Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9656. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem 215.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 1.03627 -0.85455 -0.60647 C -0.4676 -1.30799 -0.77404 C -0.03848 -2.58421 -0.05027 C 1.24021 -2.201 0.08781 H 1.56247 -0.75212 -1.58078 H -0.74636 -1.45534 -1.84038 H 2.13314 -2.60155 0.50613 H -0.63759 -3.42455 0.21416 C 1.29295 0.35316 0.25598 C -1.54998 -0.51417 -0.09271 O 1.09001 0.53408 1.43039 O -2.36024 -0.87493 0.72211 O 1.88334 1.30972 -0.54224 O -1.54921 0.76213 -0.61534 C 2.17689 2.58997 0.07858 C -2.51705 1.69398 -0.06076 H 1.23825 3.13549 0.2148 H 2.68331 2.44005 1.03812 H 2.82717 3.07221 -0.65853 H -2.21213 1.95339 0.95849 H -2.44416 2.54741 -0.74249 H -3.51674 1.24726 -0.06544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5797 estimate D2E/DX2 ! ! R2 R(1,4) 1.5286 estimate D2E/DX2 ! ! R3 R(1,5) 1.112 estimate D2E/DX2 ! ! R4 R(1,9) 1.5061 estimate D2E/DX2 ! ! R5 R(2,3) 1.5286 estimate D2E/DX2 ! ! R6 R(2,6) 1.112 estimate D2E/DX2 ! ! R7 R(2,10) 1.5053 estimate D2E/DX2 ! ! R8 R(3,4) 1.342 estimate D2E/DX2 ! ! R9 R(3,8) 1.0654 estimate D2E/DX2 ! ! R10 R(4,7) 1.0643 estimate D2E/DX2 ! ! R11 R(9,11) 1.2055 estimate D2E/DX2 ! ! R12 R(9,13) 1.3787 estimate D2E/DX2 ! ! R13 R(10,12) 1.2044 estimate D2E/DX2 ! ! R14 R(10,14) 1.3792 estimate D2E/DX2 ! ! R15 R(13,15) 1.4528 estimate D2E/DX2 ! ! R16 R(14,16) 1.4535 estimate D2E/DX2 ! ! R17 R(15,17) 1.0942 estimate D2E/DX2 ! ! R18 R(15,18) 1.0953 estimate D2E/DX2 ! ! R19 R(15,19) 1.0949 estimate D2E/DX2 ! ! R20 R(16,20) 1.0951 estimate D2E/DX2 ! ! R21 R(16,21) 1.0947 estimate D2E/DX2 ! ! R22 R(16,22) 1.095 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.5465 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.5805 estimate D2E/DX2 ! ! A3 A(2,1,9) 116.9482 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.5789 estimate D2E/DX2 ! ! A5 A(4,1,9) 115.0563 estimate D2E/DX2 ! ! A6 A(5,1,9) 110.3168 estimate D2E/DX2 ! ! A7 A(1,2,3) 85.5364 estimate D2E/DX2 ! ! A8 A(1,2,6) 112.2359 estimate D2E/DX2 ! ! A9 A(1,2,10) 119.0231 estimate D2E/DX2 ! ! A10 A(3,2,6) 114.4427 estimate D2E/DX2 ! ! A11 A(3,2,10) 115.3294 estimate D2E/DX2 ! ! A12 A(6,2,10) 108.8849 estimate D2E/DX2 ! ! A13 A(2,3,4) 94.462 estimate D2E/DX2 ! ! A14 A(2,3,8) 128.1834 estimate D2E/DX2 ! ! A15 A(4,3,8) 137.3506 estimate D2E/DX2 ! ! A16 A(1,4,3) 94.4544 estimate D2E/DX2 ! ! A17 A(1,4,7) 128.4595 estimate D2E/DX2 ! ! A18 A(3,4,7) 137.0858 estimate D2E/DX2 ! ! A19 A(1,9,11) 130.5078 estimate D2E/DX2 ! ! A20 A(1,9,13) 107.326 estimate D2E/DX2 ! ! A21 A(11,9,13) 122.1422 estimate D2E/DX2 ! ! A22 A(2,10,12) 129.1973 estimate D2E/DX2 ! ! A23 A(2,10,14) 108.4269 estimate D2E/DX2 ! ! A24 A(12,10,14) 122.2721 estimate D2E/DX2 ! ! A25 A(9,13,15) 116.7783 estimate D2E/DX2 ! ! A26 A(10,14,16) 116.6369 estimate D2E/DX2 ! ! A27 A(13,15,17) 108.6153 estimate D2E/DX2 ! ! A28 A(13,15,18) 110.314 estimate D2E/DX2 ! ! A29 A(13,15,19) 102.7358 estimate D2E/DX2 ! ! A30 A(17,15,18) 110.8436 estimate D2E/DX2 ! ! A31 A(17,15,19) 111.9461 estimate D2E/DX2 ! ! A32 A(18,15,19) 112.054 estimate D2E/DX2 ! ! A33 A(14,16,20) 108.7597 estimate D2E/DX2 ! ! A34 A(14,16,21) 102.5832 estimate D2E/DX2 ! ! A35 A(14,16,22) 110.1658 estimate D2E/DX2 ! ! A36 A(20,16,21) 112.112 estimate D2E/DX2 ! ! A37 A(20,16,22) 110.7843 estimate D2E/DX2 ! ! A38 A(21,16,22) 112.0974 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.1821 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -114.43 estimate D2E/DX2 ! ! D3 D(4,1,2,10) 116.7615 estimate D2E/DX2 ! ! D4 D(5,1,2,3) 114.9822 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 0.3701 estimate D2E/DX2 ! ! D6 D(5,1,2,10) -128.4384 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -115.7267 estimate D2E/DX2 ! ! D8 D(9,1,2,6) 129.6612 estimate D2E/DX2 ! ! D9 D(9,1,2,10) 0.8527 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.2074 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 179.9607 estimate D2E/DX2 ! ! D12 D(5,1,4,3) -113.0311 estimate D2E/DX2 ! ! D13 D(5,1,4,7) 67.137 estimate D2E/DX2 ! ! D14 D(9,1,4,3) 117.5265 estimate D2E/DX2 ! ! D15 D(9,1,4,7) -62.3053 estimate D2E/DX2 ! ! D16 D(2,1,9,11) 62.9508 estimate D2E/DX2 ! ! D17 D(2,1,9,13) -118.8394 estimate D2E/DX2 ! ! D18 D(4,1,9,11) -35.1848 estimate D2E/DX2 ! ! D19 D(4,1,9,13) 143.0251 estimate D2E/DX2 ! ! D20 D(5,1,9,11) -166.6915 estimate D2E/DX2 ! ! D21 D(5,1,9,13) 11.5184 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -0.2074 estimate D2E/DX2 ! ! D23 D(1,2,3,8) 179.1623 estimate D2E/DX2 ! ! D24 D(6,2,3,4) 112.2167 estimate D2E/DX2 ! ! D25 D(6,2,3,8) -68.4135 estimate D2E/DX2 ! ! D26 D(10,2,3,4) -120.3034 estimate D2E/DX2 ! ! D27 D(10,2,3,8) 59.0664 estimate D2E/DX2 ! ! D28 D(1,2,10,12) -120.9067 estimate D2E/DX2 ! ! D29 D(1,2,10,14) 62.7897 estimate D2E/DX2 ! ! D30 D(3,2,10,12) -21.4589 estimate D2E/DX2 ! ! D31 D(3,2,10,14) 162.2375 estimate D2E/DX2 ! ! D32 D(6,2,10,12) 108.7634 estimate D2E/DX2 ! ! D33 D(6,2,10,14) -67.5402 estimate D2E/DX2 ! ! D34 D(2,3,4,1) 0.2144 estimate D2E/DX2 ! ! D35 D(2,3,4,7) -179.979 estimate D2E/DX2 ! ! D36 D(8,3,4,1) -179.0544 estimate D2E/DX2 ! ! D37 D(8,3,4,7) 0.7522 estimate D2E/DX2 ! ! D38 D(1,9,13,15) 177.7977 estimate D2E/DX2 ! ! D39 D(11,9,13,15) -3.8097 estimate D2E/DX2 ! ! D40 D(2,10,14,16) -178.8815 estimate D2E/DX2 ! ! D41 D(12,10,14,16) 4.5062 estimate D2E/DX2 ! ! D42 D(9,13,15,17) -73.7085 estimate D2E/DX2 ! ! D43 D(9,13,15,18) 47.9633 estimate D2E/DX2 ! ! D44 D(9,13,15,19) 167.5771 estimate D2E/DX2 ! ! D45 D(10,14,16,20) 70.8591 estimate D2E/DX2 ! ! D46 D(10,14,16,21) -170.2506 estimate D2E/DX2 ! ! D47 D(10,14,16,22) -50.7397 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036266 -0.854550 -0.606473 2 6 0 -0.467599 -1.307991 -0.774037 3 6 0 -0.038479 -2.584208 -0.050273 4 6 0 1.240210 -2.201001 0.087810 5 1 0 1.562465 -0.752120 -1.580778 6 1 0 -0.746361 -1.455341 -1.840382 7 1 0 2.133144 -2.601551 0.506126 8 1 0 -0.637593 -3.424547 0.214161 9 6 0 1.292953 0.353162 0.255982 10 6 0 -1.549979 -0.514173 -0.092706 11 8 0 1.090011 0.534083 1.430393 12 8 0 -2.360244 -0.874934 0.722107 13 8 0 1.883336 1.309724 -0.542239 14 8 0 -1.549205 0.762128 -0.615339 15 6 0 2.176893 2.589973 0.078581 16 6 0 -2.517051 1.693982 -0.060757 17 1 0 1.238252 3.135488 0.214802 18 1 0 2.683308 2.440046 1.038123 19 1 0 2.827171 3.072208 -0.658527 20 1 0 -2.212131 1.953391 0.958493 21 1 0 -2.444159 2.547409 -0.742487 22 1 0 -3.516737 1.247256 -0.065442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579651 0.000000 3 C 2.110960 1.528629 0.000000 4 C 1.528579 2.111127 1.341999 0.000000 5 H 1.112047 2.254104 2.874372 2.233224 0.000000 6 H 2.249720 1.111986 2.231575 2.867124 2.427466 7 H 2.343721 3.174268 2.241836 1.064312 2.846267 8 H 3.174922 2.342059 1.065379 2.244810 3.899221 9 C 1.506083 2.630573 3.239544 2.560237 2.160549 10 C 2.658661 1.505292 2.563489 3.265445 3.458075 11 O 2.465768 3.267858 3.631749 3.050537 3.308275 12 O 3.647166 2.451141 2.984758 3.888966 4.550386 13 O 2.325024 3.526054 4.370138 3.624329 2.330820 14 O 3.049326 2.341036 3.714776 4.129817 3.592702 15 C 3.692569 4.786901 5.629976 4.881689 3.781611 16 C 4.406686 3.704168 4.944324 5.413869 4.993629 17 H 4.078688 4.861300 5.866449 5.338000 4.294499 18 H 4.033833 5.221103 5.816860 4.952267 4.278417 19 H 4.316188 5.482244 6.370005 5.557175 4.132253 20 H 4.570091 4.084319 5.131489 5.471355 5.292945 21 H 4.868797 4.332654 5.709637 6.067237 5.257629 22 H 5.043822 4.040871 5.174807 5.877287 5.664984 6 7 8 9 10 6 H 0.000000 7 H 3.887344 0.000000 8 H 2.847938 2.905090 0.000000 9 C 3.438637 3.082016 4.242622 0.000000 10 C 2.141488 4.275645 3.065435 2.992677 0.000000 11 O 4.245944 3.431413 4.487158 1.205470 3.223076 12 O 3.083479 4.818546 3.118664 3.882182 1.204408 13 O 4.030641 4.057037 5.416691 1.378666 3.913609 14 O 2.657528 5.111919 4.364327 3.000719 1.379163 15 C 5.347186 5.209283 6.641849 2.411668 4.853312 16 C 4.027486 6.355885 5.459605 4.051451 2.410850 17 H 5.407234 5.813718 6.822965 2.783168 4.603131 18 H 5.934851 5.099353 6.789753 2.626769 5.284591 19 H 5.887751 5.833492 7.414445 3.253208 5.686978 20 H 4.647756 6.311382 5.652912 3.916614 2.762668 21 H 4.484406 7.001609 6.312140 4.447209 3.255005 22 H 4.257866 6.860114 5.494851 4.902636 2.640362 11 12 13 14 15 11 O 0.000000 12 O 3.793581 0.000000 13 O 2.263241 4.937537 0.000000 14 O 3.347011 2.264182 3.476714 0.000000 15 C 2.689868 5.745026 1.452801 4.207891 0.000000 16 C 4.071829 2.690129 4.443297 1.453492 4.780724 17 H 2.875230 5.412025 2.079100 3.753916 1.094162 18 H 2.514988 6.043705 2.101220 4.843915 1.095288 19 H 3.717982 6.662984 2.002673 4.948838 1.094870 20 H 3.625088 2.842048 4.409008 2.082192 4.521395 21 H 4.611426 3.723508 4.505461 2.001084 4.693622 22 H 4.895739 2.541928 5.421441 2.099742 5.851586 16 17 18 19 20 16 C 0.000000 17 H 4.031894 0.000000 18 H 5.367298 1.802688 0.000000 19 H 5.551355 1.814214 1.816300 0.000000 20 H 1.095052 3.722307 4.920213 5.409350 0.000000 21 H 1.094718 3.849986 5.428906 5.298055 1.816598 22 H 1.094969 5.123854 6.409459 6.627773 1.802517 21 22 21 H 0.000000 22 H 1.816373 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.382252 -1.311091 -0.585785 2 6 0 -1.134054 -0.890985 -0.725861 3 6 0 -1.438718 -2.188169 0.023272 4 6 0 -0.150799 -2.547410 0.138040 5 1 0 0.859898 -1.520201 -1.568015 6 1 0 -1.471865 -0.881232 -1.785248 7 1 0 0.398103 -3.357898 0.555861 8 1 0 -2.388536 -2.573159 0.314240 9 6 0 1.264413 -0.416544 0.244795 10 6 0 -1.608173 0.368615 -0.051675 11 8 0 1.215805 -0.138451 1.416743 12 8 0 -2.467474 0.509457 0.780408 13 8 0 2.257269 0.063696 -0.582445 14 8 0 -0.936000 1.438500 -0.604505 15 6 0 3.204048 0.996323 0.004450 16 6 0 -1.242325 2.751524 -0.061577 17 1 0 2.706381 1.961555 0.138031 18 1 0 3.572641 0.612122 0.961625 19 1 0 3.994978 1.044832 -0.751074 20 1 0 -0.823493 2.821718 0.947775 21 1 0 -0.739084 3.423459 -0.764186 22 1 0 -2.325690 2.909605 -0.044569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1542513 0.8768024 0.5829833 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.722352507810 -2.477602000693 -1.106973928500 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 -2.143052076504 -1.683716844664 -1.371677749249 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 -2.718783105607 -4.135040539549 0.043978360559 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 -0.284969372068 -4.813906888133 0.260857213380 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 1.624971988540 -2.872763124585 -2.963118933195 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 -2.781422167231 -1.665286997680 -3.373628867973 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 0.752304828953 -6.345508110684 1.050425644483 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 -4.513678160947 -4.862564864413 0.593828326404 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 C9 Shell 9 SP 6 bf 21 - 24 2.389393992084 -0.787153635603 0.462596167324 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 C10 Shell 10 SP 6 bf 25 - 28 -3.039005612001 0.696581503736 -0.097651758346 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 O11 Shell 11 SP 6 bf 29 - 32 2.297539370440 -0.261634204968 2.677255804748 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 O12 Shell 12 SP 6 bf 33 - 36 -4.662850864151 0.962734327343 1.474756950688 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 O13 Shell 13 SP 6 bf 37 - 40 4.265620629576 0.120367085930 -1.100661044283 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 41 - 44 -1.768784055200 2.718370379820 -1.142349814537 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 C15 Shell 15 SP 6 bf 45 - 48 6.054773779350 1.882777983519 0.008409695829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 -2.347654084054 5.199626821511 -0.116364104566 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 5.114318807174 3.706802379867 0.260840919268 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 H18 Shell 18 S 6 bf 54 - 54 6.751313264149 1.156743253494 1.817208333475 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 55 - 55 7.549414196648 1.974447232139 -1.419324889141 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 56 - 56 -1.556175544219 5.332274076935 1.791035281744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -1.396667245521 6.469400066459 -1.444102001237 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -4.394916786925 5.498356982731 -0.084222365340 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 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7101044812 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.206988144384 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9948 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19035 -1.18549 -1.14725 -1.12477 -1.12367 Alpha occ. eigenvalues -- -0.98087 -0.97726 -0.88642 -0.88244 -0.77652 Alpha occ. eigenvalues -- -0.77316 -0.68756 -0.67547 -0.65090 -0.63412 Alpha occ. eigenvalues -- -0.62578 -0.60807 -0.59683 -0.58259 -0.54998 Alpha occ. eigenvalues -- -0.54477 -0.52897 -0.52029 -0.51498 -0.48930 Alpha occ. eigenvalues -- -0.47991 -0.47255 -0.45722 -0.41970 -0.41957 Alpha occ. eigenvalues -- -0.41837 -0.40527 -0.38975 Alpha virt. eigenvalues -- 0.00866 0.01139 0.02314 0.03774 0.04744 Alpha virt. eigenvalues -- 0.07980 0.09153 0.10547 0.10958 0.12066 Alpha virt. eigenvalues -- 0.12848 0.13569 0.15881 0.16463 0.18027 Alpha virt. eigenvalues -- 0.18454 0.18891 0.18970 0.19109 0.19208 Alpha virt. eigenvalues -- 0.19253 0.20537 0.20674 0.20784 0.21020 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19035 -1.18549 -1.14725 -1.12477 -1.12367 1 1 C 1S 0.17123 -0.07512 0.39307 0.06681 -0.04807 2 1PX -0.01947 -0.03264 -0.14963 0.03013 -0.01534 3 1PY 0.02473 -0.02516 -0.06221 0.02880 0.00422 4 1PZ 0.06038 -0.04241 0.03364 -0.02155 0.00446 5 2 C 1S 0.18326 0.03562 0.39984 0.03565 -0.01040 6 1PX 0.00675 -0.04878 0.08801 0.01878 0.00596 7 1PY 0.01693 0.04686 -0.11911 0.02550 0.05218 8 1PZ 0.05962 0.02477 0.05693 -0.01177 -0.01668 9 3 C 1S 0.12469 -0.00047 0.38974 -0.00646 -0.05291 10 1PX 0.04883 -0.01758 0.16788 0.00428 -0.01225 11 1PY 0.04316 0.01240 0.06861 0.00087 -0.00962 12 1PZ -0.01409 0.00005 -0.05347 -0.00489 0.00461 13 4 C 1S 0.12061 -0.03130 0.39055 0.00067 -0.04114 14 1PX -0.02064 -0.01002 -0.09701 0.00460 0.01271 15 1PY 0.06065 -0.01670 0.14236 0.00419 -0.01208 16 1PZ -0.01869 0.00254 -0.07690 -0.00845 0.00879 17 5 H 1S 0.04849 -0.02167 0.13262 0.04437 -0.02772 18 6 H 1S 0.05729 0.01367 0.13670 0.01988 0.00333 19 7 H 1S 0.03001 -0.01127 0.09874 -0.00087 -0.01081 20 8 H 1S 0.03244 0.00537 0.09766 -0.00493 -0.01768 21 9 C 1S 0.35864 -0.34448 -0.02095 0.07988 -0.05438 22 1PX -0.00193 -0.03149 -0.10862 0.15755 -0.10300 23 1PY 0.04796 -0.06562 -0.10564 0.04509 -0.02419 24 1PZ 0.16714 -0.17939 -0.11913 -0.27122 0.15349 25 10 C 1S 0.36531 0.34153 0.02379 0.05759 0.07293 26 1PX -0.10240 -0.15680 0.10689 0.11903 0.18992 27 1PY 0.03460 0.07083 -0.11202 0.09903 0.17526 28 1PZ 0.11022 0.14404 -0.09789 -0.10666 -0.16519 29 11 O 1S 0.43974 -0.45407 -0.19629 -0.30410 0.16671 30 1PX 0.01003 -0.02036 -0.03475 0.03590 -0.02494 31 1PY -0.05199 0.04849 -0.00593 0.04332 -0.02232 32 1PZ -0.22853 0.22867 0.06509 0.05821 -0.02951 33 12 O 1S 0.42252 0.48978 -0.19036 -0.16238 -0.26816 34 1PX 0.16561 0.17420 -0.03679 -0.01816 -0.03279 35 1PY -0.02253 -0.01693 -0.01971 0.03472 0.06055 36 1PZ -0.15790 -0.17163 0.03840 0.01996 0.03728 37 13 O 1S 0.14317 -0.17339 -0.14302 0.64547 -0.39881 38 1PX -0.04759 0.04235 -0.02520 -0.03000 0.01527 39 1PY -0.00583 0.00026 -0.03714 0.02567 -0.01629 40 1PZ 0.09325 -0.10365 -0.06217 0.13508 -0.08594 41 14 O 1S 0.16644 0.15311 -0.02572 0.40202 0.65894 42 1PX -0.07151 -0.07818 0.01928 -0.06113 -0.10115 43 1PY -0.04786 -0.02431 -0.05083 -0.00369 0.00591 44 1PZ 0.07211 0.07145 -0.02139 0.06648 0.11086 45 15 C 1S 0.05452 -0.06906 -0.08470 0.20326 -0.12793 46 1PX -0.03603 0.04212 0.03400 -0.10178 0.06322 47 1PY -0.02649 0.03236 0.02990 -0.09330 0.05890 48 1PZ 0.00606 -0.00417 0.00748 -0.04532 0.02784 49 16 C 1S 0.05831 0.06773 -0.04778 0.12874 0.21785 50 1PX -0.00725 -0.00905 0.00080 0.01270 0.02103 51 1PY -0.04845 -0.05005 0.01828 -0.08609 -0.14290 52 1PZ 0.00018 -0.00115 0.00363 -0.02735 -0.04575 53 17 H 1S 0.02420 -0.02929 -0.03275 0.07382 -0.04556 54 18 H 1S 0.03006 -0.03599 -0.03602 0.07294 -0.04647 55 19 H 1S 0.01170 -0.01652 -0.02792 0.06985 -0.04400 56 20 H 1S 0.02669 0.02880 -0.01898 0.04663 0.07880 57 21 H 1S 0.01276 0.01598 -0.01652 0.04434 0.07502 58 22 H 1S 0.03065 0.03555 -0.02125 0.04677 0.07922 6 7 8 9 10 O O O O O Eigenvalues -- -0.98087 -0.97726 -0.88642 -0.88244 -0.77652 1 1 C 1S -0.25326 -0.01801 -0.14081 0.36102 -0.16488 2 1PX -0.17584 -0.04128 -0.09963 0.08394 0.13475 3 1PY -0.06848 -0.13578 0.11207 0.09664 0.01342 4 1PZ -0.03286 0.02740 -0.07024 -0.00986 0.17125 5 2 C 1S 0.18090 -0.18419 0.38448 0.06858 -0.20067 6 1PX -0.09297 0.03460 -0.12030 0.12396 -0.10186 7 1PY 0.02077 -0.21016 0.08199 0.09370 0.16600 8 1PZ 0.02354 0.01154 -0.00972 -0.04889 0.15143 9 3 C 1S 0.15858 0.20443 0.01972 -0.34216 0.11114 10 1PX -0.00717 0.09424 -0.12904 -0.01350 0.02227 11 1PY 0.02975 -0.07295 0.14673 0.08333 -0.14473 12 1PZ -0.01675 0.01846 -0.06878 -0.03861 0.13791 13 4 C 1S 0.00962 0.25854 -0.30207 -0.16719 0.23542 14 1PX -0.10069 -0.07465 -0.05007 0.19431 -0.03224 15 1PY -0.02257 0.00317 0.01957 0.08452 -0.13224 16 1PZ 0.00939 -0.00859 -0.00815 -0.04875 0.12902 17 5 H 1S -0.12828 -0.01825 -0.06038 0.16999 -0.12910 18 6 H 1S 0.08009 -0.09239 0.19299 0.03652 -0.15567 19 7 H 1S -0.01031 0.09840 -0.16405 -0.07116 0.19051 20 8 H 1S 0.06842 0.06920 0.03027 -0.17505 0.09355 21 9 C 1S -0.31590 -0.10694 -0.05207 0.15510 0.17909 22 1PX 0.01289 0.01105 0.04175 -0.16748 0.03451 23 1PY 0.09000 0.00038 0.08109 -0.13235 -0.01133 24 1PZ 0.20735 0.07638 0.01568 -0.07196 -0.04201 25 10 C 1S 0.14283 -0.30133 0.15046 0.02305 0.28164 26 1PX 0.06053 -0.13432 0.01753 0.01378 0.07033 27 1PY -0.05586 0.05038 -0.23060 -0.03923 0.04161 28 1PZ -0.08875 0.15797 -0.07857 0.00078 -0.04584 29 11 O 1S 0.14575 0.04788 0.05299 -0.13464 -0.18697 30 1PX 0.01453 0.00889 0.00798 -0.04421 0.02447 31 1PY 0.03818 0.00237 0.03141 -0.04183 -0.02717 32 1PZ 0.07031 0.02757 0.01182 -0.04869 -0.12153 33 12 O 1S -0.10128 0.14104 -0.15647 -0.00038 -0.26973 34 1PX 0.01465 -0.04565 0.02058 0.00852 0.14551 35 1PY -0.02472 0.03048 -0.07094 -0.00335 0.01503 36 1PZ -0.02489 0.05520 -0.04385 -0.00128 -0.12733 37 13 O 1S -0.02030 -0.00788 0.08675 -0.27414 -0.14240 38 1PX 0.31029 0.12081 -0.03620 0.06077 -0.12016 39 1PY 0.24471 0.08479 -0.01441 0.05985 -0.06635 40 1PZ 0.00679 0.00395 -0.00750 0.01540 0.10958 41 14 O 1S 0.02165 -0.02470 -0.25276 -0.10362 -0.24054 42 1PX -0.01683 0.02871 -0.00769 0.00709 -0.12993 43 1PY -0.14811 0.38609 0.10729 0.02746 -0.22571 44 1PZ -0.01428 0.03171 0.01538 0.01008 0.11766 45 15 C 1S 0.46568 0.18070 -0.14761 0.41582 0.08290 46 1PX -0.00533 -0.00011 -0.03299 0.09339 0.04402 47 1PY -0.01774 -0.00649 -0.02483 0.08928 0.06060 48 1PZ -0.03907 -0.01410 -0.01185 0.04062 0.08572 49 16 C 1S -0.16946 0.46372 0.42034 0.13568 0.14343 50 1PX -0.00896 0.02590 -0.01455 -0.00525 -0.08637 51 1PY 0.00386 -0.01186 0.11687 0.04458 0.12340 52 1PZ 0.00974 -0.03064 0.03202 0.01679 0.11871 53 17 H 1S 0.19698 0.07725 -0.07072 0.21169 0.06422 54 18 H 1S 0.19160 0.07522 -0.07313 0.20578 0.07694 55 19 H 1S 0.21748 0.08489 -0.07653 0.21405 0.02599 56 20 H 1S -0.07157 0.19531 0.20662 0.07058 0.11546 57 21 H 1S -0.07891 0.21805 0.21622 0.07020 0.04673 58 22 H 1S -0.07061 0.19183 0.20575 0.06778 0.12614 11 12 13 14 15 O O O O O Eigenvalues -- -0.77316 -0.68756 -0.67547 -0.65090 -0.63412 1 1 C 1S -0.14508 -0.15944 -0.05691 0.09781 0.06070 2 1PX 0.05900 -0.06032 0.01995 0.31945 -0.00547 3 1PY 0.18088 -0.12620 0.10325 -0.01115 -0.11076 4 1PZ 0.03143 -0.01664 0.31931 -0.13958 -0.09163 5 2 C 1S 0.05974 0.18553 0.00964 -0.03320 -0.07470 6 1PX -0.11477 -0.12115 -0.05354 -0.20670 0.02775 7 1PY -0.12475 0.12221 0.15162 0.11753 -0.03605 8 1PZ 0.03492 -0.16952 0.26573 -0.11378 0.23405 9 3 C 1S 0.33012 -0.24103 -0.05900 0.12271 -0.02699 10 1PX -0.19963 0.17196 0.01633 -0.29903 0.06419 11 1PY 0.02139 0.01975 0.08812 -0.14367 0.09460 12 1PZ 0.00361 -0.05836 0.09277 0.07274 -0.01146 13 4 C 1S -0.24460 0.27282 0.04936 0.02604 -0.03019 14 1PX -0.20932 0.17745 0.07861 0.11400 -0.00338 15 1PY 0.02376 -0.19916 0.02296 -0.19171 0.10357 16 1PZ 0.02274 0.06074 0.12789 0.06402 -0.07196 17 5 H 1S -0.08880 -0.06429 -0.20719 0.22274 0.09195 18 6 H 1S 0.02912 0.20833 -0.14452 0.10112 -0.18965 19 7 H 1S -0.18337 0.30094 0.06976 0.16130 -0.08606 20 8 H 1S 0.25481 -0.22648 -0.04242 0.27850 -0.07539 21 9 C 1S 0.25527 0.00884 0.08913 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1 C 1S -0.00447 0.01992 0.03448 -0.17436 0.04595 2 1PX 0.00388 -0.00213 0.06791 -0.04151 0.06205 3 1PY -0.15319 0.03154 -0.03839 0.13919 -0.11884 4 1PZ 0.09391 -0.05082 -0.18555 0.19355 0.22937 5 2 C 1S 0.00031 -0.01420 0.06378 0.15043 0.05427 6 1PX -0.09684 -0.01515 -0.05123 -0.07553 -0.14343 7 1PY -0.14851 -0.05101 -0.01979 -0.09690 -0.04926 8 1PZ -0.02774 -0.10072 -0.21279 -0.13912 0.18419 9 3 C 1S -0.01376 -0.01042 0.01568 -0.05030 0.00516 10 1PX 0.01815 -0.00096 -0.22387 0.12250 -0.25572 11 1PY 0.11342 -0.03512 -0.08392 0.08842 0.22240 12 1PZ -0.09277 -0.02589 -0.03410 -0.07552 -0.01091 13 4 C 1S -0.05421 0.02113 0.01837 0.04596 -0.00274 14 1PX 0.03815 0.00361 0.15133 -0.01359 0.33015 15 1PY 0.15424 -0.05564 -0.20579 -0.07268 0.07672 16 1PZ -0.09173 -0.00541 0.01087 0.09420 0.03794 17 5 H 1S -0.04162 0.03305 0.14959 -0.22059 -0.08744 18 6 H 1S 0.03376 0.05999 0.18063 0.17745 -0.06553 19 7 H 1S -0.11536 0.03870 0.17180 0.08379 0.09114 20 8 H 1S -0.06101 -0.00156 0.15661 -0.13882 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-0.54477 -0.52897 -0.52029 -0.51498 -0.48930 1 1 C 1S -0.05064 -0.02788 -0.03526 -0.00694 -0.06952 2 1PX 0.10373 -0.02989 -0.04438 -0.03763 0.17074 3 1PY -0.26766 -0.13394 0.14439 -0.16363 -0.10033 4 1PZ 0.03815 -0.14198 0.13497 0.18149 -0.06834 5 2 C 1S -0.06590 0.03359 0.05331 0.00232 -0.06736 6 1PX -0.20688 -0.00982 0.06886 -0.11630 -0.20391 7 1PY -0.13112 -0.06226 -0.06337 -0.28331 -0.07778 8 1PZ -0.03031 0.11931 -0.23246 0.03678 -0.12389 9 3 C 1S 0.01297 -0.00417 -0.00177 0.00446 0.00893 10 1PX 0.04732 -0.10633 -0.00763 -0.25922 0.14241 11 1PY 0.08730 0.10248 -0.06542 0.23964 -0.03177 12 1PZ -0.12410 -0.06510 -0.01087 -0.16642 -0.10896 13 4 C 1S -0.00155 -0.00205 -0.01192 0.00960 0.01271 14 1PX 0.02437 0.14398 -0.03001 0.36905 -0.12299 15 1PY 0.15415 -0.06677 -0.04379 0.03589 -0.00138 16 1PZ -0.15172 -0.03807 0.05993 -0.06261 -0.10090 17 5 H 1S 0.01828 0.08822 -0.13812 -0.10830 0.08208 18 6 H 1S 0.02828 -0.06240 0.17669 0.00007 0.09994 19 7 H 1S -0.11863 0.08129 0.02397 0.11098 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27 28 29 30 O O O O O Eigenvalues -- -0.47991 -0.47255 -0.45722 -0.41970 -0.41957 1 1 C 1S -0.00114 0.04791 0.07692 -0.02247 0.00523 2 1PX 0.12455 -0.37353 -0.17120 -0.06493 0.04548 3 1PY 0.11380 0.20707 -0.27229 -0.03154 -0.01513 4 1PZ 0.13484 -0.03911 0.31271 -0.01643 0.03538 5 2 C 1S -0.00759 0.05185 -0.07816 -0.00980 -0.00993 6 1PX -0.09096 0.41740 0.09913 0.04871 -0.05138 7 1PY -0.11531 -0.08034 0.28903 -0.00895 0.00834 8 1PZ -0.12702 0.03157 -0.32324 -0.00840 -0.02234 9 3 C 1S 0.00880 -0.03569 -0.06448 -0.00864 0.00278 10 1PX 0.07338 -0.17970 -0.15450 -0.02890 0.00922 11 1PY 0.02518 -0.00025 -0.33642 -0.07631 -0.00637 12 1PZ -0.05000 0.06758 0.18138 -0.10591 -0.00419 13 4 C 1S 0.00574 -0.04202 0.06243 -0.00083 0.00987 14 1PX -0.05015 0.13144 0.09607 0.00977 -0.00112 15 1PY -0.00797 -0.12852 0.35205 -0.05913 0.03043 16 1PZ 0.03532 0.12403 -0.17177 -0.12252 -0.01282 17 5 H 1S -0.07981 -0.09522 -0.19024 -0.02248 -0.00489 18 6 H 1S 0.11151 -0.09135 0.17921 -0.01805 0.02367 19 7 H 1S 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21 H 1S 0.00000 0.84403 58 22 H 1S 0.00000 0.00000 0.84900 Gross orbital populations: 1 1 1 C 1S 1.11516 2 1PX 0.97626 3 1PY 1.01353 4 1PZ 1.10173 5 2 C 1S 1.11470 6 1PX 0.99745 7 1PY 0.98924 8 1PZ 1.11144 9 3 C 1S 1.12561 10 1PX 1.04370 11 1PY 0.96017 12 1PZ 0.98546 13 4 C 1S 1.12415 14 1PX 1.00107 15 1PY 1.00688 16 1PZ 1.00643 17 5 H 1S 0.81191 18 6 H 1S 0.81447 19 7 H 1S 0.82928 20 8 H 1S 0.82625 21 9 C 1S 1.09727 22 1PX 0.75647 23 1PY 0.73306 24 1PZ 0.79263 25 10 C 1S 1.09678 26 1PX 0.73443 27 1PY 0.81550 28 1PZ 0.73544 29 11 O 1S 1.85049 30 1PX 1.72628 31 1PY 1.60955 32 1PZ 1.30373 33 12 O 1S 1.85018 34 1PX 1.40280 35 1PY 1.82096 36 1PZ 1.40700 37 13 O 1S 1.85009 38 1PX 1.45891 39 1PY 1.60179 40 1PZ 1.52252 41 14 O 1S 1.84982 42 1PX 1.67894 43 1PY 1.26521 44 1PZ 1.64676 45 15 C 1S 1.10453 46 1PX 0.97160 47 1PY 0.99163 48 1PZ 1.10900 49 16 C 1S 1.10530 50 1PX 1.14641 51 1PY 0.81119 52 1PZ 1.11187 53 17 H 1S 0.85381 54 18 H 1S 0.84780 55 19 H 1S 0.84366 56 20 H 1S 0.84867 57 21 H 1S 0.84403 58 22 H 1S 0.84900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212839 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114945 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138534 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811911 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814472 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.433313 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.440727 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176753 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.174765 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853811 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847797 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.843660 0.000000 0.000000 0.000000 20 H 0.000000 0.848672 0.000000 0.000000 21 H 0.000000 0.000000 0.844035 0.000000 22 H 0.000000 0.000000 0.000000 0.849004 Mulliken charges: 1 1 C -0.206677 2 C -0.212839 3 C -0.114945 4 C -0.138534 5 H 0.188089 6 H 0.185528 7 H 0.170721 8 H 0.173753 9 C 0.620574 10 C 0.617854 11 O -0.490049 12 O -0.480938 13 O -0.433313 14 O -0.440727 15 C -0.176753 16 C -0.174765 17 H 0.146189 18 H 0.152203 19 H 0.156340 20 H 0.151328 21 H 0.155965 22 H 0.150996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018588 2 C -0.027311 3 C 0.058808 4 C 0.032187 9 C 0.620574 10 C 0.617854 11 O -0.490049 12 O -0.480938 13 O -0.433313 14 O -0.440727 15 C 0.277980 16 C 0.283523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5805 Y= 0.2517 Z= -2.7454 Tot= 3.1779 N-N= 4.307101044812D+02 E-N=-7.766614518561D+02 KE=-3.973239304356D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190352 -1.007893 2 O -1.185491 -0.976238 3 O -1.147247 -1.103908 4 O -1.124772 -0.923175 5 O -1.123673 -0.924418 6 O -0.980866 -0.921098 7 O -0.977260 -0.921327 8 O -0.886423 -0.871311 9 O -0.882444 -0.867474 10 O -0.776525 -0.708787 11 O -0.773162 -0.715956 12 O -0.687559 -0.643291 13 O -0.675466 -0.580895 14 O -0.650901 -0.589771 15 O -0.634125 -0.520802 16 O -0.625779 -0.517340 17 O -0.608070 -0.498397 18 O -0.596835 -0.523368 19 O -0.582590 -0.515841 20 O -0.549980 -0.498421 21 O -0.544772 -0.497807 22 O -0.528974 -0.465802 23 O -0.520287 -0.465242 24 O -0.514980 -0.447357 25 O -0.489300 -0.427546 26 O -0.479905 -0.387591 27 O -0.472552 -0.402245 28 O -0.457224 -0.435864 29 O -0.419704 -0.291824 30 O -0.419571 -0.286344 31 O -0.418368 -0.295261 32 O -0.405269 -0.265033 33 O -0.389746 -0.368569 34 V 0.008658 -0.283760 35 V 0.011391 -0.228605 36 V 0.023137 -0.210518 37 V 0.037738 -0.209084 38 V 0.047440 -0.198068 39 V 0.079800 -0.226553 40 V 0.091535 -0.219753 41 V 0.105471 -0.186819 42 V 0.109579 -0.179561 43 V 0.120656 -0.142417 44 V 0.128480 -0.123832 45 V 0.135691 -0.175040 46 V 0.158808 -0.124230 47 V 0.164628 -0.092739 48 V 0.180268 -0.232055 49 V 0.184539 -0.241802 50 V 0.188910 -0.246090 51 V 0.189699 -0.243170 52 V 0.191089 -0.253700 53 V 0.192081 -0.230420 54 V 0.192532 -0.225713 55 V 0.205366 -0.267836 56 V 0.206740 -0.272732 57 V 0.207839 -0.245726 58 V 0.210197 -0.230678 Total kinetic energy from orbitals=-3.973239304356D+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 -0.000029249 0.000044564 -0.000016571 2 6 -0.000013032 -0.000015125 0.000005105 3 6 0.000042387 0.000015201 0.000017536 4 6 0.000024553 0.000059548 -0.000003805 5 1 -0.000003564 0.000003883 -0.000002062 6 1 -0.000001190 -0.000003504 0.000001406 7 1 0.000002658 0.000008627 -0.000001623 8 1 0.000006661 0.000000552 0.000002829 9 6 -0.000047834 0.000087412 -0.000001129 10 6 -0.000045533 -0.000045262 0.000005669 11 8 -0.000257570 0.000176776 -0.000171754 12 8 -0.000085888 -0.000118079 -0.000077189 13 8 0.000187162 -0.000067807 0.000037081 14 8 -0.000032615 -0.000032026 0.000085392 15 6 0.000215598 -0.000046538 -0.000006851 16 6 -0.000019510 -0.000038875 0.000100445 17 1 0.000027733 -0.000000498 -0.000006184 18 1 0.000011101 -0.000004450 -0.000001373 19 1 0.000020448 -0.000012627 0.000006000 20 1 0.000002112 -0.000002724 0.000005175 21 1 -0.000005930 -0.000004884 0.000009168 22 1 0.000001499 -0.000004164 0.000012733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257570 RMS 0.000066477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559407 RMS 0.000180360 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00531 0.00685 0.00696 0.00961 0.00984 Eigenvalues --- 0.00987 0.00993 0.01128 0.01805 0.01967 Eigenvalues --- 0.01974 0.03381 0.03726 0.05013 0.06369 Eigenvalues --- 0.06907 0.07665 0.08751 0.10274 0.10278 Eigenvalues --- 0.10640 0.10914 0.10920 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19989 0.24171 0.24966 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26641 Eigenvalues --- 0.29533 0.31747 0.31828 0.32384 0.32391 Eigenvalues --- 0.34209 0.34235 0.34245 0.34256 0.34273 Eigenvalues --- 0.34336 0.37791 0.37820 0.37880 0.37958 Eigenvalues --- 0.49256 0.49347 0.51098 1.02122 1.02639 RFO step: Lambda=-1.74695013D-04 EMin= 5.31032639D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05464289 RMS(Int)= 0.00083388 Iteration 2 RMS(Cart)= 0.00166552 RMS(Int)= 0.00003562 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98511 0.00034 0.00000 0.00137 0.00135 2.98646 R2 2.88859 0.00000 0.00000 -0.00024 -0.00024 2.88835 R3 2.10146 0.00000 0.00000 0.00000 0.00000 2.10146 R4 2.84608 0.00005 0.00000 0.00016 0.00016 2.84624 R5 2.88869 -0.00007 0.00000 0.00000 0.00000 2.88869 R6 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 R7 2.84459 0.00007 0.00000 0.00021 0.00021 2.84480 R8 2.53601 -0.00014 0.00000 -0.00026 -0.00025 2.53576 R9 2.01327 0.00000 0.00000 -0.00001 -0.00001 2.01327 R10 2.01126 0.00000 0.00000 0.00000 0.00000 2.01125 R11 2.27801 -0.00010 0.00000 -0.00010 -0.00010 2.27791 R12 2.60530 0.00009 0.00000 0.00018 0.00018 2.60548 R13 2.27600 0.00004 0.00000 0.00004 0.00004 2.27604 R14 2.60624 -0.00016 0.00000 -0.00032 -0.00032 2.60592 R15 2.74540 0.00000 0.00000 -0.00001 -0.00001 2.74538 R16 2.74670 0.00003 0.00000 0.00008 0.00008 2.74678 R17 2.06767 -0.00002 0.00000 -0.00007 -0.00007 2.06759 R18 2.06979 0.00000 0.00000 0.00001 0.00001 2.06981 R19 2.06900 0.00000 0.00000 0.00001 0.00001 2.06901 R20 2.06935 0.00000 0.00000 0.00001 0.00001 2.06936 R21 2.06872 -0.00001 0.00000 -0.00003 -0.00003 2.06869 R22 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A1 1.49307 -0.00017 0.00000 -0.00021 -0.00025 1.49282 A2 1.96490 0.00009 0.00000 0.00155 0.00156 1.96646 A3 2.04113 0.00031 0.00000 0.00335 0.00336 2.04449 A4 1.99978 0.00004 0.00000 -0.00335 -0.00334 1.99644 A5 2.00811 0.00005 0.00000 0.00151 0.00153 2.00964 A6 1.92539 -0.00026 0.00000 -0.00224 -0.00226 1.92313 A7 1.49289 0.00000 0.00000 -0.00032 -0.00036 1.49253 A8 1.95889 -0.00013 0.00000 -0.00064 -0.00064 1.95825 A9 2.07735 0.00035 0.00000 0.00401 0.00403 2.08137 A10 1.99740 0.00005 0.00000 0.00071 0.00071 1.99812 A11 2.01288 -0.00032 0.00000 -0.00503 -0.00501 2.00787 A12 1.90040 0.00004 0.00000 0.00097 0.00095 1.90135 A13 1.64867 0.00002 0.00000 0.00028 0.00022 1.64889 A14 2.23722 0.00000 0.00000 -0.00016 -0.00015 2.23707 A15 2.39722 -0.00001 0.00000 -0.00024 -0.00023 2.39699 A16 1.64854 0.00015 0.00000 0.00035 0.00029 1.64883 A17 2.24204 -0.00008 0.00000 -0.00021 -0.00021 2.24183 A18 2.39260 -0.00007 0.00000 -0.00010 -0.00010 2.39250 A19 2.27779 0.00024 0.00000 0.00064 0.00044 2.27823 A20 1.87319 -0.00030 0.00000 -0.00152 -0.00172 1.87147 A21 2.13178 0.00006 0.00000 -0.00011 -0.00031 2.13147 A22 2.25492 -0.00036 0.00000 -0.00139 -0.00139 2.25353 A23 1.89241 0.00056 0.00000 0.00231 0.00230 1.89471 A24 2.13405 -0.00019 0.00000 -0.00068 -0.00069 2.13336 A25 2.03817 0.00027 0.00000 0.00106 0.00106 2.03923 A26 2.03570 -0.00036 0.00000 -0.00143 -0.00143 2.03427 A27 1.89569 0.00003 0.00000 0.00021 0.00021 1.89590 A28 1.92534 -0.00001 0.00000 -0.00008 -0.00008 1.92526 A29 1.79308 -0.00001 0.00000 -0.00012 -0.00012 1.79296 A30 1.93459 0.00001 0.00000 0.00008 0.00008 1.93467 A31 1.95383 0.00001 0.00000 0.00007 0.00007 1.95389 A32 1.95571 -0.00002 0.00000 -0.00017 -0.00017 1.95554 A33 1.89821 -0.00001 0.00000 -0.00008 -0.00008 1.89814 A34 1.79041 0.00002 0.00000 0.00011 0.00011 1.79053 A35 1.92276 0.00000 0.00000 -0.00001 -0.00001 1.92275 A36 1.95672 0.00000 0.00000 0.00001 0.00001 1.95673 A37 1.93355 -0.00001 0.00000 -0.00008 -0.00008 1.93347 A38 1.95647 0.00000 0.00000 0.00005 0.00005 1.95652 D1 0.00318 -0.00004 0.00000 -0.01287 -0.01287 -0.00969 D2 -1.99718 -0.00007 0.00000 -0.01344 -0.01343 -2.01061 D3 2.03787 -0.00034 0.00000 -0.01812 -0.01812 2.01975 D4 2.00682 -0.00005 0.00000 -0.01644 -0.01645 1.99037 D5 0.00646 -0.00009 0.00000 -0.01701 -0.01701 -0.01055 D6 -2.24167 -0.00036 0.00000 -0.02169 -0.02170 -2.26338 D7 -2.01981 -0.00005 0.00000 -0.01501 -0.01501 -2.03482 D8 2.26302 -0.00009 0.00000 -0.01558 -0.01557 2.24744 D9 0.01488 -0.00036 0.00000 -0.02026 -0.02026 -0.00538 D10 -0.00362 0.00004 0.00000 0.01466 0.01466 0.01104 D11 3.14091 -0.00006 0.00000 0.00511 0.00510 -3.13717 D12 -1.97276 0.00002 0.00000 0.01341 0.01342 -1.95935 D13 1.17176 -0.00008 0.00000 0.00386 0.00386 1.17562 D14 2.05123 0.00032 0.00000 0.01853 0.01853 2.06975 D15 -1.08743 0.00022 0.00000 0.00898 0.00897 -1.07846 D16 1.09870 -0.00019 0.00000 -0.02738 -0.02739 1.07131 D17 -2.07414 -0.00056 0.00000 -0.06461 -0.06463 -2.13876 D18 -0.61409 -0.00019 0.00000 -0.02982 -0.02980 -0.64389 D19 2.49626 -0.00055 0.00000 -0.06705 -0.06704 2.42922 D20 -2.90932 -0.00004 0.00000 -0.02427 -0.02427 -2.93358 D21 0.20103 -0.00040 0.00000 -0.06150 -0.06150 0.13953 D22 -0.00362 0.00004 0.00000 0.01466 0.01466 0.01104 D23 3.12697 0.00011 0.00000 0.00565 0.00565 3.13262 D24 1.95855 -0.00010 0.00000 0.01388 0.01387 1.97242 D25 -1.19404 -0.00003 0.00000 0.00487 0.00486 -1.18919 D26 -2.09969 -0.00029 0.00000 0.01124 0.01124 -2.08845 D27 1.03090 -0.00023 0.00000 0.00223 0.00223 1.03314 D28 -2.11022 0.00000 0.00000 -0.00735 -0.00733 -2.11755 D29 1.09589 -0.00004 0.00000 -0.01160 -0.01157 1.08432 D30 -0.37453 0.00000 0.00000 -0.00869 -0.00872 -0.38324 D31 2.83158 -0.00005 0.00000 -0.01293 -0.01296 2.81862 D32 1.89828 -0.00017 0.00000 -0.01109 -0.01109 1.88719 D33 -1.17880 -0.00022 0.00000 -0.01533 -0.01533 -1.19413 D34 0.00374 -0.00004 0.00000 -0.01515 -0.01515 -0.01141 D35 -3.14123 0.00007 0.00000 -0.00416 -0.00416 3.13779 D36 -3.12509 -0.00012 0.00000 -0.00469 -0.00470 -3.12979 D37 0.01313 -0.00001 0.00000 0.00629 0.00629 0.01942 D38 3.10315 0.00050 0.00000 0.03367 0.03366 3.13681 D39 -0.06649 0.00018 0.00000 0.00026 0.00027 -0.06622 D40 -3.12207 0.00010 0.00000 0.00617 0.00617 -3.11590 D41 0.07865 0.00007 0.00000 0.00232 0.00232 0.08097 D42 -1.28646 -0.00002 0.00000 -0.00151 -0.00151 -1.28797 D43 0.83712 0.00000 0.00000 -0.00132 -0.00132 0.83580 D44 2.92477 -0.00003 0.00000 -0.00162 -0.00162 2.92315 D45 1.23672 0.00000 0.00000 0.00068 0.00068 1.23741 D46 -2.97143 0.00000 0.00000 0.00072 0.00072 -2.97071 D47 -0.88557 0.00002 0.00000 0.00084 0.00084 -0.88474 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.249535 0.001800 NO RMS Displacement 0.054232 0.001200 NO Predicted change in Energy=-8.913956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022441 -0.830551 -0.607323 2 6 0 -0.475279 -1.303465 -0.782682 3 6 0 -0.032832 -2.574253 -0.057390 4 6 0 1.235266 -2.166364 0.104347 5 1 0 1.558509 -0.736403 -1.577073 6 1 0 -0.746327 -1.453051 -1.850702 7 1 0 2.127964 -2.549900 0.538795 8 1 0 -0.621126 -3.424489 0.199576 9 6 0 1.262409 0.391339 0.239988 10 6 0 -1.574761 -0.531829 -0.103005 11 8 0 1.026516 0.595953 1.404259 12 8 0 -2.387171 -0.914066 0.699824 13 8 0 1.926314 1.309267 -0.545902 14 8 0 -1.585076 0.752326 -0.605462 15 6 0 2.259409 2.581713 0.070979 16 6 0 -2.566648 1.663347 -0.040377 17 1 0 1.344466 3.174111 0.166112 18 1 0 2.722530 2.419779 1.050248 19 1 0 2.959219 3.021941 -0.646805 20 1 0 -2.269395 1.909767 0.984354 21 1 0 -2.501169 2.528585 -0.707796 22 1 0 -3.560787 1.204678 -0.056828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580367 0.000000 3 C 2.111048 1.528631 0.000000 4 C 1.528451 2.111250 1.341866 0.000000 5 H 1.112047 2.255861 2.866967 2.230795 0.000000 6 H 2.249897 1.111985 2.232071 2.873629 2.429142 7 H 2.343486 3.174393 2.241666 1.064310 2.844283 8 H 3.175046 2.341975 1.065374 2.244580 3.890129 9 C 1.506166 2.633965 3.249742 2.561441 2.158979 10 C 2.662523 1.505405 2.559516 3.257445 3.468734 11 O 2.466047 3.262803 3.648128 3.060023 3.308554 12 O 3.652542 2.450467 2.978675 3.878775 4.558972 13 O 2.323700 3.556695 4.377057 3.602830 2.320208 14 O 3.050352 2.342932 3.711600 4.120304 3.611436 15 C 3.692388 4.827200 5.644009 4.857388 3.770575 16 C 4.407098 3.704971 4.937385 5.398349 5.013697 17 H 4.091359 4.925481 5.915285 5.341948 4.286797 18 H 4.025232 5.239099 5.810270 4.913185 4.268401 19 H 4.312119 5.524796 6.373161 5.518582 4.117346 20 H 4.569350 4.082417 5.117996 5.447192 5.311871 21 H 4.869262 4.335256 5.705670 6.055003 5.281740 22 H 5.044916 4.042030 5.169796 5.864471 5.682089 6 7 8 9 10 6 H 0.000000 7 H 3.895423 0.000000 8 H 2.847084 2.904733 0.000000 9 C 3.436245 3.080480 4.255571 0.000000 10 C 2.142288 4.265523 3.060793 3.003235 0.000000 11 O 4.235110 3.443632 4.508873 1.205420 3.210978 12 O 3.080269 4.805031 3.109885 3.903199 1.204429 13 O 4.059054 4.013776 5.427121 1.378762 3.980367 14 O 2.667922 5.099086 4.361545 2.992200 1.378994 15 C 5.385781 5.154569 6.662469 2.412532 4.942194 16 C 4.037670 6.334530 5.452404 4.044537 2.409680 17 H 5.463477 5.789392 6.885216 2.784961 4.725284 18 H 5.953763 5.031183 6.786689 2.627364 5.339354 19 H 5.933464 5.756913 7.422378 3.253557 5.786362 20 H 4.654656 6.278846 5.637992 3.915781 2.761568 21 H 4.498792 6.983829 6.308485 4.430647 3.254249 22 H 4.266461 6.842040 5.489676 4.900289 2.638539 11 12 13 14 15 11 O 0.000000 12 O 3.798638 0.000000 13 O 2.263090 5.010109 0.000000 14 O 3.299066 2.263623 3.555782 0.000000 15 C 2.690893 5.848643 1.452795 4.310950 0.000000 16 C 4.017105 2.687595 4.535155 1.453535 4.913922 17 H 2.877673 5.560860 2.079219 3.878477 1.094123 