642 D3 2.03063 0.00000 0.00033 -0.00006 0.00027 2.03090 D4 1.99555 0.00000 0.00034 -0.00003 0.00031 1.99586 D5 -0.02771 0.00000 0.00047 -0.00001 0.00045 -0.02725 D6 -2.24351 0.00000 0.00042 -0.00003 0.00039 -2.24312 D7 -2.10371 0.00000 0.00017 -0.00003 0.00014 -2.10357 D8 2.15622 0.00000 0.00030 -0.00001 0.00029 2.15651 D9 -0.05958 0.00000 0.00025 -0.00003 0.00022 -0.05936 D10 0.01357 0.00000 -0.00025 0.00006 -0.00019 0.01338 D11 2.07499 0.00000 -0.00036 0.00007 -0.00029 2.07470 D12 -2.02258 0.00000 -0.00022 0.00004 -0.00018 -2.02276 D13 -1.96590 0.00000 -0.00039 0.00002 -0.00037 -1.96627 D14 0.09552 0.00000 -0.00051 0.00004 -0.00047 0.09505 D15 2.28114 0.00000 -0.00036 0.00001 -0.00036 2.28078 D16 2.13701 0.00000 -0.00037 0.00004 -0.00033 2.13668 D17 -2.08475 0.00000 -0.00049 0.00006 -0.00043 -2.08518 D18 0.10087 0.00000 -0.00034 0.00003 -0.00032 0.10055 D19 -2.00453 0.00000 0.00050 -0.00013 0.00037 -2.00416 D20 1.16868 0.00000 0.00057 -0.00014 0.00043 1.16911 D21 2.44861 0.00000 0.00049 -0.00012 0.00037 2.44898 D22 -0.66137 0.00000 0.00056 -0.00012 0.00044 -0.66094 D23 0.21504 0.00000 0.00044 -0.00011 0.00033 0.21536 D24 -2.89494 0.00000 0.00051 -0.00012 0.00039 -2.89455 D25 0.01358 0.00000 -0.00025 0.00006 -0.00019 0.01338 D26 -2.04850 0.00001 -0.00020 0.00007 -0.00012 -2.04862 D27 2.05737 0.00000 -0.00028 0.00008 -0.00019 2.05718 D28 2.00149 0.00000 -0.00023 0.00005 -0.00018 2.00130 D29 -0.06058 0.00000 -0.00018 0.00006 -0.00011 -0.06070 D30 -2.23790 0.00000 -0.00026 0.00007 -0.00018 -2.23809 D31 -2.09703 -0.00001 -0.00049 0.00004 -0.00045 -2.09748 D32 2.12408 -0.00001 -0.00044 0.00006 -0.00038 2.12370 D33 -0.05324 -0.00001 -0.00052 0.00007 -0.00045 -0.05368 D34 -1.97440 0.00000 -0.00001 -0.00006 -0.00007 -1.97447 D35 1.21763 0.00000 -0.00009 -0.00002 -0.00011 1.21752 D36 -0.17015 0.00000 0.00013 -0.00007 0.00006 -0.17008 D37 3.02188 0.00000 0.00005 -0.00003 0.00002 3.02190 D38 2.06536 -0.00001 -0.00012 -0.00008 -0.00020 2.06516 D39 -1.02580 0.00000 -0.00020 -0.00004 -0.00024 -1.02604 D40 -0.01363 0.00000 0.00025 -0.00006 0.00019 -0.01344 D41 -2.05990 0.00000 0.00031 -0.00007 0.00024 -2.05966 D42 2.02328 0.00000 0.00024 -0.00006 0.00018 2.02346 D43 2.03407 0.00000 0.00018 -0.00008 0.00010 2.03417 D44 -0.01220 0.00000 0.00024 -0.00009 0.00015 -0.01205 D45 -2.21221 0.00000 0.00017 -0.00008 0.00009 -2.21213 D46 -2.04861 0.00000 0.00022 -0.00007 0.00015 -2.04846 D47 2.18830 0.00000 0.00028 -0.00008 0.00020 2.18851 D48 -0.01171 0.00000 0.00021 -0.00007 0.00014 -0.01157 D49 3.13583 0.00000 0.00035 0.00006 0.00041 3.13625 D50 0.02380 0.00001 0.00043 0.00006 0.00049 0.02429 D51 3.12875 0.00000 -0.00031 0.00004 -0.00027 3.12847 D52 0.03317 0.00000 -0.00040 0.00007 -0.00033 0.03284 D53 0.83239 0.00000 0.00265 0.00046 0.00311 0.83550 D54 2.91776 0.00000 0.00242 0.00043 0.00285 2.92060 D55 -1.29095 0.00000 0.00260 0.00043 0.00303 -1.28792 D56 -1.27693 0.00000 -0.01057 0.00018 -0.01040 -1.28732 D57 0.84745 0.00000 -0.01064 0.00023 -0.01041 0.83704 D58 2.93229 -0.00001 -0.01041 0.00019 -0.01022 2.92207 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.018791 0.001800 NO RMS Displacement 0.003422 0.001200 NO Predicted change in Energy=-1.318230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157667 0.234778 0.098882 2 6 0 0.397049 0.158243 0.164535 3 6 0 0.474561 1.696014 -0.021260 4 6 0 -1.066110 1.774971 -0.065881 5 1 0 -1.554936 -0.283606 -0.803640 6 1 0 0.818433 -0.422304 -0.685111 7 1 0 0.986739 2.015955 -0.934858 8 1 0 0.934699 2.226065 0.827757 9 1 0 -1.488283 2.154102 -1.002682 10 1 0 -1.510166 2.342782 0.765074 11 6 0 -1.947921 -0.259548 1.283935 12 6 0 1.032086 -0.333606 1.440555 13 8 0 -2.699449 -1.204042 1.320358 14 8 0 1.713440 0.263837 2.236554 15 8 0 -1.743114 0.547447 2.380119 16 8 0 0.766885 -1.679773 1.568449 17 6 0 -2.453140 0.188756 3.596401 18 1 0 -2.336753 -0.880338 3.802852 19 1 0 -1.958843 0.809497 4.351591 20 1 0 -3.509216 0.447866 3.477348 21 6 0 1.312058 -2.350649 2.735812 22 1 0 2.390190 -2.475231 2.598788 23 1 0 1.099034 -1.771346 3.640087 24 1 0 0.782740 -3.309880 2.728039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557982 0.000000 3 C 2.194040 1.550892 0.000000 4 C 1.551685 2.192655 1.543338 0.000000 5 H 1.114043 2.223250 2.941066 2.240754 0.000000 6 H 2.225168 1.111979 2.246379 2.960231 2.380371 7 H 2.973161 2.237742 1.095148 2.242182 3.430060 8 H 2.979006 2.237145 1.101595 2.237255 3.893351 9 H 2.237534 2.983342 2.241827 1.095247 2.446729 10 H 2.238694 2.961474 2.230643 1.100037 3.059539 11 C 1.507716 2.631822 3.375821 2.595932 2.124378 12 C 2.630239 1.507784 2.562634 3.334347 3.425141 13 O 2.437067 3.574919 4.503843 3.669329 2.582340 14 O 3.579628 2.457092 2.946808 3.912881 4.497195 15 O 2.375826 3.104930 3.464665 2.819232 3.295812 16 O 3.086912 2.342233 3.742802 4.238651 3.600964 17 C 3.730014 4.461189 4.891904 4.225191 4.515557 18 H 4.043899 4.667941 5.400454 4.861306 4.710318 19 H 4.365515 4.848278 5.082243 4.609032 5.285303 20 H 4.121799 5.130061 5.446890 4.503826 4.762470 21 C 4.442676 3.707189 4.967729 5.525026 5.002004 22 H 5.116733 4.102850 5.285222 6.091854 5.651880 23 H 4.653747 4.036776 5.081143 5.567622 5.385503 24 H 4.821021 4.329918 5.719493 6.089331 5.205365 6 7 8 9 10 6 H 0.000000 7 H 2.456788 0.000000 8 H 3.052236 1.775856 0.000000 9 H 3.472702 2.479802 3.037520 0.000000 10 H 3.895011 3.038275 2.448452 1.777932 0.000000 11 C 3.399462 4.325873 3.833518 3.356425 2.689417 12 C 2.138217 3.341418 2.633803 4.302366 3.752648 13 O 4.124138 5.389096 5.021486 4.259175 3.781890 14 O 3.131765 3.695384 2.538008 4.931205 4.108394 15 O 4.110665 4.538467 3.521117 3.753615 2.426080 16 O 2.581166 4.469148 3.978989 5.137616 4.691622 17 C 5.422907 5.975259 4.826331 5.093634 3.680413 18 H 5.505162 6.471476 5.404010 5.746381 4.505535 19 H 5.882089 6.170781 4.774585 5.540545 3.926243 20 H 6.067273 6.491539 5.470896 5.202508 3.865662 21 C 3.957890 5.713745 4.972865 6.489302 5.820400 22 H 4.179583 5.884477 5.230409 7.031633 6.464404 23 H 4.539382 5.940234 4.890347 6.607470 5.656825 24 H 4.470902 6.467066 5.854985 6.995065 6.408060 11 12 13 14 15 11 C 0.000000 12 C 2.985038 0.000000 13 O 1.207556 3.833596 0.000000 14 O 3.819290 1.206150 4.740008 0.000000 15 O 1.376519 3.059537 2.259509 3.471140 0.000000 16 O 3.077037 1.377989 3.507611 2.262731 3.452449 17 C 2.409092 4.131262 2.679725 4.383516 1.453320 18 H 2.623264 4.150715 2.529646 4.490712 2.101225 19 H 3.248614 4.327409 3.713652 4.272797 2.000479 20 H 2.783728 5.038119 2.834983 5.371180 2.081573 21 C 4.136195 2.413408 4.405724 2.691822 4.226056 22 H 5.045522 2.787922 5.399512 2.844591 5.125290 23 H 4.137743 2.628596 4.486809 2.547424 3.878418 24 H 4.341253 3.252383 4.306015 3.725482 4.623847 16 17 18 19 20 16 O 0.000000 17 C 4.239403 0.000000 18 H 3.906945 1.095048 0.000000 19 H 4.622979 1.095427 1.816445 0.000000 20 H 5.143518 1.093896 1.801318 1.816242 0.000000 21 C 1.452592 4.622326 4.076053 4.826599 5.623721 22 H 2.080738 5.616929 5.132001 5.725019 6.642240 23 H 2.100093 4.057320 3.553170 4.064185 5.117358 24 H 2.000538 4.844112 4.097455 5.207827 5.753521 21 22 23 24 21 C 0.000000 22 H 1.093922 0.000000 23 H 1.094845 1.801899 0.000000 24 H 1.095610 1.815830 1.816304 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029142 0.820551 0.852812 2 6 0 -0.358000 1.440276 0.507720 3 6 0 0.334612 2.438919 -0.455746 4 6 0 1.706718 1.812024 -0.129837 5 1 0 1.302571 0.997583 1.918170 6 1 0 -0.828824 1.918855 1.394164 7 1 0 0.221572 3.491233 -0.174307 8 1 0 0.022939 2.334652 -1.507173 9 1 0 2.430371 2.487540 0.338747 10 1 0 2.194699 1.329453 -0.989535 11 6 0 1.246839 -0.644643 0.571704 12 6 0 -1.383781 0.560747 -0.161321 13 8 0 1.442504 -1.523421 1.376474 14 8 0 -1.843900 0.631114 -1.274036 15 8 0 1.237233 -0.890085 -0.782723 16 8 0 -1.813458 -0.378705 0.750634 17 6 0 1.443593 -2.267472 -1.197883 18 1 0 0.800484 -2.938915 -0.619346 19 1 0 1.163387 -2.240771 -2.256530 20 1 0 2.497714 -2.523719 -1.057261 21 6 0 -2.824983 -1.319143 0.300727 22 1 0 -3.785095 -0.798971 0.235373 23 1 0 -2.544721 -1.742205 -0.669406 24 1 0 -2.818961 -2.073508 1.095245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531568 0.9036645 0.6470893 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4122755256 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000061 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269820155666 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9935 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 0.000001736 0.000000749 -0.000005802 2 6 0.000000698 -0.000003490 0.000001661 3 6 0.000000202 0.000003449 0.000005245 4 6 0.000001658 -0.000001750 -0.000001974 5 1 0.000000421 -0.000000453 0.000000851 6 1 0.000000091 -0.000000300 0.000000150 7 1 -0.000000186 -0.000000306 -0.000001632 8 1 -0.000000311 -0.000000477 -0.000001606 9 1 -0.000000515 0.000001866 0.000000446 10 1 -0.000000673 0.000001536 -0.000000055 11 6 -0.000004556 -0.000002555 0.000006735 12 6 0.000001944 0.000002920 0.000001497 13 8 0.000001973 0.000002165 0.000000787 14 8 -0.000002047 -0.000001586 -0.000002172 15 8 0.000003136 0.000000965 -0.000001303 16 8 0.000000002 -0.000005638 0.000002986 17 6 -0.000007189 -0.000005812 -0.000001656 18 1 0.000000723 0.000001527 0.000000329 19 1 0.000001911 0.000001235 -0.000000479 20 1 0.000001836 0.000000436 0.000000524 21 6 -0.000001875 0.000008884 -0.000006772 22 1 0.000001873 -0.000001871 0.000000526 23 1 -0.000000317 -0.000001012 0.000001678 24 1 -0.000000537 -0.000000482 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008884 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006514 RMS 0.000001368 Search for a local minimum. Step number 32 out of a maximum of 136 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 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.63D-07 DEPred=-1.32D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.88D-02 DXMaxT set to 1.34D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00012 0.00020 0.00104 0.00176 0.00219 Eigenvalues --- 0.01420 0.01943 0.02288 0.02347 0.03156 Eigenvalues --- 0.03670 0.03893 0.04108 0.04192 0.04778 Eigenvalues --- 0.04938 0.04976 0.05257 0.05940 0.06158 Eigenvalues --- 0.06275 0.06452 0.08276 0.08821 0.10165 Eigenvalues --- 0.10397 0.10770 0.10990 0.12145 0.13256 Eigenvalues --- 0.15659 0.15723 0.15778 0.16060 0.16467 Eigenvalues --- 0.18012 0.19286 0.19404 0.23361 0.24630 Eigenvalues --- 0.25699 0.25901 0.27126 0.28161 0.28439 Eigenvalues --- 0.30145 0.30327 0.31803 0.32312 0.32485 Eigenvalues --- 0.32533 0.32602 0.32790 0.35712 0.36872 Eigenvalues --- 0.36938 0.37183 0.37264 0.37337 0.37990 Eigenvalues --- 0.40366 0.41096 0.46044 0.54922 0.83241 Eigenvalues --- 0.85866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.04063260D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86298 0.20349 0.08525 -0.53433 0.38261 Iteration 1 RMS(Cart)= 0.00045205 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94416 0.00000 0.00000 0.00000 0.00000 2.94416 R2 2.93226 0.00000 0.00000 0.00000 0.00001 2.93226 R3 2.10524 0.00000 0.00000 0.00000 0.00000 2.10523 R4 2.84917 0.00001 0.00000 0.00002 0.00002 2.84919 R5 2.93076 0.00000 0.00000 0.00000 0.00001 2.93077 R6 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 R7 2.84930 0.00000 0.00000 -0.00001 -0.00001 2.84929 R8 2.91649 0.00000 0.00000 0.00000 0.00000 2.91648 R9 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R10 2.08171 0.00000 0.00000 -0.00001 0.00000 2.08171 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 R13 2.28195 0.00000 0.00000 0.00000 0.00000 2.28195 R14 2.60124 0.00000 -0.00001 0.00001 -0.00001 2.60124 R15 2.27929 0.00000 0.00000 0.00000 0.00000 2.27929 R16 2.60402 0.00000 0.00000 0.00000 0.00000 2.60403 R17 2.74638 0.00000 0.00000 0.00001 0.00001 2.74639 R18 2.74500 -0.00001 0.00000 -0.00002 -0.00001 2.74499 R19 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R20 2.07006 0.00000 0.00000 0.00001 0.00000 2.07006 R21 2.06716 0.00000 0.00000 0.00000 -0.00001 2.06716 R22 2.06721 0.00000 -0.00001 0.00001 0.00000 2.06721 R23 2.06896 0.00000 0.00001 0.00001 0.00001 2.06897 R24 2.07040 0.00000 0.00000 0.00000 0.00000 2.07041 A1 1.56515 0.00000 0.00000 0.00000 0.00000 1.56515 A2 1.94672 0.00000 0.00000 0.00000 0.00000 1.94672 A3 2.06441 0.00000 0.00000 0.00000 -0.00001 2.06441 A4 1.97892 0.00000 0.00000 0.00001 0.00001 1.97893 A5 2.02620 0.00000 0.00001 0.00000 0.00000 2.02620 A6 1.87265 0.00000 0.00000 0.00000 0.00000 1.87265 A7 1.56691 0.00000 0.00000 0.00000 0.00000 1.56691 A8 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A9 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A10 1.99017 0.00000 0.00000 0.00000 0.00000 1.99017 A11 1.98644 0.00000 0.00000 0.00000 0.00000 1.98644 A12 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A13 1.57509 0.00000 0.00000 0.00000 0.00000 1.57509 A14 1.99653 0.00000 0.00000 -0.00001 -0.00001 1.99652 A15 1.98848 0.00000 0.00000 0.00001 0.00001 1.98848 A16 2.01286 0.00000 0.00000 -0.00001 -0.00001 2.01285 A17 1.99835 0.00000 0.00000 0.00001 0.00001 1.99836 A18 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A19 1.57585 0.00000 0.00000 0.00000 0.00000 1.57585 A20 1.99509 0.00000 0.00000 0.00001 0.00001 1.99510 A21 1.99141 0.00000 0.00000 0.00000 0.00000 1.99142 A22 2.01223 0.00000 0.00000 0.00000 0.00000 2.01222 A23 1.99056 0.00000 0.00000 0.00000 0.00000 1.99056 A24 1.88791 0.00000 0.00001 -0.00002 -0.00001 1.88790 A25 2.22226 0.00000 -0.00001 0.00000 -0.00001 2.22225 A26 1.93448 0.00000 0.00000 0.00000 0.00001 1.93449 A27 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A28 2.25861 0.00000 0.00000 0.00000 0.00000 2.25861 A29 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A30 2.13100 0.00000 0.00000 0.00001 0.00000 2.13100 A31 2.03653 -0.00001 -0.00001 0.00000 -0.00001 2.03652 A32 2.04153 0.00000 0.00001 0.00000 0.00001 2.04154 A33 1.92497 0.00000 -0.00001 0.00002 0.00001 1.92498 A34 1.78918 0.00000 0.00000 -0.00001 -0.00001 1.78916 A35 1.89876 0.00000 -0.00001 -0.00001 -0.00001 1.89875 A36 1.95552 0.00000 0.00000 -0.00001 0.00000 1.95551 A37 1.93305 0.00000 0.00000 0.00001 0.00001 1.93307 A38 1.95675 0.00000 0.00001 0.00000 0.00000 1.95675 A39 1.89845 0.00000 -0.00009 0.00000 -0.00008 1.89837 A40 1.92449 0.00000 0.00007 0.00002 0.00009 1.92458 A41 1.78988 0.00000 0.00002 0.00000 0.00002 1.78990 A42 1.93422 0.00000 0.00000 0.00001 0.00001 1.93423 A43 1.95579 0.00000 0.00000 -0.00002 -0.00002 1.95577 A44 1.95532 0.00000 0.00001 -0.00002 -0.00001 1.95530 D1 -0.01331 0.00000 0.00001 0.00001 0.00002 -0.01329 D2 -2.03642 0.00000 0.00001 0.00001 0.00002 -2.03640 D3 2.03090 0.00000 0.00001 0.00001 0.00002 2.03092 D4 1.99586 0.00000 0.00001 0.00002 0.00003 1.99588 D5 -0.02725 0.00000 0.00000 0.00002 0.00003 -0.02723 D6 -2.24312 0.00000 0.00001 0.00002 0.00003 -2.24309 D7 -2.10357 0.00000 0.00000 0.00002 0.00002 -2.10355 D8 2.15651 0.00000 0.00000 0.00002 0.00002 2.15652 D9 -0.05936 0.00000 0.00000 0.00002 0.00002 -0.05934 D10 0.01338 0.00000 -0.00001 -0.00001 -0.00002 0.01336 D11 2.07470 0.00000 -0.00001 -0.00001 -0.00002 2.07468 D12 -2.02276 0.00000 0.00000 -0.00001 -0.00002 -2.02277 D13 -1.96627 0.00000 0.00000 -0.00001 -0.00002 -1.96629 D14 0.09505 0.00000 -0.00001 -0.00001 -0.00002 0.09504 D15 2.28078 0.00000 0.00000 -0.00001 -0.00002 2.28077 D16 2.13668 0.00000 -0.00001 -0.00002 -0.00003 2.13666 D17 -2.08518 0.00000 -0.00001 -0.00001 -0.00002 -2.08521 D18 0.10055 0.00000 -0.00001 -0.00002 -0.00002 0.10052 D19 -2.00416 0.00000 0.00008 -0.00008 0.00000 -2.00416 D20 1.16911 0.00000 0.00008 -0.00009 -0.00001 1.16910 D21 2.44898 0.00000 0.00008 -0.00008 0.00000 2.44898 D22 -0.66094 0.00000 0.00008 -0.00008 -0.00001 -0.66094 D23 0.21536 0.00000 0.00007 -0.00008 -0.00001 0.21535 D24 -2.89455 0.00000 0.00007 -0.00009 -0.00002 -2.89457 D25 0.01338 0.00000 -0.00001 -0.00001 -0.00002 0.01336 D26 -2.04862 0.00000 -0.00001 0.00000 -0.00001 -2.04863 D27 2.05718 0.00000 -0.00001 0.00000 -0.00001 2.05717 D28 2.00130 0.00000 -0.00001 -0.00001 -0.00002 2.00129 D29 -0.06070 0.00000 -0.00001 0.00000 0.00000 -0.06070 D30 -2.23809 0.00000 -0.00001 0.00000 -0.00001 -2.23810 D31 -2.09748 0.00000 -0.00001 -0.00001 -0.00002 -2.09750 D32 2.12370 0.00000 -0.00001 0.00000 -0.00001 2.12370 D33 -0.05368 0.00000 -0.00001 0.00000 -0.00001 -0.05370 D34 -1.97447 0.00000 0.00002 0.00000 0.00002 -1.97445 D35 1.21752 0.00000 -0.00001 0.00001 0.00000 1.21751 D36 -0.17008 0.00000 0.00002 0.00000 0.00002 -0.17006 D37 3.02190 0.00000 -0.00001 0.00001 0.00000 3.02190 D38 2.06516 0.00000 0.00002 0.00000 0.00002 2.06518 D39 -1.02604 0.00000 0.00000 0.00000 0.00000 -1.02604 D40 -0.01344 0.00000 0.00001 0.00001 0.00002 -0.01342 D41 -2.05966 0.00000 0.00001 0.00000 0.00001 -2.05965 D42 2.02346 0.00000 0.00001 0.00002 0.00002 2.02348 D43 2.03417 0.00000 0.00001 0.00000 0.00001 2.03417 D44 -0.01205 0.00000 0.00001 -0.00002 -0.00001 -0.01206 D45 -2.21213 0.00000 0.00001 0.00000 0.00001 -2.21211 D46 -2.04846 0.00000 0.00001 0.00000 0.00001 -2.04845 D47 2.18851 0.00000 0.00001 -0.00001 0.00000 2.18850 D48 -0.01157 0.00000 0.00001 0.00001 0.00001 -0.01155 D49 3.13625 0.00000 0.00000 -0.00002 -0.00003 3.13622 D50 0.02429 0.00000 0.00000 -0.00003 -0.00003 0.02426 D51 3.12847 0.00000 -0.00006 0.00000 -0.00006 3.12841 D52 0.03284 0.00000 -0.00008 0.00000 -0.00008 0.03276 D53 0.83550 0.00000 -0.00002 -0.00016 -0.00019 0.83532 D54 2.92060 0.00000 -0.00002 -0.00017 -0.00019 2.92041 D55 -1.28792 0.00000 -0.00002 -0.00019 -0.00020 -1.28812 D56 -1.28732 0.00000 -0.00128 -0.00020 -0.00149 -1.28881 D57 0.83704 0.00000 -0.00130 -0.00018 -0.00148 0.83556 D58 2.92207 0.00000 -0.00125 -0.00019 -0.00144 2.92063 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002740 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.160044D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157630 0.234758 0.098868 2 6 0 0.397086 0.158296 0.164583 3 6 0 0.474533 1.696076 -0.021192 4 6 0 -1.066138 1.774958 -0.065902 5 1 0 -1.554839 -0.283657 -0.803662 6 1 0 0.818533 -0.422222 -0.685051 7 1 0 0.986741 2.016043 -0.934766 8 1 0 0.934602 2.226145 0.827848 9 1 0 -1.488275 2.154073 -1.002727 10 1 0 -1.510266 2.342758 0.765023 11 6 0 -1.947905 -0.259604 1.283906 12 6 0 1.032096 -0.333534 1.440617 13 8 0 -2.699387 -1.204136 1.320300 14 8 0 1.713375 0.263932 2.236660 15 8 0 -1.743172 0.547391 2.380099 16 8 0 0.766947 -1.679716 1.568479 17 6 0 -2.453258 0.188673 3.596344 18 1 0 -2.337022 -0.880455 3.802702 19 1 0 -1.958872 0.809276 4.351591 20 1 0 -3.509291 0.447955 3.477303 21 6 0 1.312160 -2.350615 2.735803 22 1 0 2.390044 -2.476480 2.598002 23 1 0 1.100484 -1.770664 3.639987 24 1 0 0.781769 -3.309261 2.728889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557982 0.000000 3 C 2.194043 1.550896 0.000000 4 C 1.551688 2.192656 1.543337 0.000000 5 H 1.114042 2.223248 2.941081 2.240761 0.000000 6 H 2.225169 1.111979 2.246383 2.960225 2.380371 7 H 2.973164 2.237741 1.095150 2.242177 3.430078 8 H 2.979005 2.237151 1.101592 2.237257 3.893360 9 H 2.237545 2.983341 2.241827 1.095248 2.446750 10 H 2.238700 2.961486 2.230641 1.100038 3.059545 11 C 1.507727 2.631826 3.375822 2.595946 2.124386 12 C 2.630237 1.507779 2.562631 3.334355 3.425129 13 O 2.437073 3.574920 4.503843 3.669340 2.582340 14 O 3.579620 2.457088 2.946805 3.912887 4.497181 15 O 2.375840 3.104934 3.464663 2.819258 3.295822 16 O 3.086902 2.342224 3.742798 4.238652 3.600934 17 C 3.730029 4.461208 4.891911 4.225216 4.515562 18 H 4.043891 4.668004 5.400511 4.861323 4.710262 19 H 4.365514 4.848232 5.082235 4.609096 5.285298 20 H 4.121842 5.130088 5.446846 4.503803 4.762541 21 C 4.442684 3.707178 4.967731 5.525052 5.001980 22 H 5.116881 4.103103 5.285790 6.092315 5.651716 23 H 4.654064 4.036593 5.080780 5.567701 5.385902 24 H 4.820617 4.329850 5.719331 6.088916 5.205087 6 7 8 9 10 6 H 0.000000 7 H 2.456785 0.000000 8 H 3.052243 1.775857 0.000000 9 H 3.472690 2.479793 3.037520 0.000000 10 H 3.895015 3.038267 2.448454 1.777927 0.000000 11 C 3.399473 4.325878 3.833508 3.356454 2.689434 12 C 2.138209 3.341409 2.633809 4.302370 3.752676 13 O 4.124147 5.389101 5.021475 4.259203 3.781904 14 O 3.131765 3.695380 2.538015 4.931209 4.108418 15 O 4.110673 4.538468 3.521104 3.753653 2.426120 16 O 2.581153 4.469137 3.978995 5.137613 4.691646 17 C 5.422929 5.975269 4.826330 5.093667 3.680449 18 H 5.505219 6.471530 5.404096 5.746380 4.505566 19 H 5.882035 6.170777 4.774566 5.540638 3.926359 20 H 6.067328 6.491499 5.470810 5.202501 3.865598 21 C 3.957854 5.713727 4.972884 6.489318 5.820465 22 H 4.179481 5.884936 5.231294 7.031971 6.465082 23 H 4.539135 5.939735 4.889798 6.607573 5.657002 24 H 4.471167 6.467090 5.854745 6.994718 6.407458 11 12 13 14 15 11 C 0.000000 12 C 2.985034 0.000000 13 O 1.207556 3.833587 0.000000 14 O 3.819267 1.206148 4.739980 0.000000 15 O 1.376516 3.059537 2.259507 3.471115 0.000000 16 O 3.077031 1.377991 3.507598 2.262733 3.452453 17 C 2.409088 4.131290 2.679715 4.383519 1.453325 18 H 2.623205 4.150847 2.529506 4.490860 2.101238 19 H 3.248587 4.327317 3.713612 4.272672 2.000473 20 H 2.783803 5.038155 2.835139 5.371154 2.081567 21 C 4.136224 2.413412 4.405743 2.691835 4.226111 22 H 5.045709 2.788508 5.399416 2.845752 5.125890 23 H 4.138489 2.628164 4.487864 2.546476 3.879056 24 H 4.340450 3.252270 4.305128 3.725304 4.622851 16 17 18 19 20 16 O 0.000000 17 C 4.239438 0.000000 18 H 3.907070 1.095047 0.000000 19 H 4.622865 1.095429 1.816443 0.000000 20 H 5.143617 1.093893 1.801324 1.816241 0.000000 21 C 1.452586 4.622433 4.076294 4.826523 5.623895 22 H 2.080671 5.617588 5.132616 5.725760 6.642863 23 H 2.100158 4.058323 3.554630 4.064742 5.118472 24 H 2.000547 4.842873 4.096222 5.206402 5.752390 21 22 23 24 21 C 0.000000 22 H 1.093922 0.000000 23 H 1.094851 1.801908 0.000000 24 H 1.095611 1.815820 1.816304 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029105 0.820575 0.852830 2 6 0 -0.358045 1.440263 0.507707 3 6 0 0.334562 2.438921 -0.455753 4 6 0 1.706680 1.812080 -0.129792 5 1 0 1.302495 0.997596 1.918198 6 1 0 -0.828901 1.918834 1.394139 7 1 0 0.221480 3.491232 -0.174318 8 1 0 0.022924 2.334640 -1.507187 9 1 0 2.430291 2.487628 0.338811 10 1 0 2.194714 1.329536 -0.989477 11 6 0 1.246843 -0.644622 0.571707 12 6 0 -1.383790 0.560711 -0.161348 13 8 0 1.442509 -1.523399 1.376479 14 8 0 -1.843877 0.631046 -1.274076 15 8 0 1.237266 -0.890060 -0.782717 16 8 0 -1.813455 -0.378746 0.750610 17 6 0 1.443704 -2.267443 -1.197870 18 1 0 0.800766 -2.938946 -0.619214 19 1 0 1.163312 -2.240791 -2.256470 20 1 0 2.497879 -2.523556 -1.057426 21 6 0 -2.825001 -1.319169 0.300736 22 1 0 -3.785370 -0.799283 0.236907 23 1 0 -2.545592 -1.741161 -0.670115 24 1 0 -2.817898 -2.074339 1.094482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531570 0.9036565 0.6470870 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4118339024 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914425. 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) = -0.269820156655 A.U. after 8 cycles NFock= 7 Conv=0.40D-08 -V/T= 0.9935 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 -0.000000272 0.000000897 -0.000001511 2 6 -0.000000160 -0.000000179 0.000000333 3 6 -0.000000270 0.000001178 0.000001919 4 6 0.000000904 -0.000002512 0.000000201 5 1 -0.000000053 0.000000108 0.000001119 6 1 -0.000000195 0.000000028 -0.000000330 7 1 0.000000117 -0.000000126 -0.000000996 8 1 -0.000000233 -0.000000546 -0.000000797 9 1 -0.000000445 0.000000521 0.000000515 10 1 -0.000000686 0.000000432 -0.000000124 11 6 -0.000001106 -0.000000344 0.000000594 12 6 0.000000409 -0.000000138 0.000000961 13 8 0.000001466 0.000001608 0.000000147 14 8 0.000000049 0.000000191 -0.000000094 15 8 0.000001097 0.000000394 -0.000000489 16 8 0.000001130 -0.000001834 0.000002406 17 6 -0.000003049 -0.000003016 -0.000001986 18 1 0.000000402 0.000001000 -0.000000032 19 1 0.000001059 0.000000906 0.000000337 20 1 0.000001062 0.000000205 0.000000154 21 6 -0.000001748 0.000003376 -0.000003589 22 1 0.000000966 -0.000000767 -0.000000116 23 1 -0.000000445 -0.000000336 0.000000627 24 1 0.000000000 -0.000001046 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002899 RMS 0.000000627 Search for a local minimum. Step number 33 out of a maximum of 136 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -9.89D-10 DEPred=-1.16D-09 R= 8.53D-01 Trust test= 8.53D-01 RLast= 2.57D-03 DXMaxT set to 1.34D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 0 -1 1 1 0 Eigenvalues --- 0.00015 0.00020 0.00106 0.00177 0.00216 Eigenvalues --- 0.01422 0.01949 0.02225 0.02331 0.03157 Eigenvalues --- 0.03671 0.03879 0.04105 0.04181 0.04765 Eigenvalues --- 0.04920 0.05005 0.05246 0.05930 0.06139 Eigenvalues --- 0.06253 0.06404 0.08260 0.08633 0.09650 Eigenvalues --- 0.10401 0.10728 0.10990 0.12162 0.13095 Eigenvalues --- 0.15624 0.15656 0.15746 0.16030 0.16517 Eigenvalues --- 0.18137 0.19303 0.19518 0.23353 0.24590 Eigenvalues --- 0.25677 0.25879 0.27008 0.28239 0.29137 Eigenvalues --- 0.30223 0.30849 0.31751 0.32155 0.32480 Eigenvalues --- 0.32537 0.32598 0.32991 0.35651 0.36547 Eigenvalues --- 0.36897 0.37100 0.37191 0.37343 0.38178 Eigenvalues --- 0.39768 0.41137 0.45802 0.54986 0.83465 Eigenvalues --- 0.85766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-8.69051179D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99353 0.05506 -0.08445 0.05118 -0.01532 Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94416 0.00000 0.00000 0.00000 0.00000 2.94416 R2 2.93226 0.00000 0.00000 0.00000 -0.00001 2.93226 R3 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 R4 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R5 2.93077 0.00000 0.00000 0.00000 0.00000 2.93077 R6 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 R7 2.84929 0.00000 0.00000 0.00000 0.00000 2.84929 R8 2.91648 0.00000 0.00000 0.00000 0.00000 2.91648 R9 2.06953 0.00000 0.00000 0.00000 0.00000 2.06954 R10 2.08171 0.00000 0.00000 0.00000 0.00000 2.08170 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 R13 2.28195 0.00000 0.00000 0.00000 0.00000 2.28195 R14 2.60124 0.00000 0.00000 0.00000 0.00000 2.60123 R15 2.27929 0.00000 0.00000 0.00000 0.00000 2.27929 R16 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R17 2.74639 0.00000 0.00000 0.00000 0.00000 2.74639 R18 2.74499 0.00000 0.00000 -0.00001 -0.00001 2.74498 R19 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R20 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R21 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 R22 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R23 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R24 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A1 1.56515 0.00000 0.00000 0.00000 0.00000 1.56515 A2 1.94672 0.00000 0.00000 0.00000 0.00000 1.94673 A3 2.06441 0.00000 0.00000 0.00000 0.00000 2.06440 A4 1.97893 0.00000 0.00000 0.00000 0.00001 1.97894 A5 2.02620 0.00000 0.00000 0.00000 0.00000 2.02619 A6 1.87265 0.00000 0.00000 0.00000 0.00000 1.87264 A7 1.56691 0.00000 0.00000 0.00000 0.00000 1.56691 A8 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A9 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A10 1.99017 0.00000 0.00000 0.00000 0.00000 1.99017 A11 1.98644 0.00000 0.00000 0.00000 0.00000 1.98644 A12 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A13 1.57509 0.00000 0.00000 0.00000 0.00000 1.57509 A14 1.99652 0.00000 0.00000 -0.00001 -0.00001 1.99651 A15 1.98848 0.00000 0.00000 0.00000 0.00000 1.98849 A16 2.01285 0.00000 0.00000 0.00000 0.00000 2.01285 A17 1.99836 0.00000 0.00000 0.00000 0.00001 1.99836 A18 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A19 1.57585 0.00000 0.00000 0.00000 0.00000 1.57585 A20 1.99510 0.00000 0.00000 0.00000 0.00000 1.99510 A21 1.99142 0.00000 0.00000 0.00000 0.00000 1.99142 A22 2.01222 0.00000 0.00000 0.00000 0.00000 2.01223 A23 1.99056 0.00000 0.00000 0.00000 0.00000 1.99056 A24 1.88790 0.00000 0.00000 -0.00001 -0.00001 1.88790 A25 2.22225 0.00000 0.00000 0.00000 0.00000 2.22225 A26 1.93449 0.00000 0.00000 0.00000 0.00000 1.93449 A27 2.12601 0.00000 0.00000 0.00000 0.00000 2.12601 A28 2.25861 0.00000 0.00000 0.00000 0.00000 2.25861 A29 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A30 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A31 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 A32 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 A33 1.92498 0.00000 0.00000 -0.00001 0.00000 1.92498 A34 1.78916 0.00000 0.00000 -0.00001 -0.00001 1.78915 A35 1.89875 0.00000 -0.00001 0.00001 0.00001 1.89876 A36 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A37 1.93307 0.00000 0.00000 0.00001 0.00001 1.93307 A38 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A39 1.89837 0.00000 -0.00001 0.00001 0.00000 1.89837 A40 1.92458 0.00000 0.00001 0.00000 0.00001 1.92458 A41 1.78990 0.00000 0.00000 0.00001 0.00001 1.78991 A42 1.93423 0.00000 0.00000 0.00000 0.00000 1.93423 A43 1.95577 0.00000 0.00000 -0.00001 -0.00001 1.95576 A44 1.95530 0.00000 0.00000 -0.00001 -0.00001 1.95530 D1 -0.01329 0.00000 0.00000 -0.00001 -0.00001 -0.01330 D2 -2.03640 0.00000 0.00000 0.00000 -0.00001 -2.03641 D3 2.03092 0.00000 0.00000 -0.00001 -0.00001 2.03091 D4 1.99588 0.00000 0.00000 0.00000 0.00000 1.99588 D5 -0.02723 0.00000 0.00000 0.00000 0.00000 -0.02723 D6 -2.24309 0.00000 0.00000 0.00000 0.00000 -2.24309 D7 -2.10355 0.00000 0.00000 0.00000 0.00000 -2.10355 D8 2.15652 0.00000 0.00000 0.00000 0.00000 2.15652 D9 -0.05934 0.00000 0.00000 0.00000 0.00000 -0.05934 D10 0.01336 0.00000 0.00000 0.00001 0.00001 0.01337 D11 2.07468 0.00000 0.00000 0.00001 0.00001 2.07469 D12 -2.02277 0.00000 0.00000 0.00000 0.00001 -2.02277 D13 -1.96629 0.00000 0.00000 0.00000 0.00000 -1.96628 D14 0.09504 0.00000 0.00000 0.00001 0.00001 0.09504 D15 2.28077 0.00000 0.00000 0.00000 0.00000 2.28077 D16 2.13666 0.00000 0.00000 0.00000 0.00000 2.13666 D17 -2.08521 0.00000 0.00000 0.00001 0.00001 -2.08520 D18 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D19 -2.00416 0.00000 0.00000 -0.00002 -0.00001 -2.00417 D20 1.16910 0.00000 0.00000 -0.00002 -0.00001 1.16909 D21 2.44898 0.00000 0.00000 -0.00001 -0.00001 2.44897 D22 -0.66094 0.00000 0.00000 -0.00001 -0.00001 -0.66096 D23 0.21535 0.00000 0.00000 -0.00001 -0.00001 0.21534 D24 -2.89457 0.00000 0.00000 -0.00001 -0.00001 -2.89458 D25 0.01336 0.00000 0.00000 0.00001 0.00001 0.01337 D26 -2.04863 0.00000 0.00000 0.00001 0.00002 -2.04861 D27 2.05717 0.00000 0.00000 0.00001 0.00002 2.05718 D28 2.00129 0.00000 0.00000 0.00000 0.00001 2.00129 D29 -0.06070 0.00000 0.00000 0.00001 0.00001 -0.06069 D30 -2.23810 0.00000 0.00000 0.00001 0.00001 -2.23808 D31 -2.09750 0.00000 0.00000 0.00000 0.00001 -2.09749 D32 2.12370 0.00000 0.00000 0.00001 0.00001 2.12371 D33 -0.05370 0.00000 0.00000 0.00001 0.00001 -0.05368 D34 -1.97445 0.00000 0.00000 0.00000 -0.00001 -1.97445 D35 1.21751 0.00000 -0.00001 0.00000 0.00000 1.21751 D36 -0.17006 0.00000 0.00000 0.00000 -0.00001 -0.17007 D37 3.02190 0.00000 0.00000 0.00000 0.00000 3.02190 D38 2.06518 0.00000 0.00000 0.00000 -0.00001 2.06517 D39 -1.02604 0.00000 -0.00001 0.00000 0.00000 -1.02605 D40 -0.01342 0.00000 0.00000 -0.00001 -0.00001 -0.01343 D41 -2.05965 0.00000 0.00000 -0.00001 -0.00002 -2.05967 D42 2.02348 0.00000 0.00000 0.00000 -0.00001 2.02347 D43 2.03417 0.00000 0.00000 -0.00001 -0.00002 2.03416 D44 -0.01206 0.00000 0.00000 -0.00002 -0.00002 -0.01208 D45 -2.21211 0.00000 0.00000 -0.00001 -0.00002 -2.21213 D46 -2.04845 0.00000 0.00000 -0.00001 -0.00001 -2.04846 D47 2.18850 0.00000 0.00000 -0.00002 -0.00002 2.18848 D48 -0.01155 0.00000 0.00000 -0.00001 -0.00001 -0.01156 D49 3.13622 0.00000 0.00000 -0.00001 -0.00001 3.13621 D50 0.02426 0.00000 0.00000 -0.00001 -0.00001 0.02425 D51 3.12841 0.00000 -0.00001 0.00001 0.00000 3.12841 D52 0.03276 0.00000 -0.00001 0.00001 0.00000 0.03276 D53 0.83532 0.00000 -0.00009 0.00016 0.00008 0.83539 D54 2.92041 0.00000 -0.00008 0.00015 0.00007 2.92048 D55 -1.28812 0.00000 -0.00009 0.00015 0.00006 -1.28806 D56 -1.28881 0.00000 -0.00015 0.00010 -0.00005 -1.28886 D57 0.83556 0.00000 -0.00015 0.00010 -0.00005 0.83552 D58 2.92063 0.00000 -0.00014 0.00010 -0.00005 2.92058 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.097238D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.558 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5517 -DE/DX = 0.0 ! ! R3 R(1,5) 1.114 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5077 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5509 -DE/DX = 0.0 ! ! R6 R(2,6) 1.112 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5433 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,8) 1.1016 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0952 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1 -DE/DX = 0.0 ! ! R13 R(11,13) 1.2076 -DE/DX = 0.0 ! ! R14 R(11,15) 1.3765 -DE/DX = 0.0 ! ! R15 R(12,14) 1.2061 -DE/DX = 0.0 ! ! R16 R(12,16) 1.378 -DE/DX = 0.0 ! ! R17 R(15,17) 1.4533 -DE/DX = 0.0 ! ! R18 R(16,21) 1.4526 -DE/DX = 0.0 ! ! R19 R(17,18) 1.095 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0954 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0939 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0939 -DE/DX = 0.0 ! ! R23 R(21,23) 1.0949 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.6765 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.5389 -DE/DX = 0.0 ! ! A3 A(2,1,11) 118.2817 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.3843 -DE/DX = 0.0 ! ! A5 A(4,1,11) 116.0927 -DE/DX = 0.0 ! ! A6 A(5,1,11) 107.2947 -DE/DX = 0.0 ! ! A7 A(1,2,3) 89.7775 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.8146 -DE/DX = 0.0 ! ! A9 A(1,2,12) 118.1628 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.0286 -DE/DX = 0.0 ! ! A11 A(3,2,12) 113.8147 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.4648 -DE/DX = 0.0 ! ! A13 A(2,3,4) 90.2463 -DE/DX = 0.0 ! ! A14 A(2,3,7) 114.392 -DE/DX = 0.0 ! ! A15 A(2,3,8) 113.9317 -DE/DX = 0.0 ! ! A16 A(4,3,7) 115.3279 -DE/DX = 0.0 ! ! A17 A(4,3,8) 114.4975 -DE/DX = 0.0 ! ! A18 A(7,3,8) 107.8804 -DE/DX = 0.0 ! ! A19 A(1,4,3) 90.2895 -DE/DX = 0.0 ! ! A20 A(1,4,9) 114.3107 -DE/DX = 0.0 ! ! A21 A(1,4,10) 114.0998 -DE/DX = 0.0 ! ! A22 A(3,4,9) 115.292 -DE/DX = 0.0 ! ! A23 A(3,4,10) 114.0504 -DE/DX = 0.0 ! ! A24 A(9,4,10) 108.169 -DE/DX = 0.0 ! ! A25 A(1,11,13) 127.3255 -DE/DX = 0.0 ! ! A26 A(1,11,15) 110.8382 -DE/DX = 0.0 ! ! A27 A(13,11,15) 121.8112 -DE/DX = 0.0 ! ! A28 A(2,12,14) 129.409 -DE/DX = 0.0 ! ! A29 A(2,12,16) 108.4306 -DE/DX = 0.0 ! ! A30 A(14,12,16) 122.0975 -DE/DX = 0.0 ! ! A31 A(11,15,17) 116.6841 -DE/DX = 0.0 ! ! A32 A(12,16,21) 116.9716 -DE/DX = 0.0 ! ! A33 A(15,17,18) 110.2933 -DE/DX = 0.0 ! ! A34 A(15,17,19) 102.5115 -DE/DX = 