18 H 2.515577 6.111168 2.101164 4.906856 1.095295 19 H 3.718551 6.774176 2.002580 5.079712 1.094874 20 H 3.572878 2.840574 4.506246 2.082180 4.668601 21 H 4.543171 3.721053 4.595166 2.001198 4.824150 22 H 4.852697 2.537513 5.509846 2.099775 5.982244 16 17 18 19 20 16 C 0.000000 17 H 4.197840 0.000000 18 H 5.453170 1.802713 0.000000 19 H 5.722652 1.814226 1.816207 0.000000 20 H 1.095060 3.915109 5.018343 5.588919 0.000000 21 H 1.094702 3.996164 5.512675 5.482970 1.816598 22 H 1.094970 5.290546 6.494779 6.794189 1.802471 21 22 21 H 0.000000 22 H 1.816391 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.430900 -1.283157 -0.571813 2 6 0 -1.102017 -0.931652 -0.727276 3 6 0 -1.354471 -2.234062 0.032136 4 6 0 -0.052524 -2.524942 0.176807 5 1 0 0.922597 -1.496768 -1.546110 6 1 0 -1.430819 -0.946356 -1.789436 7 1 0 0.528646 -3.299613 0.618260 8 1 0 -2.288698 -2.660444 0.315756 9 6 0 1.274432 -0.334903 0.239240 10 6 0 -1.643508 0.307215 -0.065278 11 8 0 1.196627 -0.012650 1.398178 12 8 0 -2.522650 0.409854 0.751559 13 8 0 2.298568 0.099372 -0.575335 14 8 0 -1.008251 1.406163 -0.604152 15 6 0 3.243791 1.038554 0.003548 16 6 0 -1.379425 2.702378 -0.061177 17 1 0 2.759344 2.016146 0.085584 18 1 0 3.577832 0.685447 0.985078 19 1 0 4.057059 1.045037 -0.729461 20 1 0 -0.979594 2.786094 0.954837 21 1 0 -0.895033 3.398582 -0.753302 22 1 0 -2.468754 2.813374 -0.060329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1745820 0.8553048 0.5761486 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1653358737 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.004847 0.001985 -0.016943 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207055727838 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9948 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 -0.001812469 0.000988417 0.000547732 2 6 0.000347971 -0.000527733 -0.001026912 3 6 -0.000212704 0.000436210 0.001041777 4 6 0.000503195 -0.000410939 -0.000850454 5 1 -0.000185853 -0.000070221 -0.000248464 6 1 -0.000071085 0.000077312 0.000059654 7 1 0.000011673 0.000037047 0.000079204 8 1 0.000013794 -0.000061091 -0.000075252 9 6 0.002802056 -0.001481251 0.001136315 10 6 0.000664631 0.000403938 0.000231629 11 8 -0.001351804 0.000684495 -0.000433333 12 8 -0.000265205 -0.000336421 -0.000098475 13 8 -0.000428494 0.000334950 -0.000223147 14 8 0.000086931 -0.000169612 -0.000150312 15 6 -0.000060724 -0.000013670 -0.000078744 16 6 -0.000147393 0.000101871 0.000001972 17 1 0.000032033 0.000048326 0.000022957 18 1 -0.000017160 -0.000039114 -0.000006433 19 1 0.000014720 -0.000011342 0.000000313 20 1 0.000071463 0.000008416 0.000035739 21 1 0.000009283 -0.000001339 0.000026539 22 1 -0.000004859 0.000001753 0.000007694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802056 RMS 0.000599847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873054 RMS 0.000203599 Search for a local minimum. Step number 2 out of a maximum of 117 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 1 2 DE= -6.76D-05 DEPred=-8.91D-05 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3571D-01 Trust test= 7.58D-01 RLast= 1.45D-01 DXMaxT set to 4.36D-01 ITU= 1 0 Eigenvalues --- 0.00282 0.00579 0.00695 0.00984 0.00986 Eigenvalues --- 0.00993 0.01128 0.01772 0.01873 0.01958 Eigenvalues --- 0.02717 0.03409 0.03766 0.04933 0.06358 Eigenvalues --- 0.06963 0.07676 0.09265 0.10273 0.10279 Eigenvalues --- 0.10566 0.10915 0.10925 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.19950 0.24438 0.24702 0.24965 Eigenvalues --- 0.24992 0.25000 0.25000 0.25214 0.26642 Eigenvalues --- 0.29541 0.31747 0.31889 0.32389 0.32397 Eigenvalues --- 0.34209 0.34237 0.34245 0.34256 0.34273 Eigenvalues --- 0.34336 0.37798 0.37821 0.37881 0.37959 Eigenvalues --- 0.49248 0.49346 0.51094 1.02118 1.02654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.49394195D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81703 0.18297 Iteration 1 RMS(Cart)= 0.04682259 RMS(Int)= 0.00112937 Iteration 2 RMS(Cart)= 0.00139437 RMS(Int)= 0.00004320 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00004318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98646 -0.00045 -0.00025 0.00048 0.00023 2.98669 R2 2.88835 0.00006 0.00004 -0.00037 -0.00033 2.88803 R3 2.10146 0.00012 0.00000 0.00031 0.00031 2.10177 R4 2.84624 0.00001 -0.00003 0.00024 0.00021 2.84645 R5 2.88869 0.00007 0.00000 0.00040 0.00039 2.88909 R6 2.10135 -0.00005 0.00000 -0.00013 -0.00013 2.10122 R7 2.84480 -0.00027 -0.00004 -0.00040 -0.00044 2.84436 R8 2.53576 -0.00001 0.00005 -0.00037 -0.00033 2.53543 R9 2.01327 0.00002 0.00000 0.00004 0.00004 2.01330 R10 2.01125 0.00003 0.00000 0.00006 0.00006 2.01131 R11 2.27791 -0.00004 0.00002 -0.00017 -0.00015 2.27777 R12 2.60548 0.00015 -0.00003 0.00051 0.00048 2.60596 R13 2.27604 0.00022 -0.00001 0.00023 0.00022 2.27627 R14 2.60592 -0.00003 0.00006 -0.00050 -0.00044 2.60548 R15 2.74538 -0.00005 0.00000 -0.00012 -0.00012 2.74527 R16 2.74678 0.00015 -0.00001 0.00043 0.00042 2.74720 R17 2.06759 0.00000 0.00001 -0.00010 -0.00009 2.06751 R18 2.06981 -0.00001 0.00000 0.00000 0.00000 2.06981 R19 2.06901 0.00000 0.00000 0.00002 0.00002 2.06903 R20 2.06936 0.00005 0.00000 0.00015 0.00015 2.06951 R21 2.06869 -0.00002 0.00001 -0.00008 -0.00008 2.06861 R22 2.06919 0.00000 0.00000 0.00001 0.00001 2.06920 A1 1.49282 0.00006 0.00005 0.00020 0.00025 1.49306 A2 1.96646 -0.00025 -0.00028 0.00031 0.00002 1.96647 A3 2.04449 0.00025 -0.00061 0.00691 0.00628 2.05078 A4 1.99644 -0.00015 0.00061 -0.00655 -0.00594 1.99050 A5 2.00964 0.00000 -0.00028 0.00243 0.00213 2.01177 A6 1.92313 0.00007 0.00041 -0.00266 -0.00225 1.92088 A7 1.49253 0.00010 0.00007 -0.00051 -0.00043 1.49211 A8 1.95825 0.00015 0.00012 0.00022 0.00033 1.95858 A9 2.08137 -0.00026 -0.00074 0.00373 0.00298 2.08435 A10 1.99812 0.00018 -0.00013 0.00329 0.00315 2.00127 A11 2.00787 -0.00020 0.00092 -0.00857 -0.00765 2.00022 A12 1.90135 0.00005 -0.00017 0.00152 0.00134 1.90269 A13 1.64889 -0.00010 -0.00004 0.00025 0.00022 1.64911 A14 2.23707 0.00006 0.00003 -0.00005 -0.00002 2.23705 A15 2.39699 0.00005 0.00004 -0.00019 -0.00015 2.39684 A16 1.64883 -0.00005 -0.00005 0.00003 -0.00001 1.64882 A17 2.24183 0.00001 0.00004 -0.00018 -0.00014 2.24169 A18 2.39250 0.00004 0.00002 0.00015 0.00016 2.39267 A19 2.27823 0.00028 -0.00008 0.00291 0.00257 2.28080 A20 1.87147 -0.00019 0.00031 -0.00162 -0.00156 1.86991 A21 2.13147 -0.00003 0.00006 0.00096 0.00076 2.13224 A22 2.25353 -0.00024 0.00025 -0.00295 -0.00271 2.25082 A23 1.89471 0.00002 -0.00042 0.00312 0.00269 1.89740 A24 2.13336 0.00022 0.00013 -0.00047 -0.00035 2.13302 A25 2.03923 0.00008 -0.00019 0.00178 0.00159 2.04082 A26 2.03427 0.00002 0.00026 -0.00197 -0.00171 2.03256 A27 1.89590 0.00012 -0.00004 0.00094 0.00090 1.89680 A28 1.92526 -0.00009 0.00001 -0.00059 -0.00057 1.92469 A29 1.79296 -0.00002 0.00002 -0.00025 -0.00023 1.79273 A30 1.93467 -0.00001 -0.00001 0.00006 0.00004 1.93471 A31 1.95389 -0.00001 -0.00001 0.00012 0.00011 1.95400 A32 1.95554 0.00001 0.00003 -0.00027 -0.00024 1.95530 A33 1.89814 -0.00009 0.00001 -0.00060 -0.00059 1.89755 A34 1.79053 0.00002 -0.00002 0.00024 0.00022 1.79075 A35 1.92275 0.00004 0.00000 0.00020 0.00021 1.92295 A36 1.95673 -0.00001 0.00000 -0.00013 -0.00013 1.95660 A37 1.93347 0.00003 0.00002 0.00005 0.00006 1.93353 A38 1.95652 0.00002 -0.00001 0.00022 0.00021 1.95673 D1 -0.00969 0.00030 0.00235 -0.00101 0.00134 -0.00835 D2 -2.01061 0.00005 0.00246 -0.00439 -0.00193 -2.01254 D3 2.01975 0.00008 0.00332 -0.01056 -0.00725 2.01250 D4 1.99037 0.00014 0.00301 -0.00803 -0.00502 1.98535 D5 -0.01055 -0.00011 0.00311 -0.01140 -0.00829 -0.01884 D6 -2.26338 -0.00008 0.00397 -0.01758 -0.01361 -2.27698 D7 -2.03482 0.00023 0.00275 -0.00500 -0.00226 -2.03708 D8 2.24744 -0.00003 0.00285 -0.00838 -0.00554 2.24191 D9 -0.00538 0.00000 0.00371 -0.01455 -0.01085 -0.01623 D10 0.01104 -0.00035 -0.00268 0.00115 -0.00153 0.00951 D11 -3.13717 -0.00015 -0.00093 0.00068 -0.00025 -3.13743 D12 -1.95935 -0.00008 -0.00245 0.00142 -0.00104 -1.96038 D13 1.17562 0.00012 -0.00071 0.00095 0.00024 1.17586 D14 2.06975 -0.00003 -0.00339 0.00936 0.00596 2.07572 D15 -1.07846 0.00017 -0.00164 0.00888 0.00724 -1.07122 D16 1.07131 -0.00066 0.00501 -0.10909 -0.10408 0.96723 D17 -2.13876 0.00042 0.01182 -0.07078 -0.05894 -2.19771 D18 -0.64389 -0.00087 0.00545 -0.11456 -0.10912 -0.75302 D19 2.42922 0.00021 0.01227 -0.07625 -0.06398 2.36524 D20 -2.93358 -0.00073 0.00444 -0.10490 -0.10047 -3.03405 D21 0.13953 0.00035 0.01125 -0.06659 -0.05533 0.08420 D22 0.01104 -0.00035 -0.00268 0.00115 -0.00153 0.00951 D23 3.13262 -0.00013 -0.00103 0.00173 0.00070 3.13332 D24 1.97242 -0.00012 -0.00254 0.00150 -0.00104 1.97138 D25 -1.18919 0.00010 -0.00089 0.00208 0.00119 -1.18800 D26 -2.08845 -0.00007 -0.00206 -0.00120 -0.00327 -2.09171 D27 1.03314 0.00015 -0.00041 -0.00062 -0.00104 1.03210 D28 -2.11755 -0.00008 0.00134 -0.02356 -0.02222 -2.13977 D29 1.08432 0.00006 0.00212 -0.01783 -0.01572 1.06860 D30 -0.38324 -0.00023 0.00159 -0.02763 -0.02603 -0.40928 D31 2.81862 -0.00009 0.00237 -0.02190 -0.01953 2.79909 D32 1.88719 -0.00010 0.00203 -0.02891 -0.02688 1.86030 D33 -1.19413 0.00004 0.00281 -0.02318 -0.02038 -1.21451 D34 -0.01141 0.00036 0.00277 -0.00119 0.00158 -0.00983 D35 3.13779 0.00013 0.00076 -0.00065 0.00012 3.13791 D36 -3.12979 0.00010 0.00086 -0.00187 -0.00101 -3.13080 D37 0.01942 -0.00012 -0.00115 -0.00132 -0.00247 0.01694 D38 3.13681 -0.00047 -0.00616 0.00773 0.00160 3.13841 D39 -0.06622 0.00051 -0.00005 0.04221 0.04213 -0.02409 D40 -3.11590 0.00003 -0.00113 0.00772 0.00659 -3.10931 D41 0.08097 0.00018 -0.00042 0.01309 0.01267 0.09364 D42 -1.28797 -0.00001 0.00028 -0.00378 -0.00351 -1.29147 D43 0.83580 -0.00001 0.00024 -0.00347 -0.00323 0.83256 D44 2.92315 -0.00005 0.00030 -0.00420 -0.00391 2.91925 D45 1.23741 0.00003 -0.00012 0.00192 0.00180 1.23920 D46 -2.97071 -0.00002 -0.00013 0.00163 0.00150 -2.96922 D47 -0.88474 0.00002 -0.00015 0.00212 0.00196 -0.88277 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.205164 0.001800 NO RMS Displacement 0.046779 0.001200 NO Predicted change in Energy=-1.119141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012908 -0.813274 -0.610501 2 6 0 -0.479652 -1.301289 -0.789549 3 6 0 -0.027744 -2.563678 -0.055042 4 6 0 1.236050 -2.143632 0.107824 5 1 0 1.553879 -0.724415 -1.578213 6 1 0 -0.746031 -1.456315 -1.857896 7 1 0 2.130953 -2.516468 0.547096 8 1 0 -0.608649 -3.418404 0.203916 9 6 0 1.246804 0.416694 0.226959 10 6 0 -1.591023 -0.545755 -0.111634 11 8 0 0.925548 0.667647 1.361272 12 8 0 -2.412780 -0.948389 0.671651 13 8 0 1.975225 1.299550 -0.542231 14 8 0 -1.605920 0.745964 -0.593533 15 6 0 2.318763 2.573465 0.065682 16 6 0 -2.595758 1.641007 -0.016886 17 1 0 1.420702 3.197221 0.103400 18 1 0 2.727202 2.416988 1.069854 19 1 0 3.067788 2.975560 -0.624284 20 1 0 -2.302635 1.872911 1.012496 21 1 0 -2.534572 2.517369 -0.669981 22 1 0 -3.586586 1.175676 -0.043262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580491 0.000000 3 C 2.110783 1.528839 0.000000 4 C 1.528279 2.111505 1.341692 0.000000 5 H 1.112210 2.256108 2.864345 2.226637 0.000000 6 H 2.250192 1.111916 2.234385 2.874910 2.429709 7 H 2.343273 3.174671 2.241600 1.064339 2.839262 8 H 3.174811 2.342175 1.065394 2.244368 3.887169 9 C 1.506277 2.639206 3.253708 2.563120 2.157561 10 C 2.664749 1.505172 2.553244 3.254798 3.474648 11 O 2.467519 3.236870 3.654610 3.093677 3.312583 12 O 3.660261 2.448801 2.970798 3.880782 4.565790 13 O 2.322658 3.584962 4.378787 3.581125 2.312407 14 O 3.047912 2.344813 3.705987 4.113205 3.621593 15 C 3.692219 4.855539 5.648974 4.839943 3.763435 16 C 4.404355 3.705674 4.927021 5.387188 5.025181 17 H 4.093901 4.964403 5.942311 5.344046 4.269050 18 H 4.024548 5.250417 5.801909 4.893699 4.272863 19 H 4.310219 5.559054 6.370990 5.486108 4.109954 20 H 4.565362 4.079973 5.098832 5.428935 5.322647 21 H 4.866347 4.338103 5.699068 6.045453 5.296176 22 H 5.043117 4.042938 5.162197 5.856488 5.691292 6 7 8 9 10 6 H 0.000000 7 H 3.896788 0.000000 8 H 2.849515 2.904597 0.000000 9 C 3.438921 3.080202 4.260424 0.000000 10 C 2.143026 4.262715 3.052333 3.015662 0.000000 11 O 4.203384 3.500639 4.515423 1.205342 3.158310 12 O 3.071588 4.808315 3.094291 3.931127 1.204548 13 O 4.090355 3.971508 5.430675 1.379015 4.038401 14 O 2.681055 5.090060 4.355735 2.986580 1.378762 15 C 5.415924 5.116096 6.670182 2.413869 5.004737 16 C 4.050211 6.320164 5.440128 4.040258 2.408402 17 H 5.495163 5.774735 6.920611 2.788698 4.809012 18 H 5.969719 4.996776 6.777134 2.627398 5.368503 19 H 5.975662 5.693168 7.421919 3.253981 5.862336 20 H 4.663251 6.256192 5.614392 3.916140 2.760436 21 H 4.516656 6.970503 6.301291 4.417707 3.253424 22 H 4.276568 6.831596 5.480399 4.900075 2.636338 11 12 13 14 15 11 O 0.000000 12 O 3.772477 0.000000 13 O 2.263724 5.077531 0.000000 14 O 3.199331 2.263304 3.624043 0.000000 15 C 2.692906 5.929430 1.452733 4.379207 0.000000 16 C 3.904656 2.685616 4.613725 1.453755 5.002880 17 H 2.868129 5.674907 2.079780 3.956617 1.094078 18 H 2.528057 6.156601 2.100703 4.933064 1.095294 19 H 3.722645 6.863924 2.002358 5.178377 1.094885 20 H 3.463447 2.843947 4.587592 2.082006 4.769124 21 H 4.418131 3.718371 4.673079 2.001528 4.909094 22 H 4.752911 2.529935 5.585522 2.100117 6.069500 16 17 18 19 20 16 C 0.000000 17 H 4.309086 0.000000 18 H 5.487900 1.802703 0.000000 19 H 5.850274 1.814262 1.816069 0.000000 20 H 1.095138 4.055058 5.059503 5.721566 0.000000 21 H 1.094662 4.087115 5.542866 5.621250 1.816548 22 H 1.094975 5.401953 6.530222 6.917938 1.802579 21 22 21 H 0.000000 22 H 1.816494 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.458850 -1.269980 -0.554475 2 6 0 -1.081536 -0.959497 -0.724071 3 6 0 -1.305253 -2.254268 0.057507 4 6 0 0.002567 -2.510858 0.212118 5 1 0 0.960101 -1.493709 -1.521794 6 1 0 -1.403596 -0.997972 -1.787629 7 1 0 0.600632 -3.263281 0.669280 8 1 0 -2.230008 -2.699240 0.343678 9 6 0 1.282505 -0.290368 0.239767 10 6 0 -1.663369 0.270015 -0.079622 11 8 0 1.142657 0.124926 1.362631 12 8 0 -2.566384 0.354452 0.713076 13 8 0 2.342674 0.088676 -0.556507 14 8 0 -1.042320 1.382085 -0.607433 15 6 0 3.280341 1.044325 0.007362 16 6 0 -1.450780 2.668990 -0.068509 17 1 0 2.810109 2.032139 0.017899 18 1 0 3.570536 0.739887 1.018685 19 1 0 4.121140 0.998628 -0.692453 20 1 0 -1.067896 2.759606 0.953506 21 1 0 -0.971761 3.377127 -0.752153 22 1 0 -2.542224 2.755548 -0.083621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1938274 0.8426861 0.5712652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0125624034 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.007044 0.003210 -0.008756 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207148016973 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9948 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 -0.000379046 0.000486298 0.000505802 2 6 0.000680451 -0.000383969 -0.000268969 3 6 -0.000056408 -0.000006566 0.000470728 4 6 0.000562889 -0.000221327 -0.000266071 5 1 -0.000318700 0.000043545 -0.000546188 6 1 -0.000034358 0.000041493 0.000211381 7 1 -0.000019185 -0.000006786 0.000020363 8 1 -0.000038324 -0.000063852 -0.000046645 9 6 -0.001556634 0.000065223 0.000023468 10 6 0.000335196 0.001074317 -0.000338541 11 8 0.000566364 -0.000103422 0.000061820 12 8 -0.000238152 -0.000448849 0.000218661 13 8 0.000624325 -0.000307525 0.000174833 14 8 0.000044090 -0.000299481 -0.000218184 15 6 -0.000042258 -0.000128637 0.000035172 16 6 -0.000212123 0.000218648 -0.000104183 17 1 -0.000057329 -0.000007824 0.000030968 18 1 -0.000060971 0.000046684 -0.000036930 19 1 0.000006053 0.000015897 -0.000012370 20 1 0.000150731 0.000017136 0.000046312 21 1 0.000030451 -0.000024574 0.000046799 22 1 0.000012937 -0.000006430 -0.000008226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556634 RMS 0.000341721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793817 RMS 0.000210539 Search for a local minimum. Step number 3 out of a maximum of 117 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 1 2 3 DE= -9.23D-05 DEPred=-1.12D-04 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 7.3277D-01 6.6568D-01 Trust test= 8.25D-01 RLast= 2.22D-01 DXMaxT set to 6.66D-01 ITU= 1 1 0 Eigenvalues --- 0.00158 0.00685 0.00801 0.00984 0.00993 Eigenvalues --- 0.01028 0.01129 0.01818 0.01920 0.02081 Eigenvalues --- 0.02902 0.03519 0.03800 0.05204 0.06366 Eigenvalues --- 0.07020 0.07675 0.09340 0.10275 0.10281 Eigenvalues --- 0.10825 0.10916 0.10980 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16023 0.20087 0.24479 0.24701 0.24983 Eigenvalues --- 0.24998 0.25000 0.25013 0.26138 0.26688 Eigenvalues --- 0.29600 0.31797 0.31889 0.32389 0.32488 Eigenvalues --- 0.34211 0.34240 0.34245 0.34256 0.34274 Eigenvalues --- 0.34338 0.37799 0.37823 0.37886 0.37959 Eigenvalues --- 0.49248 0.49360 0.51109 1.02118 1.02721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.69639615D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87283 0.30271 -0.17554 Iteration 1 RMS(Cart)= 0.04262633 RMS(Int)= 0.00048370 Iteration 2 RMS(Cart)= 0.00086193 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98669 -0.00079 0.00021 -0.00242 -0.00224 2.98446 R2 2.88803 0.00011 0.00000 0.00029 0.00030 2.88832 R3 2.10177 0.00032 -0.00004 0.00095 0.00091 2.10268 R4 2.84645 -0.00027 0.00000 -0.00052 -0.00052 2.84593 R5 2.88909 0.00031 -0.00005 0.00085 0.00080 2.88989 R6 2.10122 -0.00020 0.00002 -0.00055 -0.00053 2.10068 R7 2.84436 0.00001 0.00009 -0.00024 -0.00015 2.84421 R8 2.53543 0.00012 0.00000 0.00002 0.00004 2.53547 R9 2.01330 0.00006 -0.00001 0.00015 0.00014 2.01344 R10 2.01131 -0.00001 -0.00001 0.00002 0.00002 2.01133 R11 2.27777 -0.00011 0.00000 -0.00017 -0.00017 2.27759 R12 2.60596 -0.00010 -0.00003 0.00013 0.00010 2.60606 R13 2.27627 0.00045 -0.00002 0.00047 0.00045 2.27672 R14 2.60548 -0.00001 0.00000 -0.00027 -0.00027 2.60522 R15 2.74527 -0.00009 0.00001 -0.00026 -0.00025 2.74502 R16 2.74720 0.00013 -0.00004 0.00052 0.00048 2.74768 R17 2.06751 0.00004 0.00000 0.00005 0.00004 2.06755 R18 2.06981 -0.00006 0.00000 -0.00014 -0.00014 2.06967 R19 2.06903 0.00002 0.00000 0.00005 0.00005 2.06908 R20 2.06951 0.00009 -0.00002 0.00029 0.00027 2.06978 R21 2.06861 -0.00005 0.00000 -0.00015 -0.00014 2.06847 R22 2.06920 -0.00001 0.00000 -0.00001 -0.00001 2.06919 A1 1.49306 0.00029 -0.00008 0.00081 0.00065 1.49372 A2 1.96647 -0.00033 0.00027 -0.00305 -0.00277 1.96371 A3 2.05078 -0.00011 -0.00021 0.00322 0.00304 2.05382 A4 1.99050 -0.00012 0.00017 -0.00159 -0.00140 1.98909 A5 2.01177 -0.00021 0.00000 -0.00112 -0.00109 2.01068 A6 1.92088 0.00039 -0.00011 0.00132 0.00119 1.92207 A7 1.49211 0.00004 -0.00001 0.00025 0.00016 1.49227 A8 1.95858 0.00019 -0.00015 0.00108 0.00095 1.95953 A9 2.08435 -0.00038 0.00033 -0.00143 -0.00108 2.08326 A10 2.00127 0.00004 -0.00028 0.00166 0.00140 2.00267 A11 2.00022 0.00026 0.00009 -0.00043 -0.00029 1.99993 A12 1.90269 -0.00011 0.00000 -0.00075 -0.00078 1.90192 A13 1.64911 -0.00009 0.00001 -0.00022 -0.00032 1.64879 A14 2.23705 0.00003 -0.00002 0.00018 0.00016 2.23721 A15 2.39684 0.00007 -0.00002 0.00036 0.00034 2.39717 A16 1.64882 -0.00023 0.00005 -0.00044 -0.00050 1.64831 A17 2.24169 0.00014 -0.00002 0.00027 0.00026 2.24194 A18 2.39267 0.00010 -0.00004 0.00026 0.00023 2.39290 A19 2.28080 0.00021 -0.00025 0.00178 0.00151 2.28232 A20 1.86991 -0.00009 -0.00010 -0.00164 -0.00175 1.86816 A21 2.13224 -0.00014 -0.00015 -0.00043 -0.00059 2.13165 A22 2.25082 -0.00016 0.00010 -0.00226 -0.00218 2.24865 A23 1.89740 -0.00036 0.00006 0.00032 0.00037 1.89777 A24 2.13302 0.00052 -0.00008 0.00122 0.00112 2.13414 A25 2.04082 -0.00032 -0.00002 -0.00004 -0.00005 2.04077 A26 2.03256 0.00041 -0.00003 0.00024 0.00021 2.03277 A27 1.89680 -0.00006 -0.00008 0.00019 0.00011 1.89691 A28 1.92469 0.00005 0.00006 -0.00010 -0.00005 1.92464 A29 1.79273 0.00003 0.00001 0.00006 0.00007 1.79280 A30 1.93471 -0.00005 0.00001 -0.00031 -0.00030 1.93441 A31 1.95400 0.00002 0.00000 0.00017 0.00017 1.95417 A32 1.95530 0.00001 0.00000 0.00003 0.00003 1.95534 A33 1.89755 -0.00018 0.00006 -0.00124 -0.00118 1.89637 A34 1.79075 0.00000 -0.00001 0.00011 0.00010 1.79085 A35 1.92295 0.00004 -0.00003 0.00037 0.00034 1.92329 A36 1.95660 -0.00001 0.00002 -0.00030 -0.00029 1.95632 A37 1.93353 0.00010 -0.00002 0.00054 0.00052 1.93405 A38 1.95673 0.00004 -0.00002 0.00044 0.00042 1.95716 D1 -0.00835 0.00016 -0.00243 0.01952 0.01709 0.00874 D2 -2.01254 0.00008 -0.00211 0.01750 0.01541 -1.99714 D3 2.01250 0.00041 -0.00226 0.01890 0.01664 2.02915 D4 1.98535 0.00012 -0.00225 0.01782 0.01555 2.00091 D5 -0.01884 0.00004 -0.00193 0.01580 0.01387 -0.00497 D6 -2.27698 0.00038 -0.00208 0.01720 0.01511 -2.26187 D7 -2.03708 0.00026 -0.00235 0.01980 0.01745 -2.01963 D8 2.24191 0.00018 -0.00203 0.01779 0.01577 2.25768 D9 -0.01623 0.00051 -0.00218 0.01919 0.01701 0.00078 D10 0.00951 -0.00018 0.00277 -0.02224 -0.01947 -0.00996 D11 -3.13743 -0.00005 0.00093 -0.00801 -0.00710 3.13866 D12 -1.96038 0.00006 0.00249 -0.01908 -0.01658 -1.97696 D13 1.17586 0.00018 0.00065 -0.00486 -0.00420 1.17166 D14 2.07572 -0.00020 0.00249 -0.01842 -0.01593 2.05979 D15 -1.07122 -0.00007 0.00065 -0.00420 -0.00355 -1.07478 D16 0.96723 0.00032 0.00843 -0.05048 -0.04208 0.92515 D17 -2.19771 -0.00024 -0.00385 -0.06475 -0.06864 -2.26634 D18 -0.75302 0.00013 0.00865 -0.05263 -0.04394 -0.79696 D19 2.36524 -0.00042 -0.00363 -0.06689 -0.07050 2.29474 D20 -3.03405 0.00012 0.00852 -0.05062 -0.04210 -3.07615 D21 0.08420 -0.00043 -0.00376 -0.06489 -0.06866 0.01554 D22 0.00951 -0.00018 0.00277 -0.02223 -0.01947 -0.00996 D23 3.13332 -0.00013 0.00090 -0.00673 -0.00583 3.12749 D24 1.97138 0.00005 0.00257 -0.02074 -0.01819 1.95318 D25 -1.18800 0.00011 0.00070 -0.00524 -0.00456 -1.19256 D26 -2.09171 0.00018 0.00239 -0.02068 -0.01829 -2.11000 D27 1.03210 0.00023 0.00052 -0.00518 -0.00465 1.02744 D28 -2.13977 -0.00006 0.00154 -0.01290 -0.01133 -2.15109 D29 1.06860 0.00004 -0.00003 -0.00050 -0.00050 1.06810 D30 -0.40928 -0.00005 0.00178 -0.01365 -0.01191 -0.42118 D31 2.79909 0.00005 0.00021 -0.00126 -0.00108 2.79801 D32 1.86030 0.00013 0.00147 -0.01238 -0.01091 1.84939 D33 -1.21451 0.00023 -0.00010 0.00002 -0.00009 -1.21460 D34 -0.00983 0.00019 -0.00286 0.02300 0.02012 0.01029 D35 3.13791 0.00005 -0.00075 0.00663 0.00588 -3.13939 D36 -3.13080 0.00013 -0.00070 0.00502 0.00431 -3.12649 D37 0.01694 -0.00002 0.00142 -0.01134 -0.00993 0.00701 D38 3.13841 0.00008 0.00571 0.01282 0.01850 -3.12627 D39 -0.02409 -0.00041 -0.00531 0.00008 -0.00521 -0.02930 D40 -3.10931 0.00009 0.00024 0.00579 0.00603 -3.10329 D41 0.09364 0.00021 -0.00120 0.01734 0.01615 0.10979 D42 -1.29147 0.00003 0.00018 -0.00151 -0.00132 -1.29279 D43 0.83256 -0.00004 0.00018 -0.00183 -0.00166 0.83091 D44 2.91925 0.00002 0.00021 -0.00181 -0.00160 2.91764 D45 1.23920 0.00006 -0.00011 0.00307 0.00296 1.24217 D46 -2.96922 -0.00003 -0.00006 0.00223 0.00217 -2.96705 D47 -0.88277 0.00004 -0.00010 0.00297 0.00287 -0.87990 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.173011 0.001800 NO RMS Displacement 0.042656 0.001200 NO Predicted change in Energy=-5.873801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994898 -0.790862 -0.624460 2 6 0 -0.490781 -1.302130 -0.784359 3 6 0 -0.014958 -2.548188 -0.036311 4 6 0 1.250201 -2.118985 0.087595 5 1 0 1.519343 -0.693436 -1.600959 6 1 0 -0.764986 -1.474212 -1.847810 7 1 0 2.158519 -2.480478 0.508449 8 1 0 -0.582585 -3.405407 0.243330 9 6 0 1.224819 0.439988 0.212310 10 6 0 -1.606170 -0.552586 -0.106571 11 8 0 0.885461 0.700279 1.339127 12 8 0 -2.421054 -0.960637 0.681445 13 8 0 2.005361 1.296697 -0.535109 14 8 0 -1.642797 0.732400 -0.604632 15 6 0 2.376209 2.557531 0.083615 16 6 0 -2.634527 1.623990 -0.025256 17 1 0 1.500374 3.213146 0.095477 18 1 0 2.748731 2.386774 1.099281 19 1 0 3.159341 2.932318 -0.583520 20 1 0 -2.326693 1.874317 0.995632 21 1 0 -2.594333 2.491396 -0.691673 22 1 0 -3.619901 1.146517 -0.028463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579306 0.000000 3 C 2.110433 1.529263 0.000000 4 C 1.528435 2.111534 1.341714 0.000000 5 H 1.112692 2.253429 2.870942 2.226173 0.000000 6 H 2.249610 1.111633 2.235508 2.867491 2.426665 7 H 2.343565 3.174689 2.241729 1.064348 2.837546 8 H 3.174486 2.342722 1.065468 2.244602 3.895419 9 C 1.506001 2.640380 3.244697 2.562136 2.158551 10 C 2.662807 1.505093 2.553296 3.263458 3.467256 11 O 2.468026 3.226899 3.640759 3.106061 3.314869 12 O 3.661003 2.447683 2.970655 3.895195 4.561523 13 O 2.320973 3.612029 4.371914 3.553155 2.309302 14 O 3.046006 2.344941 3.706090 4.120559 3.608989 15 C 3.690681 4.885693 5.639187 4.810168 3.760425 16 C 4.400373 3.705949 4.926391 5.395712 5.010782 17 H 4.099499 5.012636 5.958739 5.338002 4.259065 18 H 4.018032 5.258379 5.769003 4.854994 4.276726 19 H 4.306803 5.594129 6.357009 5.441587 4.107416 20 H 4.556408 4.077837 5.095840 5.437386 5.303550 21 H 4.864187 4.338705 5.699130 6.053372 5.281314 22 H 5.040340 4.044581 5.162027 5.864713 5.680669 6 7 8 9 10 6 H 0.000000 7 H 3.887340 0.000000 8 H 2.852306 2.905070 0.000000 9 C 3.444936 3.080359 4.249086 0.000000 10 C 2.142171 4.274096 3.051023 3.016850 0.000000 11 O 4.196302 3.525324 4.495841 1.205251 3.141327 12 O 3.066505 4.828284 3.090115 3.933730 1.204787 13 O 4.132304 3.921673 5.423395 1.379069 4.080030 14 O 2.680518 5.100150 4.354828 2.996017 1.378621 15 C 5.463740 5.060573 6.658573 2.413762 5.056514 16 C 4.051634 6.332833 5.438514 4.043865 2.408653 17 H 5.556936 5.746394 6.940160 2.789262 4.885915 18 H 5.994895 4.938377 6.736444 2.626594 5.390647 19 H 6.034590 5.611809 7.406244 3.253833 5.923017 20 H 4.662268 6.270464 5.611003 3.909493 2.761135 21 H 4.517655 6.982078 6.300289 4.428474 3.253404 22 H 4.281213 6.843500 5.478975 4.901884 2.635937 11 12 13 14 15 11 O 0.000000 12 O 3.758221 0.000000 13 O 2.263327 5.115536 0.000000 14 O 3.189250 2.264079 3.692197 0.000000 15 C 2.692215 5.979016 1.452602 4.467347 0.000000 16 C 3.886528 2.687990 4.679276 1.454007 5.098119 17 H 2.870415 5.756858 2.079766 4.064944 1.094102 18 H 2.524592 6.173040 2.100500 4.992573 1.095221 19 H 3.721438 6.920697 2.002316 5.282103 1.094911 20 H 3.437192 2.853871 4.630714 2.081475 4.838992 21 H 4.409219 3.719141 4.754892 2.001766 5.031076 22 H 4.729452 2.526123 5.650028 2.100573 6.160913 16 17 18 19 20 16 C 0.000000 17 H 4.431410 0.000000 18 H 5.552106 1.802473 0.000000 19 H 5.965927 1.814408 1.816050 0.000000 20 H 1.095280 4.153213 5.102282 5.806002 0.000000 21 H 1.094587 4.231684 5.636204 5.771557 1.816429 22 H 1.094967 5.523000 6.585553 7.032446 1.803011 21 22 21 H 0.000000 22 H 1.816683 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.492850 -1.235433 -0.563359 2 6 0 -1.060388 -0.992503 -0.713843 3 6 0 -1.218257 -2.286969 0.084957 4 6 0 0.101378 -2.499742 0.201093 5 1 0 0.989686 -1.432893 -1.539191 6 1 0 -1.396020 -1.054710 -1.771770 7 1 0 0.737545 -3.230366 0.641907 8 1 0 -2.119199 -2.764851 0.393427 9 6 0 1.285119 -0.227600 0.226971 10 6 0 -1.683408 0.218610 -0.073253 11 8 0 1.121757 0.203616 1.340523 12 8 0 -2.584948 0.272006 0.724172 13 8 0 2.368054 0.132146 -0.547409 14 8 0 -1.116770 1.349909 -0.620682 15 6 0 3.296153 1.091925 0.024874 16 6 0 -1.565010 2.624332 -0.083034 17 1 0 2.832278 2.082630 0.005344 18 1 0 3.556555 0.803871 1.048946 19 1 0 4.155470 1.028665 -0.650703 20 1 0 -1.163387 2.738086 0.929585 21 1 0 -1.129193 3.345120 -0.782068 22 1 0 -2.659102 2.667320 -0.074745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2057151 0.8297805 0.5670476 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6564080456 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.002355 -0.000050 -0.015066 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207177529967 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9948 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 -0.000344517 0.000144922 -0.001557753 2 6 0.000266471 0.000184680 0.001564791 3 6 0.000318665 -0.000797200 -0.001355550 4 6 0.000029083 0.000657544 0.001470856 5 1 -0.000138685 0.000251579 -0.000355074 6 1 0.000027163 -0.000152820 0.000150852 7 1 -0.000006228 -0.000041413 -0.000126020 8 1 -0.000073682 0.000038788 0.000075538 9 6 0.000686949 -0.001187623 0.000894490 10 6 -0.000710851 0.000549144 -0.000886764 11 8 -0.000370429 0.000272483 -0.000149291 12 8 0.000178459 -0.000016609 0.000353520 13 8 0.000098615 0.000036777 -0.000131898 14 8 0.000215420 -0.000127309 0.000137162 15 6 -0.000160534 0.000011517 -0.000025178 16 6 -0.000100173 0.000116600 -0.000092455 17 1 -0.000027318 0.000022089 0.000019615 18 1 -0.000020820 0.000032408 0.000017014 19 1 -0.000001287 0.000015803 -0.000006806 20 1 0.000095719 0.000023751 -0.000000238 21 1 0.000012519 -0.000016677 0.000021832 22 1 0.000025462 -0.000018436 -0.000018643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564791 RMS 0.000483481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625251 RMS 0.000216238 Search for a local minimum. Step number 4 out of a maximum of 117 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 1 2 3 4 DE= -2.95D-05 DEPred=-5.87D-05 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.1195D+00 4.8356D-01 Trust test= 5.02D-01 RLast= 1.61D-01 DXMaxT set to 6.66D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00106 0.00710 0.00811 0.00985 0.00993 Eigenvalues --- 0.01129 0.01238 0.01868 0.01930 0.02060 Eigenvalues --- 0.03493 0.03685 0.03814 0.06220 0.06836 Eigenvalues --- 0.07293 0.07729 0.09494 0.10275 0.10284 Eigenvalues --- 0.10874 0.10915 0.11009 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16023 0.20298 0.24442 0.24738 0.24977 Eigenvalues --- 0.24993 0.25000 0.25018 0.26130 0.26699 Eigenvalues --- 0.29579 0.31801 0.31976 0.32390 0.32485 Eigenvalues --- 0.34211 0.34237 0.34245 0.34256 0.34273 Eigenvalues --- 0.34338 0.37795 0.37822 0.37885 0.37961 Eigenvalues --- 0.49246 0.49366 0.51147 1.02119 1.02669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.59020096D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68760 0.37105 -0.01013 -0.04853 Iteration 1 RMS(Cart)= 0.01226537 RMS(Int)= 0.00010431 Iteration 2 RMS(Cart)= 0.00010710 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98446 -0.00037 0.00078 -0.00226 -0.00148 2.98298 R2 2.88832 0.00002 -0.00012 0.00061 0.00049 2.88882 R3 2.10268 0.00027 -0.00027 0.00102 0.00076 2.10344 R4 2.84593 -0.00028 0.00018 -0.00084 -0.00066 2.84527 R5 2.88989 0.00018 -0.00023 0.00046 0.00023 2.89012 R6 2.10068 -0.00013 0.00016 -0.00056 -0.00040 2.10029 R7 2.84421 0.00025 0.00003 0.00041 0.00044 2.84465 R8 2.53547 0.00020 -0.00004 0.00027 0.00022 2.53569 R9 2.01344 0.00003 -0.00004 0.00013 0.00009 2.01353 R10 2.01133 -0.00004 0.00000 -0.00006 -0.00006 2.01127 R11 2.27759 0.00002 0.00004 -0.00009 -0.00005 2.27754 R12 2.60606 0.00008 0.00001 0.00011 0.00011 2.60618 R13 2.27672 0.00012 -0.00013 0.00034 0.00021 2.27693 R14 2.60522 -0.00004 0.00004 -0.00020 -0.00016 2.60506 R15 2.74502 0.00002 0.00007 -0.00012 -0.00005 2.74497 R16 2.74768 0.00001 -0.00012 0.00028 0.00016 2.74783 R17 2.06755 0.00004 -0.00002 0.00009 0.00007 2.06762 R18 2.06967 0.00000 0.00004 -0.00009 -0.00004 2.06963 R19 2.06908 0.00001 -0.00001 0.00005 0.00003 2.06911 R20 2.06978 0.00003 -0.00007 0.00021 0.00014 2.06992 R21 2.06847 -0.00003 0.00004 -0.00013 -0.00009 2.06838 R22 2.06919 -0.00001 0.00001 -0.00003 -0.00003 2.06916 A1 1.49372 0.00024 -0.00020 0.00028 0.00009 1.49381 A2 1.96371 0.00008 0.00094 -0.00130 -0.00036 1.96335 A3 2.05382 -0.00037 -0.00042 -0.00022 -0.00066 2.05316 A4 1.98909 0.00016 -0.00007 0.00278 0.00271 1.99180 A5 2.01068 -0.00042 0.00054 -0.00441 -0.00389 2.00679 A6 1.92207 0.00028 -0.00061 0.00233 0.00172 1.92379 A7 1.49227 -0.00003 -0.00009 0.00062 0.00055 1.49282 A8 1.95953 -0.00004 -0.00031 0.00011 -0.00020 1.95933 A9 2.08326 -0.00014 0.00071 -0.00204 -0.00134 2.08192 A10 2.00267 -0.00023 -0.00022 -0.00179 -0.00201 2.00066 A11 1.99993 0.00053 -0.00060 0.00495 0.00434 2.00427 A12 1.90192 -0.00008 0.00037 -0.00143 -0.00106 1.90085 A13 1.64879 -0.00001 0.00012 -0.00060 -0.00045 1.64834 A14 2.23721 -0.00004 -0.00006 0.00009 0.00003 2.23725 A15 2.39717 0.00005 -0.00013 0.00051 0.00038 2.39756 A16 1.64831 -0.00019 0.00017 -0.00031 -0.00012 1.64820 A17 2.24194 0.00010 -0.00010 0.00019 0.00008 2.24203 A18 2.39290 0.00010 -0.00007 0.00013 0.00006 2.39296 A19 2.28232 0.00008 -0.00030 0.00116 0.00088 2.28320 A20 1.86816 0.00007 0.00037 -0.00064 -0.00025 1.86791 A21 2.13165 -0.00013 0.00021 -0.00049 -0.00025 2.13139 A22 2.24865 0.00016 0.00045 -0.00054 -0.00011 2.24854 A23 1.89777 -0.00047 0.00015 -0.00062 -0.00048 1.89729 A24 2.13414 0.00033 -0.00040 0.00180 0.00137 2.13552 A25 2.04077 -0.00024 0.00016 -0.00068 -0.00052 2.04025 A26 2.03277 0.00036 -0.00023 0.00103 0.00079 2.03356 A27 1.89691 -0.00001 0.00003 -0.00006 -0.00004 1.89688 A28 1.92464 0.00004 -0.00002 0.00019 0.00017 1.92481 A29 1.79280 0.00002 -0.00004 0.00013 0.00009 1.79289 A30 1.93441 -0.00004 0.00010 -0.00038 -0.00027 1.93413 A31 1.95417 -0.00001 -0.00004 0.00007 0.00002 1.95419 A32 1.95534 0.00000 -0.00003 0.00009 0.00006 1.95540 A33 1.89637 -0.00010 0.00033 -0.00105 -0.00072 1.89565 A34 1.79085 0.00000 -0.00001 0.00003 0.00002 1.79087 A35 1.92329 -0.00002 -0.00009 0.00017 0.00008 1.92337 A36 1.95632 -0.00001 0.00008 -0.00027 -0.00019 1.95613 A37 1.93405 0.00008 -0.00016 0.00064 0.00048 1.93452 A38 1.95716 0.00003 -0.00012 0.00039 0.00027 1.95743 D1 0.00874 -0.00037 -0.00588 0.00033 -0.00555 0.00319 D2 -1.99714 -0.00010 -0.00558 0.00200 -0.00358 -2.00072 D3 2.02915 0.00021 -0.00650 0.00607 -0.00043 2.02871 D4 2.00091 -0.00009 -0.00595 0.00334 -0.00261 1.99830 D5 -0.00497 0.00018 -0.00565 0.00501 -0.00064 -0.00561 D6 -2.26187 0.00049 -0.00657 0.00908 0.00251 -2.25936 D7 -2.01963 0.00005 -0.00631 0.00526 -0.00105 -2.02068 D8 2.25768 0.00032 -0.00601 0.00693 0.00092 2.25860 D9 0.00078 0.00063 -0.00693 0.01100 0.00406 0.00484 D10 -0.00996 0.00042 0.00670 -0.00038 0.00633 -0.00364 D11 3.13866 0.00017 0.00245 -0.00105 0.00140 3.14006 D12 -1.97696 0.00021 0.00577 0.00064 0.00640 -1.97056 D13 1.17166 -0.00003 0.00151 -0.00004 0.00148 1.17314 D14 2.05979 0.00005 0.00623 -0.00124 0.00499 2.06477 D15 -1.07478 -0.00020 0.00197 -0.00191 0.00006 -1.07471 D16 0.92515 -0.00036 0.00571 -0.03508 -0.02937 0.89578 D17 -2.26634 0.00014 0.01485 -0.03422 -0.01936 -2.28570 D18 -0.79696 -0.00019 0.00588 -0.03265 -0.02679 -0.82374 D19 2.29474 0.00030 0.01502 -0.03179 -0.01678 2.27796 D20 -3.07615 -0.00031 0.00608 -0.03485 -0.02878 -3.10493 D21 0.01554 0.00019 0.01522 -0.03399 -0.01877 -0.00323 D22 -0.00996 0.00042 0.00670 -0.00038 0.00632 -0.00363 D23 3.12749 0.00005 0.00214 -0.00002 0.00213 3.12961 D24 1.95318 0.00034 0.00630 -0.00015 0.00615 1.95933 D25 -1.19256 -0.00003 0.00173 0.00021 0.00195 -1.19061 D26 -2.11000 0.00050 0.00607 0.00072 0.00678 -2.10322 D27 1.02744 0.00013 0.00150 0.00108 0.00258 1.03003 D28 -2.15109 0.00002 0.00188 0.00459 0.00647 -2.14463 D29 1.06810 -0.00026 -0.00133 -0.00488 -0.00621 1.06189 D30 -0.42118 0.00025 0.00177 0.00744 0.00922 -0.41197 D31 2.79801 -0.00003 -0.00144 -0.00203 -0.00346 2.79455 D32 1.84939 0.00030 0.00129 0.00783 0.00912 1.85852 D33 -1.21460 0.00002 -0.00191 -0.00164 -0.00355 -1.21816 D34 0.01029 -0.00044 -0.00693 0.00038 -0.00654 0.00375 D35 -3.13939 -0.00015 -0.00203 0.00116 -0.00087 -3.14026 D36 -3.12649 -0.00001 -0.00163 -0.00004 -0.00166 -3.12816 D37 0.00701 0.00028 0.00326 0.00074 0.00400 0.01101 D38 -3.12627 -0.00050 -0.00405 -0.00499 -0.00903 -3.13531 D39 -0.02930 -0.00005 0.00411 -0.00416 -0.00005 -0.02936 D40 -3.10329 0.00018 -0.00120 0.01217 0.01098 -3.09231 D41 0.10979 -0.00008 -0.00419 0.00356 -0.00064 0.10915 D42 -1.29279 0.00001 0.00013 -0.00048 -0.00034 -1.29314 D43 0.83091 -0.00002 0.00026 -0.00087 -0.00060 0.83031 D44 2.91764 0.00001 0.00019 -0.00060 -0.00040 2.91724 D45 1.24217 0.00006 -0.00079 0.00367 0.00288 1.24504 D46 -2.96705 0.00000 -0.00055 0.00290 0.00235 -2.96470 D47 -0.87990 0.00003 -0.00074 0.00345 0.00271 -0.87720 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.056160 0.001800 NO RMS Displacement 0.012272 0.001200 NO Predicted change in Energy=-3.108916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990914 -0.790021 -0.628542 2 6 0 -0.492429 -1.306474 -0.785725 3 6 0 -0.011072 -2.551880 -0.039886 4 6 0 1.250873 -2.114466 0.089215 5 1 0 1.513641 -0.692301 -1.606387 6 1 0 -0.767322 -1.480382 -1.848482 7 1 0 2.160172 -2.470732 0.512324 8 1 0 -0.574938 -3.412090 0.238346 9 6 0 1.216780 0.441458 0.207781 10 6 0 -1.608790 -0.556525 -0.109474 11 8 0 0.855743 0.711866 1.325412 12 8 0 -2.418124 -0.961896 0.685783 13 8 0 2.013684 1.290665 -0.530992 14 8 0 -1.643154 0.728572 -0.607181 15 6 0 2.374094 2.555726 0.085203 16 6 0 -2.625378 1.625920 -0.020339 17 1 0 1.499341 3.212854 0.073962 18 1 0 2.725247 2.392622 1.109678 19 1 0 3.171437 2.923978 -0.568633 20 1 0 -2.305853 1.876954 0.996855 21 1 0 -2.587556 2.491720 -0.688900 22 1 0 -3.612841 1.152867 -0.012880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578524 0.000000 3 C 2.110602 1.529384 0.000000 4 C 1.528695 2.111273 1.341828 0.000000 5 H 1.113092 2.252779 2.869967 2.228602 0.000000 6 H 2.248610 1.111424 2.234064 2.868770 2.425381 7 H 2.343828 3.174385 2.241834 1.064317 2.840732 8 H 3.174687 2.342893 1.065514 2.244918 3.893900 9 C 1.505653 2.638885 3.244847 2.558900 2.159801 10 C 2.661280 1.505324 2.557144 3.262565 3.465365 11 O 2.468171 3.216856 3.642450 3.110058 3.316618 12 O 3.657668 2.447932 2.974651 3.891767 4.559111 13 O 2.320524 3.618097 4.371039 3.544215 2.310557 14 O 3.040542 2.344666 3.707679 4.116215 3.603144 15 C 3.690073 4.887951 5.638467 4.803367 3.761853 16 C 4.391383 3.705971 4.928386 5.387747 5.002116 17 H 4.095732 5.013037 5.960409 5.333134 4.251354 18 H 4.019768 5.256359 5.766892 4.850667 4.285062 19 H 4.307210 5.600694 6.355545 5.432057 4.111289 20 H 4.541294 4.074349 5.094647 5.422689 5.288334 21 H 4.855813 4.338803 5.700649 6.046152 5.272531 22 H 5.034721 4.047545 5.167071 5.860171 5.676682 6 7 8 9 10 6 H 0.000000 7 H 3.889012 0.000000 8 H 2.850151 2.905520 0.000000 9 C 3.443595 3.076294 4.249826 0.000000 10 C 2.141431 4.272691 3.056809 3.013381 0.000000 11 O 4.184960 3.534343 4.498397 1.205225 3.121159 12 O 3.068627 4.823637 3.098546 3.925610 1.204899 13 O 4.141072 3.906159 5.422984 1.379129 4.088045 14 O 2.680930 5.094519 4.359023 2.987611 1.378538 15 C 5.467888 5.049107 6.658459 2.413407 5.058396 16 C 4.055069 6.322007 5.445436 4.027054 2.409245 17 H 5.555179 5.738642 6.944029 2.788976 4.889002 18 H 5.995741 4.932379 6.733880 2.626011 5.382163 19 H 6.045678 5.594106 7.404884 3.253676 5.930877 20 H 4.662052 6.251602 5.616529 3.884873 2.762550 21 H 4.520562 6.972073 6.305981 4.413682 3.253540 22 H 4.289570 6.836226 5.489153 4.886720 2.635825 11 12 13 14 15 11 O 0.000000 12 O 3.732132 0.000000 13 O 2.263200 5.118154 0.000000 14 O 3.159063 2.264953 3.700571 0.000000 15 C 2.691344 5.974924 1.452574 4.467234 0.000000 16 C 3.842491 2.690419 4.679109 1.454091 5.086295 17 H 2.869719 5.757551 2.079742 4.063359 1.094138 18 H 2.523199 6.155221 2.100579 4.979920 1.095199 