0.0 ! ! A35 A(15,17,20) 108.7905 -DE/DX = 0.0 ! ! A36 A(18,17,19) 112.0427 -DE/DX = 0.0 ! ! A37 A(18,17,20) 110.7565 -DE/DX = 0.0 ! ! A38 A(19,17,20) 112.1134 -DE/DX = 0.0 ! ! A39 A(16,21,22) 108.7686 -DE/DX = 0.0 ! ! A40 A(16,21,23) 110.2702 -DE/DX = 0.0 ! ! A41 A(16,21,24) 102.5535 -DE/DX = 0.0 ! ! A42 A(22,21,23) 110.823 -DE/DX = 0.0 ! ! A43 A(22,21,24) 112.0576 -DE/DX = 0.0 ! ! A44 A(23,21,24) 112.0307 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.7616 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -116.6774 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 116.3631 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 114.3557 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -1.5601 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -128.5197 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -120.5246 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 123.5596 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) -3.3999 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.7653 -DE/DX = 0.0 ! ! D11 D(2,1,4,9) 118.8704 -DE/DX = 0.0 ! ! D12 D(2,1,4,10) -115.8964 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -112.6599 -DE/DX = 0.0 ! ! D14 D(5,1,4,9) 5.4452 -DE/DX = 0.0 ! ! D15 D(5,1,4,10) 130.6784 -DE/DX = 0.0 ! ! D16 D(11,1,4,3) 122.4213 -DE/DX = 0.0 ! ! D17 D(11,1,4,9) -119.4736 -DE/DX = 0.0 ! ! D18 D(11,1,4,10) 5.7597 -DE/DX = 0.0 ! ! D19 D(2,1,11,13) -114.8298 -DE/DX = 0.0 ! ! D20 D(2,1,11,15) 66.9845 -DE/DX = 0.0 ! ! D21 D(4,1,11,13) 140.3163 -DE/DX = 0.0 ! ! D22 D(4,1,11,15) -37.8693 -DE/DX = 0.0 ! ! D23 D(5,1,11,13) 12.3389 -DE/DX = 0.0 ! ! D24 D(5,1,11,15) -165.8467 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.7657 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -117.3776 -DE/DX = 0.0 ! ! D27 D(1,2,3,8) 117.867 -DE/DX = 0.0 ! ! D28 D(6,2,3,4) 114.6653 -DE/DX = 0.0 ! ! D29 D(6,2,3,7) -3.478 -DE/DX = 0.0 ! ! D30 D(6,2,3,8) -128.2334 -DE/DX = 0.0 ! ! D31 D(12,2,3,4) -120.1779 -DE/DX = 0.0 ! ! D32 D(12,2,3,7) 121.6788 -DE/DX = 0.0 ! ! D33 D(12,2,3,8) -3.0766 -DE/DX = 0.0 ! ! D34 D(1,2,12,14) -113.1275 -DE/DX = 0.0 ! ! D35 D(1,2,12,16) 69.7584 -DE/DX = 0.0 ! ! D36 D(3,2,12,14) -9.7438 -DE/DX = 0.0 ! ! D37 D(3,2,12,16) 173.1421 -DE/DX = 0.0 ! ! D38 D(6,2,12,14) 118.3261 -DE/DX = 0.0 ! ! D39 D(6,2,12,16) -58.788 -DE/DX = 0.0 ! ! D40 D(2,3,4,1) -0.7688 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -118.0092 -DE/DX = 0.0 ! ! D42 D(2,3,4,10) 115.9368 -DE/DX = 0.0 ! ! D43 D(7,3,4,1) 116.5496 -DE/DX = 0.0 ! ! D44 D(7,3,4,9) -0.6908 -DE/DX = 0.0 ! ! D45 D(7,3,4,10) -126.7448 -DE/DX = 0.0 ! ! D46 D(8,3,4,1) -117.3675 -DE/DX = 0.0 ! ! D47 D(8,3,4,9) 125.392 -DE/DX = 0.0 ! ! D48 D(8,3,4,10) -0.662 -DE/DX = 0.0 ! ! D49 D(1,11,15,17) 179.6922 -DE/DX = 0.0 ! ! D50 D(13,11,15,17) 1.39 -DE/DX = 0.0 ! ! D51 D(2,12,16,21) 179.2449 -DE/DX = 0.0 ! ! D52 D(14,12,16,21) 1.8768 -DE/DX = 0.0 ! ! D53 D(11,15,17,18) 47.8601 -DE/DX = 0.0 ! ! D54 D(11,15,17,19) 167.3272 -DE/DX = 0.0 ! ! D55 D(11,15,17,20) -73.8039 -DE/DX = 0.0 ! ! D56 D(12,16,21,22) -73.8434 -DE/DX = 0.0 ! ! D57 D(12,16,21,23) 47.8742 -DE/DX = 0.0 ! ! D58 D(12,16,21,24) 167.3398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157630 0.234758 0.098868 2 6 0 0.397086 0.158296 0.164583 3 6 0 0.474533 1.696076 -0.021192 4 6 0 -1.066138 1.774958 -0.065902 5 1 0 -1.554839 -0.283657 -0.803662 6 1 0 0.818533 -0.422222 -0.685051 7 1 0 0.986741 2.016043 -0.934766 8 1 0 0.934602 2.226145 0.827848 9 1 0 -1.488275 2.154073 -1.002727 10 1 0 -1.510266 2.342758 0.765023 11 6 0 -1.947905 -0.259604 1.283906 12 6 0 1.032096 -0.333534 1.440617 13 8 0 -2.699387 -1.204136 1.320300 14 8 0 1.713375 0.263932 2.236660 15 8 0 -1.743172 0.547391 2.380099 16 8 0 0.766947 -1.679716 1.568479 17 6 0 -2.453258 0.188673 3.596344 18 1 0 -2.337022 -0.880455 3.802702 19 1 0 -1.958872 0.809276 4.351591 20 1 0 -3.509291 0.447955 3.477303 21 6 0 1.312160 -2.350615 2.735803 22 1 0 2.390044 -2.476480 2.598002 23 1 0 1.100484 -1.770664 3.639987 24 1 0 0.781769 -3.309261 2.728889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557982 0.000000 3 C 2.194043 1.550896 0.000000 4 C 1.551688 2.192656 1.543337 0.000000 5 H 1.114042 2.223248 2.941081 2.240761 0.000000 6 H 2.225169 1.111979 2.246383 2.960225 2.380371 7 H 2.973164 2.237741 1.095150 2.242177 3.430078 8 H 2.979005 2.237151 1.101592 2.237257 3.893360 9 H 2.237545 2.983341 2.241827 1.095248 2.446750 10 H 2.238700 2.961486 2.230641 1.100038 3.059545 11 C 1.507727 2.631826 3.375822 2.595946 2.124386 12 C 2.630237 1.507779 2.562631 3.334355 3.425129 13 O 2.437073 3.574920 4.503843 3.669340 2.582340 14 O 3.579620 2.457088 2.946805 3.912887 4.497181 15 O 2.375840 3.104934 3.464663 2.819258 3.295822 16 O 3.086902 2.342224 3.742798 4.238652 3.600934 17 C 3.730029 4.461208 4.891911 4.225216 4.515562 18 H 4.043891 4.668004 5.400511 4.861323 4.710262 19 H 4.365514 4.848232 5.082235 4.609096 5.285298 20 H 4.121842 5.130088 5.446846 4.503803 4.762541 21 C 4.442684 3.707178 4.967731 5.525052 5.001980 22 H 5.116881 4.103103 5.285790 6.092315 5.651716 23 H 4.654064 4.036593 5.080780 5.567701 5.385902 24 H 4.820617 4.329850 5.719331 6.088916 5.205087 6 7 8 9 10 6 H 0.000000 7 H 2.456785 0.000000 8 H 3.052243 1.775857 0.000000 9 H 3.472690 2.479793 3.037520 0.000000 10 H 3.895015 3.038267 2.448454 1.777927 0.000000 11 C 3.399473 4.325878 3.833508 3.356454 2.689434 12 C 2.138209 3.341409 2.633809 4.302370 3.752676 13 O 4.124147 5.389101 5.021475 4.259203 3.781904 14 O 3.131765 3.695380 2.538015 4.931209 4.108418 15 O 4.110673 4.538468 3.521104 3.753653 2.426120 16 O 2.581153 4.469137 3.978995 5.137613 4.691646 17 C 5.422929 5.975269 4.826330 5.093667 3.680449 18 H 5.505219 6.471530 5.404096 5.746380 4.505566 19 H 5.882035 6.170777 4.774566 5.540638 3.926359 20 H 6.067328 6.491499 5.470810 5.202501 3.865598 21 C 3.957854 5.713727 4.972884 6.489318 5.820465 22 H 4.179481 5.884936 5.231294 7.031971 6.465082 23 H 4.539135 5.939735 4.889798 6.607573 5.657002 24 H 4.471167 6.467090 5.854745 6.994718 6.407458 11 12 13 14 15 11 C 0.000000 12 C 2.985034 0.000000 13 O 1.207556 3.833587 0.000000 14 O 3.819267 1.206148 4.739980 0.000000 15 O 1.376516 3.059537 2.259507 3.471115 0.000000 16 O 3.077031 1.377991 3.507598 2.262733 3.452453 17 C 2.409088 4.131290 2.679715 4.383519 1.453325 18 H 2.623205 4.150847 2.529506 4.490860 2.101238 19 H 3.248587 4.327317 3.713612 4.272672 2.000473 20 H 2.783803 5.038155 2.835139 5.371154 2.081567 21 C 4.136224 2.413412 4.405743 2.691835 4.226111 22 H 5.045709 2.788508 5.399416 2.845752 5.125890 23 H 4.138489 2.628164 4.487864 2.546476 3.879056 24 H 4.340450 3.252270 4.305128 3.725304 4.622851 16 17 18 19 20 16 O 0.000000 17 C 4.239438 0.000000 18 H 3.907070 1.095047 0.000000 19 H 4.622865 1.095429 1.816443 0.000000 20 H 5.143617 1.093893 1.801324 1.816241 0.000000 21 C 1.452586 4.622433 4.076294 4.826523 5.623895 22 H 2.080671 5.617588 5.132616 5.725760 6.642863 23 H 2.100158 4.058323 3.554630 4.064742 5.118472 24 H 2.000547 4.842873 4.096222 5.206402 5.752390 21 22 23 24 21 C 0.000000 22 H 1.093922 0.000000 23 H 1.094851 1.801908 0.000000 24 H 1.095611 1.815820 1.816304 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029105 0.820575 0.852830 2 6 0 -0.358045 1.440263 0.507707 3 6 0 0.334562 2.438921 -0.455753 4 6 0 1.706680 1.812080 -0.129792 5 1 0 1.302495 0.997596 1.918198 6 1 0 -0.828901 1.918834 1.394139 7 1 0 0.221480 3.491232 -0.174318 8 1 0 0.022924 2.334640 -1.507187 9 1 0 2.430291 2.487628 0.338811 10 1 0 2.194714 1.329536 -0.989477 11 6 0 1.246843 -0.644622 0.571707 12 6 0 -1.383790 0.560711 -0.161348 13 8 0 1.442509 -1.523399 1.376479 14 8 0 -1.843877 0.631046 -1.274076 15 8 0 1.237266 -0.890060 -0.782717 16 8 0 -1.813455 -0.378746 0.750610 17 6 0 1.443704 -2.267443 -1.197870 18 1 0 0.800766 -2.938946 -0.619214 19 1 0 1.163312 -2.240791 -2.256470 20 1 0 2.497879 -2.523556 -1.057426 21 6 0 -2.825001 -1.319169 0.300736 22 1 0 -3.785370 -0.799283 0.236907 23 1 0 -2.545592 -1.741161 -0.670115 24 1 0 -2.817898 -2.074339 1.094482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531570 0.9036565 0.6470870 ********************************************************************** 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) (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 -- -1.18467 -1.18250 -1.13636 -1.12234 -1.11796 Alpha occ. eigenvalues -- -0.97769 -0.96667 -0.89309 -0.88581 -0.78899 Alpha occ. eigenvalues -- -0.77930 -0.70632 -0.67058 -0.65481 -0.62573 Alpha occ. eigenvalues -- -0.61948 -0.60476 -0.59686 -0.58545 -0.55150 Alpha occ. eigenvalues -- -0.54160 -0.52936 -0.51909 -0.51389 -0.49552 Alpha occ. eigenvalues -- -0.48892 -0.47946 -0.45960 -0.45208 -0.44071 Alpha occ. eigenvalues -- -0.41812 -0.41750 -0.40781 -0.39963 Alpha virt. eigenvalues -- 0.01472 0.02452 0.04020 0.04438 0.09053 Alpha virt. eigenvalues -- 0.10039 0.10437 0.10751 0.11527 0.12811 Alpha virt. eigenvalues -- 0.13186 0.15992 0.16512 0.17450 0.17981 Alpha virt. eigenvalues -- 0.18888 0.19049 0.19083 0.19162 0.19342 Alpha virt. eigenvalues -- 0.19365 0.20661 0.20753 0.20890 0.21687 Alpha virt. eigenvalues -- 0.21949 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18467 -1.18250 -1.13636 -1.12234 -1.11796 1 1 C 1S 0.10407 0.10449 0.37322 -0.00213 -0.19589 2 1PX -0.01976 0.01812 -0.04494 -0.01278 0.02641 3 1PY -0.00947 -0.08535 0.08260 -0.01014 -0.05259 4 1PZ -0.02623 0.00461 -0.10437 0.00734 0.00118 5 2 C 1S 0.16056 -0.00054 0.36120 0.01458 -0.20074 6 1PX -0.03117 0.03006 0.12758 -0.03015 -0.05858 7 1PY -0.03967 -0.00574 0.00982 -0.04246 -0.00937 8 1PZ -0.05963 0.01870 -0.03128 0.03301 0.01031 9 3 C 1S 0.09338 -0.00243 0.32855 -0.04630 -0.17564 10 1PX -0.01250 0.00812 0.04076 0.00279 -0.01640 11 1PY -0.03961 -0.00183 -0.09988 0.00890 0.04830 12 1PZ 0.01533 0.00402 0.08029 0.00024 -0.04454 13 4 C 1S 0.06986 0.02006 0.34508 -0.02813 -0.16453 14 1PX -0.03271 -0.00238 -0.12177 0.01028 0.06345 15 1PY -0.01207 -0.01682 -0.03592 -0.00274 0.00297 16 1PZ 0.00717 0.00882 0.04161 0.00160 -0.02698 17 5 H 1S 0.03442 0.04846 0.11825 0.00018 -0.08743 18 6 H 1S 0.05154 0.00028 0.12493 0.01805 -0.07546 19 7 H 1S 0.02892 -0.00143 0.11312 -0.01626 -0.06318 20 8 H 1S 0.04481 -0.00499 0.11009 -0.02470 -0.05844 21 9 H 1S 0.02111 0.00688 0.11807 -0.00995 -0.06032 22 10 H 1S 0.02655 0.01144 0.12534 -0.01045 -0.04753 23 11 C 1S 0.15614 0.47822 0.09694 -0.00524 0.01650 24 1PX 0.00196 0.05017 -0.04038 -0.00907 -0.00508 25 1PY -0.03498 -0.22800 0.17056 0.00875 -0.03878 26 1PZ 0.01624 0.12982 -0.19026 -0.00853 -0.30742 27 12 C 1S 0.48462 -0.12539 0.01874 0.08589 -0.03536 28 1PX -0.11736 0.05022 0.12529 -0.03647 -0.05387 29 1PY -0.01979 0.00388 0.05709 -0.19563 -0.02906 30 1PZ -0.21600 0.08020 0.11540 0.30233 -0.05803 31 13 O 1S 0.14741 0.62550 -0.27077 -0.02339 -0.24178 32 1PX -0.01497 -0.05038 0.00909 -0.00086 0.01613 33 1PY 0.06120 0.22672 -0.04505 -0.00600 -0.09161 34 1PZ -0.06038 -0.22751 0.03236 0.00552 -0.00843 35 14 O 1S 0.60947 -0.19345 -0.18908 -0.32314 0.07499 36 1PX 0.11637 -0.03246 0.00127 -0.06415 -0.00387 37 1PY -0.02671 0.00773 0.02222 -0.04461 -0.01091 38 1PZ 0.29790 -0.08871 -0.05421 -0.05118 0.01368 39 15 O 1S 0.09461 0.24235 0.31128 0.00646 0.69833 40 1PX 0.00071 0.01736 0.00039 -0.00228 0.02638 41 1PY -0.00818 -0.06316 0.01992 -0.00053 -0.14434 42 1PZ 0.05220 0.14186 0.08372 0.00054 0.08788 43 16 O 1S 0.22976 -0.05131 -0.04263 0.76834 -0.00447 44 1PX -0.00855 0.01049 0.04540 -0.05266 -0.02241 45 1PY 0.05911 -0.01164 0.03235 0.01901 -0.02307 46 1PZ -0.14027 0.03708 0.02542 -0.16278 -0.00449 47 17 C 1S 0.02738 0.09762 0.05138 0.00169 0.26189 48 1PX -0.00299 -0.00644 -0.00723 -0.00099 -0.02251 49 1PY 0.01731 0.05193 0.05214 0.00096 0.15413 50 1PZ 0.01643 0.05336 0.02123 0.00009 0.06357 51 18 H 1S 0.01450 0.05003 0.01599 0.00121 0.09604 52 19 H 1S 0.00657 0.02335 0.01611 0.00085 0.09231 53 20 H 1S 0.01144 0.04206 0.01710 0.00017 0.09538 54 21 C 1S 0.08790 -0.02550 -0.05473 0.25196 0.02267 55 1PX 0.04237 -0.01039 -0.01458 0.12173 0.00391 56 1PY 0.05414 -0.01492 -0.01733 0.12152 0.00368 57 1PZ -0.01279 0.00366 -0.00117 0.03713 0.00020 58 22 H 1S 0.03813 -0.01141 -0.02220 0.09107 0.00904 59 23 H 1S 0.04629 -0.01280 -0.02322 0.09176 0.01047 60 24 H 1S 0.02030 -0.00577 -0.01873 0.08675 0.00861 6 7 8 9 10 O O O O O Eigenvalues -- -0.97769 -0.96667 -0.89309 -0.88581 -0.78899 1 1 C 1S 0.15129 -0.15097 0.36178 0.18959 -0.01040 2 1PX 0.11701 -0.01344 0.11311 -0.13578 0.08096 3 1PY -0.02690 0.18763 -0.06497 -0.09676 0.14459 4 1PZ -0.03650 -0.00397 0.04532 0.08442 -0.03895 5 2 C 1S -0.26286 0.04205 -0.20019 0.31528 -0.03186 6 1PX 0.16666 0.04947 0.11019 -0.05944 -0.10176 7 1PY 0.06598 0.13070 -0.10489 -0.09194 -0.15200 8 1PZ 0.01651 -0.04538 0.10203 0.06272 0.02661 9 3 C 1S 0.01106 0.28250 -0.29355 -0.20620 -0.30739 10 1PX 0.09474 0.02883 0.10294 -0.14770 0.14825 11 1PY 0.01067 0.00222 -0.02139 -0.05408 -0.08585 12 1PZ -0.01298 0.01694 0.01064 0.05999 0.02785 13 4 C 1S 0.20305 0.16021 0.14988 -0.34871 0.34802 14 1PX 0.01066 -0.05687 0.07702 -0.02877 0.17586 15 1PY -0.03082 0.09067 -0.10416 -0.08147 -0.02879 16 1PZ 0.01764 -0.02727 0.09094 0.07117 0.01676 17 5 H 1S 0.05923 -0.05255 0.18972 0.09953 0.00272 18 6 H 1S -0.12853 0.01804 -0.09260 0.15716 -0.01852 19 7 H 1S 0.00280 0.12994 -0.14943 -0.10641 -0.19350 20 8 H 1S -0.00284 0.11317 -0.15091 -0.09784 -0.17257 21 9 H 1S 0.09001 0.07598 0.08211 -0.18074 0.22181 22 10 H 1S 0.09481 0.04579 0.06976 -0.17569 0.20204 23 11 C 1S 0.13949 -0.28759 0.11232 0.08878 -0.20275 24 1PX 0.01259 0.03777 -0.00555 -0.05297 0.03690 25 1PY 0.09619 -0.16407 0.19804 0.10713 -0.05514 26 1PZ -0.04925 0.12313 0.10292 0.04591 0.02995 27 12 C 1S -0.31158 -0.10069 -0.07303 0.11064 0.24545 28 1PX -0.09704 -0.01374 -0.07789 0.12712 0.01090 29 1PY -0.03939 0.03374 -0.11247 0.13222 -0.02244 30 1PZ -0.20616 -0.05681 -0.03044 0.02947 0.08726 31 13 O 1S -0.07306 0.16971 -0.13898 -0.10089 0.18636 32 1PX 0.00488 0.01342 -0.00142 -0.02315 0.03351 33 1PY 0.03559 -0.06618 0.06964 0.04368 -0.08653 34 1PZ -0.01088 0.02757 0.02165 0.00683 0.08203 35 14 O 1S 0.16451 0.01722 0.10545 -0.09208 -0.18987 36 1PX -0.03914 -0.00923 -0.03036 0.03833 0.02829 37 1PY -0.02485 0.00982 -0.04201 0.03035 -0.03833 38 1PZ -0.06481 -0.02757 -0.01574 0.02776 0.14135 39 15 O 1S 0.01767 -0.07797 -0.20563 -0.08972 0.14198 40 1PX -0.00376 0.03745 0.02412 -0.01412 0.01560 41 1PY 0.12900 -0.27049 -0.09415 -0.04057 -0.02084 42 1PZ 0.10620 -0.24807 -0.07487 -0.01007 -0.15664 43 16 O 1S -0.03331 -0.01100 0.09347 -0.24595 -0.23445 44 1PX -0.23583 -0.11013 0.05002 -0.06301 0.07624 45 1PY -0.29636 -0.12517 0.04198 -0.07330 0.16666 46 1PZ 0.02986 0.01699 -0.00403 -0.00223 -0.14170 47 17 C 1S -0.19443 0.46014 0.38488 0.15820 -0.09899 48 1PX 0.00478 -0.00321 0.01564 0.00041 -0.01296 49 1PY -0.01348 0.01514 -0.08416 -0.04136 0.10624 50 1PZ 0.00839 -0.02761 -0.04705 -0.01739 -0.01113 51 18 H 1S -0.08082 0.19398 0.18134 0.07987 -0.08050 52 19 H 1S -0.09061 0.21833 0.19607 0.08053 -0.03766 53 20 H 1S -0.08165 0.19958 0.18996 0.07588 -0.06817 54 21 C 1S 0.44731 0.21648 -0.19721 0.38128 0.15762 55 1PX 0.01903 0.00538 0.03386 -0.08012 -0.11802 56 1PY 0.00317 -0.00090 0.03189 -0.08119 -0.07895 57 1PZ 0.03339 0.01659 0.00223 -0.02264 -0.10549 58 22 H 1S 0.18977 0.09324 -0.09722 0.19116 0.11528 59 23 H 1S 0.18551 0.09010 -0.09036 0.18849 0.12582 60 24 H 1S 0.20869 0.10250 -0.10020 0.19489 0.06266 11 12 13 14 15 O O O O O Eigenvalues -- -0.77930 -0.70632 -0.67058 -0.65481 -0.62573 1 1 C 1S -0.20449 -0.17585 -0.00408 0.06961 0.08429 2 1PX 0.09407 -0.07643 -0.04239 -0.17817 0.14379 3 1PY -0.19046 0.13461 0.19781 0.12386 0.12691 4 1PZ -0.14295 -0.16778 0.12431 -0.21627 0.02242 5 2 C 1S -0.16782 0.24131 0.03111 -0.04045 -0.04249 6 1PX -0.14399 -0.08759 0.09089 0.32977 0.04277 7 1PY -0.06022 0.00760 0.18196 -0.12933 0.11322 8 1PZ -0.18094 0.05340 0.27948 -0.14702 -0.08698 9 3 C 1S 0.14912 -0.25064 0.01713 -0.00696 -0.00454 10 1PX 0.03092 0.02900 0.05179 0.05454 -0.07042 11 1PY 0.05234 -0.17432 0.13761 -0.20943 -0.03985 12 1PZ -0.14407 0.12721 0.19147 0.01742 0.07564 13 4 C 1S 0.10764 0.17097 -0.02114 -0.07947 -0.06626 14 1PX 0.05370 0.11268 -0.03689 -0.25968 -0.08242 15 1PY 0.03483 -0.03056 0.12913 -0.12363 -0.08705 16 1PZ -0.14688 -0.02133 0.15254 0.00299 0.14548 17 5 H 1S -0.17576 -0.17455 0.08421 -0.11841 0.08845 18 6 H 1S -0.13948 0.15834 0.18106 -0.22269 -0.04754 19 7 H 1S 0.07745 -0.20375 0.11830 -0.13748 -0.01281 20 8 H 1S 0.13814 -0.18012 -0.12739 -0.01726 -0.03555 21 9 H 1S 0.04856 0.10712 0.06415 -0.20053 -0.06480 22 10 H 1S 0.12076 0.12455 -0.13151 -0.08291 -0.09967 23 11 C 1S 0.25850 0.00870 -0.00303 -0.10224 -0.05576 24 1PX 0.00446 0.01466 0.02099 -0.13320 0.24566 25 1PY 0.01431 -0.18644 -0.19069 -0.05039 0.00187 26 1PZ -0.10905 -0.20450 -0.13777 -0.14559 -0.10348 27 12 C 1S 0.20640 -0.07457 -0.08686 -0.01198 0.09506 28 1PX 0.02316 0.11322 -0.25265 0.10296 -0.13750 29 1PY -0.01966 0.19639 -0.20682 -0.24795 0.09713 30 1PZ 0.05156 -0.00522 0.09730 -0.09466 -0.15128 31 13 O 1S -0.21888 -0.00507 -0.07411 0.21174 0.08167 32 1PX -0.01662 0.00616 -0.00042 -0.06084 0.24198 33 1PY 0.08074 -0.11866 -0.07288 -0.25022 -0.09421 34 1PZ -0.14954 -0.14514 -0.15796 0.06706 0.00236 35 14 O 1S -0.21337 0.13527 0.09663 -0.03805 -0.32649 36 1PX 0.05520 0.01746 -0.23629 0.10481 0.07820 37 1PY -0.01743 0.12613 -0.15422 -0.20098 0.04820 38 1PZ 0.12643 -0.11380 -0.02620 -0.02911 0.37268 39 15 O 1S -0.26435 -0.15915 -0.10925 -0.02205 -0.02121 40 1PX 0.00465 0.00737 0.01351 -0.14535 0.26271 41 1PY 0.07858 0.05741 -0.06504 0.09904 0.06790 42 1PZ 0.27513 0.29291 0.25762 0.10858 0.10088 43 16 O 1S -0.15820 0.14415 -0.12849 -0.04879 -0.06399 44 1PX 0.06588 -0.08275 0.04522 0.14679 -0.32752 45 1PY 0.12226 -0.16314 0.25315 -0.09606 -0.10274 46 1PZ -0.12523 0.22461 -0.19994 -0.18539 -0.09677 47 17 C 1S 0.16468 0.04532 -0.00818 0.03052 0.00935 48 1PX 0.03671 0.03445 0.01481 -0.05708 0.20888 49 1PY -0.20711 -0.17466 -0.08543 -0.13943 -0.04474 50 1PZ 0.01872 0.08680 0.14178 0.01966 0.05645 51 18 H 1S 0.14265 0.10342 0.06946 0.10115 -0.03844 52 19 H 1S 0.06141 -0.03527 -0.09383 0.01194 -0.06611 53 20 H 1S 0.12755 0.07407 0.02739 0.00473 0.14674 54 21 C 1S 0.09923 -0.03153 0.02372 -0.01249 -0.06438 55 1PX -0.07805 0.07011 -0.12196 0.09264 0.09101 56 1PY -0.05444 0.02108 0.00928 -0.04606 0.23216 57 1PZ -0.08240 0.15572 -0.19729 -0.11857 0.07880 58 22 H 1S 0.07385 -0.05157 0.08902 -0.06761 -0.02032 59 23 H 1S 0.08814 -0.09249 0.10128 0.08785 -0.12648 60 24 H 1S 0.03498 0.04373 -0.08057 -0.04067 -0.10248 16 17 18 19 20 O O O O O Eigenvalues -- -0.61948 -0.60476 -0.59686 -0.58545 -0.55150 1 1 C 1S 0.01345 -0.02669 0.04827 0.15491 -0.07056 2 1PX 0.03774 0.01162 0.09843 0.07971 -0.00063 3 1PY -0.08720 0.05992 -0.02023 0.13024 0.07189 4 1PZ -0.12131 -0.01973 0.23799 0.12525 -0.14361 5 2 C 1S 0.01465 0.03461 -0.04238 -0.16148 -0.06025 6 1PX -0.04441 0.03204 -0.15141 0.03869 0.10539 7 1PY 0.01688 -0.03514 -0.01157 -0.19421 0.03850 8 1PZ 0.03073 -0.05456 0.10625 -0.15346 -0.08250 9 3 C 1S 0.02810 -0.00140 0.01955 0.04042 0.00396 10 1PX -0.04418 -0.00514 -0.05908 0.02524 0.12467 11 1PY -0.00963 -0.07388 0.29453 0.00047 0.07510 12 1PZ -0.07376 -0.00153 -0.02194 -0.15074 0.34012 13 4 C 1S -0.04329 -0.01176 -0.01948 -0.03522 0.00028 14 1PX -0.03571 -0.04446 0.20175 -0.09567 -0.15323 15 1PY -0.14622 -0.03314 0.13531 -0.01234 0.17714 16 1PZ -0.09670 -0.00162 0.11970 0.12612 0.25359 17 5 H 1S -0.07029 -0.01898 0.19429 0.18091 -0.12765 18 6 H 1S 0.04367 -0.03328 0.07855 -0.22808 -0.09979 19 7 H 1S -0.00046 -0.04890 0.20470 -0.00895 0.10214 20 8 H 1S 0.06569 0.00572 0.02324 0.11251 -0.25219 21 9 H 1S -0.12353 -0.04130 0.17564 -0.02906 0.07925 22 10 H 1S 0.07165 -0.00628 -0.04233 -0.11523 -0.23475 23 11 C 1S -0.04547 0.01397 -0.07293 -0.09139 0.06270 24 1PX 0.14575 0.28309 -0.00419 0.00444 0.01929 25 1PY 0.19283 -0.05621 0.06840 -0.08657 -0.03169 26 1PZ -0.09701 0.04659 -0.12870 -0.07522 0.01560 27 12 C 1S -0.08176 -0.01426 0.05399 0.06261 0.04918 28 1PX -0.09333 0.18085 0.15657 0.04587 -0.01213 29 1PY 0.02778 -0.12952 -0.03811 0.11210 -0.02910 30 1PZ 0.17255 0.00694 -0.06972 0.07161 -0.04031 31 13 O 1S 0.26442 -0.15010 0.20350 0.03973 -0.06568 32 1PX 0.20653 0.23099 0.06179 0.02172 -0.00893 33 1PY -0.14973 0.15254 -0.22191 -0.17882 0.14300 34 1PZ 0.22554 -0.15705 0.17280 -0.03386 -0.08185 35 14 O 1S 0.21168 0.10847 -0.03825 0.04547 -0.06006 36 1PX -0.21691 0.10040 0.18947 0.04059 0.07190 37 1PY 0.06003 -0.11076 -0.04154 0.16896 -0.02440 38 1PZ -0.19083 -0.19200 0.00346 -0.02903 0.12767 39 15 O 1S 0.08652 -0.06004 0.05089 -0.08267 0.05453 40 1PX 0.17906 0.41557 -0.03874 0.00070 -0.01991 41 1PY 0.36409 -0.15115 0.21603 -0.23209 0.20621 42 1PZ -0.01312 -0.03451 0.12948 0.14447 -0.07038 43 16 O 1S 0.02625 0.03591 0.03018 0.11629 0.07060 44 1PX 0.02052 0.30677 0.23217 0.09062 0.13543 45 1PY 0.27014 -0.09441 -0.21300 0.23049 0.10317 46 1PZ 0.08387 -0.03652 0.01517 0.29852 0.19606 47 17 C 1S 0.06406 -0.03761 0.03488 -0.02525 0.01030 48 1PX 0.20620 0.31846 0.02324 -0.03648 0.03442 49 1PY -0.16108 0.18899 -0.20722 0.02356 -0.02263 50 1PZ -0.15383 0.07541 0.01183 0.28244 -0.32893 51 18 H 1S -0.03222 -0.19451 0.10115 0.09011 -0.11934 52 19 H 1S 0.09621 -0.12004 0.00472 -0.19479 0.22564 53 20 H 1S 0.17760 0.15829 0.06884 -0.01866 0.00498 54 21 C 1S 0.04048 0.02582 0.00657 0.04360 0.01162 55 1PX -0.21930 0.10733 0.20441 -0.28610 -0.15247 56 1PY -0.00408 -0.23180 -0.23905 -0.10905 -0.18061 57 1PZ -0.04400 -0.09910 0.01876 0.19225 0.22252 58 22 H 1S 0.14851 -0.11659 -0.19176 0.15290 0.03372 59 23 H 1S 0.01211 0.14862 0.08881 -0.11107 -0.10706 60 24 H 1S 0.00225 0.07249 0.12437 0.17028 0.21006 21 22 23 24 25 O O O O O Eigenvalues -- -0.54160 -0.52936 -0.51909 -0.51389 -0.49552 1 1 C 1S -0.00624 -0.02148 0.00771 -0.03586 -0.02191 2 1PX -0.29538 0.05689 0.09481 0.00063 -0.30634 3 1PY -0.08297 0.02904 -0.04462 -0.24401 -0.07212 4 1PZ 0.09174 0.04039 -0.11011 -0.27913 0.09752 5 2 C 1S 0.01316 0.03731 -0.03123 0.03752 0.00062 6 1PX 0.09887 -0.04217 -0.04437 -0.00896 0.06003 7 1PY -0.19090 -0.07444 -0.02497 0.07401 -0.35185 8 1PZ 0.14376 -0.17187 -0.26995 -0.00939 0.09425 9 3 C 1S -0.00373 -0.01559 -0.00116 -0.00136 0.01093 10 1PX 0.14823 -0.10260 -0.04398 0.00916 0.40752 11 1PY 0.09965 0.04558 0.00737 0.14774 0.02048 12 1PZ -0.06262 0.05061 0.16195 0.27857 -0.07001 13 4 C 1S 0.00732 -0.01200 0.01042 0.01342 0.00451 14 1PX 0.05126 0.12844 0.00179 0.00814 -0.18309 15 1PY 0.19922 0.11386 0.10478 -0.00462 0.39330 16 1PZ -0.13813 0.19847 0.26303 0.00442 -0.10354 17 5 H 1S -0.00108 0.02998 -0.06428 -0.24370 -0.00678 18 6 H 1S 0.00072 -0.09207 -0.17357 0.03792 -0.07959 19 7 H 1S 0.04588 0.04082 0.03601 0.15756 -0.02559 20 8 H 1S 0.00548 -0.01718 -0.10115 -0.20654 -0.03039 21 9 H 1S 0.07623 0.16973 0.13660 0.00780 0.06177 22 10 H 1S 0.03742 -0.10945 -0.17907 0.00090 -0.12287 23 11 C 1S -0.00548 -0.00012 0.02095 0.04435 -0.00099 24 1PX -0.25348 0.10779 -0.18560 0.03379 0.17381 25 1PY -0.01585 -0.01486 0.05883 0.28313 0.05302 26 1PZ 0.01761 -0.02103 0.02941 0.08804 0.01229 27 12 C 1S 0.01092 0.00238 0.00643 0.00228 0.04589 28 1PX 0.06887 0.32344 -0.01966 0.02769 0.00128 29 1PY -0.08682 -0.05477 0.24066 -0.08624 0.12264 30 1PZ -0.06471 -0.02293 0.11903 -0.02678 0.08694 31 13 O 1S 0.02029 -0.01288 0.03909 0.10181 0.00012 32 1PX -0.34296 0.15995 -0.27621 0.13832 0.35749 33 1PY -0.06635 0.03171 -0.03788 0.05521 0.10376 34 1PZ 0.06934 -0.04472 0.12689 0.32984 0.03562 35 14 O 1S -0.03027 0.09451 0.07238 -0.00379 0.04393 36 1PX 0.12662 0.32164 -0.19741 0.04466 -0.14015 37 1PY -0.13741 -0.11757 0.36173 -0.16112 0.18952 38 1PZ 0.01087 -0.34907 -0.06882 -0.00617 -0.01042 39 15 O 1S 0.01441 0.00805 0.00212 -0.02266 0.03606 40 1PX 0.11824 -0.02414 -0.00265 0.02992 0.03522 41 1PY 0.02751 0.04688 -0.04532 -0.20964 0.05818 42 1PZ 0.00673 0.00851 -0.00025 -0.03126 0.00237 43 16 O 1S -0.03490 0.00883 0.02818 -0.01614 -0.05621 44 1PX -0.09961 -0.09287 -0.02633 0.00574 -0.12099 45 1PY -0.01839 -0.01932 -0.01763 -0.00358 -0.05543 46 1PZ 0.01047 -0.07136 -0.04085 0.00207 -0.06421 47 17 C 1S 0.00110 0.00084 0.00308 0.01611 0.00385 48 1PX 0.44927 -0.09788 0.20899 -0.08181 -0.12425 49 1PY 0.04231 -0.02938 0.04134 0.03227 -0.08095 50 1PZ 0.03962 -0.08461 0.07236 0.40648 0.03812 51 18 H 1S -0.18677 0.02054 -0.07734 0.17790 0.10462 52 19 H 1S -0.10892 0.07846 -0.09016 -0.27005 -0.00359 53 20 H 1S 0.30394 -0.06932 0.14706 -0.01944 -0.06965 54 21 C 1S -0.00665 0.00638 0.01272 -0.00542 0.00729 55 1PX -0.12631 -0.20398 0.16829 -0.06247 0.14551 56 1PY 0.17024 0.39359 0.00035 0.01512 0.03816 57 1PZ 0.14378 -0.15806 -0.31519 0.12053 -0.02745 58 22 H 1S 0.12628 0.27133 -0.08835 0.03800 -0.07902 59 23 H 1S -0.16252 -0.04224 0.23375 -0.09385 0.03442 60 24 H 1S -0.01347 -0.28070 -0.16229 0.05452 -0.03132 26 27 28 29 30 O O O O O Eigenvalues -- -0.48892 -0.47946 -0.45960 -0.45208 -0.44071 1 1 C 1S -0.10375 -0.02366 0.08621 0.04534 -0.03167 2 1PX 0.04855 0.07794 0.03356 -0.36754 -0.06631 3 1PY 0.07104 0.05214 0.18682 0.01153 -0.10969 4 1PZ 0.19380 0.02396 -0.14601 -0.07353 0.36368 5 2 C 1S -0.00267 0.04965 -0.05955 0.09785 0.02175 6 1PX 0.01728 -0.05058 -0.04276 0.36292 0.10913 7 1PY 0.18919 -0.01660 -0.23103 -0.13460 0.09891 8 1PZ -0.06477 -0.19188 0.09944 -0.08807 -0.32695 9 3 C 1S 0.01874 0.01486 -0.04163 -0.03678 0.03987 10 1PX 0.02695 -0.14565 0.06308 -0.39416 -0.03728 11 1PY -0.25680 -0.12796 0.40939 0.09283 -0.02804 12 1PZ 0.03526 -0.06726 0.07332 -0.04696 0.42733 13 4 C 1S 0.00707 -0.00746 0.01217 -0.07319 -0.03274 14 1PX -0.06620 0.08329 -0.08493 0.44452 0.08145 15 1PY 0.09311 0.04885 -0.34077 -0.01319 0.00892 16 1PZ -0.06152 0.17335 -0.03668 0.06640 -0.41399 17 5 H 1S 0.10718 0.02637 -0.03336 -0.10156 0.23761 18 6 H 1S 0.01696 -0.08350 -0.03732 -0.17050 -0.20708 19 7 H 1S -0.17654 -0.08987 0.30385 0.07548 0.09392 20 8 H 1S -0.00094 0.08876 -0.11456 0.08895 -0.29134 21 9 H 1S -0.00568 0.12157 -0.22058 0.21592 -0.11625 22 10 H 1S -0.00402 -0.09278 0.12404 0.08254 0.26894 23 11 C 1S -0.07230 -0.02608 -0.08715 -0.02628 -0.01276 24 1PX 0.00777 -0.00633 0.01598 0.05165 0.00383 25 1PY -0.03742 -0.02836 -0.13991 -0.03235 -0.02696 26 1PZ 0.19032 0.05262 0.08510 0.03137 -0.04265 27 12 C 1S -0.04000 0.07955 0.06578 -0.05759 0.03388 28 1PX -0.00804 -0.00140 0.08103 -0.10228 0.02858 29 1PY -0.00800 -0.10475 0.06460 -0.00855 0.01628 30 1PZ -0.08024 0.19893 0.06539 -0.05294 0.04826 31 13 O 1S -0.11195 -0.03696 -0.09553 -0.03150 0.00982 32 1PX -0.08284 -0.04880 -0.08741 0.14187 0.00464 33 1PY 0.32937 0.09135 0.03720 0.03366 -0.10377 34 1PZ 0.04473 -0.00997 -0.30441 -0.13336 -0.01481 35 14 O 1S -0.05041 0.13131 0.04455 -0.04721 0.03266 36 1PX 0.10740 -0.24730 0.04928 -0.20025 -0.06044 37 1PY -0.01575 -0.12887 0.15716 -0.01389 0.09832 38 1PZ 0.06064 -0.23805 -0.09923 0.20024 -0.06640 39 15 O 1S 0.21686 0.06521 0.09309 0.03341 -0.02211 40 1PX -0.06814 -0.03975 -0.00639 0.03292 0.07159 41 1PY 0.32676 0.10119 0.19561 0.07786 -0.01502 42 1PZ -0.17914 -0.05919 -0.24596 -0.10756 0.07383 43 16 O 1S 0.08764 -0.20813 -0.04552 0.04953 -0.01148 44 1PX 0.09681 -0.15847 -0.06383 0.04615 0.03026 45 1PY 0.04158 0.01004 -0.03569 0.01396 0.00957 46 1PZ 0.12744 -0.39611 -0.09440 0.13614 -0.11111 47 17 C 1S 0.00176 -0.00136 -0.01581 -0.00570 -0.00234 48 1PX 0.05954 0.03628 0.00940 -0.03161 -0.03984 49 1PY -0.32816 -0.09317 -0.13265 -0.05244 0.01423 50 1PZ 0.28022 0.05904 0.11501 0.05065 -0.05428 51 18 H 1S 0.24141 0.05125 0.11241 0.06280 -0.01084 52 19 H 1S -0.22492 -0.05454 -0.09973 -0.03607 0.05129 53 20 H 1S 0.13389 0.05022 0.03941 -0.01024 -0.04315 54 21 C 1S -0.00344 0.00277 0.01321 -0.01213 0.00360 55 1PX -0.09216 0.13236 0.05990 -0.03517 -0.01404 56 1PY -0.02338 -0.03033 0.05760 -0.04590 -0.00532 57 1PZ -0.11929 0.41170 0.01906 -0.05753 0.04923 58 22 H 1S 0.05809 -0.12217 -0.01558 0.00701 0.00762 59 23 H 1S 0.07069 -0.24937 -0.01762 0.04571 -0.04077 60 24 H 1S -0.05573 0.24995 -0.01408 -0.01370 0.03342 31 32 33 34 35 O O O O V Eigenvalues -- -0.41812 -0.41750 -0.40781 -0.39963 0.01472 1 1 C 1S -0.00977 -0.00507 -0.03231 -0.04724 -0.06864 2 1PX 0.02778 -0.00583 -0.13709 0.02002 0.20794 3 1PY 0.02545 -0.00577 0.16032 0.28390 -0.00929 4 1PZ -0.01785 -0.02267 -0.02791 0.05064 -0.00316 5 2 C 1S -0.01100 0.00380 -0.04996 0.03406 0.10222 6 1PX -0.01035 -0.00072 0.22489 -0.06808 0.16689 7 1PY 0.03757 -0.00700 0.08068 -0.20333 -0.11278 8 1PZ 0.05466 0.02910 0.14759 -0.07988 0.06512 9 3 C 1S -0.00430 0.00183 -0.03370 -0.01715 0.01317 10 1PX 0.00287 0.01830 -0.09832 -0.00414 0.01864 11 1PY -0.00474 -0.02285 0.03140 0.12716 -0.01184 12 1PZ -0.02894 -0.04270 -0.02992 -0.01474 0.00702 13 4 C 1S 0.01008 -0.00876 -0.01227 0.01757 -0.06586 14 1PX -0.01549 -0.01674 0.09165 -0.02012 0.05376 15 1PY -0.02634 0.05077 -0.07620 -0.15956 0.07614 16 1PZ 0.01371 0.05650 0.00215 -0.00441 -0.07308 17 5 H 1S -0.00911 -0.02497 -0.04558 0.06650 -0.01513 18 6 H 1S 0.04342 0.01738 0.01755 -0.08806 0.05865 19 7 H 1S -0.01305 -0.02930 0.00756 0.09455 0.00524 20 8 H 1S 0.02096 0.03159 0.04618 -0.02281 0.00172 21 9 H 1S -0.01215 0.03342 0.00311 -0.09136 -0.00277 22 10 H 1S -0.00457 -0.05004 0.05057 0.06132 -0.01040 23 11 C 1S -0.00249 0.00923 -0.02464 -0.08300 0.00802 24 1PX -0.00503 0.02398 0.00870 0.02095 0.59034 25 1PY -0.00452 0.01822 -0.04353 -0.12967 0.09907 26 1PZ 0.00068 -0.00048 -0.00836 -0.01660 -0.03920 27 12 C 1S -0.01057 -0.00369 -0.04977 0.06341 0.00045 28 1PX 0.00668 0.00273 -0.06622 0.07142 0.33311 29 1PY -0.02456 -0.00939 -0.04865 0.05515 -0.29007 30 1PZ -0.01701 -0.00696 -0.03411 0.04507 -0.14100 31 13 O 1S -0.00052 0.00392 -0.00572 -0.02441 -0.00058 32 1PX 0.12867 -0.40378 -0.02095 -0.07405 -0.36913 33 1PY 0.05779 -0.06629 0.30659 0.43578 -0.06644 34 1PZ 0.02769 0.04583 0.32836 0.43425 0.02660 35 14 O 1S -0.00415 -0.00262 -0.01352 0.01854 0.00584 36 1PX -0.23515 -0.06270 0.40836 -0.27533 -0.19640 37 1PY 0.31481 0.06811 0.48930 -0.30876 0.18377 38 1PZ 0.13266 0.04105 -0.12579 0.06873 0.10943 39 15 O 1S 0.00033 -0.00196 -0.00537 0.00564 -0.01314 40 1PX -0.21344 0.72924 0.03555 0.02354 -0.20917 41 1PY -0.03956 0.11151 -0.05921 -0.06743 -0.02007 42 1PZ 0.02463 -0.01824 0.21097 0.31375 -0.00498 43 16 O 1S 0.00235 0.00013 -0.00116 -0.00883 0.00295 44 1PX 0.53011 0.16074 -0.05595 -0.01294 -0.11478 45 1PY -0.44342 -0.13963 0.21152 -0.11938 0.09561 46 1PZ -0.25298 -0.06943 -0.27456 0.19910 0.04775 47 17 C 1S 0.00156 0.00158 0.00944 0.00695 0.00753 48 1PX 0.08287 -0.28976 -0.01662 -0.00760 -0.00293 49 1PY 0.01146 -0.04239 -0.01077 -0.03805 0.02473 50 1PZ -0.00519 0.00515 -0.05163 -0.08839 0.01017 51 18 H 1S -0.05747 0.19081 -0.02144 -0.03723 -0.02640 52 19 H 1S -0.01408 0.06066 0.04783 0.07347 -0.01046 53 20 H 1S 0.07240 -0.25193 -0.01962 -0.01550 0.03666 54 21 C 1S 0.00087 -0.00054 0.01061 -0.00260 -0.00128 55 1PX -0.21588 -0.06577 -0.00207 0.03076 -0.00499 56 1PY 0.17658 0.05766 -0.09600 0.06420 -0.00561 57 1PZ 0.08890 0.02603 0.04698 -0.03526 -0.00202 58 22 H 1S 0.25104 0.07778 -0.04781 0.01126 -0.02744 59 23 H 1S -0.19573 -0.05932 -0.02127 0.02747 0.02080 60 24 H 1S -0.05232 -0.01880 0.08663 -0.05810 0.00544 36 37 38 39 40 V V V V V Eigenvalues -- 0.02452 0.04020 0.04438 0.09053 0.10039 1 1 C 1S 0.07192 -0.11980 -0.09130 0.15211 -0.09308 2 1PX -0.05691 -0.01417 -0.05161 -0.19943 0.59026 3 1PY 0.00681 0.22669 0.27069 0.20130 0.10768 4 1PZ -0.04195 0.05905 0.03223 -0.09381 -0.06674 5 2 C 1S 0.04869 -0.14373 0.10964 -0.09337 0.18260 6 1PX 0.02952 0.18087 -0.12992 0.11529 0.47141 7 1PY -0.03867 0.12525 -0.05682 0.57385 -0.12736 8 1PZ -0.01886 0.15438 -0.13450 -0.15358 0.12580 9 3 C 1S -0.01424 0.02657 -0.06623 -0.16848 0.01571 10 1PX 0.01146 -0.06327 0.05231 0.24147 0.12271 11 1PY 0.01996 -0.03798 0.07912 0.25103 0.00806 12 1PZ -0.01804 0.04466 -0.07518 -0.23762 -0.02156 13 4 C 1S -0.03583 -0.03063 -0.01917 -0.06748 -0.17089 14 1PX 0.02522 0.01487 -0.01225 0.08435 0.20733 15 1PY 0.06115 0.02672 0.04134 0.06665 0.16082 16 1PZ -0.05945 -0.00979 -0.01541 -0.07023 -0.17019 17 5 H 1S -0.03006 0.00900 0.07671 -0.03124 -0.04581 18 6 H 1S -0.08666 -0.05108 -0.00719 0.00541 0.02005 19 7 H 1S 0.00167 -0.03284 0.01571 -0.06477 -0.00322 20 8 H 1S -0.00452 0.03196 -0.01867 -0.00137 0.01548 21 9 H 1S 0.00956 -0.01270 -0.01508 -0.02770 -0.06143 22 10 H 1S -0.00428 0.03009 0.01662 -0.00520 -0.02959 23 11 C 1S -0.03474 0.25441 0.26364 0.03484 0.08225 24 1PX 0.47735 0.02202 -0.02883 0.03810 -0.24935 25 1PY 0.08392 0.07390 0.04033 0.12554 -0.00788 26 1PZ 0.00845 -0.18617 -0.25038 0.07799 0.04843 27 12 C 1S -0.03668 0.29172 -0.20322 0.29530 0.06198 28 1PX -0.43932 -0.07396 0.03063 0.23285 0.01114 29 1PY 0.41921 -0.04084 0.13241 0.14006 0.21264 30 1PZ 0.17725 0.25119 -0.17931 -0.07182 0.07013 31 13 O 1S -0.00115 0.01999 0.02775 0.00866 -0.01188 32 1PX -0.28823 -0.01778 0.00556 -0.02226 0.11982 33 1PY -0.04803 -0.01121 0.02591 -0.03136 -0.03032 34 1PZ -0.00426 0.08989 0.10280 -0.04055 0.01391 35 14 O 1S -0.00345 0.02496 -0.02355 -0.04188 0.01261 36 1PX 0.26233 0.06263 -0.03858 -0.16690 0.01682 37 1PY -0.25141 0.02719 -0.07177 -0.04028 -0.08406 38 1PZ -0.11352 -0.10012 0.04892 -0.13686 -0.00541 39 15 O 1S 0.02487 -0.14790 -0.18601 0.04602 0.02398 40 1PX -0.16935 -0.05535 -0.04784 0.00343 0.06979 41 1PY -0.05994 0.21016 0.27119 -0.09097 -0.05854 42 1PZ 0.03545 -0.17284 -0.20402 0.02849 -0.03229 43 16 O 1S 0.02666 -0.17894 0.15930 0.04443 0.04096 44 1PX 0.14494 0.15526 -0.11933 -0.05181 -0.02643 45 1PY -0.13672 -0.01951 -0.01001 -0.01337 -0.04817 46 1PZ -0.11416 0.29438 -0.26302 -0.01334 -0.07350 47 17 C 1S -0.01674 0.10793 0.13778 -0.03617 -0.03227 48 1PX 0.00465 -0.04280 -0.05422 0.01330 0.01960 49 1PY -0.04758 0.30291 0.38007 -0.10089 -0.08365 50 1PZ -0.01899 0.12162 0.15283 -0.03915 -0.03810 51 18 H 1S -0.02673 0.01888 0.02414 -0.00622 0.01412 52 19 H 1S -0.00175 -0.03108 -0.03570 0.00097 -0.00827 53 20 H 1S 0.03026 0.01018 0.00762 0.00029 -0.01565 54 21 C 1S -0.01745 0.12907 -0.11597 -0.03083 -0.03125 55 1PX -0.03480 0.27152 -0.23984 -0.05265 -0.06235 56 1PY -0.03792 0.26940 -0.23763 -0.04768 -0.06675 57 1PZ -0.01293 0.09038 -0.07951 -0.01311 -0.02391 58 22 H 1S 0.03845 0.01464 -0.00618 -0.00110 0.00634 59 23 H 1S -0.03351 0.01995 -0.01952 0.01261 -0.00930 60 24 H 1S -0.00252 -0.03834 0.03085 0.00117 -0.00162 41 42 43 44 45 V V V V V Eigenvalues -- 0.10437 0.10751 0.11527 0.12811 0.13186 1 1 C 1S -0.32439 -0.07548 0.06294 -0.06624 0.03086 2 1PX -0.14843 -0.03471 0.00270 0.03120 -0.02741 3 1PY 0.16441 -0.41413 -0.14250 0.11988 -0.15758 4 1PZ 0.34737 0.13884 -0.01437 0.10537 0.01396 5 2 C 1S -0.04193 0.03697 -0.25723 -0.00628 -0.17890 6 1PX 0.02947 0.20570 0.07085 0.03058 0.09360 7 1PY -0.07389 0.08942 -0.01544 -0.00753 0.07147 8 1PZ 0.15740 -0.01020 0.32504 0.07374 0.23242 9 3 C 1S 0.09116 0.13261 0.03957 -0.00356 -0.01125 10 1PX 0.03634 0.45862 -0.32910 -0.04476 -0.19473 11 1PY -0.10002 -0.07541 -0.10097 0.00218 -0.01001 12 1PZ 0.09308 -0.00270 0.16043 0.01490 0.05745 13 4 C 1S 0.10804 -0.06407 0.07441 0.02303 0.08450 14 1PX -0.01014 0.24359 -0.16894 -0.02935 -0.15211 15 1PY -0.27759 -0.39519 0.08450 0.01389 0.02023 16 1PZ 0.26899 0.29459 -0.04510 0.02015 0.00451 17 5 H 1S -0.14739 -0.00262 -0.02568 -0.13215 -0.00174 18 6 H 1S -0.08567 0.04812 -0.02680 -0.05242 -0.05443 19 7 H 1S 0.01156 0.02735 -0.02903 -0.01108 -0.03034 20 8 H 1S 0.05167 0.03770 0.03887 0.01264 0.01947 21 9 H 1S -0.05095 0.01500 0.04070 -0.02632 0.03246 22 10 H 1S 0.05764 -0.03759 0.02515 0.02946 0.01831 23 11 C 1S 0.37919 -0.19269 -0.15632 -0.24762 0.03426 24 1PX 0.03746 0.04334 0.00811 -0.06394 0.03892 25 1PY 0.18133 -0.18853 -0.04531 0.37120 -0.17930 26 1PZ 0.24263 -0.11987 -0.04468 0.39784 -0.16522 27 12 C 1S 0.06196 0.08911 0.38671 -0.10237 -0.13503 28 1PX 0.05922 0.03116 0.05144 0.12935 0.38639 29 1PY 0.07062 0.10918 0.07121 0.14863 0.46304 30 1PZ -0.00529 0.01344 -0.01070 -0.01501 -0.08833 31 13 O 1S -0.07101 0.00464 0.02193 0.04456 -0.01538 32 1PX 0.02848 -0.02443 -0.01778 -0.00374 -0.00609 33 1PY -0.27348 0.09915 0.08163 -0.00764 0.02532 34 1PZ 0.09137 0.00984 -0.04322 -0.24094 0.08600 35 14 O 1S -0.00412 -0.00657 -0.05712 0.02540 0.03548 36 1PX -0.03156 -0.02087 -0.11014 -0.01070 -0.08747 37 1PY -0.02549 -0.03710 -0.01728 -0.05541 -0.16453 38 1PZ -0.01709 -0.03831 -0.20446 0.08547 0.13791 39 15 O 1S 0.07782 -0.06361 -0.02318 0.04798 -0.02866 40 1PX 0.00768 -0.03060 -0.01073 -0.02008 -0.00031 41 1PY -0.16466 0.16100 0.08490 0.24390 -0.05240 42 1PZ -0.04808 0.02721 0.05759 0.41874 -0.13592 43 16 O 1S 0.04036 0.01932 0.06928 0.01928 0.07083 44 1PX -0.07645 -0.01303 -0.24107 0.07408 0.16653 45 1PY -0.06061 -0.02281 -0.27241 0.12317 0.29564 46 1PZ -0.05022 -0.02318 -0.01377 -0.07450 -0.20108 47 17 C 1S -0.08263 0.06883 0.04057 0.11511 -0.02585 48 1PX 0.02844 -0.02787 -0.01535 -0.04349 0.00920 49 1PY -0.19792 0.18286 0.10084 0.30756 -0.07176 50 1PZ -0.08763 0.07924 0.04977 0.19229 -0.05180 51 18 H 1S 0.00756 -0.00388 -0.00779 -0.04337 0.01322 52 19 H 1S -0.01788 0.01766 0.02138 0.15669 -0.05080 53 20 H 1S 0.00601 0.00409 -0.00020 0.00351 -0.00060 54 21 C 1S -0.04508 -0.01502 -0.13845 0.03730 0.07433 55 1PX -0.09393 -0.02640 -0.27755 0.07523 0.16259 56 1PY -0.09333 -0.02788 -0.28306 0.08280 0.18512 57 1PZ -0.02936 -0.00863 -0.06678 0.00467 0.00049 58 22 H 1S -0.00386 0.00377 -0.00428 -0.00049 0.00134 59 23 H 1S -0.00105 -0.00056 0.01993 -0.01697 -0.03996 60 24 H 1S -0.01018 -0.00152 -0.07670 0.05173 0.13637 46 47 48 49 50 V V V V V Eigenvalues -- 0.15992 0.16512 0.17450 0.17981 0.18888 1 1 C 1S 0.13558 0.03143 0.17746 -0.28271 0.27044 2 1PX -0.07890 0.01855 -0.05670 -0.11075 0.00329 3 1PY 0.23066 -0.09987 0.06637 0.02304 0.07256 4 1PZ -0.10991 0.06464 -0.27090 -0.18616 0.23671 5 2 C 1S -0.16214 0.16956 -0.15320 -0.21950 -0.32134 6 1PX -0.27109 0.01573 -0.15276 0.17293 0.08014 7 1PY -0.00032 0.23779 0.01849 -0.03660 -0.11391 8 1PZ 0.20885 0.09096 0.07797 -0.10824 -0.27659 9 3 C 1S 0.25988 -0.06989 0.12964 -0.01739 0.04342 10 1PX 0.17579 -0.02444 0.07494 -0.06324 -0.03387 11 1PY -0.25176 0.18666 -0.15762 -0.15363 -0.07824 12 1PZ 0.24042 -0.06718 0.10410 -0.16502 -0.01201 13 4 C 1S -0.22158 0.07326 -0.15276 0.01301 -0.03008 14 1PX 0.37065 -0.11271 0.20700 -0.07954 0.06064 15 1PY -0.00228 0.02877 0.01108 -0.21646 0.14743 16 1PZ -0.04327 0.04223 -0.13742 -0.15236 0.09521 17 5 H 1S -0.00583 -0.07072 0.10450 0.39505 -0.41641 18 6 H 1S -0.16420 -0.31481 -0.01421 0.30943 0.49892 19 7 H 1S -0.01399 -0.12347 0.02827 0.21526 0.03629 20 8 H 1S 0.07462 0.03695 0.00225 -0.20914 -0.07250 21 9 H 1S -0.05408 -0.02266 0.04698 0.25794 -0.14712 22 10 H 1S -0.02250 0.04734 -0.08897 -0.22680 0.15647 23 11 C 1S -0.08835 -0.01343 0.16691 -0.00438 0.00762 24 1PX -0.05200 0.01273 0.09187 -0.01221 0.01789 25 1PY 0.27543 -0.08410 -0.40132 0.18143 -0.06832 26 1PZ -0.23783 -0.01131 0.40185 0.00672 -0.02804 27 12 C 1S -0.06980 -0.16327 -0.02253 -0.04202 -0.06088 28 1PX 0.12937 0.19096 0.07971 0.11971 0.07892 29 1PY 0.01372 -0.11096 0.01449 0.05884 0.02981 30 1PZ 0.09825 0.54789 0.05806 0.25116 0.16805 31 13 O 1S 0.13417 -0.01657 -0.20697 0.04100 -0.01019 32 1PX -0.04500 0.00332 0.06407 -0.01467 -0.00038 33 1PY 0.18863 -0.00483 -0.28773 0.02019 0.00273 34 1PZ -0.17234 0.03170 0.26147 -0.07882 0.03113 35 14 O 1S 0.05562 0.21403 0.02973 0.09372 0.06532 36 1PX 0.01726 0.16783 0.00520 0.05927 0.04059 37 1PY -0.01185 0.00088 -0.00891 -0.03430 -0.02527 38 1PZ 0.11781 0.37957 0.05749 0.15173 0.11250 39 15 O 1S -0.00750 -0.00840 0.02740 0.01468 -0.01073 40 1PX 0.01868 -0.00544 -0.02450 0.00896 -0.00282 41 1PY -0.12486 0.02445 0.15366 -0.04783 0.01861 42 1PZ -0.05414 -0.00769 0.07504 0.01635 -0.01190 43 16 O 1S 0.00941 -0.03098 0.00458 -0.00353 -0.00578 44 1PX -0.03752 -0.14360 -0.02101 -0.05290 -0.03200 45 1PY -0.00827 -0.14497 -0.00675 -0.05161 -0.01304 46 1PZ -0.03724 -0.00844 -0.01928 -0.03104 -0.02562 47 17 C 1S -0.00323 0.00364 -0.03347 0.00781 -0.00061 48 1PX 0.00623 -0.00340 0.00654 0.00069 -0.03706 49 1PY -0.10005 0.01805 0.10361 -0.03608 0.02471 50 1PZ -0.07380 0.00733 0.14548 -0.01747 -0.03605 51 18 H 1S -0.00529 0.00149 -0.00295 -0.01437 0.01185 52 19 H 1S -0.07663 0.00249 0.17835 -0.01829 -0.04677 53 20 H 1S -0.01246 0.00283 0.01468 -0.00894 0.04491 54 21 C 1S 0.00176 0.00882 0.00160 0.02008 0.03090 55 1PX -0.02933 -0.10890 -0.01774 -0.02955 0.06443 56 1PY -0.02602 -0.14500 -0.01411 -0.08283 -0.14409 57 1PZ -0.00980 0.02500 -0.00189 0.02519 0.06521 58 22 H 1S -0.01391 -0.02478 -0.00908 0.00598 0.11030 59 23 H 1S -0.00852 0.00609 -0.00166 -0.00839 -0.03151 60 24 H 1S -0.00943 -0.14530 -0.00880 -0.09325 -0.16765 51 52 53 54 55 V V V V V Eigenvalues -- 0.19049 0.19083 0.19162 0.19342 0.19365 1 1 C 1S 0.05246 -0.07757 -0.19460 0.06443 -0.00680 2 1PX 0.00948 -0.01833 -0.08409 0.02369 0.01825 3 1PY 0.01453 -0.02205 -0.05134 0.02352 -0.00081 4 1PZ 0.06823 -0.08047 -0.22127 0.12106 0.01398 5 2 C 1S -0.00491 0.03232 -0.12392 0.00008 0.07104 6 1PX -0.00608 -0.00519 0.08547 0.00402 -0.03415 7 1PY 0.00650 0.00218 -0.09429 0.01456 0.00890 8 1PZ -0.00407 0.02515 -0.11775 -0.01103 0.06327 9 3 C 1S -0.00534 0.00219 0.03754 -0.01394 -0.01473 10 1PX -0.00611 0.00927 0.00607 -0.01153 0.00676 11 1PY -0.04636 0.06665 0.22505 -0.06899 -0.02294 12 1PZ -0.04530 0.05972 0.23417 -0.08438 -0.01512 13 4 C 1S -0.00110 0.01350 0.03991 -0.00698 -0.00020 14 1PX -0.00743 0.00578 0.06039 -0.02764 -0.01226 15 1PY -0.02640 0.01907 0.18323 -0.03405 -0.03080 16 1PZ -0.03952 0.04223 0.25700 -0.03951 -0.03113 17 5 H 1S -0.09963 0.13175 0.34744 -0.14889 -0.00670 18 6 H 1S 0.00268 -0.04401 0.22783 0.00500 -0.10636 19 7 H 1S 0.06201 -0.08236 -0.31663 0.09983 0.03941 20 8 H 1S -0.05209 0.07366 0.24859 -0.08860 -0.00824 21 9 H 1S 0.04204 -0.04714 -0.30477 0.06280 0.04041 22 10 H 1S -0.03844 0.03118 0.24564 -0.03211 -0.03625 23 11 C 1S -0.00620 -0.00078 -0.00147 0.02980 0.00882 24 1PX 0.02614 0.00413 0.01180 -0.01380 -0.01006 25 1PY 0.00695 0.02024 0.05223 0.01529 0.00999 26 1PZ -0.02223 0.00128 0.00489 -0.15107 -0.04649 27 12 C 1S -0.00366 0.01041 -0.02613 0.01034 -0.02202 28 1PX 0.00044 0.00511 0.01290 -0.00269 -0.00522 29 1PY 0.00318 -0.01913 0.03584 -0.02545 0.05944 30 1PZ 0.00654 -0.03709 0.06095 0.04012 -0.14413 31 13 O 1S 0.00508 0.00364 0.00927 0.03177 0.01113 32 1PX -0.00865 -0.00315 -0.00957 -0.01153 -0.00263 33 1PY 0.01472 0.00133 0.00107 0.05355 0.01739 34 1PZ 0.00035 -0.00727 -0.01959 -0.00212 -0.00330 35 14 O 1S 0.00234 -0.01046 0.02064 0.01055 -0.03987 36 1PX 0.00307 -0.01515 0.01609 0.01216 -0.04015 37 1PY 0.00020 0.00199 -0.01823 0.00734 -0.01164 38 1PZ 0.00395 -0.01614 0.03804 0.00977 -0.04610 39 15 O 1S -0.00290 0.00333 0.00839 -0.01022 -0.00262 40 1PX -0.07265 -0.01502 -0.00952 0.00758 0.00677 41 1PY -0.01127 -0.01228 -0.03389 -0.04591 -0.01736 42 1PZ 0.00018 -0.00484 -0.01469 -0.13844 -0.04390 43 16 O 1S -0.00071 0.00086 0.00061 -0.00261 0.00606 44 1PX 0.00972 -0.04756 0.00729 -0.01708 0.06545 45 1PY -0.00621 0.04750 -0.01803 -0.03430 0.10824 46 1PZ -0.00726 0.02731 -0.02250 0.02629 -0.07114 47 17 C 1S 0.00809 0.00865 -0.00714 0.00570 -0.01251 48 1PX 0.61933 0.14378 0.09607 0.04291 -0.00823 49 1PY 0.09983 -0.01493 -0.07813 -0.27867 -0.09109 50 1PZ -0.03468 0.05124 0.14703 0.51159 0.16866 51 18 H 1S 0.44115 0.04539 -0.06246 -0.40872 -0.13983 52 19 H 1S 0.11442 0.08074 0.17083 0.48995 0.16452 53 20 H 1S -0.57085 -0.15239 -0.12157 -0.16783 -0.02453 54 21 C 1S -0.00611 -0.00954 0.01385 0.01615 -0.01349 55 1PX -0.07547 0.44388 -0.11965 -0.04299 0.09695 56 1PY 0.06126 -0.37039 0.07245 0.06251 -0.16542 57 1PZ 0.05879 -0.19610 0.07466 -0.18038 0.57222 58 22 H 1S -0.08748 0.55634 -0.14204 -0.08552 0.19685 59 23 H 1S 0.09792 -0.42637 0.11694 -0.13018 0.41629 60 24 H 1S 0.00342 -0.10810 -0.01191 0.15855 -0.50295 56 57 58 59 60 V V V V V Eigenvalues -- 0.20661 0.20753 0.20890 0.21687 0.21949 1 1 C 1S 0.01563 -0.01747 -0.05696 -0.01413 0.01271 2 1PX 0.00650 0.00355 -0.03212 0.04263 0.00583 3 1PY 0.00157 -0.00697 -0.06875 0.02305 0.00338 4 1PZ -0.00894 0.00212 -0.10718 -0.08510 0.03079 5 2 C 1S 0.01211 0.02810 0.05270 0.01264 -0.01351 6 1PX -0.01346 -0.00444 -0.00925 -0.01506 0.02135 7 1PY -0.00408 0.00242 0.08474 0.01658 0.03552 8 1PZ 0.00782 0.01958 0.09444 0.02568 -0.08787 9 3 C 1S 0.00155 -0.01948 -0.14869 -0.01755 -0.52357 10 1PX 0.00847 0.00036 -0.03395 0.08389 0.12238 11 1PY 0.01671 -0.01945 -0.35018 -0.09791 -0.15130 12 1PZ 0.02537 -0.01346 -0.26500 -0.05442 0.31978 13 4 C 1S -0.01377 0.01716 0.15389 -0.52689 0.01138 14 1PX -0.00182 0.00311 0.13672 -0.29799 -0.07279 15 1PY -0.01115 0.01016 0.29198 0.03734 -0.00867 16 1PZ -0.02129 0.01366 0.26857 0.21449 -0.09684 17 5 H 1S -0.00750 0.01260 0.13890 0.04858 -0.03191 18 6 H 1S -0.01498 -0.03250 -0.13048 -0.03426 0.04445 19 7 H 1S -0.02222 0.03455 0.47477 0.10186 0.37416 20 8 H 1S 0.02565 -0.00210 -0.19120 -0.04021 0.63560 21 9 H 1S 0.02560 -0.02527 -0.45935 0.38438 0.06399 22 10 H 1S -0.01123 0.00129 0.16435 0.62410 -0.06491 23 11 C 1S 0.01278 -0.00973 -0.01443 -0.00495 0.00030 24 1PX 0.00980 -0.00894 0.01094 -0.01059 -0.00029 25 1PY -0.04989 0.03376 -0.01943 0.00244 0.00169 26 1PZ 0.08016 -0.05635 0.01990 0.02546 -0.00534 27 12 C 1S 0.00740 0.01231 0.01882 0.00173 -0.02138 28 1PX -0.01386 -0.01749 0.01475 0.00092 0.00820 29 1PY 0.01726 0.02360 0.00134 0.00002 -0.01064 30 1PZ -0.07087 -0.08746 0.00546 -0.00315 0.04912 31 13 O 1S -0.02660 0.01840 -0.00731 -0.00326 0.00151 32 1PX 0.00882 -0.00582 -0.00090 0.00391 -0.00042 33 1PY -0.04909 0.03489 -0.00832 -0.00617 0.00250 34 1PZ 0.01847 -0.01249 0.00333 -0.00194 -0.00082 35 14 O 1S -0.02089 -0.02588 0.00148 -0.00078 0.01422 36 1PX -0.02297 -0.02923 -0.00317 -0.00128 0.00405 37 1PY -0.00958 -0.01254 0.00164 0.00100 -0.01087 38 1PZ -0.03176 -0.04045 -0.00259 -0.00149 0.03234 39 15 O 1S 0.01601 -0.01206 0.00283 0.00410 -0.00058 40 1PX -0.01101 0.00662 -0.00386 -0.00452 0.00183 41 1PY 0.07464 -0.05342 0.01153 -0.02645 -0.00239 42 1PZ 0.03691 -0.02441 0.01332 0.01255 -0.00198 43 16 O 1S 0.01191 0.01600 -0.00024 0.00033 -0.00441 44 1PX 0.04536 0.05576 -0.00451 0.00086 -0.00555 45 1PY 0.04639 0.05876 -0.00317 0.00149 -0.00822 46 1PZ 0.00804 0.01375 0.00301 0.00035 0.00171 47 17 C 1S 0.49632 -0.36967 0.04891 -0.01057 -0.00316 48 1PX 0.01615 -0.00499 0.00172 0.00874 -0.00092 49 1PY -0.12390 0.10170 -0.00462 -0.01145 -0.00131 50 1PZ -0.06782 0.03840 -0.01251 -0.01300 0.00020 51 18 H 1S -0.33381 0.26693 -0.02619 0.01069 0.00067 52 19 H 1S -0.35498 0.25514 -0.03936 -0.00260 0.00156 53 20 H 1S -0.33626 0.24641 -0.03100 -0.00282 0.00245 54 21 C 1S 0.37200 0.49616 -0.01214 0.00231 -0.00859 55 1PX -0.07330 -0.09237 0.00248 0.00048 -0.00148 56 1PY -0.07816 -0.10760 0.00204 -0.00014 0.00075 57 1PZ 0.00164 -0.02306 -0.00408 0.00034 -0.00429 58 22 H 1S -0.25264 -0.33078 0.00839 -0.00091 0.00326 59 23 H 1S -0.23668 -0.34331 0.00475 -0.00131 0.00235 60 24 H 1S -0.27642 -0.35400 0.01092 -0.00162 0.00756 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11297 2 1PX 0.03231 1.00825 3 1PY 0.00642 0.03194 0.96493 4 1PZ 0.05538 0.00910 0.01316 1.10794 5 2 C 1S 0.17892 -0.41623 0.10334 -0.06747 1.11126 6 1PX 0.34202 -0.56589 0.18276 -0.09575 -0.03336 7 1PY -0.23634 0.38076 -0.04925 0.09342 0.03619 8 1PZ 0.12263 -0.19575 0.08603 0.00855 0.03443 9 3 C 1S -0.00644 -0.00323 0.00895 0.00090 0.17998 10 1PX -0.00399 -0.00061 0.00466 0.00180 -0.26157 11 1PY 0.00261 0.00461 -0.01049 0.00343 -0.26286 12 1PZ -0.00300 -0.00560 0.01533 0.00380 0.25090 13 4 C 1S 0.17822 0.23608 0.23282 -0.25428 -0.00655 14 1PX -0.13194 -0.10770 -0.14712 0.15859 0.00616 15 1PY -0.31553 -0.29160 -0.24975 0.35277 -0.00370 16 1PZ 0.28596 0.28465 0.31544 -0.26881 0.00202 17 5 H 1S 0.53062 0.19843 0.13263 0.78299 -0.00473 18 6 H 1S -0.00318 0.00454 0.01063 -0.00437 0.53046 19 7 H 1S 0.02838 -0.01192 0.01579 -0.02325 -0.01027 20 8 H 1S 0.02583 -0.00483 0.01976 -0.01612 0.00545 21 9 H 1S -0.00979 -0.01476 -0.00013 0.00813 0.03003 22 10 H 1S 0.00518 -0.00959 -0.01565 0.00964 0.02423 23 11 C 1S 0.27427 0.06326 -0.53616 -0.13917 -0.00142 24 1PX -0.05808 0.13937 0.11734 0.02186 -0.02228 25 1PY 0.37610 0.09092 -0.56354 -0.15888 -0.00112 26 1PZ 0.05967 0.00896 -0.09530 0.08045 -0.00179 27 12 C 1S -0.00094 0.03010 0.00518 0.00910 0.27308 28 1PX 0.01495 -0.02306 -0.00097 -0.00513 0.26359 29 1PY -0.01361 0.05484 -0.00153 0.01371 0.21927 30 1PZ -0.00108 0.02150 -0.00013 0.00434 0.17295 31 13 O 1S 0.03084 0.00368 -0.04628 -0.03169 0.00408 32 1PX 0.01237 -0.02738 -0.03750 -0.00642 0.03756 33 1PY -0.11638 -0.02617 0.16065 0.02462 0.01870 34 1PZ -0.03022 -0.00268 0.01644 0.00487 -0.00703 35 14 O 1S 0.00514 -0.00816 0.00069 -0.00178 0.03420 36 1PX -0.01345 0.02185 0.00131 0.00483 -0.06968 37 1PY 0.02729 -0.05702 0.01186 -0.01002 -0.07492 38 1PZ 0.02576 -0.05769 0.00943 -0.01116 -0.04047 39 15 O 1S -0.02055 -0.00336 0.03864 0.03061 -0.00153 40 1PX -0.00411 -0.01715 0.00026 0.00668 0.02593 41 1PY -0.00628 -0.00256 -0.01386 -0.02827 0.00217 42 1PZ -0.05471 -0.00768 0.11523 0.05540 -0.00085 43 16 O 1S -0.00450 0.00037 -0.00167 0.00083 -0.02541 44 1PX -0.02027 0.03101 -0.00519 0.00812 -0.01077 45 1PY 0.00999 -0.02776 0.00317 -0.00377 -0.04471 46 1PZ 0.01024 -0.00883 0.00195 -0.00239 0.04177 47 17 C 1S 0.01898 0.00403 -0.03562 -0.01886 0.00080 48 1PX -0.00628 -0.00369 0.01241 0.00685 -0.00276 49 1PY 0.05256 0.01055 -0.09727 -0.04680 0.00178 50 1PZ 0.02789 0.00531 -0.05082 -0.02154 0.00132 51 18 H 1S 0.00453 -0.00011 -0.01113 -0.00362 0.00253 52 19 H 1S -0.01092 -0.00195 0.02183 0.00951 0.00056 53 20 H 1S 0.00088 0.00147 -0.00106 -0.00018 -0.00373 54 21 C 1S 0.00184 -0.00014 0.00078 0.00010 0.02006 55 1PX 0.00594 -0.00209 0.00196 -0.00075 0.04261 56 1PY 0.00351 0.00249 0.00070 0.00003 0.04694 57 1PZ -0.00008 0.00177 0.00013 0.00038 0.00820 58 22 H 1S -0.00358 0.00642 -0.00095 0.00131 0.00115 59 23 H 1S 0.00246 -0.00385 0.00047 -0.00075 0.00420 60 24 H 1S -0.00083 -0.00151 -0.00029 0.00024 -0.01257 6 7 8 9 10 6 1PX 0.97070 7 1PY -0.02947 1.02663 8 1PZ -0.04640 0.01994 1.08302 9 3 C 1S 0.12380 0.28570 -0.27778 1.09620 10 1PX -0.10406 -0.28628 0.29406 -0.01245 0.98740 11 1PY -0.14234 -0.26506 0.32527 0.05589 -0.00990 12 1PZ 0.16269 0.34381 -0.25153 -0.05361 0.03983 13 4 C 1S 0.00993 0.00262 0.00477 0.18061 0.41016 14 1PX -0.01710 -0.00550 -0.00603 -0.35600 -0.58387 15 1PY -0.00672 0.00372 0.00320 0.21599 0.36630 16 1PZ 0.01135 0.00221 0.00666 -0.12784 -0.20924 17 5 H 1S 0.00362 0.01256 -0.00463 0.02275 0.00708 18 6 H 1S -0.33871 0.35375 0.65418 0.00023 0.00845 19 7 H 1S 0.00679 -0.00791 0.01390 0.52793 -0.07566 20 8 H 1S -0.00897 -0.01575 0.00815 0.52244 -0.22646 21 9 H 1S 0.02723 -0.00138 -0.01389 -0.00192 -0.01692 22 10 H 1S 0.02199 0.00798 -0.00832 -0.00013 -0.00734 23 11 C 1S -0.01777 0.02646 -0.00209 0.01923 0.01101 24 1PX -0.04026 0.04034 -0.00914 -0.00092 -0.00491 25 1PY -0.02354 0.02346 -0.00601 0.01860 0.00964 26 1PZ -0.00451 0.00633 -0.00124 0.00605 0.00418 27 12 C 1S -0.35715 -0.34420 -0.25438 -0.00686 0.02492 28 1PX -0.18719 -0.31726 -0.23903 -0.00146 0.00418 29 1PY -0.27710 -0.11476 -0.17265 0.00547 -0.00441 30 1PZ -0.22235 -0.18970 -0.04300 -0.01169 0.03421 31 13 O 1S 0.00442 -0.00504 0.00107 0.00041 -0.00014 32 1PX 0.05445 -0.04183 0.01539 0.00063 0.00839 33 1PY 0.03751 -0.02988 0.01353 -0.00772 -0.00502 34 1PZ -0.01165 0.01210 -0.00333 -0.00008 -0.00038 35 14 O 1S -0.03446 -0.04056 -0.00900 -0.00832 0.00805 36 1PX 0.05490 0.09702 0.08315 -0.02269 0.01563 37 1PY 0.07614 0.04550 0.03120 -0.02262 0.00820 38 1PZ 0.05691 0.04186 0.03770 -0.00693 0.00012 39 15 O 1S 0.00237 -0.00168 0.00081 -0.00088 0.00136 40 1PX 0.03640 -0.02904 0.01142 0.00142 0.00703 41 1PY 0.00499 -0.00208 0.00062 -0.00051 0.00176 42 1PZ 0.00840 -0.00437 0.00246 -0.00272 -0.00098 43 16 O 1S 0.03073 0.03336 0.00369 0.01467 -0.02300 44 1PX -0.00616 0.00639 0.03169 0.00915 -0.00489 45 1PY 0.04903 0.02328 0.02125 0.01758 -0.02423 46 1PZ -0.06667 -0.08900 -0.02792 -0.01818 0.03169 47 17 C 1S -0.00079 0.00111 -0.00040 0.00099 -0.00013 48 1PX -0.00294 0.00170 -0.00100 -0.00035 -0.00020 49 1PY -0.00437 0.00378 -0.00183 0.00305 -0.00056 50 1PZ -0.00186 0.00111 -0.00094 0.00173 -0.00018 51 18 H 1S 0.00309 -0.00251 0.00089 0.00045 0.00100 52 19 H 1S 0.00267 -0.00165 0.00066 -0.00062 0.00017 53 20 H 1S -0.00532 0.00429 -0.00148 -0.00015 -0.00080 54 21 C 1S -0.02622 -0.02806 -0.00928 -0.00444 0.00860 55 1PX -0.05477 -0.05392 -0.02296 -0.01084 0.01961 56 1PY -0.05625 -0.05806 -0.02559 -0.01143 0.02073 57 1PZ -0.01142 -0.01381 -0.00218 -0.00095 0.00385 58 22 H 1S -0.00259 0.00022 0.00147 0.00095 -0.00048 59 23 H 1S -0.00599 -0.00875 -0.00630 -0.00075 0.00100 60 24 H 1S 0.01534 0.01411 0.00826 0.00550 -0.00788 11 12 13 14 15 11 1PY 1.06322 12 1PZ 0.08314 1.10504 13 4 C 1S -0.13367 0.05359 1.09545 14 1PX 0.21687 -0.08742 0.06693 1.02727 15 1PY -0.07439 0.06606 0.02031 0.00038 1.04707 16 1PZ 0.08687 0.02115 -0.03353 0.01023 0.10197 17 5 H 1S -0.02223 0.01198 0.00050 0.00166 0.00390 18 6 H 1S 0.00040 -0.01570 0.02373 -0.02575 -0.00702 19 7 H 1S 0.79003 0.24892 -0.00242 0.01254 -0.01539 20 8 H 1S -0.11040 -0.79120 -0.00071 0.00673 -0.00180 21 9 H 1S -0.00185 -0.00876 0.52811 0.52482 0.52000 22 10 H 1S 0.00532 0.00707 0.52296 0.34266 -0.38101 23 11 C 1S -0.01673 0.01852 -0.00585 -0.00072 0.03130 24 1PX -0.00112 -0.00012 0.01417 -0.01354 -0.04148 25 1PY -0.01520 0.01673 0.00042 -0.00512 0.01461 26 1PZ -0.00548 0.00515 -0.01048 0.00229 0.02775 27 12 C 1S 0.02220 0.00502 0.01832 -0.02525 0.00021 28 1PX 0.00581 0.01015 0.00716 -0.00657 0.00188 29 1PY -0.00818 0.01163 0.01290 -0.01685 -0.00089 30 1PZ 0.02984 -0.00457 0.01317 -0.01850 -0.00014 31 13 O 1S -0.00006 0.00026 0.00646 -0.00343 -0.01048 32 1PX 0.00153 -0.00157 -0.03261 0.02160 0.05095 33 1PY 0.00722 -0.00727 0.01939 -0.00751 -0.03563 34 1PZ -0.00025 0.00029 -0.00115 0.00330 0.00740 35 14 O 1S 0.00728 0.00155 0.00254 -0.00358 0.00101 36 1PX 0.01137 -0.00123 -0.00093 -0.00252 0.00222 37 1PY 0.01488 -0.00397 -0.00165 0.00161 0.00520 38 1PZ 0.00424 -0.00624 -0.00282 0.00433 0.00228 39 15 O 1S 0.00033 -0.00016 -0.01196 -0.00292 0.00885 40 1PX 0.00169 -0.00185 -0.02545 0.00837 0.02809 41 1PY -0.00108 0.00098 -0.00947 -0.00249 -0.00101 42 1PZ 0.00299 -0.00355 -0.00543 0.00424 0.00319 43 16 O 1S -0.02244 0.01629 -0.00193 0.00434 -0.00206 44 1PX -0.00689 0.00704 0.00307 -0.00361 -0.00410 45 1PY -0.02218 0.01768 -0.00420 0.00646 0.00047 46 1PZ 0.03145 -0.02185 0.00513 -0.00833 0.00169 47 17 C 1S -0.00099 0.00093 0.00371 0.00032 -0.00437 48 1PX 0.00020 -0.00028 -0.00050 -0.00182 0.00027 49 1PY -0.00276 0.00248 0.01244 0.00216 -0.01135 50 1PZ -0.00151 0.00120 0.00648 0.00086 -0.00593 51 18 H 1S -0.00031 0.00032 -0.00298 0.00036 0.00357 52 19 H 1S 0.00052 -0.00066 -0.00319 0.00064 0.00246 53 20 H 1S -0.00023 0.00040 0.00229 -0.00164 -0.00346 54 21 C 1S 0.00830 -0.00490 0.00160 -0.00298 0.00089 55 1PX 0.01914 -0.01337 0.00311 -0.00594 0.00208 56 1PY 0.01990 -0.01408 0.00310 -0.00593 0.00208 57 1PZ 0.00360 -0.00217 0.00064 -0.00136 0.00030 58 22 H 1S -0.00106 0.00097 0.00053 -0.00065 -0.00069 59 23 H 1S 0.00142 -0.00071 0.00032 -0.00038 0.00021 60 24 H 1S -0.00755 0.00533 -0.00108 0.00194 -0.00053 16 17 18 19 20 16 1PZ 1.08081 17 5 H 1S -0.01756 0.82290 18 6 H 1S 0.00456 -0.01522 0.82460 19 7 H 1S -0.00113 -0.00504 -0.01698 0.85583 20 8 H 1S 0.01026 0.00371 0.04587 0.01921 0.83121 21 9 H 1S 0.38244 -0.01681 -0.00514 -0.01921 0.04576 22 10 H 1S -0.65479 0.04652 0.00389 0.04654 -0.01974 23 11 C 1S -0.00131 -0.01383 0.03225 -0.00232 -0.00545 24 1PX 0.02609 0.02160 0.00310 -0.00199 0.00065 25 1PY 0.00763 -0.00166 0.03375 -0.00036 -0.00475 26 1PZ -0.00583 0.04706 0.00089 -0.00218 -0.00182 27 12 C 1S 0.00916 0.03273 -0.01146 0.03407 -0.02010 28 1PX 0.00219 0.02014 -0.05251 0.02779 -0.01375 29 1PY 0.00596 0.02339 0.03288 0.01227 -0.00664 30 1PZ 0.00555 0.01483 0.03700 0.01828 -0.02161 31 13 O 1S 0.00706 -0.00690 0.00305 0.00131 0.00036 32 1PX -0.04135 -0.01286 -0.00550 0.00103 -0.00090 33 1PY 0.02024 -0.02380 -0.01361 0.00322 0.00471 34 1PZ -0.00789 -0.00596 -0.00017 -0.00157 -0.00133 35 14 O 1S 0.00016 0.00178 0.01279 0.00554 0.00084 36 1PX -0.00098 -0.00449 0.06863 -0.00262 0.02000 37 1PY -0.00485 -0.01201 -0.03588 -0.00039 0.01835 38 1PZ -0.00357 -0.00971 0.01066 -0.00291 -0.00239 39 15 O 1S 0.00481 0.03279 -0.00183 -0.00049 0.00128 40 1PX -0.01153 -0.01045 -0.00977 -0.00043 -0.00002 41 1PY -0.00484 -0.00421 0.00252 0.00047 0.00109 42 1PZ -0.00634 0.05993 -0.00793 -0.00078 0.00081 43 16 O 1S 0.00058 -0.00131 -0.00081 -0.00626 0.00490 44 1PX 0.00435 0.00433 0.02771 -0.00197 0.00256 45 1PY -0.00233 -0.00693 -0.02088 -0.00619 0.00804 46 1PZ 0.00089 0.00452 -0.00704 0.01294 -0.01176 47 17 C 1S -0.00260 -0.01003 0.00202 0.00013 -0.00042 48 1PX 0.00374 0.00511 -0.00046 -0.00020 0.00023 49 1PY -0.00766 -0.03038 0.00535 0.00035 -0.00159 50 1PZ -0.00328 -0.01629 0.00268 0.00030 -0.00082 51 18 H 1S -0.00063 -0.00285 0.00019 0.00002 0.00002 52 19 H 1S -0.00148 0.01022 -0.00159 -0.00017 0.00049 53 20 H 1S 0.00249 0.00289 0.00143 0.00002 0.00001 54 21 C 1S 0.00004 0.00201 0.00245 0.00392 -0.00119 55 1PX -0.00024 0.00403 0.00203 0.00811 -0.00384 56 1PY -0.00014 0.00485 0.00590 0.00874 -0.00427 57 1PZ 0.00007 0.00095 0.00159 0.00177 -0.00070 58 22 H 1S 0.00074 0.00095 0.00536 -0.00014 0.00013 59 23 H 1S -0.00003 0.00025 -0.00376 0.00112 -0.00063 60 24 H 1S -0.00008 -0.00138 -0.00168 -0.00276 0.00213 21 22 23 24 25 21 9 H 1S 0.85667 22 10 H 1S 0.01680 0.83729 23 11 C 1S 0.03216 -0.01923 1.10251 24 1PX -0.01564 0.00834 -0.01619 0.67285 25 1PY 0.03176 -0.01997 0.09330 -0.03428 0.86140 26 1PZ 0.00567 -0.01030 0.01000 0.00320 0.00654 27 12 C 1S -0.00279 -0.00499 -0.01615 -0.00045 -0.01705 28 1PX 0.00350 0.00000 -0.00971 -0.00940 -0.01348 29 1PY -0.00233 -0.00353 -0.01201 0.01577 -0.00671 30 1PZ -0.00373 -0.00454 -0.00786 0.00278 -0.00779 31 13 O 1S 0.00219 -0.00034 0.15376 0.06267 -0.28200 32 1PX 0.01040 -0.00479 -0.09326 0.75710 0.19553 33 1PY -0.01387 0.01114 0.39026 0.19684 -0.16563 34 1PZ -0.00165 -0.00281 -0.42293 -0.12999 0.50892 35 14 O 1S -0.00029 -0.00025 -0.00120 -0.00059 -0.00142 36 1PX -0.00392 0.00023 0.00655 0.00461 0.00689 37 1PY 0.00040 0.00258 0.00446 -0.00925 0.00250 38 1PZ 0.00248 0.00267 0.00479 -0.00774 0.00374 39 15 O 1S 0.00245 0.00678 0.09279 -0.00133 -0.05628 40 1PX 0.00614 0.01166 0.01255 0.45429 0.04771 41 1PY 0.00438 0.02231 0.02654 0.05029 0.14499 42 1PZ -0.00713 -0.00040 0.45660 -0.00986 -0.20348 43 16 O 1S 0.00151 0.00180 0.00163 -0.00252 0.00179 44 1PX -0.00219 -0.00061 0.00295 -0.01428 -0.00131 45 1PY 0.00278 0.00312 0.00239 0.00370 0.00475 46 1PZ -0.00160 -0.00306 -0.00558 0.00101 -0.00565 47 17 C 1S -0.00056 0.00262 0.03180 0.00112 -0.00289 48 1PX 0.00027 -0.00066 -0.00790 -0.03341 -0.00687 49 1PY -0.00137 0.00245 0.04351 -0.00731 0.00362 50 1PZ -0.00015 0.00006 -0.01601 0.00480 -0.00075 51 18 H 1S 0.00198 0.00078 -0.01266 0.03332 0.00787 52 19 H 1S -0.00066 0.00265 0.05447 0.01150 -0.01912 53 20 H 1S -0.00020 0.00098 0.00105 -0.04574 -0.00872 54 21 C 1S -0.00068 -0.00074 -0.00117 -0.00034 -0.00149 55 1PX -0.00129 -0.00178 -0.00271 0.00061 -0.00320 56 1PY -0.00143 -0.00203 -0.00292 0.00060 -0.00316 57 1PZ -0.00040 -0.00040 -0.00025 -0.00022 -0.00057 58 22 H 1S -0.00040 -0.00020 0.00019 -0.00138 -0.00026 59 23 H 1S 0.00017 -0.00004 -0.00031 -0.00045 -0.00072 60 24 H 1S 0.00059 0.00079 0.00143 -0.00118 0.00099 26 27 28 29 30 26 1PZ 0.75325 27 12 C 1S -0.00321 1.10250 28 1PX -0.00509 0.06683 0.76202 29 1PY 0.00249 0.05078 0.07762 0.74748 30 1PZ 0.00068 0.04578 0.06368 0.01207 0.77572 31 13 O 1S 0.26435 -0.00136 -0.00041 -0.00131 -0.00097 32 1PX -0.13524 -0.00167 0.00705 -0.00737 -0.00481 33 1PY 0.54210 0.00817 0.00845 0.00002 0.00341 34 1PZ -0.02736 -0.00038 -0.00172 0.00060 0.00010 35 14 O 1S -0.00006 0.15508 -0.14594 0.02648 -0.36246 36 1PX -0.00146 0.19857 0.44481 -0.13694 -0.49364 37 1PY 0.00071 -0.07154 -0.14954 0.57881 0.10124 38 1PZ 0.00024 0.54570 -0.47253 0.12603 -0.45103 39 15 O 1S -0.29629 0.00181 0.00360 -0.00011 0.00000 40 1PX -0.03064 -0.00166 -0.01027 0.00989 0.00578 41 1PY -0.06533 0.00012 0.00450 -0.00309 -0.00289 42 1PZ -0.65465 0.00623 0.00559 0.00233 0.00398 43 16 O 1S 0.00072 0.09081 -0.09778 -0.20704 0.19568 44 1PX 0.00097 0.10505 0.23555 -0.28379 0.05472 45 1PY 0.00037 0.28480 -0.32500 -0.10358 0.38558 46 1PZ 0.00106 -0.33916 0.14656 0.49107 -0.18924 47 17 C 1S -0.01749 -0.00120 -0.00067 -0.00116 -0.00083 48 1PX -0.00128 0.00054 0.00070 0.00037 0.00021 49 1PY 0.02623 -0.00351 -0.00320 -0.00211 -0.00188 50 1PZ 0.05844 -0.00220 -0.00209 -0.00091 -0.00084 51 18 H 1S 0.01915 -0.00024 -0.00009 -0.00068 -0.00028 52 19 H 1S -0.08443 0.00149 0.00174 -0.00008 0.00019 53 20 H 1S -0.00224 0.00014 0.00108 -0.00099 -0.00065 54 21 C 1S -0.00019 0.03237 -0.00570 -0.01114 0.01290 55 1PX -0.00047 0.02792 -0.00727 0.03484 -0.01175 56 1PY -0.00045 0.01331 0.02736 0.01690 -0.04142 57 1PZ -0.00001 0.03726 0.00559 -0.02483 0.02213 58 22 H 1S 0.00007 0.00103 0.03118 -0.03195 -0.01189 59 23 H 1S -0.00016 -0.01299 -0.01816 0.03435 -0.00391 60 24 H 1S 0.00022 0.05405 -0.03884 -0.05448 0.05607 31 32 33 34 35 31 13 O 1S 1.85115 32 1PX 0.04942 1.51378 33 1PY -0.22275 0.00941 1.54532 34 1PZ 0.19538 -0.04536 0.26707 1.59161 35 14 O 1S -0.00003 0.00016 0.00125 -0.00031 1.85050 36 1PX 0.00085 -0.00491 -0.00262 0.00164 -0.11913 37 1PY 0.00054 0.00629 0.00125 -0.00152 0.01211 38 1PZ 0.00097 0.00666 0.00134 -0.00152 -0.27649 39 15 O 1S 0.03713 -0.01489 0.09420 0.06791 0.00020 40 1PX -0.00719 -0.26843 -0.04871 0.03777 0.00082 41 1PY 0.03692 -0.04975 -0.00200 -0.07766 -0.00031 42 1PZ 0.02292 0.01077 0.06650 0.25755 0.00102 43 16 O 1S 0.00015 0.00399 -0.00128 -0.00006 0.03712 44 1PX -0.00040 0.00590 -0.00080 0.00144 0.03156 45 1PY 0.00059 -0.00166 -0.00090 -0.00108 0.03049 46 1PZ -0.00083 -0.00379 0.00273 -0.00060 0.00243 47 17 C 1S -0.01029 0.00584 -0.01546 0.01612 -0.00022 48 1PX 0.00367 0.00548 0.00689 -0.00274 0.00006 49 1PY -0.01378 0.01139 -0.06855 -0.03342 -0.00045 50 1PZ -0.01103 0.00908 -0.03391 -0.02495 -0.00014 51 18 H 1S 0.00318 -0.03432 -0.01680 -0.02215 -0.00001 52 19 H 1S 0.01027 -0.00747 0.00441 0.01368 0.00017 53 20 H 1S 0.00350 0.03678 0.00809 -0.00906 -0.00009 54 21 C 1S -0.00020 -0.00084 0.00101 0.00025 -0.00988 55 1PX -0.00030 -0.00361 0.00199 -0.00003 -0.01259 56 1PY -0.00024 -0.00444 0.00189 -0.00013 -0.01220 57 1PZ -0.00013 -0.00105 0.00022 0.00000 0.00116 58 22 H 1S -0.00005 0.00050 -0.00019 0.00009 0.00356 59 23 H 1S -0.00005 -0.00034 0.00035 -0.00024 0.00298 60 24 H 1S 0.00012 0.00045 -0.00068 0.00002 0.01005 36 37 38 39 40 36 1PX 1.60083 37 1PY 0.15238 1.70609 38 1PZ -0.11737 -0.03413 1.33898 39 15 O 1S -0.00445 0.00189 0.00048 1.84888 40 1PX 0.00618 -0.00441 0.00111 -0.03678 1.81770 41 1PY 0.00036 0.00038 0.00063 0.18827 0.06719 42 1PZ -0.00481 0.00093 -0.00025 -0.17487 0.00486 43 16 O 1S 0.07974 0.08727 0.00104 -0.00006 0.00207 44 1PX -0.12606 0.12881 0.08099 -0.00196 0.00850 45 1PY 0.17108 -0.01659 -0.12369 0.00118 -0.00504 46 1PZ -0.01793 -0.22841 0.13262 0.00185 -0.00429 47 17 C 1S 0.00157 0.00012 0.00008 0.07682 0.05420 48 1PX -0.00068 -0.00016 -0.00021 -0.03929 0.07933 49 1PY 0.00629 -0.00214 -0.00011 0.26950 0.12882 50 1PZ 0.00325 -0.00099 0.00007 0.10646 0.04356 51 18 H 1S 0.00055 -0.00014 0.00034 0.03018 0.04189 52 19 H 1S -0.00086 0.00001 -0.00014 -0.01973 0.01021 53 20 H 1S -0.00067 0.00027 -0.00014 0.01861 -0.06635 54 21 C 1S -0.00989 0.00310 -0.02040 -0.00012 0.00020 55 1PX -0.03594 -0.04065 -0.01261 0.00032 -0.00170 56 1PY -0.05068 -0.04579 -0.00300 0.00033 -0.00183 57 1PZ -0.00773 -0.00739 -0.00683 0.00020 -0.00088 58 22 H 1S -0.02648 0.01996 0.01897 -0.00020 0.00099 59 23 H 1S 0.01341 -0.04136 0.00086 0.00038 -0.00178 60 24 H 1S 0.01176 0.00732 -0.00960 -0.00008 0.00007 41 42 43 44 45 41 1PY 1.37716 42 1PZ -0.12143 1.38504 43 16 O 1S 0.00062 -0.00110 1.84893 44 1PX 0.00077 -0.00277 0.09448 1.57650 45 1PY 0.00007 0.00014 -0.00894 -0.26675 1.48610 46 1PZ -0.00117 0.00454 0.24057 -0.05220 0.08523 47 17 C 1S -0.35250 -0.07595 -0.00012 0.00018 0.00018 48 1PX 0.12197 0.02035 0.00001 -0.00033 0.00000 49 1PY -0.73045 -0.15137 0.00046 0.00253 -0.00125 50 1PZ -0.29624 0.05086 0.00010 0.00101 -0.00022 51 18 H 1S 0.04449 -0.02723 0.00030 0.00142 -0.00079 52 19 H 1S 0.00784 -0.01595 -0.00008 -0.00025 -0.00006 53 20 H 1S 0.01954 -0.01675 -0.00013 -0.00083 0.00056 54 21 C 1S 0.00004 0.00042 0.07723 -0.25328 -0.22256 55 1PX -0.00049 0.00150 0.20345 -0.34052 -0.37603 56 1PY -0.00062 0.00146 0.19996 -0.42127 -0.26430 57 1PZ -0.00030 0.00021 0.06901 -0.17056 -0.14601 58 22 H 1S 0.00006 -0.00024 0.01850 0.06090 -0.03566 59 23 H 1S -0.00013 0.00053 0.03011 -0.01544 0.03438 60 24 H 1S 0.00017 -0.00055 -0.01945 -0.00796 0.00148 46 47 48 49 50 46 1PZ 1.52653 47 17 C 1S -0.00041 1.10494 48 1PX 0.00032 0.01579 1.14725 49 1PY -0.00272 -0.12180 0.05151 0.82028 50 1PZ -0.00127 -0.04457 0.01648 -0.12826 1.10405 51 18 H 1S -0.00076 0.52615 -0.50132 -0.48424 0.45283 52 19 H 1S 0.00065 0.52454 -0.21677 0.04124 -0.79894 53 20 H 1S 0.00034 0.52625 0.80749 -0.16464 0.11661 54 21 C 1S -0.13793 -0.00114 0.00126 0.00066 -0.00055 55 1PX -0.25997 -0.00080 0.00049 -0.00039 -0.00056 56 1PY -0.25019 0.00078 -0.00061 -0.00136 0.00009 57 1PZ 0.00505 0.00111 -0.00100 -0.00091 0.00012 58 22 H 1S 0.01234 0.00053 -0.00053 -0.00007 0.00045 59 23 H 1S 0.05566 -0.00005 -0.00109 -0.00015 -0.00021 60 24 H 1S 0.01858 0.00000 -0.00012 0.00027 0.00011 51 52 53 54 55 51 18 H 1S 0.84836 52 19 H 1S 0.00335 0.84113 53 20 H 1S 0.00278 -0.00020 0.85478 54 21 C 1S -0.00003 0.00000 0.00050 1.10464 55 1PX 0.00078 0.00030 0.00042 -0.08961 0.96389 56 1PY -0.00071 0.00017 -0.00018 -0.08932 -0.18354 57 1PZ -0.00011 0.00005 -0.00054 -0.03414 -0.06816 58 22 H 1S -0.00002 -0.00008 -0.00034 0.52629 -0.71629 59 23 H 1S 0.00268 0.00096 -0.00002 0.52641 0.23980 60 24 H 1S 0.00087 -0.00008 -0.00005 0.52432 0.02114 56 57 58 59 60 56 1PY 0.97470 57 1PZ -0.06310 1.13107 58 22 H 1S 0.42232 -0.03774 0.85519 59 23 H 1S -0.30459 -0.73533 0.00217 0.84953 60 24 H 1S -0.56045 0.61038 -0.00001 0.00331 0.84071 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11297 2 1PX 0.00000 1.00825 3 1PY 0.00000 0.00000 0.96493 4 1PZ 0.00000 0.00000 0.00000 1.10794 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11126 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97070 7 1PY 0.00000 1.02663 8 1PZ 0.00000 0.00000 1.08302 9 3 C 1S 0.00000 0.00000 0.00000 1.09620 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98740 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.06322 12 1PZ 0.00000 1.10504 13 4 C 1S 0.00000 0.00000 1.09545 14 1PX 0.00000 0.00000 0.00000 1.02727 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04707 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08081 17 5 H 1S 0.00000 0.82290 18 6 H 1S 0.00000 0.00000 0.82460 19 7 H 1S 0.00000 0.00000 0.00000 0.85583 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83121 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85667 22 10 H 1S 0.00000 0.83729 23 11 C 1S 0.00000 0.00000 1.10251 24 1PX 0.00000 0.00000 0.00000 0.67285 25 1PY 0.00000 0.00000 0.00000 0.00000 0.86140 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.75325 27 12 C 1S 0.00000 1.10250 28 1PX 0.00000 0.00000 0.76202 29 1PY 0.00000 0.00000 0.00000 0.74748 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.77572 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 O 1S 1.85115 32 1PX 0.00000 1.51378 33 1PY 0.00000 0.00000 1.54532 34 1PZ 0.00000 0.00000 0.00000 1.59161 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 1.85050 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.60083 37 1PY 0.00000 1.70609 38 1PZ 0.00000 0.00000 1.33898 39 15 O 1S 0.00000 0.00000 0.00000 1.84888 40 1PX 0.00000 0.00000 0.00000 0.00000 1.81770 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.37716 42 1PZ 0.00000 1.38504 43 16 O 1S 0.00000 0.00000 1.84893 44 1PX 0.00000 0.00000 0.00000 1.57650 45 1PY 0.00000 0.00000 0.00000 0.00000 1.48610 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.52653 47 17 C 1S 0.00000 1.10494 48 1PX 0.00000 0.00000 1.14725 49 1PY 0.00000 0.00000 0.00000 0.82028 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.10405 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84836 52 19 H 1S 0.00000 0.84113 53 20 H 1S 0.00000 0.00000 0.85478 54 21 C 1S 0.00000 0.00000 0.00000 1.10464 55 1PX 0.00000 0.00000 0.00000 0.00000 0.96389 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PY 0.97470 57 1PZ 0.00000 1.13107 58 22 H 1S 0.00000 0.00000 0.85519 59 23 H 1S 0.00000 0.00000 0.00000 0.84953 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.84071 Gross orbital populations: 1 1 1 C 1S 1.11297 2 1PX 1.00825 3 1PY 0.96493 4 1PZ 1.10794 5 2 C 1S 1.11126 6 1PX 0.97070 7 1PY 1.02663 8 1PZ 1.08302 9 3 C 1S 1.09620 10 1PX 0.98740 11 1PY 1.06322 12 1PZ 1.10504 13 4 C 1S 1.09545 14 1PX 1.02727 15 1PY 1.04707 16 1PZ 1.08081 17 5 H 1S 0.82290 18 6 H 1S 0.82460 19 7 H 1S 0.85583 20 8 H 1S 0.83121 21 9 H 1S 0.85667 22 10 H 1S 0.83729 23 11 C 1S 1.10251 24 1PX 0.67285 25 1PY 0.86140 26 1PZ 0.75325 27 12 C 1S 1.10250 28 1PX 0.76202 29 1PY 0.74748 30 1PZ 0.77572 31 13 O 1S 1.85115 32 1PX 1.51378 33 1PY 1.54532 34 1PZ 1.59161 35 14 O 1S 1.85050 36 1PX 1.60083 37 1PY 1.70609 38 1PZ 1.33898 39 15 O 1S 1.84888 40 1PX 1.81770 41 1PY 1.37716 42 1PZ 1.38504 43 16 O 1S 1.84893 44 1PX 1.57650 45 1PY 1.48610 46 1PZ 1.52653 47 17 C 1S 1.10494 48 1PX 1.14725 49 1PY 0.82028 50 1PZ 1.10405 51 18 H 1S 0.84836 52 19 H 1S 0.84113 53 20 H 1S 0.85478 54 21 C 1S 1.10464 55 1PX 0.96389 56 1PY 0.97470 57 1PZ 1.13107 58 22 H 1S 0.85519 59 23 H 1S 0.84953 60 24 H 1S 0.84071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191609 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250588 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.822900 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824599 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855829 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856672 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837289 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.390010 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.387720 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 6.501869 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.496402 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.428789 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.438064 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176514 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848359 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841131 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854781 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.174301 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.855186 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849528 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840712 Mulliken charges: 1 1 C -0.194084 2 C -0.191609 3 C -0.251851 4 C -0.250588 5 H 0.177100 6 H 0.175401 7 H 0.144171 8 H 0.168787 9 H 0.143328 10 H 0.162711 11 C 0.609990 12 C 0.612280 13 O -0.501869 14 O -0.496402 15 O -0.428789 16 O -0.438064 17 C -0.176514 18 H 0.151641 19 H 0.158869 20 H 0.145219 21 C -0.174301 22 H 0.144814 23 H 0.150472 24 H 0.159288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016984 2 C -0.016208 3 C 0.061107 4 C 0.055451 11 C 0.609990 12 C 0.612280 13 O -0.501869 14 O -0.496402 15 O -0.428789 16 O -0.438064 17 C 0.279215 21 C 0.280273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2754 Y= 0.7174 Z= -0.2109 Tot= 0.7969 N-N= 4.554118339024D+02 E-N=-8.234859214619D+02 KE=-4.144905778253D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184667 -0.997681 2 O -1.182504 -0.981566 3 O -1.136358 -1.086291 4 O -1.122342 -0.927637 5 O -1.117958 -0.968462 6 O -0.977693 -0.928650 7 O -0.966668 -0.926061 8 O -0.893090 -0.892414 9 O -0.885815 -0.890499 10 O -0.788993 -0.761943 11 O -0.779297 -0.720089 12 O -0.706317 -0.653439 13 O -0.670580 -0.589686 14 O -0.654809 -0.595449 15 O -0.625729 -0.517350 16 O -0.619482 -0.506938 17 O -0.604758 -0.505158 18 O -0.596855 -0.535269 19 O -0.585448 -0.535094 20 O -0.551498 -0.532676 21 O -0.541595 -0.506192 22 O -0.529363 -0.481533 23 O -0.519089 -0.477050 24 O -0.513893 -0.482501 25 O -0.495516 -0.442786 26 O -0.488924 -0.431735 27 O -0.479464 -0.415912 28 O -0.459604 -0.423100 29 O -0.452079 -0.422081 30 O -0.440714 -0.456811 31 O -0.418116 -0.290718 32 O -0.417498 -0.293605 33 O -0.407814 -0.269544 34 O -0.399634 -0.278609 35 V 0.014721 -0.226936 36 V 0.024521 -0.215278 37 V 0.040197 -0.213506 38 V 0.044383 -0.203404 39 V 0.090532 -0.224979 40 V 0.100386 -0.222576 41 V 0.104367 -0.212730 42 V 0.107510 -0.211378 43 V 0.115274 -0.177396 44 V 0.128110 -0.118410 45 V 0.131863 -0.134790 46 V 0.159925 -0.167860 47 V 0.165121 -0.120510 48 V 0.174504 -0.113567 49 V 0.179810 -0.248574 50 V 0.188878 -0.268837 51 V 0.190487 -0.256244 52 V 0.190834 -0.255260 53 V 0.191619 -0.269072 54 V 0.193417 -0.241530 55 V 0.193652 -0.238830 56 V 0.206610 -0.273649 57 V 0.207531 -0.273699 58 V 0.208900 -0.254059 59 V 0.216871 -0.279030 60 V 0.219493 -0.278781 Total kinetic energy from orbitals=-4.144905778253D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H12O4|PTH115|09-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.157630115,0.2347580648,0.09886 8187|C,0.3970864133,0.1582963484,0.1645829026|C,0.4745334063,1.6960763 389,-0.0211918143|C,-1.0661379127,1.774957587,-0.0659022421|H,-1.55483 9141,-0.2836570722,-0.8036615592|H,0.8185334265,-0.4222223979,-0.68505 14255|H,0.9867407815,2.01604325,-0.9347659025|H,0.9346021352,2.2261454 655,0.8278479405|H,-1.488274558,2.1540729606,-1.0027268839|H,-1.510266 4086,2.3427584345,0.7650225249|C,-1.9479045735,-0.2596038713,1.2839060 522|C,1.032095868,-0.3335344174,1.4406166903|O,-2.6993870977,-1.204135 7395,1.3202996795|O,1.7133750013,0.2639320663,2.2366604096|O,-1.743171 8518,0.5473913421,2.3800991491|O,0.7669468673,-1.6797163425,1.56847903 15|C,-2.4532581626,0.1886727859,3.5963443296|H,-2.3370223445,-0.880454 7591,3.8027021026|H,-1.9588717637,0.8092757293,4.3515913069|H,-3.50929 05959,0.4479546572,3.4773033078|C,1.312159587,-2.3506149744,2.73580270 48|H,2.3900437832,-2.4764795037,2.5980023093|H,1.1004839856,-1.7706635 071,3.6399866155|H,0.78176926,-3.3092610052,2.728889384||Version=EM64W -G09RevD.01|State=1-A|HF=-0.2698202|RMSD=3.980e-009|RMSF=1.167e-006|Di pole=0.0540297,0.2615152,-0.1642587|PG=C01 [X(C8H12O4)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 19:01:35 2018. 