19 H 3.720657 6.922194 2.002378 5.291653 1.094928 20 H 3.385420 2.858048 4.619140 2.081077 4.815989 21 H 4.368254 3.721011 4.758033 2.001816 5.022082 22 H 4.685482 2.527390 5.652010 2.100687 6.149881 16 17 18 19 20 16 C 0.000000 17 H 4.420470 0.000000 18 H 5.522134 1.802314 0.000000 19 H 5.965622 1.814465 1.816082 0.000000 20 H 1.095353 4.137132 5.058717 5.792040 0.000000 21 H 1.094539 4.219563 5.609865 5.776445 1.816333 22 H 1.094951 5.512304 6.555036 7.033643 1.803353 21 22 21 H 0.000000 22 H 1.816795 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.486413 -1.237451 -0.562094 2 6 0 -1.065910 -0.993527 -0.712207 3 6 0 -1.225405 -2.286973 0.088153 4 6 0 0.094245 -2.496395 0.211322 5 1 0 0.982106 -1.439101 -1.538106 6 1 0 -1.402046 -1.058688 -1.769576 7 1 0 0.729957 -3.224319 0.657156 8 1 0 -2.126984 -2.764314 0.395757 9 6 0 1.279029 -0.228345 0.225597 10 6 0 -1.684879 0.223086 -0.077598 11 8 0 1.101940 0.225809 1.327845 12 8 0 -2.580864 0.282992 0.725771 13 8 0 2.375417 0.110133 -0.539492 14 8 0 -1.110447 1.349182 -0.627419 15 6 0 3.299967 1.076019 0.028172 16 6 0 -1.542369 2.628095 -0.086861 17 1 0 2.842014 2.068632 -0.018051 18 1 0 3.542792 0.807139 1.061710 19 1 0 4.169328 0.994867 -0.632505 20 1 0 -1.130837 2.738037 0.922273 21 1 0 -1.105356 3.344405 -0.789665 22 1 0 -2.635888 2.681356 -0.069540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076554 0.8321681 0.5679885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8686303915 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001886 0.000704 0.002086 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207213052056 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9948 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 0.000059408 0.000010563 -0.000909886 2 6 -0.000232807 -0.000078523 0.000654223 3 6 0.000096851 -0.000220303 -0.000635202 4 6 0.000096822 0.000201444 0.000603802 5 1 -0.000113506 0.000158677 0.000002389 6 1 -0.000003738 -0.000175608 -0.000079686 7 1 -0.000016302 -0.000022959 -0.000087806 8 1 -0.000020951 0.000061615 0.000040173 9 6 0.000027888 -0.000462343 0.000429540 10 6 -0.000021452 0.000482208 0.000422471 11 8 -0.000020746 0.000112522 0.000088469 12 8 0.000040814 0.000068113 -0.000247531 13 8 0.000202210 0.000068723 -0.000043431 14 8 -0.000030972 -0.000259554 -0.000146481 15 6 -0.000048257 0.000034453 -0.000033686 16 6 -0.000110923 -0.000010266 -0.000104344 17 1 -0.000021661 -0.000002672 0.000001057 18 1 0.000001105 0.000029030 0.000026615 19 1 -0.000004718 0.000018874 0.000008493 20 1 0.000088583 0.000001222 0.000008706 21 1 0.000000519 -0.000017324 0.000005846 22 1 0.000031833 0.000002107 -0.000003730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909886 RMS 0.000225679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415303 RMS 0.000121667 Search for a local minimum. Step number 5 out of a maximum of 117 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 1 2 3 4 5 DE= -3.55D-05 DEPred=-3.11D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 1.1195D+00 1.9814D-01 Trust test= 1.14D+00 RLast= 6.60D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00092 0.00695 0.00833 0.00983 0.00993 Eigenvalues --- 0.01129 0.01795 0.01927 0.01950 0.02212 Eigenvalues --- 0.03472 0.03687 0.03951 0.04953 0.06406 Eigenvalues --- 0.07055 0.07680 0.09518 0.10274 0.10286 Eigenvalues --- 0.10679 0.10915 0.10922 0.15974 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16022 0.19955 0.24682 0.24823 0.24919 Eigenvalues --- 0.24994 0.24998 0.25009 0.25830 0.26771 Eigenvalues --- 0.29599 0.31907 0.31976 0.32382 0.33010 Eigenvalues --- 0.34216 0.34233 0.34248 0.34257 0.34272 Eigenvalues --- 0.34337 0.37809 0.37839 0.37915 0.37965 Eigenvalues --- 0.49293 0.49487 0.51099 1.02150 1.03153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.16453140D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37082 -0.23530 -0.09816 -0.10542 0.06806 Iteration 1 RMS(Cart)= 0.03431158 RMS(Int)= 0.00045917 Iteration 2 RMS(Cart)= 0.00058320 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98298 0.00010 -0.00093 -0.00037 -0.00130 2.98168 R2 2.88882 0.00001 0.00023 0.00074 0.00097 2.88978 R3 2.10344 -0.00004 0.00041 0.00045 0.00087 2.10431 R4 2.84527 0.00012 -0.00032 0.00003 -0.00028 2.84499 R5 2.89012 -0.00003 0.00021 -0.00028 -0.00007 2.89005 R6 2.10029 0.00010 -0.00022 0.00007 -0.00015 2.10013 R7 2.84465 0.00010 0.00011 0.00071 0.00082 2.84547 R8 2.53569 0.00011 0.00009 0.00030 0.00039 2.53608 R9 2.01353 -0.00003 0.00005 -0.00002 0.00003 2.01356 R10 2.01127 -0.00004 -0.00002 -0.00017 -0.00018 2.01108 R11 2.27754 0.00011 -0.00004 0.00005 0.00001 2.27755 R12 2.60618 0.00019 0.00006 0.00062 0.00068 2.60685 R13 2.27693 -0.00021 0.00015 -0.00004 0.00010 2.27703 R14 2.60506 -0.00018 -0.00009 -0.00068 -0.00077 2.60429 R15 2.74497 0.00005 -0.00006 0.00009 0.00004 2.74500 R16 2.74783 -0.00006 0.00013 0.00001 0.00014 2.74797 R17 2.06762 0.00002 0.00003 0.00008 0.00012 2.06774 R18 2.06963 0.00002 -0.00004 0.00003 0.00000 2.06962 R19 2.06911 0.00000 0.00002 0.00002 0.00004 2.06915 R20 2.06992 0.00003 0.00009 0.00026 0.00035 2.07026 R21 2.06838 -0.00002 -0.00005 -0.00015 -0.00020 2.06818 R22 2.06916 -0.00003 -0.00001 -0.00013 -0.00014 2.06902 A1 1.49381 0.00007 0.00015 -0.00026 -0.00012 1.49369 A2 1.96335 0.00003 -0.00061 0.00050 -0.00012 1.96323 A3 2.05316 -0.00008 0.00017 0.00049 0.00066 2.05381 A4 1.99180 0.00006 0.00082 0.00395 0.00477 1.99657 A5 2.00679 -0.00022 -0.00161 -0.00720 -0.00880 1.99799 A6 1.92379 0.00012 0.00087 0.00205 0.00292 1.92671 A7 1.49282 -0.00007 0.00023 0.00052 0.00074 1.49356 A8 1.95933 0.00004 0.00011 0.00021 0.00032 1.95964 A9 2.08192 -0.00008 -0.00081 -0.00116 -0.00198 2.07994 A10 2.00066 -0.00012 -0.00049 -0.00476 -0.00524 1.99542 A11 2.00427 0.00031 0.00162 0.00710 0.00873 2.01300 A12 1.90085 -0.00008 -0.00051 -0.00164 -0.00216 1.89870 A13 1.64834 0.00009 -0.00022 -0.00017 -0.00041 1.64794 A14 2.23725 -0.00007 0.00004 -0.00023 -0.00019 2.23706 A15 2.39756 -0.00002 0.00020 0.00037 0.00056 2.39812 A16 1.64820 -0.00010 -0.00013 -0.00005 -0.00020 1.64800 A17 2.24203 0.00005 0.00008 0.00004 0.00011 2.24214 A18 2.39296 0.00005 0.00007 0.00003 0.00009 2.39305 A19 2.28320 0.00005 0.00060 0.00134 0.00191 2.28511 A20 1.86791 0.00010 -0.00027 -0.00034 -0.00064 1.86728 A21 2.13139 -0.00015 -0.00012 -0.00091 -0.00106 2.13033 A22 2.24854 0.00024 -0.00034 -0.00027 -0.00071 2.24783 A23 1.89729 -0.00041 -0.00018 -0.00215 -0.00242 1.89486 A24 2.13552 0.00015 0.00070 0.00091 0.00152 2.13704 A25 2.04025 -0.00007 -0.00021 -0.00032 -0.00053 2.03971 A26 2.03356 0.00009 0.00036 0.00049 0.00085 2.03441 A27 1.89688 -0.00004 0.00002 -0.00028 -0.00026 1.89662 A28 1.92481 0.00005 0.00004 0.00046 0.00050 1.92532 A29 1.79289 0.00003 0.00004 0.00031 0.00035 1.79325 A30 1.93413 -0.00002 -0.00015 -0.00040 -0.00055 1.93359 A31 1.95419 -0.00001 0.00003 -0.00003 0.00001 1.95420 A32 1.95540 -0.00001 0.00003 -0.00001 0.00002 1.95542 A33 1.89565 -0.00011 -0.00044 -0.00153 -0.00198 1.89367 A34 1.79087 0.00000 0.00002 0.00007 0.00009 1.79096 A35 1.92337 0.00001 0.00008 0.00022 0.00031 1.92367 A36 1.95613 0.00001 -0.00012 -0.00017 -0.00029 1.95584 A37 1.93452 0.00006 0.00025 0.00082 0.00108 1.93560 A38 1.95743 0.00002 0.00016 0.00044 0.00061 1.95803 D1 0.00319 -0.00012 0.00118 -0.00374 -0.00256 0.00063 D2 -2.00072 0.00004 0.00160 0.00119 0.00279 -1.99793 D3 2.02871 0.00019 0.00306 0.00459 0.00765 2.03636 D4 1.99830 -0.00002 0.00207 0.00050 0.00257 2.00087 D5 -0.00561 0.00014 0.00249 0.00542 0.00792 0.00231 D6 -2.25936 0.00029 0.00395 0.00883 0.01277 -2.24659 D7 -2.02068 0.00011 0.00291 0.00454 0.00745 -2.01323 D8 2.25860 0.00026 0.00333 0.00946 0.01279 2.27139 D9 0.00484 0.00042 0.00479 0.01287 0.01765 0.02249 D10 -0.00364 0.00014 -0.00135 0.00426 0.00291 -0.00072 D11 3.14006 0.00004 -0.00080 -0.00037 -0.00117 3.13889 D12 -1.97056 0.00007 -0.00082 0.00342 0.00260 -1.96796 D13 1.17314 -0.00002 -0.00028 -0.00121 -0.00148 1.17165 D14 2.06477 0.00004 -0.00135 0.00349 0.00216 2.06693 D15 -1.07471 -0.00005 -0.00080 -0.00113 -0.00193 -1.07664 D16 0.89578 -0.00011 -0.01862 -0.04375 -0.06238 0.83341 D17 -2.28570 -0.00002 -0.01428 -0.04110 -0.05538 -2.34109 D18 -0.82374 -0.00002 -0.01794 -0.03938 -0.05732 -0.88106 D19 2.27796 0.00007 -0.01360 -0.03673 -0.05032 2.22764 D20 -3.10493 -0.00003 -0.01848 -0.04049 -0.05897 3.11929 D21 -0.00323 0.00006 -0.01415 -0.03784 -0.05198 -0.05520 D22 -0.00363 0.00014 -0.00135 0.00426 0.00291 -0.00072 D23 3.12961 0.00000 -0.00036 0.00083 0.00048 3.13009 D24 1.95933 0.00014 -0.00117 0.00423 0.00306 1.96239 D25 -1.19061 0.00000 -0.00018 0.00080 0.00062 -1.18999 D26 -2.10322 0.00020 -0.00085 0.00402 0.00316 -2.10007 D27 1.03003 0.00006 0.00014 0.00059 0.00072 1.03075 D28 -2.14463 -0.00011 0.00053 -0.00404 -0.00349 -2.14812 D29 1.06189 0.00017 -0.00217 0.02253 0.02036 1.08225 D30 -0.41197 -0.00004 0.00142 0.00054 0.00197 -0.41000 D31 2.79455 0.00024 -0.00128 0.02711 0.02582 2.82036 D32 1.85852 -0.00001 0.00165 -0.00157 0.00009 1.85861 D33 -1.21816 0.00026 -0.00105 0.02500 0.02395 -1.19421 D34 0.00375 -0.00014 0.00139 -0.00440 -0.00301 0.00074 D35 -3.14026 -0.00004 0.00076 0.00093 0.00169 -3.13857 D36 -3.12816 0.00002 0.00025 -0.00042 -0.00017 -3.12833 D37 0.01101 0.00013 -0.00038 0.00491 0.00453 0.01554 D38 -3.13531 -0.00019 -0.00307 -0.00695 -0.01001 3.13787 D39 -0.02936 -0.00011 0.00083 -0.00451 -0.00369 -0.03305 D40 -3.09231 -0.00013 0.00471 -0.00608 -0.00137 -3.09368 D41 0.10915 0.00012 0.00227 0.01846 0.02074 0.12989 D42 -1.29314 0.00001 -0.00034 -0.00052 -0.00086 -1.29400 D43 0.83031 -0.00001 -0.00048 -0.00091 -0.00139 0.82892 D44 2.91724 0.00002 -0.00040 -0.00053 -0.00093 2.91631 D45 1.24504 0.00005 0.00149 0.00657 0.00806 1.25310 D46 -2.96470 0.00001 0.00117 0.00573 0.00691 -2.95779 D47 -0.87720 0.00004 0.00141 0.00639 0.00780 -0.86939 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.121460 0.001800 NO RMS Displacement 0.034414 0.001200 NO Predicted change in Energy=-2.752450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980329 -0.776481 -0.641609 2 6 0 -0.500652 -1.304055 -0.775490 3 6 0 0.001355 -2.547124 -0.039503 4 6 0 1.261201 -2.098697 0.073465 5 1 0 1.485603 -0.670829 -1.628285 6 1 0 -0.789844 -1.483894 -1.833368 7 1 0 2.179581 -2.448247 0.482065 8 1 0 -0.551952 -3.411895 0.245766 9 6 0 1.212367 0.449672 0.200559 10 6 0 -1.611775 -0.554036 -0.089795 11 8 0 0.824407 0.733395 1.305803 12 8 0 -2.409540 -0.958511 0.717598 13 8 0 2.047815 1.279768 -0.517739 14 8 0 -1.674384 0.717252 -0.618139 15 6 0 2.410640 2.542202 0.102460 16 6 0 -2.655270 1.617144 -0.032775 17 1 0 1.548593 3.214657 0.058285 18 1 0 2.724454 2.380167 1.139148 19 1 0 3.235711 2.892084 -0.526629 20 1 0 -2.311186 1.903478 0.967135 21 1 0 -2.648531 2.462690 -0.727604 22 1 0 -3.634450 1.129696 0.015788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577835 0.000000 3 C 2.110947 1.529348 0.000000 4 C 1.529207 2.110996 1.342036 0.000000 5 H 1.113551 2.252431 2.871881 2.232737 0.000000 6 H 2.248162 1.111342 2.230337 2.867190 2.425035 7 H 2.344281 3.173999 2.241981 1.064219 2.845066 8 H 3.175016 2.342773 1.065531 2.245373 3.895785 9 C 1.505503 2.638686 3.241136 2.552003 2.162141 10 C 2.659508 1.505756 2.564589 3.265979 3.460397 11 O 2.469099 3.199807 3.639926 3.119325 3.319322 12 O 3.656746 2.447972 2.984846 3.897341 4.556103 13 O 2.320136 3.638305 4.365983 3.518851 2.313920 14 O 3.046192 2.342667 3.714709 4.126202 3.596204 15 C 3.689592 4.903071 5.632587 4.781212 3.764936 16 C 4.395191 3.705052 4.939517 5.399769 4.992726 17 H 4.091694 5.031237 5.966709 5.321142 4.236212 18 H 4.022126 5.257437 5.751755 4.830840 4.301397 19 H 4.307939 5.624049 6.346915 5.400620 4.119572 20 H 4.539197 4.074684 5.115567 5.438566 5.270567 21 H 4.865002 4.336363 5.709081 6.060855 5.265096 22 H 5.036057 4.045981 5.171183 5.864576 5.670963 6 7 8 9 10 6 H 0.000000 7 H 3.886990 0.000000 8 H 2.845449 2.906154 0.000000 9 C 3.447374 3.068010 4.245771 0.000000 10 C 2.140152 4.276616 3.066462 3.011232 0.000000 11 O 4.168521 3.554981 4.494605 1.205229 3.088714 12 O 3.067062 4.830613 3.113254 3.920271 1.204953 13 O 4.173849 3.862004 5.417881 1.379487 4.115650 14 O 2.665377 5.107238 4.365323 3.012507 1.378129 15 C 5.495450 5.010197 6.651974 2.413330 5.079712 16 C 4.042077 6.337843 5.458275 4.046734 2.409597 17 H 5.578801 5.713687 6.954037 2.788984 4.920660 18 H 6.009751 4.903288 6.714235 2.625675 5.377986 19 H 6.087844 5.536426 7.394805 3.253936 5.963614 20 H 4.650977 6.272145 5.645217 3.888010 2.765077 21 H 4.500328 6.992229 6.312990 4.451996 3.253044 22 H 4.282758 6.842664 5.493700 4.897776 2.633878 11 12 13 14 15 11 O 0.000000 12 O 3.696883 0.000000 13 O 2.262865 5.138479 0.000000 14 O 3.153692 2.265575 3.765802 0.000000 15 C 2.689973 5.988950 1.452593 4.531790 0.000000 16 C 3.831574 2.693964 4.740044 1.454165 5.151453 17 H 2.870089 5.789373 2.079620 4.133057 1.094199 18 H 2.519883 6.138597 2.100951 5.020271 1.095197 19 H 3.719158 6.945794 2.002683 5.370968 1.094949 20 H 3.363887 2.874530 4.647016 2.079842 4.842652 21 H 4.380241 3.721604 4.847578 2.001874 5.127430 22 H 4.658605 2.520625 5.709230 2.100913 6.208526 16 17 18 19 20 16 C 0.000000 17 H 4.498089 0.000000 18 H 5.558511 1.802023 0.000000 19 H 6.047564 1.814537 1.816110 0.000000 20 H 1.095537 4.176493 5.061077 5.828958 0.000000 21 H 1.094431 4.335773 5.688633 5.903311 1.816221 22 H 1.094878 5.586842 6.577331 7.113322 1.804114 21 22 21 H 0.000000 22 H 1.817014 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.513377 -1.212892 -0.572871 2 6 0 -1.047045 -1.016929 -0.700326 3 6 0 -1.156160 -2.319065 0.094307 4 6 0 0.171088 -2.486139 0.201825 5 1 0 1.002054 -1.390963 -1.557493 6 1 0 -1.396566 -1.092052 -1.752596 7 1 0 0.835042 -3.195891 0.635391 8 1 0 -2.038642 -2.825610 0.410526 9 6 0 1.284304 -0.189792 0.218000 10 6 0 -1.690604 0.184458 -0.060166 11 8 0 1.077883 0.286898 1.305536 12 8 0 -2.577192 0.221298 0.755013 13 8 0 2.398327 0.139075 -0.526167 14 8 0 -1.175076 1.321551 -0.643680 15 6 0 3.300118 1.125493 0.042849 16 6 0 -1.635577 2.592935 -0.108781 17 1 0 2.836312 2.113062 -0.039997 18 1 0 3.516363 0.884180 1.089014 19 1 0 4.188014 1.035449 -0.591539 20 1 0 -1.189407 2.735449 0.881584 21 1 0 -1.252899 3.312312 -0.839420 22 1 0 -2.728814 2.605064 -0.050109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125922 0.8246446 0.5652462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6111521004 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.001951 -0.000359 -0.012261 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207224454997 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9948 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 0.000442631 -0.000243161 -0.000249807 2 6 0.000037221 0.000135897 0.000637286 3 6 -0.000085305 0.000421623 0.000108265 4 6 -0.000005415 -0.000295040 -0.000290808 5 1 -0.000059425 0.000056889 0.000540353 6 1 -0.000076799 -0.000011613 -0.000356725 7 1 -0.000004107 -0.000007611 -0.000045880 8 1 0.000039560 0.000060571 0.000028781 9 6 -0.000240950 0.000330412 -0.000243733 10 6 -0.001238486 -0.001170157 -0.000824744 11 8 0.000065205 -0.000082407 0.000150891 12 8 0.000654872 0.000530769 0.000290585 13 8 0.000044032 0.000090087 0.000045059 14 8 0.000362217 0.000242868 0.000218186 15 6 0.000056446 0.000036591 -0.000010966 16 6 0.000095418 -0.000091819 0.000024835 17 1 -0.000004335 -0.000023444 -0.000024809 18 1 0.000031336 -0.000003444 0.000030560 19 1 -0.000013699 -0.000004189 0.000019277 20 1 -0.000045921 0.000022116 -0.000032828 21 1 -0.000041733 0.000007175 -0.000026422 22 1 -0.000012763 -0.000002112 0.000012645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238486 RMS 0.000313189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500354 RMS 0.000140444 Search for a local minimum. Step number 6 out of a maximum of 117 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 2 3 4 5 6 DE= -1.14D-05 DEPred=-2.75D-05 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.50D-01 DXMaxT set to 6.66D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00068 0.00678 0.00918 0.00981 0.00993 Eigenvalues --- 0.01129 0.01837 0.01916 0.02006 0.03080 Eigenvalues --- 0.03475 0.03687 0.03851 0.04976 0.06380 Eigenvalues --- 0.07068 0.07709 0.09510 0.10274 0.10292 Eigenvalues --- 0.10626 0.10912 0.10931 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16023 0.19899 0.24647 0.24706 0.24894 Eigenvalues --- 0.24978 0.25001 0.25007 0.26126 0.27046 Eigenvalues --- 0.29667 0.31916 0.31989 0.32387 0.34113 Eigenvalues --- 0.34228 0.34246 0.34252 0.34269 0.34328 Eigenvalues --- 0.34501 0.37807 0.37852 0.37938 0.37979 Eigenvalues --- 0.49305 0.49506 0.51124 1.02150 1.03558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.10062366D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58455 0.86948 -0.27150 -0.24899 0.06646 Iteration 1 RMS(Cart)= 0.00721078 RMS(Int)= 0.00003629 Iteration 2 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98168 0.00033 -0.00055 0.00151 0.00095 2.98262 R2 2.88978 -0.00001 -0.00010 0.00017 0.00007 2.88985 R3 2.10431 -0.00050 0.00013 -0.00097 -0.00085 2.10346 R4 2.84499 0.00025 -0.00029 0.00086 0.00057 2.84555 R5 2.89005 -0.00025 0.00025 -0.00083 -0.00058 2.88947 R6 2.10013 0.00036 -0.00020 0.00089 0.00068 2.10081 R7 2.84547 -0.00022 -0.00014 -0.00010 -0.00024 2.84523 R8 2.53608 -0.00009 -0.00004 -0.00001 -0.00004 2.53604 R9 2.01356 -0.00006 0.00005 -0.00016 -0.00011 2.01345 R10 2.01108 -0.00002 0.00005 -0.00011 -0.00006 2.01103 R11 2.27755 0.00010 -0.00005 0.00013 0.00009 2.27764 R12 2.60685 0.00010 -0.00024 0.00047 0.00023 2.60708 R13 2.27703 -0.00042 0.00012 -0.00041 -0.00029 2.27675 R14 2.60429 0.00007 0.00023 -0.00028 -0.00005 2.60424 R15 2.74500 0.00003 -0.00008 0.00017 0.00009 2.74509 R16 2.74797 -0.00005 0.00007 -0.00020 -0.00012 2.74785 R17 2.06774 -0.00001 0.00000 0.00000 -0.00001 2.06773 R18 2.06962 0.00004 -0.00004 0.00013 0.00008 2.06970 R19 2.06915 -0.00002 0.00001 -0.00004 -0.00004 2.06912 R20 2.07026 -0.00004 -0.00004 0.00001 -0.00003 2.07023 R21 2.06818 0.00002 0.00002 0.00000 0.00002 2.06820 R22 2.06902 0.00001 0.00004 -0.00005 -0.00001 2.06901 A1 1.49369 -0.00009 0.00020 -0.00042 -0.00024 1.49344 A2 1.96323 0.00009 -0.00062 0.00168 0.00107 1.96430 A3 2.05381 0.00000 -0.00043 0.00015 -0.00028 2.05353 A4 1.99657 -0.00003 -0.00062 0.00108 0.00047 1.99704 A5 1.99799 0.00013 0.00155 -0.00234 -0.00078 1.99721 A6 1.92671 -0.00009 -0.00007 -0.00012 -0.00018 1.92653 A7 1.49356 -0.00006 0.00000 -0.00012 -0.00013 1.49343 A8 1.95964 0.00006 -0.00007 0.00039 0.00032 1.95996 A9 2.07994 0.00001 -0.00018 0.00011 -0.00008 2.07987 A10 1.99542 0.00004 0.00131 -0.00219 -0.00087 1.99455 A11 2.01300 0.00001 -0.00120 0.00236 0.00117 2.01417 A12 1.89870 -0.00005 0.00018 -0.00054 -0.00037 1.89833 A13 1.64794 0.00015 -0.00011 0.00049 0.00036 1.64830 A14 2.23706 -0.00006 0.00012 -0.00027 -0.00014 2.23692 A15 2.39812 -0.00010 0.00001 -0.00020 -0.00019 2.39794 A16 1.64800 0.00000 -0.00006 0.00005 -0.00003 1.64797 A17 2.24214 0.00000 0.00005 -0.00006 0.00000 2.24213 A18 2.39305 0.00001 0.00002 0.00001 0.00003 2.39308 A19 2.28511 -0.00014 -0.00029 0.00004 -0.00025 2.28486 A20 1.86728 0.00017 -0.00006 0.00050 0.00044 1.86772 A21 2.13033 -0.00003 0.00017 -0.00041 -0.00024 2.13009 A22 2.24783 0.00040 0.00003 0.00144 0.00148 2.24931 A23 1.89486 -0.00029 0.00068 -0.00129 -0.00060 1.89426 A24 2.13704 -0.00007 0.00022 0.00013 0.00037 2.13740 A25 2.03971 0.00007 -0.00013 0.00026 0.00013 2.03984 A26 2.03441 -0.00009 0.00016 -0.00032 -0.00016 2.03424 A27 1.89662 -0.00005 0.00005 -0.00026 -0.00021 1.89641 A28 1.92532 0.00002 -0.00010 0.00025 0.00015 1.92546 A29 1.79325 0.00001 -0.00008 0.00016 0.00008 1.79333 A30 1.93359 0.00003 0.00004 0.00002 0.00006 1.93365 A31 1.95420 0.00000 0.00003 -0.00006 -0.00003 1.95417 A32 1.95542 -0.00001 0.00004 -0.00009 -0.00005 1.95536 A33 1.89367 0.00008 0.00032 -0.00025 0.00006 1.89373 A34 1.79096 0.00002 -0.00003 0.00008 0.00005 1.79101 A35 1.92367 -0.00001 -0.00004 0.00002 -0.00002 1.92365 A36 1.95584 -0.00001 -0.00001 0.00003 0.00002 1.95586 A37 1.93560 -0.00003 -0.00014 0.00015 0.00001 1.93561 A38 1.95803 -0.00003 -0.00007 -0.00004 -0.00011 1.95792 D1 0.00063 0.00009 0.00157 0.00375 0.00532 0.00595 D2 -1.99793 0.00007 0.00016 0.00613 0.00629 -1.99164 D3 2.03636 0.00007 0.00015 0.00644 0.00658 2.04294 D4 2.00087 0.00003 0.00092 0.00491 0.00583 2.00670 D5 0.00231 0.00001 -0.00049 0.00730 0.00681 0.00911 D6 -2.24659 0.00001 -0.00050 0.00761 0.00710 -2.23949 D7 -2.01323 0.00000 -0.00024 0.00662 0.00639 -2.00685 D8 2.27139 -0.00002 -0.00165 0.00901 0.00736 2.27875 D9 0.02249 -0.00002 -0.00166 0.00931 0.00765 0.03015 D10 -0.00072 -0.00011 -0.00179 -0.00427 -0.00606 -0.00678 D11 3.13889 -0.00002 -0.00016 -0.00257 -0.00273 3.13617 D12 -1.96796 -0.00016 -0.00113 -0.00605 -0.00717 -1.97514 D13 1.17165 -0.00007 0.00050 -0.00435 -0.00384 1.16781 D14 2.06693 -0.00013 -0.00193 -0.00468 -0.00661 2.06032 D15 -1.07664 -0.00004 -0.00030 -0.00298 -0.00328 -1.07992 D16 0.83341 0.00005 0.01182 -0.01113 0.00069 0.83409 D17 -2.34109 -0.00009 0.00561 -0.00678 -0.00118 -2.34227 D18 -0.88106 0.00009 0.01088 -0.00928 0.00161 -0.87945 D19 2.22764 -0.00005 0.00467 -0.00494 -0.00026 2.22737 D20 3.11929 0.00010 0.01043 -0.00862 0.00181 3.12109 D21 -0.05520 -0.00004 0.00422 -0.00428 -0.00006 -0.05527 D22 -0.00072 -0.00011 -0.00179 -0.00427 -0.00606 -0.00678 D23 3.13009 -0.00005 -0.00034 -0.00244 -0.00278 3.12731 D24 1.96239 -0.00006 -0.00173 -0.00412 -0.00586 1.95653 D25 -1.18999 0.00000 -0.00028 -0.00230 -0.00258 -1.19257 D26 -2.10007 -0.00009 -0.00136 -0.00477 -0.00612 -2.10619 D27 1.03075 -0.00003 0.00009 -0.00294 -0.00285 1.02790 D28 -2.14812 0.00039 0.00380 0.01339 0.01720 -2.13092 D29 1.08225 -0.00017 -0.01033 0.00978 -0.00054 1.08170 D30 -0.41000 0.00032 0.00292 0.01482 0.01774 -0.39226 D31 2.82036 -0.00023 -0.01120 0.01121 0.00000 2.82036 D32 1.85861 0.00034 0.00390 0.01328 0.01718 1.87579 D33 -1.19421 -0.00022 -0.01022 0.00966 -0.00056 -1.19477 D34 0.00074 0.00011 0.00185 0.00440 0.00625 0.00700 D35 -3.13857 0.00001 -0.00003 0.00245 0.00242 -3.13615 D36 -3.12833 0.00004 0.00017 0.00228 0.00245 -3.12588 D37 0.01554 -0.00006 -0.00171 0.00033 -0.00138 0.01416 D38 3.13787 0.00011 0.00333 -0.00321 0.00011 3.13798 D39 -0.03305 -0.00002 -0.00224 0.00067 -0.00156 -0.03461 D40 -3.09368 0.00021 0.00622 0.00024 0.00646 -3.08722 D41 0.12989 -0.00033 -0.00680 -0.00319 -0.00998 0.11990 D42 -1.29400 -0.00001 0.00019 -0.00007 0.00012 -1.29387 D43 0.82892 0.00001 0.00021 -0.00006 0.00016 0.82908 D44 2.91631 0.00001 0.00017 0.00004 0.00021 2.91652 D45 1.25310 0.00003 -0.00162 0.00445 0.00283 1.25593 D46 -2.95779 0.00006 -0.00151 0.00441 0.00290 -2.95489 D47 -0.86939 0.00002 -0.00162 0.00441 0.00279 -0.86660 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.022672 0.001800 NO RMS Displacement 0.007230 0.001200 NO Predicted change in Energy=-1.860225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978696 -0.776657 -0.644296 2 6 0 -0.502330 -1.306373 -0.775097 3 6 0 0.001864 -2.546387 -0.036101 4 6 0 1.263242 -2.100025 0.067268 5 1 0 1.481620 -0.667400 -1.631276 6 1 0 -0.792525 -1.490757 -1.832297 7 1 0 2.183674 -2.450176 0.470625 8 1 0 -0.550703 -3.409840 0.254332 9 6 0 1.211092 0.447575 0.201097 10 6 0 -1.613576 -0.554568 -0.091840 11 8 0 0.826315 0.726677 1.308679 12 8 0 -2.400965 -0.950561 0.729596 13 8 0 2.044148 1.281195 -0.516132 14 8 0 -1.676593 0.714478 -0.625429 15 6 0 2.406658 2.542131 0.107403 16 6 0 -2.651863 1.618964 -0.037927 17 1 0 1.543534 3.213442 0.067100 18 1 0 2.722927 2.377304 1.142950 19 1 0 3.229888 2.895221 -0.522272 20 1 0 -2.299608 1.911206 0.957400 21 1 0 -2.649928 2.460156 -0.738067 22 1 0 -3.631096 1.132829 0.021421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578337 0.000000 3 C 2.110936 1.529040 0.000000 4 C 1.529245 2.111091 1.342013 0.000000 5 H 1.113103 2.253306 2.874867 2.232746 0.000000 6 H 2.249113 1.111702 2.229738 2.864565 2.426946 7 H 2.344288 3.174071 2.241946 1.064189 2.844145 8 H 3.174940 2.342358 1.065472 2.245218 3.899594 9 C 1.505802 2.639148 3.237639 2.551645 2.161930 10 C 2.659776 1.505629 2.565170 3.269531 3.458733 11 O 2.469280 3.200111 3.633332 3.118052 3.319067 12 O 3.652387 2.448575 2.984383 3.896968 4.552841 13 O 2.320855 3.639659 4.364830 3.518923 2.314520 14 O 3.045391 2.342036 3.714535 4.128424 3.591048 15 C 3.690322 4.904283 5.629977 4.781069 3.765605 16 C 4.391771 3.704256 4.938869 5.400925 4.985169 17 H 4.092190 5.032254 5.963475 5.320854 4.236655 18 H 4.022941 5.258390 5.747789 4.830553 4.302021 19 H 4.308764 5.625545 6.345676 5.400716 4.120509 20 H 4.531811 4.072415 5.114094 5.438401 5.258149 21 H 4.863401 4.335930 5.708786 6.062731 5.258243 22 H 5.033836 4.046397 5.170913 5.865832 5.666754 6 7 8 9 10 6 H 0.000000 7 H 3.883516 0.000000 8 H 2.845238 2.905951 0.000000 9 C 3.450551 3.068473 4.241038 0.000000 10 C 2.140038 4.281215 3.066286 3.011454 0.000000 11 O 4.171736 3.554877 4.485376 1.205275 3.091296 12 O 3.072814 4.830614 3.114065 3.909099 1.204802 13 O 4.178842 3.862161 5.415965 1.379609 4.114486 14 O 2.664801 5.110581 4.364815 3.015479 1.378103 15 C 5.501035 5.010467 6.647821 2.413570 5.078535 16 C 4.043176 6.340264 5.457945 4.043725 2.409397 17 H 5.585192 5.713946 6.949010 2.788995 4.918385 18 H 6.014349 4.903813 6.708004 2.626135 5.378275 19 H 6.093667 5.536577 7.392548 3.254193 5.962002 20 H 4.650490 6.273629 5.645042 3.878044 2.766150 21 H 4.500778 6.995428 6.312563 4.454210 3.252722 22 H 4.286835 6.844798 5.493533 4.893735 2.632589 11 12 13 14 15 11 O 0.000000 12 O 3.682907 0.000000 13 O 2.262861 5.127534 0.000000 14 O 3.163143 2.265648 3.765240 0.000000 15 C 2.690059 5.974885 1.452642 4.533243 0.000000 16 C 3.835003 2.693418 4.732366 1.454100 5.144122 17 H 2.870526 5.773811 2.079507 4.134446 1.094196 18 H 2.519756 6.123710 2.101130 5.024732 1.095241 19 H 3.719157 6.932800 2.002773 5.370274 1.094930 20 H 3.361235 2.872608 4.629948 2.079820 4.823846 21 H 4.390716 3.721425 4.844951 2.001864 5.127436 22 H 4.657307 2.520961 5.702576 2.100836 6.200645 16 17 18 19 20 16 C 0.000000 17 H 4.489404 0.000000 18 H 5.554991 1.802095 0.000000 19 H 6.038081 1.814500 1.816098 0.000000 20 H 1.095520 4.154298 5.047527 5.808015 0.000000 21 H 1.094442 4.335996 5.693212 5.899838 1.816226 22 H 1.094873 5.577440 6.571161 7.104557 1.804103 21 22 21 H 0.000000 22 H 1.816951 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.511103 -1.211985 -0.576966 2 6 0 -1.050330 -1.017275 -0.700102 3 6 0 -1.155907 -2.317993 0.096736 4 6 0 0.171695 -2.488437 0.193790 5 1 0 0.998617 -1.385348 -1.562498 6 1 0 -1.403518 -1.095247 -1.751320 7 1 0 0.837244 -3.200317 0.621307 8 1 0 -2.037005 -2.823423 0.418353 9 6 0 1.282314 -0.191294 0.217303 10 6 0 -1.692461 0.185449 -0.061322 11 8 0 1.077509 0.279356 1.307822 12 8 0 -2.565258 0.225500 0.768238 13 8 0 2.395411 0.141974 -0.526517 14 8 0 -1.178445 1.320710 -0.649657 15 6 0 3.296923 1.126765 0.045872 16 6 0 -1.631133 2.593538 -0.111708 17 1 0 2.831894 2.114146 -0.032178 18 1 0 3.514705 0.881129 1.090758 19 1 0 4.184181 1.040518 -0.589899 20 1 0 -1.174353 2.736703 0.873695 21 1 0 -1.255054 3.311315 -0.847346 22 1 0 -2.723668 2.607586 -0.041586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2105957 0.8259857 0.5661705 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6548186883 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000321 -0.000444 0.000173 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207241683905 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9948 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 0.000317420 -0.000285640 -0.000399170 2 6 -0.000272836 0.000183183 0.000362599 3 6 0.000011438 0.000095183 -0.000251050 4 6 -0.000134103 -0.000027992 0.000133958 5 1 -0.000056600 0.000069932 0.000355866 6 1 0.000103659 0.000017020 -0.000250960 7 1 0.000008994 -0.000019695 -0.000062867 8 1 0.000019080 0.000029279 0.000069863 9 6 -0.000133923 0.000234797 -0.000123959 10 6 -0.000024542 -0.000634692 0.000441096 11 8 0.000029719 -0.000048798 -0.000005346 12 8 0.000138840 0.000259288 -0.000165792 13 8 -0.000039538 0.000018231 0.000026897 14 8 0.000080260 0.000186179 -0.000094925 15 6 0.000014867 -0.000004091 0.000008719 16 6 0.000032548 -0.000056043 -0.000039242 17 1 0.000002834 -0.000012902 -0.000016029 18 1 0.000017989 -0.000016249 0.000007048 19 1 -0.000009786 -0.000016674 0.000009548 20 1 -0.000034437 -0.000005336 -0.000018437 21 1 -0.000045672 0.000014099 -0.000019985 22 1 -0.000026210 0.000020920 0.000032168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634692 RMS 0.000164215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334253 RMS 0.000077506 Search for a local minimum. Step number 7 out of a maximum of 117 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 2 3 4 5 6 7 DE= -1.72D-05 DEPred=-1.86D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 1.1195D+00 1.2859D-01 Trust test= 9.26D-01 RLast= 4.29D-02 DXMaxT set to 6.66D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00089 0.00549 0.00956 0.00993 0.01030 Eigenvalues --- 0.01129 0.01882 0.01907 0.02114 0.03466 Eigenvalues --- 0.03680 0.03858 0.03932 0.05023 0.06353 Eigenvalues --- 0.07167 0.07714 0.09873 0.10278 0.10301 Eigenvalues --- 0.10584 0.10913 0.10938 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16015 Eigenvalues --- 0.16052 0.19938 0.24268 0.24732 0.24876 Eigenvalues --- 0.24993 0.25006 0.25100 0.26137 0.27003 Eigenvalues --- 0.29671 0.31930 0.32026 0.32399 0.33839 Eigenvalues --- 0.34224 0.34247 0.34249 0.34264 0.34295 Eigenvalues --- 0.34359 0.37807 0.37847 0.37941 0.37969 Eigenvalues --- 0.49334 0.49723 0.51146 1.02197 1.03348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.50292384D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13343 -0.06535 -0.20839 0.07752 0.06280 Iteration 1 RMS(Cart)= 0.00674932 RMS(Int)= 0.00002493 Iteration 2 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98262 0.00005 0.00039 -0.00045 -0.00007 2.98256 R2 2.88985 0.00000 -0.00001 0.00010 0.00009 2.88994 R3 2.10346 -0.00033 -0.00022 -0.00088 -0.00109 2.10237 R4 2.84555 0.00005 0.00018 -0.00007 0.00011 2.84567 R5 2.88947 -0.00014 -0.00016 -0.00034 -0.00050 2.88896 R6 2.10081 0.00021 0.00017 0.00054 0.00071 2.10152 R7 2.84523 -0.00014 -0.00003 -0.00045 -0.00048 2.84475 R8 2.53604 -0.00007 -0.00001 -0.00011 -0.00012 2.53592 R9 2.01345 -0.00001 -0.00003 0.00000 -0.00004 2.01341 R10 2.01103 -0.00001 -0.00001 -0.00003 -0.00004 2.01099 R11 2.27764 -0.00003 0.00003 -0.00005 -0.00002 2.27762 R12 2.60708 -0.00005 0.00005 -0.00013 -0.00007 2.60701 R13 2.27675 -0.00029 -0.00009 -0.00020 -0.00029 2.27645 R14 2.60424 0.00020 -0.00002 0.00047 0.00045 2.60469 R15 2.74509 -0.00003 0.00004 -0.00014 -0.00010 2.74499 R16 2.74785 0.00001 -0.00006 0.00013 0.00007 2.74792 R17 2.06773 -0.00001 -0.00001 -0.00001 -0.00001 2.06772 R18 2.06970 0.00001 0.00003 0.00002 0.00004 2.06975 R19 2.06912 -0.00002 -0.00001 -0.00005 -0.00006 2.06906 R20 2.07023 -0.00003 -0.00002 -0.00006 -0.00007 2.07016 R21 2.06820 0.00002 0.00001 0.00005 0.00006 2.06826 R22 2.06901 0.00002 -0.00001 0.00005 0.00005 2.06906 A1 1.49344 -0.00005 -0.00010 0.00001 -0.00009 1.49336 A2 1.96430 0.00011 0.00036 0.00087 0.00122 1.96552 A3 2.05353 -0.00008 -0.00009 -0.00140 -0.00149 2.05204 A4 1.99704 0.00003 0.00010 0.00082 0.00092 1.99796 A5 1.99721 0.00007 -0.00009 0.00018 0.00008 1.99729 A6 1.92653 -0.00007 -0.00014 -0.00033 -0.00047 1.92606 A7 1.49343 0.00001 -0.00006 0.00011 0.00006 1.49349 A8 1.95996 -0.00008 0.00003 -0.00121 -0.00118 1.95879 A9 2.07987 0.00001 0.00011 -0.00053 -0.00042 2.07945 A10 1.99455 -0.00003 -0.00028 0.00009 -0.00019 1.99435 A11 2.01417 0.00000 0.00016 0.00072 0.00088 2.01505 A12 1.89833 0.00007 0.00000 0.00064 0.00064 1.89898 A13 1.64830 0.00005 0.00010 0.00006 0.00017 1.64846 A14 2.23692 0.00001 -0.00005 0.00016 0.00011 2.23703 A15 2.39794 -0.00006 -0.00006 -0.00023 -0.00029 2.39765 A16 1.64797 0.00000 0.00003 -0.00017 -0.00013 1.64784 A17 2.24213 -0.00001 -0.00002 0.00005 0.00003 2.24216 A18 2.39308 0.00001 -0.00001 0.00012 0.00011 2.39319 A19 2.28486 -0.00005 -0.00012 -0.00006 -0.00018 2.28468 A20 1.86772 0.00004 0.00016 0.00004 0.00020 1.86792 A21 2.13009 0.00001 -0.00003 -0.00002 -0.00005 2.13004 A22 2.24931 0.00029 0.00030 0.00109 0.00138 2.25070 A23 1.89426 -0.00020 -0.00020 -0.00105 -0.00125 1.89301 A24 2.13740 -0.00010 -0.00011 -0.00004 -0.00016 2.13724 A25 2.03984 -0.00001 0.00006 -0.00023 -0.00017 2.03967 A26 2.03424 -0.00004 -0.00009 0.00016 0.00007 2.03431 A27 1.89641 -0.00001 -0.00005 -0.00005 -0.00010 1.89631 A28 1.92546 -0.00001 0.00003 -0.00008 -0.00005 1.92542 A29 1.79333 -0.00001 0.00002 -0.00011 -0.00009 1.79323 A30 1.93365 0.00003 0.00003 0.00015 0.00018 1.93383 A31 1.95417 0.00001 -0.00002 0.00008 0.00006 1.95423 A32 1.95536 0.00000 -0.00002 -0.00001 -0.00003 1.95533 A33 1.89373 0.00002 0.00005 0.00002 0.00007 1.89380 A34 1.79101 0.00004 0.00000 0.00026 0.00026 1.79127 A35 1.92365 0.00004 -0.00001 0.00029 0.00027 1.92392 A36 1.95586 0.00000 0.00003 0.00000 0.00002 1.95588 A37 1.93561 -0.00005 -0.00002 -0.00025 -0.00027 1.93534 A38 1.95792 -0.00004 -0.00004 -0.00024 -0.00028 1.95764 D1 0.00595 -0.00004 0.00024 -0.00055 -0.00031 0.00564 D2 -1.99164 0.00000 0.00056 -0.00057 0.00000 -1.99164 D3 2.04294 -0.00003 0.00041 0.00026 0.00067 2.04361 D4 2.00670 -0.00001 0.00034 0.00044 0.00079 2.00749 D5 0.00911 0.00003 0.00066 0.00043 0.00109 0.01020 D6 -2.23949 -0.00001 0.00052 0.00125 0.00176 -2.23773 D7 -2.00685 -0.00008 0.00041 -0.00053 -0.00011 -2.00696 D8 2.27875 -0.00004 0.00073 -0.00054 0.00019 2.27894 D9 0.03015 -0.00008 0.00058 0.00028 0.00086 0.03101 D10 -0.00678 0.00004 -0.00027 0.00062 0.00035 -0.00643 D11 3.13617 0.00003 -0.00019 -0.00058 -0.00077 3.13540 D12 -1.97514 -0.00006 -0.00064 -0.00042 -0.00106 -1.97620 D13 1.16781 -0.00007 -0.00056 -0.00163 -0.00218 1.16563 D14 2.06032 -0.00005 -0.00043 -0.00090 -0.00133 2.05899 D15 -1.07992 -0.00007 -0.00035 -0.00210 -0.00245 -1.08237 D16 0.83409 0.00001 0.00261 -0.00393 -0.00132 0.83277 D17 -2.34227 -0.00006 0.00310 -0.00547 -0.00237 -2.34464 D18 -0.87945 0.00007 0.00283 -0.00330 -0.00047 -0.87992 D19 2.22737 0.00000 0.00332 -0.00484 -0.00152 2.22585 D20 3.12109 0.00002 0.00291 -0.00431 -0.00140 3.11969 D21 -0.05527 -0.00004 0.00340 -0.00586 -0.00246 -0.05773 D22 -0.00678 0.00004 -0.00028 0.00062 0.00035 -0.00643 D23 3.12731 0.00001 -0.00027 -0.00062 -0.00089 3.12642 D24 1.95653 -0.00005 -0.00029 -0.00065 -0.00094 1.95559 D25 -1.19257 -0.00008 -0.00029 -0.00189 -0.00218 -1.19475 D26 -2.10619 0.00002 -0.00040 0.00103 0.00063 -2.10556 D27 1.02790 -0.00001 -0.00040 -0.00021 -0.00061 1.02729 D28 -2.13092 -0.00001 0.00186 0.00612 0.00798 -2.12294 D29 1.08170 0.00007 0.00222 0.00616 0.00838 1.09008 D30 -0.39226 0.00000 0.00196 0.00643 0.00838 -0.38388 D31 2.82036 0.00008 0.00231 0.00647 0.00878 2.82914 D32 1.87579 0.00002 0.00170 0.00774 0.00944 1.88523 D33 -1.19477 0.00010 0.00206 0.00778 0.00984 -1.18494 D34 0.00700 -0.00004 0.00028 -0.00064 -0.00036 0.00664 D35 -3.13615 -0.00003 0.00019 0.00074 0.00093 -3.13522 D36 -3.12588 0.00000 0.00028 0.00079 0.00107 -3.12481 D37 0.01416 0.00002 0.00019 0.00218 0.00236 0.01652 D38 3.13798 0.00009 -0.00056 0.00232 0.00175 3.13973 D39 -0.03461 0.00003 -0.00013 0.00094 0.00081 -0.03380 D40 -3.08722 -0.00011 -0.00115 -0.00296 -0.00411 -3.09133 D41 0.11990 -0.00006 -0.00084 -0.00298 -0.00382 0.11608 D42 -1.29387 -0.00001 0.00009 -0.00025 -0.00016 -1.29403 D43 0.82908 0.00001 0.00012 -0.00014 -0.00003 0.82905 D44 2.91652 -0.00001 0.00012 -0.00026 -0.00013 2.91638 D45 1.25593 0.00001 0.00034 0.00330 0.00364 1.25957 D46 -2.95489 0.00004 0.00039 0.00343 0.00383 -2.95106 D47 -0.86660 0.00003 0.00034 0.00342 0.00377 -0.86283 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.026327 0.001800 NO RMS Displacement 0.006753 0.001200 NO Predicted change in Energy=-2.919838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978604 -0.775927 -0.645679 2 6 0 -0.503009 -1.304790 -0.772810 3 6 0 0.002640 -2.545847 -0.037116 4 6 0 1.264435 -2.100262 0.063667 5 1 0 1.479258 -0.664419 -1.632908 6 1 0 -0.795222 -1.487585 -1.830124 7 1 0 2.185917 -2.451647 0.463483 8 1 0 -0.549555 -3.409130 0.254453 9 6 0 1.211847 0.447300 0.201042 10 6 0 -1.611447 -0.552404 -0.086201 11 8 0 0.828061 0.724831 1.309349 12 8 0 -2.392697 -0.944456 0.742725 13 8 0 2.045280 1.281360 -0.515163 14 8 0 -1.680676 0.713175 -0.627811 15 6 0 2.410124 2.540233 0.111048 16 6 0 -2.657588 1.617923 -0.043358 17 1 0 1.547870 3.212784 0.073072 18 1 0 2.727201 2.372405 1.145890 19 1 0 3.233249 2.893580 -0.518567 20 1 0 -2.301850 1.920834 0.947487 21 1 0 -2.663860 2.452912 -0.750910 22 1 0 -3.634113 1.127563 0.025570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578301 0.000000 3 C 2.110799 1.528773 0.000000 4 C 1.529292 2.111001 1.341950 0.000000 5 H 1.112525 2.253714 2.875191 2.232972 0.000000 6 H 2.248516 1.112078 2.229659 2.864263 2.426882 7 H 2.344330 3.173960 2.241913 1.064168 2.844013 8 H 3.174786 2.342153 1.065453 2.245016 3.900212 9 C 1.505863 2.637980 3.236948 2.551805 2.161204 10 C 2.659199 1.505375 2.565444 3.269407 3.457934 11 O 2.469225 3.197889 3.632027 3.118219 3.318275 12 O 3.649895 2.449002 2.985004 3.895076 4.551274 13 O 2.321048 3.639826 4.364450 3.518541 2.314258 14 O 3.047871 2.340964 3.715333 4.131253 3.590706 15 C 3.690366 4.904258 5.629044 4.780067 3.765327 16 C 4.394906 3.703588 4.941036 5.405425 4.984902 17 H 4.092736 5.032902 5.963364 5.320610 4.236482 18 H 4.022351 5.257132 5.745602 4.828627 4.301323 19 H 4.308697 5.625885 6.344762 5.399416 4.120388 20 H 4.535645 4.074298 5.121656 5.446901 5.257256 21 H 4.868677 4.334753 5.710282 6.068478 5.259381 22 H 5.034978 4.044449 5.169511 5.866522 5.666420 6 7 8 9 10 6 H 0.000000 7 H 3.882942 0.000000 8 H 2.845724 2.905732 0.000000 9 C 3.449310 3.069459 4.239981 0.000000 10 C 2.140574 4.281267 3.066683 3.008804 0.000000 11 O 4.169667 3.556581 4.483332 1.205263 3.087084 12 O 3.076763 4.828386 3.116119 3.901685 1.204647 13 O 4.179071 3.861718 5.415365 1.379571 4.113192 14 O 2.659499 5.114447 4.364771 3.020659 1.378341 15 C 5.501428 5.009326 6.646442 2.413366 5.077040 16 C 4.037961 6.346482 5.459281 4.050015 2.409682 17 H 5.586207 5.713607 6.948514 2.788762 4.917651 18 H 6.013622 4.902055 6.705068 2.625846 5.375539 19 H 6.094536 5.534689 7.391301 3.253950 5.960942 20 H 4.647835 6.284338 5.653260 3.882595 2.768045 21 H 4.492664 7.003555 6.312256 4.466519 3.252896 22 H 4.282745 6.846551 5.490762 4.896619 2.631722 11 12 13 14 15 11 O 0.000000 12 O 3.671629 0.000000 13 O 2.262784 5.121736 0.000000 14 O 3.169619 2.265631 3.770713 0.000000 15 C 2.689709 5.967341 1.452588 4.540781 0.000000 16 C 3.844110 2.693302 4.738444 1.454136 5.153271 17 H 2.869916 5.767075 2.079384 4.142800 1.094188 18 H 2.519515 6.113711 2.101070 5.032737 1.095264 19 H 3.718828 6.926229 2.002632 5.377059 1.094899 20 H 3.370120 2.874033 4.630962 2.079870 4.825555 21 H 