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.157630115,0.2347580648,0.098868187 C,0,0.3970864133,0.1582963484,0.1645829026 C,0,0.4745334063,1.6960763389,-0.0211918143 C,0,-1.0661379127,1.774957587,-0.0659022421 H,0,-1.554839141,-0.2836570722,-0.8036615592 H,0,0.8185334265,-0.4222223979,-0.6850514255 H,0,0.9867407815,2.01604325,-0.9347659025 H,0,0.9346021352,2.2261454655,0.8278479405 H,0,-1.488274558,2.1540729606,-1.0027268839 H,0,-1.5102664086,2.3427584345,0.7650225249 C,0,-1.9479045735,-0.2596038713,1.2839060522 C,0,1.032095868,-0.3335344174,1.4406166903 O,0,-2.6993870977,-1.2041357395,1.3202996795 O,0,1.7133750013,0.2639320663,2.2366604096 O,0,-1.7431718518,0.5473913421,2.3800991491 O,0,0.7669468673,-1.6797163425,1.5684790315 C,0,-2.4532581626,0.1886727859,3.5963443296 H,0,-2.3370223445,-0.8804547591,3.8027021026 H,0,-1.9588717637,0.8092757293,4.3515913069 H,0,-3.5092905959,0.4479546572,3.4773033078 C,0,1.312159587,-2.3506149744,2.7358027048 H,0,2.3900437832,-2.4764795037,2.5980023093 H,0,1.1004839856,-1.7706635071,3.6399866155 H,0,0.78176926,-3.3092610052,2.728889384 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.558 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5517 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.114 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5077 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5509 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.112 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5433 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0951 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.1016 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0952 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.2076 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.3765 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.2061 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.378 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.4533 calculate D2E/DX2 analytically ! ! R18 R(16,21) 1.4526 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.095 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0939 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.0939 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.0949 calculate D2E/DX2 analytically ! ! R24 R(21,24) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 89.6765 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.5389 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 118.2817 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.3843 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 116.0927 calculate D2E/DX2 analytically ! ! A6 A(5,1,11) 107.2947 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 89.7775 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 111.8146 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 118.1628 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 114.0286 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 113.8147 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 108.4648 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 90.2463 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 114.392 calculate D2E/DX2 analytically ! ! A15 A(2,3,8) 113.9317 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 115.3279 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 114.4975 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 107.8804 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 90.2895 calculate D2E/DX2 analytically ! ! A20 A(1,4,9) 114.3107 calculate D2E/DX2 analytically ! ! A21 A(1,4,10) 114.0998 calculate D2E/DX2 analytically ! ! A22 A(3,4,9) 115.292 calculate D2E/DX2 analytically ! ! A23 A(3,4,10) 114.0504 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 108.169 calculate D2E/DX2 analytically ! ! A25 A(1,11,13) 127.3255 calculate D2E/DX2 analytically ! ! A26 A(1,11,15) 110.8382 calculate D2E/DX2 analytically ! ! A27 A(13,11,15) 121.8112 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 129.409 calculate D2E/DX2 analytically ! ! A29 A(2,12,16) 108.4306 calculate D2E/DX2 analytically ! ! A30 A(14,12,16) 122.0975 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 116.6841 calculate D2E/DX2 analytically ! ! A32 A(12,16,21) 116.9716 calculate D2E/DX2 analytically ! ! A33 A(15,17,18) 110.2933 calculate D2E/DX2 analytically ! ! A34 A(15,17,19) 102.5115 calculate D2E/DX2 analytically ! ! A35 A(15,17,20) 108.7905 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 112.0427 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 110.7565 calculate D2E/DX2 analytically ! ! A38 A(19,17,20) 112.1134 calculate D2E/DX2 analytically ! ! A39 A(16,21,22) 108.7686 calculate D2E/DX2 analytically ! ! A40 A(16,21,23) 110.2702 calculate D2E/DX2 analytically ! ! A41 A(16,21,24) 102.5535 calculate D2E/DX2 analytically ! ! A42 A(22,21,23) 110.823 calculate D2E/DX2 analytically ! ! A43 A(22,21,24) 112.0576 calculate D2E/DX2 analytically ! ! A44 A(23,21,24) 112.0307 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.7616 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -116.6774 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 116.3631 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) 114.3557 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -1.5601 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -128.5197 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -120.5246 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 123.5596 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,12) -3.3999 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.7653 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,9) 118.8704 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,10) -115.8964 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -112.6599 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,9) 5.4452 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,10) 130.6784 calculate D2E/DX2 analytically ! ! D16 D(11,1,4,3) 122.4213 calculate D2E/DX2 analytically ! ! D17 D(11,1,4,9) -119.4736 calculate D2E/DX2 analytically ! ! D18 D(11,1,4,10) 5.7597 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,13) -114.8298 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,15) 66.9845 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,13) 140.3163 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,15) -37.8693 calculate D2E/DX2 analytically ! ! D23 D(5,1,11,13) 12.3389 calculate D2E/DX2 analytically ! ! D24 D(5,1,11,15) -165.8467 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.7657 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -117.3776 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,8) 117.867 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,4) 114.6653 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,7) -3.478 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,8) -128.2334 calculate D2E/DX2 analytically ! ! D31 D(12,2,3,4) -120.1779 calculate D2E/DX2 analytically ! ! D32 D(12,2,3,7) 121.6788 calculate D2E/DX2 analytically ! ! D33 D(12,2,3,8) -3.0766 calculate D2E/DX2 analytically ! ! D34 D(1,2,12,14) -113.1275 calculate D2E/DX2 analytically ! ! D35 D(1,2,12,16) 69.7584 calculate D2E/DX2 analytically ! ! D36 D(3,2,12,14) -9.7438 calculate D2E/DX2 analytically ! ! D37 D(3,2,12,16) 173.1421 calculate D2E/DX2 analytically ! ! D38 D(6,2,12,14) 118.3261 calculate D2E/DX2 analytically ! ! D39 D(6,2,12,16) -58.788 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,1) -0.7688 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) -118.0092 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,10) 115.9368 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,1) 116.5496 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,9) -0.6908 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,10) -126.7448 calculate D2E/DX2 analytically ! ! D46 D(8,3,4,1) -117.3675 calculate D2E/DX2 analytically ! ! D47 D(8,3,4,9) 125.392 calculate D2E/DX2 analytically ! ! D48 D(8,3,4,10) -0.662 calculate D2E/DX2 analytically ! ! D49 D(1,11,15,17) 179.6922 calculate D2E/DX2 analytically ! ! D50 D(13,11,15,17) 1.39 calculate D2E/DX2 analytically ! ! D51 D(2,12,16,21) 179.2449 calculate D2E/DX2 analytically ! ! D52 D(14,12,16,21) 1.8768 calculate D2E/DX2 analytically ! ! D53 D(11,15,17,18) 47.8601 calculate D2E/DX2 analytically ! ! D54 D(11,15,17,19) 167.3272 calculate D2E/DX2 analytically ! ! D55 D(11,15,17,20) -73.8039 calculate D2E/DX2 analytically ! ! D56 D(12,16,21,22) -73.8434 calculate D2E/DX2 analytically ! ! D57 D(12,16,21,23) 47.8742 calculate D2E/DX2 analytically ! ! D58 D(12,16,21,24) 167.3398 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 -1.157630 0.234758 0.098868 2 6 0 0.397086 0.158296 0.164583 3 6 0 0.474533 1.696076 -0.021192 4 6 0 -1.066138 1.774958 -0.065902 5 1 0 -1.554839 -0.283657 -0.803662 6 1 0 0.818533 -0.422222 -0.685051 7 1 0 0.986741 2.016043 -0.934766 8 1 0 0.934602 2.226145 0.827848 9 1 0 -1.488275 2.154073 -1.002727 10 1 0 -1.510266 2.342758 0.765023 11 6 0 -1.947905 -0.259604 1.283906 12 6 0 1.032096 -0.333534 1.440617 13 8 0 -2.699387 -1.204136 1.320300 14 8 0 1.713375 0.263932 2.236660 15 8 0 -1.743172 0.547391 2.380099 16 8 0 0.766947 -1.679716 1.568479 17 6 0 -2.453258 0.188673 3.596344 18 1 0 -2.337022 -0.880455 3.802702 19 1 0 -1.958872 0.809276 4.351591 20 1 0 -3.509291 0.447955 3.477303 21 6 0 1.312160 -2.350615 2.735803 22 1 0 2.390044 -2.476480 2.598002 23 1 0 1.100484 -1.770664 3.639987 24 1 0 0.781769 -3.309261 2.728889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557982 0.000000 3 C 2.194043 1.550896 0.000000 4 C 1.551688 2.192656 1.543337 0.000000 5 H 1.114042 2.223248 2.941081 2.240761 0.000000 6 H 2.225169 1.111979 2.246383 2.960225 2.380371 7 H 2.973164 2.237741 1.095150 2.242177 3.430078 8 H 2.979005 2.237151 1.101592 2.237257 3.893360 9 H 2.237545 2.983341 2.241827 1.095248 2.446750 10 H 2.238700 2.961486 2.230641 1.100038 3.059545 11 C 1.507727 2.631826 3.375822 2.595946 2.124386 12 C 2.630237 1.507779 2.562631 3.334355 3.425129 13 O 2.437073 3.574920 4.503843 3.669340 2.582340 14 O 3.579620 2.457088 2.946805 3.912887 4.497181 15 O 2.375840 3.104934 3.464663 2.819258 3.295822 16 O 3.086902 2.342224 3.742798 4.238652 3.600934 17 C 3.730029 4.461208 4.891911 4.225216 4.515562 18 H 4.043891 4.668004 5.400511 4.861323 4.710262 19 H 4.365514 4.848232 5.082235 4.609096 5.285298 20 H 4.121842 5.130088 5.446846 4.503803 4.762541 21 C 4.442684 3.707178 4.967731 5.525052 5.001980 22 H 5.116881 4.103103 5.285790 6.092315 5.651716 23 H 4.654064 4.036593 5.080780 5.567701 5.385902 24 H 4.820617 4.329850 5.719331 6.088916 5.205087 6 7 8 9 10 6 H 0.000000 7 H 2.456785 0.000000 8 H 3.052243 1.775857 0.000000 9 H 3.472690 2.479793 3.037520 0.000000 10 H 3.895015 3.038267 2.448454 1.777927 0.000000 11 C 3.399473 4.325878 3.833508 3.356454 2.689434 12 C 2.138209 3.341409 2.633809 4.302370 3.752676 13 O 4.124147 5.389101 5.021475 4.259203 3.781904 14 O 3.131765 3.695380 2.538015 4.931209 4.108418 15 O 4.110673 4.538468 3.521104 3.753653 2.426120 16 O 2.581153 4.469137 3.978995 5.137613 4.691646 17 C 5.422929 5.975269 4.826330 5.093667 3.680449 18 H 5.505219 6.471530 5.404096 5.746380 4.505566 19 H 5.882035 6.170777 4.774566 5.540638 3.926359 20 H 6.067328 6.491499 5.470810 5.202501 3.865598 21 C 3.957854 5.713727 4.972884 6.489318 5.820465 22 H 4.179481 5.884936 5.231294 7.031971 6.465082 23 H 4.539135 5.939735 4.889798 6.607573 5.657002 24 H 4.471167 6.467090 5.854745 6.994718 6.407458 11 12 13 14 15 11 C 0.000000 12 C 2.985034 0.000000 13 O 1.207556 3.833587 0.000000 14 O 3.819267 1.206148 4.739980 0.000000 15 O 1.376516 3.059537 2.259507 3.471115 0.000000 16 O 3.077031 1.377991 3.507598 2.262733 3.452453 17 C 2.409088 4.131290 2.679715 4.383519 1.453325 18 H 2.623205 4.150847 2.529506 4.490860 2.101238 19 H 3.248587 4.327317 3.713612 4.272672 2.000473 20 H 2.783803 5.038155 2.835139 5.371154 2.081567 21 C 4.136224 2.413412 4.405743 2.691835 4.226111 22 H 5.045709 2.788508 5.399416 2.845752 5.125890 23 H 4.138489 2.628164 4.487864 2.546476 3.879056 24 H 4.340450 3.252270 4.305128 3.725304 4.622851 16 17 18 19 20 16 O 0.000000 17 C 4.239438 0.000000 18 H 3.907070 1.095047 0.000000 19 H 4.622865 1.095429 1.816443 0.000000 20 H 5.143617 1.093893 1.801324 1.816241 0.000000 21 C 1.452586 4.622433 4.076294 4.826523 5.623895 22 H 2.080671 5.617588 5.132616 5.725760 6.642863 23 H 2.100158 4.058323 3.554630 4.064742 5.118472 24 H 2.000547 4.842873 4.096222 5.206402 5.752390 21 22 23 24 21 C 0.000000 22 H 1.093922 0.000000 23 H 1.094851 1.801908 0.000000 24 H 1.095611 1.815820 1.816304 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029105 0.820575 0.852830 2 6 0 -0.358045 1.440263 0.507707 3 6 0 0.334562 2.438921 -0.455753 4 6 0 1.706680 1.812080 -0.129792 5 1 0 1.302495 0.997596 1.918198 6 1 0 -0.828901 1.918834 1.394139 7 1 0 0.221480 3.491232 -0.174318 8 1 0 0.022924 2.334640 -1.507187 9 1 0 2.430291 2.487628 0.338811 10 1 0 2.194714 1.329536 -0.989477 11 6 0 1.246843 -0.644622 0.571707 12 6 0 -1.383790 0.560711 -0.161348 13 8 0 1.442509 -1.523399 1.376479 14 8 0 -1.843877 0.631046 -1.274076 15 8 0 1.237266 -0.890060 -0.782717 16 8 0 -1.813455 -0.378746 0.750610 17 6 0 1.443704 -2.267443 -1.197870 18 1 0 0.800766 -2.938946 -0.619214 19 1 0 1.163312 -2.240791 -2.256470 20 1 0 2.497879 -2.523556 -1.057426 21 6 0 -2.825001 -1.319169 0.300736 22 1 0 -3.785370 -0.799283 0.236907 23 1 0 -2.545592 -1.741161 -0.670115 24 1 0 -2.817898 -2.074339 1.094482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531570 0.9036565 0.6470870 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.944726573016 1.550661554370 1.611614344433 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 -0.676607299040 2.721701690923 0.959426409659 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 0.632230083570 4.608892470842 -0.861248714633 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.225157863052 3.424334026919 -0.245271192811 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 H5 Shell 5 S 6 bf 17 - 17 2.461358796747 1.885184113645 3.624869384388 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 18 - 18 -1.566395616629 3.626071605437 2.634540342485 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 19 - 19 0.418535652632 6.597472982762 -0.329413218278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.043319884803 4.411830425546 -2.848170066315 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.592585279747 4.700936522796 0.640259299864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.147407636837 2.512458925798 -1.869841048156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.356192206799 -1.218159693371 1.080370321476 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 C12 Shell 12 SP 6 bf 27 - 30 -2.614983511445 1.059589581887 -0.304902736784 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 O13 Shell 13 SP 6 bf 31 - 34 2.725946960997 -2.878807060405 2.601168181386 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 O14 Shell 14 SP 6 bf 35 - 38 -3.484422879947 1.192503187459 -2.407655581862 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 O15 Shell 15 SP 6 bf 39 - 42 2.338094314615 -1.681969081501 -1.479120441490 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 O16 Shell 16 SP 6 bf 43 - 46 -3.426932676263 -0.715726588618 1.418448090060 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 C17 Shell 17 SP 6 bf 47 - 50 2.728205793517 -4.284846631223 -2.263645838304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 1.513229142263 -5.553803894991 -1.170145462635 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 2.198341702357 -4.234480823400 -4.264109864482 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 53 - 53 4.720306891681 -4.768830211839 -1.998244779665 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 54 - 57 -5.338477310341 -2.492867601785 0.568308815454 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 58 - 58 -7.153312836449 -1.510425896011 0.447688587174 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 59 - 59 -4.810472664916 -3.290318105577 -1.266334195931 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 H24 Shell 24 S 6 bf 60 - 60 -5.325056019049 -3.919931691009 2.068270585850 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 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4118339024 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant1.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=914425. 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) = -0.269820156660 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9935 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 60 NOA= 34 NOB= 34 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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=893043. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 75 RMS=1.86D-01 Max=1.58D+00 NDo= 75 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=2.71D-02 Max=1.54D-01 NDo= 75 LinEq1: Iter= 2 NonCon= 75 RMS=4.63D-03 Max=2.51D-02 NDo= 75 LinEq1: Iter= 3 NonCon= 75 RMS=6.11D-04 Max=4.35D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 75 RMS=9.61D-05 Max=5.40D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 75 RMS=2.09D-05 Max=1.29D-04 NDo= 75 LinEq1: Iter= 6 NonCon= 74 RMS=4.64D-06 Max=2.36D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 36 RMS=9.21D-07 Max=4.15D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 8 RMS=1.51D-07 Max=8.85D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 3 RMS=1.94D-08 Max=1.02D-07 NDo= 75 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=1.22D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 72.23 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) (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 -- -1.18467 -1.18250 -1.13636 -1.12234 -1.11796 Alpha occ. eigenvalues -- -0.97769 -0.96667 -0.89309 -0.88581 -0.78899 Alpha occ. eigenvalues -- -0.77930 -0.70632 -0.67058 -0.65481 -0.62573 Alpha occ. eigenvalues -- -0.61948 -0.60476 -0.59686 -0.58545 -0.55150 Alpha occ. eigenvalues -- -0.54160 -0.52936 -0.51909 -0.51389 -0.49552 Alpha occ. eigenvalues -- -0.48892 -0.47946 -0.45960 -0.45208 -0.44071 Alpha occ. eigenvalues -- -0.41812 -0.41750 -0.40781 -0.39963 Alpha virt. eigenvalues -- 0.01472 0.02452 0.04020 0.04438 0.09053 Alpha virt. eigenvalues -- 0.10039 0.10437 0.10751 0.11527 0.12811 Alpha virt. eigenvalues -- 0.13186 0.15992 0.16512 0.17450 0.17981 Alpha virt. eigenvalues -- 0.18888 0.19049 0.19083 0.19162 0.19342 Alpha virt. eigenvalues -- 0.19365 0.20661 0.20753 0.20890 0.21687 Alpha virt. eigenvalues -- 0.21949 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18467 -1.18250 -1.13636 -1.12234 -1.11796 1 1 C 1S 0.10407 0.10449 0.37322 -0.00213 -0.19589 2 1PX -0.01976 0.01812 -0.04494 -0.01278 0.02641 3 1PY -0.00947 -0.08535 0.08260 -0.01014 -0.05259 4 1PZ -0.02623 0.00461 -0.10437 0.00734 0.00118 5 2 C 1S 0.16056 -0.00054 0.36120 0.01458 -0.20074 6 1PX -0.03117 0.03006 0.12758 -0.03015 -0.05858 7 1PY -0.03967 -0.00574 0.00982 -0.04246 -0.00937 8 1PZ -0.05963 0.01870 -0.03128 0.03301 0.01031 9 3 C 1S 0.09338 -0.00243 0.32855 -0.04630 -0.17564 10 1PX -0.01250 0.00812 0.04076 0.00279 -0.01640 11 1PY -0.03961 -0.00183 -0.09988 0.00890 0.04830 12 1PZ 0.01533 0.00402 0.08029 0.00024 -0.04454 13 4 C 1S 0.06986 0.02006 0.34508 -0.02813 -0.16453 14 1PX -0.03271 -0.00238 -0.12177 0.01028 0.06345 15 1PY -0.01207 -0.01682 -0.03592 -0.00274 0.00297 16 1PZ 0.00717 0.00882 0.04161 0.00160 -0.02698 17 5 H 1S 0.03442 0.04846 0.11825 0.00018 -0.08743 18 6 H 1S 0.05154 0.00028 0.12493 0.01805 -0.07546 19 7 H 1S 0.02892 -0.00143 0.11312 -0.01626 -0.06318 20 8 H 1S 0.04481 -0.00499 0.11009 -0.02470 -0.05844 21 9 H 1S 0.02111 0.00688 0.11807 -0.00995 -0.06032 22 10 H 1S 0.02655 0.01144 0.12534 -0.01045 -0.04753 23 11 C 1S 0.15614 0.47822 0.09694 -0.00524 0.01650 24 1PX 0.00196 0.05017 -0.04038 -0.00907 -0.00508 25 1PY -0.03498 -0.22800 0.17056 0.00875 -0.03878 26 1PZ 0.01624 0.12982 -0.19026 -0.00853 -0.30742 27 12 C 1S 0.48462 -0.12539 0.01874 0.08589 -0.03536 28 1PX -0.11736 0.05022 0.12529 -0.03647 -0.05387 29 1PY -0.01979 0.00388 0.05709 -0.19563 -0.02906 30 1PZ -0.21600 0.08020 0.11540 0.30233 -0.05803 31 13 O 1S 0.14741 0.62550 -0.27077 -0.02339 -0.24178 32 1PX -0.01497 -0.05038 0.00909 -0.00086 0.01613 33 1PY 0.06120 0.22672 -0.04505 -0.00600 -0.09161 34 1PZ -0.06038 -0.22751 0.03236 0.00552 -0.00843 35 14 O 1S 0.60947 -0.19345 -0.18908 -0.32314 0.07499 36 1PX 0.11637 -0.03246 0.00127 -0.06415 -0.00387 37 1PY -0.02671 0.00773 0.02222 -0.04461 -0.01091 38 1PZ 0.29790 -0.08871 -0.05421 -0.05118 0.01368 39 15 O 1S 0.09461 0.24235 0.31128 0.00646 0.69833 40 1PX 0.00071 0.01736 0.00039 -0.00228 0.02638 41 1PY -0.00818 -0.06316 0.01992 -0.00053 -0.14434 42 1PZ 0.05220 0.14186 0.08372 0.00054 0.08788 43 16 O 1S 0.22976 -0.05131 -0.04263 0.76834 -0.00447 44 1PX -0.00855 0.01049 0.04540 -0.05266 -0.02241 45 1PY 0.05911 -0.01164 0.03235 0.01901 -0.02307 46 1PZ -0.14027 0.03708 0.02542 -0.16278 -0.00449 47 17 C 1S 0.02738 0.09762 0.05138 0.00169 0.26189 48 1PX -0.00299 -0.00644 -0.00723 -0.00099 -0.02251 49 1PY 0.01731 0.05193 0.05214 0.00096 0.15413 50 1PZ 0.01643 0.05336 0.02123 0.00009 0.06357 51 18 H 1S 0.01450 0.05003 0.01599 0.00121 0.09604 52 19 H 1S 0.00657 0.02335 0.01611 0.00085 0.09231 53 20 H 1S 0.01144 0.04206 0.01710 0.00017 0.09538 54 21 C 1S 0.08790 -0.02550 -0.05473 0.25196 0.02267 55 1PX 0.04237 -0.01039 -0.01458 0.12173 0.00391 56 1PY 0.05414 -0.01492 -0.01733 0.12152 0.00368 57 1PZ -0.01279 0.00366 -0.00117 0.03713 0.00020 58 22 H 1S 0.03813 -0.01141 -0.02220 0.09107 0.00904 59 23 H 1S 0.04629 -0.01280 -0.02322 0.09176 0.01047 60 24 H 1S 0.02030 -0.00577 -0.01873 0.08675 0.00861 6 7 8 9 10 O O O O O Eigenvalues -- -0.97769 -0.96667 -0.89309 -0.88581 -0.78899 1 1 C 1S 0.15129 -0.15097 0.36178 0.18959 -0.01040 2 1PX 0.11701 -0.01344 0.11311 -0.13578 0.08096 3 1PY -0.02690 0.18763 -0.06497 -0.09676 0.14459 4 1PZ -0.03650 -0.00397 0.04532 0.08442 -0.03895 5 2 C 1S -0.26286 0.04205 -0.20019 0.31528 -0.03186 6 1PX 0.16666 0.04947 0.11019 -0.05944 -0.10176 7 1PY 0.06598 0.13070 -0.10489 -0.09194 -0.15200 8 1PZ 0.01651 -0.04538 0.10203 0.06272 0.02661 9 3 C 1S 0.01106 0.28250 -0.29355 -0.20620 -0.30739 10 1PX 0.09474 0.02883 0.10294 -0.14770 0.14825 11 1PY 0.01067 0.00222 -0.02139 -0.05408 -0.08585 12 1PZ -0.01298 0.01694 0.01064 0.05999 0.02785 13 4 C 1S 0.20305 0.16021 0.14988 -0.34871 0.34802 14 1PX 0.01066 -0.05687 0.07702 -0.02877 0.17586 15 1PY -0.03082 0.09067 -0.10416 -0.08147 -0.02879 16 1PZ 0.01764 -0.02727 0.09094 0.07117 0.01676 17 5 H 1S 0.05923 -0.05255 0.18972 0.09953 0.00272 18 6 H 1S -0.12853 0.01804 -0.09260 0.15716 -0.01852 19 7 H 1S 0.00280 0.12994 -0.14943 -0.10641 -0.19350 20 8 H 1S -0.00284 0.11317 -0.15091 -0.09784 -0.17257 21 9 H 1S 0.09001 0.07598 0.08211 -0.18074 0.22181 22 10 H 1S 0.09481 0.04579 0.06976 -0.17569 0.20204 23 11 C 1S 0.13949 -0.28759 0.11232 0.08878 -0.20275 24 1PX 0.01259 0.03777 -0.00555 -0.05297 0.03690 25 1PY 0.09619 -0.16407 0.19804 0.10713 -0.05514 26 1PZ -0.04925 0.12313 0.10292 0.04591 0.02995 27 12 C 1S -0.31158 -0.10069 -0.07303 0.11064 0.24545 28 1PX -0.09704 -0.01374 -0.07789 0.12712 0.01090 29 1PY -0.03939 0.03374 -0.11247 0.13222 -0.02244 30 1PZ -0.20616 -0.05681 -0.03044 0.02947 0.08726 31 13 O 1S -0.07306 0.16971 -0.13898 -0.10089 0.18636 32 1PX 0.00488 0.01342 -0.00142 -0.02315 0.03351 33 1PY 0.03559 -0.06618 0.06964 0.04368 -0.08653 34 1PZ -0.01088 0.02757 0.02165 0.00683 0.08203 35 14 O 1S 0.16451 0.01722 0.10545 -0.09208 -0.18987 36 1PX -0.03914 -0.00923 -0.03036 0.03833 0.02829 37 1PY -0.02485 0.00982 -0.04201 0.03035 -0.03833 38 1PZ -0.06481 -0.02757 -0.01574 0.02776 0.14135 39 15 O 1S 0.01767 -0.07797 -0.20563 -0.08972 0.14198 40 1PX -0.00376 0.03745 0.02412 -0.01412 0.01560 41 1PY 0.12900 -0.27049 -0.09415 -0.04057 -0.02084 42 1PZ 0.10620 -0.24807 -0.07487 -0.01007 -0.15664 43 16 O 1S -0.03331 -0.01100 0.09347 -0.24595 -0.23445 44 1PX -0.23583 -0.11013 0.05002 -0.06301 0.07624 45 1PY -0.29636 -0.12517 0.04198 -0.07330 0.16666 46 1PZ 0.02986 0.01699 -0.00403 -0.00223 -0.14170 47 17 C 1S -0.19443 0.46014 0.38488 0.15820 -0.09899 48 1PX 0.00478 -0.00321 0.01564 0.00041 -0.01296 49 1PY -0.01348 0.01514 -0.08416 -0.04136 0.10624 50 1PZ 0.00839 -0.02761 -0.04705 -0.01739 -0.01113 51 18 H 1S -0.08082 0.19398 0.18134 0.07987 -0.08050 52 19 H 1S -0.09061 0.21833 0.19607 0.08053 -0.03766 53 20 H 1S -0.08165 0.19958 0.18996 0.07588 -0.06817 54 21 C 1S 0.44731 0.21648 -0.19721 0.38128 0.15762 55 1PX 0.01903 0.00538 0.03386 -0.08012 -0.11802 56 1PY 0.00317 -0.00090 0.03189 -0.08119 -0.07895 57 1PZ 0.03339 0.01659 0.00223 -0.02264 -0.10549 58 22 H 1S 0.18977 0.09324 -0.09722 0.19116 0.11528 59 23 H 1S 0.18551 0.09010 -0.09036 0.18849 0.12582 60 24 H 1S 0.20869 0.10250 -0.10020 0.19489 0.06266 11 12 13 14 15 O O O O O Eigenvalues -- -0.77930 -0.70632 -0.67058 -0.65481 -0.62573 1 1 C 1S -0.20449 -0.17585 -0.00408 0.06961 0.08429 2 1PX 0.09407 -0.07643 -0.04239 -0.17817 0.14379 3 1PY -0.19046 0.13461 0.19781 0.12386 0.12691 4 1PZ -0.14295 -0.16778 0.12431 -0.21627 0.02242 5 2 C 1S -0.16782 0.24131 0.03111 -0.04045 -0.04249 6 1PX -0.14399 -0.08759 0.09089 0.32977 0.04277 7 1PY -0.06022 0.00760 0.18196 -0.12933 0.11322 8 1PZ -0.18094 0.05340 0.27948 -0.14702 -0.08698 9 3 C 1S 0.14912 -0.25064 0.01713 -0.00696 -0.00454 10 1PX 0.03092 0.02900 0.05179 0.05454 -0.07042 11 1PY 0.05234 -0.17432 0.13761 -0.20943 -0.03985 12 1PZ -0.14407 0.12721 0.19147 0.01742 0.07564 13 4 C 1S 0.10764 0.17097 -0.02114 -0.07947 -0.06626 14 1PX 0.05370 0.11268 -0.03689 -0.25968 -0.08242 15 1PY 0.03483 -0.03056 0.12913 -0.12363 -0.08705 16 1PZ -0.14688 -0.02133 0.15254 0.00299 0.14548 17 5 H 1S -0.17576 -0.17455 0.08421 -0.11841 0.08845 18 6 H 1S -0.13948 0.15834 0.18106 -0.22269 -0.04754 19 7 H 1S 0.07745 -0.20375 0.11830 -0.13748 -0.01281 20 8 H 1S 0.13814 -0.18012 -0.12739 -0.01726 -0.03555 21 9 H 1S 0.04856 0.10712 0.06415 -0.20053 -0.06480 22 10 H 1S 0.12076 0.12455 -0.13151 -0.08291 -0.09967 23 11 C 1S 0.25850 0.00870 -0.00303 -0.10224 -0.05576 24 1PX 0.00446 0.01466 0.02099 -0.13320 0.24566 25 1PY 0.01431 -0.18644 -0.19069 -0.05039 0.00187 26 1PZ -0.10905 -0.20450 -0.13777 -0.14559 -0.10348 27 12 C 1S 0.20640 -0.07457 -0.08686 -0.01198 0.09506 28 1PX 0.02316 0.11322 -0.25265 0.10296 -0.13750 29 1PY -0.01966 0.19639 -0.20682 -0.24795 0.09713 30 1PZ 0.05156 -0.00522 0.09730 -0.09466 -0.15128 31 13 O 1S -0.21888 -0.00507 -0.07411 0.21174 0.08167 32 1PX -0.01662 0.00616 -0.00042 -0.06084 0.24198 33 1PY 0.08074 -0.11866 -0.07288 -0.25022 -0.09421 34 1PZ -0.14954 -0.14514 -0.15796 0.06706 0.00236 35 14 O 1S -0.21337 0.13527 0.09663 -0.03805 -0.32649 36 1PX 0.05520 0.01746 -0.23629 0.10481 0.07820 37 1PY -0.01743 0.12613 -0.15422 -0.20098 0.04820 38 1PZ 0.12643 -0.11380 -0.02620 -0.02911 0.37268 39 15 O 1S -0.26435 -0.15915 -0.10925 -0.02205 -0.02121 40 1PX 0.00465 0.00737 0.01351 -0.14535 0.26271 41 1PY 0.07858 0.05741 -0.06504 0.09904 0.06790 42 1PZ 0.27513 0.29291 0.25762 0.10858 0.10088 43 16 O 1S -0.15820 0.14415 -0.12849 -0.04879 -0.06399 44 1PX 0.06588 -0.08275 0.04522 0.14679 -0.32752 45 1PY 0.12226 -0.16314 0.25315 -0.09606 -0.10274 46 1PZ -0.12523 0.22461 -0.19994 -0.18539 -0.09677 47 17 C 1S 0.16468 0.04532 -0.00818 0.03052 0.00935 48 1PX 0.03671 0.03445 0.01481 -0.05708 0.20888 49 1PY -0.20711 -0.17466 -0.08543 -0.13943 -0.04474 50 1PZ 0.01872 0.08680 0.14178 0.01966 0.05645 51 18 H 1S 0.14265 0.10342 0.06946 0.10115 -0.03844 52 19 H 1S 0.06141 -0.03527 -0.09383 0.01194 -0.06611 53 20 H 1S 0.12755 0.07407 0.02739 0.00473 0.14674 54 21 C 1S 0.09923 -0.03153 0.02372 -0.01249 -0.06438 55 1PX -0.07805 0.07011 -0.12196 0.09264 0.09101 56 1PY -0.05444 0.02108 0.00928 -0.04605 0.23216 57 1PZ -0.08240 0.15572 -0.19729 -0.11857 0.07880 58 22 H 1S 0.07385 -0.05157 0.08902 -0.06761 -0.02032 59 23 H 1S 0.08814 -0.09249 0.10128 0.08785 -0.12648 60 24 H 1S 0.03498 0.04373 -0.08057 -0.04067 -0.10248 16 17 18 19 20 O O O O O Eigenvalues -- -0.61948 -0.60476 -0.59686 -0.58545 -0.55150 1 1 C 1S 0.01345 -0.02669 0.04827 0.15491 -0.07056 2 1PX 0.03774 0.01162 0.09843 0.07971 -0.00063 3 1PY -0.08720 0.05992 -0.02023 0.13024 0.07189 4 1PZ -0.12131 -0.01973 0.23799 0.12525 -0.14361 5 2 C 1S 0.01465 0.03461 -0.04238 -0.16148 -0.06025 6 1PX -0.04441 0.03204 -0.15141 0.03869 0.10539 7 1PY 0.01688 -0.03514 -0.01157 -0.19421 0.03850 8 1PZ 0.03073 -0.05456 0.10625 -0.15346 -0.08250 9 3 C 1S 0.02810 -0.00140 0.01955 0.04042 0.00396 10 1PX -0.04418 -0.00514 -0.05908 0.02524 0.12467 11 1PY -0.00963 -0.07388 0.29453 0.00047 0.07510 12 1PZ -0.07376 -0.00153 -0.02194 -0.15074 0.34012 13 4 C 1S -0.04329 -0.01176 -0.01948 -0.03522 0.00028 14 1PX -0.03571 -0.04446 0.20175 -0.09567 -0.15323 15 1PY -0.14622 -0.03314 0.13531 -0.01234 0.17714 16 1PZ -0.09670 -0.00162 0.11970 0.12612 0.25359 17 5 H 1S -0.07029 -0.01898 0.19429 0.18091 -0.12765 18 6 H 1S 0.04367 -0.03328 0.07855 -0.22808 -0.09979 19 7 H 1S -0.00046 -0.04890 0.20470 -0.00895 0.10214 20 8 H 1S 0.06569 0.00572 0.02324 0.11251 -0.25219 21 9 H 1S -0.12353 -0.04130 0.17564 -0.02906 0.07925 22 10 H 1S 0.07165 -0.00628 -0.04233 -0.11523 -0.23475 23 11 C 1S -0.04547 0.01397 -0.07293 -0.09139 0.06270 24 1PX 0.14575 0.28309 -0.00419 0.00444 0.01929 25 1PY 0.19283 -0.05621 0.06840 -0.08657 -0.03169 26 1PZ -0.09701 