4.407317 3.721100 4.858406 2.002121 5.147417 22 H 4.660609 2.519660 5.707149 2.101080 6.207716 16 17 18 19 20 16 C 0.000000 17 H 4.499225 0.000000 18 H 5.565925 1.802221 0.000000 19 H 6.046081 1.814505 1.816074 0.000000 20 H 1.095481 4.153803 5.053181 5.808000 0.000000 21 H 1.094476 4.358328 5.715582 5.918113 1.816235 22 H 1.094899 5.585996 6.578075 7.111650 1.803922 21 22 21 H 0.000000 22 H 1.816828 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.515544 -1.209144 -0.579656 2 6 0 -1.046775 -1.019610 -0.699107 3 6 0 -1.146228 -2.322680 0.094155 4 6 0 0.182057 -2.488709 0.188611 5 1 0 1.002738 -1.377238 -1.565606 6 1 0 -1.400739 -1.096433 -1.750546 7 1 0 0.850864 -3.199695 0.612465 8 1 0 -2.024830 -2.831760 0.416779 9 6 0 1.282898 -0.186733 0.216249 10 6 0 -1.691013 0.179712 -0.056659 11 8 0 1.076364 0.280977 1.307693 12 8 0 -2.556627 0.217050 0.780295 13 8 0 2.395162 0.151544 -0.526485 14 8 0 -1.188839 1.316577 -0.652632 15 6 0 3.293826 1.137092 0.048938 16 6 0 -1.648105 2.588245 -0.117425 17 1 0 2.826119 2.123396 -0.026573 18 1 0 3.511983 0.889007 1.093191 19 1 0 4.181447 1.054917 -0.586814 20 1 0 -1.184040 2.740780 0.863112 21 1 0 -1.285166 3.305587 -0.860105 22 1 0 -2.740073 2.593229 -0.037513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2095773 0.8257267 0.5662711 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6350832472 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000198 -0.000336 -0.001993 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207246475495 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9948 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 0.000187487 -0.000128691 -0.000089181 2 6 -0.000184393 0.000087457 -0.000008184 3 6 -0.000079598 0.000006684 -0.000084076 4 6 -0.000010685 -0.000001641 0.000030886 5 1 0.000021574 0.000004334 0.000111465 6 1 0.000054531 0.000028007 -0.000089327 7 1 0.000011354 -0.000006578 -0.000034597 8 1 0.000011059 -0.000001501 0.000044776 9 6 0.000051757 0.000155315 -0.000017363 10 6 -0.000060720 -0.000456425 0.000321977 11 8 -0.000022341 -0.000005695 -0.000005062 12 8 0.000054196 0.000163427 -0.000089080 13 8 -0.000052358 -0.000019884 -0.000001045 14 8 -0.000034974 0.000222374 -0.000057587 15 6 0.000015914 0.000025202 0.000008388 16 6 0.000063499 -0.000055715 -0.000040272 17 1 0.000006628 0.000004040 -0.000001656 18 1 0.000008548 -0.000003932 0.000002319 19 1 0.000005050 0.000001760 0.000002776 20 1 -0.000016260 -0.000014811 -0.000016110 21 1 -0.000021705 -0.000008369 -0.000013022 22 1 -0.000008561 0.000004641 0.000023976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456425 RMS 0.000094879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180827 RMS 0.000047047 Search for a local minimum. Step number 8 out of a maximum of 117 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 2 3 4 5 6 7 8 DE= -4.79D-06 DEPred=-2.92D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.1195D+00 7.4235D-02 Trust test= 1.64D+00 RLast= 2.47D-02 DXMaxT set to 6.66D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00083 0.00341 0.00950 0.00993 0.01083 Eigenvalues --- 0.01129 0.01858 0.01937 0.01979 0.03464 Eigenvalues --- 0.03763 0.03859 0.03958 0.05301 0.06549 Eigenvalues --- 0.07092 0.07715 0.09343 0.10272 0.10291 Eigenvalues --- 0.10868 0.10914 0.10957 0.15936 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16018 Eigenvalues --- 0.16069 0.20037 0.22921 0.24767 0.24870 Eigenvalues --- 0.24992 0.25015 0.25072 0.26746 0.26855 Eigenvalues --- 0.29652 0.31978 0.32260 0.32429 0.33261 Eigenvalues --- 0.34215 0.34234 0.34250 0.34264 0.34295 Eigenvalues --- 0.34339 0.37837 0.37863 0.37959 0.38505 Eigenvalues --- 0.49131 0.49618 0.51546 1.02141 1.02546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.90685213D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81709 -0.76535 -0.03262 -0.05452 0.03539 Iteration 1 RMS(Cart)= 0.01137444 RMS(Int)= 0.00006402 Iteration 2 RMS(Cart)= 0.00008557 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98256 0.00018 0.00002 0.00077 0.00079 2.98335 R2 2.88994 0.00000 0.00008 0.00003 0.00011 2.89005 R3 2.10237 -0.00009 -0.00095 0.00008 -0.00087 2.10150 R4 2.84567 0.00012 0.00014 0.00046 0.00060 2.84627 R5 2.88896 -0.00004 -0.00045 0.00013 -0.00032 2.88864 R6 2.10152 0.00007 0.00063 0.00001 0.00064 2.10216 R7 2.84475 0.00000 -0.00041 0.00023 -0.00017 2.84457 R8 2.53592 0.00004 -0.00010 0.00020 0.00010 2.53602 R9 2.01341 0.00001 -0.00004 0.00007 0.00004 2.01345 R10 2.01099 0.00000 -0.00004 0.00000 -0.00004 2.01095 R11 2.27762 0.00000 -0.00001 0.00000 -0.00002 2.27760 R12 2.60701 -0.00001 -0.00004 0.00000 -0.00004 2.60698 R13 2.27645 -0.00015 -0.00026 -0.00008 -0.00034 2.27611 R14 2.60469 0.00018 0.00036 0.00046 0.00082 2.60550 R15 2.74499 0.00004 -0.00008 0.00018 0.00011 2.74510 R16 2.74792 -0.00008 0.00005 -0.00032 -0.00027 2.74765 R17 2.06772 0.00000 -0.00001 0.00001 0.00000 2.06772 R18 2.06975 0.00001 0.00004 -0.00001 0.00004 2.06979 R19 2.06906 0.00000 -0.00005 0.00004 -0.00001 2.06905 R20 2.07016 -0.00002 -0.00006 -0.00006 -0.00012 2.07004 R21 2.06826 0.00000 0.00005 -0.00004 0.00002 2.06828 R22 2.06906 0.00001 0.00004 0.00002 0.00005 2.06911 A1 1.49336 -0.00004 -0.00009 -0.00009 -0.00018 1.49318 A2 1.96552 0.00004 0.00107 0.00020 0.00127 1.96679 A3 2.05204 0.00001 -0.00120 0.00032 -0.00087 2.05117 A4 1.99796 0.00001 0.00077 -0.00047 0.00030 1.99826 A5 1.99729 0.00005 0.00000 0.00022 0.00022 1.99751 A6 1.92606 -0.00006 -0.00040 -0.00017 -0.00057 1.92549 A7 1.49349 -0.00001 0.00003 -0.00010 -0.00007 1.49342 A8 1.95879 -0.00004 -0.00093 -0.00037 -0.00130 1.95748 A9 2.07945 0.00005 -0.00034 0.00056 0.00023 2.07967 A10 1.99435 0.00000 -0.00023 0.00009 -0.00015 1.99421 A11 2.01505 -0.00004 0.00079 -0.00041 0.00038 2.01543 A12 1.89898 0.00003 0.00050 0.00017 0.00068 1.89965 A13 1.64846 0.00002 0.00016 0.00007 0.00023 1.64869 A14 2.23703 0.00002 0.00008 0.00016 0.00024 2.23727 A15 2.39765 -0.00004 -0.00025 -0.00023 -0.00048 2.39716 A16 1.64784 0.00003 -0.00011 0.00013 0.00002 1.64786 A17 2.24216 -0.00003 0.00002 -0.00015 -0.00013 2.24203 A18 2.39319 -0.00001 0.00009 0.00002 0.00011 2.39329 A19 2.28468 -0.00002 -0.00016 0.00012 -0.00004 2.28465 A20 1.86792 0.00000 0.00018 -0.00011 0.00007 1.86799 A21 2.13004 0.00002 -0.00007 0.00004 -0.00003 2.13001 A22 2.25070 0.00018 0.00120 0.00068 0.00188 2.25257 A23 1.89301 -0.00008 -0.00108 -0.00040 -0.00148 1.89153 A24 2.13724 -0.00010 -0.00013 -0.00028 -0.00041 2.13683 A25 2.03967 0.00005 -0.00012 0.00022 0.00009 2.03977 A26 2.03431 -0.00006 0.00004 -0.00015 -0.00012 2.03420 A27 1.89631 0.00001 -0.00010 0.00017 0.00007 1.89638 A28 1.92542 -0.00001 -0.00003 -0.00001 -0.00004 1.92538 A29 1.79323 0.00000 -0.00007 0.00006 -0.00001 1.79323 A30 1.93383 0.00000 0.00015 -0.00006 0.00009 1.93392 A31 1.95423 0.00000 0.00005 -0.00005 0.00000 1.95423 A32 1.95533 -0.00001 -0.00003 -0.00009 -0.00012 1.95521 A33 1.89380 0.00000 0.00004 -0.00021 -0.00016 1.89364 A34 1.79127 0.00001 0.00022 0.00004 0.00025 1.79152 A35 1.92392 0.00002 0.00022 0.00008 0.00030 1.92423 A36 1.95588 0.00002 0.00002 0.00018 0.00020 1.95608 A37 1.93534 -0.00002 -0.00022 -0.00011 -0.00033 1.93501 A38 1.95764 -0.00001 -0.00023 0.00003 -0.00021 1.95743 D1 0.00564 -0.00001 0.00017 -0.00039 -0.00022 0.00543 D2 -1.99164 0.00000 0.00050 -0.00040 0.00010 -1.99154 D3 2.04361 -0.00004 0.00105 -0.00082 0.00023 2.04384 D4 2.00749 -0.00001 0.00109 -0.00091 0.00017 2.00766 D5 0.01020 0.00000 0.00142 -0.00093 0.00049 0.01070 D6 -2.23773 -0.00005 0.00196 -0.00135 0.00062 -2.23711 D7 -2.00696 -0.00004 0.00042 -0.00065 -0.00023 -2.00719 D8 2.27894 -0.00003 0.00075 -0.00066 0.00009 2.27902 D9 0.03101 -0.00008 0.00129 -0.00108 0.00021 0.03122 D10 -0.00643 0.00001 -0.00020 0.00044 0.00025 -0.00618 D11 3.13540 0.00000 -0.00084 -0.00046 -0.00131 3.13409 D12 -1.97620 -0.00002 -0.00142 0.00031 -0.00110 -1.97730 D13 1.16563 -0.00003 -0.00206 -0.00059 -0.00266 1.16297 D14 2.05899 0.00000 -0.00156 0.00079 -0.00077 2.05822 D15 -1.08237 -0.00001 -0.00221 -0.00011 -0.00232 -1.08469 D16 0.83277 -0.00001 -0.00120 -0.00679 -0.00799 0.82479 D17 -2.34464 -0.00002 -0.00237 -0.00524 -0.00761 -2.35225 D18 -0.87992 0.00001 -0.00045 -0.00699 -0.00743 -0.88735 D19 2.22585 0.00000 -0.00163 -0.00543 -0.00705 2.21880 D20 3.11969 0.00001 -0.00116 -0.00637 -0.00753 3.11216 D21 -0.05773 0.00000 -0.00234 -0.00481 -0.00715 -0.06487 D22 -0.00643 0.00001 -0.00020 0.00044 0.00025 -0.00619 D23 3.12642 0.00001 -0.00094 -0.00015 -0.00109 3.12533 D24 1.95559 -0.00004 -0.00123 0.00000 -0.00124 1.95435 D25 -1.19475 -0.00004 -0.00197 -0.00060 -0.00257 -1.19732 D26 -2.10556 -0.00004 0.00001 -0.00006 -0.00005 -2.10561 D27 1.02729 -0.00004 -0.00072 -0.00066 -0.00138 1.02591 D28 -2.12294 0.00001 0.00712 0.00533 0.01245 -2.11049 D29 1.09008 0.00006 0.00743 0.00539 0.01282 1.10290 D30 -0.38388 0.00001 0.00748 0.00526 0.01274 -0.37114 D31 2.82914 0.00006 0.00779 0.00532 0.01311 2.84225 D32 1.88523 0.00000 0.00828 0.00518 0.01347 1.89870 D33 -1.18494 0.00005 0.00859 0.00525 0.01384 -1.17110 D34 0.00664 -0.00001 0.00020 -0.00046 -0.00025 0.00639 D35 -3.13522 0.00001 0.00095 0.00059 0.00154 -3.13369 D36 -3.12481 -0.00001 0.00106 0.00023 0.00129 -3.12352 D37 0.01652 0.00000 0.00180 0.00127 0.00307 0.01959 D38 3.13973 0.00004 0.00157 0.00048 0.00204 -3.14141 D39 -0.03380 0.00003 0.00051 0.00187 0.00238 -0.03142 D40 -3.09133 -0.00005 -0.00344 0.00034 -0.00310 -3.09443 D41 0.11608 -0.00001 -0.00322 0.00035 -0.00287 0.11320 D42 -1.29403 0.00000 -0.00013 -0.00021 -0.00034 -1.29437 D43 0.82905 0.00001 -0.00002 -0.00019 -0.00020 0.82885 D44 2.91638 -0.00001 -0.00010 -0.00026 -0.00037 2.91602 D45 1.25957 0.00001 0.00317 0.00313 0.00630 1.26587 D46 -2.95106 0.00003 0.00332 0.00326 0.00658 -2.94448 D47 -0.86283 0.00003 0.00328 0.00335 0.00662 -0.85621 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.051751 0.001800 NO RMS Displacement 0.011393 0.001200 NO Predicted change in Energy=-2.468789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977983 -0.773022 -0.647572 2 6 0 -0.504485 -1.301735 -0.770508 3 6 0 0.003640 -2.543821 -0.038619 4 6 0 1.265836 -2.098494 0.058951 5 1 0 1.476168 -0.659388 -1.635292 6 1 0 -0.798996 -1.482752 -1.827847 7 1 0 2.188822 -2.451004 0.454230 8 1 0 -0.547537 -3.407291 0.254389 9 6 0 1.212926 0.449330 0.200508 10 6 0 -1.610753 -0.550330 -0.079539 11 8 0 0.826162 0.728018 1.307479 12 8 0 -2.382777 -0.938146 0.759696 13 8 0 2.051782 1.280617 -0.512546 14 8 0 -1.691206 0.710250 -0.632240 15 6 0 2.421272 2.536831 0.116409 16 6 0 -2.670023 1.614011 -0.049807 17 1 0 1.562442 3.213689 0.077404 18 1 0 2.735179 2.365890 1.151729 19 1 0 3.247630 2.887057 -0.510704 20 1 0 -2.306847 1.932959 0.933206 21 1 0 -2.691245 2.439488 -0.768162 22 1 0 -3.641500 1.116275 0.035974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578721 0.000000 3 C 2.110900 1.528604 0.000000 4 C 1.529349 2.111128 1.342004 0.000000 5 H 1.112066 2.254650 2.875551 2.232874 0.000000 6 H 2.248204 1.112417 2.229671 2.864032 2.427216 7 H 2.344296 3.174067 2.241994 1.064149 2.843214 8 H 3.174920 2.342142 1.065471 2.244876 3.900929 9 C 1.506182 2.637916 3.237053 2.552302 2.160721 10 C 2.659663 1.505283 2.565530 3.269672 3.458517 11 O 2.469493 3.195082 3.632279 3.121107 3.317726 12 O 3.647243 2.449837 2.985043 3.892278 4.550289 13 O 2.321359 3.642744 4.364152 3.516065 2.314197 14 O 3.053671 2.339981 3.716702 4.136531 3.593644 15 C 3.690782 4.907266 5.628676 4.777506 3.765301 16 C 4.400364 3.702775 4.943295 5.411609 4.987284 17 H 4.094026 5.037876 5.965924 5.320489 4.235741 18 H 4.022187 5.257555 5.743126 4.825335 4.301732 19 H 4.308852 5.629551 6.343561 5.395158 4.120685 20 H 4.539967 4.076076 5.130727 5.457197 5.256296 21 H 4.878319 4.333437 5.712093 6.077490 5.265194 22 H 5.037490 4.042036 5.166132 5.866619 5.668918 6 7 8 9 10 6 H 0.000000 7 H 3.882325 0.000000 8 H 2.846540 2.905526 0.000000 9 C 3.448913 3.070617 4.239771 0.000000 10 C 2.141247 4.281850 3.066620 3.008473 0.000000 11 O 4.166403 3.562451 4.482949 1.205254 3.081647 12 O 3.082262 4.825097 3.117710 3.894465 1.204466 13 O 4.182483 3.857257 5.414899 1.379552 4.117527 14 O 2.652315 5.121383 4.364429 3.032414 1.378773 15 C 5.505207 5.004663 6.645709 2.413468 5.081947 16 C 4.031391 6.355059 5.459941 4.061580 2.409836 17 H 5.591327 5.711664 6.951310 2.789085 4.925611 18 H 6.015008 4.897701 6.701571 2.625886 5.376568 19 H 6.099614 5.526940 7.389687 3.253975 5.967028 20 H 4.643718 6.297586 5.663412 3.889319 2.770727 21 H 4.481909 7.016139 6.310778 4.487939 3.252795 22 H 4.278855 6.847852 5.484794 4.902789 2.629611 11 12 13 14 15 11 O 0.000000 12 O 3.656974 0.000000 13 O 2.262742 5.119260 0.000000 14 O 3.178045 2.265605 3.788087 0.000000 15 C 2.689763 5.963905 1.452646 4.561726 0.000000 16 C 3.853637 2.692826 4.756125 1.453993 5.176921 17 H 2.869451 5.767843 2.079486 4.166177 1.094189 18 H 2.520164 6.104409 2.101109 5.051394 1.095284 19 H 3.718971 6.924419 2.002675 5.398645 1.094896 20 H 3.377530 2.877346 4.638253 2.079580 4.836003 21 H 4.428269 3.719935 4.889235 2.002203 5.189390 22 H 4.661274 2.515712 5.722005 2.101193 6.227492 16 17 18 19 20 16 C 0.000000 17 H 4.526468 0.000000 18 H 5.587953 1.802290 0.000000 19 H 6.070560 1.814503 1.816013 0.000000 20 H 1.095418 4.164620 5.065294 5.817851 0.000000 21 H 1.094485 4.405476 5.756516 5.961279 1.816312 22 H 1.094928 5.610871 6.593064 7.134048 1.803690 21 22 21 H 0.000000 22 H 1.816731 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.525003 -1.202954 -0.582524 2 6 0 -1.039441 -1.025080 -0.697585 3 6 0 -1.126759 -2.330949 0.092169 4 6 0 0.203023 -2.487022 0.183249 5 1 0 1.012079 -1.364380 -1.569129 6 1 0 -1.394222 -1.102255 -1.749082 7 1 0 0.878289 -3.194509 0.602644 8 1 0 -2.000422 -2.847451 0.416466 9 6 0 1.285537 -0.175868 0.214512 10 6 0 -1.691469 0.167572 -0.050811 11 8 0 1.073316 0.292671 1.304498 12 8 0 -2.546972 0.198364 0.796482 13 8 0 2.398646 0.166306 -0.525128 14 8 0 -1.210762 1.308286 -0.658022 15 6 0 3.292608 1.154686 0.052901 16 6 0 -1.682131 2.576249 -0.124942 17 1 0 2.822088 2.139554 -0.023873 18 1 0 3.508662 0.907136 1.097739 19 1 0 4.182293 1.075297 -0.580309 20 1 0 -1.205441 2.743330 0.847061 21 1 0 -1.342704 3.293953 -0.878326 22 1 0 -2.772666 2.564514 -0.027655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2095807 0.8233952 0.5656294 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5205501778 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000099 -0.000464 -0.003942 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207249337812 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9948 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 -0.000051050 0.000035710 0.000278526 2 6 0.000017143 0.000008290 -0.000227296 3 6 -0.000013198 0.000018269 0.000052093 4 6 -0.000054243 0.000021833 -0.000089028 5 1 0.000030974 -0.000037299 -0.000087282 6 1 0.000023241 0.000050680 0.000073170 7 1 0.000002553 0.000005052 0.000006661 8 1 0.000009889 -0.000008432 0.000003267 9 6 0.000061335 0.000012392 -0.000021776 10 6 0.000054719 -0.000141701 0.000104493 11 8 -0.000021177 -0.000006881 -0.000043017 12 8 -0.000005520 0.000024133 -0.000021413 13 8 -0.000032041 -0.000032235 -0.000001177 14 8 -0.000039788 0.000078164 -0.000011101 15 6 -0.000000577 0.000003987 0.000007940 16 6 0.000042499 -0.000020722 -0.000031713 17 1 0.000004529 -0.000002472 0.000002157 18 1 -0.000005089 -0.000002073 -0.000006119 19 1 0.000002991 -0.000001202 -0.000005997 20 1 -0.000000299 -0.000002992 -0.000000585 21 1 -0.000009537 -0.000005447 -0.000000795 22 1 -0.000017354 0.000002948 0.000018992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278526 RMS 0.000058087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087587 RMS 0.000023707 Search for a local minimum. Step number 9 out of a maximum of 117 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 2 3 4 5 6 7 8 9 DE= -2.86D-06 DEPred=-2.47D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.1195D+00 1.1897D-01 Trust test= 1.16D+00 RLast= 3.97D-02 DXMaxT set to 6.66D-01 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00074 0.00303 0.00947 0.00993 0.01094 Eigenvalues --- 0.01130 0.01823 0.01933 0.02009 0.03463 Eigenvalues --- 0.03699 0.03860 0.03935 0.05017 0.06504 Eigenvalues --- 0.07147 0.07721 0.09709 0.10271 0.10291 Eigenvalues --- 0.10848 0.10912 0.10923 0.15881 0.15990 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16020 Eigenvalues --- 0.16068 0.19975 0.23089 0.24791 0.24869 Eigenvalues --- 0.24997 0.25015 0.25060 0.26513 0.26888 Eigenvalues --- 0.29678 0.31967 0.32356 0.33096 0.34067 Eigenvalues --- 0.34218 0.34233 0.34262 0.34283 0.34338 Eigenvalues --- 0.34613 0.37835 0.37888 0.37961 0.38461 Eigenvalues --- 0.48922 0.49674 0.51624 1.02073 1.02683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74686296D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33460 -0.47043 0.07712 0.03628 0.02243 Iteration 1 RMS(Cart)= 0.00564867 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98335 -0.00002 0.00025 -0.00030 -0.00005 2.98330 R2 2.89005 -0.00005 0.00000 -0.00023 -0.00023 2.88982 R3 2.10150 0.00009 -0.00011 0.00016 0.00005 2.10155 R4 2.84627 -0.00006 0.00016 -0.00031 -0.00015 2.84612 R5 2.88864 -0.00001 0.00000 -0.00010 -0.00010 2.88854 R6 2.10216 -0.00008 0.00008 -0.00020 -0.00012 2.10205 R7 2.84457 -0.00002 0.00000 -0.00021 -0.00021 2.84436 R8 2.53602 -0.00003 0.00004 -0.00014 -0.00009 2.53593 R9 2.01345 0.00000 0.00002 -0.00002 0.00001 2.01346 R10 2.01095 0.00000 0.00000 -0.00001 -0.00001 2.01094 R11 2.27760 -0.00003 -0.00001 -0.00004 -0.00005 2.27755 R12 2.60698 -0.00004 -0.00003 -0.00005 -0.00008 2.60689 R13 2.27611 -0.00002 -0.00006 -0.00005 -0.00011 2.27600 R14 2.60550 0.00006 0.00023 0.00008 0.00031 2.60581 R15 2.74510 0.00000 0.00004 -0.00006 -0.00001 2.74509 R16 2.74765 -0.00003 -0.00010 -0.00002 -0.00012 2.74753 R17 2.06772 -0.00001 0.00000 -0.00002 -0.00002 2.06770 R18 2.06979 -0.00001 0.00000 -0.00002 -0.00001 2.06977 R19 2.06905 0.00001 0.00001 0.00000 0.00001 2.06906 R20 2.07004 0.00000 -0.00004 0.00002 -0.00002 2.07002 R21 2.06828 0.00000 0.00000 -0.00001 -0.00001 2.06827 R22 2.06911 0.00002 0.00002 0.00006 0.00007 2.06919 A1 1.49318 -0.00001 -0.00003 0.00005 0.00002 1.49320 A2 1.96679 -0.00002 0.00020 -0.00026 -0.00006 1.96673 A3 2.05117 0.00003 -0.00009 0.00021 0.00013 2.05130 A4 1.99826 -0.00001 -0.00016 -0.00028 -0.00043 1.99782 A5 1.99751 0.00003 0.00031 0.00021 0.00052 1.99803 A6 1.92549 -0.00001 -0.00018 0.00005 -0.00014 1.92535 A7 1.49342 0.00001 -0.00004 0.00000 -0.00004 1.49338 A8 1.95748 0.00000 -0.00030 0.00005 -0.00025 1.95723 A9 2.07967 0.00000 0.00018 -0.00019 -0.00001 2.07967 A10 1.99421 0.00002 0.00015 0.00030 0.00045 1.99465 A11 2.01543 -0.00005 -0.00026 -0.00034 -0.00060 2.01483 A12 1.89965 0.00002 0.00021 0.00016 0.00037 1.90002 A13 1.64869 -0.00002 0.00004 -0.00005 0.00000 1.64868 A14 2.23727 0.00003 0.00008 0.00010 0.00018 2.23745 A15 2.39716 0.00000 -0.00012 -0.00005 -0.00018 2.39699 A16 1.64786 0.00003 0.00003 0.00000 0.00003 1.64789 A17 2.24203 -0.00002 -0.00005 -0.00002 -0.00007 2.24196 A18 2.39329 -0.00001 0.00002 0.00002 0.00004 2.39333 A19 2.28465 0.00000 -0.00002 0.00009 0.00008 2.28473 A20 1.86799 -0.00004 -0.00001 -0.00018 -0.00019 1.86780 A21 2.13001 0.00004 0.00004 0.00010 0.00014 2.13014 A22 2.25257 0.00002 0.00037 0.00019 0.00056 2.25313 A23 1.89153 0.00001 -0.00024 -0.00017 -0.00040 1.89113 A24 2.13683 -0.00004 -0.00017 -0.00001 -0.00018 2.13665 A25 2.03977 0.00001 0.00006 -0.00003 0.00003 2.03979 A26 2.03420 -0.00001 -0.00006 0.00002 -0.00004 2.03416 A27 1.89638 0.00000 0.00006 -0.00004 0.00001 1.89640 A28 1.92538 -0.00001 -0.00003 -0.00002 -0.00004 1.92534 A29 1.79323 -0.00001 0.00000 -0.00005 -0.00005 1.79318 A30 1.93392 0.00000 0.00001 0.00000 0.00002 1.93393 A31 1.95423 0.00000 -0.00001 0.00004 0.00004 1.95426 A32 1.95521 0.00000 -0.00003 0.00005 0.00002 1.95523 A33 1.89364 -0.00001 -0.00002 -0.00014 -0.00017 1.89347 A34 1.79152 0.00001 0.00004 0.00010 0.00014 1.79166 A35 1.92423 0.00002 0.00006 0.00024 0.00030 1.92452 A36 1.95608 0.00000 0.00007 -0.00003 0.00004 1.95612 A37 1.93501 -0.00001 -0.00010 -0.00009 -0.00019 1.93482 A38 1.95743 -0.00001 -0.00004 -0.00005 -0.00009 1.95734 D1 0.00543 0.00002 -0.00029 0.00002 -0.00026 0.00517 D2 -1.99154 0.00000 -0.00040 -0.00031 -0.00071 -1.99224 D3 2.04384 -0.00003 -0.00057 -0.00041 -0.00098 2.04286 D4 2.00766 0.00000 -0.00045 -0.00029 -0.00074 2.00693 D5 0.01070 -0.00003 -0.00056 -0.00062 -0.00118 0.00952 D6 -2.23711 -0.00005 -0.00074 -0.00072 -0.00146 -2.23857 D7 -2.00719 -0.00001 -0.00060 -0.00028 -0.00088 -2.00807 D8 2.27902 -0.00003 -0.00072 -0.00061 -0.00132 2.27770 D9 0.03122 -0.00006 -0.00089 -0.00071 -0.00160 0.02962 D10 -0.00618 -0.00002 0.00033 -0.00003 0.00030 -0.00588 D11 3.13409 -0.00001 -0.00015 -0.00003 -0.00018 3.13391 D12 -1.97730 0.00001 0.00014 0.00027 0.00041 -1.97689 D13 1.16297 0.00002 -0.00033 0.00027 -0.00007 1.16290 D14 2.05822 0.00001 0.00026 0.00027 0.00053 2.05875 D15 -1.08469 0.00002 -0.00021 0.00026 0.00005 -1.08464 D16 0.82479 0.00000 -0.00114 -0.00506 -0.00620 0.81859 D17 -2.35225 0.00001 -0.00091 -0.00447 -0.00538 -2.35763 D18 -0.88735 -0.00002 -0.00123 -0.00536 -0.00659 -0.89394 D19 2.21880 0.00000 -0.00101 -0.00477 -0.00577 2.21302 D20 3.11216 -0.00002 -0.00111 -0.00520 -0.00631 3.10585 D21 -0.06487 0.00000 -0.00089 -0.00461 -0.00549 -0.07037 D22 -0.00619 -0.00002 0.00033 -0.00003 0.00030 -0.00589 D23 3.12533 0.00000 -0.00009 -0.00011 -0.00021 3.12513 D24 1.95435 -0.00002 -0.00001 0.00006 0.00005 1.95440 D25 -1.19732 0.00000 -0.00043 -0.00003 -0.00046 -1.19777 D26 -2.10561 -0.00002 0.00019 0.00025 0.00044 -2.10517 D27 1.02591 0.00000 -0.00023 0.00016 -0.00006 1.02584 D28 -2.11049 0.00001 0.00215 0.00302 0.00517 -2.10532 D29 1.10290 0.00003 0.00273 0.00291 0.00564 1.10854 D30 -0.37114 -0.00001 0.00204 0.00269 0.00473 -0.36641 D31 2.84225 0.00001 0.00262 0.00258 0.00520 2.84745 D32 1.89870 -0.00001 0.00221 0.00296 0.00518 1.90387 D33 -1.17110 0.00001 0.00279 0.00285 0.00564 -1.16546 D34 0.00639 0.00002 -0.00034 0.00003 -0.00031 0.00608 D35 -3.13369 0.00001 0.00021 0.00003 0.00024 -3.13344 D36 -3.12352 0.00000 0.00014 0.00013 0.00027 -3.12325 D37 0.01959 -0.00001 0.00069 0.00014 0.00082 0.02042 D38 -3.14141 0.00000 0.00066 0.00008 0.00075 -3.14066 D39 -0.03142 0.00001 0.00086 0.00061 0.00147 -0.02995 D40 -3.09443 0.00001 -0.00083 0.00108 0.00025 -3.09418 D41 0.11320 0.00002 -0.00032 0.00096 0.00064 0.11385 D42 -1.29437 0.00000 -0.00008 -0.00008 -0.00016 -1.29453 D43 0.82885 0.00000 -0.00004 -0.00011 -0.00016 0.82869 D44 2.91602 0.00000 -0.00010 -0.00009 -0.00018 2.91584 D45 1.26587 0.00001 0.00127 0.00233 0.00360 1.26947 D46 -2.94448 0.00001 0.00136 0.00228 0.00364 -2.94084 D47 -0.85621 0.00002 0.00137 0.00239 0.00375 -0.85246 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.025561 0.001800 NO RMS Displacement 0.005650 0.001200 NO Predicted change in Energy=-4.978401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977367 -0.771053 -0.648009 2 6 0 -0.504944 -1.300225 -0.770527 3 6 0 0.004037 -2.542508 -0.039683 4 6 0 1.265969 -2.096575 0.057850 5 1 0 1.475219 -0.657358 -1.635921 6 1 0 -0.799800 -1.480175 -1.827889 7 1 0 2.189308 -2.448899 0.452459 8 1 0 -0.546524 -3.406380 0.253308 9 6 0 1.212295 0.451475 0.199684 10 6 0 -1.610928 -0.550232 -0.077813 11 8 0 0.821252 0.732841 1.304441 12 8 0 -2.379319 -0.937466 0.764931 13 8 0 2.056391 1.279417 -0.510988 14 8 0 -1.696736 0.708547 -0.634214 15 6 0 2.427807 2.534890 0.118292 16 6 0 -2.675779 1.611470 -0.051018 17 1 0 1.571434 3.214617 0.075578 18 1 0 2.737316 2.363706 1.154888 19 1 0 3.257662 2.881751 -0.506077 20 1 0 -2.307989 1.937228 0.928028 21 1 0 -2.704771 2.432913 -0.773705 22 1 0 -3.644796 1.110452 0.043523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578696 0.000000 3 C 2.110801 1.528549 0.000000 4 C 1.529227 2.111046 1.341954 0.000000 5 H 1.112094 2.254602 2.875089 2.232485 0.000000 6 H 2.247953 1.112356 2.229884 2.864151 2.426847 7 H 2.344141 3.173980 2.241958 1.064145 2.842688 8 H 3.174833 2.342191 1.065475 2.244755 3.900481 9 C 1.506104 2.637929 3.237455 2.552559 2.160575 10 C 2.659540 1.505172 2.564904 3.268963 3.458826 11 O 2.469440 3.193376 3.633514 3.123677 3.317538 12 O 3.645741 2.450001 2.983948 3.889938 4.549726 13 O 2.321098 3.644496 4.363644 3.513640 2.313943 14 O 3.056180 2.339682 3.716915 4.138270 3.595888 15 C 3.690563 4.909087 5.628463 4.775353 3.764989 16 C 4.402078 3.702456 4.943387 5.412839 4.989016 17 H 4.094150 5.040936 5.967789 5.319998 4.234463 18 H 4.021762 5.257743 5.741842 4.823117 4.302131 19 H 4.308464 5.631701 6.342411 5.391529 4.120551 20 H 4.540071 4.076415 5.133222 5.459117 5.255318 21 H 4.882555 4.333078 5.712377 6.080668 5.269299 22 H 5.038122 4.041375 5.163819 5.865223 5.670999 6 7 8 9 10 6 H 0.000000 7 H 3.882419 0.000000 8 H 2.847068 2.905376 0.000000 9 C 3.448311 3.070932 4.240208 0.000000 10 C 2.141376 4.281112 3.065971 3.008489 0.000000 11 O 4.163742 3.566640 4.484289 1.205226 3.077727 12 O 3.084174 4.822284 3.117118 3.892088 1.204405 13 O 4.184185 3.853081 5.414426 1.379507 4.121223 14 O 2.649501 5.123638 4.363864 3.037093 1.378938 15 C 5.506888 5.000671 6.645568 2.413445 5.086041 16 C 4.029248 6.356820 5.459410 4.065163 2.409892 17 H 5.593479 5.709573 6.953771 2.789146 4.932042 18 H 6.015278 4.894373 6.700025 2.625782 5.377528 19 H 6.102178 5.520507 7.388443 3.253900 5.972025 20 H 4.642021 6.299997 5.666759 3.889774 2.772196 21 H 4.478000 7.020512 6.309527 4.496331 3.252678 22 H 4.278731 6.846385 5.481338 4.904076 2.628538 11 12 13 14 15 11 O 0.000000 12 O 3.650295 0.000000 13 O 2.262763 5.120357 0.000000 14 O 3.177930 2.265587 3.798294 0.000000 15 C 2.689860 5.965221 1.452638 4.573145 0.000000 16 C 3.852075 2.692719 4.766053 1.453930 5.189216 17 H 2.869161 5.772647 2.079481 4.179130 1.094179 18 H 2.520592 6.101619 2.101067 5.059768 1.095276 19 H 3.719124 6.926574 2.002636 5.411589 1.094901 20 H 3.374076 2.880201 4.642337 2.079396 4.841553 21 H 4.431905 3.719244 4.905939 2.002257 5.210510 22 H 4.655974 2.513132 5.730581 2.101379 6.237878 16 17 18 19 20 16 C 0.000000 17 H 4.541467 0.000000 18 H 5.596576 1.802287 0.000000 19 H 6.084933 1.814521 1.816022 0.000000 20 H 1.095407 4.172327 5.068377 5.824538 0.000000 21 H 1.094480 4.429252 5.774130 5.985289 1.816324 22 H 1.094966 5.624731 6.598267 7.147271 1.803597 21 22 21 H 0.000000 22 H 1.816703 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.529250 -1.199999 -0.582515 2 6 0 -1.035825 -1.027772 -0.697232 3 6 0 -1.118194 -2.334130 0.092139 4 6 0 0.212121 -2.485141 0.183236 5 1 0 1.016584 -1.360121 -1.569236 6 1 0 -1.390185 -1.105521 -1.748764 7 1 0 0.890093 -3.190221 0.602309 8 1 0 -1.989784 -2.853966 0.416697 9 6 0 1.286469 -0.169885 0.213622 10 6 0 -1.692111 0.161739 -0.049239 11 8 0 1.070022 0.302682 1.301005 12 8 0 -2.544162 0.189220 0.801552 13 8 0 2.401712 0.170369 -0.523602 14 8 0 -1.220780 1.304301 -0.660685 15 6 0 3.293834 1.160462 0.054319 16 6 0 -1.696870 2.570357 -0.127436 17 1 0 2.823520 2.145074 -0.026749 18 1 0 3.506647 0.915910 1.100519 19 1 0 4.185463 1.079240 -0.575926 20 1 0 -1.213634 2.743384 0.840274 21 1 0 -1.368588 3.288410 -0.885406 22 1 0 -2.786509 2.551450 -0.021229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2105843 0.8220734 0.5652394 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4840882164 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000326 -0.000091 -0.001696 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207250146792 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9948 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 -0.000054241 0.000075487 0.000218599 2 6 0.000037672 -0.000039319 -0.000223996 3 6 -0.000045634 -0.000054901 0.000076830 4 6 0.000041820 -0.000005953 -0.000055542 5 1 0.000029386 -0.000028947 -0.000104089 6 1 -0.000001879 0.000028961 0.000059460 7 1 0.000006136 0.000002397 0.000020118 8 1 0.000001815 -0.000011566 -0.000012521 9 6 0.000015633 -0.000000983 -0.000026832 10 6 0.000002009 0.000038826 0.000018113 11 8 -0.000000274 0.000003842 -0.000001648 12 8 -0.000026405 -0.000022662 0.000027320 13 8 0.000004932 -0.000013239 0.000000218 14 8 -0.000025449 0.000020300 0.000016571 15 6 0.000002353 0.000007052 0.000003315 16 6 0.000012972 -0.000002066 -0.000025228 17 1 0.000000501 0.000003174 0.000003043 18 1 -0.000003148 0.000003117 -0.000002356 19 1 0.000002857 0.000003931 -0.000003257 20 1 0.000011229 -0.000001560 0.000001361 21 1 -0.000005007 -0.000004570 0.000001007 22 1 -0.000007279 -0.000001321 0.000009513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223996 RMS 0.000047781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102662 RMS 0.000019357 Search for a local minimum. Step number 10 out of a maximum of 117 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 2 3 4 5 6 7 8 9 10 DE= -8.09D-07 DEPred=-4.98D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 2.10D-02 DXMaxT set to 6.66D-01 ITU= 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00061 0.00258 0.00858 0.00958 0.00993 Eigenvalues --- 0.01128 0.01861 0.01912 0.02108 0.03458 Eigenvalues --- 0.03734 0.03867 0.03942 0.04450 0.06448 Eigenvalues --- 0.07145 0.07720 0.09946 0.10276 0.10285 Eigenvalues --- 0.10775 0.10914 0.10945 0.15848 0.15997 Eigenvalues --- 0.15999 0.16002 0.16005 0.16014 0.16033 Eigenvalues --- 0.16094 0.19701 0.23613 0.24801 0.24873 Eigenvalues --- 0.24976 0.25007 0.25144 0.26570 0.26958 Eigenvalues --- 0.30203 0.32117 0.32363 0.33352 0.34214 Eigenvalues --- 0.34228 0.34247 0.34256 0.34270 0.34328 Eigenvalues --- 0.35572 0.37840 0.37865 0.37996 0.38619 Eigenvalues --- 0.48899 0.49718 0.52922 1.02314 1.03396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.09636453D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73648 -0.59188 -0.40790 0.25506 0.00824 Iteration 1 RMS(Cart)= 0.00532433 RMS(Int)= 0.00001566 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98330 0.00002 0.00009 -0.00003 0.00006 2.98336 R2 2.88982 0.00002 -0.00018 0.00015 -0.00003 2.88979 R3 2.10155 0.00010 0.00021 0.00017 0.00037 2.10193 R4 2.84612 -0.00001 -0.00006 -0.00003 -0.00009 2.84603 R5 2.88854 0.00005 0.00002 0.00020 0.00021 2.88875 R6 2.10205 -0.00006 -0.00018 -0.00006 -0.00024 2.10180 R7 2.84436 0.00006 -0.00005 0.00019 0.00014 2.84450 R8 2.53593 0.00004 -0.00002 0.00008 0.00006 2.53599 R9 2.01346 0.00000 0.00002 -0.00001 0.00001 2.01347 R10 2.01094 0.00001 0.00000 0.00004 0.00004 2.01098 R11 2.27755 0.00000 -0.00004 0.00001 -0.00003 2.27752 R12 2.60689 0.00001 -0.00005 0.00004 -0.00001 2.60688 R13 2.27600 0.00004 -0.00005 0.00003 -0.00003 2.27597 R14 2.60581 0.00001 0.00023 -0.00001 0.00021 2.60603 R15 2.74509 0.00002 0.00003 0.00001 0.00004 2.74513 R16 2.74753 -0.00002 -0.00014 0.00003 -0.00011 2.74742 R17 2.06770 0.00000 -0.00001 0.00001 0.00000 2.06769 R18 2.06977 0.00000 -0.00002 0.00000 -0.00002 2.06976 R19 2.06906 0.00001 0.00002 0.00000 0.00002 2.06908 R20 2.07002 0.00000 -0.00001 0.00002 0.00001 2.07003 R21 2.06827 0.00000 -0.00002 0.00000 -0.00002 2.06825 R22 2.06919 0.00001 0.00005 0.00003 0.00008 2.06926 A1 1.49320 0.00000 0.00001 0.00004 0.00005 1.49325 A2 1.96673 -0.00003 -0.00020 -0.00028 -0.00047 1.96626 A3 2.05130 0.00003 0.00036 0.00013 0.00049 2.05179 A4 1.99782 -0.00001 -0.00052 -0.00016 -0.00068 1.99715 A5 1.99803 0.00001 0.00040 0.00029 0.00069 1.99872 A6 1.92535 0.00000 -0.00006 -0.00002 -0.00008 1.92527 A7 1.49338 0.00001 -0.00005 0.00001 -0.00004 1.49334 A8 1.95723 0.00001 -0.00007 0.00015 0.00009 1.95731 A9 2.07967 -0.00001 0.00014 -0.00040 -0.00026 2.07941 A10 1.99465 0.00001 0.00036 0.00022 0.00059 1.99524 A11 2.01483 -0.00002 -0.00063 -0.00010 -0.00073 2.01410 A12 1.90002 0.00000 0.00020 0.00010 0.00030 1.90032 A13 1.64868 -0.00002 -0.00002 -0.00003 -0.00005 1.64864 A14 2.23745 0.00001 0.00014 0.00000 0.00014 2.23759 A15 2.39699 0.00001 -0.00012 0.00003 -0.00009 2.39689 A16 1.64789 0.00001 0.00006 -0.00002 0.00004 1.64793 A17 2.24196 -0.00001 -0.00008 0.00004 -0.00004 2.24192 A18 2.39333 -0.00001 0.00001 -0.00002 0.00000 2.39333 A19 2.28473 0.00001 0.00010 0.00000 0.00011 2.28483 A20 1.86780 -0.00001 -0.00019 0.00006 -0.00013 1.86768 A21 2.13014 0.00000 0.00011 -0.00008 0.00003 2.13018 A22 2.25313 -0.00002 0.00030 -0.00002 0.00029 2.25342 A23 1.89113 0.00003 -0.00018 -0.00003 -0.00020 1.89093 A24 2.13665 0.00000 -0.00016 0.00005 -0.00010 2.13654 A25 2.03979 0.00001 0.00008 0.00001 0.00009 2.03988 A26 2.03416 0.00001 -0.00006 0.00010 0.00004 2.03420 A27 1.89640 0.00000 0.00005 -0.00002 0.00003 1.89642 A28 1.92534 0.00000 -0.00003 0.00002 0.00000 1.92534 A29 1.79318 0.00000 -0.00001 0.00000 -0.00001 1.79317 A30 1.93393 -0.00001 -0.00002 0.00000 -0.00003 1.93391 A31 1.95426 0.00000 0.00001 -0.00001 0.00000 1.95427 A32 1.95523 0.00000 0.00000 0.00001 0.00001 1.95524 A33 1.89347 -0.00002 -0.00016 -0.00014 -0.00031 1.89316 A34 1.79166 0.00001 0.00007 0.00010 0.00018 1.79184 A35 1.92452 0.00001 0.00019 0.00012 0.00031 1.92483 A36 1.95612 0.00000 0.00005 -0.00002 0.00004 1.95615 A37 1.93482 0.00000 -0.00011 -0.00002 -0.00013 1.93469 A38 1.95734 0.00000 -0.00002 -0.00004 -0.00006 1.95728 D1 0.00517 0.00002 -0.00019 -0.00019 -0.00038 0.00479 D2 -1.99224 0.00000 -0.00056 -0.00045 -0.00101 -1.99325 D3 2.04286 -0.00001 -0.00092 -0.00038 -0.00130 2.04156 D4 2.00693 0.00000 -0.00077 -0.00038 -0.00115 2.00578 D5 0.00952 -0.00002 -0.00114 -0.00063 -0.00178 0.00774 D6 -2.23857 -0.00003 -0.00151 -0.00056 -0.00207 -2.24063 D7 -2.00807 0.00000 -0.00070 -0.00056 -0.00127 -2.00934 D8 2.27770 -0.00002 -0.00107 -0.00082 -0.00190 2.27580 D9 0.02962 -0.00003 -0.00144 -0.00075 -0.00219 0.02743 D10 -0.00588 -0.00002 0.00021 0.00022 0.00043 -0.00545 D11 3.13391 -0.00001 -0.00010 0.00029 0.00020 3.13411 D12 -1.97689 0.00001 0.00048 0.00052 0.00100 -1.97589 D13 1.16290 0.00002 0.00017 0.00059 0.00077 1.16367 D14 2.05875 0.00002 0.00068 0.00043 0.00111 2.05986 D15 -1.08464 0.00002 0.00037 0.00050 0.00087 -1.08377 D16 0.81859 0.00001 -0.00538 0.00000 -0.00537 0.81321 D17 -2.35763 0.00001 -0.00443 -0.00047 -0.00489 -2.36253 D18 -0.89394 -0.00001 -0.00582 -0.00028 -0.00610 -0.90005 D19 2.21302 -0.00001 -0.00487 -0.00075 -0.00562 2.20740 D20 3.10585 0.00000 -0.00538 -0.00030 -0.00568 3.10017 D21 -0.07037 0.00000 -0.00443 -0.00077 -0.00520 -0.07557 D22 -0.00589 -0.00002 0.00021 0.00022 0.00043 -0.00545 D23 3.12513 0.00000 -0.00005 0.00024 0.00019 3.12532 D24 1.95440 0.00000 0.00015 0.00042 0.00057 1.95497 D25 -1.19777 0.00002 -0.00011 0.00044 0.00033 -1.19745 D26 -2.10517 0.00000 0.00020 0.00068 0.00088 -2.10429 D27 1.02584 0.00001 -0.00006 0.00070 0.00064 1.02648 D28 -2.10532 0.00001 0.00337 0.00165 0.00502 -2.10030 D29 1.10854 0.00001 0.00380 0.00154 0.00535 1.11389 D30 -0.36641 0.00000 0.00297 0.00138 0.00435 -0.36206 D31 2.84745 0.00000 0.00341 0.00127 0.00468 2.85212 D32 1.90387 0.00000 0.00313 0.00169 0.00482 1.90870 D33 -1.16546 0.00000 0.00357 0.00158 0.00515 -1.16031 D34 0.00608 0.00002 -0.00022 -0.00023 -0.00045 0.00563 D35 -3.13344 0.00001 0.00014 -0.00031 -0.00017 -3.13362 D36 -3.12325 0.00000 0.00008 -0.00025 -0.00017 -3.12342 D37 0.02042 -0.00001 0.00044 -0.00034 0.00010 0.02052 D38 -3.14066 -0.00001 0.00038 -0.00008 0.00030 -3.14036 D39 -0.02995 0.00000 0.00123 -0.00050 0.00073 -0.02922 D40 -3.09418 0.00001 0.00077 0.00036 0.00112 -3.09305 D41 0.11385 0.00002 0.00115 0.00026 0.00140 0.11525 D42 -1.29453 0.00000 -0.00013 0.00007 -0.00005 -1.29458 D43 0.82869 0.00000 -0.00014 0.00007 -0.00007 0.82862 D44 2.91584 0.00000 -0.00015 0.00009 -0.00006 2.91578 D45 1.26947 0.00001 0.00258 0.00157 0.00415 1.27362 D46 -2.94084 0.00001 0.00260 0.00154 0.00414 -2.93670 D47 -0.85246 0.00001 0.00271 0.00161 0.00431 -0.84815 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.024373 0.001800 NO RMS Displacement 0.005325 0.001200 NO Predicted change in Energy=-3.715139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976784 -0.769271 -0.648067 2 6 0 -0.505312 -1.299007 -0.771130 3 6 0 0.004218 -2.541654 -0.041049 4 6 0 1.265818 -2.094887 0.057400 5 1 0 1.474743 -0.655920 -1.636187 6 1 0 -0.800236 -1.477738 -1.828543 7 1 0 2.189229 -2.446836 0.452233 8 1 0 -0.545817 -3.406121 0.251207 9 6 0 1.211564 0.453675 0.198979 10 6 0 -1.611333 -0.550365 -0.076856 11 8 0 0.816367 0.737898 1.301507 12 8 0 -2.376457 -0.937462 0.768897 13 8 0 2.060985 1.278181 -0.509331 14 8 0 -1.702079 0.706876 -0.636224 15 6 0 2.433759 2.533356 0.119790 16 6 0 -2.680710 1.609204 -0.051564 17 1 0 1.579681 3.215677 0.072775 18 1 0 2.738576 2.362594 1.157836 19 1 0 3.267178 2.876824 -0.501718 20 1 0 -2.307524 1.941481 0.923245 21 1 0 -2.717669 2.426680 -0.778362 22 1 0 -3.647293 1.105249 0.052301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578725 0.000000 3 C 2.110853 1.528663 0.000000 4 C 1.529210 2.111110 1.341986 0.000000 5 H 1.112291 2.254441 2.874527 2.232155 0.000000 6 H 2.247943 1.112227 2.230291 2.864652 2.426503 7 H 2.344122 3.174063 2.242006 1.064166 2.842423 8 H 3.174899 2.342379 1.065483 2.244752 3.899811 9 C 1.506056 2.638308 3.238410 2.553069 2.160625 10 C 2.659427 1.505246 2.564473 3.268267 3.459266 11 O 2.469440 3.192435 3.635589 3.126417 3.317565 12 O 3.644215 2.450221 2.982794 3.887419 4.549224 13 O 2.320947 3.646411 4.363567 3.511561 2.313921 14 O 3.058669 2.339662 3.717342 4.139976 3.598519 15 C 3.690491 4.911098 5.628878 4.773742 3.764924 16 C 4.403432 3.702407 4.943538 5.413616 4.990952 17 H 4.094253 5.043981 5.970084 5.319853 4.233300 18 H 4.021663 5.258426 5.741576 4.821734 4.302937 19 H 4.308286 5.633989 6.341848 5.388504 4.120695 20 H 4.539149 4.076719 5.135417 5.459920 5.253830 21 H 4.886723 4.333050 5.712850 6.083686 5.273956 22 H 5.038495 4.041105 5.161604 5.863408 5.673444 6 7 8 9 10 6 H 0.000000 7 H 3.883039 0.000000 8 H 2.847586 2.905359 0.000000 9 C 3.447976 3.071308 4.241361 0.000000 10 C 2.141566 4.280282 3.065664 3.008808 0.000000 11 O 4.161690 3.570512 4.486822 1.205210 3.074611 12 O 3.085946 4.819126 3.116653 3.890239 1.204391 13 O 4.185928 3.849260 5.414473 1.379503 4.125110 14 O 2.647165 5.125711 4.363625 3.041544 1.379051 15 C 5.508503 4.997262 6.646241 2.413525 5.090262 16 C 4.027784 6.357796 5.459205 4.067900 2.409967 17 H 5.595280 5.707854 6.956852 2.789282 4.938423 18 H 6.015796 4.891859 6.699798 2.625861 5.378801 19 H 6.104632 5.514831 7.387911 3.253948 5.977123 20 H 4.640616 6.300791 5.670282 3.888715 2.773838 21 H 4.474809 7.024470 6.308607 4.504089 3.252520 22 H 4.279618 6.844140 5.478246 4.904544 2.627332 11 12 13 14 15 11 O 0.000000 12 O 3.644808 0.000000 13 O 2.262766 5.121897 0.000000 14 O 3.177788 2.265612 3.808299 0.000000 15 C 2.689996 5.967084 1.452659 4.583966 0.000000 16 C 3.849612 2.692811 4.775227 1.453871 5.200116 17 H 2.869114 5.777904 2.079517 4.191266 1.094176 18 H 2.520946 6.099607 2.101078 5.067492 1.095268 19 H 3.719288 6.929203 2.002653 5.424047 1.094912 20 H 3.369033 2.883901 4.645009 2.079124 4.845164 21 H 4.434777 3.718587 4.922089 2.002337 5.230226 22 H 4.649701 2.510219 5.738447 2.101577 6.246858 16 17 18 19 20 16 C 0.000000 17 H 4.554903 0.000000 18 H 5.603472 1.802261 0.000000 19 H 6.098104 1.814528 1.816032 0.000000 20 H 1.095413 4.178185 5.069072 5.829467 0.000000 21 H 1.094472 4.451310 5.789955 6.008124 1.816344 22 H 1.095008 5.636983 6.601700 7.159282 1.803554 21 22 21 H 0.000000 22 H 1.816695 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.532595 -1.197564 -0.582022 2 6 0 -1.032978 -1.030000 -0.697243 3 6 0 -1.111652 -2.336746 0.092082 4 6 0 0.219124 -2.483395 0.184045 5 1 0 1.020214 -1.357334 -1.568882 6 1 0 -1.386736 -1.108081 -1.748817 7 1 0 0.899142 -3.186213 0.603653 8 1 0 -1.981692 -2.859420 0.416266 9 6 0 1.287289 -0.164698 0.212856 10 6 0 -1.692853 0.157054 -0.048219 11 8 0 1.067206 0.312177 1.297607 12 8 0 -2.541889 0.181647 0.805648 13 8 0 2.404923 0.172687 -0.522054 14 8 0 -1.229606 1.301137 -0.663247 15 6 0 3.295652 1.164478 0.055155 16 6 0 -1.708753 2.565610 -0.129142 17 1 0 2.825990 2.148985 -0.030788 18 1 0 3.505135 0.923517 1.102850 19 1 0 4.189192 1.080709 -0.572061 20 1 0 -1.218233 2.743680 0.833984 21 1 0 -1.391284 3.283838 -0.891527 22 1 0 -2.797339 2.540700 -0.013383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2114991 0.8207751 0.5648137 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4392614860 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000349 -0.000080 -0.001332 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207250635384 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9948 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 -0.000043871 0.000054334 0.000103800 2 6 0.000046202 -0.000059720 -0.000084443 3 6 -0.000000861 -0.000001605 0.000043589 4 6 0.000007979 -0.000004840 -0.000040421 5 1 0.000008598 -0.000012129 -0.000041765 6 1 -0.000010622 0.000005008 0.000035219 7 1 -0.000004329 0.000005695 0.000017146 8 1 0.000000628 0.000000000 -0.000022780 9 6 -0.000012080 -0.000037006 -0.000031470 10 6 -0.000020916 0.000115790 -0.000043695 11 8 0.000008147 0.000006527 0.000014112 12 8 -0.000006192 -0.000033563 0.000026080 13 8 0.000019046 0.000005568 -0.000000215 14 8 0.000017509 -0.000044653 0.000032326 15 6 -0.000003426 -0.000003925 -0.000000341 16 6 -0.000017253 0.000006838 -0.000008869 17 1 -0.000002106 0.000002073 0.000000930 18 1 -0.000000984 0.000001400 -0.000000310 19 1 -0.000000657 0.000001014 -0.000000619 20 1 0.000014954 0.000000926 -0.000000119 21 1 -0.000001280 -0.000005379 0.000000806 22 1 0.000001514 -0.000002355 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115790 RMS 0.000030450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051913 RMS 0.000011925 Search for a local minimum. Step number 11 out of a maximum of 117 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 2 3 4 5 6 7 8 9 10 11 DE= -4.89D-07 DEPred=-3.72D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.03D-02 DXMaxT set to 6.66D-01 ITU= 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00059 0.00237 0.00709 0.00965 0.00994 Eigenvalues --- 0.01129 0.01898 0.01920 0.02074 0.03458 Eigenvalues --- 0.03786 0.03882 0.03965 0.04626 0.06441 Eigenvalues --- 0.07117 0.07718 0.09463 0.10274 0.10281 Eigenvalues --- 0.10873 0.10914 0.11013 0.15860 0.15997 Eigenvalues --- 0.16000 0.16001 0.16010 0.16016 0.16055 Eigenvalues --- 0.16134 0.19604 0.23306 0.24859 0.24881 Eigenvalues --- 0.25006 0.25051 0.25469 0.26770 0.27028 Eigenvalues --- 0.30272 0.31941 0.32282 0.32365 0.34185 Eigenvalues --- 0.34224 0.34238 0.34254 0.34272 0.34331 Eigenvalues --- 0.34696 0.37840 0.37870 0.37984 0.38640 Eigenvalues --- 0.49420 0.50294 0.52867 1.02397 1.02907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.37629846D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57031 -0.73744 0.01340 0.25696 -0.10323 Iteration 1 RMS(Cart)= 0.00159222 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000252 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 2.98336 -0.00001 -0.00009 0.00002 -0.00007 2.98329 R2 2.88979 0.00000 0.00001 -0.00007 -0.00006 2.88973 R3 2.10193 0.00004 0.00022 0.00001 0.00024 2.10216 R4 2.84603 -0.00003 -0.00011 -0.00006 -0.00017 2.84586 R5 2.88875 0.00000 0.00014 -0.00011 0.00003 2.88878 R6 2.10180 -0.00003 -0.00015 -0.00005 -0.00019 2.10161 R7 2.84450 0.00003 0.00009 0.00004 0.00013 2.84463 R8 2.53599 0.00000 0.00002 -0.00004 -0.00001 2.53597 R9 2.01347 -0.00001 0.00000 -0.00003 -0.00003 2.01344 R10 2.01098 0.00000 0.00003 -0.00002 0.00001 2.01099 R11 2.27752 0.00001 -0.00001 0.00002 0.00001 2.27752 R12 2.60688 0.00001 0.00001 0.00002 0.00002 2.60691 R13 2.27597 0.00003 0.00003 0.00000 0.00003 2.27599 R14 2.60603 -0.00005 -0.00001 -0.00009 -0.00010 2.60593 R15 2.74513 0.00000 0.00000 0.00000 -0.00001 2.74512 R16 2.74742 0.00000 0.00000 -0.00004 -0.00003 2.74739 R17 2.06769 0.00000 0.00000 0.00001 0.00001 2.06770 R18 2.06976 0.00000 -0.00001 0.00000 -0.00001 2.06975 R19 2.06908 0.00000 0.00000 0.00000 0.00000 2.06909 R20 2.07003 0.00001 0.00002 0.00000 0.00002 2.07005 R21 2.06825 0.00000 0.00000 -0.00002 -0.00002 2.06823 R22 2.06926 0.00000 0.00003 -0.00001 0.00002 2.06929 A1 1.49325 0.00000 0.00004 -0.00003 0.00002 1.49326 A2 1.96626 -0.00001 -0.00033 0.00000 -0.00032 1.96593 A3 2.05179 0.00001 0.00024 0.00012 0.00036 2.05215 A4 1.99715 -0.00001 -0.00027 -0.00008 -0.00035 1.99680 A5 1.99872 0.00000 0.00028 -0.00002 0.00026 1.99897 A6 1.92527 0.00000 0.00002 0.00000 0.00002 1.92529 A7 1.49334 0.00001 0.00000 0.00000 0.00000 1.49334 A8 1.95731 0.00001 0.00017 0.00014 0.00031 1.95763 A9 2.07941 -0.00002 -0.00023 -0.00014 -0.00037 2.07904 A10 1.99524 0.00000 0.00026 -0.00002 0.00024 1.99548 A11 2.01410 0.00000 -0.00028 0.00001 -0.00027 2.01384 A12 1.90032 0.00000 0.00007 0.00001 0.00008 1.90040 A13 1.64864 -0.00001 -0.00004 0.00001 -0.00003 1.64860 A14 2.23759 -0.00001 0.00002 -0.00005 -0.00003 2.23756 A15 2.39689 0.00001 0.00002 0.00004 0.00006 2.39696 A16 1.64793 0.00000 0.00000 0.00001 0.00002 1.64795 A17 2.24192 0.00000 0.00001 -0.00001 0.00000 2.24193 A18 2.39333 0.00000 -0.00001 -0.00001 -0.00002 2.39330 A19 2.28483 0.00001 0.00003 0.00003 0.00006 2.28489 A20 1.86768 0.00001 -0.00003 0.00002 -0.00001 1.86767 A21 2.13018 -0.00001 0.00000 -0.00005 -0.00005 2.13012 A22 2.25342 -0.00003 -0.00008 -0.00002 -0.00010 2.25332 A23 1.89093 0.00001 0.00005 -0.00007 -0.00002 1.89091 A24 2.13654 0.00003 0.00002 0.00010 0.00011 2.13666 A25 2.03988 -0.00001 0.00001 -0.00005 -0.00003 2.03985 A26 2.03420 0.00001 0.00006 -0.00003 0.00003 2.03423 A27 1.89642 0.00000 -0.00001 0.00001 0.00001 1.89643 A28 1.92534 0.00000 0.00001 0.00000 0.00001 1.92534 A29 1.79317 0.00000 -0.00001 0.00000 0.00000 1.79317 A30 1.93391 0.00000 -0.00001 0.00000 -0.00001 1.93389 A31 1.95427 0.00000 0.00000 -0.00001 -0.00001 1.95426 A32 1.95524 0.00000 0.00002 -0.00001 0.00001 1.95526 A33 1.89316 -0.00002 -0.00012 -0.00012 -0.00024 1.89292 A34 1.79184 0.00000 0.00006 -0.00001 0.00005 1.79189 A35 1.92483 0.00000 0.00011 0.00000 0.00011 1.92494 A36 1.95615 0.00000 -0.00001 0.00004 0.00003 1.95618 A37 1.93469 0.00001 -0.00002 0.00006 0.00004 1.93473 A38 1.95728 0.00000 -0.00001 0.00002 0.00001 1.95729 D1 0.00479 0.00001 -0.00017 -0.00003 -0.00020 0.00458 D2 -1.99325 0.00000 -0.00047 -0.00002 -0.00049 -1.99374 D3 2.04156 0.00001 -0.00054 -0.00004 -0.00058 2.04098 D4 2.00578 0.00000 -0.00048 -0.00013 -0.00061 2.00517 D5 0.00774 -0.00001 -0.00078 -0.00012 -0.00090 0.00684 D6 -2.24063 0.00000 -0.00085 -0.00014 -0.00099 -2.24162 D7 -2.00934 0.00000 -0.00055 -0.00001 -0.00056 -2.00990 D8 2.27580 0.00000 -0.00085 0.00000 -0.00085 2.27495 D9 0.02743 0.00000 -0.00092 -0.00002 -0.00094 0.02649 D10 -0.00545 -0.00001 0.00020 0.00003 0.00023 -0.00522 D11 3.13411 0.00000 0.00026 0.00013 0.00040 3.13450 D12 -1.97589 0.00001 0.00056 0.00005 0.00061 -1.97527 D13 1.16367 0.00001 0.00063 0.00015 0.00078 1.16445 D14 2.05986 0.00001 0.00053 0.00015 0.00068 2.06054 D15 -1.08377 0.00001 0.00059 0.00026 0.00085 -1.08292 D16 0.81321 0.00001 -0.00094 0.00005 -0.00088 0.81233 D17 -2.36253 0.00000 -0.00097 0.00005 -0.00091 -2.36344 D18 -0.90005 0.00000 -0.00129 0.00003 -0.00125 -0.90130 D19 2.20740 -0.00001 -0.00132 0.00003 -0.00128 2.20611 D20 3.10017 0.00000 -0.00117 0.00017 -0.00100 3.09917 D21 -0.07557 0.00000 -0.00120 0.00018 -0.00103 -0.07660 D22 -0.00545 -0.00001 0.00020 0.00003 0.00023 -0.00522 D23 3.12532 0.00000 0.00022 0.00022 0.00043 3.12575 D24 1.95497 0.00001 0.00041 0.00019 0.00060 1.95557 D25 -1.19745 0.00002 0.00043 0.00037 0.00080 -1.19664 D26 -2.10429 0.00001 0.00050 0.00019 0.00069 -2.10360 D27 1.02648 0.00002 0.00052 0.00037 0.00089 1.02738 D28 -2.10030 0.00001 0.00091 0.00076 0.00167 -2.09863 D29 1.11389 0.00000 0.00100 0.00060 0.00160 1.11549 D30 -0.36206 0.00000 0.00060 0.00069 0.00128 -0.36077 D31 2.85212 -0.00001 0.00069 0.00053 0.00122 2.85335 D32 1.90870 0.00000 0.00079 0.00067 0.00146 1.91016 D33 -1.16031 0.00000 0.00088 0.00052 0.00140 -1.15890 D34 0.00563 0.00001 -0.00020 -0.00003 -0.00024 0.00539 D35 -3.13362 0.00000 -0.00028 -0.00015 -0.00043 -3.13405 D36 -3.12342 0.00000 -0.00023 -0.00024 -0.00047 -3.12389 D37 0.02052 -0.00001 -0.00031 -0.00036 -0.00067 0.01985 D38 -3.14036 -0.00001 -0.00009 -0.00016 -0.00025 -3.14061 D39 -0.02922 -0.00001 -0.00011 -0.00016 -0.00027 -0.02949 D40 -3.09305 0.00001 0.00065 0.00009 0.00074 -3.09232 D41 0.11525 0.00001 0.00074 -0.00005 0.00069 0.11594 D42 -1.29458 0.00000 0.00003 0.00005 0.00008 -1.29450 D43 0.82862 0.00000 0.00002 0.00006 0.00007 0.82869 D44 2.91578 0.00000 0.00004 0.00005 0.00009 2.91587 D45 1.27362 0.00001 0.00117 0.00118 0.00235 1.27596 D46 -2.93670 0.00001 0.00114 0.00116 0.00230 -2.93440 D47 -0.84815 0.00001 0.00120 0.00118 0.00238 -0.84576 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007632 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-8.359664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976596 -0.768897 -0.647845 2 6 0 -0.505339 -1.298804 -0.771649 3 6 0 0.004094 -2.541617 -0.041752 4 6 0 1.265503 -2.094528 0.057576 5 1 0 1.474888 -0.655852 -1.635973 6 1 0 -0.800210 -1.477053 -1.829051 7 1 0 2.188720 -2.446253 0.453076 8 1 0 -0.545865 -3.406390 0.249683 9 6 0 1.211280 0.454155 0.198914 10 6 0 -1.611361 -0.550426 -0.076941 11 8 0 0.815117 0.739156 1.300898 12 8 0 -2.375540 -0.937618 0.769642 13 8 0 2.062069 1.277780 -0.508803 14 8 0 -1.703281 0.706394 -0.636933 15 6 0 2.434749 2.533083 0.120112 16 6 0 -2.681344 1.608797 -0.051483 17 1 0 1.581087 3.215834 0.071724 18 1 0 2.738226 2.362708 1.158610 19 1 0 3.269088 2.875791 -0.500586 20 1 0 -2.305571 1.943553 0.921496 21 1 0 -2.721388 2.424658 -0.779915 22 1 0 -3.647047 1.103963 0.056340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578690 0.000000 3 C 2.110840 1.528678 0.000000 4 C 1.529177 2.111084 1.341979 0.000000 5 H 1.112416 2.254271 2.874175 2.231980 0.000000 6 H 2.248060 1.112124 2.230390 2.864927 2.426462 7 H 2.344098 3.174043 2.241994 1.064171 2.842397 8 H 3.174872 2.342366 1.065468 2.244759 3.899307 9 C 1.505966 2.638491 3.238806 2.553175 2.160651 10 C 2.659170 1.505315 2.564327 3.267827 3.459281 11 O 2.469393 3.192544 3.636473 3.127054 3.317614 12 O 3.643427 2.450242 2.982253 3.886217 4.548865 13 O 2.320877 3.646842 4.363621 3.511091 2.313920 14 O 3.059141 2.339664 3.717384 4.140191 3.599243 15 C 3.690398 4.911488 5.629108 4.773451 3.764901 16 C 4.403363 3.702402 4.943441 5.413328 4.991343 17 H 4.094053 5.044443 5.970597 5.319750 4.232903 18 H 4.021638 5.258639 5.741842 4.821633 4.303188 19 H 4.308242 5.634449 6.341846 5.387946 4.120772 20 H 4.537933 4.076818 5.136063 5.459398 5.252563 21 H 4.887875 4.333025 5.712882 6.084385 5.275520 22 H 5.038011 4.040938 5.160495 5.862039 5.674071 6 7 8 9 10 6 H 0.000000 7 H 3.883447 0.000000 8 H 2.847484 2.905372 0.000000 9 C 3.447941 3.071214 4.241927 0.000000 10 C 2.141610 4.279684 3.065696 3.008750 0.000000 11 O 4.161424 3.571054 4.488082 1.205214 3.073964 12 O 3.086400 4.817538 3.116553 3.889478 1.204405 13 O 4.186263 3.848334 5.414616 1.379516 4.125885 14 O 2.646530 5.125912 4.363564 3.042520 1.378999 15 C 5.508665 4.996518 6.646667 2.413510 5.090959 16 C 4.027516 6.357322 5.459219 4.067974 2.409929 17 H 5.595240 5.707354 6.957690 2.789231 4.939488 18 H 6.015847 4.891406 6.700291 2.625863 5.378833 19 H 6.105019 5.513694 7.388001 3.253951 5.978061 20 H 4.640276 6.299878 5.671841 3.886987 2.774659 21 H 4.473808 7.025326 6.308256 4.506314 3.252301 22 H 4.280283 6.842340 5.477042 4.903664 2.626554 11 12 13 14 15 11 O 0.000000 12 O 3.643364 0.000000 13 O 2.262747 5.121991 0.000000 14 O 3.177828 2.265648 3.810611 0.000000 15 C 2.689914 5.967122 1.452656 4.586197 0.000000 16 C 3.848435 2.692952 4.776890 1.453854 5.201746 17 H 2.869061 5.778681 2.079522 4.193633 1.094180 18 H 2.520816 6.098693 2.101077 5.068957 1.095264 19 H 3.719210 6.929458 2.002648 5.426723 1.094913 20 H 3.366483 2.886018 4.643844 2.078946 4.843593 21 H 4.435940 3.718284 4.926489 2.002353 5.235223 22 H 4.646818 2.508701 5.739652 2.101646 6.247775 16 17 18 19 20 16 C 0.000000 17 H 4.556980 0.000000 18 H 5.603967 1.802253 0.000000 19 H 6.100377 1.814529 1.816039 0.000000 20 H 1.095425 4.176951 5.066734 5.828224 0.000000 21 H 1.094461 4.456741 5.793885 6.013929 1.816360 22 H 1.095019 5.638583 6.600844 7.161178 1.803598 21 22 21 H 0.000000 22 H 1.816701 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.532851 -1.197190 -0.581630 2 6 0 -1.032706 -1.030249 -0.697489 3 6 0 -1.111189 -2.337002 0.091875 4 6 0 0.219604 -2.482928 0.184621 5 1 0 1.020595 -1.357430 -1.568492 6 1 0 -1.386269 -1.108167 -1.749032 7 1 0 0.899740 -3.185212 0.604944 8 1 0 -1.981163 -2.860161 0.415404 9 6 0 1.287333 -0.163905 0.212732 10 6 0 -1.692906 0.156544 -0.048158 11 8 0 1.066694 0.314192 1.296837 12 8 0 -2.541067 0.180623 0.806614 13 8 0 2.405687 0.172247 -0.521672 14 8 0 -1.231207 1.300739 -0.664021 15 6 0 3.296209 1.164476 0.055097 16 6 0 -1.710043 2.565046 -0.129291 17 1 0 2.826870 2.149008 -0.032353 18 1 0 3.504794 0.924684 1.103236 19 1 0 4.190222 1.079756 -0.571321 20 1 0 -1.216096 2.744392 0.831858 21 1 0 -1.396290 3.283048 -0.893409 22 1 0 -2.798170 2.538912 -0.009442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2117048 0.8205732 0.5647673 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4358745047 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 -0.000029 -0.000126 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207250774920 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 0.9948 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 -0.000008021 0.000023835 0.000000311 2 6 0.000010973 -0.000029013 -0.000011708 3 6 -0.000004565 -0.000004205 0.000019635 4 6 0.000019761 -0.000015258 -0.000008202 5 1 -0.000001026 0.000000302 -0.000002492 6 1 -0.000006506 -0.000001731 0.000001867 7 1 -0.000002400 0.000002914 0.000009656 8 1 -0.000001118 -0.000001886 -0.000011437 9 6 -0.000009088 -0.000020793 -0.000007542 10 6 -0.000022956 0.000060505 -0.000027972 11 8 0.000002299 0.000006800 0.000011913 12 8 0.000001456 -0.000015423 0.000009018 13 8 0.000010526 0.000011019 -0.000003412 14 8 0.000030802 -0.000033885 0.000021896 15 6 -0.000000581 -0.000000852 -0.000001943 16 6 -0.000022892 0.000012594 -0.000001649 17 1 -0.000000716 0.000000774 0.000000240 18 1 0.000000986 0.000000759 0.000001478 19 1 -0.000000333 0.000001104 0.000000674 20 1 0.000008219 0.000002144 -0.000002226 21 1 -0.000003998 -0.000000583 -0.000000181 22 1 -0.000000822 0.000000879 0.000002076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060505 RMS 0.000013936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026022 RMS 0.000006448 Search for a local minimum. Step number 12 out of a maximum of 117 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 3 4 5 6 7 8 9 10 11 12 DE= -1.40D-07 DEPred=-8.36D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 6.98D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00063 0.00215 0.00556 0.00993 0.01045 Eigenvalues --- 0.01129 0.01790 0.01936 0.02012 0.03457 Eigenvalues --- 0.03675 0.03852 0.03937 0.04831 0.06520 Eigenvalues --- 0.07119 0.07726 0.08577 0.10272 0.10282 Eigenvalues --- 0.10880 0.10911 0.10940 0.15776 0.15901 Eigenvalues --- 0.15999 0.16002 0.16002 0.16017 0.16020 Eigenvalues --- 0.16082 0.19610 0.22691 0.24769 0.24884 Eigenvalues --- 0.25006 0.25095 0.25155 0.26757 0.26927 Eigenvalues --- 0.30335 0.31256 0.32363 0.32662 0.34200 Eigenvalues --- 0.34229 0.34236 0.34262 0.34286 0.34335 Eigenvalues --- 0.35145 0.37864 0.37964 0.38237 0.39028 Eigenvalues --- 0.48941 0.49854 0.53164 1.02181 1.02673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.06145272D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57567 -0.55773 -0.19638 0.20849 -0.03004 Iteration 1 RMS(Cart)= 0.00078272 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98329 0.00000 -0.00001 0.00000 -0.00001 2.98328 R2 2.88973 0.00002 0.00001 0.00003 0.00004 2.88976 R3 2.10216 0.00000 0.00011 -0.00002 0.00009 2.10225 R4 2.84586 0.00000 -0.00006 -0.00001 -0.00007 2.84580 R5 2.88878 0.00001 0.00003 0.00000 0.00003 2.88881 R6 2.10161 0.00000 -0.00008 0.00000 -0.00007 2.10154 R7 2.84463 0.00002 0.00011 0.00001 0.00012 2.84476 R8 2.53597 0.00001 0.00001 0.00000 0.00002 2.53599 R9 2.01344 0.00000 -0.00002 0.00000 -0.00001 2.01343 R10 2.01099 0.00000 0.00001 0.00000 0.00000 2.01100 R11 2.27752 0.00001 0.00001 0.00000 0.00002 2.27754 R12 2.60691 0.00002 0.00003 0.00002 0.00005 2.60695 R13 2.27599 0.00001 0.00002 -0.00001 0.00002 2.27601 R14 2.60593 -0.00003 -0.00008 -0.00002 -0.00010 2.60583 R15 2.74512 0.00000 0.00000 0.00000 0.00000 2.74512 R16 2.74739 0.00002 -0.00001 0.00008 0.00007 2.74746 R17 2.06770 0.00000 0.00001 0.00000 0.00000 2.06771 R18 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R19 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R20 2.07005 0.00000 0.00001 0.00000 0.00001 2.07006 R21 2.06823 0.00000 -0.00001 0.00000 -0.00001 2.06823 R22 2.06929 0.00000 0.00000 0.00001 0.00001 2.06930 A1 1.49326 0.00000 0.00000 0.00000 0.00000 1.49326 A2 1.96593 0.00000 -0.00015 0.00000 -0.00014 1.96579 A3 2.05215 0.00000 0.00017 -0.00001 0.00016 2.05232 A4 1.99680 0.00000 -0.00013 0.00001 -0.00012 1.99668 A5 1.99897 0.00000 0.00007 0.00002 0.00010 1.99907 A6 1.92529 0.00000 0.00001 -0.00002 0.00000 1.92529 A7 1.49334 0.00000 0.00000 0.00001 0.00001 1.49335 A8 1.95763 0.00000 0.00019 -0.00001 0.00018 1.95780 A9 2.07904 -0.00001 -0.00021 -0.00005 -0.00025 2.07879 A10 1.99548 0.00000 0.00006 0.00004 0.00010 1.99558 A11 2.01384 0.00000 -0.00005 0.00001 -0.00004 2.01380 A12 1.90040 0.00000 0.00001 0.00000 0.00001 1.90041 A13 1.64860 0.00000 -0.00001 0.00000 -0.00001 1.64859 A14 2.23756 0.00000 -0.00004 -0.00001 -0.00005 2.23752 A15 2.39696 0.00000 0.00005 0.00001 0.00006 2.39701 A16 1.64795 0.00000 0.00001 -0.00001 0.00000 1.64795 A17 2.24193 0.00000 0.00001 0.00001 0.00002 2.24194 A18 2.39330 0.00000 -0.00002 0.00000 -0.00001 2.39329 A19 2.28489 0.00000 0.00002 0.00001 0.00003 2.28493 A20 1.86767 0.00001 0.00003 0.00000 0.00003 1.86770 A21 2.13012 -0.00001 -0.00006 -0.00001 -0.00007 2.13006 A22 2.25332 -0.00002 -0.00009 -0.00002 -0.00011 2.25321 A23 1.89091 0.00000 0.00001 -0.00001 0.00000 1.89091 A24 2.13666 0.00002 0.00008 0.00003 0.00011 2.13677 A25 2.03985 0.00000 -0.00002 0.00000 -0.00002 2.03983 A26 2.03423 0.00002 0.00002 0.00008 0.00010 2.03432 A27 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A28 1.92534 0.00000 0.00001 0.00000 0.00001 1.92535 A29 1.79317 0.00000 0.00001 0.00000 0.00001 1.79318 A30 1.93389 0.00000 -0.00001 0.00000 -0.00001 1.93388 A31 1.95426 0.00000 -0.00001 0.00000 -0.00001 1.95425 A32 1.95526 0.00000 0.00000 0.00000 0.00000 1.95526 A33 1.89292 -0.00001 -0.00012 -0.00005 -0.00017 1.89275 A34 1.79189 0.00000 0.00001 0.00004 0.00005 1.79194 A35 1.92494 0.00001 0.00002 0.00007 0.00010 1.92503 A36 1.95618 0.00000 0.00001 -0.00002 -0.00001 1.95617 A37 1.93473 0.00000 0.00004 0.00000 0.00004 1.93477 A38 1.95729 0.00000 0.00001 -0.00003 -0.00002 1.95727 D1 0.00458 0.00000 -0.00008 0.00000 -0.00008 0.00451 D2 -1.99374 0.00000 -0.00017 -0.00004 -0.00021 -1.99396 D3 2.04098 0.00001 -0.00018 0.00001 -0.00017 2.04081 D4 2.00517 0.00000 -0.00023 0.00001 -0.00022 2.00495 D5 0.00684 0.00000 -0.00032 -0.00004 -0.00036 0.00649 D6 -2.24162 0.00001 -0.00033 0.00001 -0.00031 -2.24193 D7 -2.00990 0.00000 -0.00020 -0.00002 -0.00022 -2.01012 D8 2.27495 0.00000 -0.00028 -0.00006 -0.00035 2.27461 D9 0.02649 0.00001 -0.00029 -0.00002 -0.00030 0.02619 D10 -0.00522 0.00000 0.00009 0.00000 0.00009 -0.00513 D11 3.13450 0.00000 0.00022 0.00011 0.00033 3.13483 D12 -1.97527 0.00000 0.00027 0.00000 0.00026 -1.97501 D13 1.16445 0.00000 0.00040 0.00010 0.00050 1.16495 D14 2.06054 0.00000 0.00029 -0.00001 0.00029 2.06083 D15 -1.08292 0.00000 0.00043 0.00010 0.00053 -1.08239 D16 0.81233 0.00000 0.00026 0.00000 0.00026 0.81259 D17 -2.36344 0.00000 0.00012 0.00011 0.00023 -2.36321 D18 -0.90130 0.00000 0.00012 -0.00001 0.00012 -0.90118 D19 2.20611 0.00000 -0.00002 0.00011 0.00009 2.20620 D20 3.09917 0.00000 0.00022 -0.00002 0.00020 3.09937 D21 -0.07660 0.00000 0.00008 0.00009 0.00017 -0.07643 D22 -0.00522 0.00000 0.00009 0.00000 0.00009 -0.00513 D23 3.12575 0.00000 0.00026 0.00007 0.00033 3.12608 D24 1.95557 0.00000 0.00031 -0.00001 0.00030 1.95587 D25 -1.19664 0.00001 0.00047 0.00006 0.00054 -1.19611 D26 -2.10360 0.00001 0.00033 0.00005 0.00038 -2.10322 D27 1.02738 0.00001 0.00050 0.00012 0.00061 1.02799 D28 -2.09863 0.00000 0.00050 -0.00006 0.00044 -2.09819 D29 1.11549 0.00000 0.00040 -0.00008 0.00032 1.11581 D30 -0.36077 0.00000 0.00036 -0.00007 0.00029 -0.36049 D31 2.85335 0.00000 0.00025 -0.00009 0.00016 2.85351 D32 1.91016 0.00000 0.00041 0.00000 0.00041 1.91057 D33 -1.15890 0.00000 0.00031 -0.00002 0.00028 -1.15862 D34 0.00539 0.00000 -0.00010 0.00000 -0.00009 0.00530 D35 -3.13405 0.00000 -0.00025 -0.00012 -0.00037 -3.13442 D36 -3.12389 0.00000 -0.00029 -0.00008 -0.00037 -3.12425 D37 0.01985 0.00000 -0.00044 -0.00021 -0.00064 0.01921 D38 -3.14061 0.00000 -0.00021 0.00006 -0.00015 -3.14076 D39 -0.02949 0.00000 -0.00033 0.00017 -0.00017 -0.02966 D40 -3.09232 0.00000 0.00031 -0.00007 0.00024 -3.09208 D41 0.11594 0.00000 0.00022 -0.00009 0.00014 0.11608 D42 -1.29450 0.00000 0.00007 0.00006 0.00012 -1.29437 D43 0.82869 0.00000 0.00006 0.00006 0.00012 0.82881 D44 2.91587 0.00000 0.00007 0.00006 0.00013 2.91599 D45 1.27596 0.00001 0.00097 0.00097 0.00194 1.27790 D46 -2.93440 0.00001 0.00094 0.00094 0.00188 -2.93252 D47 -0.84576 0.00001 0.00098 0.00096 0.00194 -0.84382 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004194 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-3.395282D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976579 -0.768959 -0.647679 2 6 0 -0.505306 -1.298893 -0.771928 3 6 0 0.003983 -2.541829 -0.042104 4 6 0 1.265335 -2.094664 0.057711 5 1 0 1.475071 -0.655999 -1.635767 6 1 0 -0.800128 -1.476901 -1.829343 7 1 0 2.188388 -2.446299 0.453677 8 1 0 -0.546008 -3.406755 0.248790 9 6 0 1.211211 0.454089 0.199037 10 6 0 -1.611298 -0.550447 -0.077106 11 8 0 0.815047 0.739139 1.301019 12 8 0 -2.375282 -0.937695 0.769640 13 8 0 2.062022 1.277752 -0.508655 14 8 0 -1.703245 0.706315 -0.637092 15 6 0 2.434473 2.533148 0.120214 16 6 0 -2.681014 1.608971 -0.051448 17 1 0 1.580697 3.215757 0.071765 18 1 0 2.737941 2.362883 1.158735 19 1 0 3.268773 2.875976 -0.500468 20 1 0 -2.303847 1.945221 0.920483 21 1 0 -2.722627 2.423834 -0.780902 22 1 0 -3.646296 1.103790 0.058559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578686 0.000000 3 C 2.110860 1.528694 0.000000 4 C 1.529198 2.111094 1.341987 0.000000 5 H 1.112462 2.254201 2.874059 2.231952 0.000000 6 H 2.248155 1.112086 2.230446 2.865090 2.426496 7 H 2.344128 3.174057 2.241998 1.064173 2.842494 8 H 3.174885 2.342350 1.065461 2.244784 3.899098 9 C 1.505930 2.638588 3.238992 2.553241 2.160653 10 C 2.659024 1.505380 2.564363 3.267689 3.459224 11 O 2.469387 3.192806 3.636832 3.127141 3.317642 12 O 3.643108 2.450246 2.982125 3.885809 4.548687 13 O 2.320893 3.646860 4.363759 3.511221 2.313933 14 O 3.059086 2.339680 3.717402 4.140133 3.599298 15 C 3.690396 4.911492 5.629300 4.773618 3.764914 16 C 4.403184 3.702496 4.943524 5.413178 4.991312 17 H 4.093962 5.044333 5.970660 5.319795 4.232885 18 H 4.021687 5.258775 5.742190 4.821882 4.303224 19 H 4.308292 5.634438 6.342047 5.388190 4.120816 20 H 4.537301 4.077166 5.136756 5.459313 5.251759 21 H 4.888334 4.333047 5.712970 6.084729 5.276062 22 H 5.037553 4.040844 5.159962 5.861248 5.674152 6 7 8 9 10 6 H 0.000000 7 H 3.883703 0.000000 8 H 2.847376 2.905405 0.000000 9 C 3.447976 3.071151 4.242217 0.000000 10 C 2.141646 4.279439 3.065868 3.008638 0.000000 11 O 4.161585 3.570864 4.488662 1.205223 3.073989 12 O 3.086513 4.816929 3.116694 3.889163 1.204414 13 O 4.186196 3.848456 5.414809 1.379540 4.125752 14 O 2.646415 5.125775 4.363637 3.042497 1.378945 15 C 5.508531 4.996664 6.646972 2.413518 5.090751 16 C 4.027561 6.357000 5.459478 4.067667 2.409987 17 H 5.594960 5.707366 6.957864 2.789181 4.939158 18 H 6.015853 4.891559 6.700824 2.625914 5.378725 19 H 6.104868 5.514004 7.388278 3.253983 5.977851 20 H 4.640435 6.299487 5.673166 3.885820 2.775458 21 H 4.473362 7.025700 6.308225 4.507245 3.252189 22 H 4.280749 6.841257 5.476586 4.902777 2.626047 11 12 13 14 15 11 O 0.000000 12 O 3.643122 0.000000 13 O 2.262735 5.121710 0.000000 14 O 3.177916 2.265679 3.810548 0.000000 15 C 2.689853 5.966762 1.452657 4.586016 0.000000 16 C 3.848144 2.693170 4.776519 1.453891 5.201132 17 H 2.868958 5.778232 2.079525 4.193335 1.094183 18 H 2.520776 6.098383 2.101087 5.068861 1.095267 19 H 3.719167 6.929114 2.002657 5.426515 1.094913 20 H 3.365552 2.887743 4.642065 2.078858 4.841256 21 H 4.437086 3.718160 4.927524 2.002422 5.236376 22 H 4.645456 2.507743 5.739068 2.101753 6.246809 16 17 18 19 20 16 C 0.000000 17 H 4.556218 0.000000 18 H 5.603392 1.802252 0.000000 19 H 6.099745 1.814526 1.816040 0.000000 20 H 1.095431 4.174238 5.064666 5.825762 0.000000 21 H 1.094458 4.457889 5.795146 6.014977 1.816359 22 H 1.095025 5.637556 6.599560 7.160401 1.803632 21 22 21 H 0.000000 22 H 1.816694 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.532459 -1.197361 -0.581458 2 6 0 -1.033031 -1.030062 -0.697663 3 6 0 -1.112004 -2.336820 0.091673 4 6 0 0.218743 -2.482992 0.184819 5 1 0 1.020238 -1.357924 -1.568303 6 1 0 -1.386534 -1.107718 -1.749204 7 1 0 0.898612 -3.185277 0.605578 8 1 0 -1.982199 -2.859882 0.414741 9 6 0 1.287227 -0.164242 0.212782 10 6 0 -1.692807 0.156983 -0.048212 11 8 0 1.066809 0.313991 1.296882 12 8 0 -2.540753 0.181188 0.806781 13 8 0 2.405661 0.171611 -0.521682 14 8 0 -1.230887 1.300996 -0.664130 15 6 0 3.296325 1.163794 0.054948 16 6 0 -1.708964 2.565554 -0.129218 17 1 0 2.827084 2.148371 -0.032555 18 1 0 3.504955 0.924078 1.103098 19 1 0 4.190292 1.078938 -0.571516 20 1 0 -1.213010 2.745478 0.830795 21 1 0 -1.396922 3.283195 -0.894371 22 1 0 -2.796843 2.539322 -0.007097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116187 0.8206491 0.5647967 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4375260131 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000015 0.000137 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207250828329 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 0.9948 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 0.000009405 -0.000006672 -0.000033207 2 6 -0.000005040 0.000000492 0.000025231 3 6 0.000002845 0.000008715 -0.000002120 4 6 0.000000792 -0.000005070 0.000003849 5 1 -0.000003712 0.000003379 0.000013245 6 1 -0.000001251 -0.000004110 -0.000007776 7 1 -0.000001487 0.000001308 0.000000602 8 1 -0.000000401 -0.000001137 -0.000001434 9 6 -0.000004623 -0.000001604 0.000007193 10 6 -0.000010926 0.000009182 -0.000010750 11 8 0.000001666 0.000001160 0.000000369 12 8 0.000001456 -0.000001578 -0.000003930 13 8 0.000001621 0.000004449 -0.000000746 14 8 0.000015776 -0.000002669 0.000016381 15 6 -0.000001159 -0.000001031 -0.000001283 16 6 -0.000009815 -0.000000169 -0.000002212 17 1 0.000000188 -0.000000001 0.000000250 18 1 0.000000640 -0.000000570 0.000000065 19 1 -0.000000435 -0.000000393 0.000000432 20 1 0.000005314 -0.000001037 -0.000004793 21 1 -0.000002331 -0.000002442 -0.000001641 22 1 0.000001478 -0.000000205 0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033207 RMS 0.000007243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013085 RMS 0.000002911 Search for a local minimum. Step number 13 out of a maximum of 117 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 3 4 5 6 7 8 9 10 11 12 13 DE= -5.34D-08 DEPred=-3.40D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 3.94D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00062 0.00173 0.00404 0.00989 0.00994 Eigenvalues --- 0.01129 0.01773 0.01918 0.02079 0.03459 Eigenvalues --- 0.03659 0.03912 0.03945 0.04506 0.06465 Eigenvalues --- 0.07142 0.07722 0.09727 0.10278 0.10286 Eigenvalues --- 0.10868 0.10900 0.10921 0.15516 0.15914 Eigenvalues --- 0.15999 0.16002 0.16003 0.16016 0.16040 Eigenvalues --- 0.16132 0.19768 0.23029 0.24493 0.24884 Eigenvalues --- 0.25007 0.25022 0.25255 0.26658 0.27028 Eigenvalues --- 0.30510 0.32008 0.32365 0.33822 0.34211 Eigenvalues --- 0.34233 0.34255 0.34289 0.34313 0.34375 Eigenvalues --- 0.35379 0.37867 0.37956 0.38439 0.38870 Eigenvalues --- 0.48095 0.49657 0.53704 1.02334 1.02990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.18109023D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.62468 -0.58536 -0.14257 0.15130 -0.04806 Iteration 1 RMS(Cart)= 0.00072367 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98328 0.00000 -0.00001 0.00002 0.00000 2.98329 R2 2.88976 0.00000 0.00001 0.00001 0.00002 2.88979 R3 2.10225 -0.00001 0.00003 -0.00001 0.00001 2.10226 R4 2.84580 0.00000 -0.00005 0.00002 -0.00003 2.84577 R5 2.88881 0.00000 -0.00001 0.00000 -0.00001 2.88880 R6 2.10154 0.00001 -0.00003 0.00001 -0.00002 2.10151 R7 2.84476 0.00000 0.00006 0.00001 0.00006 2.84482 R8 2.53599 0.00000 0.00000 0.00000 0.00000 2.53599 R9 2.01343 0.00000 -0.00001 0.00000 -0.00001 2.01342 R10 2.01100 0.00000 0.00000 0.00000 0.00000 2.01099 R11 2.27754 0.00000 0.00001 0.00000 0.00001 2.27755 R12 2.60695 0.00000 0.00003 0.00000 0.00003 2.60698 R13 2.27601 0.00000 0.00001 0.00000 0.00001 2.27602 R14 2.60583 -0.00001 -0.00007 -0.00002 -0.00009 2.60574 R15 2.74512 0.00000 0.00000 0.00000 -0.00001 2.74512 R16 2.74746 0.00000 0.00005 -0.00003 0.00002 2.74747 R17 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R18 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 R19 2.06909 0.00000 0.00000 0.00000 0.00000 2.06908 R20 2.07006 0.00000 0.00001 -0.00001 -0.00001 2.07006 R21 2.06823 0.00000 0.00000 0.00000 -0.00001 2.06822 R22 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A1 1.49326 0.00000 0.00000 0.00000 -0.00001 1.49326 A2 1.96579 0.00000 -0.00006 0.00001 -0.00005 1.96574 A3 2.05232 0.00000 0.00007 -0.00001 0.00006 2.05238 A4 1.99668 0.00000 -0.00004 0.00001 -0.00003 1.99665 A5 1.99907 0.00000 0.00002 0.00000 0.00002 1.99910 A6 1.92529 0.00000 0.00000 -0.00001 0.00000 1.92528 A7 1.49335 0.00000 0.00001 0.00000 0.00001 1.49336 A8 1.95780 0.00000 0.00010 -0.00002 0.00008 1.95789 A9 2.07879 0.00000 -0.00015 0.00003 -0.00012 2.07867 A10 1.99558 0.00000 0.00003 0.00000 0.00004 1.99562 A11 2.01380 0.00000 0.00001 -0.00001 0.00000 2.01380 A12 1.90041 0.00000 0.00000 0.00000 -0.00001 1.90040 A13 1.64859 0.00000 0.00000 0.00001 0.00000 1.64860 A14 2.23752 0.00000 -0.00004 0.00000 -0.00004 2.23748 A15 2.39701 0.00000 0.00004 -0.00001 0.00003 2.39705 A16 1.64795 0.00000 0.00000 0.00000 0.00000 1.64795 A17 2.24194 0.00000 0.00001 0.00000 0.00001 2.24195 A18 2.39329 0.00000 -0.00001 0.00000 0.00000 2.39328 A19 2.28493 0.00000 0.00002 0.00001 0.00003 2.28495 A20 1.86770 0.00000 0.00002 0.00000 0.00002 1.86772 A21 2.13006 0.00000 -0.00004 -0.00001 -0.00005 2.13001 A22 2.25321 0.00000 -0.00008 0.00000 -0.00008 2.25313 A23 1.89091 0.00000 0.00000 0.00000 0.00000 1.89091 A24 2.13677 0.00000 0.00008 0.00000 0.00008 2.13685 A25 2.03983 0.00000 -0.00002 0.00000 -0.00002 2.03981 A26 2.03432 0.00000 0.00005 -0.00002 0.00004 2.03436 A27 1.89643 0.00000 0.00000 0.00001 0.00001 1.89644 A28 1.92535 0.00000 0.00001 -0.00001 0.00000 1.92535 A29 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A30 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A31 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A32 1.95526 0.00000 0.00000 0.00000 0.00000 1.95525 A33 1.89275 -0.00001 -0.00009 -0.00009 -0.00019 1.89256 A34 1.79194 0.00000 0.00002 0.00000 0.00003 1.79197 A35 1.92503 0.00000 0.00005 0.00002 0.00007 1.92511 A36 1.95617 0.00000 0.00000 0.00003 0.00002 1.95619 A37 1.93477 0.00000 0.00003 0.00002 0.00005 1.93482 A38 1.95727 0.00000 -0.00001 0.00001 0.00000 1.95728 D1 0.00451 0.00000 -0.00003 0.00000 -0.00003 0.00447 D2 -1.99396 0.00000 -0.00008 -0.00001 -0.00009 -1.99404 D3 2.04081 0.00000 -0.00004 -0.00001 -0.00005 2.04076 D4 2.00495 0.00000 -0.00008 0.00000 -0.00008 2.00487 D5 0.00649 0.00000 -0.00013 0.00000 -0.00013 0.00636 D6 -2.24193 0.00000 -0.00009 0.00000 -0.00009 -2.24202 D7 -2.01012 0.00000 -0.00007 0.00000 -0.00007 -2.01019 D8 2.27461 0.00000 -0.00012 0.00000 -0.00012 2.27448 D9 0.02619 0.00000 -0.00008 -0.00001 -0.00008 0.02610 D10 -0.00513 0.00000 0.00004 0.00000 0.00004 -0.00509 D11 3.13483 0.00000 0.00019 0.00003 0.00023 3.13506 D12 -1.97501 0.00000 0.00010 -0.00001 0.00010 -1.97492 D13 1.16495 0.00000 0.00026 0.00002 0.00028 1.16524 D14 2.06083 0.00000 0.00012 -0.00001 0.00011 2.06094 D15 -1.08239 0.00000 0.00028 0.00002 0.00030 -1.08210 D16 0.81259 0.00000 0.00038 0.00016 0.00054 0.81313 D17 -2.36321 0.00000 0.00036 0.00015 0.00051 -2.36270 D18 -0.90118 0.00000 0.00034 0.00017 0.00050 -0.90068 D19 2.20620 0.00000 0.00031 0.00016 0.00047 2.20667 D20 3.09937 0.00000 0.00037 0.00016 0.00053 3.09990 D21 -0.07643 0.00000 0.00034 0.00015 0.00050 -0.07593 D22 -0.00513 0.00000 0.00004 0.00000 0.00004 -0.00509 D23 3.12608 0.00000 0.00019 0.00004 0.00023 3.12631 D24 1.95587 0.00000 0.00015 -0.00002 0.00014 1.95600 D25 -1.19611 0.00000 0.00031 0.00002 0.00033 -1.19578 D26 -2.10322 0.00000 0.00019 -0.00003 0.00017 -2.10306 D27 1.02799 0.00000 0.00035 0.00001 0.00036 1.02835 D28 -2.09819 0.00000 0.00007 -0.00019 -0.00011 -2.09830 D29 1.11581 0.00000 -0.00002 -0.00016 -0.00017 1.11564 D30 -0.36049 0.00000 0.00001 -0.00018 -0.00017 -0.36066 D31 2.85351 0.00000 -0.00008 -0.00015 -0.00023 2.85328 D32 1.91057 0.00000 0.00006 -0.00018 -0.00012 1.91045 D33 -1.15862 0.00000 -0.00003 -0.00015 -0.00018 -1.15880 D34 0.00530 0.00000 -0.00004 0.00000 -0.00004 0.00526 D35 -3.13442 0.00000 -0.00022 -0.00004 -0.00026 -3.13468 D36 -3.12425 0.00000 -0.00022 -0.00005 -0.00026 -3.12452 D37 0.01921 0.00000 -0.00040 -0.00008 -0.00048 0.01873 D38 -3.14076 0.00000 -0.00010 0.00005 -0.00005 -3.14081 D39 -0.02966 0.00000 -0.00012 0.00004 -0.00008 -0.02974 D40 -3.09208 0.00000 0.00007 -0.00003 0.00005 -3.09203 D41 0.11608 0.00000 0.00000 0.00000 0.00000 0.11608 D42 -1.29437 0.00000 0.00008 0.00006 0.00014 -1.29424 D43 0.82881 0.00000 0.00008 0.00006 0.00014 0.82895 D44 2.91599 0.00000 0.00008 0.00006 0.00014 2.91613 D45 1.27790 0.00001 0.00105 0.00104 0.00208 1.27999 D46 -2.93252 0.00001 0.00101 0.00103 0.00204 -2.93048 D47 -0.84382 0.00001 0.00104 0.00105 0.00209 -0.84173 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003385 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-2.107424D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976619 -0.769100 -0.647557 2 6 0 -0.505261 -1.298981 -0.772109 3 6 0 0.003852 -2.541989 -0.042296 4 6 0 1.265192 -2.094859 0.057829 5 1 0 1.475274 -0.656166 -1.635574 6 1 0 -0.800001 -1.476871 -1.829554 7 1 0 2.188111 -2.446476 0.454122 8 1 0 -0.546209 -3.406986 0.248244 9 6 0 1.211215 0.453911 0.199194 10 6 0 -1.611258 -0.550435 -0.077330 11 8 0 0.815308 0.738802 1.301315 12 8 0 -2.375410 -0.937770 0.769230 13 8 0 2.061691 1.277833 -0.508628 14 8 0 -1.702839 0.706416 -0.637059 15 6 0 2.433959 2.533263 0.120271 16 6 0 -2.680486 1.609216 -0.051410 17 1 0 1.579964 3.215625 0.072184 18 1 0 2.737815 2.362962 1.158674 19 1 0 3.267956 2.876420 -0.500635 20 1 0 -2.302253 1.946768 0.919652 21 1 0 -2.723395 2.423192 -0.781773 22 1 0 -3.645373 1.103659 0.060350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578688 0.000000 3 C 2.110866 1.528689 0.000000 4 C 1.529209 2.111095 1.341988 0.000000 5 H 1.112469 2.254175 2.874013 2.231946 0.000000 6 H 2.248207 1.112073 2.230459 2.865161 2.426533 7 H 2.344142 3.174057 2.241995 1.064172 2.842565 8 H 3.174887 2.342323 1.065457 2.244796 3.898997 9 C 1.505914 2.638627 3.239052 2.553257 2.160641 10 C 2.658962 1.505413 2.564390 3.267641 3.459188 11 O 2.469391 3.193047 3.636941 3.127025 3.317650 12 O 3.643053 2.450236 2.982110 3.885734 4.548643 13 O 2.320909 3.646730 4.363853 3.511457 2.313924 14 O 3.058881 2.339669 3.717348 4.139954 3.599176 15 C 3.690393 4.911359 5.629390 4.773827 3.764907 16 C 4.402976 3.702516 4.943507 5.412992 4.991180 17 H 4.093909 5.044072 5.970541 5.319824 4.232985 18 H 4.021703 5.258830 5.742424 4.822099 4.303134 19 H 4.308321 5.634256 6.342209 5.388558 4.120796 20 H 4.536859 4.077515 5.137354 5.459318 5.251110 21 H 4.888645 4.332988 5.712944 6.084944 5.276386 22 H 5.036980 4.040541 5.159276 5.860390 5.673991 6 7 8 9 10 6 H 0.000000 7 H 3.883829 0.000000 8 H 2.847279 2.905421 0.000000 9 C 3.448003 3.071084 4.242342 0.000000 10 C 2.141660 4.279324 3.065976 3.008576 0.000000 11 O 4.161822 3.570478 4.488902 1.205228 3.074250 12 O 3.086458 4.816763 3.116797 3.889164 1.204418 13 O 4.185991 3.848811 5.414935 1.379554 4.125425 14 O 2.646488 5.125514 4.363671 3.042169 1.378897 15 C 5.508311 4.996968 6.647129 2.413511 5.090384 16 C 4.027648 6.356684 5.459598 4.067293 2.409982 17 H 5.594672 5.707461 6.957772 2.789117 4.938568 18 H 6.015810 4.891754 6.701194 2.625945 5.378664 19 H 6.104542 5.514603 7.388495 3.253997 5.977394 20 H 4.640711 6.299260 5.674254 3.884860 2.776233 21 H 4.473006 7.025951 6.308094 4.507940 3.252006 22 H 4.281006 6.840179 5.475951 4.901826 2.625378 11 12 13 14 15 11 O 0.000000 12 O 3.643445 0.000000 13 O 2.262724 5.121492 0.000000 14 O 3.177956 2.265690 3.809816 0.000000 15 C 2.689792 5.966510 1.452653 4.585195 0.000000 16 C 3.848124 2.693262 4.775679 1.453900 5.200085 17 H 2.868818 5.777677 2.079530 4.192368 1.094184 18 H 2.520769 6.098489 2.101082 5.068354 1.095268 19 H 3.719128 6.928794 2.002653 5.425526 1.094912 20 H 3.365121 2.889384 4.640201 2.078730 4.838873 21 H 4.438338 3.717899 4.927830 2.002448 5.236802 22 H 4.644436 2.506542 5.738000 2.101813 6.245449 16 17 18 19 20 16 C 0.000000 17 H 4.554916 0.000000 18 H 5.602716 1.802253 0.000000 19 H 6.098489 1.814524 1.816038 0.000000 20 H 1.095428 4.171308 5.062869 5.823117 0.000000 21 H 1.094453 4.458261 5.796014 6.015043 1.816366 22 H 1.095027 5.636016 6.598276 7.159015 1.803663 21 22 21 H 0.000000 22 H 1.816695 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.532007 -1.197632 -0.581367 2 6 0 -1.033411 -1.029780 -0.697771 3 6 0 -1.112955 -2.336507 0.091550 4 6 0 0.217726 -2.483133 0.184918 5 1 0 1.019804 -1.358441 -1.568171 6 1 0 -1.386884 -1.107241 -1.749324 7 1 0 0.897280 -3.185558 0.605950 8 1 0 -1.983401 -2.859329 0.414320 9 6 0 1.287122 -0.164786 0.212868 10 6 0 -1.692709 0.157570 -0.048314 11 8 0 1.067099 0.313261 1.297135 12 8 0 -2.540781 0.182037 0.806553 13 8 0 2.405430 0.171074 -0.521813 14 8 0 -1.230079 1.301364 -0.663997 15 6 0 3.296314 1.163068 0.054793 16 6 0 -1.707528 2.566154 -0.129043 17 1 0 2.827093 2.147692 -0.032301 18 1 0 3.505265 0.923066 1.102815 19 1 0 4.190080 1.078338 -0.571972 20 1 0 -1.209930 2.746569 0.830023 21 1 0 -1.396861 3.283428 -0.895093 22 1 0 -2.795198 2.539850 -0.005078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115312 0.8207692 0.5648401 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4418896315 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000008 0.000173 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207250863508 A.U. after 8 cycles NFock= 7 Conv=0.89D-08 -V/T= 0.9948 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 0.000015270 -0.000021206 -0.000040602 2 6 -0.000012581 0.000019409 0.000036468 3 6 0.000003896 0.000006507 -0.000014134 4 6 -0.000006150 0.000002778 0.000012240 5 1 -0.000003388 0.000004104 0.000014982 6 1 0.000001637 -0.000004441 -0.000010649 7 1 0.000000559 -0.000000886 -0.000005103 8 1 -0.000000183 -0.000000465 0.000006290 9 6 -0.000000736 0.000011116 0.000013074 10 6 0.000005302 -0.000031319 -0.000002553 11 8 -0.000000115 -0.000003271 -0.000004992 12 8 -0.000002178 0.000004370 -0.000007169 13 8 -0.000004068 -0.000002424 0.000000398 14 8 0.000009263 0.000016108 0.000006728 15 6 -0.000000275 0.000000742 -0.000000479 16 6 -0.000002105 -0.000001468 -0.000004464 17 1 0.000000717 -0.000000414 0.000000314 18 1 0.000000350 -0.000000570 -0.000000318 19 1 0.000000026 -0.000000313 -0.000000068 20 1 0.000001427 0.000000176 -0.000002894 21 1 -0.000003850 -0.000000010 -0.000001409 22 1 -0.000002820 0.000001476 0.000004339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040602 RMS 0.000010316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014408 RMS 0.000003929 Search for a local minimum. Step number 14 out of a maximum of 117 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.52D-08 DEPred=-2.11D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 3.98D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00063 0.00101 0.00303 0.00823 0.00993 Eigenvalues --- 0.01130 0.01905 0.01947 0.02093 0.03468 Eigenvalues --- 0.03688 0.03936 0.03981 0.04428 0.06461 Eigenvalues --- 0.07125 0.07721 0.09973 0.10275 0.10288 Eigenvalues --- 0.10884 0.10914 0.11447 0.15430 0.15998 Eigenvalues --- 0.16001 0.16002 0.16013 0.16039 0.16108 Eigenvalues --- 0.16385 0.19717 0.23249 0.24769 0.24904 Eigenvalues --- 0.25008 0.25282 0.25815 0.26852 0.27054 Eigenvalues --- 0.30570 0.32204 0.32369 0.33580 0.34207 Eigenvalues --- 0.34245 0.34251 0.34279 0.34325 0.34394 Eigenvalues --- 0.36040 0.37880 0.37958 0.38611 0.38971 Eigenvalues --- 0.49614 0.51582 0.54376 1.02616 1.03044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.19641708D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.66065 -1.69936 -0.29872 0.40601 -0.06859 Iteration 1 RMS(Cart)= 0.00131774 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98329 0.00000 0.00003 -0.00002 0.00002 2.98330 R2 2.88979 0.00000 0.00005 -0.00004 0.00002 2.88980 R3 2.10226 -0.00001 -0.00003 0.00000 -0.00003 2.10223 R4 2.84577 0.00001 0.00000 -0.00001 -0.00001 2.84576 R5 2.88880 0.00000 -0.00001 -0.00002 -0.00003 2.88877 R6 2.10151 0.00001 0.00001 0.00000 0.00001 2.10152 R7 2.84482 -0.00001 0.00007 -0.00003 0.00004 2.84486 R8 2.53599 0.00000 0.00001 -0.00002 -0.00001 2.53598 R9 2.01342 0.00000 0.00000 0.00000 0.00000 2.01342 R10 2.01099 0.00000 0.00000 0.00000 -0.00001 2.01099 R11 2.27755 -0.00001 0.00001 0.00000 0.00001 2.27756 R12 2.60698 0.00000 0.00004 -0.00001 0.00003 2.60701 R13 2.27602 -0.00001 0.00000 0.00001 0.00001 2.27603 R14 2.60574 0.00001 -0.00010 0.00003 -0.00007 2.60566 R15 2.74512 0.00000 -0.00001 0.00000 -0.00001 2.74511 R16 2.74747 0.00000 0.00003 0.00003 0.00006 2.74753 R17 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R18 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R19 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R20 2.07006 0.00000 -0.00002 0.00000 -0.00001 2.07005 R21 2.06822 0.00000 -0.00001 0.00000 -0.00001 2.06821 R22 2.06930 0.00000 0.00000 0.00002 0.00002 2.06932 A1 1.49326 0.00000 -0.00001 0.00000 -0.00001 1.49324 A2 1.96574 0.00000 0.00001 0.00001 0.00002 1.96576 A3 2.05238 -0.00001 0.00001 -0.00001 0.00000 2.05238 A4 1.99665 0.00000 0.00002 0.00000 0.00003 1.99668 A5 1.99910 0.00000 0.00000 -0.00002 -0.00002 1.99907 A6 1.92528 0.00000 -0.00002 0.00001 -0.00001 1.92528 A7 1.49336 0.00000 0.00001 0.00000 0.00000 1.49336 A8 1.95789 0.00000 0.00003 0.00000 0.00004 1.95792 A9 2.07867 0.00001 -0.00008 0.00005 -0.00003 2.07864 A10 1.99562 0.00000 0.00002 -0.00002 0.00000 1.99562 A11 2.01380 0.00000 0.00005 -0.00001 0.00003 2.01383 A12 1.90040 0.00000 -0.00002 -0.00001 -0.00003 1.90037 A13 1.64860 0.00000 0.00002 0.00000 0.00001 1.64861 A14 2.23748 0.00000 -0.00004 0.00001 -0.00003 2.23745 A15 2.39705 0.00000 0.00003 -0.00001 0.00002 2.39706 A16 1.64795 0.00000 -0.00001 0.00000 -0.00001 1.64794 A17 2.24195 0.00000 0.00001 -0.00001 0.00000 2.24195 A18 2.39328 0.00000 0.00000 0.00000 0.00000 2.39329 A19 2.28495 0.00000 0.00003 -0.00001 0.00002 2.28497 A20 1.86772 0.00000 0.00003 -0.00001 0.00001 1.86774 A21 2.13001 0.00000 -0.00005 0.00002 -0.00004 2.12998 A22 2.25313 0.00000 -0.00007 -0.00002 -0.00009 2.25304 A23 1.89091 0.00000 -0.00001 0.00002 0.00001 1.89093 A24 2.13685 -0.00001 0.00009 0.00000 0.00008 2.13694 A25 2.03981 0.00000 -0.00002 0.00000 -0.00001 2.03980 A26 2.03436 0.00000 0.00005 0.00006 0.00011 2.03447 A27 1.89644 0.00000 0.00002 0.00001 0.00002 1.89646 A28 1.92535 0.00000 -0.00001 0.00000 -0.00001 1.92534 A29 1.79318 0.00000 0.00000 0.00000 0.00000 1.79317 A30 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A31 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A32 1.95525 0.00000 -0.00001 0.00000 -0.00001 1.95525 A33 1.89256 0.00000 -0.00024 -0.00007 -0.00032 1.89225 A34 1.79197 0.00000 0.00004 0.00004 0.00008 1.79205 A35 1.92511 0.00001 0.00010 0.00010 0.00020 1.92530 A36 1.95619 0.00000 0.00003 -0.00001 0.00002 1.95621 A37 1.93482 0.00000 0.00006 -0.00002 0.00004 1.93487 A38 1.95728 0.00000 0.00000 -0.00003 -0.00003 1.95725 D1 0.00447 0.00000 -0.00001 0.00000 -0.00001 0.00446 D2 -1.99404 0.00000 -0.00004 0.00003 -0.00001 -1.99406 D3 2.04076 0.00000 0.00003 0.00000 0.00003 2.04079 D4 2.00487 0.00000 0.00001 0.00001 0.00002 2.00489 D5 0.00636 0.00000 -0.00002 0.00004 0.00002 0.00637 D6 -2.24202 0.00000 0.00005 0.00000 0.00006 -2.24197 D7 -2.01019 0.00000 0.00000 0.00003 0.00003 -2.01016 D8 2.27448 0.00000 -0.00003 0.00006 0.00002 2.27451 D9 0.02610 0.00000 0.00004 0.00002 0.00006 0.02616 D10 -0.00509 0.00000 0.00001 0.00000 0.00001 -0.00508 D11 3.13506 0.00000 0.00024 -0.00002 0.00022 3.13528 D12 -1.97492 0.00000 0.00001 -0.00002 0.00000 -1.97492 D13 1.16524 0.00000 0.00024 -0.00003 0.00020 1.16544 D14 2.06094 0.00000 0.00002 -0.00002 0.00000 2.06094 D15 -1.08210 0.00000 0.00024 -0.00004 0.00021 -1.08189 D16 0.81313 0.00000 0.00082 0.00012 0.00094 0.81407 D17 -2.36270 0.00000 0.00081 0.00008 0.00089 -2.36181 D18 -0.90068 0.00000 0.00084 0.00014 0.00097 -0.89971 D19 2.20667 0.00000 0.00082 0.00010 0.00092 2.20760 D20 3.09990 0.00000 0.00082 0.00014 0.00096 3.10086 D21 -0.07593 0.00000 0.00081 0.00010 0.00091 -0.07502 D22 -0.00509 0.00000 0.00001 0.00000 0.00001 -0.00508 D23 3.12631 0.00000 0.00024 -0.00003 0.00021 3.12652 D24 1.95600 0.00000 0.00006 0.00000 0.00005 1.95605 D25 -1.19578 0.00000 0.00028 -0.00003 0.00025 -1.19552 D26 -2.10306 -0.00001 0.00009 -0.00006 0.00004 -2.10302 D27 1.02835 -0.00001 0.00032 -0.00008 0.00024 1.02859 D28 -2.09830 0.00000 -0.00042 -0.00025 -0.00068 -2.09898 D29 1.11564 0.00000 -0.00047 -0.00021 -0.00069 1.11495 D30 -0.36066 0.00000 -0.00043 -0.00024 -0.00067 -0.36133 D31 2.85328 0.00000 -0.00048 -0.00020 -0.00068 2.85260 D32 1.91045 0.00000 -0.00038 -0.00029 -0.00067 1.90978 D33 -1.15880 0.00000 -0.00043 -0.00025 -0.00068 -1.15948 D34 0.00526 0.00000 -0.00002 0.00000 -0.00001 0.00525 D35 -3.13468 0.00000 -0.00028 0.00003 -0.00025 -3.13493 D36 -3.12452 0.00000 -0.00028 0.00003 -0.00025 -3.12476 D37 0.01873 0.00000 -0.00054 0.00005 -0.00048 0.01825 D38 -3.14081 0.00000 0.00002 -0.00003 -0.00001 -3.14082 D39 -0.02974 0.00000 0.00001 -0.00007 -0.00005 -0.02979 D40 -3.09203 0.00000 -0.00010 0.00008 -0.00003 -3.09206 D41 0.11608 0.00000 -0.00014 0.00011 -0.00003 0.11605 D42 -1.29424 0.00000 0.00019 0.00009 0.00028 -1.29395 D43 0.82895 0.00000 0.00020 0.00009 0.00029 0.82924 D44 2.91613 0.00000 0.00019 0.00009 0.00028 2.91641 D45 1.27999 0.00001 0.00288 0.00125 0.00413 1.28411 D46 -2.93048 0.00000 0.00282 0.00122 0.00405 -2.92643 D47 -0.84173 0.00001 0.00289 0.00126 0.00415 -0.83758 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006035 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-2.497312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976737 -0.769372 -0.647430 2 6 0 -0.505168 -1.299125 -0.772336 3 6 0 0.003673 -2.542209 -0.042499 4 6 0 1.265030 -2.095205 0.057950 5 1 0 1.475614 -0.656395 -1.635309 6 1 0 -0.799731 -1.476934 -1.829848 7 1 0 2.187782 -2.446856 0.454590 8 1 0 -0.546515 -3.407240 0.247697 9 6 0 1.211253 0.453544 0.199474 10 6 0 -1.611244 -0.550463 -0.077764 11 8 0 0.815844 0.738022 1.301883 12 8 0 -2.375979 -0.938018 0.768176 13 8 0 2.061025 1.278006 -0.508595 14 8 0 -1.701986 0.706691 -0.636852 15 6 0 2.433055 2.533444 0.120421 16 6 0 -2.679580 1.609713 -0.051376 17 1 0 1.578655 3.215360 0.073194 18 1 0 2.737784 2.362976 1.158542 19 1 0 3.266402 2.877260 -0.500993 20 1 0 -2.299574 1.949765 0.918113 21 1 0 -2.724872 2.422024 -0.783442 22 1 0 -3.643736 1.103446 0.063544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578696 0.000000 3 C 2.110864 1.528672 0.000000 4 C 1.529218 2.111094 1.341985 0.000000 5 H 1.112451 2.254179 2.874013 2.231960 0.000000 6 H 2.248243 1.112077 2.230445 2.865184 2.426587 7 H 2.344148 3.174053 2.241991 1.064168 2.842641 8 H 3.174885 2.342291 1.065457 2.244802 3.898957 9 C 1.505911 2.638629 3.239033 2.553241 2.160620 10 C 2.658963 1.505434 2.564421 3.267659 3.459170 11 O 2.469402 3.193340 3.636881 3.126709 3.317649 12 O 3.643225 2.450207 2.982175 3.885930 4.548717 13 O 2.320930 3.646438 4.363942 3.511857 2.313893 14 O 3.058502 2.339664 3.717242 4.139632 3.598898 15 C 3.690400 4.911085 5.629450 4.774158 3.764885 16 C 4.402724 3.702593 4.943520 5.412792 4.990965 17 H 4.093861 5.043592 5.970223 5.319840 4.233213 18 H 4.021744 5.258898 5.742709 4.822415 4.302938 19 H 4.308356 5.633876 6.342418 5.389185 4.120717 20 H 4.536391 4.078333 5.138634 5.459676 5.250151 21 H 4.889317 4.332916 5.712930 6.085443 5.276972 22 H 5.036040 4.040007 5.158066 5.858957 5.673702 6 7 8 9 10 6 H 0.000000 7 H 3.883895 0.000000 8 H 2.847173 2.905430 0.000000 9 C 3.448035 3.070995 4.242373 0.000000 10 C 2.141658 4.279288 3.066064 3.008551 0.000000 11 O 4.162193 3.569813 4.488934 1.205231 3.074796 12 O 3.086214 4.816934 3.116873 3.889486 1.204423 13 O 4.185610 3.849466 5.415051 1.379570 4.124860 14 O 2.646794 5.125076 4.363711 3.041461 1.378858 15 C 5.507957 4.997521 6.647238 2.413511 5.089805 16 C 4.027925 6.356333 5.459783 4.066723 2.410062 17 H 5.594275 5.707643 6.957416 2.789008 4.937577 18 H 6.015762 4.892089 6.701616 2.626031 5.378719 19 H 6.103958 5.515684 7.388763 3.254027 5.976607 20 H 4.641453 6.299325 5.676283 3.883430 2.777896 21 H 4.472472 7.026585 6.307837 4.509337 3.251742 22 H 4.281548 6.838433 5.474759 4.900181 2.624196 11 12 13 14 15 11 O 0.000000 12 O 3.644405 0.000000 13 O 2.262718 5.121320 0.000000 14 O 3.177915 2.265710 3.808294 0.000000 15 C 2.689752 5.966360 1.452650 4.583564 0.000000 16 C 3.848264 2.693469 4.774140 1.453933 5.198253 17 H 2.868582 5.776910 2.079543 4.190489 1.094184 18 H 2.520888 6.099142 2.101073 5.067374 1.095269 19 H 3.719131 6.928463 2.002649 5.423532 1.094911 20 H 3.364733 2.892683 4.636980 2.078524 4.834747 21 H 4.440846 3.717409 4.928401 2.002536 5.237710 22 H 4.642722 2.504254 5.736037 2.101990 6.243038 16 17 18 19 20 16 C 0.000000 17 H 4.552602 0.000000 18 H 5.601708 1.802254 0.000000 19 H 6.096189 1.814522 1.816034 0.000000 20 H 1.095421 4.166087 5.059993 5.818436 0.000000 21 H 1.094450 4.459098 5.797879 6.015179 1.816369 22 H 1.095039 5.633263 6.596153 7.156474 1.803695 21 22 21 H 0.000000 22 H 1.816685 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.531329 -1.198103 -0.581303 2 6 0 -1.033985 -1.029322 -0.697867 3 6 0 -1.114389 -2.335978 0.091452 4 6 0 0.216190 -2.483406 0.184980 5 1 0 1.019138 -1.359191 -1.568034 6 1 0 -1.387436 -1.106578 -1.749446 7 1 0 0.895270 -3.186139 0.606254 8 1 0 -1.985200 -2.858346 0.413973 9 6 0 1.286969 -0.165716 0.213023 10 6 0 -1.692607 0.158482 -0.048507 11 8 0 1.067599 0.311840 1.297642 12 8 0 -2.541187 0.183398 0.805851 13 8 0 2.404962 0.170365 -0.522065 14 8 0 -1.228564 1.301985 -0.663580 15 6 0 3.296225 1.161996 0.054571 16 6 0 -1.705145 2.567176 -0.128713 17 1 0 2.826955 2.146682 -0.031563 18 1 0 3.505890 0.921311 1.102295 19 1 0 4.189568 1.077671 -0.572851 20 1 0 -1.204660 2.748703 0.828632 21 1 0 -1.397089 3.283785 -0.896434 22 1 0 -2.792436 2.540617 -0.001418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113833 0.8209678 0.5649005 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4479934919 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000007 0.000273 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207250919358 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 0.9948 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 0.000012791 -0.000027745 -0.000030006 2 6 -0.000016025 0.000036861 0.000031504 3 6 0.000002311 -0.000005015 -0.000021707 4 6 -0.000008917 0.000011754 0.000019719 5 1 -0.000001090 0.000003141 0.000007434 6 1 0.000003831 -0.000003012 -0.000008882 7 1 0.000003598 -0.000004290 -0.000010399 8 1 -0.000000385 0.000000937 0.000013619 9 6 0.000005410 0.000024868 0.000013868 10 6 0.000016653 -0.000054727 0.000005008 11 8 -0.000001743 -0.000007254 -0.000009233 12 8 -0.000005674 0.000010104 -0.000009185 13 8 -0.000009027 -0.000009878 0.000003469 14 8 -0.000008679 0.000036878 0.000002586 15 6 0.000000233 0.000001665 0.000000887 16 6 0.000013089 -0.000011543 -0.000008867 17 1 0.000000815 -0.000000780 0.000000200 18 1 -0.000000431 -0.000000785 -0.000001248 19 1 0.000000236 -0.000000411 -0.000000815 20 1 -0.000000802 -0.000000933 -0.000001271 21 1 -0.000002829 -0.000000571 -0.000001229 22 1 -0.000003365 0.000000734 0.000004550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054727 RMS 0.000013824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024283 RMS 0.000005481 Search for a local minimum. Step number 15 out of a maximum of 117 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.59D-08 DEPred=-2.50D-08 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.73D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00058 0.00062 0.00258 0.00755 0.00993 Eigenvalues --- 0.01130 0.01902 0.01989 0.02145 0.03474 Eigenvalues --- 0.03733 0.03878 0.03966 0.04603 0.06503 Eigenvalues --- 0.07106 0.07720 0.09475 0.10272 0.10288 Eigenvalues --- 0.10878 0.10913 0.11409 0.15422 0.15996 Eigenvalues --- 0.16001 0.16004 0.16015 0.16042 0.16129 Eigenvalues --- 0.16390 0.19564 0.22993 0.24885 0.24962 Eigenvalues --- 0.25008 0.25480 0.26081 0.26991 0.27685 Eigenvalues --- 0.30606 0.31213 0.32378 0.33149 0.34209 Eigenvalues --- 0.34231 0.34254 0.34286 0.34327 0.34355 Eigenvalues --- 0.36026 0.37875 0.37983 0.38704 0.40501 Eigenvalues --- 0.49602 0.53453 0.55209 1.02616 1.03037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.20056582D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.80503 -2.47883 -0.25552 1.16375 -0.23443 Iteration 1 RMS(Cart)= 0.00165354 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000315 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 2.98330 0.00000 0.00002 0.00000 0.00001 2.98332 R2 2.88980 -0.00001 -0.00003 0.00005 0.00002 2.88982 R3 2.10223 -0.00001 -0.00010 0.00003 -0.00007 2.10216 R4 2.84576 0.00001 0.00003 0.00003 0.00006 2.84582 R5 2.88877 0.00000 -0.00007 0.00007 0.00000 2.88877 R6 2.10152 0.00001 0.00005 0.00001 0.00006 2.10158 R7 2.84486 -0.00002 -0.00006 0.00000 -0.00006 2.84480 R8 2.53598 0.00000 -0.00003 0.00003 0.00001 2.53599 R9 2.01342 0.00000 0.00001 0.00001 0.00002 2.01344 R10 2.01099 0.00000 -0.00001 0.00001 0.00000 2.01099 R11 2.27756 -0.00001 -0.00001 0.00000 -0.00001 2.27755 R12 2.60701 -0.00001 0.00000 -0.00001 -0.00001 2.60700 R13 2.27603 -0.00001 0.00000 0.00000 0.00000 2.27603 R14 2.60566 0.00002 0.00000 0.00000 0.00000 2.60566 R15 2.74511 0.00000 -0.00001 0.00000 -0.00001 2.74510 R16 2.74753 -0.00001 0.00003 -0.00004 -0.00001 2.74752 R17 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R18 2.06976 0.00000 0.00000 0.00000 0.00000 2.06975 R19 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R20 2.07005 0.00000 -0.00002 0.00000 -0.00002 2.07003 R21 2.06821 0.00000 0.00000 0.00000 -0.00001 2.06821 R22 2.06932 0.00000 0.00003 0.00001 0.00004 2.06937 A1 1.49324 0.00000 -0.00001 0.00001 0.00000 1.49324 A2 1.96576 0.00000 0.00012 -0.00003 0.00008 1.96584 A3 2.05238 -0.00001 -0.00011 -0.00001 -0.00012 2.05225 A4 1.99668 0.00000 0.00010 0.00001 0.00011 1.99679 A5 1.99907 0.00000 -0.00009 0.00002 -0.00007 1.99900 A6 1.92528 0.00000 0.00000 0.00001 0.00000 1.92528 A7 1.49336 0.00000 -0.00001 0.00001 0.00000 1.49336 A8 1.95792 -0.00001 -0.00008 -0.00001 -0.00009 1.95783 A9 2.07864 0.00001 0.00018 0.00001 0.00018 2.07882 A10 1.99562 0.00000 -0.00007 0.00001 -0.00007 1.99555 A11 2.01383 0.00000 0.00004 0.00001 0.00004 2.01388 A12 1.90037 0.00000 -0.00004 -0.00001 -0.00005 1.90032 A13 1.64861 0.00000 0.00002 -0.00001 0.00001 1.64862 A14 2.23745 0.00000 0.00001 0.00001 0.00002 2.23747 A15 2.39706 0.00000 -0.00003 0.00000 -0.00003 2.39704 A16 1.64794 0.00000 0.00000 0.00000 -0.00001 1.64793 A17 2.24195 0.00000 -0.00001 0.00001 -0.00001 2.24195 A18 2.39329 0.00000 0.00002 -0.00001 0.00001 2.39330 A19 2.28497 -0.00001 0.00000 -0.00001 -0.00001 2.28496 A20 1.86774 -0.00001 -0.00002 0.00000 -0.00002 1.86772 A21 2.12998 0.00001 0.00001 0.00001 0.00003 2.13000 A22 2.25304 0.00001 -0.00003 0.00000 -0.00003 2.25301 A23 1.89093 0.00000 0.00001 0.00002 0.00004 1.89096 A24 2.13694 -0.00002 0.00001 -0.00003 -0.00001 2.13693 A25 2.03980 0.00000 0.00000 0.00001 0.00001 2.03981 A26 2.03447 -0.00001 0.00010 -0.00002 0.00008 2.03456 A27 1.89646 0.00000 0.00004 -0.00001 0.00003 1.89649 A28 1.92534 0.00000 -0.00002 0.00000 -0.00002 1.92532 A29 1.79317 0.00000 -0.00001 0.00000 -0.00001 1.79317 A30 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A31 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A32 1.95525 0.00000 -0.00001 0.00001 0.00000 1.95525 A33 1.89225 0.00000 -0.00034 -0.00007 -0.00041 1.89184 A34 1.79205 0.00000 0.00009 0.00003 0.00012 1.79217 A35 1.92530 0.00001 0.00024 0.00005 0.00029 1.92559 A36 1.95621 0.00000 0.00003 0.00001 0.00004 1.95625 A37 1.93487 0.00000 0.00002 -0.00001 0.00001 1.93488 A38 1.95725 0.00000 -0.00004 -0.00001 -0.00005 1.95720 D1 0.00446 0.00000 0.00003 0.00002 0.00006 0.00452 D2 -1.99406 0.00000 0.00012 0.00001 0.00014 -1.99392 D3 2.04079 0.00000 0.00010 0.00004 0.00014 2.04093 D4 2.00489 0.00000 0.00015 0.00003 0.00019 2.00508 D5 0.00637 0.00000 0.00024 0.00002 0.00027 0.00664 D6 -2.24197 0.00000 0.00022 0.00005 0.00027 -2.24170 D7 -2.01016 0.00000 0.00016 0.00000 0.00016 -2.01001 D8 2.27451 0.00000 0.00025 -0.00001 0.00024 2.27474 D9 0.02616 0.00000 0.00023 0.00001 0.00024 0.02640 D10 -0.00508 0.00000 -0.00004 -0.00003 -0.00006 -0.00515 D11 3.13528 0.00000 0.00003 -0.00009 -0.00007 3.13521 D12 -1.97492 0.00000 -0.00017 0.00000 -0.00017 -1.97509 D13 1.16544 -0.00001 -0.00011 -0.00006 -0.00017 1.16527 D14 2.06094 0.00000 -0.00018 -0.00003 -0.00021 2.06072 D15 -1.08189 -0.00001 -0.00012 -0.00010 -0.00021 -1.08210 D16 0.81407 0.00000 0.00089 -0.00018 0.00071 0.81478 D17 -2.36181 0.00000 0.00084 -0.00015 0.00068 -2.36112 D18 -0.89971 0.00000 0.00102 -0.00020 0.00082 -0.89889 D19 2.20760 0.00000 0.00096 -0.00017 0.00079 2.20839 D20 3.10086 0.00000 0.00095 -0.00023 0.00072 3.10158 D21 -0.07502 0.00000 0.00090 -0.00021 0.00069 -0.07433 D22 -0.00508 0.00000 -0.00004 -0.00003 -0.00006 -0.00515 D23 3.12652 0.00000 0.00003 -0.00011 -0.00008 3.12644 D24 1.95605 0.00000 -0.00014 -0.00003 -0.00018 1.95588 D25 -1.19552 -0.00001 -0.00008 -0.00012 -0.00019 -1.19572 D26 -2.10302 -0.00001 -0.00024 -0.00004 -0.00027 -2.10329 D27 1.02859 -0.00001 -0.00017 -0.00012 -0.00029 1.02830 D28 -2.09898 0.00000 -0.00117 -0.00019 -0.00136 -2.10034 D29 1.11495 0.00000 -0.00105 -0.00019 -0.00124 1.11371 D30 -0.36133 0.00000 -0.00106 -0.00017 -0.00123 -0.36256 D31 2.85260 0.00000 -0.00093 -0.00018 -0.00111 2.85149 D32 1.90978 -0.00001 -0.00117 -0.00017 -0.00133 1.90844 D33 -1.15948 0.00000 -0.00104 -0.00017 -0.00121 -1.16069 D34 0.00525 0.00000 0.00004 0.00003 0.00007 0.00531 D35 -3.13493 0.00000 -0.00004 0.00010 0.00007 -3.13486 D36 -3.12476 0.00000 -0.00004 0.00012 0.00009 -3.12468 D37 0.01825 0.00000 -0.00011 0.00020 0.00009 0.01834 D38 -3.14082 0.00000 0.00010 -0.00005 0.00005 -3.14077 D39 -0.02979 0.00000 0.00005 -0.00003 0.00002 -0.02977 D40 -3.09206 0.00000 -0.00013 0.00012 -0.00001 -3.09207 D41 0.11605 0.00000 -0.00002 0.00012 0.00010 0.11615 D42 -1.29395 0.00000 0.00032 0.00007 0.00039 -1.29356 D43 0.82924 0.00000 0.00033 0.00006 0.00040 0.82964 D44 2.91641 0.00000 0.00031 0.00007 0.00038 2.91679 D45 1.28411 0.00000 0.00479 0.00089 0.00568 1.28980 D46 -2.92643 0.00000 0.00472 0.00089 0.00561 -2.92082 D47 -0.83758 0.00000 0.00484 0.00092 0.00576 -0.83182 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008154 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-8.195366D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976873 -0.769622 -0.647401 2 6 0 -0.505070 -1.299228 -0.772558 3 6 0 0.003511 -2.542335 -0.042579 4 6 0 1.264919 -2.095499 0.058013 5 1 0 1.475943 -0.656530 -1.635130 6 1 0 -0.799343 -1.477101 -1.830173 7 1 0 2.187586 -2.447265 0.454751 8 1 0 -0.546818 -3.407284 0.247622 9 6 0 1.211212 0.453215 0.199721 10 6 0 -1.611369 -0.550557 -0.078416 11 8 0 0.816094 0.737259 1.302342 12 8 0 -2.377155 -0.938464 0.766417 13 8 0 2.060410 1.278157 -0.508469 14 8 0 -1.700958 0.707112 -0.636529 15 6 0 2.432238 2.533571 0.120705 16 6 0 -2.678598 1.610217 -0.051278 17 1 0 1.577464 3.215076 0.074348 18 1 0 2.737813 2.362881 1.158538 19 1 0 3.264957 2.878024 -0.501197 20 1 0 -2.296320 1.953617 0.916122 21 1 0 -2.727215 2.420320 -0.785570 22 1 0 -3.641703 1.102870 0.067859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578703 0.000000 3 C 2.110866 1.528673 0.000000 4 C 1.529226 2.111104 1.341988 0.000000 5 H 1.112416 2.254219 2.874115 2.232017 0.000000 6 H 2.248204 1.112108 2.230425 2.865108 2.426583 7 H 2.344152 3.174062 2.241998 1.064168 2.842669 8 H 3.174896 2.342309 1.065465 2.244800 3.899099 9 C 1.505941 2.638561 3.238915 2.553215 2.160624 10 C 2.659084 1.505403 2.564430 3.267797 3.459203 11 O 2.469420 3.193425 3.636598 3.126391 3.317648 12 O 3.643746 2.450162 2.982356 3.886550 4.548986 13 O 2.320938 3.646141 4.363949 3.512160 2.313867 14 O 3.058045 2.339669 3.717109 4.139257 3.598530 15 C 3.690414 4.910809 5.629405 4.774396 3.764864 16 C 4.402438 3.702613 4.943428 5.412542 4.990685 17 H 4.093830 5.043128 5.969823 5.319789 4.233433 18 H 4.021803 5.258942 5.742842 4.822627 4.302760 19 H 4.308367 5.633488 6.342528 5.389694 4.120613 20 H 4.535904 4.079365 5.140226 5.460231 5.248973 21 H 4.890305 4.332797 5.712867 6.086164 5.277811 22 H 5.034785 4.039164 5.156288 5.857013 5.673267 6 7 8 9 10 6 H 0.000000 7 H 3.883792 0.000000 8 H 2.847211 2.905427 0.000000 9 C 3.448031 3.071014 4.242218 0.000000 10 C 2.141617 4.279465 3.066017 3.008635 0.000000 11 O 4.162413 3.569396 4.488564 1.205227 3.075312 12 O 3.085757 4.817725 3.116785 3.890281 1.204426 13 O 4.185276 3.850030 5.415042 1.379566 4.124452 14 O 2.647354 5.124622 4.363716 3.040478 1.378858 15 C 5.507679 4.998016 6.647154 2.413510 5.089426 16 C 4.028349 6.356018 5.459775 4.065990 2.410116 17 H 5.594008 5.707806 6.956885 2.788859 4.936799 18 H 6.015757 4.892399 6.701745 2.626151 5.378993 19 H 6.103428 5.516636 7.388875 3.254053 5.975992 20 H 4.642510 6.299685 5.678637 3.881651 2.780136 21 H 4.471886 7.027591 6.307343 4.511264 3.251352 22 H 4.282264 6.836209 5.472853 4.897981 2.622494 11 12 13 14 15 11 O 0.000000 12 O 3.645834 0.000000 13 O 2.262726 5.121594 0.000000 14 O 3.177370 2.265705 3.806623 0.000000 15 C 2.689781 5.966760 1.452646 4.581775 0.000000 16 C 3.848015 2.693560 4.772576 1.453925 5.196423 17 H 2.868314 5.776665 2.079559 4.188469 1.094183 18 H 2.521176 6.100453 2.101051 5.066213 1.095267 19 H 3.719215 6.928626 2.002639 5.421392 1.094912 20 H 3.363899 2.897081 4.633228 2.078210 4.829937 21 H 4.443772 3.716535 4.929773 2.002622 5.239667 22 H 4.639997 2.500822 5.733844 2.102208 6.240388 16 17 18 19 20 16 C 0.000000 17 H 4.550321 0.000000 18 H 5.600685 1.802252 0.000000 19 H 6.093900 1.814522 1.816033 0.000000 20 H 1.095411 4.160055 5.056555 5.813013 0.000000 21 H 1.094447 4.461093 5.800808 6.016352 1.816380 22 H 1.095063 5.630377 6.593589 7.153807 1.803712 21 22 21 H 0.000000 22 H 1.816673 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.530746 -1.198583 -0.581270 2 6 0 -1.034477 -1.028909 -0.697846 3 6 0 -1.115629 -2.335428 0.091625 4 6 0 0.214867 -2.483665 0.185095 5 1 0 1.018548 -1.359880 -1.567932 6 1 0 -1.387899 -1.106183 -1.749467 7 1 0 0.893547 -3.186787 0.606362 8 1 0 -1.986732 -2.857240 0.414282 9 6 0 1.286818 -0.166546 0.213157 10 6 0 -1.692625 0.159298 -0.048813 11 8 0 1.067922 0.310607 1.298045 12 8 0 -2.542167 0.184719 0.804576 13 8 0 2.404551 0.169674 -0.522255 14 8 0 -1.226854 1.302577 -0.662994 15 6 0 3.296192 1.160949 0.054399 16 6 0 -1.702749 2.568082 -0.128281 17 1 0 2.826876 2.145694 -0.030775 18 1 0 3.506565 0.919578 1.101821 19 1 0 4.189107 1.077019 -0.573685 20 1 0 -1.198535 2.751281 0.826774 21 1 0 -1.398446 3.283922 -0.898209 22 1 0 -2.789516 2.540804 0.003456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113312 0.8211424 0.5649395 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4547950472 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000009 0.000256 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207250981520 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 0.9948 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 0.000000108 -0.000016843 0.000002520 2 6 -0.000003858 0.000020340 0.000009006 3 6 0.000006759 -0.000006862 -0.000017611 4 6 -0.000013629 0.000016403 0.000011973 5 1 0.000002056 -0.000000109 -0.000002489 6 1 0.000002657 -0.000001788 0.000000378 7 1 0.000002717 -0.000004501 -0.000009471 8 1 -0.000000517 0.000004143 0.000010427 9 6 0.000008117 0.000016689 0.000000256 10 6 0.000018512 -0.000037586 0.000001645 11 8 -0.000001913 -0.000005972 -0.000004053 12 8 -0.000007474 0.000003320 -0.000000720 13 8 -0.000007202 -0.000011426 0.000003891 14 8 -0.000010631 0.000026722 -0.000002590 15 6 0.000000509 0.000002015 0.000001906 16 6 0.000013152 -0.000006247 -0.000008728 17 1 0.000000125 -0.000000003 -0.000000007 18 1 -0.000000584 -0.000000385 -0.000001136 19 1 0.000000041 -0.000000134 -0.000000849 20 1 -0.000001782 0.000000458 0.000002193 21 1 -0.000002411 0.000000796 0.000000174 22 1 -0.000004750 0.000000970 0.000003285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037586 RMS 0.000009269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023415 RMS 0.000003977 Search for a local minimum. Step number 16 out of a maximum of 117 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.22D-08 DEPred=-8.20D-09 R= 7.59D+00 Trust test= 7.59D+00 RLast= 1.05D-02 DXMaxT set to 6.66D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00050 0.00062 0.00235 0.00717 0.00993 Eigenvalues --- 0.01129 0.01846 0.01927 0.02140 0.03467 Eigenvalues --- 0.03679 0.03858 0.03983 0.04597 0.06563 Eigenvalues --- 0.07133 0.07720 0.08558 0.10272 0.10284 Eigenvalues --- 0.10873 0.10911 0.11072 0.15410 0.15972 Eigenvalues --- 0.16000 0.16003 0.16014 0.16027 0.16044 Eigenvalues --- 0.16303 0.19471 0.22797 0.24889 0.24981 Eigenvalues --- 0.25008 0.25435 0.25543 0.26954 0.27243 Eigenvalues --- 0.30554 0.30763 0.32376 0.32950 0.34210 Eigenvalues --- 0.34222 0.34257 0.34286 0.34329 0.34338 Eigenvalues --- 0.36096 0.37876 0.37977 0.38755 0.40011 Eigenvalues --- 0.49551 0.52049 0.54604 1.02418 1.02927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.18572550D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.69748 -0.91773 -0.55055 1.04398 -0.27318 Iteration 1 RMS(Cart)= 0.00061087 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98332 0.00000 0.00000 -0.00002 -0.00002 2.98330 R2 2.88982 -0.00001 0.00000 -0.00004 -0.00004 2.88978 R3 2.10216 0.00000 -0.00003 0.00002 -0.00001 2.10215 R4 2.84582 0.00000 0.00005 -0.00002 0.00003 2.84584 R5 2.88877 0.00000 0.00002 -0.00002 0.00000 2.88878 R6 2.10158 0.00000 0.00004 -0.00002 0.00002 2.10160 R7 2.84480 -0.00001 -0.00006 0.00000 -0.00006 2.84474 R8 2.53599 -0.00001 0.00001 -0.00002 -0.00001 2.53598 R9 2.01344 0.00000 0.00001 -0.00001 0.00000 2.01344 R10 2.01099 0.00000 0.00000 0.00000 0.00000 2.01099 R11 2.27755 0.00000 -0.00001 0.00000 -0.00001 2.27754 R12 2.60700 -0.00001 -0.00002 -0.00001 -0.00004 2.60697 R13 2.27603 0.00000 0.00000 0.00001 0.00001 2.27604 R14 2.60566 0.00002 0.00006 0.00000 0.00006 2.60572 R15 2.74510 0.00000 0.00000 0.00000 0.00000 2.74511 R16 2.74752 -0.00001 -0.00002 -0.00001 -0.00003 2.74749 R17 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R18 2.06975 0.00000 0.00000 0.00000 -0.00001 2.06975 R19 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R20 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R21 2.06821 0.00000 0.00000 0.00000 0.00000 2.06821 R22 2.06937 0.00000 0.00003 0.00001 0.00003 2.06940 A1 1.49324 0.00000 0.00001 0.00000 0.00001 1.49325 A2 1.96584 0.00000 0.00005 -0.00001 0.00004 1.96588 A3 2.05225 0.00000 -0.00009 0.00003 -0.00006 2.05219 A4 1.99679 0.00000 0.00006 -0.00003 0.00004 1.99682 A5 1.99900 0.00000 -0.00004 0.00000 -0.00004 1.99896 A6 1.92528 0.00000 0.00001 0.00000 0.00001 1.92529 A7 1.49336 0.00000 0.00000 0.00000 -0.00001 1.49335 A8 1.95783 0.00000 -0.00009 0.00003 -0.00006 1.95777 A9 2.07882 0.00001 0.00015 0.00000 0.00016 2.07898 A10 1.99555 0.00000 -0.00005 -0.00002 -0.00006 1.99549 A11 2.01388 0.00000 0.00001 -0.00001 -0.00001 2.01387 A12 1.90032 0.00000 -0.00002 0.00000 -0.00002 1.90030 A13 1.64862 0.00000 0.00000 0.00000 -0.00001 1.64861 A14 2.23747 0.00000 0.00004 -0.00001 0.00002 2.23750 A15 2.39704 0.00000 -0.00003 0.00001 -0.00002 2.39702 A16 1.64793 0.00000 0.00000 0.00001 0.00001 1.64794 A17 2.24195 0.00000 -0.00001 0.00000 -0.00001 2.24194 A18 2.39330 0.00000 0.00001 -0.00001 0.00000 2.39330 A19 2.28496 -0.00001 -0.00002 -0.00001 -0.00003 2.28493 A20 1.86772 0.00000 -0.00002 0.00001 -0.00001 1.86770 A21 2.13000 0.00001 0.00004 0.00000 0.00005 2.13005 A22 2.25301 0.00000 0.00003 -0.00002 0.00001 2.25301 A23 1.89096 0.00001 0.00002 0.00002 0.00004 1.89100 A24 2.13693 -0.00001 -0.00006 0.00000 -0.00005 2.13687 A25 2.03981 0.00000 0.00002 -0.00001 0.00001 2.03982 A26 2.03456 0.00000 0.00003 0.00001 0.00004 2.03460 A27 1.89649 0.00000 0.00001 0.00000 0.00001 1.89650 A28 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92530 A29 1.79317 0.00000 0.00000 -0.00001 -0.00001 1.79316 A30 1.93388 0.00000 0.00000 0.00000 0.00000 1.93389 A31 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A32 1.95525 0.00000 0.00000 0.00000 0.00001 1.95525 A33 1.89184 0.00000 -0.00012 -0.00002 -0.00014 1.89170 A34 1.79217 0.00000 0.00006 0.00001 0.00007 1.79224 A35 1.92559 0.00000 0.00013 0.00001 0.00014 1.92573 A36 1.95625 0.00000 0.00000 0.00001 0.00001 1.95626 A37 1.93488 0.00000 -0.00003 0.00000 -0.00004 1.93484 A38 1.95720 0.00000 -0.00003 0.00000 -0.00004 1.95716 D1 0.00452 0.00000 0.00005 0.00000 0.00004 0.00456 D2 -1.99392 0.00000 0.00011 0.00002 0.00012 -1.99380 D3 2.04093 0.00000 0.00008 -0.00002 0.00006 2.04099 D4 2.00508 0.00000 0.00012 -0.00003 0.00009 2.00517 D5 0.00664 0.00000 0.00018 -0.00001 0.00017 0.00681 D6 -2.24170 0.00000 0.00016 -0.00005 0.00011 -2.24159 D7 -2.01001 0.00000 0.00010 -0.00001 0.00009 -2.00992 D8 2.27474 0.00000 0.00016 0.00001 0.00017 2.27491 D9 0.02640 0.00000 0.00013 -0.00003 0.00011 0.02651 D10 -0.00515 0.00000 -0.00005 0.00000 -0.00005 -0.00520 D11 3.13521 0.00000 -0.00018 -0.00006 -0.00024 3.13498 D12 -1.97509 0.00000 -0.00012 0.00002 -0.00010 -1.97519 D13 1.16527 0.00000 -0.00025 -0.00005 -0.00029 1.16498 D14 2.06072 0.00000 -0.00015 0.00003 -0.00012 2.06060 D15 -1.08210 0.00000 -0.00028 -0.00003 -0.00031 -1.08241 D16 0.81478 0.00000 -0.00006 0.00016 0.00010 0.81488 D17 -2.36112 0.00000 -0.00005 0.00013 0.00008 -2.36104 D18 -0.89889 0.00000 0.00000 0.00014 0.00014 -0.89875 D19 2.20839 0.00000 0.00001 0.00012 0.00013 2.20851 D20 3.10158 0.00000 -0.00006 0.00017 0.00011 3.10169 D21 -0.07433 0.00000 -0.00005 0.00015 0.00010 -0.07423 D22 -0.00515 0.00000 -0.00005 0.00000 -0.00005 -0.00520 D23 3.12644 0.00000 -0.00019 -0.00004 -0.00023 3.12621 D24 1.95588 0.00000 -0.00016 0.00003 -0.00013 1.95575 D25 -1.19572 0.00000 -0.00030 -0.00001 -0.00031 -1.19603 D26 -2.10329 0.00000 -0.00022 0.00000 -0.00022 -2.10351 D27 1.02830 -0.00001 -0.00037 -0.00004 -0.00041 1.02789 D28 -2.10034 0.00000 -0.00059 -0.00008 -0.00067 -2.10101 D29 1.11371 0.00000 -0.00049 -0.00008 -0.00057 1.11314 D30 -0.36256 0.00000 -0.00050 -0.00009 -0.00060 -0.36316 D31 2.85149 0.00000 -0.00040 -0.00009 -0.00050 2.85099 D32 1.90844 0.00000 -0.00058 -0.00013 -0.00071 1.90773 D33 -1.16069 0.00000 -0.00048 -0.00013 -0.00061 -1.16130 D34 0.00531 0.00000 0.00005 0.00000 0.00005 0.00537 D35 -3.13486 0.00000 0.00020 0.00007 0.00027 -3.13459 D36 -3.12468 0.00000 0.00022 0.00005 0.00026 -3.12441 D37 0.01834 0.00000 0.00036 0.00012 0.00048 0.01882 D38 -3.14077 0.00000 0.00004 -0.00005 -0.00001 -3.14079 D39 -0.02977 0.00000 0.00004 -0.00007 -0.00003 -0.02980 D40 -3.09207 0.00000 0.00003 0.00006 0.00009 -3.09198 D41 0.11615 0.00000 0.00012 0.00006 0.00017 0.11632 D42 -1.29356 0.00000 0.00014 0.00002 0.00016 -1.29340 D43 0.82964 0.00000 0.00014 0.00003 0.00016 0.82980 D44 2.91679 0.00000 0.00013 0.00003 0.00016 2.91695 D45 1.28980 0.00000 0.00198 0.00019 0.00217 1.29196 D46 -2.92082 0.00000 0.00196 0.00019 0.00215 -2.91867 D47 -0.83182 0.00000 0.00202 0.00020 0.00221 -0.82961 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003190 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-7.326433D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976925 -0.769677 -0.647415 2 6 0 -0.505020 -1.299237 -0.772641 3 6 0 0.003480 -2.542316 -0.042555 4 6 0 1.264901 -2.095532 0.058029 5 1 0 1.476071 -0.656557 -1.635096 6 1 0 -0.799142 -1.477218 -1.830292 7 1 0 2.187586 -2.447391 0.454643 8 1 0 -0.546913 -3.407160 0.247846 9 6 0 1.211177 0.453146 0.199776 10 6 0 -1.611477 -0.550647 -0.078734 11 8 0 0.816026 0.737068 1.302412 12 8 0 -2.377773 -0.938752 0.765550 13 8 0 2.060311 1.278156 -0.508376 14 8 0 -1.700643 0.707285 -0.636403 15 6 0 2.432055 2.533585 0.120823 16 6 0 -2.678304 1.610367 -0.051192 17 1 0 1.577190 3.214985 0.074629 18 1 0 2.737794 2.362860 1.158599 19 1 0 3.264644 2.878179 -0.501178 20 1 0 -2.295184 1.954997 0.915438 21 1 0 -2.728220 2.419677 -0.786270 22 1 0 -3.641015 1.102616 0.069547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578694 0.000000 3 C 2.110852 1.528674 0.000000 4 C 1.529206 2.111095 1.341982 0.000000 5 H 1.112411 2.254238 2.874161 2.232020 0.000000 6 H 2.248161 1.112120 2.230391 2.865021 2.426558 7 H 2.344132 3.174053 2.241993 1.064168 2.842596 8 H 3.174883 2.342326 1.065467 2.244787 3.899199 9 C 1.505956 2.638517 3.238834 2.553182 2.160640 10 C 2.659172 1.505371 2.564399 3.267863 3.459253 11 O 2.469412 3.193360 3.636417 3.126276 3.317650 12 O 3.644043 2.450140 2.982418 3.886875 4.549159 13 O 2.320922 3.646055 4.363892 3.512159 2.313860 14 O 3.057925 2.339702 3.717069 4.139139 3.598467 15 C 3.690411 4.910724 5.629337 4.774402 3.764858 16 C 4.402362 3.702626 4.943361 5.412438 4.990644 17 H 4.093800 5.042982 5.969658 5.319717 4.233464 18 H 4.021832 5.258943 5.742821 4.822647 4.302738 19 H 4.308353 5.633371 6.342499 5.389757 4.120573 20 H 4.535753 4.079747 5.140761 5.460416 5.248599 21 H 4.890743 4.332797 5.712852 6.086459 5.278237 22 H 5.034370 4.038891 5.155622 5.856304 5.673188 6 7 8 9 10 6 H 0.000000 7 H 3.883646 0.000000 8 H 2.847271 2.905409 0.000000 9 C 3.448024 3.071066 4.242069 0.000000 10 C 2.141583 4.279604 3.065880 3.008745 0.000000 11 O 4.162412 3.569407 4.488244 1.205223 3.075475 12 O 3.085518 4.818211 3.116585 3.890764 1.204430 13 O 4.185215 3.850105 5.414949 1.379547 4.124456 14 O 2.647665 5.124518 4.363674 3.040145 1.378890 15 C 5.507634 4.998132 6.647017 2.413504 5.089446 16 C 4.028601 6.355954 5.459654 4.065736 2.410157 17 H 5.593966 5.707846 6.956624 2.788796 4.936710 18 H 6.015778 4.892524 6.701634 2.626196 5.379189 19 H 6.103310 5.516824 7.388808 3.254051 5.975940 20 H 4.642981 6.299887 5.679336 3.881017 2.781022 21 H 4.471814 7.028042 6.307102 4.512027 3.251238 22 H 4.282660 6.835454 5.472051 4.897197 2.621886 11 12 13 14 15 11 O 0.000000 12 O 3.646498 0.000000 13 O 2.262736 5.121929 0.000000 14 O 3.177029 2.265704 3.806187 0.000000 15 C 2.689828 5.967181 1.452648 4.581261 0.000000 16 C 3.847758 2.693584 4.772195 1.453908 5.195930 17 H 2.868257 5.776906 2.079569 4.187877 1.094182 18 H 2.521323 6.101160 2.101041 5.065835 1.095264 19 H 3.719277 6.928956 2.002634 5.420806 1.094913 20 H 3.363440 2.898805 4.632029 2.078094 4.828350 21 H 4.444711 3.716182 4.930550 2.002664 5.240634 22 H 4.638836 2.499477 5.733230 2.102307 6.239590 16 17 18 19 20 16 C 0.000000 17 H 4.549710 0.000000 18 H 5.600353 1.802252 0.000000 19 H 6.093313 1.814523 1.816035 0.000000 20 H 1.095411 4.158102 5.055328 5.811260 0.000000 21 H 1.094447 4.462087 5.801987 6.017136 1.816386 22 H 1.095080 5.629547 6.592682 7.153075 1.803704 21 22 21 H 0.000000 22 H 1.816664 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.530648 -1.198709 -0.581247 2 6 0 -1.034546 -1.028828 -0.697802 3 6 0 -1.115850 -2.335262 0.091796 4 6 0 0.214625 -2.483695 0.185180 5 1 0 1.018454 -1.360077 -1.567890 6 1 0 -1.387952 -1.106242 -1.749430 7 1 0 0.893228 -3.186982 0.606297 8 1 0 -1.986998 -2.856846 0.414706 9 6 0 1.286797 -0.166715 0.213189 10 6 0 -1.692706 0.159445 -0.048977 11 8 0 1.067935 0.310381 1.298105 12 8 0 -2.542744 0.184989 0.803920 13 8 0 2.404494 0.169466 -0.522260 14 8 0 -1.226349 1.302735 -0.662765 15 6 0 3.296209 1.160703 0.054350 16 6 0 -1.702103 