0.04659 -0.12870 -0.07522 0.01560 27 12 C 1S -0.08176 -0.01426 0.05399 0.06261 0.04918 28 1PX -0.09333 0.18085 0.15657 0.04587 -0.01213 29 1PY 0.02778 -0.12952 -0.03811 0.11210 -0.02910 30 1PZ 0.17255 0.00694 -0.06972 0.07161 -0.04031 31 13 O 1S 0.26442 -0.15010 0.20350 0.03973 -0.06568 32 1PX 0.20653 0.23099 0.06179 0.02172 -0.00893 33 1PY -0.14973 0.15254 -0.22191 -0.17882 0.14300 34 1PZ 0.22554 -0.15705 0.17280 -0.03386 -0.08185 35 14 O 1S 0.21168 0.10847 -0.03825 0.04547 -0.06006 36 1PX -0.21691 0.10040 0.18947 0.04059 0.07190 37 1PY 0.06003 -0.11076 -0.04154 0.16896 -0.02440 38 1PZ -0.19083 -0.19200 0.00346 -0.02903 0.12767 39 15 O 1S 0.08652 -0.06004 0.05089 -0.08267 0.05453 40 1PX 0.17906 0.41557 -0.03874 0.00070 -0.01991 41 1PY 0.36409 -0.15115 0.21603 -0.23209 0.20621 42 1PZ -0.01312 -0.03451 0.12948 0.14447 -0.07038 43 16 O 1S 0.02625 0.03591 0.03018 0.11629 0.07060 44 1PX 0.02052 0.30677 0.23217 0.09062 0.13543 45 1PY 0.27014 -0.09441 -0.21300 0.23049 0.10317 46 1PZ 0.08387 -0.03652 0.01517 0.29852 0.19606 47 17 C 1S 0.06406 -0.03761 0.03488 -0.02525 0.01030 48 1PX 0.20620 0.31846 0.02324 -0.03648 0.03442 49 1PY -0.16108 0.18899 -0.20722 0.02356 -0.02263 50 1PZ -0.15383 0.07541 0.01183 0.28244 -0.32893 51 18 H 1S -0.03222 -0.19451 0.10115 0.09011 -0.11934 52 19 H 1S 0.09621 -0.12004 0.00472 -0.19479 0.22564 53 20 H 1S 0.17760 0.15829 0.06884 -0.01866 0.00498 54 21 C 1S 0.04048 0.02582 0.00657 0.04360 0.01162 55 1PX -0.21930 0.10733 0.20441 -0.28610 -0.15247 56 1PY -0.00408 -0.23180 -0.23905 -0.10905 -0.18061 57 1PZ -0.04400 -0.09910 0.01876 0.19225 0.22252 58 22 H 1S 0.14851 -0.11659 -0.19176 0.15290 0.03372 59 23 H 1S 0.01211 0.14862 0.08881 -0.11107 -0.10706 60 24 H 1S 0.00225 0.07249 0.12437 0.17028 0.21006 21 22 23 24 25 O O O O O Eigenvalues -- -0.54160 -0.52936 -0.51909 -0.51389 -0.49552 1 1 C 1S -0.00624 -0.02148 0.00771 -0.03586 -0.02191 2 1PX -0.29538 0.05689 0.09481 0.00063 -0.30634 3 1PY -0.08297 0.02904 -0.04462 -0.24401 -0.07212 4 1PZ 0.09174 0.04039 -0.11011 -0.27913 0.09752 5 2 C 1S 0.01316 0.03731 -0.03123 0.03752 0.00062 6 1PX 0.09887 -0.04217 -0.04437 -0.00896 0.06003 7 1PY -0.19090 -0.07444 -0.02497 0.07401 -0.35185 8 1PZ 0.14376 -0.17187 -0.26995 -0.00939 0.09425 9 3 C 1S -0.00373 -0.01559 -0.00116 -0.00136 0.01093 10 1PX 0.14823 -0.10260 -0.04398 0.00916 0.40752 11 1PY 0.09965 0.04558 0.00737 0.14774 0.02048 12 1PZ -0.06262 0.05061 0.16195 0.27857 -0.07001 13 4 C 1S 0.00732 -0.01200 0.01042 0.01342 0.00451 14 1PX 0.05126 0.12844 0.00179 0.00814 -0.18309 15 1PY 0.19922 0.11386 0.10478 -0.00462 0.39330 16 1PZ -0.13813 0.19847 0.26303 0.00442 -0.10354 17 5 H 1S -0.00108 0.02998 -0.06428 -0.24370 -0.00678 18 6 H 1S 0.00072 -0.09207 -0.17357 0.03792 -0.07959 19 7 H 1S 0.04588 0.04082 0.03601 0.15756 -0.02559 20 8 H 1S 0.00548 -0.01718 -0.10115 -0.20654 -0.03039 21 9 H 1S 0.07623 0.16973 0.13660 0.00780 0.06177 22 10 H 1S 0.03742 -0.10945 -0.17907 0.00090 -0.12287 23 11 C 1S -0.00548 -0.00012 0.02095 0.04435 -0.00099 24 1PX -0.25348 0.10779 -0.18560 0.03379 0.17381 25 1PY -0.01585 -0.01486 0.05883 0.28313 0.05302 26 1PZ 0.01761 -0.02103 0.02941 0.08804 0.01229 27 12 C 1S 0.01092 0.00238 0.00643 0.00228 0.04589 28 1PX 0.06887 0.32344 -0.01966 0.02769 0.00128 29 1PY -0.08682 -0.05477 0.24066 -0.08624 0.12264 30 1PZ -0.06471 -0.02293 0.11903 -0.02678 0.08694 31 13 O 1S 0.02029 -0.01288 0.03909 0.10181 0.00012 32 1PX -0.34296 0.15995 -0.27621 0.13832 0.35749 33 1PY -0.06635 0.03171 -0.03788 0.05521 0.10376 34 1PZ 0.06934 -0.04472 0.12689 0.32984 0.03562 35 14 O 1S -0.03027 0.09451 0.07238 -0.00379 0.04393 36 1PX 0.12662 0.32164 -0.19741 0.04466 -0.14015 37 1PY -0.13741 -0.11757 0.36173 -0.16112 0.18952 38 1PZ 0.01087 -0.34907 -0.06882 -0.00617 -0.01042 39 15 O 1S 0.01441 0.00805 0.00212 -0.02266 0.03606 40 1PX 0.11824 -0.02414 -0.00265 0.02992 0.03522 41 1PY 0.02751 0.04688 -0.04532 -0.20964 0.05818 42 1PZ 0.00673 0.00851 -0.00025 -0.03126 0.00237 43 16 O 1S -0.03490 0.00883 0.02818 -0.01614 -0.05621 44 1PX -0.09961 -0.09287 -0.02633 0.00574 -0.12099 45 1PY -0.01839 -0.01932 -0.01763 -0.00358 -0.05543 46 1PZ 0.01047 -0.07136 -0.04085 0.00207 -0.06421 47 17 C 1S 0.00110 0.00084 0.00308 0.01611 0.00385 48 1PX 0.44927 -0.09788 0.20899 -0.08181 -0.12425 49 1PY 0.04231 -0.02938 0.04134 0.03227 -0.08095 50 1PZ 0.03962 -0.08461 0.07236 0.40648 0.03812 51 18 H 1S -0.18677 0.02054 -0.07734 0.17790 0.10462 52 19 H 1S -0.10892 0.07846 -0.09016 -0.27005 -0.00359 53 20 H 1S 0.30394 -0.06932 0.14706 -0.01944 -0.06965 54 21 C 1S -0.00665 0.00638 0.01272 -0.00542 0.00729 55 1PX -0.12631 -0.20398 0.16829 -0.06247 0.14551 56 1PY 0.17024 0.39359 0.00035 0.01512 0.03816 57 1PZ 0.14378 -0.15806 -0.31519 0.12053 -0.02745 58 22 H 1S 0.12628 0.27133 -0.08835 0.03800 -0.07902 59 23 H 1S -0.16252 -0.04224 0.23375 -0.09385 0.03442 60 24 H 1S -0.01347 -0.28070 -0.16229 0.05452 -0.03132 26 27 28 29 30 O O O O O Eigenvalues -- -0.48892 -0.47946 -0.45960 -0.45208 -0.44071 1 1 C 1S -0.10375 -0.02366 0.08621 0.04534 -0.03167 2 1PX 0.04855 0.07794 0.03356 -0.36754 -0.06631 3 1PY 0.07104 0.05214 0.18682 0.01153 -0.10969 4 1PZ 0.19380 0.02396 -0.14601 -0.07353 0.36368 5 2 C 1S -0.00267 0.04965 -0.05955 0.09785 0.02175 6 1PX 0.01728 -0.05058 -0.04276 0.36292 0.10913 7 1PY 0.18919 -0.01660 -0.23103 -0.13460 0.09891 8 1PZ -0.06477 -0.19188 0.09944 -0.08807 -0.32695 9 3 C 1S 0.01874 0.01486 -0.04163 -0.03678 0.03987 10 1PX 0.02695 -0.14565 0.06308 -0.39416 -0.03728 11 1PY -0.25680 -0.12796 0.40939 0.09283 -0.02804 12 1PZ 0.03526 -0.06726 0.07332 -0.04696 0.42733 13 4 C 1S 0.00707 -0.00746 0.01217 -0.07319 -0.03274 14 1PX -0.06620 0.08329 -0.08493 0.44452 0.08145 15 1PY 0.09311 0.04885 -0.34077 -0.01319 0.00892 16 1PZ -0.06152 0.17335 -0.03668 0.06640 -0.41399 17 5 H 1S 0.10718 0.02637 -0.03336 -0.10156 0.23761 18 6 H 1S 0.01696 -0.08350 -0.03732 -0.17050 -0.20708 19 7 H 1S -0.17654 -0.08987 0.30385 0.07548 0.09392 20 8 H 1S -0.00094 0.08876 -0.11456 0.08895 -0.29134 21 9 H 1S -0.00568 0.12157 -0.22058 0.21592 -0.11625 22 10 H 1S -0.00402 -0.09278 0.12404 0.08254 0.26894 23 11 C 1S -0.07230 -0.02608 -0.08715 -0.02628 -0.01276 24 1PX 0.00777 -0.00633 0.01598 0.05165 0.00383 25 1PY -0.03742 -0.02836 -0.13991 -0.03235 -0.02696 26 1PZ 0.19032 0.05262 0.08510 0.03137 -0.04265 27 12 C 1S -0.04000 0.07955 0.06578 -0.05759 0.03388 28 1PX -0.00804 -0.00140 0.08103 -0.10228 0.02858 29 1PY -0.00800 -0.10475 0.06460 -0.00855 0.01628 30 1PZ -0.08024 0.19893 0.06539 -0.05294 0.04826 31 13 O 1S -0.11195 -0.03696 -0.09553 -0.03150 0.00982 32 1PX -0.08284 -0.04880 -0.08741 0.14187 0.00464 33 1PY 0.32937 0.09135 0.03720 0.03366 -0.10377 34 1PZ 0.04473 -0.00997 -0.30441 -0.13336 -0.01481 35 14 O 1S -0.05041 0.13131 0.04455 -0.04721 0.03266 36 1PX 0.10740 -0.24730 0.04928 -0.20025 -0.06044 37 1PY -0.01575 -0.12887 0.15716 -0.01389 0.09832 38 1PZ 0.06064 -0.23805 -0.09923 0.20024 -0.06640 39 15 O 1S 0.21686 0.06521 0.09309 0.03341 -0.02211 40 1PX -0.06814 -0.03975 -0.00639 0.03292 0.07159 41 1PY 0.32676 0.10119 0.19561 0.07786 -0.01502 42 1PZ -0.17914 -0.05919 -0.24596 -0.10756 0.07383 43 16 O 1S 0.08764 -0.20813 -0.04552 0.04953 -0.01148 44 1PX 0.09681 -0.15847 -0.06383 0.04615 0.03026 45 1PY 0.04158 0.01004 -0.03569 0.01396 0.00957 46 1PZ 0.12744 -0.39611 -0.09440 0.13614 -0.11111 47 17 C 1S 0.00176 -0.00136 -0.01581 -0.00570 -0.00234 48 1PX 0.05954 0.03628 0.00940 -0.03161 -0.03984 49 1PY -0.32816 -0.09317 -0.13265 -0.05244 0.01423 50 1PZ 0.28022 0.05904 0.11501 0.05065 -0.05428 51 18 H 1S 0.24141 0.05125 0.11241 0.06280 -0.01084 52 19 H 1S -0.22492 -0.05454 -0.09973 -0.03607 0.05129 53 20 H 1S 0.13389 0.05022 0.03941 -0.01024 -0.04315 54 21 C 1S -0.00344 0.00277 0.01321 -0.01213 0.00360 55 1PX -0.09216 0.13236 0.05990 -0.03517 -0.01404 56 1PY -0.02338 -0.03033 0.05760 -0.04590 -0.00532 57 1PZ -0.11929 0.41170 0.01906 -0.05753 0.04923 58 22 H 1S 0.05809 -0.12217 -0.01558 0.00701 0.00762 59 23 H 1S 0.07069 -0.24937 -0.01762 0.04571 -0.04077 60 24 H 1S -0.05573 0.24995 -0.01408 -0.01370 0.03342 31 32 33 34 35 O O O O V Eigenvalues -- -0.41812 -0.41750 -0.40781 -0.39963 0.01472 1 1 C 1S -0.00977 -0.00507 -0.03231 -0.04724 -0.06864 2 1PX 0.02778 -0.00583 -0.13709 0.02002 0.20794 3 1PY 0.02545 -0.00577 0.16032 0.28390 -0.00929 4 1PZ -0.01785 -0.02267 -0.02791 0.05064 -0.00316 5 2 C 1S -0.01100 0.00380 -0.04996 0.03406 0.10222 6 1PX -0.01035 -0.00072 0.22489 -0.06808 0.16689 7 1PY 0.03757 -0.00700 0.08068 -0.20333 -0.11278 8 1PZ 0.05466 0.02910 0.14759 -0.07988 0.06512 9 3 C 1S -0.00430 0.00183 -0.03370 -0.01715 0.01317 10 1PX 0.00287 0.01830 -0.09832 -0.00414 0.01864 11 1PY -0.00474 -0.02285 0.03140 0.12716 -0.01184 12 1PZ -0.02894 -0.04270 -0.02992 -0.01474 0.00702 13 4 C 1S 0.01008 -0.00876 -0.01227 0.01757 -0.06586 14 1PX -0.01549 -0.01674 0.09165 -0.02012 0.05376 15 1PY -0.02634 0.05077 -0.07620 -0.15956 0.07614 16 1PZ 0.01371 0.05650 0.00215 -0.00441 -0.07308 17 5 H 1S -0.00911 -0.02497 -0.04558 0.06650 -0.01513 18 6 H 1S 0.04342 0.01738 0.01755 -0.08806 0.05865 19 7 H 1S -0.01305 -0.02930 0.00756 0.09455 0.00524 20 8 H 1S 0.02096 0.03159 0.04618 -0.02281 0.00172 21 9 H 1S -0.01215 0.03342 0.00311 -0.09136 -0.00277 22 10 H 1S -0.00457 -0.05004 0.05057 0.06132 -0.01040 23 11 C 1S -0.00249 0.00923 -0.02464 -0.08300 0.00802 24 1PX -0.00503 0.02398 0.00870 0.02095 0.59034 25 1PY -0.00452 0.01822 -0.04353 -0.12967 0.09907 26 1PZ 0.00068 -0.00048 -0.00836 -0.01660 -0.03920 27 12 C 1S -0.01057 -0.00369 -0.04977 0.06341 0.00045 28 1PX 0.00668 0.00273 -0.06622 0.07142 0.33311 29 1PY -0.02456 -0.00939 -0.04865 0.05515 -0.29007 30 1PZ -0.01701 -0.00696 -0.03411 0.04507 -0.14100 31 13 O 1S -0.00052 0.00392 -0.00572 -0.02441 -0.00058 32 1PX 0.12867 -0.40378 -0.02095 -0.07405 -0.36913 33 1PY 0.05779 -0.06629 0.30659 0.43578 -0.06644 34 1PZ 0.02769 0.04583 0.32836 0.43425 0.02660 35 14 O 1S -0.00415 -0.00262 -0.01352 0.01854 0.00584 36 1PX -0.23515 -0.06270 0.40836 -0.27533 -0.19640 37 1PY 0.31481 0.06811 0.48930 -0.30876 0.18377 38 1PZ 0.13266 0.04105 -0.12579 0.06873 0.10943 39 15 O 1S 0.00033 -0.00196 -0.00537 0.00564 -0.01314 40 1PX -0.21344 0.72924 0.03555 0.02354 -0.20917 41 1PY -0.03956 0.11151 -0.05921 -0.06743 -0.02007 42 1PZ 0.02463 -0.01824 0.21097 0.31375 -0.00498 43 16 O 1S 0.00235 0.00013 -0.00116 -0.00883 0.00295 44 1PX 0.53011 0.16074 -0.05595 -0.01294 -0.11478 45 1PY -0.44342 -0.13963 0.21152 -0.11938 0.09561 46 1PZ -0.25298 -0.06944 -0.27456 0.19910 0.04775 47 17 C 1S 0.00156 0.00158 0.00944 0.00695 0.00753 48 1PX 0.08287 -0.28976 -0.01662 -0.00760 -0.00293 49 1PY 0.01146 -0.04239 -0.01077 -0.03805 0.02473 50 1PZ -0.00519 0.00515 -0.05163 -0.08839 0.01017 51 18 H 1S -0.05747 0.19081 -0.02144 -0.03723 -0.02640 52 19 H 1S -0.01408 0.06066 0.04783 0.07347 -0.01046 53 20 H 1S 0.07240 -0.25193 -0.01962 -0.01550 0.03666 54 21 C 1S 0.00087 -0.00054 0.01061 -0.00260 -0.00128 55 1PX -0.21588 -0.06577 -0.00207 0.03076 -0.00499 56 1PY 0.17658 0.05766 -0.09600 0.06420 -0.00561 57 1PZ 0.08890 0.02603 0.04698 -0.03526 -0.00202 58 22 H 1S 0.25104 0.07778 -0.04781 0.01126 -0.02744 59 23 H 1S -0.19573 -0.05932 -0.02127 0.02747 0.02080 60 24 H 1S -0.05232 -0.01880 0.08663 -0.05810 0.00544 36 37 38 39 40 V V V V V Eigenvalues -- 0.02452 0.04020 0.04438 0.09053 0.10039 1 1 C 1S 0.07192 -0.11980 -0.09130 0.15211 -0.09308 2 1PX -0.05691 -0.01417 -0.05161 -0.19943 0.59026 3 1PY 0.00681 0.22669 0.27069 0.20130 0.10768 4 1PZ -0.04195 0.05905 0.03223 -0.09381 -0.06674 5 2 C 1S 0.04869 -0.14373 0.10964 -0.09337 0.18260 6 1PX 0.02952 0.18087 -0.12992 0.11529 0.47141 7 1PY -0.03867 0.12525 -0.05682 0.57385 -0.12736 8 1PZ -0.01886 0.15438 -0.13450 -0.15358 0.12580 9 3 C 1S -0.01424 0.02657 -0.06623 -0.16848 0.01571 10 1PX 0.01146 -0.06327 0.05231 0.24147 0.12271 11 1PY 0.01996 -0.03798 0.07912 0.25103 0.00806 12 1PZ -0.01804 0.04466 -0.07518 -0.23762 -0.02156 13 4 C 1S -0.03583 -0.03063 -0.01917 -0.06748 -0.17089 14 1PX 0.02522 0.01487 -0.01225 0.08435 0.20733 15 1PY 0.06115 0.02672 0.04134 0.06665 0.16082 16 1PZ -0.05945 -0.00979 -0.01541 -0.07023 -0.17019 17 5 H 1S -0.03006 0.00900 0.07671 -0.03124 -0.04581 18 6 H 1S -0.08666 -0.05108 -0.00719 0.00541 0.02005 19 7 H 1S 0.00167 -0.03284 0.01571 -0.06477 -0.00322 20 8 H 1S -0.00452 0.03196 -0.01867 -0.00137 0.01548 21 9 H 1S 0.00956 -0.01270 -0.01508 -0.02770 -0.06143 22 10 H 1S -0.00428 0.03009 0.01662 -0.00520 -0.02959 23 11 C 1S -0.03474 0.25441 0.26364 0.03484 0.08225 24 1PX 0.47735 0.02202 -0.02883 0.03810 -0.24935 25 1PY 0.08392 0.07390 0.04033 0.12554 -0.00788 26 1PZ 0.00845 -0.18617 -0.25038 0.07799 0.04843 27 12 C 1S -0.03668 0.29172 -0.20322 0.29530 0.06198 28 1PX -0.43932 -0.07396 0.03063 0.23285 0.01114 29 1PY 0.41921 -0.04084 0.13241 0.14006 0.21264 30 1PZ 0.17725 0.25119 -0.17931 -0.07182 0.07013 31 13 O 1S -0.00115 0.01999 0.02775 0.00866 -0.01188 32 1PX -0.28823 -0.01778 0.00556 -0.02226 0.11982 33 1PY -0.04803 -0.01121 0.02591 -0.03136 -0.03032 34 1PZ -0.00426 0.08989 0.10280 -0.04055 0.01391 35 14 O 1S -0.00345 0.02496 -0.02355 -0.04188 0.01261 36 1PX 0.26233 0.06263 -0.03858 -0.16690 0.01682 37 1PY -0.25141 0.02719 -0.07177 -0.04028 -0.08406 38 1PZ -0.11352 -0.10012 0.04892 -0.13686 -0.00541 39 15 O 1S 0.02487 -0.14790 -0.18601 0.04602 0.02398 40 1PX -0.16935 -0.05535 -0.04784 0.00343 0.06979 41 1PY -0.05994 0.21016 0.27119 -0.09097 -0.05854 42 1PZ 0.03545 -0.17284 -0.20402 0.02849 -0.03229 43 16 O 1S 0.02666 -0.17894 0.15930 0.04443 0.04096 44 1PX 0.14494 0.15526 -0.11933 -0.05181 -0.02643 45 1PY -0.13672 -0.01951 -0.01001 -0.01337 -0.04817 46 1PZ -0.11416 0.29438 -0.26302 -0.01334 -0.07350 47 17 C 1S -0.01674 0.10793 0.13778 -0.03617 -0.03227 48 1PX 0.00465 -0.04280 -0.05422 0.01330 0.01960 49 1PY -0.04758 0.30291 0.38007 -0.10089 -0.08365 50 1PZ -0.01899 0.12162 0.15283 -0.03915 -0.03810 51 18 H 1S -0.02673 0.01888 0.02414 -0.00622 0.01412 52 19 H 1S -0.00175 -0.03108 -0.03570 0.00097 -0.00827 53 20 H 1S 0.03026 0.01018 0.00762 0.00029 -0.01565 54 21 C 1S -0.01745 0.12907 -0.11597 -0.03083 -0.03125 55 1PX -0.03480 0.27152 -0.23984 -0.05265 -0.06235 56 1PY -0.03792 0.26940 -0.23763 -0.04768 -0.06675 57 1PZ -0.01293 0.09038 -0.07951 -0.01311 -0.02391 58 22 H 1S 0.03845 0.01464 -0.00618 -0.00110 0.00634 59 23 H 1S -0.03351 0.01995 -0.01952 0.01261 -0.00930 60 24 H 1S -0.00252 -0.03834 0.03085 0.00117 -0.00162 41 42 43 44 45 V V V V V Eigenvalues -- 0.10437 0.10751 0.11527 0.12811 0.13186 1 1 C 1S -0.32439 -0.07548 0.06294 -0.06624 0.03086 2 1PX -0.14843 -0.03471 0.00270 0.03120 -0.02741 3 1PY 0.16441 -0.41413 -0.14250 0.11988 -0.15758 4 1PZ 0.34737 0.13884 -0.01437 0.10537 0.01396 5 2 C 1S -0.04193 0.03697 -0.25723 -0.00628 -0.17890 6 1PX 0.02947 0.20570 0.07085 0.03058 0.09360 7 1PY -0.07389 0.08942 -0.01544 -0.00753 0.07147 8 1PZ 0.15740 -0.01020 0.32504 0.07374 0.23242 9 3 C 1S 0.09116 0.13261 0.03957 -0.00356 -0.01125 10 1PX 0.03634 0.45862 -0.32910 -0.04476 -0.19473 11 1PY -0.10002 -0.07541 -0.10097 0.00218 -0.01001 12 1PZ 0.09308 -0.00270 0.16043 0.01490 0.05745 13 4 C 1S 0.10804 -0.06407 0.07441 0.02303 0.08450 14 1PX -0.01014 0.24359 -0.16894 -0.02935 -0.15211 15 1PY -0.27759 -0.39519 0.08450 0.01389 0.02023 16 1PZ 0.26899 0.29459 -0.04510 0.02015 0.00451 17 5 H 1S -0.14739 -0.00262 -0.02568 -0.13215 -0.00174 18 6 H 1S -0.08567 0.04812 -0.02680 -0.05242 -0.05443 19 7 H 1S 0.01156 0.02735 -0.02903 -0.01108 -0.03034 20 8 H 1S 0.05167 0.03770 0.03887 0.01264 0.01947 21 9 H 1S -0.05095 0.01500 0.04070 -0.02632 0.03246 22 10 H 1S 0.05764 -0.03759 0.02515 0.02946 0.01831 23 11 C 1S 0.37919 -0.19269 -0.15632 -0.24762 0.03426 24 1PX 0.03746 0.04334 0.00811 -0.06394 0.03892 25 1PY 0.18133 -0.18853 -0.04531 0.37120 -0.17930 26 1PZ 0.24263 -0.11987 -0.04468 0.39784 -0.16522 27 12 C 1S 0.06196 0.08911 0.38671 -0.10237 -0.13503 28 1PX 0.05922 0.03116 0.05144 0.12935 0.38639 29 1PY 0.07062 0.10918 0.07121 0.14863 0.46304 30 1PZ -0.00529 0.01344 -0.01070 -0.01501 -0.08833 31 13 O 1S -0.07101 0.00464 0.02193 0.04456 -0.01538 32 1PX 0.02848 -0.02443 -0.01778 -0.00374 -0.00609 33 1PY -0.27348 0.09915 0.08163 -0.00764 0.02532 34 1PZ 0.09137 0.00984 -0.04322 -0.24094 0.08600 35 14 O 1S -0.00412 -0.00657 -0.05712 0.02540 0.03548 36 1PX -0.03156 -0.02087 -0.11014 -0.01070 -0.08747 37 1PY -0.02549 -0.03710 -0.01728 -0.05541 -0.16453 38 1PZ -0.01709 -0.03831 -0.20446 0.08547 0.13791 39 15 O 1S 0.07782 -0.06361 -0.02318 0.04798 -0.02866 40 1PX 0.00768 -0.03060 -0.01073 -0.02008 -0.00031 41 1PY -0.16466 0.16100 0.08490 0.24390 -0.05240 42 1PZ -0.04808 0.02721 0.05759 0.41874 -0.13592 43 16 O 1S 0.04036 0.01932 0.06928 0.01928 0.07083 44 1PX -0.07645 -0.01303 -0.24107 0.07408 0.16653 45 1PY -0.06061 -0.02281 -0.27241 0.12317 0.29564 46 1PZ -0.05022 -0.02318 -0.01377 -0.07450 -0.20108 47 17 C 1S -0.08263 0.06883 0.04057 0.11511 -0.02585 48 1PX 0.02844 -0.02787 -0.01535 -0.04349 0.00920 49 1PY -0.19792 0.18286 0.10084 0.30756 -0.07176 50 1PZ -0.08763 0.07924 0.04977 0.19229 -0.05180 51 18 H 1S 0.00756 -0.00388 -0.00779 -0.04337 0.01322 52 19 H 1S -0.01788 0.01766 0.02138 0.15669 -0.05080 53 20 H 1S 0.00601 0.00409 -0.00020 0.00351 -0.00060 54 21 C 1S -0.04508 -0.01502 -0.13845 0.03730 0.07433 55 1PX -0.09393 -0.02640 -0.27755 0.07523 0.16259 56 1PY -0.09333 -0.02788 -0.28306 0.08280 0.18512 57 1PZ -0.02936 -0.00863 -0.06678 0.00467 0.00049 58 22 H 1S -0.00386 0.00377 -0.00428 -0.00049 0.00134 59 23 H 1S -0.00105 -0.00056 0.01993 -0.01697 -0.03996 60 24 H 1S -0.01018 -0.00152 -0.07670 0.05173 0.13637 46 47 48 49 50 V V V V V Eigenvalues -- 0.15992 0.16512 0.17450 0.17981 0.18888 1 1 C 1S 0.13558 0.03143 0.17746 -0.28271 0.27044 2 1PX -0.07890 0.01855 -0.05670 -0.11075 0.00329 3 1PY 0.23066 -0.09987 0.06637 0.02304 0.07256 4 1PZ -0.10991 0.06464 -0.27090 -0.18616 0.23671 5 2 C 1S -0.16214 0.16956 -0.15320 -0.21950 -0.32134 6 1PX -0.27109 0.01573 -0.15276 0.17293 0.08014 7 1PY -0.00032 0.23779 0.01849 -0.03660 -0.11391 8 1PZ 0.20885 0.09096 0.07797 -0.10824 -0.27659 9 3 C 1S 0.25988 -0.06989 0.12964 -0.01739 0.04342 10 1PX 0.17579 -0.02444 0.07494 -0.06324 -0.03387 11 1PY -0.25176 0.18666 -0.15762 -0.15363 -0.07824 12 1PZ 0.24042 -0.06718 0.10410 -0.16502 -0.01201 13 4 C 1S -0.22158 0.07326 -0.15276 0.01301 -0.03008 14 1PX 0.37065 -0.11271 0.20700 -0.07954 0.06064 15 1PY -0.00228 0.02877 0.01108 -0.21646 0.14743 16 1PZ -0.04327 0.04223 -0.13742 -0.15236 0.09521 17 5 H 1S -0.00583 -0.07072 0.10450 0.39505 -0.41641 18 6 H 1S -0.16420 -0.31481 -0.01421 0.30943 0.49892 19 7 H 1S -0.01399 -0.12347 0.02827 0.21526 0.03629 20 8 H 1S 0.07462 0.03695 0.00225 -0.20914 -0.07250 21 9 H 1S -0.05408 -0.02266 0.04698 0.25794 -0.14712 22 10 H 1S -0.02250 0.04734 -0.08897 -0.22680 0.15647 23 11 C 1S -0.08835 -0.01343 0.16691 -0.00438 0.00762 24 1PX -0.05200 0.01273 0.09187 -0.01221 0.01789 25 1PY 0.27543 -0.08410 -0.40132 0.18143 -0.06832 26 1PZ -0.23783 -0.01131 0.40185 0.00672 -0.02804 27 12 C 1S -0.06980 -0.16327 -0.02253 -0.04202 -0.06088 28 1PX 0.12937 0.19096 0.07971 0.11971 0.07892 29 1PY 0.01372 -0.11096 0.01449 0.05884 0.02981 30 1PZ 0.09825 0.54789 0.05806 0.25115 0.16805 31 13 O 1S 0.13417 -0.01657 -0.20697 0.04100 -0.01019 32 1PX -0.04500 0.00332 0.06407 -0.01467 -0.00038 33 1PY 0.18863 -0.00483 -0.28773 0.02019 0.00273 34 1PZ -0.17234 0.03170 0.26147 -0.07882 0.03113 35 14 O 1S 0.05562 0.21403 0.02973 0.09372 0.06532 36 1PX 0.01726 0.16783 0.00520 0.05927 0.04059 37 1PY -0.01185 0.00088 -0.00891 -0.03430 -0.02527 38 1PZ 0.11781 0.37957 0.05749 0.15173 0.11250 39 15 O 1S -0.00750 -0.00840 0.02740 0.01468 -0.01073 40 1PX 0.01868 -0.00544 -0.02450 0.00896 -0.00282 41 1PY -0.12486 0.02445 0.15366 -0.04783 0.01861 42 1PZ -0.05414 -0.00769 0.07504 0.01635 -0.01190 43 16 O 1S 0.00941 -0.03098 0.00458 -0.00353 -0.00578 44 1PX -0.03752 -0.14360 -0.02101 -0.05290 -0.03200 45 1PY -0.00827 -0.14497 -0.00675 -0.05161 -0.01304 46 1PZ -0.03724 -0.00844 -0.01928 -0.03104 -0.02562 47 17 C 1S -0.00323 0.00364 -0.03347 0.00781 -0.00061 48 1PX 0.00623 -0.00340 0.00654 0.00069 -0.03706 49 1PY -0.10005 0.01805 0.10361 -0.03608 0.02471 50 1PZ -0.07380 0.00733 0.14548 -0.01747 -0.03605 51 18 H 1S -0.00529 0.00149 -0.00295 -0.01437 0.01185 52 19 H 1S -0.07663 0.00249 0.17835 -0.01829 -0.04677 53 20 H 1S -0.01246 0.00283 0.01468 -0.00894 0.04491 54 21 C 1S 0.00176 0.00882 0.00160 0.02008 0.03090 55 1PX -0.02933 -0.10890 -0.01774 -0.02955 0.06443 56 1PY -0.02602 -0.14500 -0.01411 -0.08283 -0.14409 57 1PZ -0.00980 0.02500 -0.00189 0.02519 0.06521 58 22 H 1S -0.01391 -0.02478 -0.00908 0.00598 0.11030 59 23 H 1S -0.00852 0.00609 -0.00166 -0.00839 -0.03151 60 24 H 1S -0.00943 -0.14530 -0.00880 -0.09325 -0.16765 51 52 53 54 55 V V V V V Eigenvalues -- 0.19049 0.19083 0.19162 0.19342 0.19365 1 1 C 1S 0.05246 -0.07757 -0.19460 0.06443 -0.00680 2 1PX 0.00948 -0.01833 -0.08409 0.02369 0.01825 3 1PY 0.01453 -0.02205 -0.05134 0.02352 -0.00081 4 1PZ 0.06823 -0.08047 -0.22127 0.12106 0.01398 5 2 C 1S -0.00491 0.03232 -0.12392 0.00008 0.07104 6 1PX -0.00608 -0.00519 0.08547 0.00402 -0.03415 7 1PY 0.00650 0.00218 -0.09429 0.01456 0.00890 8 1PZ -0.00407 0.02515 -0.11775 -0.01103 0.06327 9 3 C 1S -0.00534 0.00219 0.03754 -0.01394 -0.01473 10 1PX -0.00611 0.00927 0.00607 -0.01153 0.00676 11 1PY -0.04636 0.06665 0.22505 -0.06899 -0.02294 12 1PZ -0.04530 0.05972 0.23417 -0.08438 -0.01512 13 4 C 1S -0.00110 0.01350 0.03991 -0.00698 -0.00020 14 1PX -0.00743 0.00578 0.06039 -0.02764 -0.01226 15 1PY -0.02640 0.01907 0.18323 -0.03405 -0.03080 16 1PZ -0.03952 0.04223 0.25700 -0.03951 -0.03113 17 5 H 1S -0.09963 0.13175 0.34744 -0.14889 -0.00670 18 6 H 1S 0.00268 -0.04401 0.22783 0.00500 -0.10636 19 7 H 1S 0.06201 -0.08236 -0.31663 0.09983 0.03941 20 8 H 1S -0.05209 0.07366 0.24859 -0.08860 -0.00824 21 9 H 1S 0.04204 -0.04714 -0.30477 0.06280 0.04041 22 10 H 1S -0.03844 0.03118 0.24564 -0.03211 -0.03625 23 11 C 1S -0.00620 -0.00078 -0.00147 0.02980 0.00882 24 1PX 0.02614 0.00413 0.01180 -0.01380 -0.01006 25 1PY 0.00695 0.02024 0.05223 0.01529 0.00999 26 1PZ -0.02223 0.00128 0.00489 -0.15107 -0.04649 27 12 C 1S -0.00366 0.01041 -0.02613 0.01034 -0.02202 28 1PX 0.00044 0.00511 0.01290 -0.00269 -0.00522 29 1PY 0.00318 -0.01913 0.03584 -0.02545 0.05944 30 1PZ 0.00654 -0.03709 0.06095 0.04012 -0.14413 31 13 O 1S 0.00508 0.00364 0.00927 0.03177 0.01113 32 1PX -0.00865 -0.00315 -0.00957 -0.01153 -0.00263 33 1PY 0.01472 0.00133 0.00107 0.05355 0.01739 34 1PZ 0.00035 -0.00727 -0.01959 -0.00212 -0.00330 35 14 O 1S 0.00234 -0.01046 0.02064 0.01055 -0.03987 36 1PX 0.00307 -0.01515 0.01609 0.01216 -0.04015 37 1PY 0.00020 0.00199 -0.01823 0.00734 -0.01164 38 1PZ 0.00395 -0.01614 0.03804 0.00977 -0.04610 39 15 O 1S -0.00290 0.00333 0.00839 -0.01022 -0.00262 40 1PX -0.07265 -0.01502 -0.00952 0.00758 0.00677 41 1PY -0.01127 -0.01228 -0.03389 -0.04591 -0.01736 42 1PZ 0.00018 -0.00484 -0.01469 -0.13844 -0.04390 43 16 O 1S -0.00071 0.00086 0.00061 -0.00261 0.00606 44 1PX 0.00972 -0.04756 0.00729 -0.01708 0.06545 45 1PY -0.00621 0.04750 -0.01803 -0.03430 0.10824 46 1PZ -0.00726 0.02731 -0.02250 0.02629 -0.07114 47 17 C 1S 0.00809 0.00865 -0.00714 0.00570 -0.01251 48 1PX 0.61933 0.14378 0.09607 0.04291 -0.00823 49 1PY 0.09983 -0.01493 -0.07813 -0.27867 -0.09109 50 1PZ -0.03468 0.05124 0.14703 0.51159 0.16866 51 18 H 1S 0.44115 0.04539 -0.06246 -0.40872 -0.13983 52 19 H 1S 0.11442 0.08074 0.17083 0.48996 0.16452 53 20 H 1S -0.57085 -0.15238 -0.12157 -0.16783 -0.02453 54 21 C 1S -0.00611 -0.00954 0.01385 0.01615 -0.01349 55 1PX -0.07547 0.44388 -0.11965 -0.04299 0.09695 56 1PY 0.06126 -0.37039 0.07245 0.06251 -0.16542 57 1PZ 0.05879 -0.19610 0.07466 -0.18038 0.57222 58 22 H 1S -0.08748 0.55634 -0.14204 -0.08552 0.19686 59 23 H 1S 0.09792 -0.42637 0.11694 -0.13017 0.41629 60 24 H 1S 0.00342 -0.10810 -0.01191 0.15855 -0.50295 56 57 58 59 60 V V V V V Eigenvalues -- 0.20661 0.20753 0.20890 0.21687 0.21949 1 1 C 1S 0.01563 -0.01747 -0.05696 -0.01413 0.01271 2 1PX 0.00650 0.00355 -0.03212 0.04263 0.00584 3 1PY 0.00157 -0.00697 -0.06875 0.02305 0.00338 4 1PZ -0.00894 0.00212 -0.10718 -0.08510 0.03079 5 2 C 1S 0.01211 0.02810 0.05270 0.01264 -0.01351 6 1PX -0.01346 -0.00444 -0.00925 -0.01506 0.02135 7 1PY -0.00408 0.00242 0.08474 0.01658 0.03552 8 1PZ 0.00782 0.01958 0.09444 0.02568 -0.08787 9 3 C 1S 0.00155 -0.01948 -0.14869 -0.01755 -0.52357 10 1PX 0.00847 0.00036 -0.03395 0.08389 0.12238 11 1PY 0.01671 -0.01945 -0.35018 -0.09791 -0.15130 12 1PZ 0.02537 -0.01346 -0.26500 -0.05442 0.31978 13 4 C 1S -0.01377 0.01716 0.15389 -0.52689 0.01138 14 1PX -0.00182 0.00311 0.13672 -0.29799 -0.07279 15 1PY -0.01115 0.01016 0.29198 0.03734 -0.00867 16 1PZ -0.02129 0.01366 0.26857 0.21449 -0.09684 17 5 H 1S -0.00750 0.01260 0.13890 0.04858 -0.03191 18 6 H 1S -0.01498 -0.03250 -0.13048 -0.03426 0.04445 19 7 H 1S -0.02222 0.03455 0.47477 0.10186 0.37416 20 8 H 1S 0.02565 -0.00210 -0.19120 -0.04021 0.63560 21 9 H 1S 0.02560 -0.02527 -0.45935 0.38438 0.06399 22 10 H 1S -0.01123 0.00129 0.16435 0.62410 -0.06491 23 11 C 1S 0.01278 -0.00973 -0.01443 -0.00495 0.00030 24 1PX 0.00980 -0.00894 0.01094 -0.01059 -0.00029 25 1PY -0.04989 0.03376 -0.01943 0.00244 0.00169 26 1PZ 0.08016 -0.05635 0.01990 0.02546 -0.00534 27 12 C 1S 0.00740 0.01231 0.01882 0.00173 -0.02138 28 1PX -0.01386 -0.01749 0.01475 0.00092 0.00820 29 1PY 0.01726 0.02360 0.00134 0.00002 -0.01064 30 1PZ -0.07087 -0.08746 0.00546 -0.00315 0.04912 31 13 O 1S -0.02660 0.01840 -0.00731 -0.00326 0.00151 32 1PX 0.00882 -0.00582 -0.00090 0.00391 -0.00042 33 1PY -0.04909 0.03489 -0.00832 -0.00617 0.00250 34 1PZ 0.01847 -0.01249 0.00333 -0.00194 -0.00082 35 14 O 1S -0.02089 -0.02588 0.00148 -0.00078 0.01422 36 1PX -0.02297 -0.02923 -0.00317 -0.00128 0.00405 37 1PY -0.00958 -0.01254 0.00164 0.00100 -0.01087 38 1PZ -0.03176 -0.04045 -0.00259 -0.00149 0.03234 39 15 O 1S 0.01601 -0.01206 0.00283 0.00410 -0.00058 40 1PX -0.01101 0.00662 -0.00386 -0.00452 0.00183 41 1PY 0.07464 -0.05342 0.01153 -0.02645 -0.00239 42 1PZ 0.03691 -0.02441 0.01332 0.01255 -0.00198 43 16 O 1S 0.01191 0.01600 -0.00024 0.00033 -0.00441 44 1PX 0.04536 0.05576 -0.00451 0.00086 -0.00555 45 1PY 0.04639 0.05876 -0.00317 0.00149 -0.00822 46 1PZ 0.00804 0.01375 0.00301 0.00035 0.00171 47 17 C 1S 0.49632 -0.36967 0.04891 -0.01057 -0.00316 48 1PX 0.01615 -0.00499 0.00172 0.00874 -0.00092 49 1PY -0.12390 0.10170 -0.00462 -0.01145 -0.00131 50 1PZ -0.06782 0.03840 -0.01251 -0.01300 0.00020 51 18 H 1S -0.33381 0.26693 -0.02619 0.01069 0.00067 52 19 H 1S -0.35498 0.25514 -0.03936 -0.00260 0.00156 53 20 H 1S -0.33626 0.24641 -0.03100 -0.00282 0.00245 54 21 C 1S 0.37200 0.49616 -0.01214 0.00231 -0.00859 55 1PX -0.07330 -0.09237 0.00248 0.00048 -0.00148 56 1PY -0.07816 -0.10760 0.00204 -0.00014 0.00075 57 1PZ 0.00164 -0.02306 -0.00408 0.00034 -0.00429 58 22 H 1S -0.25264 -0.33078 0.00839 -0.00091 0.00326 59 23 H 1S -0.23668 -0.34331 0.00475 -0.00131 0.00235 60 24 H 1S -0.27642 -0.35400 0.01092 -0.00162 0.00756 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11297 2 1PX 0.03231 1.00825 3 1PY 0.00642 0.03194 0.96493 4 1PZ 0.05538 0.00910 0.01316 1.10794 5 2 C 1S 0.17892 -0.41623 0.10334 -0.06747 1.11126 6 1PX 0.34202 -0.56589 0.18276 -0.09575 -0.03336 7 1PY -0.23634 0.38076 -0.04925 0.09342 0.03619 8 1PZ 0.12263 -0.19575 0.08603 0.00855 0.03443 9 3 C 1S -0.00644 -0.00323 0.00895 0.00090 0.17998 10 1PX -0.00399 -0.00061 0.00466 0.00180 -0.26157 11 1PY 0.00261 0.00461 -0.01049 0.00343 -0.26286 12 1PZ -0.00300 -0.00560 0.01533 0.00380 0.25090 13 4 C 1S 0.17822 0.23608 0.23282 -0.25428 -0.00655 14 1PX -0.13194 -0.10770 -0.14712 0.15859 0.00616 15 1PY -0.31553 -0.29160 -0.24975 0.35277 -0.00370 16 1PZ 0.28596 0.28465 0.31544 -0.26881 0.00202 17 5 H 1S 0.53062 0.19843 0.13263 0.78299 -0.00473 18 6 H 1S -0.00318 0.00454 0.01063 -0.00437 0.53046 19 7 H 1S 0.02838 -0.01192 0.01579 -0.02325 -0.01027 20 8 H 1S 0.02583 -0.00483 0.01976 -0.01612 0.00545 21 9 H 1S -0.00979 -0.01476 -0.00013 0.00813 0.03003 22 10 H 1S 0.00518 -0.00959 -0.01565 0.00964 0.02423 23 11 C 1S 0.27427 0.06326 -0.53616 -0.13917 -0.00142 24 1PX -0.05808 0.13937 0.11734 0.02186 -0.02228 25 1PY 0.37610 0.09092 -0.56354 -0.15888 -0.00112 26 1PZ 0.05967 0.00896 -0.09530 0.08045 -0.00179 27 12 C 1S -0.00094 0.03010 0.00518 0.00910 0.27308 28 1PX 0.01495 -0.02306 -0.00097 -0.00513 0.26359 29 1PY -0.01361 0.05484 -0.00153 0.01371 0.21927 30 1PZ -0.00108 0.02150 -0.00013 0.00434 0.17295 31 13 O 1S 0.03084 0.00368 -0.04628 -0.03169 0.00408 32 1PX 0.01237 -0.02738 -0.03750 -0.00642 0.03756 33 1PY -0.11638 -0.02617 0.16065 0.02462 0.01870 34 1PZ -0.03022 -0.00268 0.01644 0.00487 -0.00703 35 14 O 1S 0.00514 -0.00816 0.00069 -0.00178 0.03420 36 1PX -0.01345 0.02185 0.00131 0.00483 -0.06968 37 1PY 0.02729 -0.05702 0.01186 -0.01002 -0.07492 38 1PZ 0.02576 -0.05769 0.00943 -0.01116 -0.04047 39 15 O 1S -0.02055 -0.00336 0.03864 0.03061 -0.00153 40 1PX -0.00411 -0.01715 0.00026 0.00668 0.02593 41 1PY -0.00628 -0.00256 -0.01386 -0.02827 0.00217 42 1PZ -0.05471 -0.00768 0.11523 0.05540 -0.00085 43 16 O 1S -0.00450 0.00037 -0.00167 0.00083 -0.02541 44 1PX -0.02027 0.03101 -0.00519 0.00812 -0.01077 45 1PY 0.00999 -0.02776 0.00317 -0.00377 -0.04471 46 1PZ 0.01024 -0.00883 0.00195 -0.00239 0.04177 47 17 C 1S 0.01898 0.00403 -0.03562 -0.01886 0.00080 48 1PX -0.00628 -0.00369 0.01241 0.00685 -0.00276 49 1PY 0.05256 0.01055 -0.09727 -0.04680 0.00178 50 1PZ 0.02789 0.00531 -0.05082 -0.02154 0.00132 51 18 H 1S 0.00453 -0.00011 -0.01113 -0.00362 0.00253 52 19 H 1S -0.01092 -0.00195 0.02183 0.00951 0.00056 53 20 H 1S 0.00088 0.00147 -0.00106 -0.00018 -0.00373 54 21 C 1S 0.00184 -0.00014 0.00078 0.00010 0.02006 55 1PX 0.00594 -0.00209 0.00196 -0.00075 0.04261 56 1PY 0.00351 0.00249 0.00070 0.00003 0.04694 57 1PZ -0.00008 0.00177 0.00013 0.00038 0.00820 58 22 H 1S -0.00358 0.00642 -0.00095 0.00131 0.00115 59 23 H 1S 0.00246 -0.00385 0.00047 -0.00075 0.00420 60 24 H 1S -0.00083 -0.00151 -0.00029 0.00024 -0.01257 6 7 8 9 10 6 1PX 0.97070 7 1PY -0.02947 1.02663 8 1PZ -0.04640 0.01994 1.08302 9 3 C 1S 0.12380 0.28570 -0.27778 1.09620 10 1PX -0.10406 -0.28628 0.29406 -0.01245 0.98740 11 1PY -0.14234 -0.26506 0.32527 0.05589 -0.00990 12 1PZ 0.16269 0.34381 -0.25153 -0.05361 0.03983 13 4 C 1S 0.00993 0.00262 0.00477 0.18061 0.41016 14 1PX -0.01710 -0.00550 -0.00603 -0.35600 -0.58387 15 1PY -0.00672 0.00372 0.00320 0.21599 0.36630 16 1PZ 0.01135 0.00221 0.00666 -0.12784 -0.20924 17 5 H 1S 0.00362 0.01256 -0.00463 0.02275 0.00708 18 6 H 1S -0.33871 0.35375 0.65418 0.00023 0.00845 19 7 H 1S 0.00679 -0.00791 0.01390 0.52793 -0.07566 20 8 H 1S -0.00897 -0.01575 0.00815 0.52244 -0.22646 21 9 H 1S 0.02723 -0.00138 -0.01389 -0.00192 -0.01692 22 10 H 1S 0.02199 0.00798 -0.00832 -0.00013 -0.00734 23 11 C 1S -0.01777 0.02646 -0.00209 0.01923 0.01101 24 1PX -0.04026 0.04034 -0.00914 -0.00092 -0.00491 25 1PY -0.02354 0.02346 -0.00601 0.01860 0.00964 26 1PZ -0.00451 0.00633 -0.00124 0.00605 0.00418 27 12 C 1S -0.35715 -0.34420 -0.25438 -0.00686 0.02492 28 1PX -0.18719 -0.31726 -0.23903 -0.00146 0.00418 29 1PY -0.27710 -0.11476 -0.17265 0.00547 -0.00441 30 1PZ -0.22235 -0.18970 -0.04300 -0.01169 0.03421 31 13 O 1S 0.00442 -0.00504 0.00107 0.00041 -0.00014 32 1PX 0.05445 -0.04183 0.01539 0.00063 0.00839 33 1PY 0.03751 -0.02988 0.01353 -0.00772 -0.00502 34 1PZ -0.01165 0.01210 -0.00333 -0.00008 -0.00038 35 14 O 1S -0.03446 -0.04056 -0.00900 -0.00832 0.00805 36 1PX 0.05490 0.09702 0.08315 -0.02269 0.01563 37 1PY 0.07614 0.04550 0.03120 -0.02262 0.00820 38 1PZ 0.05691 0.04186 0.03770 -0.00693 0.00012 39 15 O 1S 0.00237 -0.00168 0.00081 -0.00088 0.00136 40 1PX 0.03640 -0.02904 0.01142 0.00142 0.00703 41 1PY 0.00499 -0.00208 0.00062 -0.00051 0.00176 42 1PZ 0.00840 -0.00437 0.00246 -0.00272 -0.00098 43 16 O 1S 0.03073 0.03336 0.00369 0.01467 -0.02300 44 1PX -0.00616 0.00639 0.03169 0.00915 -0.00489 45 1PY 0.04903 0.02328 0.02125 0.01758 -0.02423 46 1PZ -0.06667 -0.08900 -0.02792 -0.01818 0.03169 47 17 C 1S -0.00079 0.00111 -0.00040 0.00099 -0.00013 48 1PX -0.00294 0.00170 -0.00100 -0.00035 -0.00020 49 1PY -0.00437 0.00378 -0.00183 0.00305 -0.00056 50 1PZ -0.00186 0.00111 -0.00094 0.00173 -0.00018 51 18 H 1S 0.00309 -0.00251 0.00089 0.00045 0.00100 52 19 H 1S 0.00267 -0.00165 0.00066 -0.00062 0.00017 53 20 H 1S -0.00532 0.00429 -0.00148 -0.00015 -0.00080 54 21 C 1S -0.02622 -0.02806 -0.00928 -0.00444 0.00860 55 1PX -0.05477 -0.05392 -0.02296 -0.01084 0.01961 56 1PY -0.05625 -0.05806 -0.02559 -0.01143 0.02073 57 1PZ -0.01142 -0.01381 -0.00218 -0.00095 0.00385 58 22 H 1S -0.00259 0.00022 0.00147 0.00095 -0.00048 59 23 H 1S -0.00599 -0.00875 -0.00630 -0.00075 0.00100 60 24 H 1S 0.01534 0.01411 0.00826 0.00550 -0.00788 11 12 13 14 15 11 1PY 1.06322 12 1PZ 0.08314 1.10504 13 4 C 1S -0.13367 0.05359 1.09545 14 1PX 0.21687 -0.08742 0.06693 1.02727 15 1PY -0.07439 0.06606 0.02031 0.00038 1.04707 16 1PZ 0.08687 0.02115 -0.03353 0.01023 0.10197 17 5 H 1S -0.02223 0.01198 0.00050 0.00166 0.00390 18 6 H 1S 0.00040 -0.01570 0.02373 -0.02575 -0.00702 19 7 H 1S 0.79003 0.24892 -0.00242 0.01254 -0.01539 20 8 H 1S -0.11040 -0.79120 -0.00071 0.00673 -0.00180 21 9 H 1S -0.00185 -0.00876 0.52811 0.52482 0.52000 22 10 H 1S 0.00532 0.00707 0.52296 0.34266 -0.38101 23 11 C 1S -0.01673 0.01852 -0.00585 -0.00072 0.03130 24 1PX -0.00112 -0.00012 0.01417 -0.01354 -0.04148 25 1PY -0.01520 0.01673 0.00042 -0.00512 0.01461 26 1PZ -0.00548 0.00515 -0.01048 0.00229 0.02775 27 12 C 1S 0.02220 0.00502 0.01832 -0.02525 0.00021 28 1PX 0.00581 0.01015 0.00716 -0.00657 0.00188 29 1PY -0.00818 0.01163 0.01290 -0.01685 -0.00089 30 1PZ 0.02984 -0.00457 0.01317 -0.01850 -0.00014 31 13 O 1S -0.00006 0.00026 0.00646 -0.00343 -0.01048 32 1PX 0.00153 -0.00157 -0.03261 0.02160 0.05095 33 1PY 0.00722 -0.00727 0.01939 -0.00751 -0.03563 34 1PZ -0.00025 0.00029 -0.00115 0.00330 0.00740 35 14 O 1S 0.00728 0.00155 0.00254 -0.00358 0.00101 36 1PX 0.01137 -0.00123 -0.00093 -0.00252 0.00222 37 1PY 0.01488 -0.00397 -0.00165 0.00161 0.00520 38 1PZ 0.00424 -0.00624 -0.00282 0.00433 0.00228 39 15 O 1S 0.00033 -0.00016 -0.01196 -0.00292 0.00885 40 1PX 0.00169 -0.00185 -0.02545 0.00837 0.02809 41 1PY -0.00108 0.00098 -0.00947 -0.00249 -0.00101 42 1PZ 0.00299 -0.00355 -0.00543 0.00424 0.00319 43 16 O 1S -0.02244 0.01629 -0.00193 0.00434 -0.00206 44 1PX -0.00689 0.00704 0.00307 -0.00361 -0.00410 45 1PY -0.02218 0.01768 -0.00420 0.00646 0.00047 46 1PZ 0.03145 -0.02185 0.00513 -0.00833 0.00169 47 17 C 1S -0.00099 0.00093 0.00371 0.00032 -0.00437 48 1PX 0.00020 -0.00028 -0.00050 -0.00182 0.00027 49 1PY -0.00276 0.00248 0.01244 0.00216 -0.01135 50 1PZ -0.00151 0.00120 0.00648 0.00086 -0.00593 51 18 H 1S -0.00031 0.00032 -0.00298 0.00036 0.00357 52 19 H 1S 0.00052 -0.00066 -0.00319 0.00064 0.00246 53 20 H 1S -0.00023 0.00040 0.00229 -0.00164 -0.00346 54 21 C 1S 0.00830 -0.00490 0.00160 -0.00298 0.00089 55 1PX 0.01914 -0.01337 0.00311 -0.00594 0.00208 56 1PY 0.01990 -0.01408 0.00310 -0.00593 0.00208 57 1PZ 0.00360 -0.00217 0.00064 -0.00136 0.00030 58 22 H 1S -0.00106 0.00097 0.00053 -0.00065 -0.00069 59 23 H 1S 0.00142 -0.00071 0.00032 -0.00038 0.00021 60 24 H 1S -0.00755 0.00533 -0.00108 0.00194 -0.00053 16 17 18 19 20 16 1PZ 1.08081 17 5 H 1S -0.01756 0.82290 18 6 H 1S 0.00456 -0.01522 0.82460 19 7 H 1S -0.00113 -0.00504 -0.01698 0.85583 20 8 H 1S 0.01026 0.00371 0.04587 0.01921 0.83121 21 9 H 1S 0.38244 -0.01681 -0.00514 -0.01921 0.04576 22 10 H 1S -0.65479 0.04652 0.00389 0.04654 -0.01974 23 11 C 1S -0.00131 -0.01383 0.03225 -0.00232 -0.00545 24 1PX 0.02609 0.02160 0.00310 -0.00199 0.00065 25 1PY 0.00763 -0.00166 0.03375 -0.00036 -0.00475 26 1PZ -0.00583 0.04706 0.00089 -0.00218 -0.00182 27 12 C 1S 0.00916 0.03273 -0.01146 0.03407 -0.02010 28 1PX 0.00219 0.02014 -0.05251 0.02779 -0.01375 29 1PY 0.00596 0.02339 0.03288 0.01227 -0.00664 30 1PZ 0.00555 0.01483 0.03700 0.01828 -0.02161 31 13 O 1S 0.00706 -0.00690 0.00305 0.00131 0.00036 32 1PX -0.04135 -0.01286 -0.00550 0.00103 -0.00090 33 1PY 0.02024 -0.02380 -0.01361 0.00322 0.00471 34 1PZ -0.00789 -0.00596 -0.00017 -0.00157 -0.00133 35 14 O 1S 0.00016 0.00178 0.01279 0.00554 0.00084 36 1PX -0.00098 -0.00449 0.06863 -0.00262 0.02000 37 1PY -0.00485 -0.01201 -0.03588 -0.00039 0.01835 38 1PZ -0.00357 -0.00971 0.01066 -0.00291 -0.00239 39 15 O 1S 0.00481 0.03279 -0.00183 -0.00049 0.00128 40 1PX -0.01153 -0.01045 -0.00977 -0.00043 -0.00002 41 1PY -0.00484 -0.00421 0.00252 0.00047 0.00109 42 1PZ -0.00634 0.05993 -0.00793 -0.00078 0.00081 43 16 O 1S 0.00058 -0.00131 -0.00081 -0.00626 0.00490 44 1PX 0.00435 0.00433 0.02771 -0.00197 0.00256 45 1PY -0.00233 -0.00693 -0.02088 -0.00619 0.00804 46 1PZ 0.00089 0.00452 -0.00704 0.01294 -0.01176 47 17 C 1S -0.00260 -0.01003 0.00202 0.00013 -0.00042 48 1PX 0.00374 0.00511 -0.00046 -0.00020 0.00023 49 1PY -0.00766 -0.03038 0.00535 0.00035 -0.00159 50 1PZ -0.00328 -0.01629 0.00268 0.00030 -0.00082 51 18 H 1S -0.00063 -0.00285 0.00019 0.00002 0.00002 52 19 H 1S -0.00148 0.01022 -0.00159 -0.00017 0.00049 53 20 H 1S 0.00249 0.00289 0.00143 0.00002 0.00001 54 21 C 1S 0.00004 0.00201 0.00245 0.00392 -0.00119 55 1PX -0.00024 0.00403 0.00203 0.00811 -0.00384 56 1PY -0.00014 0.00485 0.00590 0.00874 -0.00427 57 1PZ 0.00007 0.00095 0.00159 0.00177 -0.00070 58 22 H 1S 0.00074 0.00095 0.00536 -0.00014 0.00013 59 23 H 1S -0.00003 0.00025 -0.00376 0.00112 -0.00063 60 24 H 1S -0.00008 -0.00138 -0.00168 -0.00276 0.00213 21 22 23 24 25 21 9 H 1S 0.85667 22 10 H 1S 0.01680 0.83729 23 11 C 1S 0.03216 -0.01923 1.10251 24 1PX -0.01564 0.00834 -0.01619 0.67285 25 1PY 0.03176 -0.01997 0.09330 -0.03428 0.86140 26 1PZ 0.00567 -0.01030 0.01000 0.00320 0.00654 27 12 C 1S -0.00279 -0.00499 -0.01615 -0.00045 -0.01705 28 1PX 0.00350 0.00000 -0.00971 -0.00940 -0.01348 29 1PY -0.00233 -0.00353 -0.01201 0.01577 -0.00671 30 1PZ -0.00373 -0.00454 -0.00786 0.00278 -0.00779 31 13 O 1S 0.00219 -0.00034 0.15376 0.06267 -0.28200 32 1PX 0.01040 -0.00479 -0.09326 0.75710 0.19553 33 1PY -0.01387 0.01114 0.39026 0.19684 -0.16563 34 1PZ -0.00165 -0.00281 -0.42293 -0.12999 0.50892 35 14 O 1S -0.00029 -0.00025 -0.00120 -0.00059 -0.00142 36 1PX -0.00392 0.00023 0.00655 0.00461 0.00689 37 1PY 0.00040 0.00258 0.00446 -0.00925 0.00250 38 1PZ 0.00248 0.00267 0.00479 -0.00774 0.00374 39 15 O 1S 0.00245 0.00678 0.09279 -0.00133 -0.05628 40 1PX 0.00614 0.01166 0.01255 0.45429 0.04771 41 1PY 0.00438 0.02231 0.02654 0.05029 0.14499 42 1PZ -0.00713 -0.00040 0.45660 -0.00986 -0.20348 43 16 O 1S 0.00151 0.00180 0.00163 -0.00252 0.00179 44 1PX -0.00219 -0.00061 0.00295 -0.01428 -0.00131 45 1PY 0.00278 0.00312 0.00239 0.00370 0.00475 46 1PZ -0.00160 -0.00306 -0.00558 0.00101 -0.00565 47 17 C 1S -0.00056 0.00262 0.03180 0.00112 -0.00289 48 1PX 0.00027 -0.00066 -0.00790 -0.03341 -0.00687 49 1PY -0.00137 0.00245 0.04351 -0.00731 0.00362 50 1PZ -0.00015 0.00006 -0.01601 0.00480 -0.00075 51 18 H 1S 0.00198 0.00078 -0.01266 0.03332 0.00787 52 19 H 1S -0.00066 0.00265 0.05447 0.01150 -0.01912 53 20 H 1S -0.00020 0.00098 0.00105 -0.04574 -0.00872 54 21 C 1S -0.00068 -0.00074 -0.00117 -0.00034 -0.00149 55 1PX -0.00129 -0.00178 -0.00271 0.00061 -0.00320 56 1PY -0.00143 -0.00203 -0.00292 0.00060 -0.00316 57 1PZ -0.00040 -0.00040 -0.00025 -0.00022 -0.00057 58 22 H 1S -0.00040 -0.00020 0.00019 -0.00138 -0.00026 59 23 H 1S 0.00017 -0.00004 -0.00031 -0.00045 -0.00072 60 24 H 1S 0.00059 0.00079 0.00143 -0.00118 0.00099 26 27 28 29 30 26 1PZ 0.75325 27 12 C 1S -0.00321 1.10250 28 1PX -0.00509 0.06683 0.76202 29 1PY 0.00249 0.05078 0.07762 0.74748 30 1PZ 0.00068 0.04578 0.06368 0.01207 0.77572 31 13 O 1S 0.26435 -0.00136 -0.00041 -0.00131 -0.00097 32 1PX -0.13524 -0.00167 0.00705 -0.00737 -0.00481 33 1PY 0.54210 0.00817 0.00845 0.00002 0.00341 34 1PZ -0.02736 -0.00038 -0.00172 0.00060 0.00010 35 14 O 1S -0.00006 0.15508 -0.14594 0.02648 -0.36246 36 1PX -0.00146 0.19857 0.44481 -0.13694 -0.49364 37 1PY 0.00071 -0.07154 -0.14954 0.57881 0.10124 38 1PZ 0.00024 0.54570 -0.47253 0.12603 -0.45103 39 15 O 1S -0.29629 0.00181 0.00360 -0.00011 0.00000 40 1PX -0.03064 -0.00166 -0.01027 0.00989 0.00578 41 1PY -0.06533 0.00012 0.00450 -0.00309 -0.00289 42 1PZ -0.65465 0.00623 0.00559 0.00233 0.00398 43 16 O 1S 0.00072 0.09081 -0.09778 -0.20704 0.19568 44 1PX 0.00097 0.10505 0.23555 -0.28379 0.05472 45 1PY 0.00037 0.28480 -0.32500 -0.10358 0.38558 46 1PZ 0.00106 -0.33916 0.14656 0.49107 -0.18924 47 17 C 1S -0.01749 -0.00120 -0.00067 -0.00116 -0.00083 48 1PX -0.00128 0.00054 0.00070 0.00037 0.00021 49 1PY 0.02623 -0.00351 -0.00320 -0.00211 -0.00188 50 1PZ 0.05844 -0.00220 -0.00209 -0.00091 -0.00084 51 18 H 1S 0.01915 -0.00024 -0.00009 -0.00068 -0.00028 52 19 H 1S -0.08443 0.00149 0.00174 -0.00008 0.00019 53 20 H 1S -0.00224 0.00014 0.00108 -0.00099 -0.00065 54 21 C 1S -0.00019 0.03237 -0.00570 -0.01114 0.01290 55 1PX -0.00047 0.02792 -0.00727 0.03484 -0.01175 56 1PY -0.00045 0.01331 0.02736 0.01690 -0.04142 57 1PZ -0.00001 0.03726 0.00559 -0.02483 0.02213 58 22 H 1S 0.00007 0.00103 0.03118 -0.03195 -0.01189 59 23 H 1S -0.00016 -0.01299 -0.01816 0.03435 -0.00391 60 24 H 1S 0.00022 0.05405 -0.03884 -0.05448 0.05607 31 32 33 34 35 31 13 O 1S 1.85115 32 1PX 0.04942 1.51378 33 1PY -0.22275 0.00941 1.54532 34 1PZ 0.19538 -0.04536 0.26707 1.59161 35 14 O 1S -0.00003 0.00016 0.00125 -0.00031 1.85050 36 1PX 0.00085 -0.00491 -0.00262 0.00164 -0.11913 37 1PY 0.00054 0.00629 0.00125 -0.00152 0.01211 38 1PZ 0.00097 0.00666 0.00134 -0.00152 -0.27649 39 15 O 1S 0.03713 -0.01489 0.09420 0.06791 0.00020 40 1PX -0.00719 -0.26843 -0.04871 0.03777 0.00082 41 1PY 0.03692 -0.04975 -0.00200 -0.07766 -0.00031 42 1PZ 0.02292 0.01077 0.06650 0.25755 0.00102 43 16 O 1S 0.00015 0.00399 -0.00128 -0.00006 0.03712 44 1PX -0.00040 0.00590 -0.00080 0.00144 0.03156 45 1PY 0.00059 -0.00166 -0.00090 -0.00108 0.03049 46 1PZ -0.00083 -0.00379 0.00273 -0.00060 0.00243 47 17 C 1S -0.01029 0.00584 -0.01546 0.01612 -0.00022 48 1PX 0.00367 0.00548 0.00689 -0.00274 0.00006 49 1PY -0.01378 0.01139 -0.06855 -0.03342 -0.00045 50 1PZ -0.01103 0.00908 -0.03391 -0.02495 -0.00014 51 18 H 1S 0.00318 -0.03432 -0.01680 -0.02215 -0.00001 52 19 H 1S 0.01027 -0.00747 0.00441 0.01368 0.00017 53 20 H 1S 0.00350 0.03678 0.00809 -0.00906 -0.00009 54 21 C 1S -0.00020 -0.00084 0.00101 0.00025 -0.00988 55 1PX -0.00030 -0.00361 0.00199 -0.00003 -0.01259 56 1PY -0.00024 -0.00444 0.00189 -0.00013 -0.01220 57 1PZ -0.00013 -0.00105 0.00022 0.00000 0.00116 58 22 H 1S -0.00005 0.00050 -0.00019 0.00009 0.00356 59 23 H 1S -0.00005 -0.00034 0.00035 -0.00024 0.00298 60 24 H 1S 0.00012 0.00045 -0.00068 0.00002 0.01005 36 37 38 39 40 36 1PX 1.60083 37 1PY 0.15238 1.70609 38 1PZ -0.11737 -0.03413 1.33898 39 15 O 1S -0.00445 0.00189 0.00048 1.84888 40 1PX 0.00618 -0.00441 0.00111 -0.03678 1.81770 41 1PY 0.00036 0.00038 0.00063 0.18827 0.06719 42 1PZ -0.00481 0.00093 -0.00025 -0.17487 0.00486 43 16 O 1S 0.07974 0.08727 0.00104 -0.00006 0.00207 44 1PX -0.12606 0.12881 0.08099 -0.00196 0.00850 45 1PY 0.17108 -0.01659 -0.12369 0.00118 -0.00504 46 1PZ -0.01793 -0.22841 0.13262 0.00185 -0.00429 47 17 C 1S 0.00157 0.00012 0.00008 0.07682 0.05420 48 1PX -0.00068 -0.00016 -0.00021 -0.03929 0.07933 49 1PY 0.00629 -0.00214 -0.00011 0.26950 0.12882 50 1PZ 0.00325 -0.00099 0.00007 0.10646 0.04356 51 18 H 1S 0.00055 -0.00014 0.00034 0.03018 0.04189 52 19 H 1S -0.00086 0.00001 -0.00014 -0.01973 0.01021 53 20 H 1S -0.00067 0.00027 -0.00014 0.01861 -0.06635 54 21 C 1S -0.00989 0.00310 -0.02040 -0.00012 0.00020 55 1PX -0.03594 -0.04065 -0.01261 0.00032 -0.00170 56 1PY -0.05068 -0.04579 -0.00300 0.00033 -0.00183 57 1PZ -0.00773 -0.00739 -0.00683 0.00020 -0.00088 58 22 H 1S -0.02648 0.01996 0.01897 -0.00020 0.00099 59 23 H 1S 0.01341 -0.04136 0.00086 0.00038 -0.00178 60 24 H 1S 0.01176 0.00732 -0.00960 -0.00008 0.00007 41 42 43 44 45 41 1PY 1.37716 42 1PZ -0.12143 1.38504 43 16 O 1S 0.00062 -0.00110 1.84893 44 1PX 0.00077 -0.00277 0.09448 1.57650 45 1PY 0.00007 0.00014 -0.00894 -0.26675 1.48610 46 1PZ -0.00117 0.00454 0.24057 -0.05220 0.08523 47 17 C 1S -0.35250 -0.07595 -0.00012 0.00018 0.00018 48 1PX 0.12197 0.02035 0.00001 -0.00033 0.00000 49 1PY -0.73045 -0.15137 0.00046 0.00253 -0.00125 50 1PZ -0.29624 0.05086 0.00010 0.00101 -0.00022 51 18 H 1S 0.04449 -0.02723 0.00030 0.00142 -0.00079 52 19 H 1S 0.00784 -0.01595 -0.00008 -0.00025 -0.00006 53 20 H 1S 0.01954 -0.01675 -0.00013 -0.00083 0.00056 54 21 C 1S 0.00004 0.00042 0.07723 -0.25328 -0.22256 55 1PX -0.00049 0.00150 0.20345 -0.34052 -0.37603 56 1PY -0.00062 0.00146 0.19996 -0.42127 -0.26430 57 1PZ -0.00030 0.00021 0.06901 -0.17056 -0.14601 58 22 H 1S 0.00006 -0.00024 0.01850 0.06090 -0.03566 59 23 H 1S -0.00013 0.00053 0.03011 -0.01544 0.03438 60 24 H 1S 0.00017 -0.00055 -0.01945 -0.00796 0.00148 46 47 48 49 50 46 1PZ 1.52653 47 17 C 1S -0.00041 1.10494 48 1PX 0.00032 0.01579 1.14725 49 1PY -0.00272 -0.12180 0.05151 0.82028 50 1PZ -0.00127 -0.04457 0.01648 -0.12826 1.10405 51 18 H 1S -0.00076 0.52615 -0.50132 -0.48424 0.45283 52 19 H 1S 0.00065 0.52454 -0.21677 0.04124 -0.79894 53 20 H 1S 0.00034 0.52625 0.80749 -0.16464 0.11661 54 21 C 1S -0.13793 -0.00114 0.00126 0.00066 -0.00055 55 1PX -0.25997 -0.00080 0.00049 -0.00039 -0.00056 56 1PY -0.25019 0.00078 -0.00061 -0.00136 0.00009 57 1PZ 0.00505 0.00111 -0.00100 -0.00091 0.00012 58 22 H 1S 0.01234 0.00053 -0.00053 -0.00007 0.00045 59 23 H 1S 0.05566 -0.00005 -0.00109 -0.00015 -0.00021 60 24 H 1S 0.01858 0.00000 -0.00012 0.00027 0.00011 51 52 53 54 55 51 18 H 1S 0.84836 52 19 H 1S 0.00335 0.84113 53 20 H 1S 0.00278 -0.00020 0.85478 54 21 C 1S -0.00003 0.00000 0.00050 1.10464 55 1PX 0.00078 0.00030 0.00042 -0.08961 0.96389 56 1PY -0.00071 0.00017 -0.00018 -0.08932 -0.18354 57 1PZ -0.00011 0.00005 -0.00054 -0.03414 -0.06816 58 22 H 1S -0.00002 -0.00008 -0.00034 0.52629 -0.71629 59 23 H 1S 0.00268 0.00096 -0.00002 0.52641 0.23980 60 24 H 1S 0.00087 -0.00008 -0.00005 0.52432 0.02114 56 57 58 59 60 56 1PY 0.97470 57 1PZ -0.06310 1.13107 58 22 H 1S 0.42232 -0.03774 0.85519 59 23 H 1S -0.30459 -0.73533 0.00217 0.84953 60 24 H 1S -0.56045 0.61038 -0.00001 0.00331 0.84071 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11297 2 1PX 0.00000 1.00825 3 1PY 0.00000 0.00000 0.96493 4 1PZ 0.00000 0.00000 0.00000 1.10794 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11126 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97070 7 1PY 0.00000 1.02663 8 1PZ 0.00000 0.00000 1.08302 9 3 C 1S 0.00000 0.00000 0.00000 1.09620 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98740 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.06322 12 1PZ 0.00000 1.10504 13 4 C 1S 0.00000 0.00000 1.09545 14 1PX 0.00000 0.00000 0.00000 1.02727 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04707 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08081 17 5 H 1S 0.00000 0.82290 18 6 H 1S 0.00000 0.00000 0.82460 19 7 H 1S 0.00000 0.00000 0.00000 0.85583 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83121 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85667 22 10 H 1S 0.00000 0.83729 23 11 C 1S 0.00000 0.00000 1.10251 24 1PX 0.00000 0.00000 0.00000 0.67285 25 1PY 0.00000 0.00000 0.00000 0.00000 0.86140 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.75325 27 12 C 1S 0.00000 1.10250 28 1PX 0.00000 0.00000 0.76202 29 1PY 0.00000 0.00000 0.00000 0.74748 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.77572 31 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 O 1S 1.85115 32 1PX 0.00000 1.51378 33 1PY 0.00000 0.00000 1.54532 34 1PZ 0.00000 0.00000 0.00000 1.59161 35 14 O 1S 0.00000 0.00000 0.00000 0.00000 1.85050 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.60083 37 1PY 0.00000 1.70609 38 1PZ 0.00000 0.00000 1.33898 39 15 O 1S 0.00000 0.00000 0.00000 1.84888 40 1PX 0.00000 0.00000 0.00000 0.00000 1.81770 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.37716 42 1PZ 0.00000 1.38504 43 16 O 1S 0.00000 0.00000 1.84893 44 1PX 0.00000 0.00000 0.00000 1.57650 45 1PY 0.00000 0.00000 0.00000 0.00000 1.48610 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.52653 47 17 C 1S 0.00000 1.10494 48 1PX 0.00000 0.00000 1.14725 49 1PY 0.00000 0.00000 0.00000 0.82028 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.10405 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84836 52 19 H 1S 0.00000 0.84113 53 20 H 1S 0.00000 0.00000 0.85478 54 21 C 1S 0.00000 0.00000 0.00000 1.10464 55 1PX 0.00000 0.00000 0.00000 0.00000 0.96389 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PY 0.97470 57 1PZ 0.00000 1.13107 58 22 H 1S 0.00000 0.00000 0.85519 59 23 H 1S 0.00000 0.00000 0.00000 0.84953 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.84071 Gross orbital populations: 1 1 1 C 1S 1.11297 2 1PX 1.00825 3 1PY 0.96493 4 1PZ 1.10794 5 2 C 1S 1.11126 6 1PX 0.97070 7 1PY 1.02663 8 1PZ 1.08302 9 3 C 1S 1.09620 10 1PX 0.98740 11 1PY 1.06322 12 1PZ 1.10504 13 4 C 1S 1.09545 14 1PX 1.02727 15 1PY 1.04707 16 1PZ 1.08081 17 5 H 1S 0.82290 18 6 H 1S 0.82460 19 7 H 1S 0.85583 20 8 H 1S 0.83121 21 9 H 1S 0.85667 22 10 H 1S 0.83729 23 11 C 1S 1.10251 24 1PX 0.67285 25 1PY 0.86140 26 1PZ 0.75325 27 12 C 1S 1.10250 28 1PX 0.76202 29 1PY 0.74748 30 1PZ 0.77572 31 13 O 1S 1.85115 32 1PX 1.51378 33 1PY 1.54532 34 1PZ 1.59161 35 14 O 1S 1.85050 36 1PX 1.60083 37 1PY 1.70609 38 1PZ 1.33898 39 15 O 1S 1.84888 40 1PX 1.81770 41 1PY 1.37716 42 1PZ 1.38504 43 16 O 1S 1.84893 44 1PX 1.57650 45 1PY 1.48610 46 1PZ 1.52653 47 17 C 1S 1.10494 48 1PX 1.14725 49 1PY 0.82028 50 1PZ 1.10405 51 18 H 1S 0.84836 52 19 H 1S 0.84113 53 20 H 1S 0.85478 54 21 C 1S 1.10464 55 1PX 0.96389 56 1PY 0.97470 57 1PZ 1.13107 58 22 H 1S 0.85519 59 23 H 1S 0.84953 60 24 H 1S 0.84071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191609 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250588 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.822900 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824599 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855829 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856672 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837289 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.390010 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.387720 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 6.501869 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.496402 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.428789 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.438064 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176514 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848359 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841131 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854781 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.174301 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.855186 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849528 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840712 Mulliken charges: 1 1 C -0.194084 2 C -0.191609 3 C -0.251851 4 C -0.250588 5 H 0.177100 6 H 0.175401 7 H 0.144171 8 H 0.168787 9 H 0.143328 10 H 0.162711 11 C 0.609990 12 C 0.612280 13 O -0.501869 14 O -0.496402 15 O -0.428789 16 O -0.438064 17 C -0.176514 18 H 0.151641 19 H 0.158869 20 H 0.145219 21 C -0.174301 22 H 0.144814 23 H 0.150472 24 H 0.159288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016984 2 C -0.016208 3 C 0.061107 4 C 0.055451 11 C 0.609990 12 C 0.612280 13 O -0.501869 14 O -0.496402 15 O -0.428789 16 O -0.438064 17 C 0.279215 21 C 0.280273 APT charges: 1 1 C -0.296291 2 C -0.296622 3 C -0.233708 4 C -0.231864 5 H 0.152377 6 H 0.161570 7 H 0.144389 8 H 0.170019 9 H 0.144239 10 H 0.161223 11 C 1.320677 12 C 1.324716 13 O -0.799473 14 O -0.784089 15 O -0.784589 16 O -0.804620 17 C -0.100878 18 H 0.141993 19 H 0.150458 20 H 0.136175 21 C -0.106153 22 H 0.137016 23 H 0.140787 24 H 0.152627 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.143914 2 C -0.135052 3 C 0.080699 4 C 0.073598 11 C 1.320677 12 C 1.324716 13 O -0.799473 14 O -0.784089 15 O -0.784589 16 O -0.804620 17 C 0.327748 21 C 0.324277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2754 Y= 0.7174 Z= -0.2109 Tot= 0.7969 N-N= 4.554118339024D+02 E-N=-8.234859214799D+02 KE=-4.144905778079D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184667 -0.997681 2 O -1.182504 -0.981566 3 O -1.136358 -1.086291 4 O -1.122342 -0.927637 5 O -1.117958 -0.968462 6 O -0.977693 -0.928650 7 O -0.966668 -0.926061 8 O -0.893090 -0.892414 9 O -0.885815 -0.890499 10 O -0.788993 -0.761943 11 O -0.779297 -0.720089 12 O -0.706317 -0.653439 13 O -0.670580 -0.589686 14 O -0.654809 -0.595449 15 O -0.625729 -0.517350 16 O -0.619482 -0.506938 17 O -0.604758 -0.505158 18 O -0.596855 -0.535269 19 O -0.585448 -0.535094 20 O -0.551498 -0.532676 21 O -0.541595 -0.506192 22 O -0.529363 -0.481533 23 O -0.519089 -0.477050 24 O -0.513893 -0.482501 25 O -0.495516 -0.442786 26 O -0.488924 -0.431735 27 O -0.479464 -0.415912 28 O -0.459604 -0.423100 29 O -0.452079 -0.422081 30 O -0.440714 -0.456811 31 O -0.418116 -0.290718 32 O -0.417498 -0.293605 33 O -0.407814 -0.269544 34 O -0.399634 -0.278609 35 V 0.014721 -0.226936 36 V 0.024521 -0.215278 37 V 0.040197 -0.213506 38 V 0.044383 -0.203404 39 V 0.090532 -0.224979 40 V 0.100386 -0.222576 41 V 0.104367 -0.212730 42 V 0.107510 -0.211378 43 V 0.115274 -0.177396 44 V 0.128110 -0.118410 45 V 0.131863 -0.134790 46 V 0.159925 -0.167860 47 V 0.165121 -0.120510 48 V 0.174504 -0.113567 49 V 0.179810 -0.248574 50 V 0.188878 -0.268837 51 V 0.190487 -0.256244 52 V 0.190834 -0.255260 53 V 0.191619 -0.269072 54 V 0.193417 -0.241530 55 V 0.193652 -0.238830 56 V 0.206610 -0.273649 57 V 0.207531 -0.273699 58 V 0.208900 -0.254059 59 V 0.216871 -0.279030 60 V 0.219493 -0.278781 Total kinetic energy from orbitals=-4.144905778079D+01 Exact polarizability: 59.880 4.858 77.499 5.327 -8.002 79.300 Approx polarizability: 37.547 3.059 53.861 5.617 -9.525 68.817 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 --- -0.7946 -0.7514 -0.1176 0.0903 0.1032 0.3798 Low frequencies --- 29.0909 31.3474 36.2174 Diagonal vibrational polarizability: 86.4368531 42.3272454 26.4484479 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 -- 29.0909 31.3474 36.2174 Red. masses -- 3.1667 1.2362 1.0584 Frc consts -- 0.0016 0.0007 0.0008 IR Inten -- 0.5982 0.2475 0.1443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 4 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 5 1 0.01 -0.02 -0.02 0.00 0.01 0.00 -0.01 0.00 0.01 6 1 0.01 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.00 -0.01 7 1 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 9 1 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.02 10 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 0.02 11 6 -0.01 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 0.01 12 6 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 13 8 -0.16 -0.05 -0.03 0.01 0.01 0.02 0.03 0.01 0.01 14 8 0.05 -0.09 -0.01 -0.03 0.05 0.01 0.02 -0.01 -0.02 15 8 0.17 0.03 -0.04 -0.02 -0.01 0.01 -0.03 0.00 0.01 16 8 -0.08 0.06 0.07 0.05 -0.03 -0.03 0.00 0.00 -0.01 17 6 0.19 0.04 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 18 1 0.15 0.02 -0.12 -0.22 0.03 -0.11 0.38 -0.09 0.34 19 1 0.27 0.06 -0.07 0.17 0.03 -0.02 -0.51 -0.11 0.13 20 1 0.18 0.04 0.01 -0.10 -0.12 0.24 0.10 0.21 -0.48 21 6 -0.12 0.09 0.12 0.04 -0.03 -0.02 -0.01 0.00 -0.01 22 1 -0.18 0.04 0.55 -0.04 -0.13 0.48 -0.04 -0.03 0.21 23 1 -0.40 0.35 -0.08 -0.23 0.33 -0.26 -0.13 0.16 -0.12 24 1 0.17 -0.12 -0.08 0.40 -0.30 -0.28 0.15 -0.12 -0.13 4 5 6 A A A Frequencies -- 45.1707 66.1728 73.4486 Red. masses -- 5.6246 3.2954 3.9732 Frc consts -- 0.0068 0.0085 0.0126 IR Inten -- 3.8797 0.4243 0.1133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.04 -0.01 -0.07 0.06 0.04 -0.04 2 6 -0.01 -0.05 0.00 0.00 -0.03 0.08 0.01 0.02 0.08 3 6 -0.01 -0.01 0.04 -0.10 0.08 0.12 -0.07 0.12 0.12 4 6 0.00 0.05 0.10 -0.08 -0.01 -0.15 -0.05 0.03 -0.12 5 1 -0.06 -0.03 0.06 0.15 0.03 -0.10 0.16 0.06 -0.08 6 1 -0.06 -0.07 -0.01 0.03 -0.14 0.16 0.01 -0.09 0.13 7 1 -0.07 -0.02 0.04 -0.03 0.04 0.29 0.00 0.08 0.27 8 1 0.05 -0.02 0.02 -0.25 0.24 0.15 -0.20 0.26 0.14 9 1 -0.06 0.08 0.16 0.05 -0.07 -0.26 0.07 -0.02 -0.22 10 1 0.07 0.09 0.12 -0.27 -0.01 -0.26 -0.22 0.03 -0.22 11 6 0.08 0.02 0.00 0.06 -0.02 -0.02 -0.03 0.02 -0.02 12 6 0.04 -0.08 -0.04 -0.01 0.02 0.03 0.08 -0.02 0.02 13 8 0.31 0.04 -0.04 0.13 0.03 0.03 -0.18 0.01 0.01 14 8 0.20 -0.20 -0.12 0.00 0.10 0.03 0.22 -0.12 -0.04 15 8 -0.14 0.02 0.00 0.03 -0.10 0.00 0.03 0.01 -0.01 16 8 -0.14 0.07 0.03 -0.06 -0.02 -0.03 0.00 0.04 0.04 17 6 -0.14 0.03 -0.03 0.11 -0.12 0.09 -0.18 -0.03 0.01 18 1 -0.38 0.07 -0.25 0.14 -0.11 0.12 -0.22 0.06 0.08 19 1 0.14 0.13 -0.10 0.12 -0.20 0.08 -0.26 -0.03 0.03 20 1 -0.21 -0.11 0.23 0.12 -0.05 0.12 -0.20 -0.15 -0.07 21 6 -0.17 0.10 0.03 -0.12 0.08 -0.11 0.14 -0.08 -0.03 22 1 -0.17 0.10 0.20 -0.08 0.15 -0.08 0.07 -0.19 -0.04 23 1 -0.28 0.20 -0.05 -0.14 0.12 -0.13 0.22 -0.01 -0.04 24 1 -0.08 0.01 -0.05 -0.18 0.02 -0.16 0.20 -0.11 -0.06 7 8 9 A A A Frequencies -- 125.1152 161.9591 171.2376 Red. masses -- 3.7959 3.5022 3.8303 Frc consts -- 0.0350 0.0541 0.0662 IR Inten -- 6.6145 5.0276 2.1817 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.01 -0.05 -0.02 -0.03 0.01 -0.01 -0.01 2 6 0.03 -0.07 -0.01 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.04 -0.05 -0.04 0.00 0.13 0.13 0.00 -0.05 -0.05 4 6 0.01 0.07 0.00 0.00 0.12 0.15 0.02 0.08 0.09 5 1 0.07 0.07 0.01 -0.13 -0.12 0.01 -0.04 -0.08 0.01 6 1 0.01 -0.07 -0.02 -0.09 -0.10 -0.02 0.07 0.04 0.01 7 1 -0.13 -0.05 -0.08 -0.03 0.09 0.26 -0.11 -0.03 -0.18 8 1 -0.02 -0.12 -0.04 0.08 0.27 0.09 0.07 -0.19 -0.06 9 1 -0.06 0.15 0.00 -0.05 0.07 0.29 -0.12 0.15 0.21 10 1 0.07 0.10 0.02 0.07 0.24 0.12 0.19 0.17 0.15 11 6 0.09 0.04 0.03 -0.01 0.00 -0.09 0.08 0.01 -0.07 12 6 0.04 -0.09 0.01 0.00 0.01 -0.12 -0.08 0.05 0.06 13 8 -0.05 0.02 0.04 -0.02 0.01 -0.07 0.05 0.01 -0.06 14 8 -0.04 0.00 0.04 -0.05 -0.01 -0.09 -0.05 0.04 0.05 15 8 0.21 0.08 0.02 0.04 -0.08 -0.08 0.19 -0.03 -0.06 16 8 0.09 -0.18 -0.06 0.12 0.00 -0.07 -0.21 0.13 0.08 17 6 -0.19 0.02 0.01 0.00 -0.15 0.09 -0.08 -0.12 0.07 18 1 -0.26 0.18 0.11 0.00 -0.06 0.20 -0.13 0.05 0.21 19 1 -0.35 0.07 0.05 -0.03 -0.28 0.10 -0.18 -0.20 0.09 20 1 -0.23 -0.22 -0.15 -0.01 -0.15 0.10 -0.11 -0.28 -0.01 21 6 -0.17 0.08 -0.03 0.00 0.02 0.18 0.07 -0.08 -0.10 22 1 -0.04 0.32 -0.01 0.03 0.07 0.21 -0.05 -0.31 -0.15 23 1 -0.30 0.01 -0.04 -0.13 -0.15 0.21 0.26 0.07 -0.11 24 1 -0.34 0.08 -0.03 0.03 0.13 0.29 0.17 -0.15 -0.16 10 11 12 A A A Frequencies -- 204.5806 282.6181 290.0308 Red. masses -- 3.8731 4.2349 4.2662 Frc consts -- 0.0955 0.1993 0.2114 IR Inten -- 2.5892 11.1461 17.6157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.01 0.05 0.00 0.03 0.15 0.01 -0.10 2 6 -0.04 -0.03 -0.04 0.01 -0.07 0.10 0.09 -0.11 -0.05 3 6 0.01 0.04 0.07 -0.13 -0.14 -0.07 0.00 0.04 0.03 4 6 -0.03 -0.13 -0.07 -0.06 0.05 -0.01 0.08 0.19 0.03 5 1 -0.09 0.04 0.00 0.12 0.00 0.01 0.14 0.00 -0.09 6 1 -0.08 -0.08 -0.03 0.03 -0.07 0.10 0.11 -0.19 0.01 7 1 0.13 0.01 0.24 -0.25 -0.10 -0.29 -0.15 0.00 0.10 8 1 -0.04 0.24 0.07 -0.14 -0.38 -0.05 0.05 0.06 0.02 9 1 0.12 -0.23 -0.16 -0.18 0.18 -0.01 -0.06 0.25 0.17 10 1 -0.20 -0.21 -0.12 0.04 0.08 0.03 0.21 0.36 0.02 11 6 0.06 -0.05 0.10 0.02 0.00 0.01 0.06 -0.04 0.02 12 6 -0.06 0.04 -0.12 0.01 0.01 -0.02 0.01 -0.05 -0.03 13 8 0.11 -0.04 0.10 -0.02 -0.04 -0.03 -0.09 0.10 0.21 14 8 -0.09 0.05 -0.11 0.20 0.27 -0.08 -0.07 0.02 0.00 15 8 0.18 0.03 0.09 -0.04 0.01 0.00 -0.10 -0.13 0.06 16 8 -0.05 0.10 -0.06 -0.04 0.00 -0.10 -0.08 0.02 0.00 17 6 -0.08 0.07 -0.11 0.01 0.00 0.03 0.02 -0.03 -0.20 18 1 -0.14 0.09 -0.15 0.02 0.00 0.04 0.04 -0.19 -0.39 19 1 -0.17 0.27 -0.08 0.02 -0.03 0.03 0.07 0.20 -0.22 20 1 -0.11 -0.13 -0.24 0.01 0.04 0.06 0.04 0.02 -0.23 21 6 0.04 -0.06 0.12 -0.03 -0.11 0.16 -0.02 -0.05 0.01 22 1 -0.03 -0.18 0.12 -0.07 -0.19 0.20 -0.05 -0.12 0.00 23 1 0.02 -0.15 0.15 -0.11 -0.28 0.22 0.01 -0.05 0.01 24 1 0.18 0.04 0.21 0.12 0.03 0.31 0.04 -0.04 0.02 13 14 15 A A A Frequencies -- 313.4314 365.1402 453.0531 Red. masses -- 4.2896 5.6024 5.6898 Frc consts -- 0.2483 0.4401 0.6881 IR Inten -- 10.9210 10.8392 10.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.01 -0.10 0.03 0.00 -0.05 0.04 -0.11 2 6 0.09 -0.12 -0.06 -0.05 0.08 0.02 0.00 0.20 -0.15 3 6 0.12 0.01 0.08 0.18 0.01 0.04 0.08 0.25 -0.12 4 6 0.14 -0.01 -0.06 0.11 -0.15 0.02 0.01 0.14 -0.03 5 1 0.14 0.13 -0.01 -0.12 -0.06 0.03 -0.10 0.10 -0.11 6 1 0.02 -0.19 -0.05 -0.04 0.18 -0.04 0.08 0.33 -0.18 7 1 0.13 -0.04 0.31 0.34 0.01 0.09 0.11 0.24 -0.04 8 1 0.10 0.22 0.08 0.18 0.08 0.04 0.13 0.34 -0.13 9 1 0.24 -0.04 -0.16 0.24 -0.27 -0.02 -0.02 0.08 0.12 10 1 0.02 -0.05 -0.11 0.03 -0.26 0.03 0.07 0.21 -0.03 11 6 0.06 0.08 0.01 -0.09 0.08 -0.13 -0.01 -0.07 0.12 12 6 0.00 -0.09 -0.07 -0.05 -0.02 0.10 -0.03 0.01 0.12 13 8 -0.06 -0.05 -0.10 -0.01 0.30 0.07 0.05 -0.24 -0.06 14 8 -0.12 -0.01 -0.01 0.13 0.06 0.04 0.11 0.04 0.07 15 8 -0.09 0.14 -0.01 0.05 -0.02 -0.12 0.02 -0.05 0.13 16 8 -0.15 0.00 -0.03 -0.09 -0.15 -0.03 -0.07 -0.13 0.00 17 6 0.01 0.10 0.19 0.00 -0.05 -0.08 0.00 0.00 0.00 18 1 0.04 0.15 0.29 -0.03 0.00 -0.06 0.01 -0.06 -0.06 19 1 0.05 -0.11 0.18 -0.01 -0.06 -0.08 -0.03 0.13 0.01 20 1 0.02 0.19 0.28 -0.01 -0.08 -0.08 0.00 -0.03 -0.05 21 6 -0.07 -0.13 0.03 -0.13 -0.17 0.06 -0.13 -0.14 0.02 22 1 -0.12 -0.23 0.03 -0.14 -0.18 0.08 -0.12 -0.14 0.04 23 1 -0.06 -0.16 0.05 -0.18 -0.25 0.08 -0.14 -0.18 0.04 24 1 0.04 -0.08 0.08 -0.08 -0.10 0.13 -0.09 -0.10 0.06 16 17 18 A A A Frequencies -- 557.3823 586.2731 655.7491 Red. masses -- 5.1002 3.9342 7.5271 Frc consts -- 0.9336 0.7967 1.9070 IR Inten -- 15.3450 3.4551 2.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 0.04 0.02 0.18 0.26 -0.02 0.02 -0.02 2 6 -0.01 0.15 0.24 0.00 0.04 -0.01 -0.15 -0.06 -0.12 3 6 0.03 -0.05 0.05 -0.01 0.03 -0.03 0.02 -0.04 0.02 4 6 0.08 0.04 -0.02 -0.04 -0.01 0.03 0.01 -0.05 0.03 5 1 0.28 0.08 -0.01 -0.06 0.20 0.25 -0.38 0.13 0.05 6 1 0.16 0.13 0.30 -0.25 0.11 -0.18 0.03 0.03 -0.06 7 1 0.07 0.04 -0.29 0.01 0.03 -0.01 0.04 -0.08 0.21 8 1 -0.05 -0.37 0.09 0.01 0.06 -0.03 0.12 0.13 -0.02 9 1 0.09 0.09 -0.11 0.15 0.04 -0.35 0.11 -0.08 -0.08 10 1 0.05 0.02 -0.03 -0.28 -0.35 0.06 -0.08 -0.12 0.01 11 6 0.05 0.03 0.02 0.08 0.16 0.04 0.51 0.10 -0.02 12 6 -0.16 0.28 0.04 0.13 -0.11 -0.06 -0.36 0.10 0.08 13 8 -0.01 -0.04 -0.04 -0.04 -0.01 -0.13 -0.13 -0.03 0.00 14 8 -0.07 -0.21 -0.04 -0.05 0.03 0.03 0.11 0.05 -0.12 15 8 -0.01 -0.05 0.04 0.00 -0.14 0.05 -0.10 -0.03 0.01 16 8 0.01 -0.01 -0.22 -0.04 0.03 0.00 0.08 -0.09 0.14 17 6 0.01 -0.04 -0.03 0.02 -0.14 -0.10 0.00 0.00 0.00 18 1 0.01 -0.08 -0.08 0.02 -0.23 -0.22 0.01 -0.03 -0.03 19 1 0.00 0.05 -0.03 0.00 0.11 -0.10 0.03 0.02 -0.01 20 1 0.01 -0.04 -0.06 0.02 -0.15 -0.18 0.01 0.03 0.00 21 6 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.04 0.04 0.01 22 1 -0.07 -0.09 0.07 -0.02 -0.03 0.00 0.10 0.15 -0.05 23 1 -0.18 -0.21 0.04 0.00 -0.01 0.00 0.12 0.16 -0.03 24 1 0.11 0.11 0.17 0.02 0.00 0.00 -0.18 -0.11 -0.14 19 20 21 A A A Frequencies -- 674.8331 761.3045 808.9239 Red. masses -- 5.1535 3.9996 1.3121 Frc consts -- 1.3828 1.3658 0.5058 IR Inten -- 26.2564 22.8201 35.5448 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.15 0.10 0.14 -0.01 0.20 -0.02 0.00 0.00 2 6 0.13 0.09 -0.03 0.17 -0.13 -0.14 0.01 -0.02 0.00 3 6 -0.05 0.15 -0.11 -0.04 0.04 -0.09 -0.02 -0.06 -0.05 4 6 -0.20 -0.08 0.08 -0.08 0.03 0.05 -0.02 -0.06 -0.04 5 1 -0.08 -0.31 0.15 0.14 -0.10 0.20 0.01 0.03 -0.01 6 1 0.20 0.17 -0.03 0.34 0.04 -0.11 0.03 0.06 -0.02 7 1 0.01 0.17 -0.19 -0.19 -0.06 0.29 0.27 -0.12 0.42 8 1 -0.03 0.14 -0.11 0.06 0.40 -0.13 -0.24 0.42 0.01 9 1 -0.13 -0.13 0.04 0.01 0.15 -0.28 -0.38 0.19 0.22 10 1 -0.29 -0.16 0.06 -0.25 -0.23 0.07 0.41 0.07 0.17 11 6 0.28 -0.09 -0.07 -0.20 -0.03 0.00 0.02 0.04 -0.01 12 6 0.16 0.04 0.02 -0.20 0.15 0.07 0.02 0.03 0.03 13 8 -0.06 0.01 0.13 0.04 0.03 0.01 -0.01 0.02 -0.04 14 8 -0.03 -0.06 0.10 0.04 -0.02 -0.05 0.01 -0.02 0.04 15 8 -0.07 0.07 -0.13 0.03 0.01 -0.04 0.00 -0.02 0.04 16 8 -0.04 0.04 -0.12 0.03 -0.04 0.02 0.00 0.02 -0.05 17 6 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 0.00 0.01 18 1 -0.01 0.13 0.13 0.00 0.00 0.00 0.00 -0.04 -0.04 19 1 0.05 -0.23 0.01 0.00 -0.06 -0.02 -0.02 0.11 0.01 20 1 0.00 0.08 0.12 0.00 -0.02 0.00 0.00 -0.01 -0.03 21 6 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 -0.08 -0.11 0.05 0.01 0.01 -0.01 -0.01 -0.02 0.02 23 1 -0.12 -0.16 0.03 0.02 0.02 0.00 -0.03 -0.04 0.01 24 1 0.14 0.09 0.13 -0.05 -0.03 -0.03 0.08 0.07 0.05 22 23 24 A A A Frequencies -- 852.9076 886.9460 989.0009 Red. masses -- 2.4969 2.3961 1.7912 Frc consts -- 1.0702 1.1106 1.0323 IR Inten -- 0.9202 21.2301 44.3978 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.09 -0.08 0.07 -0.01 -0.02 0.05 0.02 2 6 -0.07 0.11 0.07 -0.07 -0.04 -0.06 0.02 -0.08 -0.02 3 6 0.02 -0.01 -0.01 -0.02 -0.11 0.03 0.01 0.08 0.00 4 6 0.02 0.02 -0.05 0.09 0.10 -0.02 -0.04 -0.08 -0.03 5 1 0.24 0.10 0.01 -0.33 0.14 0.03 0.10 0.47 -0.07 6 1 -0.23 0.18 -0.09 -0.17 0.15 -0.18 0.03 -0.29 0.10 7 1 0.36 0.02 0.07 -0.27 -0.20 0.33 -0.01 0.10 -0.19 8 1 -0.22 0.15 0.05 0.13 0.10 -0.02 0.04 -0.15 0.00 9 1 -0.22 0.32 -0.06 0.21 0.13 -0.30 -0.09 -0.31 0.45 10 1 0.28 0.01 0.13 -0.10 -0.09 -0.04 0.13 0.23 -0.07 11 6 0.00 -0.09 0.04 0.00 -0.05 0.04 -0.01 0.07 0.11 12 6 -0.02 -0.04 -0.07 0.02 0.02 0.08 -0.03 0.00 0.03 13 8 0.02 -0.06 0.10 0.01 -0.06 0.07 0.00 -0.01 0.01 14 8 -0.03 0.03 -0.08 0.04 -0.02 0.11 0.01 -0.01 0.02 15 8 -0.01 0.05 -0.13 -0.01 0.04 -0.08 -0.01 0.06 -0.04 16 8 0.00 -0.03 0.08 -0.01 0.03 -0.10 -0.01 -0.01 -0.02 17 6 0.00 -0.04 -0.06 0.00 -0.03 -0.04 0.01 -0.09 -0.08 18 1 -0.01 0.10 0.11 -0.01 0.07 0.08 0.00 0.04 0.06 19 1 0.06 -0.39 -0.06 0.04 -0.28 -0.04 0.06 -0.33 -0.07 20 1 0.00 0.00 0.08 0.00 0.00 0.06 0.00 -0.03 0.03 21 6 -0.02 -0.03 0.01 0.04 0.05 -0.02 0.02 0.04 -0.01 22 1 0.02 0.04 -0.04 -0.02 -0.04 0.05 -0.01 -0.03 0.02 23 1 0.06 0.09 -0.02 -0.07 -0.10 0.02 -0.01 -0.03 0.01 24 1 -0.18 -0.14 -0.11 0.25 0.21 0.16 0.11 0.08 0.05 25 26 27 A A A Frequencies -- 999.9354 1028.3922 1041.4034 Red. masses -- 1.2799 2.3842 1.4594 Frc consts -- 0.7540 1.4856 0.9325 IR Inten -- 1.1118 9.3033 16.2900 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 -0.04 -0.01 0.00 -0.03 -0.05 0.10 2 6 -0.06 0.05 -0.02 0.08 0.05 -0.02 0.06 -0.02 -0.04 3 6 -0.02 -0.05 0.02 -0.09 -0.08 0.03 0.03 -0.02 0.07 4 6 -0.04 -0.05 0.03 0.06 -0.03 -0.03 0.01 0.06 -0.09 5 1 0.49 0.07 -0.12 -0.31 0.09 0.07 -0.21 -0.12 0.14 6 1 -0.15 0.40 -0.27 0.16 0.15 0.00 -0.14 0.35 -0.33 7 1 -0.25 -0.10 0.16 -0.44 -0.16 0.23 0.21 0.06 -0.17 8 1 0.35 0.10 -0.10 0.02 0.06 -0.01 -0.39 -0.19 0.18 9 1 0.02 -0.23 0.22 0.05 -0.19 0.21 -0.01 -0.10 0.17 10 1 -0.10 0.27 -0.18 0.02 0.19 -0.15 -0.08 0.41 -0.31 11 6 0.00 -0.01 -0.01 0.01 0.04 0.05 0.00 0.00 -0.02 12 6 -0.01 -0.03 0.01 0.10 0.12 -0.05 -0.04 -0.01 0.02 13 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 15 8 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 0.07 0.06 0.05 0.00 -0.01 0.00 17 6 0.00 0.01 0.01 0.01 -0.05 -0.04 0.00 0.00 0.02 18 1 0.00 -0.02 -0.02 0.00 0.02 0.03 0.00 -0.03 -0.03 19 1 -0.01 0.05 0.01 0.02 -0.13 -0.03 -0.02 0.10 0.02 20 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.02 -0.03 21 6 0.01 0.02 0.00 -0.12 -0.16 0.01 0.00 0.02 -0.01 22 1 0.00 0.00 0.01 0.01 0.06 -0.07 -0.03 -0.05 0.00 23 1 -0.02 -0.02 0.00 0.05 0.10 -0.05 0.01 -0.02 0.01 24 1 0.05 0.04 0.03 -0.37 -0.30 -0.19 0.08 0.05 0.03 28 29 30 A A A Frequencies -- 1044.8916 1068.0386 1068.7645 Red. masses -- 3.7380 1.2716 1.2576 Frc consts -- 2.4046 0.8546 0.8464 IR Inten -- 27.7557 5.9697 7.1229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.05 0.06 0.01 0.01 0.00 0.01 0.00 0.00 2 6 0.03 -0.14 0.21 0.00 0.01 -0.01 0.00 -0.01 0.00 3 6 0.24 0.00 -0.11 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.11 0.16 -0.13 0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.31 -0.02 -0.07 0.02 0.04 -0.01 -0.01 0.00 0.01 6 1 0.02 0.10 0.06 -0.02 -0.02 -0.01 0.03 0.01 0.00 7 1 -0.21 -0.13 0.24 -0.04 0.01 -0.02 0.06 0.01 -0.01 8 1 0.54 0.20 -0.20 0.00 -0.02 0.01 -0.06 0.00 0.01 9 1 -0.03 -0.02 0.01 -0.02 0.02 0.00 0.02 -0.03 0.02 10 1 -0.10 0.09 -0.09 0.04 -0.03 0.03 -0.03 0.03 -0.02 11 6 0.04 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.02 0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.01 0.00 -0.05 -0.02 -0.02 -0.01 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.04 0.01 17 6 0.02 -0.01 0.00 0.13 0.03 0.01 0.01 0.00 0.00 18 1 -0.04 0.06 0.01 -0.28 0.46 0.13 -0.03 0.04 0.01 19 1 -0.04 0.04 0.01 -0.27 0.14 0.10 -0.02 0.00 0.01 20 1 -0.01 -0.11 -0.04 -0.07 -0.70 -0.24 -0.01 -0.06 -0.02 21 6 0.01 -0.02 0.04 -0.01 0.01 0.00 0.10 -0.08 -0.04 22 1 0.06 0.08 -0.03 -0.03 -0.05 -0.02 0.38 0.59 0.25 23 1 0.06 0.11 -0.01 0.03 0.01 0.01 -0.52 -0.21 -0.11 24 1 -0.19 -0.15 -0.11 0.03 0.01 0.00 -0.28 0.05 0.06 31 32 33 A A A Frequencies -- 1081.9138 1102.6475 1110.8683 Red. masses -- 1.5890 2.1029 3.5887 Frc consts -- 1.0959 1.5064 2.6092 IR Inten -- 3.1069 3.3455 44.2307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.06 -0.02 -0.05 0.04 -0.09 -0.04 2 6 0.00 0.00 -0.07 -0.07 -0.01 -0.07 0.01 0.08 0.00 3 6 0.04 0.04 0.13 0.09 -0.11 0.04 0.00 -0.02 0.07 4 6 -0.04 -0.06 -0.10 -0.15 0.04 0.06 -0.01 -0.03 -0.03 5 1 -0.01 0.10 0.01 -0.02 0.09 -0.04 -0.23 -0.47 0.10 6 1 -0.17 -0.07 -0.10 -0.01 -0.23 0.08 0.33 0.26 0.06 7 1 -0.31 0.06 -0.16 0.67 -0.01 -0.04 -0.14 -0.01 0.00 8 1 0.42 -0.24 0.01 0.20 -0.03 -0.02 0.27 0.00 -0.03 9 1 -0.41 0.42 -0.15 -0.11 0.18 -0.19 -0.21 0.31 -0.22 10 1 0.29 -0.09 0.14 -0.37 0.23 -0.20 0.02 0.00 -0.03 11 6 0.00 -0.01 -0.01 -0.02 0.02 0.02 -0.01 0.04 -0.01 12 6 0.00 0.03 0.01 0.03 0.04 0.01 0.00 -0.05 -0.02 13 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.03 14 8 0.01 0.00 0.02 0.01 0.00 0.03 -0.02 0.01 -0.03 15 8 0.01 -0.02 -0.02 0.00 0.02 0.03 -0.04 0.21 0.16 16 8 0.02 0.02 0.01 0.07 0.07 0.02 -0.08 -0.08 -0.01 17 6 -0.02 0.02 0.03 0.01 -0.02 -0.04 0.05 -0.24 -0.10 18 1 0.03 -0.10 -0.07 -0.02 0.09 0.07 -0.05 0.06 0.10 19 1 0.01 0.13 0.02 0.00 -0.12 -0.02 -0.02 -0.10 -0.03 20 1 0.01 0.07 -0.02 -0.01 -0.05 0.03 0.03 -0.13 0.02 21 6 -0.02 -0.03 -0.02 -0.08 -0.07 -0.04 0.08 0.08 0.03 22 1 0.01 0.03 0.04 -0.06 -0.05 0.00 0.02 -0.01 0.00 23 1 -0.08 -0.07 -0.01 -0.02 -0.05 -0.02 0.01 0.02 0.03 24 1 0.00 0.03 0.03 0.03 0.02 0.03 0.03 0.02 0.00 34 35 36 A A A Frequencies -- 1116.2222 1119.6232 1125.7804 Red. masses -- 1.5647 2.0478 1.5303 Frc consts -- 1.1486 1.5124 1.1427 IR Inten -- 33.8411 72.5722 11.8053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.04 -0.05 0.00 -0.01 0.04 0.00 0.06 2 6 0.05 -0.03 0.01 0.01 -0.01 0.02 -0.02 0.07 0.04 3 6 0.00 0.02 0.03 -0.01 0.01 -0.03 0.00 -0.01 -0.04 4 6 0.00 0.01 0.01 0.03 0.03 0.02 0.02 0.00 -0.06 5 1 0.29 -0.09 -0.10 0.29 0.03 -0.10 -0.37 -0.16 0.19 6 1 0.04 0.32 -0.18 -0.03 -0.01 0.00 0.18 -0.23 0.29 7 1 -0.10 0.01 -0.02 -0.06 -0.01 0.05 -0.13 -0.06 0.10 8 1 -0.16 -0.09 0.08 -0.15 0.02 0.02 0.24 0.16 -0.12 9 1 -0.01 0.06 -0.06 0.13 -0.09 0.01 -0.02 -0.06 0.10 10 1 0.04 -0.25 0.18 0.03 -0.16 0.11 0.01 0.25 -0.19 11 6 0.01 0.04 0.01 0.02 -0.02 -0.02 -0.01 0.00 0.00 12 6 -0.03 -0.03 0.00 -0.02 -0.02 0.00 0.00 -0.02 -0.03 13 8 -0.01 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 14 8 -0.01 0.00 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.04 15 8 0.01 -0.05 0.07 -0.02 0.12 -0.02 0.01 -0.06 -0.01 16 8 0.04 0.03 0.04 0.08 0.05 0.08 0.00 -0.03 0.08 17 6 -0.01 0.06 -0.09 0.02 -0.13 0.05 -0.01 0.06 -0.01 18 1 0.00 0.30 0.26 0.00 -0.28 -0.21 0.00 0.09 0.06 19 1 0.05 -0.50 -0.08 -0.04 0.43 0.06 0.01 -0.12 -0.01 20 1 -0.04 0.06 0.22 0.04 -0.07 -0.19 -0.02 0.02 0.05 21 6 -0.04 -0.02 -0.06 -0.08 -0.04 -0.12 0.00 0.03 -0.08 22 1 -0.06 -0.06 0.06 -0.12 -0.14 0.11 -0.09 -0.13 0.12 23 1 -0.10 -0.15 0.00 -0.20 -0.29 0.00 -0.19 -0.28 0.03 24 1 0.15 0.14 0.11 0.29 0.27 0.21 0.27 0.25 0.18 37 38 39 A A A Frequencies -- 1156.5516 1181.9071 1194.4275 Red. masses -- 1.6105 2.9257 2.3840 Frc consts -- 1.2692 2.4080 2.0039 IR Inten -- 68.9289 127.6807 68.9849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 -0.12 -0.06 0.06 0.09 0.07 -0.12 2 6 0.06 0.02 0.00 0.06 0.09 -0.13 0.04 -0.11 0.11 3 6 0.01 -0.05 0.06 -0.03 -0.10 0.04 0.03 0.04 -0.03 4 6 -0.04 0.01 0.04 0.03 0.06 0.01 -0.07 -0.05 0.06 5 1 -0.09 0.43 -0.09 0.61 0.11 -0.17 -0.47 0.11 0.04 6 1 0.65 0.43 0.09 -0.22 -0.46 0.06 -0.52 0.27 -0.39 7 1 0.08 -0.02 0.02 0.06 -0.07 0.02 -0.01 0.00 0.02 8 1 0.00 -0.04 0.06 -0.14 0.00 0.05 -0.02 -0.06 0.00 9 1 -0.08 0.13 -0.08 0.06 0.01 -0.02 -0.05 -0.01 -0.01 10 1 -0.11 -0.08 0.04 -0.11 -0.02 -0.03 -0.03 -0.04 0.05 11 6 -0.01 0.05 0.09 0.03 0.00 -0.02 -0.02 -0.02 0.00 12 6 0.02 -0.03 -0.03 0.10 0.18 -0.06 0.08 0.16 -0.05 13 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 14 8 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.02 15 8 0.00 -0.03 -0.09 0.00 -0.01 0.02 0.00 0.01 0.00 16 8 -0.03 -0.04 0.02 -0.10 -0.14 0.07 -0.04 -0.08 0.08 17 6 -0.01 0.03 0.04 0.00 0.00 -0.01 0.01 -0.01 0.00 18 1 0.00 -0.12 -0.14 0.00 0.02 0.02 -0.02 -0.01 -0.03 19 1 0.02 0.09 0.01 -0.01 -0.04 0.00 -0.03 0.01 0.01 20 1 0.01 -0.02 -0.13 0.00 0.04 0.05 0.01 0.01 -0.01 21 6 0.03 0.04 0.00 0.07 0.07 0.00 0.03 0.03 -0.03 22 1 -0.02 -0.04 0.03 -0.06 -0.13 0.15 -0.08 -0.14 0.17 23 1 -0.03 -0.06 0.02 -0.12 -0.20 0.07 -0.10 -0.22 0.06 24 1 0.05 0.04 0.02 -0.07 0.03 0.01 -0.05 0.06 0.03 40 41 42 A A A Frequencies -- 1228.3735 1237.4774 1238.7194 Red. masses -- 1.8581 1.0604 1.0570 Frc consts -- 1.6519 0.9567 0.9556 IR Inten -- 11.8551 39.0092 13.9352 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.07 0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.15 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.13 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.13 0.00 0.03 0.00 -0.04 0.00 0.00 -0.02 0.00 6 1 0.04 -0.10 0.08 -0.05 -0.02 -0.02 0.00 0.00 0.00 7 1 -0.40 -0.12 0.15 -0.02 -0.01 0.01 0.00 0.00 0.00 8 1 -0.43 -0.13 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.09 -0.35 0.28 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.09 -0.38 0.30 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 -0.01 0.01 -0.04 -0.01 0.01 18 1 0.00 0.00 0.00 0.16 0.10 0.34 0.11 0.09 0.26 19 1 -0.02 0.00 0.00 0.55 0.14 -0.14 0.42 0.10 -0.11 20 1 0.00 0.00 0.01 -0.01 -0.13 -0.34 0.00 -0.08 -0.27 21 6 0.00 0.00 0.01 -0.03 0.03 0.01 0.04 -0.03 -0.02 22 1 0.00 0.00 -0.03 0.10 0.20 -0.08 -0.13 -0.26 0.16 23 1 -0.01 0.02 -0.01 0.03 -0.31 0.16 -0.01 0.38 -0.19 24 1 0.00 -0.01 0.00 0.27 -0.24 -0.24 -0.38 0.32 0.31 43 44 45 A A A Frequencies -- 1244.2073 1247.4339 1255.8943 Red. masses -- 1.0958 1.0811 1.4035 Frc consts -- 0.9995 0.9912 1.3043 IR Inten -- 13.4138 26.3593 28.8848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.01 2 6 0.01 0.01 0.00 0.02 0.00 0.01 -0.01 0.03 0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.11 0.03 -0.06 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 -0.08 0.08 5 1 0.03 -0.17 0.01 -0.02 0.07 -0.01 0.04 0.15 -0.04 6 1 -0.11 -0.05 -0.03 -0.06 -0.02 -0.02 -0.10 -0.14 0.04 7 1 -0.02 -0.01 0.01 -0.04 -0.01 0.02 -0.46 -0.07 0.08 8 1 0.00 0.01 0.00 -0.03 0.00 0.01 -0.45 0.02 0.12 9 1 -0.03 0.02 0.01 -0.02 0.04 -0.02 -0.18 0.37 -0.23 10 1 -0.04 -0.02 -0.02 -0.04 0.02 -0.03 -0.23 0.29 -0.28 11 6 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.02 0.01 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 17 6 0.02 -0.01 0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.49 0.17 -0.33 0.08 -0.02 0.07 0.01 -0.02 -0.01 19 1 0.11 -0.33 0.00 0.01 0.06 -0.01 -0.03 -0.01 0.00 20 1 0.16 0.33 -0.53 -0.02 -0.05 0.06 -0.01 -0.02 0.03 21 6 0.00 0.00 0.01 0.01 -0.03 0.06 0.00 0.00 -0.01 22 1 0.01 0.01 -0.10 0.06 0.01 -0.68 0.00 0.01 0.09 23 1 -0.07 0.04 -0.03 -0.49 0.27 -0.24 0.09 0.00 0.02 24 1 0.05 0.01 0.01 0.31 0.09 0.12 -0.04 0.01 0.00 46 47 48 A A A Frequencies -- 1268.0864 1281.8974 1298.4765 Red. masses -- 1.9087 1.4226 1.3418 Frc consts -- 1.8084 1.3774 1.3329 IR Inten -- 158.9391 20.8164 74.5776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 0.04 -0.15 0.02 -0.01 0.03 -0.01 2 6 0.07 0.05 0.03 0.00 0.02 0.05 0.10 0.07 0.02 3 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.02 0.00 -0.02 4 6 0.03 0.03 -0.01 0.04 0.05 -0.01 0.01 0.01 -0.01 5 1 0.00 -0.43 0.03 -0.19 0.62 -0.06 -0.12 0.28 -0.03 6 1 -0.44 -0.16 -0.13 -0.21 -0.03 -0.05 -0.14 -0.12 -0.01 7 1 0.04 0.00 -0.03 -0.04 0.09 -0.39 0.13 -0.11 0.45 8 1 0.12 0.13 -0.06 0.04 0.50 -0.06 0.14 -0.41 -0.02 9 1 -0.15 0.06 0.18 0.05 -0.01 0.02 -0.25 0.07 0.30 10 1 -0.23 -0.27 -0.01 -0.02 -0.15 0.07 -0.34 -0.25 -0.06 11 6 -0.01 0.13 0.17 -0.01 -0.01 -0.03 0.00 -0.05 -0.06 12 6 -0.05 -0.03 0.02 -0.02 -0.02 0.01 -0.04 -0.05 0.02 13 8 0.00 0.00 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.02 16 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 17 6 -0.01 0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 18 1 0.25 -0.29 -0.09 -0.07 0.11 0.06 -0.08 0.13 0.08 19 1 -0.07 -0.02 0.01 0.00 0.02 -0.01 -0.02 0.10 0.00 20 1 -0.10 -0.29 0.12 0.03 0.11 0.00 0.04 0.14 0.03 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.03 0.05 0.01 0.03 0.02 0.03 0.06 0.04 23 1 0.06 0.05 -0.01 0.04 0.01 0.00 0.08 0.03 0.01 24 1 -0.01 0.04 0.03 0.01 0.01 0.01 0.03 0.02 0.02 49 50 51 A A A Frequencies -- 1299.5070 1324.2704 1335.8856 Red. masses -- 1.3049 2.4035 1.3083 Frc consts -- 1.2983 2.4834 1.3756 IR Inten -- 16.0623 1.3659 44.1826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.01 -0.06 0.15 -0.06 -0.01 0.02 -0.02 2 6 -0.02 -0.04 -0.01 0.20 0.08 0.01 0.06 0.03 0.01 3 6 0.03 -0.04 0.04 0.03 -0.11 0.07 0.01 -0.02 0.01 4 6 0.04 -0.01 -0.01 -0.13 -0.03 0.04 -0.03 -0.01 0.01 5 1 0.06 -0.18 0.01 -0.07 -0.08 0.00 -0.02 -0.05 0.00 6 1 0.16 0.05 0.05 -0.17 -0.20 -0.02 -0.07 -0.08 -0.01 7 1 -0.11 0.06 -0.39 -0.13 -0.02 -0.24 -0.03 -0.01 -0.04 8 1 -0.06 0.38 0.02 0.02 0.36 0.02 0.01 0.08 0.00 9 1 -0.35 0.11 0.42 0.19 -0.16 -0.22 0.05 -0.03 -0.07 10 1 -0.42 -0.27 -0.13 0.27 0.24 0.10 0.07 0.06 0.02 11 6 0.00 -0.03 -0.03 0.01 -0.03 -0.03 0.00 0.01 0.01 12 6 0.02 0.01 -0.01 -0.06 -0.05 0.02 -0.05 -0.05 0.02 13 8 0.00 -0.02 0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 14 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 16 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.04 0.05 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 18 1 -0.03 0.05 0.03 -0.02 0.03 0.02 -0.07 0.14 0.11 19 1 -0.01 0.06 0.00 -0.01 0.04 0.00 -0.04 0.18 0.00 20 1 0.01 0.05 0.01 0.01 0.04 0.01 0.04 0.17 0.08 21 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.06 0.05 0.02 22 1 -0.01 -0.02 -0.02 0.14 0.29 0.10 -0.22 -0.46 -0.12 23 1 -0.03 -0.02 0.00 0.29 0.19 -0.01 -0.43 -0.30 0.03 24 1 -0.01 -0.01 -0.01 0.21 0.14 0.16 -0.38 -0.23 -0.27 52 53 54 A A A Frequencies -- 1337.8068 1810.4150 1819.3712 Red. masses -- 1.3031 12.6940 12.3324 Frc consts -- 1.3741 24.5135 24.0515 IR Inten -- 87.3326 262.4681 519.6979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.01 -0.09 -0.01 -0.01 0.01 0.00 2 6 0.03 0.02 0.00 -0.01 -0.02 -0.01 -0.05 -0.04 -0.06 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.05 0.17 -0.02 0.01 0.11 0.02 0.01 -0.05 -0.01 6 1 -0.01 -0.04 0.01 -0.05 -0.01 -0.01 -0.17 -0.10 0.05 7 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.01 -0.03 8 1 0.02 0.02 0.00 0.01 -0.01 -0.01 0.02 0.03 -0.03 9 1 -0.02 -0.01 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 10 1 -0.03 -0.02 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 11 6 0.01 -0.06 -0.07 -0.13 0.62 -0.48 0.02 -0.12 0.11 12 6 -0.02 -0.03 0.01 0.08 0.01 0.15 0.33 0.00 0.71 13 8 0.00 0.01 -0.01 0.08 -0.38 0.35 -0.02 0.08 -0.07 14 8 0.00 0.00 0.00 -0.04 0.01 -0.10 -0.19 0.03 -0.47 15 8 0.00 0.04 0.06 0.00 -0.02 0.03 0.00 0.00 -0.01 16 8 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 17 6 -0.01 0.07 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 18 1 0.18 -0.40 -0.30 -0.02 -0.02 -0.06 0.01 0.01 0.02 19 1 0.13 -0.53 -0.01 0.02 -0.12 -0.02 0.00 0.02 0.00 20 1 -0.11 -0.47 -0.23 0.00 -0.02 -0.05 0.00 0.00 0.01 21 6 0.02 0.02 0.01 0.00 0.00 0.01 0.01 0.01 0.02 22 1 -0.07 -0.14 -0.04 0.00 -0.01 0.00 -0.02 -0.04 0.03 23 1 -0.13 -0.09 0.01 0.00 0.00 0.01 -0.01 -0.06 0.02 24 1 -0.12 -0.07 -0.09 -0.03 -0.02 -0.01 -0.08 -0.07 -0.05 55 56 57 A A A Frequencies -- 2674.0483 2674.6103 2674.9089 Red. masses -- 1.0896 1.0811 1.0907 Frc consts -- 4.5905 4.5566 4.5982 IR Inten -- 67.0328 32.4100 27.9434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.01 -0.01 -0.03 -0.04 0.00 0.00 -0.01 4 6 0.00 -0.01 -0.01 0.00 0.03 0.03 0.00 0.00 0.00 5 1 -0.02 -0.01 -0.08 0.06 0.04 0.22 0.01 0.00 0.02 6 1 -0.03 0.03 0.06 0.09 -0.10 -0.17 0.02 -0.02 -0.03 7 1 0.02 -0.13 -0.03 -0.05 0.41 0.08 -0.01 0.05 0.01 8 1 -0.05 -0.01 -0.17 0.15 0.02 0.52 0.02 0.00 0.07 9 1 0.09 0.07 0.05 -0.25 -0.22 -0.14 -0.03 -0.03 -0.02 10 1 -0.07 0.06 0.12 0.21 -0.17 -0.33 0.03 -0.02 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.03 -0.01 0.01 18 1 0.38 0.44 -0.35 0.11 0.12 -0.10 0.16 0.19 -0.15 19 1 -0.05 -0.01 -0.04 -0.01 0.00 -0.02 -0.02 0.00 -0.03 20 1 0.54 -0.16 0.09 0.15 -0.04 0.02 0.22 -0.07 0.04 21 6 -0.02 0.01 0.02 -0.01 0.01 0.01 0.05 -0.04 -0.05 22 1 0.19 -0.10 0.02 0.13 -0.07 0.02 -0.52 0.27 -0.06 23 1 0.05 -0.09 -0.22 0.04 -0.07 -0.15 -0.15 0.27 0.62 24 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.03 -0.06 0.02 58 59 60 A A A Frequencies -- 2688.5870 2689.3480 2692.3690 Red. masses -- 1.0919 1.0920 1.0771 Frc consts -- 4.6503 4.6535 4.6000 IR Inten -- 13.7435 116.1571 8.9744 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 -0.01 -0.01 -0.05 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 0.01 0.03 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 5 1 0.01 0.01 0.04 -0.01 -0.01 -0.05 0.18 0.12 0.70 6 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 7 1 0.00 -0.02 0.00 0.00 0.03 0.01 0.04 -0.34 -0.07 8 1 -0.01 0.00 -0.02 0.01 0.00 0.04 -0.13 -0.02 -0.42 9 1 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.17 -0.14 -0.09 10 1 0.01 -0.01 -0.01 -0.02 0.01 0.03 0.14 -0.12 -0.22 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 -0.04 0.03 -0.02 0.06 0.00 0.00 0.01 18 1 -0.11 -0.10 0.07 0.21 0.19 -0.14 0.03 0.03 -0.02 19 1 0.09 0.01 0.37 -0.16 -0.01 -0.65 -0.02 0.00 -0.07 20 1 0.26 -0.06 0.01 -0.42 0.10 -0.02 -0.05 0.01 0.00 21 6 0.02 -0.04 0.06 0.01 -0.02 0.04 0.00 0.00 0.00 22 1 -0.39 0.19 0.00 -0.22 0.11 0.00 0.01 0.00 0.00 23 1 0.09 -0.15 -0.26 0.06 -0.09 -0.16 0.00 0.00 0.00 24 1 0.02 0.48 -0.47 0.01 0.28 -0.27 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2696.5594 2710.3015 2756.2621 Red. masses -- 1.0756 1.0778 1.0233 Frc consts -- 4.6080 4.6647 4.5801 IR Inten -- 24.7966 272.7739 34.5610 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.01 -0.01 -0.04 0.00 0.00 0.00 2 6 0.02 -0.02 -0.04 0.02 -0.02 -0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.01 -0.01 4 6 0.00 0.03 0.04 0.00 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.09 -0.06 -0.35 0.13 0.09 0.49 0.00 0.00 0.00 6 1 -0.30 0.31 0.57 -0.28 0.29 0.53 0.00 0.00 0.00 7 1 0.01 -0.07 -0.01 -0.03 0.19 0.04 0.02 -0.15 -0.04 8 1 -0.03 -0.01 -0.11 0.09 0.01 0.29 0.03 0.01 0.11 9 1 -0.27 -0.23 -0.15 0.16 0.14 0.09 -0.07 -0.06 -0.04 10 1 0.21 -0.17 -0.33 -0.15 0.13 0.24 -0.03 0.04 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.01 0.01 0.00 0.00 0.00 0.00 0.11 0.11 -0.10 19 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.06 0.00 0.21 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.05 -0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.46 0.25 -0.03 23 1 0.00 0.00 0.01 -0.01 0.01 0.02 0.12 -0.19 -0.43 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.40 64 65 66 A A A Frequencies -- 2756.3139 2757.9776 2759.3928 Red. masses -- 1.0266 1.0407 1.0520 Frc consts -- 4.5951 4.6640 4.7193 IR Inten -- 47.4872 24.3822 44.3738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.02 0.01 4 6 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.05 0.01 -0.01 5 1 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 7 1 -0.03 0.28 0.08 -0.06 0.59 0.16 -0.04 0.35 0.09 8 1 -0.06 -0.02 -0.21 -0.13 -0.05 -0.45 -0.08 -0.03 -0.27 9 1 0.12 0.12 0.08 0.19 0.18 0.13 -0.44 -0.41 -0.29 10 1 0.06 -0.07 -0.12 0.10 -0.10 -0.18 -0.25 0.25 0.45 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.28 0.29 -0.24 -0.11 -0.11 0.10 0.01 0.01 -0.01 19 1 0.14 0.00 0.52 -0.06 0.00 -0.21 0.01 0.00 0.02 20 1 -0.48 0.12 -0.06 0.19 -0.05 0.03 -0.02 0.01 0.00 21 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.11 -0.06 0.01 -0.18 0.10 -0.01 0.02 -0.01 0.00 23 1 -0.03 0.05 0.11 0.05 -0.08 -0.17 -0.01 0.01 0.02 24 1 0.00 0.10 -0.10 0.00 -0.16 0.16 0.00 0.02 -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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 172.07356 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1713.648721997.153912789.02410 X 0.98849 0.14913 -0.02554 Y -0.14819 0.98833 0.03522 Z 0.03049 -0.03103 0.99905 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05054 0.04337 0.03106 Rotational constants (GHZ): 1.05316 0.90366 0.64709 Zero-point vibrational energy 470262.8 (Joules/Mol) 112.39551 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.86 45.10 52.11 64.99 95.21 (Kelvin) 105.68 180.01 233.02 246.37 294.35 406.62 417.29 450.96 525.35 651.84 801.95 843.52 943.48 970.93 1095.35 1163.86 1227.14 1276.12 1422.95 1438.68 1479.63 1498.35 1503.36 1536.67 1537.71 1556.63 1586.46 1598.29 1605.99 1610.89 1619.74 1664.02 1700.50 1718.51 1767.35 1780.45 1782.24 1790.13 1794.78 1806.95 1824.49 1844.36 1868.22 1869.70 1905.33 1922.04 1924.80 2604.78 2617.67 3847.35 3848.16 3848.59 3868.27 3869.37 3873.71 3879.74 3899.51 3965.64 3965.72 3968.11 3970.15 Zero-point correction= 0.179114 (Hartree/Particle) Thermal correction to Energy= 0.192840 Thermal correction to Enthalpy= 0.193784 Thermal correction to Gibbs Free Energy= 0.135525 Sum of electronic and zero-point Energies= -0.090707 Sum of electronic and thermal Energies= -0.076981 Sum of electronic and thermal Enthalpies= -0.076036 Sum of electronic and thermal Free Energies= -0.134295 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.009 46.554 122.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.336 Rotational 0.889 2.981 30.635 Vibrational 119.231 40.592 50.645 Vibration 1 0.593 1.984 5.890 Vibration 2 0.594 1.983 5.742 Vibration 3 0.594 1.982 5.456 Vibration 4 0.595 1.979 5.018 Vibration 5 0.598 1.970 4.264 Vibration 6 0.599 1.967 4.059 Vibration 7 0.610 1.928 3.020 Vibration 8 0.622 1.889 2.527 Vibration 9 0.626 1.878 2.422 Vibration 10 0.640 1.833 2.092 Vibration 11 0.682 1.706 1.518 Vibration 12 0.686 1.692 1.474 Vibration 13 0.701 1.648 1.344 Vibration 14 0.738 1.544 1.100 Vibration 15 0.812 1.354 0.787 Vibration 16 0.913 1.124 0.529 Vibration 17 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.460346D-62 -62.336916 -143.536053 Total V=0 0.112064D+21 20.049466 46.165602 Vib (Bot) 0.469158D-76 -76.328681 -175.753284 Vib (Bot) 1 0.711750D+01 0.852328 1.962557 Vib (Bot) 2 0.660429D+01 0.819826 1.887720 Vib (Bot) 3 0.571441D+01 0.756972 1.742992 Vib (Bot) 4 0.457853D+01 0.660726 1.521377 Vib (Bot) 5 0.311831D+01 0.493919 1.137290 Vib (Bot) 6 0.280664D+01 0.448187 1.031989 Vib (Bot) 7 0.163138D+01 0.212555 0.489426 Vib (Bot) 8 0.124749D+01 0.096039 0.221138 Vib (Bot) 9 0.117640D+01 0.070556 0.162461 Vib (Bot) 10 0.972930D+00 -0.011918 -0.027443 Vib (Bot) 11 0.679345D+00 -0.167909 -0.386626 Vib (Bot) 12 0.659344D+00 -0.180888 -0.416509 Vib (Bot) 13 0.602093D+00 -0.220336 -0.507343 Vib (Bot) 14 0.500247D+00 -0.300815 -0.692653 Vib (Bot) 15 0.377575D+00 -0.422996 -0.973985 Vib (Bot) 16 0.279554D+00 -0.553534 -1.274560 Vib (Bot) 17 0.258282D+00 -0.587906 -1.353704 Vib (V=0) 0.114209D+07 6.057701 13.948371 Vib (V=0) 1 0.763504D+01 0.882811 2.032748 Vib (V=0) 2 0.712319D+01 0.852675 1.963356 Vib (V=0) 3 0.623625D+01 0.794923 1.830378 Vib (V=0) 4 0.510575D+01 0.708059 1.630367 Vib (V=0) 5 0.365814D+01 0.563260 1.296954 Vib (V=0) 6 0.335083D+01 0.525153 1.209209 Vib (V=0) 7 0.220628D+01 0.343661 0.791309 Vib (V=0) 8 0.184397D+01 0.265753 0.611919 Vib (V=0) 9 0.177825D+01 0.249993 0.575630 Vib (V=0) 10 0.159389D+01 0.202458 0.466177 Vib (V=0) 11 0.134351D+01 0.128241 0.295286 Vib (V=0) 12 0.132749D+01 0.123030 0.283288 Vib (V=0) 13 0.128263D+01 0.108103 0.248916 Vib (V=0) 14 0.120728D+01 0.081809 0.188371 Vib (V=0) 15 0.112655D+01 0.051750 0.119159 Vib (V=0) 16 0.107284D+01 0.030537 0.070313 Vib (V=0) 17 0.106277D+01 0.026439 0.060878 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887210D+08 7.948026 18.301007 Rotational 0.110596D+07 6.043739 13.916224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000272 0.000000898 -0.000001513 2 6 -0.000000160 -0.000000179 0.000000335 3 6 -0.000000271 0.000001178 0.000001920 4 6 0.000000904 -0.000002512 0.000000201 5 1 -0.000000053 0.000000108 0.000001119 6 1 -0.000000195 0.000000028 -0.000000330 7 1 0.000000117 -0.000000127 -0.000000997 8 1 -0.000000232 -0.000000546 -0.000000797 9 1 -0.000000445 0.000000521 0.000000515 10 1 -0.000000686 0.000000432 -0.000000124 11 6 -0.000001107 -0.000000344 0.000000594 12 6 0.000000409 -0.000000138 0.000000961 13 8 0.000001466 0.000001608 0.000000148 14 8 0.000000050 0.000000190 -0.000000095 15 8 0.000001098 0.000000393 -0.000000489 16 8 0.000001131 -0.000001835 0.000002406 17 6 -0.000003049 -0.000003016 -0.000001986 18 1 0.000000402 0.000001000 -0.000000032 19 1 0.000001059 0.000000906 0.000000337 20 1 0.000001062 0.000000205 0.000000154 21 6 -0.000001748 0.000003376 -0.000003589 22 1 0.000000966 -0.000000767 -0.000000116 23 1 -0.000000445 -0.000000336 0.000000628 24 1 0.000000000 -0.000001046 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002898 RMS 0.000000627 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 --- 0.00016 0.00020 0.00097 0.00183 0.00220 Eigenvalues --- 0.01476 0.01554 0.01595 0.01661 0.02771 Eigenvalues --- 0.03221 0.03304 0.03477 0.03500 0.03702 Eigenvalues --- 0.03985 0.04168 0.04392 0.04644 0.04683 Eigenvalues --- 0.04958 0.05095 0.05997 0.06008 0.06045 Eigenvalues --- 0.06065 0.06784 0.06807 0.09436 0.11393 Eigenvalues --- 0.11416 0.13455 0.14065 0.14269 0.14284 Eigenvalues --- 0.14873 0.14894 0.15348 0.16899 0.17593 Eigenvalues --- 0.21230 0.21475 0.22996 0.23207 0.25395 Eigenvalues --- 0.25541 0.25700 0.25900 0.25911 0.26070 Eigenvalues --- 0.26298 0.26322 0.27685 0.27707 0.28471 Eigenvalues --- 0.29323 0.29634 0.35888 0.36504 0.37452 Eigenvalues --- 0.39745 0.43974 0.50091 0.50281 0.91960 Eigenvalues --- 0.92115 Angle between quadratic step and forces= 78.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94416 0.00000 0.00000 0.00000 0.00000 2.94416 R2 2.93226 0.00000 0.00000 -0.00001 -0.00001 2.93226 R3 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 R4 2.84919 0.00000 0.00000 0.00000 0.00000 2.84919 R5 2.93077 0.00000 0.00000 0.00000 0.00000 2.93077 R6 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 R7 2.84929 0.00000 0.00000 0.00000 0.00000 2.84929 R8 2.91648 0.00000 0.00000 0.00000 0.00000 2.91648 R9 2.06953 0.00000 0.00000 0.00000 0.00000 2.06954 R10 2.08171 0.00000 0.00000 -0.00001 -0.00001 2.08170 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 R13 2.28195 0.00000 0.00000 0.00000 0.00000 2.28195 R14 2.60124 0.00000 0.00000 0.00000 0.00000 2.60124 R15 2.27929 0.00000 0.00000 0.00000 0.00000 2.27929 R16 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R17 2.74639 0.00000 0.00000 0.00000 0.00000 2.74639 R18 2.74499 0.00000 0.00000 -0.00001 -0.00001 2.74498 R19 2.06934 0.00000 0.00000 0.00000 0.00000 2.06933 R20 2.07006 0.00000 0.00000 0.00001 0.00001 2.07007 R21 2.06716 0.00000 0.00000 0.00000 0.00000 2.06715 R22 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R23 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R24 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A1 1.56515 0.00000 0.00000 0.00000 0.00000 1.56515 A2 1.94672 0.00000 0.00000 0.00000 0.00000 1.94673 A3 2.06441 0.00000 0.00000 0.00000 0.00000 2.06440 A4 1.97893 0.00000 0.00000 0.00001 0.00001 1.97894 A5 2.02620 0.00000 0.00000 -0.00001 -0.00001 2.02619 A6 1.87265 0.00000 0.00000 0.00000 0.00000 1.87264 A7 1.56691 0.00000 0.00000 0.00000 0.00000 1.56691 A8 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A9 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 A10 1.99017 0.00000 0.00000 0.00000 0.00000 1.99017 A11 1.98644 0.00000 0.00000 0.00000 0.00000 1.98644 A12 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A13 1.57509 0.00000 0.00000 0.00000 0.00000 1.57509 A14 1.99652 0.00000 0.00000 -0.00001 -0.00001 1.99651 A15 1.98848 0.00000 0.00000 0.00000 0.00000 1.98849 A16 2.01285 0.00000 0.00000 -0.00001 -0.00001 2.01284 A17 1.99836 0.00000 0.00000 0.00001 0.00001 1.99836 A18 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A19 1.57585 0.00000 0.00000 0.00000 0.00000 1.57585 A20 1.99510 0.00000 0.00000 0.00001 0.00001 1.99511 A21 1.99142 0.00000 0.00000 0.00000 0.00000 1.99142 A22 2.01222 0.00000 0.00000 0.00000 0.00000 2.01223 A23 1.99056 0.00000 0.00000 0.00000 0.00000 1.99056 A24 1.88790 0.00000 0.00000 -0.00001 -0.00001 1.88789 A25 2.22225 0.00000 0.00000 0.00000 0.00000 2.22225 A26 1.93449 0.00000 0.00000 0.00000 0.00000 1.93449 A27 2.12601 0.00000 0.00000 0.00000 0.00000 2.12600 A28 2.25861 0.00000 0.00000 0.00000 0.00000 2.25861 A29 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A30 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A31 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 A32 2.04154 0.00000 0.00000 0.00000 0.00000 2.04154 A33 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A34 1.78916 0.00000 0.00000 -0.00001 -0.00001 1.78915 A35 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 A36 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A37 1.93307 0.00000 0.00000 0.00001 0.00001 1.93308 A38 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A39 1.89837 0.00000 0.00000 0.00001 0.00001 1.89838 A40 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A41 1.78990 0.00000 0.00000 0.00001 0.00001 1.78990 A42 1.93423 0.00000 0.00000 0.00000 0.00000 1.93423 A43 1.95577 0.00000 0.00000 -0.00001 -0.00001 1.95576 A44 1.95530 0.00000 0.00000 -0.00001 -0.00001 1.95529 D1 -0.01329 0.00000 0.00000 -0.00001 -0.00001 -0.01330 D2 -2.03640 0.00000 0.00000 -0.00001 -0.00001 -2.03641 D3 2.03092 0.00000 0.00000 -0.00001 -0.00001 2.03091 D4 1.99588 0.00000 0.00000 0.00000 0.00000 1.99588 D5 -0.02723 0.00000 0.00000 0.00000 0.00000 -0.02723 D6 -2.24309 0.00000 0.00000 0.00000 0.00000 -2.24309 D7 -2.10355 0.00000 0.00000 0.00000 0.00000 -2.10355 D8 2.15652 0.00000 0.00000 0.00000 0.00000 2.15652 D9 -0.05934 0.00000 0.00000 0.00000 0.00000 -0.05934 D10 0.01336 0.00000 0.00000 0.00001 0.00001 0.01337 D11 2.07468 0.00000 0.00000 0.00002 0.00002 2.07470 D12 -2.02277 0.00000 0.00000 0.00001 0.00001 -2.02277 D13 -1.96629 0.00000 0.00000 0.00000 0.00000 -1.96628 D14 0.09504 0.00000 0.00000 0.00001 0.00001 0.09505 D15 2.28077 0.00000 0.00000 0.00000 0.00000 2.28077 D16 2.13666 0.00000 0.00000 0.00001 0.00001 2.13666 D17 -2.08521 0.00000 0.00000 0.00001 0.00001 -2.08519 D18 0.10052 0.00000 0.00000 0.00000 0.00000 0.10053 D19 -2.00416 0.00000 0.00000 -0.00001 -0.00001 -2.00417 D20 1.16910 0.00000 0.00000 -0.00002 -0.00002 1.16909 D21 2.44898 0.00000 0.00000 -0.00001 -0.00001 2.44897 D22 -0.66094 0.00000 0.00000 -0.00001 -0.00001 -0.66096 D23 0.21535 0.00000 0.00000 -0.00001 -0.00001 0.21534 D24 -2.89457 0.00000 0.00000 -0.00001 -0.00001 -2.89459 D25 0.01336 0.00000 0.00000 0.00001 0.00001 0.01338 D26 -2.04863 0.00000 0.00000 0.00002 0.00002 -2.04860 D27 2.05717 0.00000 0.00000 0.00002 0.00002 2.05719 D28 2.00129 0.00000 0.00000 0.00001 0.00001 2.00129 D29 -0.06070 0.00000 0.00000 0.00002 0.00002 -0.06069 D30 -2.23810 0.00000 0.00000 0.00002 0.00002 -2.23808 D31 -2.09750 0.00000 0.00000 0.00001 0.00001 -2.09749 D32 2.12370 0.00000 0.00000 0.00002 0.00002 2.12371 D33 -0.05370 0.00000 0.00000 0.00002 0.00002 -0.05368 D34 -1.97445 0.00000 0.00000 -0.00001 -0.00001 -1.97445 D35 1.21751 0.00000 0.00000 0.00000 0.00000 1.21751 D36 -0.17006 0.00000 0.00000 -0.00001 -0.00001 -0.17007 D37 3.02190 0.00000 0.00000 0.00000 0.00000 3.02190 D38 2.06518 0.00000 0.00000 -0.00001 -0.00001 2.06517 D39 -1.02604 0.00000 0.00000 0.00000 0.00000 -1.02605 D40 -0.01342 0.00000 0.00000 -0.00001 -0.00001 -0.01343 D41 -2.05965 0.00000 0.00000 -0.00002 -0.00002 -2.05967 D42 2.02348 0.00000 0.00000 -0.00001 -0.00001 2.02347 D43 2.03417 0.00000 0.00000 -0.00002 -0.00002 2.03415 D44 -0.01206 0.00000 0.00000 -0.00003 -0.00003 -0.01209 D45 -2.21211 0.00000 0.00000 -0.00002 -0.00002 -2.21213 D46 -2.04845 0.00000 0.00000 -0.00002 -0.00002 -2.04847 D47 2.18850 0.00000 0.00000 -0.00003 -0.00003 2.18848 D48 -0.01155 0.00000 0.00000 -0.00001 -0.00001 -0.01157 D49 3.13622 0.00000 0.00000 -0.00001 -0.00001 3.13621 D50 0.02426 0.00000 0.00000 -0.00001 -0.00001 0.02425 D51 3.12841 0.00000 0.00000 0.00000 0.00000 3.12842 D52 0.03276 0.00000 0.00000 0.00001 0.00001 0.03276 D53 0.83532 0.00000 0.00000 0.00004 0.00004 0.83535 D54 2.92041 0.00000 0.00000 0.00003 0.00003 2.92044 D55 -1.28812 0.00000 0.00000 0.00002 0.00002 -1.28810 D56 -1.28881 0.00000 0.00000 0.00009 0.00009 -1.28872 D57 0.83556 0.00000 0.00000 0.00010 0.00010 0.83566 D58 2.92063 0.00000 0.00000 0.00009 0.00009 2.92072 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.456228D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.558 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5517 -DE/DX = 0.0 ! ! R3 R(1,5) 1.114 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5077 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5509 -DE/DX = 0.0 ! ! R6 R(2,6) 1.112 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5433 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,8) 1.1016 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0952 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1 -DE/DX = 0.0 ! ! R13 R(11,13) 1.2076 -DE/DX = 0.0 ! ! R14 R(11,15) 1.3765 -DE/DX = 0.0 ! ! R15 R(12,14) 1.2061 -DE/DX = 0.0 ! ! R16 R(12,16) 1.378 -DE/DX = 0.0 ! ! R17 R(15,17) 1.4533 -DE/DX = 0.0 ! ! R18 R(16,21) 1.4526 -DE/DX = 0.0 ! ! R19 R(17,18) 1.095 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0954 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0939 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0939 -DE/DX = 0.0 ! ! R23 R(21,23) 1.0949 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.6765 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.5389 -DE/DX = 0.0 ! ! A3 A(2,1,11) 118.2817 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.3843 -DE/DX = 0.0 ! ! A5 A(4,1,11) 116.0927 -DE/DX = 0.0 ! ! A6 A(5,1,11) 107.2947 -DE/DX = 0.0 ! ! A7 A(1,2,3) 89.7775 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.8146 -DE/DX = 0.0 ! ! A9 A(1,2,12) 118.1628 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.0286 -DE/DX = 0.0 ! ! A11 A(3,2,12) 113.8147 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.4648 -DE/DX = 0.0 ! ! A13 A(2,3,4) 90.2463 -DE/DX = 0.0 ! ! A14 A(2,3,7) 114.392 -DE/DX = 0.0 ! ! A15 A(2,3,8) 113.9317 -DE/DX = 0.0 ! ! A16 A(4,3,7) 115.3279 -DE/DX = 0.0 ! ! A17 A(4,3,8) 114.4975 -DE/DX = 0.0 ! ! A18 A(7,3,8) 107.8804 -DE/DX = 0.0 ! ! A19 A(1,4,3) 90.2895 -DE/DX = 0.0 ! ! A20 A(1,4,9) 114.3107 -DE/DX = 0.0 ! ! A21 A(1,4,10) 114.0998 -DE/DX = 0.0 ! ! A22 A(3,4,9) 115.292 -DE/DX = 0.0 ! ! A23 A(3,4,10) 114.0504 -DE/DX = 0.0 ! ! A24 A(9,4,10) 108.169 -DE/DX = 0.0 ! ! A25 A(1,11,13) 127.3255 -DE/DX = 0.0 ! ! A26 A(1,11,15) 110.8382 -DE/DX = 0.0 ! ! A27 A(13,11,15) 121.8112 -DE/DX = 0.0 ! ! A28 A(2,12,14) 129.409 -DE/DX = 0.0 ! ! A29 A(2,12,16) 108.4306 -DE/DX = 0.0 ! ! A30 A(14,12,16) 122.0975 -DE/DX = 0.0 ! ! A31 A(11,15,17) 116.6841 -DE/DX = 0.0 ! ! A32 A(12,16,21) 116.9716 -DE/DX = 0.0 ! ! A33 A(15,17,18) 110.2933 -DE/DX = 0.0 ! ! A34 A(15,17,19) 102.5115 -DE/DX = 0.0 ! ! A35 A(15,17,20) 108.7905 -DE/DX = 0.0 ! ! A36 A(18,17,19) 112.0427 -DE/DX = 0.0 ! ! A37 A(18,17,20) 110.7565 -DE/DX = 0.0 ! ! A38 A(19,17,20) 112.1134 -DE/DX = 0.0 ! ! A39 A(16,21,22) 108.7686 -DE/DX = 0.0 ! ! A40 A(16,21,23) 110.2702 -DE/DX = 0.0 ! ! A41 A(16,21,24) 102.5535 -DE/DX = 0.0 ! ! A42 A(22,21,23) 110.823 -DE/DX = 0.0 ! ! A43 A(22,21,24) 112.0576 -DE/DX = 0.0 ! ! A44 A(23,21,24) 112.0307 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.7616 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -116.6774 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 116.3631 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 114.3557 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -1.5601 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -128.5197 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -120.5246 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 123.5596 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) -3.3999 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.7653 -DE/DX = 0.0 ! ! D11 D(2,1,4,9) 118.8704 -DE/DX = 0.0 ! ! D12 D(2,1,4,10) -115.8964 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -112.6599 -DE/DX = 0.0 ! ! D14 D(5,1,4,9) 5.4452 -DE/DX = 0.0 ! ! D15 D(5,1,4,10) 130.6784 -DE/DX = 0.0 ! ! D16 D(11,1,4,3) 122.4213 -DE/DX = 0.0 ! ! D17 D(11,1,4,9) -119.4736 -DE/DX = 0.0 ! ! D18 D(11,1,4,10) 5.7597 -DE/DX = 0.0 ! ! D19 D(2,1,11,13) -114.8298 -DE/DX = 0.0 ! ! D20 D(2,1,11,15) 66.9845 -DE/DX = 0.0 ! ! D21 D(4,1,11,13) 140.3163 -DE/DX = 0.0 ! ! D22 D(4,1,11,15) -37.8693 -DE/DX = 0.0 ! ! D23 D(5,1,11,13) 12.3389 -DE/DX = 0.0 ! ! D24 D(5,1,11,15) -165.8467 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.7657 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -117.3776 -DE/DX = 0.0 ! ! D27 D(1,2,3,8) 117.867 -DE/DX = 0.0 ! ! D28 D(6,2,3,4) 114.6653 -DE/DX = 0.0 ! ! D29 D(6,2,3,7) -3.478 -DE/DX = 0.0 ! ! D30 D(6,2,3,8) -128.2334 -DE/DX = 0.0 ! ! D31 D(12,2,3,4) -120.1779 -DE/DX = 0.0 ! ! D32 D(12,2,3,7) 121.6788 -DE/DX = 0.0 ! ! D33 D(12,2,3,8) -3.0766 -DE/DX = 0.0 ! ! D34 D(1,2,12,14) -113.1275 -DE/DX = 0.0 ! ! D35 D(1,2,12,16) 69.7584 -DE/DX = 0.0 ! ! D36 D(3,2,12,14) -9.7438 -DE/DX = 0.0 ! ! D37 D(3,2,12,16) 173.1421 -DE/DX = 0.0 ! ! D38 D(6,2,12,14) 118.3261 -DE/DX = 0.0 ! ! D39 D(6,2,12,16) -58.788 -DE/DX = 0.0 ! ! D40 D(2,3,4,1) -0.7688 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -118.0092 -DE/DX = 0.0 ! ! D42 D(2,3,4,10) 115.9368 -DE/DX = 0.0 ! ! D43 D(7,3,4,1) 116.5496 -DE/DX = 0.0 ! ! D44 D(7,3,4,9) -0.6908 -DE/DX = 0.0 ! ! D45 D(7,3,4,10) -126.7448 -DE/DX = 0.0 ! ! D46 D(8,3,4,1) -117.3675 -DE/DX = 0.0 ! ! D47 D(8,3,4,9) 125.392 -DE/DX = 0.0 ! ! D48 D(8,3,4,10) -0.662 -DE/DX = 0.0 ! ! D49 D(1,11,15,17) 179.6922 -DE/DX = 0.0 ! ! D50 D(13,11,15,17) 1.39 -DE/DX = 0.0 ! ! D51 D(2,12,16,21) 179.2449 -DE/DX = 0.0 ! ! D52 D(14,12,16,21) 1.8768 -DE/DX = 0.0 ! ! D53 D(11,15,17,18) 47.8601 -DE/DX = 0.0 ! ! D54 D(11,15,17,19) 167.3272 -DE/DX = 0.0 ! ! D55 D(11,15,17,20) -73.8039 -DE/DX = 0.0 ! ! D56 D(12,16,21,22) -73.8434 -DE/DX = 0.0 ! ! D57 D(12,16,21,23) 47.8742 -DE/DX = 0.0 ! ! D58 D(12,16,21,24) 167.3398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H12O4|PTH115|09-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.157630115,0.2347580648,0.098868187|C,0.397 0864133,0.1582963484,0.1645829026|C,0.4745334063,1.6960763389,-0.02119 18143|C,-1.0661379127,1.774957587,-0.0659022421|H,-1.554839141,-0.2836 570722,-0.8036615592|H,0.8185334265,-0.4222223979,-0.6850514255|H,0.98 67407815,2.01604325,-0.9347659025|H,0.9346021352,2.2261454655,0.827847 9405|H,-1.488274558,2.1540729606,-1.0027268839|H,-1.5102664086,2.34275 84345,0.7650225249|C,-1.9479045735,-0.2596038713,1.2839060522|C,1.0320 95868,-0.3335344174,1.4406166903|O,-2.6993870977,-1.2041357395,1.32029 96795|O,1.7133750013,0.2639320663,2.2366604096|O,-1.7431718518,0.54739 13421,2.3800991491|O,0.7669468673,-1.6797163425,1.5684790315|C,-2.4532 581626,0.1886727859,3.5963443296|H,-2.3370223445,-0.8804547591,3.80270 21026|H,-1.9588717637,0.8092757293,4.3515913069|H,-3.5092905959,0.4479 546572,3.4773033078|C,1.312159587,-2.3506149744,2.7358027048|H,2.39004 37832,-2.4764795037,2.5980023093|H,1.1004839856,-1.7706635071,3.639986 6155|H,0.78176926,-3.3092610052,2.728889384||Version=EM64W-G09RevD.01| State=1-A|HF=-0.2698202|RMSD=5.552e-010|RMSF=1.167e-006|ZeroPoint=0.17 91136|Thermal=0.1928396|Dipole=0.0540297,0.2615152,-0.1642587|DipoleDe riv=-0.2187608,-0.1083268,-0.0685488,-0.1244035,-0.3014422,-0.1082485, 0.0197264,-0.0277369,-0.3686706,-0.1963671,0.0028235,0.0323078,0.11301 92,-0.3702305,-0.0128144,-0.0058824,-0.0327368,-0.3232686,-0.2253584,- 0.1059223,0.0247443,-0.0980458,-0.1324351,-0.0249569,-0.0037921,0.0270 775,-0.3433303,-0.2108322,0.1321427,-0.0221221,0.0982046,-0.1530698,-0 .0175083,0.0444502,0.0102347,-0.3316893,0.1145967,0.0204014,0.0858534, 0.0115166,0.1215656,0.0992709,0.0638364,0.0504445,0.2209679,0.1329861, -0.0300304,-0.0691209,-0.0413365,0.1259186,0.0927723,-0.0640717,0.0581 764,0.2258046,0.1298133,0.0478139,-0.052862,0.0470262,0.1153345,-0.022 1453,-0.0361722,-0.0346619,0.1880177,0.1548587,0.0482999,0.0142442,0.0 471053,0.17869,0.0199085,0.0322442,0.040387,0.1765081,0.114894,-0.0440 573,0.0407335,-0.0421185,0.1258049,-0.0321773,0.0245801,-0.040985,0.19 20185,0.1411263,-0.0491418,-0.0110024,-0.0363688,0.1717038,0.0159802,- 0.0501832,0.0439063,0.1708393,1.0533631,0.6133656,0.1594494,0.5559594, 1.4221539,0.6821088,-0.2090586,0.3944384,1.4865126,0.9565865,0.4586278 ,0.2903605,0.2085773,2.0393845,-0.0896804,0.5327002,0.0743199,0.978176 3,-0.8219623,-0.4728766,-0.1284959,-0.3943293,-0.9725739,-0.2411823,0. 