2.568285 -0.128078 17 1 0 2.826868 2.145452 -0.030642 18 1 0 3.506750 0.919217 1.101709 19 1 0 4.189020 1.076849 -0.573894 20 1 0 -1.196524 2.752141 0.826129 21 1 0 -1.399295 3.283907 -0.898796 22 1 0 -2.788674 2.540661 0.005349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113674 0.8211693 0.5649351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4563820329 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000058 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.207250996767 A.U. after 8 cycles NFock= 7 Conv=0.86D-08 -V/T= 0.9948 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 -0.000002910 -0.000000054 0.000005926 2 6 -0.000001445 0.000003990 -0.000002911 3 6 0.000000195 -0.000008644 -0.000004503 4 6 0.000000461 0.000005131 0.000005504 5 1 0.000001293 -0.000000089 -0.000003614 6 1 0.000000308 0.000000058 0.000001196 7 1 0.000001408 -0.000002424 -0.000002992 8 1 -0.000001209 0.000002021 0.000003402 9 6 0.000003641 0.000003862 -0.000004188 10 6 0.000003063 -0.000003601 -0.000000288 11 8 -0.000001462 -0.000001021 0.000001647 12 8 -0.000000904 0.000000463 -0.000000213 13 8 -0.000001889 -0.000003238 0.000001176 14 8 -0.000003183 0.000003943 0.000000146 15 6 0.000000707 0.000001465 0.000000994 16 6 0.000004424 -0.000002055 -0.000002708 17 1 -0.000000078 -0.000000051 -0.000000146 18 1 -0.000000131 -0.000000085 -0.000000224 19 1 -0.000000037 0.000000179 -0.000000284 20 1 -0.000000487 0.000000216 0.000001167 21 1 -0.000000444 -0.000000218 0.000000278 22 1 -0.000001320 0.000000152 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008644 RMS 0.000002545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003780 RMS 0.000000987 Search for a local minimum. Step number 17 out of a maximum of 117 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.52D-08 DEPred=-7.33D-09 R= 2.08D+00 Trust test= 2.08D+00 RLast= 4.23D-03 DXMaxT set to 6.66D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00052 0.00064 0.00224 0.00697 0.00993 Eigenvalues --- 0.01128 0.01495 0.01916 0.02030 0.03422 Eigenvalues --- 0.03704 0.03865 0.03994 0.04470 0.06470 Eigenvalues --- 0.07155 0.07724 0.08646 0.10269 0.10278 Eigenvalues --- 0.10853 0.10893 0.10913 0.15410 0.15842 Eigenvalues --- 0.15999 0.16002 0.16007 0.16017 0.16046 Eigenvalues --- 0.16201 0.19508 0.22717 0.24053 0.24886 Eigenvalues --- 0.25009 0.25089 0.25575 0.26686 0.27089 Eigenvalues --- 0.30795 0.31192 0.32361 0.32758 0.34205 Eigenvalues --- 0.34214 0.34243 0.34268 0.34302 0.34337 Eigenvalues --- 0.35926 0.37877 0.37977 0.38747 0.39268 Eigenvalues --- 0.48878 0.49655 0.54574 1.02406 1.02836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.53521091D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.26055 -0.27391 -0.19001 0.35011 -0.14674 Iteration 1 RMS(Cart)= 0.00004743 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 2.98330 0.00000 -0.00001 0.00000 0.00000 2.98330 R2 2.88978 0.00000 -0.00001 0.00001 0.00000 2.88978 R3 2.10215 0.00000 0.00001 0.00001 0.00001 2.10217 R4 2.84584 0.00000 0.00000 0.00000 0.00000 2.84585 R5 2.88878 0.00000 0.00001 0.00001 0.00002 2.88879 R6 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 R7 2.84474 0.00000 -0.00001 0.00000 -0.00001 2.84472 R8 2.53598 0.00000 0.00000 0.00001 0.00001 2.53598 R9 2.01344 0.00000 0.00000 0.00000 0.00000 2.01344 R10 2.01099 0.00000 0.00000 0.00000 0.00000 2.01099 R11 2.27754 0.00000 0.00000 0.00000 0.00000 2.27754 R12 2.60697 0.00000 -0.00001 0.00000 -0.00001 2.60695 R13 2.27604 0.00000 0.00000 0.00000 0.00000 2.27604 R14 2.60572 0.00000 0.00002 0.00000 0.00001 2.60574 R15 2.74511 0.00000 0.00000 0.00000 0.00001 2.74511 R16 2.74749 0.00000 -0.00002 0.00000 -0.00001 2.74748 R17 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R18 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R19 2.06908 0.00000 0.00000 0.00000 0.00000 2.06909 R20 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R21 2.06821 0.00000 0.00000 0.00000 0.00000 2.06820 R22 2.06940 0.00000 0.00000 0.00000 0.00001 2.06941 A1 1.49325 0.00000 0.00000 0.00000 0.00000 1.49326 A2 1.96588 0.00000 0.00000 0.00000 0.00000 1.96588 A3 2.05219 0.00000 0.00000 0.00000 0.00000 2.05219 A4 1.99682 0.00000 0.00000 0.00000 0.00000 1.99682 A5 1.99896 0.00000 0.00000 0.00000 0.00000 1.99897 A6 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A7 1.49335 0.00000 0.00000 0.00000 0.00000 1.49335 A8 1.95777 0.00000 -0.00001 0.00000 -0.00001 1.95776 A9 2.07898 0.00000 0.00003 -0.00001 0.00002 2.07900 A10 1.99549 0.00000 -0.00001 0.00000 -0.00001 1.99548 A11 2.01387 0.00000 -0.00001 0.00001 0.00000 2.01387 A12 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A13 1.64861 0.00000 0.00000 0.00000 -0.00001 1.64861 A14 2.23750 0.00000 0.00001 -0.00001 0.00000 2.23750 A15 2.39702 0.00000 0.00000 0.00001 0.00000 2.39702 A16 1.64794 0.00000 0.00000 0.00000 0.00000 1.64794 A17 2.24194 0.00000 0.00000 0.00000 0.00000 2.24195 A18 2.39330 0.00000 0.00000 0.00000 -0.00001 2.39329 A19 2.28493 0.00000 -0.00001 -0.00001 -0.00002 2.28491 A20 1.86770 0.00000 0.00000 0.00001 0.00000 1.86771 A21 2.13005 0.00000 0.00001 0.00000 0.00001 2.13006 A22 2.25301 0.00000 0.00001 0.00000 0.00000 2.25302 A23 1.89100 0.00000 0.00001 0.00000 0.00001 1.89101 A24 2.13687 0.00000 -0.00002 0.00000 -0.00002 2.13686 A25 2.03982 0.00000 0.00000 0.00000 0.00001 2.03982 A26 2.03460 0.00000 -0.00001 0.00001 0.00000 2.03459 A27 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A28 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A29 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A30 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A31 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A32 1.95525 0.00000 0.00000 0.00000 0.00000 1.95526 A33 1.89170 0.00000 0.00001 0.00000 0.00001 1.89171 A34 1.79224 0.00000 0.00000 0.00000 0.00001 1.79225 A35 1.92573 0.00000 0.00000 0.00001 0.00001 1.92574 A36 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A37 1.93484 0.00000 -0.00001 0.00000 -0.00001 1.93482 A38 1.95716 0.00000 0.00000 -0.00001 -0.00001 1.95715 D1 0.00456 0.00000 0.00001 0.00000 0.00001 0.00457 D2 -1.99380 0.00000 0.00002 0.00000 0.00002 -1.99377 D3 2.04099 0.00000 0.00000 0.00001 0.00001 2.04100 D4 2.00517 0.00000 0.00001 0.00000 0.00001 2.00518 D5 0.00681 0.00000 0.00002 0.00000 0.00002 0.00683 D6 -2.24159 0.00000 0.00000 0.00001 0.00001 -2.24158 D7 -2.00992 0.00000 0.00001 0.00000 0.00001 -2.00991 D8 2.27491 0.00000 0.00002 0.00000 0.00002 2.27493 D9 0.02651 0.00000 0.00000 0.00001 0.00001 0.02652 D10 -0.00520 0.00000 -0.00001 0.00000 -0.00001 -0.00521 D11 3.13498 0.00000 -0.00007 -0.00002 -0.00010 3.13488 D12 -1.97519 0.00000 -0.00001 0.00000 -0.00001 -1.97520 D13 1.16498 0.00000 -0.00007 -0.00002 -0.00009 1.16488 D14 2.06060 0.00000 -0.00001 0.00000 -0.00001 2.06059 D15 -1.08241 0.00000 -0.00008 -0.00002 -0.00010 -1.08251 D16 0.81488 0.00000 -0.00010 0.00005 -0.00005 0.81483 D17 -2.36104 0.00000 -0.00009 0.00004 -0.00005 -2.36109 D18 -0.89875 0.00000 -0.00010 0.00004 -0.00005 -0.89880 D19 2.20851 0.00000 -0.00010 0.00004 -0.00006 2.20846 D20 3.10169 0.00000 -0.00010 0.00004 -0.00006 3.10163 D21 -0.07423 0.00000 -0.00010 0.00004 -0.00006 -0.07429 D22 -0.00520 0.00000 -0.00001 0.00000 -0.00001 -0.00521 D23 3.12621 0.00000 -0.00007 -0.00003 -0.00010 3.12611 D24 1.95575 0.00000 -0.00002 0.00000 -0.00002 1.95573 D25 -1.19603 0.00000 -0.00008 -0.00002 -0.00011 -1.19614 D26 -2.10351 0.00000 -0.00004 0.00000 -0.00003 -2.10355 D27 1.02789 0.00000 -0.00010 -0.00002 -0.00012 1.02777 D28 -2.10101 0.00000 -0.00004 -0.00003 -0.00006 -2.10108 D29 1.11314 0.00000 -0.00002 -0.00004 -0.00005 1.11308 D30 -0.36316 0.00000 -0.00003 -0.00003 -0.00005 -0.36321 D31 2.85099 0.00000 -0.00001 -0.00003 -0.00004 2.85095 D32 1.90773 0.00000 -0.00005 -0.00002 -0.00007 1.90766 D33 -1.16130 0.00000 -0.00003 -0.00003 -0.00006 -1.16136 D34 0.00537 0.00000 0.00001 0.00000 0.00001 0.00538 D35 -3.13459 0.00000 0.00008 0.00003 0.00011 -3.13448 D36 -3.12441 0.00000 0.00008 0.00003 0.00011 -3.12430 D37 0.01882 0.00000 0.00015 0.00006 0.00021 0.01903 D38 -3.14079 0.00000 -0.00001 0.00000 -0.00001 -3.14080 D39 -0.02980 0.00000 -0.00001 -0.00001 -0.00002 -0.02981 D40 -3.09198 0.00000 0.00004 0.00000 0.00004 -3.09194 D41 0.11632 0.00000 0.00005 0.00000 0.00005 0.11637 D42 -1.29340 0.00000 0.00000 0.00001 0.00001 -1.29339 D43 0.82980 0.00000 0.00000 0.00001 0.00001 0.82981 D44 2.91695 0.00000 0.00000 0.00001 0.00002 2.91696 D45 1.29196 0.00000 -0.00004 0.00001 -0.00003 1.29193 D46 -2.91867 0.00000 -0.00004 0.00001 -0.00003 -2.91870 D47 -0.82961 0.00000 -0.00004 0.00001 -0.00003 -0.82963 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-6.671899D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5787 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5292 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1124 -DE/DX = 0.0 ! ! R4 R(1,9) 1.506 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5287 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1121 -DE/DX = 0.0 ! ! R7 R(2,10) 1.5054 -DE/DX = 0.0 ! ! R8 R(3,4) 1.342 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0655 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0642 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2052 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3795 -DE/DX = 0.0 ! ! R13 R(10,12) 1.2044 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3789 -DE/DX = 0.0 ! ! R15 R(13,15) 1.4526 -DE/DX = 0.0 ! ! R16 R(14,16) 1.4539 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0942 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0953 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0949 -DE/DX = 0.0 ! ! R20 R(16,20) 1.0954 -DE/DX = 0.0 ! ! R21 R(16,21) 1.0944 -DE/DX = 0.0 ! ! R22 R(16,22) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.5571 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.6369 -DE/DX = 0.0 ! ! A3 A(2,1,9) 117.582 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.4096 -DE/DX = 0.0 ! ! A5 A(4,1,9) 114.5322 -DE/DX = 0.0 ! ! A6 A(5,1,9) 110.3109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.5627 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.1717 -DE/DX = 0.0 ! ! A9 A(1,2,10) 119.1167 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.3329 -DE/DX = 0.0 ! ! A11 A(3,2,10) 115.3863 -DE/DX = 0.0 ! ! A12 A(6,2,10) 108.8792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 94.4587 -DE/DX = 0.0 ! ! A14 A(2,3,8) 128.199 -DE/DX = 0.0 ! ! A15 A(4,3,8) 137.3389 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.42 -DE/DX = 0.0 ! ! A17 A(1,4,7) 128.4539 -DE/DX = 0.0 ! ! A18 A(3,4,7) 137.126 -DE/DX = 0.0 ! ! A19 A(1,9,11) 130.9168 -DE/DX = 0.0 ! ! A20 A(1,9,13) 107.0116 -DE/DX = 0.0 ! ! A21 A(11,9,13) 122.0429 -DE/DX = 0.0 ! ! A22 A(2,10,12) 129.0882 -DE/DX = 0.0 ! ! A23 A(2,10,14) 108.3464 -DE/DX = 0.0 ! ! A24 A(12,10,14) 122.4337 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.873 -DE/DX = 0.0 ! ! A26 A(10,14,16) 116.5737 -DE/DX = 0.0 ! ! A27 A(13,15,17) 108.6616 -DE/DX = 0.0 ! ! A28 A(13,15,18) 110.3117 -DE/DX = 0.0 ! ! A29 A(13,15,19) 102.7403 -DE/DX = 0.0 ! ! A30 A(17,15,18) 110.8036 -DE/DX = 0.0 ! ! A31 A(17,15,19) 111.9701 -DE/DX = 0.0 ! ! A32 A(18,15,19) 112.0278 -DE/DX = 0.0 ! ! A33 A(14,16,20) 108.3863 -DE/DX = 0.0 ! ! A34 A(14,16,21) 102.688 -DE/DX = 0.0 ! ! A35 A(14,16,22) 110.3365 -DE/DX = 0.0 ! ! A36 A(20,16,21) 112.0853 -DE/DX = 0.0 ! ! A37 A(20,16,22) 110.8581 -DE/DX = 0.0 ! ! A38 A(21,16,22) 112.137 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.2614 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -114.2361 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 116.9401 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 114.8876 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.3902 -DE/DX = 0.0 ! ! D6 D(5,1,2,10) -128.4336 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -115.1597 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 130.3429 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) 1.519 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.2977 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 179.6208 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -113.1703 -DE/DX = 0.0 ! ! D13 D(5,1,4,7) 66.7483 -DE/DX = 0.0 ! ! D14 D(9,1,4,3) 118.0639 -DE/DX = 0.0 ! ! D15 D(9,1,4,7) -62.0176 -DE/DX = 0.0 ! ! D16 D(2,1,9,11) 46.6894 -DE/DX = 0.0 ! ! D17 D(2,1,9,13) -135.2776 -DE/DX = 0.0 ! ! D18 D(4,1,9,11) -51.4945 -DE/DX = 0.0 ! ! D19 D(4,1,9,13) 126.5385 -DE/DX = 0.0 ! ! D20 D(5,1,9,11) 177.7139 -DE/DX = 0.0 ! ! D21 D(5,1,9,13) -4.2531 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -0.2978 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 179.1185 -DE/DX = 0.0 ! ! D24 D(6,2,3,4) 112.0563 -DE/DX = 0.0 ! ! D25 D(6,2,3,8) -68.5274 -DE/DX = 0.0 ! ! D26 D(10,2,3,4) -120.5225 -DE/DX = 0.0 ! ! D27 D(10,2,3,8) 58.8938 -DE/DX = 0.0 ! ! D28 D(1,2,10,12) -120.3791 -DE/DX = 0.0 ! ! D29 D(1,2,10,14) 63.778 -DE/DX = 0.0 ! ! D30 D(3,2,10,12) -20.8073 -DE/DX = 0.0 ! ! D31 D(3,2,10,14) 163.3498 -DE/DX = 0.0 ! ! D32 D(6,2,10,12) 109.3051 -DE/DX = 0.0 ! ! D33 D(6,2,10,14) -66.5378 -DE/DX = 0.0 ! ! D34 D(2,3,4,1) 0.3075 -DE/DX = 0.0 ! ! D35 D(2,3,4,7) -179.5988 -DE/DX = 0.0 ! ! D36 D(8,3,4,1) -179.0156 -DE/DX = 0.0 ! ! D37 D(8,3,4,7) 1.0781 -DE/DX = 0.0 ! ! D38 D(1,9,13,15) -179.9538 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) -1.7073 -DE/DX = 0.0 ! ! D40 D(2,10,14,16) -177.1576 -DE/DX = 0.0 ! ! D41 D(12,10,14,16) 6.6649 -DE/DX = 0.0 ! ! D42 D(9,13,15,17) -74.1066 -DE/DX = 0.0 ! ! D43 D(9,13,15,18) 47.5441 -DE/DX = 0.0 ! ! D44 D(9,13,15,19) 167.1287 -DE/DX = 0.0 ! ! D45 D(10,14,16,20) 74.0241 -DE/DX = 0.0 ! ! D46 D(10,14,16,21) -167.2275 -DE/DX = 0.0 ! ! D47 D(10,14,16,22) -47.5329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976925 -0.769677 -0.647415 2 6 0 -0.505020 -1.299237 -0.772641 3 6 0 0.003480 -2.542316 -0.042555 4 6 0 1.264901 -2.095532 0.058029 5 1 0 1.476071 -0.656557 -1.635096 6 1 0 -0.799142 -1.477218 -1.830292 7 1 0 2.187586 -2.447391 0.454643 8 1 0 -0.546913 -3.407160 0.247846 9 6 0 1.211177 0.453146 0.199776 10 6 0 -1.611477 -0.550647 -0.078734 11 8 0 0.816026 0.737068 1.302412 12 8 0 -2.377773 -0.938752 0.765550 13 8 0 2.060311 1.278156 -0.508376 14 8 0 -1.700643 0.707285 -0.636403 15 6 0 2.432055 2.533585 0.120823 16 6 0 -2.678304 1.610367 -0.051192 17 1 0 1.577190 3.214985 0.074629 18 1 0 2.737794 2.362860 1.158599 19 1 0 3.264644 2.878179 -0.501178 20 1 0 -2.295184 1.954997 0.915438 21 1 0 -2.728220 2.419677 -0.786270 22 1 0 -3.641015 1.102616 0.069547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578694 0.000000 3 C 2.110852 1.528674 0.000000 4 C 1.529206 2.111095 1.341982 0.000000 5 H 1.112411 2.254238 2.874161 2.232020 0.000000 6 H 2.248161 1.112120 2.230391 2.865021 2.426558 7 H 2.344132 3.174053 2.241993 1.064168 2.842596 8 H 3.174883 2.342326 1.065467 2.244787 3.899199 9 C 1.505956 2.638517 3.238834 2.553182 2.160640 10 C 2.659172 1.505371 2.564399 3.267863 3.459253 11 O 2.469412 3.193360 3.636417 3.126276 3.317650 12 O 3.644043 2.450140 2.982418 3.886875 4.549159 13 O 2.320922 3.646055 4.363892 3.512159 2.313860 14 O 3.057925 2.339702 3.717069 4.139139 3.598467 15 C 3.690411 4.910724 5.629337 4.774402 3.764858 16 C 4.402362 3.702626 4.943361 5.412438 4.990644 17 H 4.093800 5.042982 5.969658 5.319717 4.233464 18 H 4.021832 5.258943 5.742821 4.822647 4.302738 19 H 4.308353 5.633371 6.342499 5.389757 4.120573 20 H 4.535753 4.079747 5.140761 5.460416 5.248599 21 H 4.890743 4.332797 5.712852 6.086459 5.278237 22 H 5.034370 4.038891 5.155622 5.856304 5.673188 6 7 8 9 10 6 H 0.000000 7 H 3.883646 0.000000 8 H 2.847271 2.905409 0.000000 9 C 3.448024 3.071066 4.242069 0.000000 10 C 2.141583 4.279604 3.065880 3.008745 0.000000 11 O 4.162412 3.569407 4.488244 1.205223 3.075475 12 O 3.085518 4.818211 3.116585 3.890764 1.204430 13 O 4.185215 3.850105 5.414949 1.379547 4.124456 14 O 2.647665 5.124518 4.363674 3.040145 1.378890 15 C 5.507634 4.998132 6.647017 2.413504 5.089446 16 C 4.028601 6.355954 5.459654 4.065736 2.410157 17 H 5.593966 5.707846 6.956624 2.788796 4.936710 18 H 6.015778 4.892524 6.701634 2.626196 5.379189 19 H 6.103310 5.516824 7.388808 3.254051 5.975940 20 H 4.642981 6.299887 5.679336 3.881017 2.781022 21 H 4.471814 7.028042 6.307102 4.512027 3.251238 22 H 4.282660 6.835454 5.472051 4.897197 2.621886 11 12 13 14 15 11 O 0.000000 12 O 3.646498 0.000000 13 O 2.262736 5.121929 0.000000 14 O 3.177029 2.265704 3.806187 0.000000 15 C 2.689828 5.967181 1.452648 4.581261 0.000000 16 C 3.847758 2.693584 4.772195 1.453908 5.195930 17 H 2.868257 5.776906 2.079569 4.187877 1.094182 18 H 2.521323 6.101160 2.101041 5.065835 1.095264 19 H 3.719277 6.928956 2.002634 5.420806 1.094913 20 H 3.363440 2.898805 4.632029 2.078094 4.828350 21 H 4.444711 3.716182 4.930550 2.002664 5.240634 22 H 4.638836 2.499477 5.733230 2.102307 6.239590 16 17 18 19 20 16 C 0.000000 17 H 4.549710 0.000000 18 H 5.600353 1.802252 0.000000 19 H 6.093313 1.814523 1.816035 0.000000 20 H 1.095411 4.158102 5.055328 5.811260 0.000000 21 H 1.094447 4.462087 5.801987 6.017136 1.816386 22 H 1.095080 5.629547 6.592682 7.153075 1.803704 21 22 21 H 0.000000 22 H 1.816664 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.530648 -1.198709 -0.581247 2 6 0 -1.034546 -1.028828 -0.697802 3 6 0 -1.115850 -2.335262 0.091796 4 6 0 0.214625 -2.483695 0.185180 5 1 0 1.018454 -1.360077 -1.567890 6 1 0 -1.387952 -1.106242 -1.749430 7 1 0 0.893228 -3.186982 0.606297 8 1 0 -1.986998 -2.856846 0.414706 9 6 0 1.286797 -0.166715 0.213189 10 6 0 -1.692706 0.159445 -0.048977 11 8 0 1.067935 0.310381 1.298105 12 8 0 -2.542744 0.184989 0.803920 13 8 0 2.404494 0.169466 -0.522260 14 8 0 -1.226349 1.302735 -0.662765 15 6 0 3.296209 1.160703 0.054350 16 6 0 -1.702103 2.568285 -0.128078 17 1 0 2.826868 2.145452 -0.030642 18 1 0 3.506750 0.919217 1.101709 19 1 0 4.189020 1.076849 -0.573894 20 1 0 -1.196524 2.752141 0.826129 21 1 0 -1.399295 3.283907 -0.898796 22 1 0 -2.788674 2.540661 0.005349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113674 0.8211693 0.5649351 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19012 -1.18429 -1.14717 -1.12472 -1.12197 Alpha occ. eigenvalues -- -0.98224 -0.97509 -0.88473 -0.88269 -0.77639 Alpha occ. eigenvalues -- -0.77232 -0.68857 -0.67495 -0.64893 -0.63379 Alpha occ. eigenvalues -- -0.62488 -0.60857 -0.59542 -0.58167 -0.55100 Alpha occ. eigenvalues -- -0.54382 -0.52765 -0.52063 -0.51298 -0.48835 Alpha occ. eigenvalues -- -0.48006 -0.47241 -0.45691 -0.42059 -0.41885 Alpha occ. eigenvalues -- -0.41725 -0.40478 -0.38946 Alpha virt. eigenvalues -- 0.00786 0.01209 0.02517 0.03846 0.04788 Alpha virt. eigenvalues -- 0.07958 0.09287 0.10506 0.11041 0.12107 Alpha virt. eigenvalues -- 0.12914 0.13586 0.15825 0.16607 0.18099 Alpha virt. eigenvalues -- 0.18441 0.18859 0.18946 0.19197 0.19388 Alpha virt. eigenvalues -- 0.19458 0.20509 0.20707 0.20915 0.20981 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19012 -1.18429 -1.14717 -1.12472 -1.12197 1 1 C 1S 0.18290 -0.02876 0.39397 0.08541 0.00317 2 1PX -0.01712 -0.03413 -0.13554 0.03852 0.00208 3 1PY 0.03117 -0.02744 -0.08525 0.01520 0.01934 4 1PZ 0.06684 -0.02488 0.03956 -0.01554 -0.00951 5 2 C 1S 0.17194 0.08121 0.39684 0.02829 0.01531 6 1PX 0.01774 -0.05170 0.10769 0.01151 0.00595 7 1PY 0.01066 0.04094 -0.10396 -0.01174 0.05809 8 1PZ 0.05191 0.03829 0.05717 0.00065 -0.02235 9 3 C 1S 0.12186 0.03335 0.39021 0.02749 -0.04443 10 1PX 0.04409 -0.00730 0.15452 0.01162 -0.00524 11 1PY 0.04668 0.02183 0.09187 0.00670 -0.00774 12 1PZ -0.01613 -0.00430 -0.05894 -0.00634 0.00078 13 4 C 1S 0.12320 0.00305 0.39224 0.03306 -0.03024 14 1PX -0.02890 -0.01509 -0.11959 -0.00274 0.01370 15 1PY 0.05815 -0.00273 0.12339 0.01183 -0.00424 16 1PZ -0.01992 -0.00236 -0.07804 -0.01246 0.00143 17 5 H 1S 0.05156 -0.00829 0.13295 0.05375 0.00495 18 6 H 1S 0.05325 0.02793 0.13580 0.01155 0.01569 19 7 H 1S 0.03100 -0.00238 0.09956 0.00964 -0.00845 20 8 H 1S 0.03053 0.01401 0.09777 0.00672 -0.01668 21 9 C 1S 0.42675 -0.25407 -0.01745 0.09872 0.00219 22 1PX -0.02431 -0.01364 -0.08818 0.23370 0.01502 23 1PY 0.09418 -0.07839 -0.12893 -0.00416 -0.00062 24 1PZ 0.19179 -0.12799 -0.11036 -0.28004 -0.03603 25 10 C 1S 0.27818 0.41565 0.01571 0.00165 0.09530 26 1PX -0.06347 -0.18206 0.12165 -0.01764 0.18181 27 1PY 0.00860 0.05024 -0.09742 -0.02405 0.22654 28 1PZ 0.07510 0.16714 -0.09800 0.01652 -0.21005 29 11 O 1S 0.53403 -0.34287 -0.19221 -0.34201 -0.04878 30 1PX 0.05409 -0.04368 -0.04282 0.03512 -0.00172 31 1PY -0.10950 0.06382 0.00307 0.05782 0.00981 32 1PZ -0.25450 0.15766 0.05780 0.06015 0.01001 33 12 O 1S 0.29888 0.57199 -0.19573 0.03481 -0.31079 34 1PX 0.11983 0.20264 -0.03486 0.00679 -0.04659 35 1PY -0.00186 0.00541 -0.02441 -0.00665 0.06349 36 1PZ -0.11752 -0.20839 0.04287 -0.00745 0.04004 37 13 O 1S 0.17494 -0.14078 -0.14110 0.75659 0.06239 38 1PX -0.07128 0.04192 -0.01711 -0.05409 -0.00575 39 1PY 0.01240 -0.01454 -0.04715 0.05327 0.00393 40 1PZ 0.10354 -0.07436 -0.05725 0.14751 0.00920 41 14 O 1S 0.12668 0.18405 -0.03200 -0.06537 0.76957 42 1PX -0.04183 -0.08135 0.02786 0.00835 -0.10939 43 1PY -0.04732 -0.04625 -0.04548 -0.00161 -0.01302 44 1PZ 0.05738 0.09028 -0.02255 -0.01235 0.13604 45 15 C 1S 0.06757 -0.05647 -0.08404 0.23950 0.01781 46 1PX -0.04587 0.03475 0.03359 -0.11512 -0.00891 47 1PY -0.03028 0.02475 0.02942 -0.11461 -0.00872 48 1PZ 0.00517 -0.00123 0.00816 -0.05313 -0.00485 49 16 C 1S 0.04100 0.07798 -0.04879 -0.02260 0.25097 50 1PX 0.00046 -0.00165 -0.00166 -0.00451 0.04683 51 1PY -0.03591 -0.05982 0.01966 0.01391 -0.16178 52 1PZ 0.00142 0.00065 0.00347 0.00433 -0.05101 53 17 H 1S 0.02967 -0.02372 -0.03259 0.08627 0.00661 54 18 H 1S 0.03698 -0.02882 -0.03549 0.08646 0.00587 55 19 H 1S 0.01478 -0.01394 -0.02773 0.08232 0.00623 56 20 H 1S 0.01882 0.03257 -0.01903 -0.00855 0.09071 57 21 H 1S 0.00870 0.01830 -0.01668 -0.00783 0.08637 58 22 H 1S 0.02220 0.04218 -0.02217 -0.00798 0.09128 6 7 8 9 10 O O O O O Eigenvalues -- -0.98224 -0.97509 -0.88473 -0.88269 -0.77639 1 1 C 1S -0.25072 -0.02651 -0.14592 0.35802 -0.19179 2 1PX -0.16955 -0.02330 -0.11764 0.06089 0.13949 3 1PY -0.08673 -0.13900 0.08894 0.11404 0.06920 4 1PZ -0.03231 0.03131 -0.07185 -0.01787 0.17123 5 2 C 1S 0.18923 -0.18522 0.38109 0.08105 -0.17735 6 1PX -0.09296 0.06737 -0.13261 0.10509 -0.14666 7 1PY 0.00959 -0.20169 0.05552 0.11024 0.12605 8 1PZ 0.02372 0.01790 -0.00853 -0.05441 0.15149 9 3 C 1S 0.15595 0.20764 0.02960 -0.34019 0.16653 10 1PX -0.01465 0.10487 -0.15106 -0.03186 0.00718 11 1PY 0.02991 -0.05773 0.12061 0.08334 -0.13147 12 1PZ -0.01878 0.01899 -0.06926 -0.04308 0.13789 13 4 C 1S 0.00115 0.25823 -0.29750 -0.17781 0.18430 14 1PX -0.09699 -0.07742 -0.05759 0.17419 -0.04252 15 1PY -0.03819 -0.01134 0.00965 0.11331 -0.13050 16 1PZ 0.01193 -0.00535 -0.00770 -0.05608 0.13590 17 5 H 1S -0.12688 -0.02278 -0.06184 0.16816 -0.14432 18 6 H 1S 0.08393 -0.09352 0.19147 0.04230 -0.14109 19 7 H 1S -0.01461 0.09846 -0.16319 -0.07759 0.15390 20 8 H 1S 0.06745 0.07103 0.03509 -0.17374 0.13706 21 9 C 1S -0.31486 -0.11076 -0.05737 0.15444 0.22194 22 1PX -0.01515 0.00205 0.04188 -0.15812 0.05855 23 1PY 0.11915 0.01595 0.08519 -0.13937 -0.01466 24 1PZ 0.18892 0.08046 0.00951 -0.07422 -0.04591 25 10 C 1S 0.14548 -0.29987 0.14486 0.02340 0.25378 26 1PX 0.06867 -0.13424 0.05275 0.02132 0.05298 27 1PY -0.05143 0.03475 -0.22447 -0.04382 0.02954 28 1PZ -0.09119 0.16125 -0.06879 0.00234 -0.04685 29 11 O 1S 0.14045 0.05767 0.05039 -0.13390 -0.22202 30 1PX 0.00439 0.00731 0.00409 -0.03857 0.05707 31 1PY 0.04752 0.00828 0.03313 -0.04842 -0.05239 32 1PZ 0.06506 0.02866 0.00920 -0.04759 -0.13549 33 12 O 1S -0.10303 0.14022 -0.15368 -0.00301 -0.24814 34 1PX 0.01786 -0.04804 0.02993 0.00928 0.12244 35 1PY -0.02374 0.02494 -0.06722 -0.00391 0.02056 36 1PZ -0.02459 0.05604 -0.04031 -0.00113 -0.11978 37 13 O 1S -0.01467 -0.01668 0.10870 -0.26881 -0.18722 38 1PX 0.31539 0.12394 -0.03549 0.05952 -0.17969 39 1PY 0.23773 0.08320 -0.01512 0.05879 -0.06259 40 1PZ 0.01679 0.00872 -0.01237 0.01502 0.12687 41 14 O 1S 0.01762 -0.02199 -0.24816 -0.11169 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21 H 1S 0.00000 0.84513 58 22 H 1S 0.00000 0.00000 0.84828 Gross orbital populations: 1 1 1 C 1S 1.11491 2 1PX 0.98034 3 1PY 1.00725 4 1PZ 1.10295 5 2 C 1S 1.11483 6 1PX 0.98954 7 1PY 1.00009 8 1PZ 1.11120 9 3 C 1S 1.12588 10 1PX 1.03307 11 1PY 0.96955 12 1PZ 0.98085 13 4 C 1S 1.12393 14 1PX 1.01680 15 1PY 0.99474 16 1PZ 1.00975 17 5 H 1S 0.81143 18 6 H 1S 0.81481 19 7 H 1S 0.82937 20 8 H 1S 0.82654 21 9 C 1S 1.09747 22 1PX 0.75214 23 1PY 0.75226 24 1PZ 0.77579 25 10 C 1S 1.09523 26 1PX 0.74035 27 1PY 0.80542 28 1PZ 0.73537 29 11 O 1S 1.85035 30 1PX 1.72854 31 1PY 1.57847 32 1PZ 1.33256 33 12 O 1S 1.85007 34 1PX 1.39965 35 1PY 1.82874 36 1PZ 1.40410 37 13 O 1S 1.85016 38 1PX 1.42646 39 1PY 1.59181 40 1PZ 1.56853 41 14 O 1S 1.84963 42 1PX 1.70486 43 1PY 1.26022 44 1PZ 1.62738 45 15 C 1S 1.10453 46 1PX 0.98560 47 1PY 0.97595 48 1PZ 1.11088 49 16 C 1S 1.10560 50 1PX 1.12594 51 1PY 0.82910 52 1PZ 1.11371 53 17 H 1S 0.85339 54 18 H 1S 0.84784 55 19 H 1S 0.84353 56 20 H 1S 0.84714 57 21 H 1S 0.84513 58 22 H 1S 0.84828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205458 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.215663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145219 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811429 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814809 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.843526 0.000000 0.000000 0.000000 20 H 0.000000 0.847137 0.000000 0.000000 21 H 0.000000 0.000000 0.845133 0.000000 22 H 0.000000 0.000000 0.000000 0.848275 Mulliken charges: 1 1 C -0.205458 2 C -0.215663 3 C -0.109352 4 C -0.145219 5 H 0.188571 6 H 0.185191 7 H 0.170627 8 H 0.173463 9 C 0.622325 10 C 0.623630 11 O -0.489922 12 O -0.482556 13 O -0.436953 14 O -0.442087 15 C -0.176954 16 C -0.174351 17 H 0.146613 18 H 0.152164 19 H 0.156474 20 H 0.152863 21 H 0.154867 22 H 0.151725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016887 2 C -0.030472 3 C 0.064111 4 C 0.025408 9 C 0.622325 10 C 0.623630 11 O -0.489922 12 O -0.482556 13 O -0.436953 14 O -0.442087 15 C 0.278297 16 C 0.285104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8012 Y= 0.0591 Z= -2.5725 Tot= 3.1409 N-N= 4.294563820329D+02 E-N=-7.742151546175D+02 KE=-3.970556344074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190124 -1.008742 2 O -1.184293 -0.975696 3 O -1.147175 -1.103724 4 O -1.124719 -0.921958 5 O -1.121974 -0.923912 6 O -0.982242 -0.921383 7 O -0.975086 -0.919935 8 O -0.884725 -0.870518 9 O -0.882693 -0.867139 10 O -0.776395 -0.707917 11 O -0.772323 -0.716549 12 O -0.688575 -0.641549 13 O -0.674951 -0.582618 14 O -0.648931 -0.586698 15 O -0.633785 -0.524294 16 O -0.624876 -0.520111 17 O -0.608567 -0.491902 18 O -0.595415 -0.521618 19 O -0.581666 -0.514943 20 O -0.551004 -0.501034 21 O -0.543820 -0.495103 22 O -0.527653 -0.467284 23 O -0.520630 -0.461064 24 O -0.512979 -0.447940 25 O -0.488355 -0.427679 26 O -0.480062 -0.390264 27 O -0.472408 -0.401467 28 O -0.456910 -0.433712 29 O -0.420593 -0.289167 30 O -0.418850 -0.299510 31 O -0.417249 -0.287244 32 O -0.404783 -0.265501 33 O -0.389463 -0.364606 34 V 0.007857 -0.280565 35 V 0.012089 -0.231642 36 V 0.025166 -0.210903 37 V 0.038456 -0.208029 38 V 0.047881 -0.197958 39 V 0.079578 -0.226984 40 V 0.092866 -0.218905 41 V 0.105061 -0.187321 42 V 0.110411 -0.179092 43 V 0.121069 -0.144465 44 V 0.129144 -0.122676 45 V 0.135859 -0.172323 46 V 0.158249 -0.123502 47 V 0.166068 -0.099669 48 V 0.180993 -0.228369 49 V 0.184411 -0.237106 50 V 0.188586 -0.246459 51 V 0.189457 -0.242458 52 V 0.191975 -0.221587 53 V 0.193877 -0.252850 54 V 0.194580 -0.234041 55 V 0.205088 -0.266056 56 V 0.207069 -0.245494 57 V 0.209148 -0.271571 58 V 0.209811 -0.231962 Total kinetic energy from orbitals=-3.970556344074D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H10O4|LEM215|30-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.9769247403,-0.7696774368,-0.647 4146045|C,-0.5050202594,-1.2992367161,-0.7726414214|C,0.0034801167,-2. 5423160034,-0.0425545672|C,1.2649012486,-2.0955319849,0.0580288155|H,1 .4760709353,-0.6565566093,-1.6350961454|H,-0.7991422142,-1.4772182036, -1.8302924868|H,2.1875859204,-2.4473911584,0.4546426539|H,-0.546912504 4,-3.4071598827,0.2478456258|C,1.2111774759,0.4531457438,0.1997758472| C,-1.6114769897,-0.5506465533,-0.0787344959|O,0.8160264381,0.737067990 5,1.302412281|O,-2.377772857,-0.9387522843,0.7655499733|O,2.0603107641 ,1.2781563953,-0.50837614|O,-1.7006427963,0.70728522,-0.6364028819|C,2 .4320554424,2.5335846154,0.1208226433|C,-2.6783039241,1.610366653,-0.0 511924161|H,1.5771902325,3.214985289,0.0746286943|H,2.7377939772,2.362 8595301,1.158599209|H,3.2646441317,2.8781790677,-0.5011775481|H,-2.295 1835238,1.9549968973,0.9154379606|H,-2.7282204892,2.4196773742,-0.7862 699599|H,-3.6410148652,1.1026160566,0.0695469632||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.207251|RMSD=8.582e-009|RMSF=2.545e-006|Dipole=0.6 162455,0.3768626,-1.0026356|PG=C01 [X(C8H10O4)]||@ 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 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 19:01:38 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\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9769247403,-0.7696774368,-0.6474146045 C,0,-0.5050202594,-1.2992367161,-0.7726414214 C,0,0.0034801167,-2.5423160034,-0.0425545672 C,0,1.2649012486,-2.0955319849,0.0580288155 H,0,1.4760709353,-0.6565566093,-1.6350961454 H,0,-0.7991422142,-1.4772182036,-1.8302924868 H,0,2.1875859204,-2.4473911584,0.4546426539 H,0,-0.5469125044,-3.4071598827,0.2478456258 C,0,1.2111774759,0.4531457438,0.1997758472 C,0,-1.6114769897,-0.5506465533,-0.0787344959 O,0,0.8160264381,0.7370679905,1.302412281 O,0,-2.377772857,-0.9387522843,0.7655499733 O,0,2.0603107641,1.2781563953,-0.50837614 O,0,-1.7006427963,0.70728522,-0.6364028819 C,0,2.4320554424,2.5335846154,0.1208226433 C,0,-2.6783039241,1.610366653,-0.0511924161 H,0,1.5771902325,3.214985289,0.0746286943 H,0,2.7377939772,2.3628595301,1.158599209 H,0,3.2646441317,2.8781790677,-0.5011775481 H,0,-2.2951835238,1.9549968973,0.9154379606 H,0,-2.7282204892,2.4196773742,-0.7862699599 H,0,-3.6410148652,1.1026160566,0.0695469632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5787 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5292 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1124 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.506 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5287 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1121 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.5054 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.342 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0655 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0642 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.2052 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3795 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.2044 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3789 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.4526 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.4539 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.0944 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 85.5571 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.6369 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 117.582 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 114.4096 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 114.5322 calculate D2E/DX2 analytically ! ! A6 A(5,1,9) 110.3109 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 85.5627 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 112.1717 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 119.1167 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 114.3329 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 115.3863 calculate D2E/DX2 analytically ! ! A12 A(6,2,10) 108.8792 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 94.4587 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 128.199 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 137.3389 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.42 calculate D2E/DX2 analytically ! ! A17 A(1,4,7) 128.4539 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 137.126 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 130.9168 calculate D2E/DX2 analytically ! ! A20 A(1,9,13) 107.0116 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 122.0429 calculate D2E/DX2 analytically ! ! A22 A(2,10,12) 129.0882 calculate D2E/DX2 analytically ! ! A23 A(2,10,14) 108.3464 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 122.4337 calculate D2E/DX2 analytically ! ! A25 A(9,13,15) 116.873 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 116.5737 calculate D2E/DX2 analytically ! ! A27 A(13,15,17) 108.6616 calculate D2E/DX2 analytically ! ! A28 A(13,15,18) 110.3117 calculate D2E/DX2 analytically ! ! A29 A(13,15,19) 102.7403 calculate D2E/DX2 analytically ! ! A30 A(17,15,18) 110.8036 calculate D2E/DX2 analytically ! ! A31 A(17,15,19) 111.9701 calculate D2E/DX2 analytically ! ! A32 A(18,15,19) 112.0278 calculate D2E/DX2 analytically ! ! A33 A(14,16,20) 108.3863 calculate D2E/DX2 analytically ! ! A34 A(14,16,21) 102.688 calculate D2E/DX2 analytically ! ! A35 A(14,16,22) 110.3365 calculate D2E/DX2 analytically ! ! A36 A(20,16,21) 112.0853 calculate D2E/DX2 analytically ! ! A37 A(20,16,22) 110.8581 calculate D2E/DX2 analytically ! ! A38 A(21,16,22) 112.137 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.2614 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -114.2361 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) 116.9401 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) 114.8876 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.3902 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,10) -128.4336 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -115.1597 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) 130.3429 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,10) 1.519 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.2977 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 179.6208 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -113.1703 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,7) 66.7483 calculate D2E/DX2 analytically ! ! D14 D(9,1,4,3) 118.0639 calculate D2E/DX2 analytically ! ! D15 D(9,1,4,7) -62.0176 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,11) 46.6894 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,13) -135.2776 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,11) -51.4945 calculate D2E/DX2 analytically ! ! D19 D(4,1,9,13) 126.5385 calculate D2E/DX2 analytically ! ! D20 D(5,1,9,11) 177.7139 calculate D2E/DX2 analytically ! ! D21 D(5,1,9,13) -4.2531 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -0.2978 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) 179.1185 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,4) 112.0563 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,8) -68.5274 calculate D2E/DX2 analytically ! ! D26 D(10,2,3,4) -120.5225 calculate D2E/DX2 analytically ! ! D27 D(10,2,3,8) 58.8938 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,12) -120.3791 calculate D2E/DX2 analytically ! ! D29 D(1,2,10,14) 63.778 calculate D2E/DX2 analytically ! ! D30 D(3,2,10,12) -20.8073 calculate D2E/DX2 analytically ! ! D31 D(3,2,10,14) 163.3498 calculate D2E/DX2 analytically ! ! D32 D(6,2,10,12) 109.3051 calculate D2E/DX2 analytically ! ! D33 D(6,2,10,14) -66.5378 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,1) 0.3075 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,7) -179.5988 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,1) -179.0156 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,7) 1.0781 calculate D2E/DX2 analytically ! ! D38 D(1,9,13,15) -179.9538 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,15) -1.7073 calculate D2E/DX2 analytically ! ! D40 D(2,10,14,16) -177.1576 calculate D2E/DX2 analytically ! ! D41 D(12,10,14,16) 6.6649 calculate D2E/DX2 analytically ! ! D42 D(9,13,15,17) -74.1066 calculate D2E/DX2 analytically ! ! D43 D(9,13,15,18) 47.5441 calculate D2E/DX2 analytically ! ! D44 D(9,13,15,19) 167.1287 calculate D2E/DX2 analytically ! ! D45 D(10,14,16,20) 74.0241 calculate D2E/DX2 analytically ! ! D46 D(10,14,16,21) -167.2275 calculate D2E/DX2 analytically ! ! D47 D(10,14,16,22) -47.5329 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 0.976925 -0.769677 -0.647415 2 6 0 -0.505020 -1.299237 -0.772641 3 6 0 0.003480 -2.542316 -0.042555 4 6 0 1.264901 -2.095532 0.058029 5 1 0 1.476071 -0.656557 -1.635096 6 1 0 -0.799142 -1.477218 -1.830292 7 1 0 2.187586 -2.447391 0.454643 8 1 0 -0.546913 -3.407160 0.247846 9 6 0 1.211177 0.453146 0.199776 10 6 0 -1.611477 -0.550647 -0.078734 11 8 0 0.816026 0.737068 1.302412 12 8 0 -2.377773 -0.938752 0.765550 13 8 0 2.060311 1.278156 -0.508376 14 8 0 -1.700643 0.707285 -0.636403 15 6 0 2.432055 2.533585 0.120823 16 6 0 -2.678304 1.610367 -0.051192 17 1 0 1.577190 3.214985 0.074629 18 1 0 2.737794 2.362860 1.158599 19 1 0 3.264644 2.878179 -0.501178 20 1 0 -2.295184 1.954997 0.915438 21 1 0 -2.728220 2.419677 -0.786270 22 1 0 -3.641015 1.102616 0.069547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578694 0.000000 3 C 2.110852 1.528674 0.000000 4 C 1.529206 2.111095 1.341982 0.000000 5 H 1.112411 2.254238 2.874161 2.232020 0.000000 6 H 2.248161 1.112120 2.230391 2.865021 2.426558 7 H 2.344132 3.174053 2.241993 1.064168 2.842596 8 H 3.174883 2.342326 1.065467 2.244787 3.899199 9 C 1.505956 2.638517 3.238834 2.553182 2.160640 10 C 2.659172 1.505371 2.564399 3.267863 3.459253 11 O 2.469412 3.193360 3.636417 3.126276 3.317650 12 O 3.644043 2.450140 2.982418 3.886875 4.549159 13 O 2.320922 3.646055 4.363892 3.512159 2.313860 14 O 3.057925 2.339702 3.717069 4.139139 3.598467 15 C 3.690411 4.910724 5.629337 4.774402 3.764858 16 C 4.402362 3.702626 4.943361 5.412438 4.990644 17 H 4.093800 5.042982 5.969658 5.319717 4.233464 18 H 4.021832 5.258943 5.742821 4.822647 4.302738 19 H 4.308353 5.633371 6.342499 5.389757 4.120573 20 H 4.535753 4.079747 5.140761 5.460416 5.248599 21 H 4.890743 4.332797 5.712852 6.086459 5.278237 22 H 5.034370 4.038891 5.155622 5.856304 5.673188 6 7 8 9 10 6 H 0.000000 7 H 3.883646 0.000000 8 H 2.847271 2.905409 0.000000 9 C 3.448024 3.071066 4.242069 0.000000 10 C 2.141583 4.279604 3.065880 3.008745 0.000000 11 O 4.162412 3.569407 4.488244 1.205223 3.075475 12 O 3.085518 4.818211 3.116585 3.890764 1.204430 13 O 4.185215 3.850105 5.414949 1.379547 4.124456 14 O 2.647665 5.124518 4.363674 3.040145 1.378890 15 C 5.507634 4.998132 6.647017 2.413504 5.089446 16 C 4.028601 6.355954 5.459654 4.065736 2.410157 17 H 5.593966 5.707846 6.956624 2.788796 4.936710 18 H 6.015778 4.892524 6.701634 2.626196 5.379189 19 H 6.103310 5.516824 7.388808 3.254051 5.975940 20 H 4.642981 6.299887 5.679336 3.881017 2.781022 21 H 4.471814 7.028042 6.307102 4.512027 3.251238 22 H 4.282660 6.835454 5.472051 4.897197 2.621886 11 12 13 14 15 11 O 0.000000 12 O 3.646498 0.000000 13 O 2.262736 5.121929 0.000000 14 O 3.177029 2.265704 3.806187 0.000000 15 C 2.689828 5.967181 1.452648 4.581261 0.000000 16 C 3.847758 2.693584 4.772195 1.453908 5.195930 17 H 2.868257 5.776906 2.079569 4.187877 1.094182 18 H 2.521323 6.101160 2.101041 5.065835 1.095264 19 H 3.719277 6.928956 2.002634 5.420806 1.094913 20 H 3.363440 2.898805 4.632029 2.078094 4.828350 21 H 4.444711 3.716182 4.930550 2.002664 5.240634 22 H 4.638836 2.499477 5.733230 2.102307 6.239590 16 17 18 19 20 16 C 0.000000 17 H 4.549710 0.000000 18 H 5.600353 1.802252 0.000000 19 H 6.093313 1.814523 1.816035 0.000000 20 H 1.095411 4.158102 5.055328 5.811260 0.000000 21 H 1.094447 4.462087 5.801987 6.017136 1.816386 22 H 1.095080 5.629547 6.592682 7.153075 1.803704 21 22 21 H 0.000000 22 H 1.816664 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.530648 -1.198709 -0.581247 2 6 0 -1.034546 -1.028828 -0.697802 3 6 0 -1.115850 -2.335262 0.091796 4 6 0 0.214625 -2.483695 0.185180 5 1 0 1.018454 -1.360077 -1.567890 6 1 0 -1.387952 -1.106242 -1.749430 7 1 0 0.893228 -3.186982 0.606297 8 1 0 -1.986998 -2.856846 0.414706 9 6 0 1.286797 -0.166715 0.213189 10 6 0 -1.692706 0.159445 -0.048977 11 8 0 1.067935 0.310381 1.298105 12 8 0 -2.542744 0.184989 0.803920 13 8 0 2.404494 0.169466 -0.522260 14 8 0 -1.226349 1.302735 -0.662765 15 6 0 3.296209 1.160703 0.054350 16 6 0 -1.702103 2.568285 -0.128078 17 1 0 2.826868 2.145452 -0.030642 18 1 0 3.506750 0.919217 1.101709 19 1 0 4.189020 1.076849 -0.573894 20 1 0 -1.196524 2.752141 0.826129 21 1 0 -1.399295 3.283907 -0.898796 22 1 0 -2.788674 2.540661 0.005349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113674 0.8211693 0.5649351 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.002779617024 -2.265231878587 -1.098398377864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.955007804803 -1.944203380405 -1.318654323694 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 -2.108651368713 -4.413006021709 0.173469745011 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 0.405581747866 -4.693503548534 0.349939849337 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 1.924599995173 -2.570172983479 -2.962882527756 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 -2.622849630852 -2.090495259676 -3.305943421424 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 1.687956990991 -6.022523029689 1.145734502512 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 -3.754882687995 -5.398656382915 0.783680659382 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 C9 Shell 9 SP 6 bf 21 - 24 2.431693559606 -0.315044827882 0.402868573891 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 C10 Shell 10 SP 6 bf 25 - 28 -3.198749869462 0.301307154426 -0.092553597412 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 O11 Shell 11 SP 6 bf 29 - 32 2.018104719923 0.586535183824 2.453062582290 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 O12 Shell 12 SP 6 bf 33 - 36 -4.805090707874 0.349579433084 1.519187737725 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 O13 Shell 13 SP 6 bf 37 - 40 4.543834273471 0.320245153428 -0.986929002451 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 41 - 44 -2.317463459642 2.461813108025 -1.252443993870 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 C15 Shell 15 SP 6 bf 45 - 48 6.228931820501 2.193410192447 0.102707318874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 -3.216509425301 4.853355436653 -0.242032072543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 5.342005910988 4.054316134528 -0.057905138559 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 H18 Shell 18 S 6 bf 54 - 54 6.626797224125 1.737067630300 2.081928326647 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 55 - 55 7.916100185939 2.034949841509 -1.084501763769 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 56 - 56 -2.261102290287 5.200793255286 1.561158451429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -2.644284035740 6.205685346557 -1.698478155819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -5.269829929672 4.801153662238 0.010107784205 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 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4563820329 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\Correct Files\reactant_opt_pm6_lem215.