1157183,0.0121412,-0.6038819,-0.7523703,-0.3497316,-0.2479462,-0.14875 06,-0.8698732,-0.0659727,-0.3875461,-0.3107488,-0.7300237,-0.5015971,- 0.0251313,0.1565858,-0.1081732,-0.6098726,-0.2388554,0.1198873,-0.4013 163,-1.2422984,-0.4801986,0.0566981,-0.091135,-0.0148557,-1.3183754,0. 2071377,-0.1374229,0.4249243,-0.6152849,-0.1360754,-0.0062856,-0.31756 92,0.0648851,-0.3205943,-0.2081998,-0.2507002,-0.0738032,0.154037,0.12 54854,-0.0033808,0.0227023,-0.0122735,0.1828971,-0.0421306,0.0287827,- 0.0203976,0.1175961,0.1308034,0.0085977,0.0985618,-0.0147306,0.1833794 ,0.0824009,0.0537647,0.0375422,0.1371919,0.2005752,-0.0355217,-0.00451 9,-0.0223662,0.1348919,0.0200512,0.012323,0.0172462,0.0730576,-0.19432 57,-0.2112575,0.1729434,-0.112779,-0.2118797,-0.2018199,0.1826376,-0.3 693078,0.0877457,0.2028621,-0.0379651,-0.0089352,-0.0140435,0.1241746, 0.0312668,-0.0107929,0.0329817,0.0840102,0.1321475,0.0114763,-0.022548 5,0.0067971,0.1155879,0.0417087,-0.0337032,0.0176006,0.174627,0.147736 4,0.0793744,-0.0537051,0.0314515,0.2188135,0.0130448,-0.0413084,0.0702 997,0.091332|Polar=64.4714334,12.3474141,79.4939102,4.4028335,-1.64774 06,72.7129109|HyperPolar=-0.0236092,-1.5714132,31.2937791,42.9184346,1 8.2123595,-18.0504659,2.7428276,-17.7032639,-52.949761,4.6873613|PG=C0 1 [X(C8H12O4)]|NImag=0||0.45597636,0.09253645,0.44607888,-0.03731204,- 0.00027593,0.45717994,-0.17444056,-0.00417651,-0.00246675,0.43273407,0 .01971701,-0.02801652,-0.00548923,-0.07529103,0.47152052,-0.00818857,- 0.00605476,-0.04876957,0.04249242,-0.01539135,0.45561157,-0.04611641,- 0.04507976,0.00228782,-0.03393363,-0.01967901,0.00459620,0.46073275,-0 .04859292,-0.03616500,0.00408918,-0.00161586,-0.18023308,0.01000778,0. 07722121,0.42209949,0.00509223,0.00561676,0.01258037,0.00092731,0.0130 0198,-0.05802212,-0.00973654,-0.00309235,0.42525471,-0.03146631,0.0039 3455,-0.00230521,-0.03612055,0.04427499,-0.00550023,-0.19843028,-0.000 44546,-0.00287022,0.44073160,-0.01412397,-0.18026675,0.00877136,0.0487 6652,-0.04607996,0.00792830,0.01709727,-0.03638741,-0.00132389,-0.0803 3932,0.43821095,0.00171689,0.01231622,-0.05905062,-0.00816824,0.009512 27,0.01187743,-0.00514451,-0.00167559,-0.05815439,0.01112885,-0.006808 90,0.42785228,-0.05466922,-0.02666401,-0.05098424,-0.02385175,-0.00895 603,-0.02122750,-0.00069509,-0.00067561,0.00048201,0.00239396,-0.00449 626,-0.00012253,0.07406431,-0.02730594,-0.07251487,-0.06573037,-0.0032 0069,0.00313016,0.00085094,-0.00064599,-0.00057018,0.00009254,-0.00892 538,-0.02495367,-0.01865068,0.03933231,0.08993714,-0.05165600,-0.06499 756,-0.14700669,-0.01045339,-0.00413818,-0.00348689,-0.00022200,-0.000 26788,-0.00024693,-0.00238850,-0.00688290,0.00111258,0.05881148,0.0797 1946,0.19170178,-0.02493417,0.01249357,0.01955579,-0.05683792,0.031702 41,0.05044726,0.00334419,0.00223405,-0.00161879,-0.00046789,0.00077311 ,-0.00053097,-0.00058799,-0.00007523,0.00032019,0.07546044,0.00607846, 0.00150755,-0.00083429,0.03268928,-0.08155487,-0.06919515,0.00769909,- 0.02622871,-0.01733456,0.00068326,-0.00072736,0.00021191,0.00019367,0. 00079411,0.00029381,-0.04615031,0.10229906,0.00785515,-0.00418862,-0.0 0072142,0.05332060,-0.07030256,-0.13540606,0.00168271,-0.00598355,0.00 166112,0.00018073,-0.00022357,-0.00025845,-0.00048438,0.00032596,0.000 99402,-0.06086676,0.08526173,0.17568886,-0.00081438,-0.00072404,-0.000 11690,0.00175441,-0.00515552,0.00138235,-0.07379212,-0.02227347,0.0702 3215,-0.02487035,-0.00553087,0.02195470,-0.00010475,-0.00008700,-0.000 01901,0.00061159,-0.00027486,-0.00021373,0.09418577,-0.00084800,-0.000 72223,-0.00032452,-0.01068523,-0.02025506,0.02463571,-0.02166001,-0.04 898906,0.04296966,-0.00106554,0.00320346,-0.00231935,-0.00014895,-0.00 006895,-0.00000222,0.00005229,-0.00025443,0.00041635,0.03291593,0.0637 0940,0.00019357,0.00019728,-0.00023557,0.00445545,0.00877686,-0.004571 51,0.07284123,0.04699471,-0.16446673,0.00749108,0.00112546,-0.00048117 ,0.00000168,0.00002795,0.00020104,-0.00024807,-0.00021107,0.00082083,- 0.08969603,-0.05766384,0.19310927,-0.00089680,-0.00053237,0.00015220,0 .00192002,-0.00477665,0.00032417,-0.06465717,-0.03340709,-0.05684468,- 0.02365445,-0.01068914,-0.02116581,-0.00005085,0.00000217,-0.00009357, 0.00000053,0.00029724,-0.00017465,0.00578404,0.00200179,0.00547804,0.0 8356900,-0.00045432,-0.00031129,0.00001938,-0.01020378,-0.02718767,-0. 01859193,-0.03403021,-0.07627769,-0.06659587,-0.00321532,0.00333714,0. 00104399,0.00001833,-0.00005869,-0.00008496,-0.00046554,-0.00235310,0. 00025032,0.00051166,0.00522419,0.00057880,0.04757581,0.10015486,-0.000 16056,-0.00011672,-0.00024616,-0.00157142,-0.00490596,0.00183852,-0.05 891335,-0.06865666,-0.14344602,-0.00861881,-0.00284992,-0.00188832,-0. 00006482,-0.00006092,-0.00006963,0.00008201,0.00028651,-0.00022725,-0. 00371306,-0.00759394,-0.02469026,0.07216887,0.08305173,0.16645767,0.00 317827,0.00202874,0.00181332,-0.00073222,0.00073566,0.00002746,-0.0219 3150,0.00839132,-0.02321141,-0.06166276,0.02182138,-0.05921887,0.00059 223,0.00020969,0.00024462,-0.00008580,0.00008880,-0.00000352,-0.000092 34,-0.00021809,-0.00035486,-0.00239118,0.00047204,-0.00010935,0.077753 79,0.00675620,-0.02210031,0.02515611,0.00085430,-0.00084799,-0.0002684 0,0.00398785,0.00221897,0.00025555,0.02138062,-0.05489247,0.05217653,- 0.00016021,-0.00030917,0.00037609,0.00014599,-0.00009136,0.00000422,0. 00029992,0.00056199,-0.00010603,-0.00017403,-0.00002339,0.00007935,-0. 03213392,0.07207566,-0.00302960,0.00928468,-0.00429019,-0.00021013,0.0 0028019,-0.00024829,-0.00870998,0.00244585,-0.00223590,-0.06101975,0.0 5617816,-0.17103687,0.00020653,-0.00025450,0.00088188,-0.00002685,0.00 003591,0.00018639,0.00029327,-0.00015484,0.00086224,-0.00006075,-0.000 01891,-0.00010270,0.07613201,-0.06947153,0.20127003,0.00308612,0.00130 068,-0.00192362,-0.00085447,0.00067176,-0.00027947,-0.02377643,0.01341 899,0.02023877,-0.06337691,0.03561324,0.05477995,0.00001271,-0.0005822 3,0.00017445,-0.00006416,-0.00000561,0.00007533,-0.00243927,0.00045117 ,-0.00006928,-0.00025417,-0.00015347,0.00032509,0.00554243,-0.00155327 ,-0.00386424,0.08167115,0.00780576,-0.02830947,-0.01842340,0.00050767, -0.00038704,0.00009795,0.00599937,0.00168007,-0.00093144,0.03556467,-0 .08207105,-0.07018112,0.00024984,-0.00238606,0.00020282,-0.00001632,-0 .00006204,-0.00008618,-0.00021548,-0.00002081,-0.00003014,0.00022902,0 .00072962,0.00022909,-0.00067855,0.00554193,0.00143456,-0.04915940,0.1 0822885,0.00136911,-0.00444918,0.00130976,0.00014212,-0.00019347,-0.00 018194,0.00741593,-0.00306392,-0.00033477,0.05600231,-0.07277954,-0.13 985809,-0.00010183,0.00025280,-0.00015849,0.00006979,-0.00006039,-0.00 005130,-0.00001879,0.00007741,-0.00009909,-0.00035470,0.00025800,0.000 91163,0.00468028,-0.00782997,-0.02472914,-0.06900006,0.08725518,0.1618 0198,-0.10102203,-0.01238061,0.05801391,-0.02335108,-0.00789106,0.0202 0889,-0.00086016,-0.00073770,-0.00011802,-0.00160979,-0.01020501,0.000 41765,0.00745626,0.00296047,0.00497971,-0.00222993,0.00005622,0.000522 04,-0.00029567,-0.00022044,0.00028079,-0.00045511,-0.00037751,0.000036 20,0.00065363,0.00089912,0.00058825,0.00131132,-0.00123871,-0.00004328 ,0.50383326,-0.01460541,-0.07184928,0.04200204,-0.00351363,-0.00039703 ,-0.00321719,-0.00058870,-0.00100745,-0.00064796,-0.01218119,-0.018088 63,0.02095228,0.00346067,0.00891342,-0.00377544,0.00111840,0.00077162, 0.00059182,-0.00010844,-0.00022162,0.00026363,-0.00052878,-0.00026365, 0.00041700,-0.00052578,-0.00246018,0.00053348,-0.00060555,-0.00260329, 0.00242558,0.37728370,0.66400380,0.05601329,0.03571681,-0.14861958,0.0 0772249,0.00476132,-0.00345889,0.00029906,0.00009897,-0.00136228,0.008 48571,0.01426549,-0.00724409,0.01161320,0.00256013,-0.04229934,-0.0007 1706,-0.00027445,-0.00077339,0.00032457,0.00028045,-0.00013791,0.00012 033,0.00036619,0.00113173,-0.00024150,-0.00043978,-0.00068846,-0.00098 476,-0.00030483,0.00385871,-0.10537179,0.00933172,0.48960882,-0.019753 87,0.00754450,-0.02254284,-0.08928069,0.02403054,-0.04383149,-0.000100 41,0.00697090,-0.00229736,-0.00103965,0.00108746,-0.00046167,-0.002333 63,0.00071580,-0.00054816,0.00822891,-0.00297470,0.00054082,0.00046566 ,-0.00082135,-0.00012841,0.00217813,-0.00011138,0.00176975,-0.00027677 ,0.00009928,-0.00011387,-0.00020993,0.00027407,0.00015345,-0.00616283, 0.00069177,0.00066001,0.43698394,0.00209119,-0.00186802,0.00166686,0.0 2306693,-0.06570857,0.03641691,0.00777606,-0.01960776,0.02103917,0.000 52454,-0.00116014,-0.00042306,-0.00075986,0.00101562,0.00042140,-0.002 51861,0.01011894,-0.00725824,0.00048753,-0.00242396,0.00096942,0.00110 042,-0.00433991,0.00354920,0.00000692,-0.00037865,0.00028793,0.0005325 1,-0.00044300,0.00020009,0.00340631,0.01356399,-0.00025652,0.17493640, 0.56305286,-0.01000982,0.00451236,-0.00568784,-0.04434282,0.03934965,- 0.16340356,-0.00661837,0.01778689,-0.01017497,-0.00034069,0.00000980,- 0.00100548,0.00056680,-0.00049763,-0.00088088,-0.00552475,0.00010430,- 0.04215325,0.00030086,-0.00004420,-0.00071204,0.00115828,0.00029175,0. 00294224,-0.00030259,0.00031803,-0.00023294,-0.00018974,0.00040063,0.0 0072715,-0.00163710,0.00062041,0.01323061,0.33569285,0.10754909,0.6587 4977,-0.01567520,-0.03463024,0.01948761,0.00093763,0.00038786,0.000328 41,-0.00044405,-0.00050776,0.00010495,-0.00075642,0.00053535,0.0035354 3,-0.00127964,-0.00109101,-0.00097962,0.00023425,-0.00025748,-0.000325 70,0.00012733,0.00015082,-0.00019939,0.00022057,0.00016968,-0.00001570 ,-0.00053826,-0.00035493,-0.00034482,-0.00026011,0.00075382,-0.0002967 3,-0.32609562,-0.32813193,0.03092420,0.00112087,-0.00171444,0.00017674 ,0.35210848,-0.03236414,-0.01558860,0.01567945,0.00056853,0.00031619,0 .00251166,-0.00058632,-0.00034489,0.00021088,0.00007788,0.00066487,0.0 0135347,-0.00078045,-0.00156745,-0.00119106,-0.00027426,-0.00057198,-0 .00040109,0.00011003,0.00013035,-0.00018913,0.00027680,0.00012492,-0.0 0013087,-0.00021257,0.00013005,-0.00025094,0.00003878,0.00048454,-0.00 070661,-0.33695890,-0.46813692,0.04193506,0.00040927,-0.00644163,-0.00 005315,0.41344879,0.55443442,0.02434270,0.02168861,-0.00368290,0.00071 785,0.00034922,-0.00115888,0.00041506,0.00038641,0.00042874,0.00036622 ,0.00053377,-0.00084927,-0.00012141,-0.00019174,0.00033655,0.00009691, 0.00009507,0.00015014,-0.00008130,-0.00009175,0.00004516,-0.00005100,- 0.00008558,-0.00031028,0.00018346,0.00011212,0.00008378,0.00018108,-0. 00018882,-0.00072413,0.01524373,0.02276059,-0.05115735,-0.00050593,0.0 0090717,-0.00273800,-0.01607060,0.00096895,0.06867065,0.00102691,0.000 18659,-0.00018565,-0.00657363,-0.00889203,-0.03505283,0.00100039,-0.00 020934,0.00031882,-0.00001991,0.00011171,0.00005578,0.00019517,-0.0000 7998,0.00028222,-0.00225057,0.00155814,-0.00166504,-0.00042781,-0.0001 8832,-0.00000979,-0.00117927,0.00023947,-0.00063676,0.00012466,-0.0000 9124,0.00008365,0.00011002,-0.00014105,-0.00006422,0.00110202,-0.00072 642,-0.00050335,-0.27934570,-0.17605221,-0.26465577,-0.00062017,0.0000 7091,0.00020642,0.29576596,0.00110445,0.00062223,0.00015164,-0.0043788 9,0.00853979,-0.00192191,0.00188523,-0.00046122,0.00327816,0.00021477, 0.00000829,0.00044467,0.00004333,-0.00025810,-0.00000234,0.00023383,-0 .00084691,0.00102534,-0.00008129,0.00022053,-0.00027292,-0.00113145,0. 00035253,-0.00216310,0.00006677,0.00009112,-0.00009331,-0.00017087,0.0 0003033,-0.00016616,-0.00051952,-0.00396084,-0.00110002,-0.19175741,-0 .20348397,-0.23301908,0.00043548,0.00199881,-0.00002631,0.24112178,0.2 8255528,0.00033935,0.00071646,-0.00298897,-0.03700047,-0.00889433,-0.0 3576237,0.00000695,-0.00000294,0.00060530,-0.00041588,0.00030068,0.000 38721,-0.00041532,0.00019857,0.00044746,-0.00084571,0.00100639,0.00001 143,-0.00023773,-0.00035674,0.00016931,-0.00039739,0.00020002,-0.00131 538,0.00011712,-0.00014552,0.00013098,0.00008593,-0.00019427,-0.000449 03,0.00122080,-0.00231988,-0.00501435,-0.26044979,-0.21113178,-0.36808 756,-0.00023875,0.00082912,0.00117946,0.31658429,0.26380482,0.40061687 ,0.00381072,0.00633191,0.01846068,-0.00037035,0.00016981,0.00170892,-0 .00036582,-0.00025116,0.00032222,0.00067037,-0.00026194,0.00093685,-0. 00162272,-0.00129859,0.00150090,0.00014571,-0.00019347,-0.00019412,0.0 0011263,0.00009875,-0.00009618,0.00015451,0.00016191,-0.00010360,-0.00 025869,0.00009817,-0.00002570,-0.00055303,0.00016898,0.00017943,-0.057 35832,-0.03355825,-0.01921337,0.00064125,-0.00168449,-0.00089645,-0.00 350824,-0.04139674,-0.02307102,-0.00152489,0.00047050,0.00024424,0.176 38131,0.00416905,0.01090562,-0.00196130,0.00041612,0.00019590,0.000448 39,-0.00025395,-0.00008148,0.00037716,-0.00096957,-0.00010655,0.001487 67,-0.00135074,-0.00103314,0.00134839,0.00001049,-0.00012279,-0.000066 17,0.00000164,0.00005958,-0.00007232,0.00017252,-0.00003922,-0.0002102 0,-0.00002244,0.00029774,-0.00011646,0.00043965,-0.00066241,-0.0010195 8,-0.02973201,-0.12609321,-0.09278681,-0.00082605,-0.00390793,-0.00046 155,-0.04842319,-0.06416909,-0.04539654,0.00051184,0.00153479,0.000808 15,0.12112905,0.25693337,0.01385237,-0.00777189,-0.04788656,0.00065949 ,-0.00053805,-0.00140089,0.00064852,0.00038301,0.00035785,0.00031365,0 .00146126,-0.00214757,0.00140257,0.00106122,-0.00123009,0.00007318,0.0 0010274,0.00032908,-0.00014868,-0.00019577,0.00009970,-0.00016624,-0.0 0025670,-0.00062996,0.00022596,-0.00012891,0.00014609,0.00033021,0.000 63495,-0.00159641,-0.01129366,-0.08444321,-0.17782320,-0.00159640,-0.0 0160490,-0.00581249,-0.03740085,-0.06271909,-0.01138821,0.00086849,0.0 0104218,0.00347008,-0.08702262,0.08857968,0.46940326,-0.00006187,0.001 04865,-0.00083286,0.00617227,0.01235738,-0.00574312,-0.00019516,0.0005 6179,-0.00162804,-0.00019097,0.00019418,0.00001247,0.00018534,-0.00002 644,0.00023268,-0.00054353,0.00064361,0.00016958,-0.00025966,0.0002421 3,0.00008388,-0.00030525,-0.00026359,-0.00039118,0.00007199,-0.0000280 6,0.00009545,0.00004067,-0.00007983,-0.00009219,0.00031329,-0.00205208 ,-0.00004426,-0.05596588,-0.04334621,-0.00999194,-0.00128064,0.0007992 4,-0.00017888,-0.00349244,-0.04475553,-0.01740897,-0.00084511,0.001399 88,0.00109622,0.14248597,0.00096470,-0.00005087,0.00070030,0.00872064, -0.02759792,0.03128599,0.00048782,0.00034956,0.00186292,0.00056932,-0. 00033693,0.00021054,-0.00001535,-0.00052528,-0.00035654,0.00073081,-0. 00248029,0.00060518,0.00007793,0.00005224,-0.00038641,-0.00045104,0.00 075306,-0.00092790,-0.00006146,0.00016042,-0.00019938,-0.00025256,0.00 017026,0.00002677,-0.00236832,-0.00595452,0.00016150,-0.03701329,-0.23 787664,0.01833568,0.00140485,0.00349860,-0.00063731,-0.05750859,-0.085 93516,-0.04459567,0.00189045,0.00124603,0.00021788,0.03915042,0.457043 74,-0.00014851,0.00071431,-0.00032287,-0.00433532,0.03498935,-0.015524 86,-0.00077924,0.00076696,-0.00309703,-0.00052135,0.00058764,0.0002723 2,0.00013232,0.00011435,0.00031550,-0.00054883,0.00082394,-0.00022271, -0.00034990,0.00032374,0.00022966,-0.00017780,-0.00070956,-0.00027215, 0.00009649,-0.00016263,0.00013652,0.00016044,-0.00014321,-0.00026659,0 .00093184,0.00129461,-0.00362054,-0.01187136,0.01124828,-0.06344095,-0 .00058357,-0.00096044,0.00140338,-0.01249997,-0.02617202,0.01083702,-0 .00005965,-0.00088286,0.00206004,0.12825133,-0.10319231,0.29986642,0.0 0280489,-0.00353875,-0.00206937,0.00014788,0.00001095,-0.00042065,0.00 011462,0.00007596,0.00016269,-0.00016371,-0.00026016,0.00023623,0.0002 9657,0.00026817,-0.00019547,0.00005944,0.00004208,0.00008442,-0.000029 60,-0.00004537,0.00002617,-0.00004393,-0.00004490,-0.00015774,0.000033 58,-0.00006575,0.00005721,-0.00005673,-0.00011837,-0.00003611,0.005061 87,0.01675728,0.00725694,-0.00060428,-0.00010717,-0.00143699,-0.002652 88,-0.00270395,-0.00121738,0.00018749,0.00016913,0.00088319,-0.0957543 1,-0.03910930,0.08110781,0.00023070,-0.00011497,0.00059143,0.40276327, -0.00255587,-0.00140368,-0.00527911,-0.00030712,0.00002608,0.00017375, 0.00005968,0.00005731,0.00020621,-0.00026275,-0.00015388,0.00054686,0. 00075476,0.00055787,-0.00068345,-0.00007166,0.00002032,0.00007596,-0.0 0003723,-0.00003319,0.00001391,0.00001253,-0.00007273,-0.00017697,0.00 004950,-0.00001033,0.00005338,0.00012622,-0.00006799,-0.00050378,0.016 76319,0.01081775,-0.01596799,-0.00070366,-0.00101184,-0.00082606,-0.00 073233,-0.00282270,-0.00285998,0.00032849,0.00051675,0.00069692,-0.042 88102,-0.07104795,0.05077687,0.00031242,0.00040565,0.00006582,0.011770 24,0.41373333,0.00043587,-0.00205287,-0.00053563,0.00001871,0.00022143 ,-0.00010939,-0.00006698,-0.00006413,0.00013347,-0.00001848,-0.0002025 3,0.00039415,0.00024361,0.00017964,-0.00031034,0.00006753,-0.00003293, -0.00003984,0.00002980,0.00003686,-0.00004079,0.00008848,0.00005437,-0 .00008473,-0.00005637,0.00003205,-0.00004320,-0.00008159,0.00017253,-0 .00023027,0.00713655,-0.01563743,-0.05873262,0.00031624,-0.00108503,-0 .00018389,0.00335630,0.00337248,-0.00270159,-0.00013063,0.00031370,0.0 0008347,0.07175599,0.03980435,-0.14906019,-0.00003861,0.00058600,-0.00 026018,0.00517539,0.01179316,0.40175603,-0.00027741,0.00000111,-0.0001 8222,-0.00002749,0.00005363,-0.00001049,-0.00002348,-0.00001562,-0.000 02771,-0.00002970,0.00000353,0.00007230,0.00002736,0.00000211,-0.00003 121,-0.00001475,0.00000185,0.00000566,-0.00000230,0.00000679,0.0000034 5,0.00001597,-0.00000271,0.00001643,0.00000224,0.00000582,-0.00000046, 0.00001826,0.00003367,-0.00004605,0.00218057,-0.00012739,0.00016578,-0 .00006445,-0.00041909,0.00045109,-0.00108577,-0.00053920,0.00036895,0. 00007643,0.00013713,-0.00018465,-0.00137825,-0.01435971,0.01133928,0.0 0009423,0.00017515,-0.00033266,-0.03694586,0.02480174,-0.00544044,0.03 971290,-0.00030383,-0.00047568,-0.00041516,0.00000350,-0.00011790,-0.0 0001512,0.00003478,0.00001092,-0.00000205,0.00000421,-0.00003829,-0.00 004682,0.00008488,0.00008916,-0.00005335,-0.00000772,0.00002419,0.0000 1868,-0.00000982,-0.00001313,0.00001053,-0.00002522,-0.00000136,0.0000 1049,0.00000332,-0.00001201,0.00002361,-0.00001388,-0.00001845,0.00005 292,0.00161264,0.00436339,0.00262066,0.00007734,0.00086060,-0.00007482 ,-0.00070123,-0.00213878,0.00111006,-0.00003144,-0.00028374,-0.0000834 9,-0.00618365,-0.01336048,0.01247881,-0.00008989,-0.00052603,0.0003151 0,0.02025638,-0.20799246,0.03180401,-0.02172601,0.24846022,0.00028674, -0.00022794,0.00053130,0.00004516,0.00001721,-0.00002551,-0.00002204,- 0.00001481,-0.00003993,-0.00000216,0.00003359,-0.00003312,-0.00007749, -0.00006934,0.00003983,0.00001306,-0.00000692,-0.00001661,0.00000900,0 .00000700,-0.00000524,0.00000174,0.00000547,0.00003286,-0.00000237,-0. 00001003,-0.00001909,0.00001823,-0.00001339,0.00006691,0.00128327,0.00 408253,-0.00303684,0.00018315,0.00019994,0.00026459,-0.00072754,-0.000 59284,0.00048318,-0.00009366,-0.00008467,-0.00021328,0.00780399,0.0284 2783,-0.02160945,-0.00014714,-0.00002342,-0.00007509,-0.00429441,0.024 73580,-0.03848363,-0.00152678,-0.04697712,0.05509526,0.00010439,0.0007 8269,0.00095607,-0.00003324,0.00002587,-0.00002631,-0.00005315,-0.0000 4232,-0.00008170,0.00001628,0.00006378,-0.00002175,-0.00015586,-0.0001 2954,0.00011523,-0.00000166,-0.00000755,-0.00002224,0.00000938,0.00001 756,-0.00000312,0.00002608,0.00002331,0.00008686,-0.00000624,0.0000168 5,-0.00002547,0.00003912,0.00004761,-0.00000182,-0.00230393,-0.0037047 2,0.00167630,0.00037887,0.00025330,0.00083191,0.00046324,0.00041417,-0 .00055534,-0.00009183,-0.00017683,-0.00059466,0.00715882,0.00790779,0. 00998472,-0.00012109,-0.00010016,-0.00025280,-0.07422583,-0.04974153,- 0.06075453,0.00382336,-0.00115641,0.00000815,0.08009757,0.00006255,0.0 0043908,0.00058085,-0.00002401,-0.00003173,0.00005210,-0.00004265,-0.0 0004216,-0.00004194,0.00008643,-0.00001963,-0.00006861,-0.00010697,-0. 00008320,0.00004890,0.00001222,-0.00001540,-0.00003053,0.00001436,0.00 001718,-0.00000765,0.00001099,0.00005428,0.00006187,-0.00002081,0.0000 2166,-0.00001131,-0.00004321,0.00009790,0.00011471,-0.00171419,-0.0019 9218,-0.00010558,0.00039458,0.00042860,0.00008018,0.00042941,0.0002953 6,-0.00016718,-0.00018962,-0.00025194,-0.00018641,0.00286687,0.0057907 3,-0.00167132,-0.00016212,-0.00016004,0.00010181,-0.04801539,-0.095429 75,-0.07336907,-0.01060775,-0.01900678,-0.01446079,0.05691438,0.104968 14,-0.00006128,-0.00092296,-0.00100380,-0.00005626,0.00002213,-0.00000 994,-0.00002951,-0.00002055,0.00003574,-0.00008174,-0.00005753,0.00018 213,0.00014585,0.00009679,-0.00017238,0.00001071,-0.00000667,-0.000003 08,0.00000679,0.00000746,-0.00000672,0.00002578,0.00001457,-0.00001310 ,0.00000480,-0.00000311,-0.00001115,0.00004190,0.00001871,-0.00009723, 0.00335321,0.00343423,-0.00497590,0.00018471,0.00004051,-0.00003842,-0 .00042248,0.00019671,0.00149616,-0.00011771,-0.00003113,-0.00007351,-0 .00304012,-0.01541586,-0.04168178,-0.00010858,0.00000572,0.00002573,-0 .05626316,-0.06862951,-0.11481737,-0.00055152,-0.00307128,0.00358407,0 .06491194,0.08807146,0.15896903,0.00007011,-0.00047158,-0.00026328,0.0 0002021,0.00000486,-0.00010508,0.00002098,0.00001754,-0.00002746,-0.00 007141,-0.00000983,-0.00003797,0.00010184,0.00005825,-0.00000021,-0.00 000828,0.00001951,0.00003622,-0.00001453,-0.00001280,0.00001850,-0.000 01703,-0.00001720,0.00001210,0.00003985,-0.00002158,0.00002208,0.00004 635,-0.00004016,0.00003225,0.00018700,0.00194685,0.00215860,-0.0001514 6,-0.00006375,0.00005808,-0.00126043,-0.00054398,-0.00040592,0.0001082 9,0.00003309,-0.00001195,-0.02578757,-0.00103215,0.01560674,0.00010505 ,-0.00001806,-0.00005670,-0.20128118,0.04239324,-0.02207453,-0.0060334 9,0.00812421,-0.00276885,-0.01510481,0.00006718,-0.00800441,0.24908189 ,0.00006290,-0.00011679,0.00012597,0.00000957,-0.00000736,0.00002146,- 0.00001597,-0.00001977,-0.00001260,0.00006711,-0.00003871,-0.00001533, -0.00003528,-0.00002582,-0.00000516,0.00000619,-0.00000535,-0.00001222 ,0.00000678,0.00000828,-0.00000318,0.00000471,0.00002278,0.00001287,-0 .00002239,0.00001073,0.00000291,-0.00007303,0.00006623,0.00007865,0.00 096022,0.00111044,-0.00111580,0.00013706,0.00009260,0.00004855,-0.0009 3689,-0.00040430,0.00080196,-0.00006607,-0.00006262,-0.00006618,-0.005 43661,0.00342631,0.00262186,-0.00005373,-0.00003911,0.00000309,0.04479 818,-0.04609919,0.00414791,0.02251352,-0.00986071,0.00500355,-0.011463 00,0.00495970,-0.00372277,-0.05048042,0.04698959,-0.00079334,0.0002201 6,-0.00032302,-0.00004253,-0.00004027,0.00009378,-0.00000646,0.0000033 4,-0.00002100,-0.00002033,0.00003416,-0.00005303,0.00005494,0.00001070 ,-0.00004528,-0.00001815,-0.00000286,-0.00000314,-0.00000077,-0.000001 02,-0.00000017,-0.00001155,-0.00000166,0.00002126,0.00001761,-0.000004 26,-0.00000384,0.00005519,-0.00001993,0.00003570,0.00493417,0.00140423 ,0.00031504,0.00000679,0.00021061,0.00000176,-0.00067356,-0.00009636,0 .00076159,-0.00002520,-0.00007063,-0.00000698,0.03046089,-0.00288926,- 0.01286841,-0.00004472,-0.00007233,0.00005735,-0.02921688,0.00581757,- 0.03689644,-0.00417981,0.00241547,0.00336135,-0.01632960,0.00102600,-0 .00144622,0.01581771,-0.00792262,0.04702373,0.00015234,0.00012976,0.00 032254,0.00286591,-0.00408453,-0.00111003,0.00024762,-0.00009809,0.000 64435,0.00014760,-0.00017952,-0.00006608,0.00004523,-0.00010820,-0.000 06250,-0.00014737,-0.00014229,-0.00055921,0.00006804,-0.00004667,-0.00 007160,-0.00001578,0.00017357,-0.00001593,-0.00001543,0.00004729,-0.00 003122,-0.00005030,0.00003743,0.00005922,-0.00068697,-0.00111815,0.000 71525,0.00383413,0.01111404,0.00944759,0.00025352,0.00073958,-0.000400 20,-0.00225353,-0.00237566,-0.00088407,0.00026732,0.00034880,-0.000374 24,-0.07452861,0.02722906,-0.07283650,-0.00019613,0.00011562,0.0001664 9,0.00014753,-0.00022514,0.00002799,0.00004898,-0.00007457,-0.00001602 ,0.00003808,-0.00001487,-0.00002549,0.40201714,-0.00013297,0.00030395, 0.00001065,-0.00176408,-0.00440450,0.00066501,0.00031318,0.00005494,0. 00110205,0.00007199,-0.00011905,-0.00000803,-0.00000519,-0.00017185,-0 .00003088,0.00011761,-0.00041180,-0.00006191,0.00008184,-0.00015281,-0 .00005460,0.00000647,0.00020657,-0.00000178,0.00000593,0.00003209,-0.0 0002171,-0.00000696,0.00002250,0.00000381,-0.00029278,-0.00150422,-0.0 0065469,0.01059468,-0.04282453,0.03500383,0.00017568,0.00077402,0.0000 9653,0.00160707,-0.00212691,0.00315677,0.00013884,0.00036937,0.0006418 0,0.01927246,-0.06971976,0.04241005,0.00020757,0.00007447,0.00000237,- 0.00009216,-0.00002497,-0.00007242,-0.00011410,0.00001038,-0.00003706, -0.00001834,-0.00001678,0.00000026,0.01098691,0.41772940,-0.00014215,0 .00018027,-0.00018965,-0.00216311,-0.00231157,0.00223074,0.00007239,-0 .00014310,0.00073127,0.00011051,-0.00009691,0.00001127,-0.00007751,-0. 00007886,-0.00015257,0.00030178,-0.00033524,-0.00008426,0.00009356,-0. 00004984,-0.00011077,0.00001026,0.00020666,-0.00004138,-0.00004237,0.0 0005609,-0.00006755,-0.00006953,0.00006507,0.00004083,-0.00089184,-0.0 0058158,0.00034433,0.00953995,0.03450397,-0.00353317,0.00041700,0.0005 5423,-0.00019742,-0.00289910,-0.00347093,-0.00355521,0.00032604,0.0001 5408,-0.00025823,-0.06879773,0.05446980,-0.17178547,-0.00007640,-0.000 01578,0.00012348,0.00000819,-0.00008483,0.00001619,0.00000529,0.000012 96,0.00001291,-0.00003594,0.00000531,-0.00000428,0.00603608,0.00814646 ,0.39836732,0.00000543,-0.00000154,0.00007154,-0.00003576,-0.00052092, -0.00009546,-0.00001137,-0.00001472,0.00014519,0.00002630,-0.00003579, 0.00001759,-0.00001109,-0.00001402,-0.00003835,0.00007087,-0.00004018, -0.00009453,0.00004309,-0.00000833,-0.00002944,0.00002952,0.00004715,- 0.00000931,-0.00001034,0.00001333,-0.00002045,-0.00001427,0.00002003,0 .00000160,-0.00014860,-0.00000280,-0.00009445,0.00076430,0.00294376,0. 00001803,0.00010658,0.00001314,0.00004053,-0.00124292,-0.00058630,-0.0 0029141,0.00009640,-0.00005259,0.00003021,-0.02007018,0.00991946,-0.01 322195,0.00003194,-0.00003921,0.00001652,-0.00004082,0.00002575,-0.000 00272,-0.00001862,0.00003200,0.00001229,-0.00002473,0.00000886,0.00000 601,-0.21008383,0.01909096,0.02544736,0.25607847,-0.00002232,-0.000014 81,-0.00010527,-0.00051244,-0.00002231,0.00006969,-0.00001483,-0.00001 536,-0.00003342,-0.00002258,0.00001626,-0.00001122,-0.00000643,0.00003 190,0.00001905,0.00000896,0.00007376,0.00006520,-0.00000408,-0.0000076 5,0.00001319,0.00001208,-0.00001632,0.00002305,0.00000316,-0.00000596, 0.00000962,0.00000637,-0.00000685,0.00000253,0.00011243,0.00017418,0.0 0015078,0.00396877,0.00057484,0.00215598,-0.00007430,-0.00010157,-0.00 004505,-0.00091823,0.00062515,-0.00112108,-0.00006708,-0.00001790,-0.0 0009563,0.01845915,-0.00648180,0.00815694,-0.00002864,-0.00000354,-0.0 0001306,0.00002230,-0.00000332,0.00000187,0.00002102,-0.00000623,-0.00 000204,0.00001203,-0.00000058,-0.00000237,0.01523584,-0.03714310,-0.00 313774,-0.02985425,0.04093654,0.00002435,-0.00001553,0.00005318,0.0006 1459,-0.00006268,-0.00031369,0.00002098,-0.00000725,-0.00003216,0.0000 0646,-0.00000330,-0.00000317,0.00001407,-0.00000363,0.00002060,-0.0000 8963,0.00002525,-0.00001339,-0.00001258,0.00001251,0.00001114,-0.00000 873,0.00000226,-0.00000296,0.00000391,-0.00000042,0.00000575,0.0000044 2,-0.00000011,-0.00000103,0.00008517,-0.00000638,-0.00008873,-0.002619 61,-0.00033247,0.00024542,-0.00002345,-0.00003452,0.00003544,-0.000343 38,-0.00019193,-0.00024143,-0.00000449,-0.00002402,0.00004605,-0.02642 416,0.01307618,-0.00878679,0.00001291,-0.00000816,-0.00001133,-0.00001 546,0.00001788,0.00000317,0.00000027,0.00000741,0.00000967,-0.00000074 ,-0.00000037,0.00000390,0.03197659,-0.00456245,-0.03707156,-0.02244174 ,-0.00269394,0.04612918,-0.00002746,-0.00000743,0.00003642,-0.00023698 ,0.00001632,0.00006472,-0.00001268,-0.00002152,0.00002237,-0.00001288, 0.00001509,0.00003868,-0.00001258,-0.00001097,0.00000263,0.00001598,-0 .00002374,0.00003244,0.00000409,0.00000209,0.00000364,0.00001779,0.000 00389,-0.00000872,0.00000062,-0.00000368,-0.00000457,0.00000826,0.0000 0600,-0.00002270,0.00002386,0.00005839,-0.00064733,0.00210685,-0.00030 614,0.00052533,0.00003821,-0.00006104,0.00024509,-0.00099786,0.0000047 4,-0.00070828,0.00003379,-0.00012872,0.00038918,0.00148648,-0.00107331 ,-0.01291579,0.00016754,-0.00007128,-0.00006312,-0.00012745,0.00010467 ,-0.00002664,-0.00005296,0.00007645,0.00002798,-0.00004517,0.00000664, 0.00002276,-0.04238207,0.02099022,0.03350256,-0.00882232,0.01337924,0. 01899014,0.04423376,0.00002074,-0.00005814,-0.00004592,0.00007892,-0.0 0033135,-0.00043751,-0.00000513,-0.00002317,-0.00003288,-0.00000290,-0 .00000817,-0.00002395,0.00000258,0.00003079,-0.00000058,-0.00002786,0. 00008435,-0.00005564,0.00000166,-0.00000776,0.00000269,0.00000864,-0.0 0000562,0.00004769,-0.00000036,-0.00000202,0.00000420,0.00000281,-0.00 000022,0.00002109,0.00019377,0.00059356,0.00047872,0.00143942,0.003617 83,0.00477153,-0.00011116,-0.00032451,-0.00006148,-0.00069239,-0.00036 834,-0.00218396,-0.00014081,-0.00012458,-0.00041529,-0.00009365,0.0026 4623,0.01441931,-0.00014166,-0.00006701,-0.00003276,0.00005711,0.00006 204,0.00003554,0.00010578,-0.00001379,0.00002008,0.00001979,0.00000821 ,-0.00000974,0.01966973,-0.08965150,-0.08499341,0.00437431,0.00038176, -0.00516823,-0.02552716,0.09889276,-0.00002114,0.00000516,-0.00005795, -0.00048759,-0.00060024,0.00023438,0.00003576,-0.00000739,0.00018358,0 .00004597,-0.00004630,-0.00002355,-0.00000637,-0.00001065,-0.00003036, 0.00003871,-0.00006096,-0.00001151,0.00002079,-0.00001412,-0.00002355, -0.00000508,0.00006976,0.00001218,-0.00000954,0.00001777,-0.00001130,- 0.00001965,0.00002069,0.00003209,-0.00011058,0.00014402,0.00041962,0.0 0094897,0.00309060,-0.00222278,0.00006129,-0.00003816,-0.00012818,-0.0 0003863,-0.00050387,-0.00121270,0.00008314,-0.00005528,-0.00040302,-0. 00500203,-0.00210761,-0.04062710,-0.00017571,-0.00002222,0.00004449,0. 00007270,-0.00002389,0.00006283,0.00008759,-0.00002370,0.00003751,0.00 001760,0.00000395,-0.00000546,0.02967687,-0.07747057,-0.15152604,0.007 36787,-0.00626081,-0.00408526,-0.03207853,0.09106259,0.20021679,-0.000 06102,-0.00011433,0.00002912,0.00012666,0.00108954,0.00000911,-0.00006 164,0.00001679,-0.00023139,-0.00004111,0.00005021,0.00003518,0.0000041 8,0.00003208,0.00002396,0.00000226,0.00001896,0.00009795,-0.00002312,0 .00002979,0.00002893,0.00000499,-0.00005660,-0.00000726,0.00000799,-0. 00001829,0.00000897,0.00002318,-0.00001044,-0.00002669,0.00045767,0.00 076220,-0.00031900,-0.00141285,-0.00126832,-0.00327872,-0.00015339,-0. 00054538,0.00025092,0.00032317,0.00001298,0.00060275,-0.00014546,-0.00 024638,0.00007372,0.00667469,0.00765629,0.00132857,0.00005453,-0.00008 388,-0.00008231,-0.00004747,0.00014261,0.00001125,0.00000306,0.0000339 5,0.00002678,-0.00001951,0.00001641,0.00001252,-0.07977339,-0.08123439 ,-0.00067594,-0.01671803,-0.01971636,0.00023025,0.00459309,0.00076797, -0.00050257,0.08618136,-0.00005971,-0.00002528,-0.00006914,-0.00000837 ,-0.00054740,-0.00007194,0.00004138,-0.00001674,0.00003606,-0.00002421 ,0.00000793,-0.00002388,0.00002070,0.00002626,0.00004256,-0.00003246,0 .00003236,0.00002935,-0.00000732,-0.00001680,0.00002279,0.00000465,-0. 00000923,0.00002590,0.00001320,-0.00000855,0.00001828,0.00001762,-0.00 001365,0.00000309,0.00038923,0.00022283,0.00027935,0.00083716,-0.00184 579,0.00363866,-0.00022537,-0.00024099,-0.00005833,0.00004992,0.000942 75,-0.00043697,-0.00017181,0.00000621,-0.00016194,-0.00349099,-0.02864 380,0.01588738,-0.00006107,0.00000689,-0.00003154,0.00007410,0.0000037 2,0.00000351,0.00004205,-0.00003019,-0.00000794,0.00003332,0.00000226, -0.00000925,-0.07735991,-0.17130611,-0.00305461,-0.00531799,0.00103300 ,-0.00002612,-0.00742871,-0.01533126,-0.00716872,0.09266466,0.21575169 ,0.00000050,-0.00009520,-0.00003469,0.00018303,0.00158624,-0.00003190, -0.00007382,0.00003655,-0.00033882,-0.00002784,0.00004618,-0.00000315, 0.00000846,0.00005712,0.00003884,-0.00004160,0.00010798,0.00014370,-0. 00003935,0.00004497,0.00003357,-0.00001614,-0.00006786,-0.00000753,0.0 0000574,-0.00001346,0.00001726,0.00001097,-0.00001531,-0.00000679,0.00 022871,0.00036878,0.00012236,-0.00303004,-0.00020904,-0.00585456,-0.00 008793,-0.00024642,-0.00003768,0.00052220,-0.00077027,0.00098250,-0.00 005552,-0.00007690,-0.00011462,0.00693236,0.03095438,-0.00690083,-0.00 003421,0.00001654,0.00000690,0.00002566,-0.00003038,0.00001616,0.00000 515,-0.00001390,-0.00000239,0.00001298,-0.00000183,0.00000171,-0.00262 006,-0.00826331,-0.03330093,0.00316508,0.00285380,0.00408789,-0.007428 27,-0.01740189,-0.00087464,0.00235391,-0.00886672,0.04205781||0.000000 27,-0.00000090,0.00000151,0.00000016,0.00000018,-0.00000033,0.00000027 ,-0.00000118,-0.00000192,-0.00000090,0.00000251,-0.00000020,0.00000005 ,-0.00000011,-0.00000112,0.00000019,-0.00000003,0.00000033,-0.00000012 ,0.00000013,0.00000100,0.00000023,0.00000055,0.00000080,0.00000044,-0. 00000052,-0.00000052,0.00000069,-0.00000043,0.00000012,0.00000111,0.00 000034,-0.00000059,-0.00000041,0.00000014,-0.00000096,-0.00000147,-0.0 0000161,-0.00000015,-0.00000005,-0.00000019,0.00000009,-0.00000110,-0. 00000039,0.00000049,-0.00000113,0.00000183,-0.00000241,0.00000305,0.00 000302,0.00000199,-0.00000040,-0.00000100,0.00000003,-0.00000106,-0.00 000091,-0.00000034,-0.00000106,-0.00000021,-0.00000015,0.00000175,-0.0 0000338,0.00000359,-0.00000097,0.00000077,0.00000012,0.00000044,0.0000 0034,-0.00000063,0.,0.00000105,-0.00000075|||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 19:01:39 2018.