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=912245. 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) = -0.207250996765 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=1.96D-01 Max=2.75D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.58D-02 Max=2.45D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=6.66D-03 Max=4.97D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.40D-03 Max=1.34D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.79D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.69D-05 Max=2.71D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=7.16D-06 Max=4.14D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.19D-06 Max=9.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.38D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=2.95D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.75D-09 Max=2.29D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.84 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19012 -1.18429 -1.14717 -1.12472 -1.12197 Alpha occ. eigenvalues -- -0.98224 -0.97509 -0.88473 -0.88269 -0.77639 Alpha occ. eigenvalues -- -0.77232 -0.68857 -0.67495 -0.64893 -0.63379 Alpha occ. eigenvalues -- -0.62488 -0.60857 -0.59542 -0.58167 -0.55100 Alpha occ. eigenvalues -- -0.54382 -0.52765 -0.52063 -0.51298 -0.48835 Alpha occ. eigenvalues -- -0.48006 -0.47241 -0.45691 -0.42059 -0.41885 Alpha occ. eigenvalues -- -0.41725 -0.40478 -0.38946 Alpha virt. eigenvalues -- 0.00786 0.01209 0.02517 0.03846 0.04788 Alpha virt. eigenvalues -- 0.07958 0.09287 0.10506 0.11041 0.12107 Alpha virt. eigenvalues -- 0.12914 0.13586 0.15825 0.16607 0.18099 Alpha virt. eigenvalues -- 0.18441 0.18859 0.18946 0.19197 0.19388 Alpha virt. eigenvalues -- 0.19458 0.20509 0.20707 0.20915 0.20981 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19012 -1.18429 -1.14717 -1.12472 -1.12197 1 1 C 1S 0.18290 -0.02876 0.39397 0.08541 0.00317 2 1PX -0.01712 -0.03413 -0.13554 0.03852 0.00208 3 1PY 0.03117 -0.02744 -0.08525 0.01520 0.01934 4 1PZ 0.06684 -0.02488 0.03956 -0.01554 -0.00951 5 2 C 1S 0.17194 0.08121 0.39684 0.02829 0.01531 6 1PX 0.01774 -0.05170 0.10769 0.01151 0.00595 7 1PY 0.01066 0.04094 -0.10396 -0.01174 0.05809 8 1PZ 0.05191 0.03829 0.05717 0.00065 -0.02235 9 3 C 1S 0.12186 0.03335 0.39021 0.02749 -0.04443 10 1PX 0.04409 -0.00730 0.15452 0.01162 -0.00524 11 1PY 0.04668 0.02183 0.09187 0.00670 -0.00774 12 1PZ -0.01613 -0.00430 -0.05894 -0.00634 0.00078 13 4 C 1S 0.12320 0.00305 0.39224 0.03306 -0.03024 14 1PX -0.02890 -0.01509 -0.11959 -0.00274 0.01370 15 1PY 0.05815 -0.00273 0.12339 0.01183 -0.00424 16 1PZ -0.01992 -0.00236 -0.07804 -0.01246 0.00143 17 5 H 1S 0.05156 -0.00829 0.13295 0.05375 0.00495 18 6 H 1S 0.05325 0.02793 0.13580 0.01155 0.01569 19 7 H 1S 0.03100 -0.00238 0.09956 0.00964 -0.00845 20 8 H 1S 0.03053 0.01401 0.09777 0.00672 -0.01668 21 9 C 1S 0.42675 -0.25407 -0.01745 0.09872 0.00219 22 1PX -0.02431 -0.01364 -0.08818 0.23370 0.01502 23 1PY 0.09418 -0.07839 -0.12893 -0.00416 -0.00062 24 1PZ 0.19179 -0.12799 -0.11036 -0.28004 -0.03603 25 10 C 1S 0.27818 0.41565 0.01571 0.00165 0.09530 26 1PX -0.06347 -0.18206 0.12165 -0.01764 0.18181 27 1PY 0.00860 0.05024 -0.09742 -0.02405 0.22654 28 1PZ 0.07510 0.16714 -0.09800 0.01652 -0.21005 29 11 O 1S 0.53403 -0.34287 -0.19221 -0.34201 -0.04878 30 1PX 0.05409 -0.04368 -0.04282 0.03512 -0.00172 31 1PY -0.10950 0.06382 0.00307 0.05782 0.00981 32 1PZ -0.25450 0.15766 0.05780 0.06015 0.01001 33 12 O 1S 0.29888 0.57199 -0.19573 0.03481 -0.31079 34 1PX 0.11983 0.20264 -0.03486 0.00679 -0.04659 35 1PY -0.00186 0.00541 -0.02441 -0.00665 0.06349 36 1PZ -0.11752 -0.20839 0.04287 -0.00745 0.04004 37 13 O 1S 0.17494 -0.14078 -0.14110 0.75659 0.06239 38 1PX -0.07128 0.04192 -0.01711 -0.05409 -0.00575 39 1PY 0.01240 -0.01454 -0.04715 0.05327 0.00393 40 1PZ 0.10354 -0.07436 -0.05725 0.14751 0.00920 41 14 O 1S 0.12668 0.18405 -0.03200 -0.06537 0.76957 42 1PX -0.04183 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0.84513 58 22 H 1S 0.84828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205457 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.215663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145219 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811429 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814809 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 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6.489922 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.482556 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.436953 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.442087 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176954 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.174351 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853387 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847836 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.843526 0.000000 0.000000 0.000000 20 H 0.000000 0.847137 0.000000 0.000000 21 H 0.000000 0.000000 0.845133 0.000000 22 H 0.000000 0.000000 0.000000 0.848275 Mulliken charges: 1 1 C -0.205457 2 C -0.215663 3 C -0.109352 4 C -0.145219 5 H 0.188571 6 H 0.185191 7 H 0.170627 8 H 0.173463 9 C 0.622325 10 C 0.623630 11 O -0.489922 12 O -0.482556 13 O -0.436953 14 O -0.442087 15 C -0.176954 16 C -0.174351 17 H 0.146613 18 H 0.152164 19 H 0.156474 20 H 0.152863 21 H 0.154867 22 H 0.151725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016887 2 C -0.030472 3 C 0.064112 4 C 0.025408 9 C 0.622325 10 C 0.623630 11 O -0.489922 12 O -0.482556 13 O -0.436953 14 O -0.442087 15 C 0.278297 16 C 0.285104 APT charges: 1 1 C -0.334701 2 C -0.352662 3 C -0.106183 4 C -0.160841 5 H 0.179184 6 H 0.176699 7 H 0.206013 8 H 0.205912 9 C 1.383182 10 C 1.367922 11 O -0.775710 12 O -0.788328 13 O -0.836666 14 O -0.820740 15 C -0.116406 16 C -0.104702 17 H 0.134693 18 H 0.148641 19 H 0.156580 20 H 0.139709 21 H 0.147681 22 H 0.150736 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.155517 2 C -0.175963 3 C 0.099729 4 C 0.045172 9 C 1.383182 10 C 1.367922 11 O -0.775710 12 O -0.788328 13 O -0.836666 14 O -0.820740 15 C 0.323507 16 C 0.333424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8012 Y= 0.0591 Z= -2.5725 Tot= 3.1409 N-N= 4.294563820329D+02 E-N=-7.742151546290D+02 KE=-3.970556344057D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190124 -1.008742 2 O -1.184293 -0.975696 3 O -1.147175 -1.103724 4 O -1.124719 -0.921958 5 O -1.121974 -0.923912 6 O -0.982242 -0.921383 7 O -0.975086 -0.919935 8 O -0.884725 -0.870518 9 O -0.882693 -0.867139 10 O -0.776395 -0.707917 11 O -0.772323 -0.716549 12 O -0.688575 -0.641549 13 O -0.674951 -0.582618 14 O -0.648931 -0.586698 15 O -0.633785 -0.524294 16 O -0.624876 -0.520111 17 O -0.608567 -0.491902 18 O -0.595415 -0.521618 19 O -0.581666 -0.514943 20 O -0.551004 -0.501034 21 O -0.543820 -0.495103 22 O -0.527653 -0.467284 23 O -0.520630 -0.461064 24 O -0.512979 -0.447940 25 O -0.488355 -0.427679 26 O -0.480062 -0.390264 27 O -0.472408 -0.401467 28 O -0.456910 -0.433712 29 O -0.420593 -0.289167 30 O -0.418850 -0.299510 31 O -0.417249 -0.287244 32 O -0.404783 -0.265501 33 O -0.389463 -0.364606 34 V 0.007857 -0.280565 35 V 0.012089 -0.231642 36 V 0.025166 -0.210903 37 V 0.038456 -0.208029 38 V 0.047881 -0.197958 39 V 0.079578 -0.226984 40 V 0.092866 -0.218905 41 V 0.105061 -0.187321 42 V 0.110411 -0.179092 43 V 0.121069 -0.144465 44 V 0.129144 -0.122676 45 V 0.135859 -0.172323 46 V 0.158249 -0.123502 47 V 0.166068 -0.099669 48 V 0.180993 -0.228369 49 V 0.184411 -0.237106 50 V 0.188586 -0.246459 51 V 0.189457 -0.242458 52 V 0.191975 -0.221587 53 V 0.193877 -0.252850 54 V 0.194580 -0.234041 55 V 0.205088 -0.266056 56 V 0.207069 -0.245494 57 V 0.209148 -0.271571 58 V 0.209811 -0.231962 Total kinetic energy from orbitals=-3.970556344057D+01 Exact polarizability: 92.191 5.736 74.151 -13.875 -1.064 61.173 Approx polarizability: 65.966 4.943 50.013 -16.190 -0.129 52.441 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 --- -1.1765 -0.7960 -0.3749 0.0098 0.1551 0.6600 Low frequencies --- 19.1478 34.1162 46.6592 Diagonal vibrational polarizability: 55.5616415 58.7503012 42.7029024 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 -- 19.1477 34.1162 46.6592 Red. masses -- 5.3500 1.0434 7.0016 Frc consts -- 0.0012 0.0007 0.0090 IR Inten -- 0.4123 0.0841 3.9122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.05 0.00 0.00 0.00 -0.01 0.03 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 3 6 0.04 0.01 -0.03 0.00 0.00 0.00 0.05 -0.01 0.08 4 6 0.05 0.04 -0.07 0.00 0.00 0.00 0.06 0.06 0.08 5 1 -0.03 0.10 -0.07 0.00 0.00 0.00 -0.02 -0.01 0.00 6 1 -0.04 0.04 0.01 0.00 0.00 0.00 -0.03 -0.12 0.02 7 1 0.08 0.05 -0.11 0.00 0.00 0.00 0.09 0.11 0.11 8 1 0.07 -0.02 -0.01 0.00 0.00 0.01 0.07 -0.03 0.12 9 6 0.00 0.06 -0.04 0.00 0.00 0.00 -0.03 0.10 -0.07 10 6 -0.02 0.00 0.05 0.00 0.00 0.00 -0.09 -0.05 -0.05 11 8 -0.09 0.19 -0.12 0.00 0.00 0.00 -0.10 0.26 -0.15 12 8 0.09 -0.03 0.15 0.01 0.01 0.01 -0.28 -0.09 -0.24 13 8 0.14 -0.14 0.08 0.00 0.00 0.00 0.06 -0.08 -0.01 14 8 -0.18 0.01 -0.06 -0.01 0.00 -0.01 0.11 -0.03 0.15 15 6 0.19 -0.21 0.12 0.01 -0.02 0.02 0.09 -0.09 -0.04 16 6 -0.20 0.00 -0.04 -0.02 0.00 -0.03 0.16 -0.04 0.24 17 1 0.32 -0.16 0.00 -0.19 -0.07 0.56 0.05 -0.09 0.12 18 1 0.04 -0.17 0.16 0.43 -0.37 -0.14 0.23 -0.19 -0.09 19 1 0.26 -0.36 0.23 -0.20 0.37 -0.33 0.01 0.00 -0.17 20 1 -0.10 0.06 -0.10 -0.04 0.01 -0.02 0.24 -0.12 0.22 21 1 -0.34 0.00 -0.09 -0.01 0.00 -0.02 0.13 -0.01 0.26 22 1 -0.18 -0.07 0.09 -0.02 0.00 -0.05 0.17 -0.02 0.32 4 5 6 A A A Frequencies -- 56.8441 74.2258 98.0076 Red. masses -- 1.0968 3.9895 3.6273 Frc consts -- 0.0021 0.0130 0.0205 IR Inten -- 0.0369 0.6393 0.1712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 0.02 0.05 -0.05 0.06 -0.12 2 6 0.00 -0.01 -0.01 0.03 0.05 0.01 -0.07 -0.03 0.11 3 6 0.00 -0.01 -0.01 -0.01 0.05 0.01 0.12 -0.01 0.16 4 6 0.00 -0.01 0.00 -0.01 0.03 0.04 0.14 0.01 -0.14 5 1 0.00 0.00 0.00 0.03 0.00 0.05 -0.15 0.19 -0.19 6 1 0.00 0.00 -0.01 0.07 0.05 0.00 -0.21 -0.13 0.16 7 1 -0.01 -0.01 0.00 -0.03 0.02 0.06 0.25 0.00 -0.31 8 1 0.00 -0.01 -0.01 -0.03 0.06 -0.02 0.20 -0.03 0.35 9 6 -0.01 0.00 0.00 0.09 -0.02 0.04 -0.03 0.01 -0.06 10 6 0.01 0.00 0.00 -0.04 0.03 -0.03 -0.05 0.01 0.06 11 8 -0.02 0.00 0.00 0.20 -0.10 0.10 -0.01 -0.12 0.00 12 8 0.02 0.00 0.01 -0.16 -0.04 -0.14 -0.11 0.09 0.00 13 8 -0.01 0.01 0.01 0.02 0.00 -0.04 -0.04 0.09 -0.04 14 8 0.00 -0.01 -0.02 -0.02 0.06 0.07 0.04 -0.05 0.03 15 6 -0.03 0.02 0.02 0.12 -0.07 -0.07 0.02 -0.06 0.13 16 6 0.06 0.00 0.00 -0.24 0.03 -0.03 0.05 0.02 -0.12 17 1 -0.05 0.01 0.04 0.21 -0.04 -0.07 0.15 0.00 0.16 18 1 -0.01 0.01 0.01 0.12 -0.08 -0.07 -0.11 -0.16 0.14 19 1 -0.03 0.05 0.00 0.11 -0.16 -0.08 0.08 -0.12 0.22 20 1 0.52 0.21 -0.28 -0.07 0.28 -0.17 0.04 0.12 -0.14 21 1 -0.43 -0.07 -0.26 -0.59 -0.01 -0.20 0.07 -0.07 -0.20 22 1 0.13 -0.12 0.55 -0.20 -0.22 0.22 0.05 0.05 -0.13 7 8 9 A A A Frequencies -- 136.6755 166.4549 178.9952 Red. masses -- 4.1367 4.0383 4.8224 Frc consts -- 0.0455 0.0659 0.0910 IR Inten -- 6.2810 4.4177 2.3643 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.05 0.03 -0.09 -0.08 0.00 -0.05 0.01 2 6 0.02 0.03 0.06 0.03 -0.01 -0.03 0.02 -0.02 -0.06 3 6 0.01 0.02 0.04 -0.01 0.12 0.20 -0.06 -0.02 -0.06 4 6 0.01 -0.09 -0.10 -0.01 0.04 0.13 -0.06 0.01 0.09 5 1 -0.02 -0.02 -0.08 0.01 -0.22 -0.06 0.05 -0.16 0.06 6 1 -0.04 0.04 0.08 -0.03 -0.15 0.00 0.02 0.05 -0.06 7 1 0.00 -0.16 -0.21 -0.03 0.06 0.21 -0.10 0.05 0.22 8 1 0.00 0.07 0.11 -0.03 0.26 0.38 -0.09 -0.02 -0.15 9 6 0.03 -0.09 -0.03 0.03 -0.07 -0.13 -0.07 0.06 -0.06 10 6 0.06 0.05 0.07 0.06 0.03 -0.10 0.12 -0.02 0.04 11 8 -0.09 0.01 -0.10 -0.02 -0.12 -0.11 -0.09 0.07 -0.07 12 8 -0.03 0.05 -0.02 0.08 -0.01 -0.07 0.11 -0.04 0.03 13 8 0.13 -0.18 0.08 0.04 0.03 -0.07 -0.14 0.16 -0.11 14 8 0.14 0.06 0.15 -0.06 0.09 -0.08 0.25 0.00 0.18 15 6 -0.14 0.13 -0.03 -0.06 0.01 0.15 0.03 -0.11 0.08 16 6 -0.14 0.04 -0.06 -0.08 -0.01 0.16 -0.10 -0.02 -0.08 17 1 -0.42 -0.01 -0.11 -0.07 0.00 0.17 0.26 0.00 0.16 18 1 -0.05 0.28 -0.01 -0.20 -0.08 0.16 -0.11 -0.28 0.07 19 1 -0.13 0.32 -0.04 0.04 0.08 0.27 0.07 -0.23 0.14 20 1 -0.21 0.28 -0.07 -0.04 -0.15 0.16 -0.22 0.27 -0.08 21 1 -0.25 -0.01 -0.15 -0.16 0.13 0.26 -0.23 -0.09 -0.19 22 1 -0.14 -0.15 -0.10 -0.07 -0.08 0.22 -0.11 -0.27 -0.15 10 11 12 A A A Frequencies -- 223.6774 276.1567 291.4188 Red. masses -- 4.6497 5.3597 4.4757 Frc consts -- 0.1371 0.2408 0.2239 IR Inten -- 2.5039 21.6495 11.4447 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.02 -0.10 0.13 -0.13 0.15 -0.06 2 6 0.05 -0.02 0.01 0.02 -0.05 0.14 -0.15 -0.08 -0.09 3 6 0.11 0.00 0.08 -0.01 -0.17 -0.06 0.01 -0.06 -0.05 4 6 0.12 -0.05 -0.08 -0.01 -0.23 -0.09 0.03 0.19 0.07 5 1 0.09 0.12 0.00 -0.01 -0.05 0.09 -0.13 0.15 -0.06 6 1 0.02 -0.13 0.03 0.07 0.00 0.11 -0.18 -0.12 -0.07 7 1 0.15 -0.09 -0.20 -0.04 -0.36 -0.28 0.12 0.38 0.23 8 1 0.13 0.04 0.20 -0.02 -0.23 -0.18 0.08 -0.21 -0.10 9 6 -0.11 0.01 0.13 0.04 -0.02 0.01 -0.04 0.06 -0.02 10 6 0.09 0.04 -0.09 0.03 0.03 0.00 -0.02 -0.04 -0.07 11 8 -0.21 -0.03 0.12 0.14 0.18 -0.06 0.11 -0.03 0.05 12 8 0.10 0.09 -0.08 -0.04 0.27 -0.06 0.07 0.18 0.02 13 8 -0.16 -0.02 0.07 -0.03 0.07 -0.09 0.06 -0.10 0.04 14 8 0.04 0.09 -0.07 -0.01 0.02 -0.10 0.14 -0.07 -0.02 15 6 0.05 -0.09 -0.19 -0.05 -0.01 0.11 -0.05 0.02 0.01 16 6 -0.09 -0.02 0.11 -0.07 -0.08 0.11 -0.08 -0.18 0.06 17 1 0.17 -0.04 -0.19 0.00 0.01 0.15 -0.17 -0.04 -0.03 18 1 0.23 -0.03 -0.21 -0.20 -0.12 0.12 -0.03 0.08 0.02 19 1 -0.08 -0.26 -0.36 0.03 0.01 0.22 -0.04 0.10 0.02 20 1 -0.08 -0.09 0.12 -0.05 -0.20 0.12 -0.12 -0.17 0.08 21 1 -0.20 0.12 0.19 -0.17 0.07 0.22 -0.24 -0.05 0.13 22 1 -0.08 -0.17 0.15 -0.07 -0.18 0.17 -0.08 -0.40 0.09 13 14 15 A A A Frequencies -- 339.2287 370.8026 445.1101 Red. masses -- 5.7551 3.4196 4.9127 Frc consts -- 0.3902 0.2770 0.5735 IR Inten -- 14.1371 2.0540 5.3616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 0.03 -0.02 0.02 0.15 0.00 -0.04 2 6 0.00 0.00 -0.05 0.04 -0.01 0.03 0.18 0.19 -0.04 3 6 0.04 0.06 0.09 0.15 -0.14 -0.14 0.06 0.25 -0.06 4 6 0.05 0.00 -0.10 0.15 0.06 0.16 0.04 0.08 0.00 5 1 0.02 0.19 0.00 0.01 -0.11 0.02 0.21 -0.03 0.00 6 1 -0.03 -0.14 -0.03 0.03 0.09 0.02 0.25 0.38 -0.08 7 1 0.10 -0.04 -0.25 0.20 0.24 0.40 -0.07 0.02 0.07 8 1 0.06 0.14 0.27 0.19 -0.36 -0.41 -0.02 0.41 -0.01 9 6 -0.10 0.01 0.09 -0.02 -0.02 -0.03 0.01 -0.03 0.04 10 6 0.04 0.02 -0.09 0.01 0.04 0.04 -0.01 -0.03 0.14 11 8 0.24 0.19 0.08 -0.04 -0.07 -0.02 -0.03 0.01 0.01 12 8 0.10 -0.20 -0.03 -0.03 0.06 -0.01 -0.11 0.11 0.05 13 8 -0.14 -0.15 -0.06 -0.04 -0.08 -0.06 -0.08 -0.07 -0.07 14 8 0.03 0.07 0.01 -0.08 0.09 0.03 -0.01 -0.16 -0.03 15 6 -0.25 -0.13 0.07 -0.11 -0.08 0.01 -0.13 -0.10 0.00 16 6 0.02 0.09 -0.03 0.00 0.15 0.00 0.02 -0.20 0.00 17 1 -0.33 -0.16 0.08 -0.15 -0.09 0.02 -0.15 -0.11 0.02 18 1 -0.38 -0.16 0.09 -0.17 -0.10 0.02 -0.21 -0.14 0.01 19 1 -0.16 -0.02 0.20 -0.06 0.00 0.07 -0.07 -0.03 0.08 20 1 0.00 0.12 -0.03 0.02 0.16 -0.01 0.02 -0.24 0.00 21 1 0.04 0.06 -0.05 0.07 0.09 -0.04 -0.02 -0.14 0.04 22 1 0.02 0.09 -0.05 0.00 0.24 0.00 0.01 -0.22 0.02 16 17 18 A A A Frequencies -- 555.5761 629.1953 665.1639 Red. masses -- 5.6212 5.7371 6.1844 Frc consts -- 1.0223 1.3382 1.6121 IR Inten -- 13.8448 2.9453 7.1800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.13 0.04 0.00 0.14 0.26 0.04 0.03 0.10 2 6 0.00 0.10 0.26 -0.02 0.06 0.07 0.13 -0.04 -0.02 3 6 -0.07 -0.06 -0.01 0.02 0.02 0.02 -0.03 0.00 0.03 4 6 -0.05 0.08 0.00 0.02 0.00 -0.01 -0.04 -0.11 0.00 5 1 -0.25 0.16 -0.04 -0.09 0.18 0.18 0.23 -0.19 0.22 6 1 -0.19 0.26 0.28 0.31 -0.13 -0.03 0.23 -0.03 -0.05 7 1 0.02 0.11 -0.07 0.03 -0.18 -0.34 -0.09 -0.35 -0.33 8 1 -0.06 -0.23 -0.29 0.03 -0.08 -0.11 -0.11 0.15 0.06 9 6 0.00 0.07 -0.05 0.18 0.03 0.06 -0.24 0.47 -0.23 10 6 0.27 0.13 0.21 -0.26 0.04 -0.22 0.06 -0.09 0.01 11 8 -0.04 -0.06 0.01 -0.18 -0.08 0.02 0.02 -0.13 0.09 12 8 -0.04 -0.20 -0.10 0.05 -0.06 0.09 0.02 0.06 -0.04 13 8 0.03 -0.03 -0.04 0.10 -0.03 -0.22 0.10 -0.10 -0.03 14 8 0.07 0.03 -0.21 0.11 0.02 -0.01 -0.07 -0.02 0.06 15 6 -0.02 -0.01 0.00 -0.04 -0.04 -0.01 -0.02 -0.01 -0.01 16 6 0.01 -0.09 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.01 17 1 -0.06 -0.03 0.00 -0.15 -0.08 0.06 -0.09 -0.05 0.00 18 1 -0.06 -0.03 0.00 -0.24 -0.17 0.01 -0.07 -0.05 0.00 19 1 0.01 0.05 0.04 0.14 0.22 0.22 0.05 0.12 0.07 20 1 0.00 -0.23 0.03 -0.03 -0.03 0.01 0.01 0.07 -0.01 21 1 -0.11 0.13 0.17 -0.07 0.06 0.04 0.07 -0.09 -0.08 22 1 0.01 -0.25 0.01 0.01 -0.12 -0.01 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 698.6547 813.3584 843.6888 Red. masses -- 5.8067 4.0973 2.0729 Frc consts -- 1.6700 1.5970 0.8694 IR Inten -- 42.4829 21.2926 79.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.00 0.20 0.00 -0.17 -0.09 0.06 0.06 2 6 0.02 -0.16 -0.06 0.18 -0.01 0.23 0.04 0.06 0.03 3 6 -0.14 -0.08 0.06 -0.14 -0.09 0.09 0.02 0.07 0.04 4 6 -0.10 0.15 -0.09 -0.11 0.14 -0.09 0.02 0.04 0.07 5 1 0.10 0.31 0.00 0.20 0.04 -0.16 -0.20 0.00 0.01 6 1 -0.01 -0.17 -0.04 0.28 -0.22 0.18 0.08 -0.04 0.00 7 1 -0.02 0.23 -0.08 -0.07 0.29 0.12 0.09 -0.27 -0.57 8 1 -0.08 -0.04 0.26 -0.13 -0.42 -0.42 -0.04 -0.17 -0.53 9 6 0.20 -0.05 0.15 -0.02 0.02 -0.03 0.00 -0.08 -0.04 10 6 0.25 -0.16 0.09 -0.13 -0.01 -0.13 0.04 -0.04 -0.05 11 8 -0.11 0.03 0.06 0.03 0.00 -0.01 0.02 -0.02 -0.08 12 8 0.05 0.10 -0.14 0.03 0.00 0.03 0.06 0.02 -0.06 13 8 0.05 0.00 -0.15 -0.04 0.00 0.06 -0.04 0.02 0.06 14 8 -0.16 -0.05 0.11 0.02 0.00 0.02 -0.06 -0.04 0.07 15 6 -0.02 -0.03 -0.02 -0.05 -0.04 -0.01 -0.01 0.00 0.01 16 6 -0.02 0.05 0.02 0.00 0.01 0.00 0.00 -0.04 0.01 17 1 -0.10 -0.05 0.04 -0.01 -0.02 -0.02 0.05 0.02 -0.03 18 1 -0.18 -0.12 0.00 0.02 0.01 -0.01 0.09 0.06 0.00 19 1 0.11 0.16 0.17 -0.09 -0.11 -0.07 -0.10 -0.14 -0.11 20 1 0.04 0.15 -0.03 0.00 0.00 0.00 0.03 0.04 -0.03 21 1 0.17 -0.21 -0.17 0.00 0.00 0.00 0.11 -0.21 -0.13 22 1 -0.01 0.28 0.00 0.00 0.02 0.01 0.00 0.11 0.00 22 23 24 A A A Frequencies -- 880.1981 894.7302 965.7993 Red. masses -- 1.6342 1.6689 2.3661 Frc consts -- 0.7460 0.7872 1.3003 IR Inten -- 17.6617 5.9307 12.4645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 0.05 -0.02 -0.03 -0.04 -0.01 0.04 0.14 2 6 0.08 0.05 0.07 -0.03 0.03 0.02 0.00 -0.04 -0.13 3 6 0.00 -0.05 -0.04 0.04 0.12 0.05 -0.01 0.05 0.15 4 6 0.00 -0.08 -0.04 0.01 -0.12 -0.05 0.00 -0.03 -0.14 5 1 -0.26 0.28 -0.09 -0.13 0.15 -0.11 0.15 0.00 0.20 6 1 0.30 0.19 -0.04 -0.30 -0.17 0.12 0.35 0.03 -0.22 7 1 0.08 0.32 0.49 -0.13 0.10 0.55 0.11 0.33 0.28 8 1 -0.08 0.34 0.39 -0.05 -0.14 -0.58 0.09 -0.39 -0.32 9 6 -0.01 -0.02 -0.03 -0.01 0.03 0.03 0.03 0.00 -0.04 10 6 -0.01 -0.02 -0.05 0.01 0.01 -0.03 0.02 -0.04 0.08 11 8 0.01 -0.02 -0.05 -0.02 0.02 0.05 0.01 -0.03 -0.06 12 8 0.04 0.01 -0.03 0.03 0.00 -0.03 -0.05 0.00 0.03 13 8 -0.02 0.00 0.03 0.03 -0.01 -0.04 -0.01 0.01 0.04 14 8 -0.02 -0.01 0.03 -0.03 -0.02 0.03 0.03 0.00 -0.04 15 6 -0.01 0.00 0.01 0.03 0.02 -0.01 -0.05 -0.02 0.01 16 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.01 0.07 -0.01 17 1 0.03 0.01 -0.01 -0.02 -0.01 0.02 0.05 0.02 -0.03 18 1 0.05 0.03 0.00 -0.06 -0.04 0.00 0.09 0.05 0.00 19 1 -0.06 -0.08 -0.06 0.10 0.13 0.09 -0.14 -0.19 -0.13 20 1 0.02 0.02 -0.01 0.02 0.01 -0.02 -0.04 -0.01 0.03 21 1 0.05 -0.10 -0.06 0.06 -0.13 -0.07 -0.11 0.23 0.13 22 1 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.12 -0.01 25 26 27 A A A Frequencies -- 986.5529 1000.8298 1041.9908 Red. masses -- 2.7330 1.8155 1.1593 Frc consts -- 1.5672 1.0715 0.7416 IR Inten -- 38.6236 2.4869 3.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 -0.13 0.04 0.07 -0.01 -0.02 0.03 0.01 2 6 0.17 0.00 -0.07 0.01 -0.08 0.02 0.04 0.01 -0.02 3 6 -0.01 -0.07 0.09 0.02 0.05 -0.06 0.00 -0.04 -0.01 4 6 -0.02 -0.07 0.10 0.00 -0.04 0.06 -0.01 -0.03 -0.01 5 1 -0.12 0.19 -0.15 -0.21 0.42 -0.18 0.25 -0.31 0.20 6 1 0.28 0.12 -0.12 -0.18 -0.35 0.10 -0.37 -0.34 0.15 7 1 0.30 0.04 -0.25 -0.28 -0.31 0.07 0.38 0.31 -0.08 8 1 -0.28 0.14 -0.33 -0.18 0.33 -0.12 -0.29 0.37 -0.14 9 6 -0.07 -0.06 0.05 0.07 0.03 -0.02 0.04 0.01 0.00 10 6 -0.03 -0.07 0.04 0.00 -0.08 0.03 -0.01 0.04 0.00 11 8 -0.01 0.03 0.04 0.00 -0.01 -0.03 0.00 0.00 0.00 12 8 -0.04 0.01 0.04 -0.02 0.00 0.02 -0.01 0.00 0.01 13 8 0.00 -0.03 -0.06 0.01 0.03 0.04 0.01 0.02 0.01 14 8 0.04 -0.01 -0.04 0.03 -0.03 -0.04 0.00 0.01 0.01 15 6 0.10 0.06 0.00 -0.08 -0.06 0.00 -0.03 -0.02 0.00 16 6 0.00 0.09 -0.01 -0.01 0.11 0.01 0.00 -0.03 -0.01 17 1 -0.05 -0.01 0.04 0.02 -0.01 -0.04 0.01 0.00 -0.02 18 1 -0.09 -0.04 0.01 0.07 0.04 -0.01 0.04 0.03 0.00 19 1 0.20 0.27 0.17 -0.15 -0.19 -0.13 -0.07 -0.08 -0.06 20 1 -0.03 -0.05 0.03 -0.03 -0.01 0.03 0.01 -0.03 -0.01 21 1 -0.13 0.29 0.16 -0.10 0.23 0.12 0.02 -0.03 -0.01 22 1 0.01 -0.12 0.01 0.00 -0.07 0.01 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 1066.1745 1068.2693 1069.8883 Red. masses -- 1.7348 1.2886 2.2004 Frc consts -- 1.1619 0.8664 1.4840 IR Inten -- 14.0766 4.5502 11.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 0.00 0.00 -0.02 -0.03 0.04 -0.08 2 6 -0.03 -0.01 0.06 0.00 0.01 -0.02 0.05 0.04 -0.09 3 6 0.00 0.05 -0.04 0.00 -0.01 0.01 0.00 -0.08 0.06 4 6 0.01 0.05 -0.04 0.00 -0.01 0.01 -0.03 -0.07 0.05 5 1 0.03 -0.11 0.07 -0.03 0.05 -0.03 -0.03 0.07 -0.07 6 1 -0.04 -0.04 0.05 0.01 0.05 -0.02 -0.02 0.13 -0.06 7 1 0.06 0.11 -0.01 0.02 0.00 -0.02 -0.16 -0.21 0.05 8 1 -0.02 0.10 -0.01 0.00 -0.02 -0.01 0.13 -0.28 0.09 9 6 -0.04 -0.03 0.00 0.01 0.00 0.01 0.08 0.05 0.01 10 6 0.01 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.06 0.01 11 8 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 12 8 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 8 -0.04 -0.03 -0.01 0.05 -0.03 0.02 0.04 0.07 0.01 14 8 0.05 -0.07 0.02 0.01 0.01 0.01 0.01 0.07 0.06 15 6 0.06 0.04 0.02 -0.09 0.08 -0.06 -0.06 -0.10 0.00 16 6 -0.12 0.09 -0.06 -0.02 -0.01 -0.02 -0.04 -0.10 -0.10 17 1 -0.05 -0.02 -0.01 0.54 0.36 0.33 -0.17 -0.14 -0.15 18 1 -0.01 0.03 0.02 -0.19 -0.49 -0.13 0.12 0.20 0.03 19 1 0.07 0.11 0.04 -0.02 -0.31 0.06 -0.11 -0.03 -0.11 20 1 0.32 -0.60 -0.11 0.08 -0.14 -0.03 0.27 -0.50 -0.12 21 1 0.11 0.25 0.22 0.04 0.02 0.04 0.13 0.06 0.12 22 1 -0.03 0.41 0.32 0.00 0.10 0.07 0.00 0.32 0.24 31 32 33 A A A Frequencies -- 1093.2538 1103.7591 1116.6280 Red. masses -- 1.8040 1.9084 2.0992 Frc consts -- 1.2704 1.3699 1.5421 IR Inten -- 15.9035 2.4418 53.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 -0.04 0.10 -0.05 0.06 -0.02 0.07 0.00 2 6 -0.11 -0.01 0.03 -0.07 -0.09 -0.03 0.02 -0.01 -0.02 3 6 -0.01 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.01 -0.02 0.01 0.02 0.03 0.02 -0.01 -0.03 0.01 5 1 -0.30 -0.14 -0.16 -0.06 0.63 -0.14 0.24 0.06 0.12 6 1 0.18 0.58 -0.11 0.29 -0.19 -0.12 0.05 -0.10 -0.02 7 1 0.41 0.25 -0.19 0.19 0.11 -0.12 -0.09 -0.07 0.06 8 1 -0.20 0.19 -0.19 -0.28 0.29 -0.22 0.05 -0.06 0.03 9 6 0.06 0.06 0.01 -0.06 -0.02 -0.02 -0.05 -0.05 0.00 10 6 0.00 -0.03 -0.02 0.01 0.06 0.04 0.00 0.06 0.01 11 8 -0.01 0.02 0.05 0.01 -0.02 -0.03 0.01 -0.01 -0.04 12 8 0.02 0.00 -0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.02 13 8 0.06 0.06 0.02 -0.02 -0.01 0.00 0.04 0.08 0.08 14 8 0.02 -0.04 -0.02 -0.01 0.11 0.01 0.07 -0.06 -0.08 15 6 -0.07 -0.09 -0.03 0.04 0.01 -0.01 -0.01 -0.08 -0.11 16 6 -0.03 0.05 0.03 0.00 -0.12 -0.03 -0.09 0.04 0.11 17 1 -0.06 -0.06 -0.05 -0.06 -0.03 0.00 -0.15 -0.10 0.09 18 1 0.02 0.05 -0.01 -0.04 -0.01 0.01 -0.28 -0.17 -0.04 19 1 -0.06 -0.03 -0.04 0.07 0.10 0.06 0.24 0.29 0.24 20 1 0.01 0.06 0.00 0.08 -0.06 -0.06 0.08 0.20 -0.04 21 1 0.04 -0.06 -0.04 0.10 -0.14 -0.04 0.23 -0.40 -0.22 22 1 -0.02 0.08 0.01 0.01 0.17 0.04 -0.07 0.37 0.01 34 35 36 A A A Frequencies -- 1121.9565 1158.2916 1167.1382 Red. masses -- 1.8842 1.9583 1.8105 Frc consts -- 1.3974 1.5480 1.4531 IR Inten -- 77.9798 78.1723 88.3178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.03 -0.08 0.05 -0.03 0.07 -0.04 2 6 -0.02 0.01 0.02 0.04 0.07 -0.04 -0.07 -0.06 0.08 3 6 0.00 0.01 -0.02 -0.03 0.00 -0.02 0.03 0.00 0.01 4 6 0.00 0.01 -0.01 -0.04 -0.01 0.04 0.03 0.01 0.00 5 1 -0.04 -0.05 0.01 0.10 0.62 -0.04 0.62 0.02 0.28 6 1 -0.05 -0.02 0.03 -0.27 -0.11 0.08 0.19 0.34 -0.05 7 1 0.04 0.05 0.00 0.31 0.20 -0.16 -0.23 -0.18 0.12 8 1 0.02 0.00 0.03 0.20 -0.27 0.17 -0.18 0.23 -0.17 9 6 -0.02 -0.02 -0.01 -0.11 -0.04 0.01 -0.12 -0.09 0.04 10 6 0.01 -0.03 -0.01 0.01 0.09 -0.02 0.00 0.00 -0.01 11 8 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.03 0.01 -0.03 0.01 0.00 -0.01 0.02 0.00 -0.02 13 8 0.02 0.07 0.10 0.09 0.04 -0.05 0.09 0.04 -0.05 14 8 -0.06 0.02 0.07 -0.02 -0.11 0.02 -0.02 0.01 0.02 15 6 -0.01 -0.08 -0.13 -0.04 -0.03 0.02 -0.05 -0.03 0.02 16 6 0.08 -0.01 -0.09 0.00 0.07 0.01 0.02 -0.01 -0.02 17 1 -0.18 -0.12 0.11 0.09 0.02 -0.10 0.13 0.05 -0.09 18 1 -0.35 -0.21 -0.04 0.19 0.12 -0.01 0.19 0.10 -0.01 19 1 0.27 0.32 0.27 -0.08 -0.04 -0.08 -0.07 -0.03 -0.07 20 1 -0.08 -0.19 0.05 -0.05 -0.08 0.05 -0.02 -0.05 0.01 21 1 -0.22 0.38 0.21 -0.06 0.06 0.01 -0.04 0.08 0.04 22 1 0.06 -0.38 -0.01 0.00 -0.18 0.00 0.02 -0.09 0.00 37 38 39 A A A Frequencies -- 1185.0885 1193.5741 1209.5472 Red. masses -- 1.3568 3.3675 2.8465 Frc consts -- 1.1227 2.8266 2.4536 IR Inten -- 11.7174 255.8395 69.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.04 0.03 0.02 -0.03 -0.05 -0.14 0.10 2 6 0.00 0.02 -0.03 -0.08 0.02 -0.06 0.08 0.10 -0.07 3 6 0.00 -0.06 0.06 0.02 -0.13 0.07 0.02 -0.14 0.08 4 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.08 0.19 -0.12 5 1 0.26 0.34 0.08 -0.02 -0.05 -0.04 -0.43 -0.10 -0.12 6 1 -0.57 0.62 0.12 0.41 -0.12 -0.17 -0.21 -0.10 0.05 7 1 -0.05 -0.06 0.01 -0.25 -0.21 0.11 -0.48 -0.24 0.14 8 1 -0.12 0.06 -0.07 -0.30 0.27 -0.18 -0.30 0.30 -0.16 9 6 0.04 0.02 -0.02 0.08 0.05 -0.02 -0.08 -0.03 0.02 10 6 -0.03 -0.03 -0.03 0.04 0.30 -0.03 -0.01 -0.04 0.01 11 8 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 12 8 0.02 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 13 8 -0.06 -0.03 0.03 -0.07 -0.04 0.02 0.08 0.05 -0.02 14 8 0.01 0.00 0.00 -0.05 -0.19 0.06 0.02 0.01 -0.02 15 6 0.04 0.03 0.00 0.03 0.03 0.00 -0.04 -0.04 -0.01 16 6 0.00 0.01 0.01 0.01 0.10 0.00 -0.01 -0.01 0.01 17 1 -0.08 -0.02 0.05 -0.08 -0.03 0.05 0.09 0.02 -0.09 18 1 -0.10 -0.05 0.01 -0.08 -0.04 0.01 0.12 0.03 -0.02 19 1 0.03 0.00 0.02 0.01 -0.04 0.01 0.01 0.08 0.02 20 1 -0.01 0.02 0.00 -0.13 -0.28 0.14 0.05 0.07 -0.04 21 1 0.00 -0.01 -0.01 -0.08 -0.03 -0.09 0.03 0.00 0.02 22 1 0.00 0.02 0.00 0.01 -0.34 0.07 -0.01 0.06 -0.03 40 41 42 A A A Frequencies -- 1237.9901 1238.4842 1247.4636 Red. masses -- 1.0570 1.0568 1.0746 Frc consts -- 0.9545 0.9550 0.9853 IR Inten -- 38.2576 25.7416 16.0495 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 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 15 6 0.00 0.01 0.00 -0.03 0.05 -0.03 0.02 0.00 -0.02 16 6 -0.05 0.00 -0.04 0.01 0.00 0.01 -0.03 -0.02 0.04 17 1 -0.05 -0.02 0.00 -0.36 -0.13 0.09 -0.07 -0.01 0.29 18 1 0.08 -0.02 -0.02 0.53 -0.08 -0.15 -0.12 0.22 0.07 19 1 0.04 -0.06 0.07 0.29 -0.45 0.48 -0.03 -0.14 -0.05 20 1 0.02 0.38 -0.11 0.01 -0.05 0.01 0.54 0.16 -0.31 21 1 0.65 0.05 0.29 -0.10 0.00 -0.04 0.01 0.21 0.24 22 1 0.04 -0.39 0.40 -0.01 0.06 -0.07 -0.08 -0.08 -0.53 43 44 45 A A A Frequencies -- 1247.5500 1296.3736 1324.6316 Red. masses -- 1.0853 2.2483 2.7979 Frc consts -- 0.9952 2.2262 2.8925 IR Inten -- 57.1025 55.4825 61.2882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.12 -0.06 0.20 0.15 0.00 2 6 0.01 0.00 0.00 -0.11 0.21 0.04 -0.13 0.18 -0.04 3 6 0.00 0.00 0.00 0.02 -0.05 0.01 0.02 -0.09 0.05 4 6 0.00 0.01 -0.01 0.01 0.01 0.02 -0.05 -0.08 0.04 5 1 0.02 0.02 0.01 0.55 0.39 0.19 -0.21 -0.23 -0.12 6 1 0.00 -0.02 0.00 0.31 -0.40 -0.08 0.01 -0.15 -0.04 7 1 -0.02 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 0.03 8 1 0.00 0.00 0.00 -0.03 0.03 0.00 -0.06 0.01 0.03 9 6 -0.02 -0.01 0.00 0.09 0.06 -0.01 -0.08 -0.05 0.01 10 6 0.00 -0.01 0.00 0.02 -0.12 0.02 0.01 -0.07 0.02 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 12 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.02 0.00 -0.03 13 8 0.02 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.03 -0.02 14 8 0.01 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.02 -0.01 15 6 0.03 -0.01 -0.05 0.01 0.01 0.01 -0.03 -0.03 -0.01 16 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 17 1 -0.14 -0.02 0.62 -0.12 -0.06 -0.10 0.32 0.15 0.17 18 1 -0.23 0.48 0.14 -0.10 -0.17 -0.01 0.26 0.34 0.01 19 1 -0.05 -0.31 -0.09 -0.05 -0.08 -0.07 0.14 0.25 0.20 20 1 -0.25 -0.07 0.14 -0.07 0.09 0.02 -0.14 0.23 0.02 21 1 0.01 -0.09 -0.10 -0.04 0.06 0.04 -0.11 0.18 0.14 22 1 0.04 0.04 0.26 0.01 0.15 0.07 0.01 0.29 0.09 46 47 48 A A A Frequencies -- 1334.2083 1337.4276 1717.5568 Red. masses -- 1.2128 1.5229 7.0123 Frc consts -- 1.2720 1.6049 12.1880 IR Inten -- 42.2100 162.8711 4.7643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.09 0.07 0.01 -0.02 -0.05 0.02 2 6 -0.02 0.03 0.00 -0.04 0.06 -0.01 0.01 -0.06 0.02 3 6 0.00 -0.01 0.00 0.01 -0.03 0.02 0.52 -0.05 0.03 4 6 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.51 0.07 -0.04 5 1 0.06 0.03 0.02 -0.14 -0.14 -0.07 -0.03 0.09 0.02 6 1 0.02 -0.05 -0.01 -0.02 -0.04 -0.01 0.05 0.07 0.02 7 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.24 0.34 -0.21 8 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.34 0.28 -0.17 9 6 0.02 0.01 0.00 -0.08 -0.05 0.01 0.01 0.00 -0.02 10 6 0.00 -0.06 0.01 0.00 -0.05 0.01 0.00 0.02 -0.01 11 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 -0.02 0.00 0.05 0.03 -0.01 0.00 0.00 0.00 14 8 0.00 0.06 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.01 0.05 0.05 0.02 0.00 0.00 0.00 16 6 -0.02 0.07 0.02 -0.01 0.04 0.01 0.00 0.00 0.00 17 1 0.22 0.10 0.10 -0.41 -0.19 -0.18 0.00 0.00 0.00 18 1 0.17 0.21 0.00 -0.31 -0.38 -0.01 0.00 0.00 0.00 19 1 0.10 0.19 0.15 -0.19 -0.37 -0.28 0.00 0.00 0.00 20 1 0.22 -0.45 -0.01 0.10 -0.22 0.00 0.00 0.00 0.00 21 1 0.21 -0.35 -0.30 0.10 -0.17 -0.15 0.00 0.00 0.00 22 1 -0.02 -0.49 -0.13 -0.01 -0.23 -0.06 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1820.0695 1832.3408 2671.4942 Red. masses -- 12.3361 11.8908 1.0910 Frc consts -- 24.0770 23.5220 4.5877 IR Inten -- 101.1557 634.9738 68.7392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.02 -0.05 -0.06 0.00 0.00 0.00 2 6 -0.03 0.04 0.05 0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 5 1 -0.13 -0.11 0.01 -0.21 -0.16 -0.02 0.00 0.00 0.00 6 1 -0.04 0.13 -0.06 0.07 -0.09 0.03 0.00 0.00 0.01 7 1 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 8 1 0.02 -0.02 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 9 6 -0.06 0.20 0.40 -0.08 0.29 0.58 0.00 0.00 0.00 10 6 0.47 -0.06 -0.47 -0.30 0.05 0.32 0.00 0.00 0.00 11 8 0.05 -0.12 -0.26 0.08 -0.17 -0.38 0.00 0.00 0.00 12 8 -0.31 0.01 0.31 0.20 -0.01 -0.21 0.00 0.00 0.00 13 8 0.01 0.00 -0.02 0.01 -0.01 -0.03 0.00 0.00 0.00 14 8 -0.02 -0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.08 0.01 0.04 17 1 -0.03 -0.01 0.01 -0.04 -0.02 0.02 -0.02 0.05 0.00 18 1 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.01 0.01 -0.05 19 1 -0.03 -0.04 -0.03 -0.05 -0.07 -0.04 0.00 0.00 0.01 20 1 0.01 0.04 -0.02 0.00 -0.04 0.00 -0.29 -0.13 -0.61 21 1 -0.03 0.08 0.04 0.03 -0.05 -0.03 0.04 0.00 0.02 22 1 -0.01 0.05 -0.03 0.00 -0.04 0.02 -0.71 0.00 0.11 52 53 54 A A A Frequencies -- 2673.5322 2689.2607 2689.5173 Red. masses -- 1.0908 1.0917 1.0916 Frc consts -- 4.5938 4.6520 4.6523 IR Inten -- 53.2197 59.5523 58.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.07 6 1 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 6 -0.03 0.05 -0.06 0.00 0.00 0.00 -0.06 0.03 0.06 16 6 0.01 0.00 0.00 0.03 0.03 -0.07 0.00 0.00 0.00 17 1 0.26 -0.57 0.02 0.01 -0.01 0.00 0.20 -0.48 0.07 18 1 0.15 -0.14 0.74 0.00 0.00 0.01 -0.11 0.10 -0.34 19 1 -0.07 0.03 0.01 0.01 0.00 -0.01 0.63 -0.03 -0.42 20 1 -0.03 -0.01 -0.05 0.24 0.11 0.39 -0.01 0.00 -0.02 21 1 0.01 0.01 -0.01 -0.19 -0.52 0.51 0.00 0.01 -0.01 22 1 -0.05 0.00 0.01 -0.45 0.01 0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.1115 2705.1743 2755.5301 Red. masses -- 1.0662 1.0665 1.0223 Frc consts -- 4.5562 4.5983 4.5734 IR Inten -- 57.4329 185.9744 23.4646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.02 -0.01 -0.05 0.00 0.00 0.00 2 6 -0.02 0.00 -0.05 -0.01 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 -0.10 -0.63 -0.30 0.10 0.63 0.00 0.00 -0.01 6 1 0.22 0.05 0.67 0.22 0.05 0.67 0.00 0.00 -0.01 7 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 8 1 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 17 1 0.02 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.08 0.01 18 1 -0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.02 -0.08 19 1 0.05 0.00 -0.03 -0.01 0.00 0.01 -0.08 0.01 0.06 20 1 0.01 0.00 0.01 0.01 0.00 0.02 0.25 0.09 0.47 21 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.17 0.43 -0.45 22 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.52 -0.01 0.06 58 59 60 A A A Frequencies -- 2756.9267 2781.8923 2796.7098 Red. masses -- 1.0222 1.0780 1.1022 Frc consts -- 4.5777 4.9153 5.0794 IR Inten -- 32.4883 152.3437 104.7917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 -0.03 0.02 -0.05 -0.02 0.01 4 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.05 -0.05 0.03 5 1 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 6 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 7 1 -0.01 0.01 0.00 0.37 -0.38 0.23 -0.52 0.53 -0.32 8 1 0.01 0.01 0.00 0.66 0.39 -0.24 0.47 0.28 -0.17 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.24 0.51 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.10 -0.11 0.49 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.52 -0.04 -0.35 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.04 0.01 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.03 0.07 -0.07 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 -0.08 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1489.838012197.769823194.59899 X 0.99995 0.00944 0.00444 Y -0.00945 0.99995 0.00205 Z -0.00442 -0.00209 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05814 0.03941 0.02711 Rotational constants (GHZ): 1.21137 0.82117 0.56494 Zero-point vibrational energy 413513.6 (Joules/Mol) 98.83212 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.55 49.09 67.13 81.79 106.79 (Kelvin) 141.01 196.65 239.49 257.53 321.82 397.33 419.29 488.07 533.50 640.41 799.35 905.27 957.02 1005.21 1170.24 1213.88 1266.41 1287.32 1389.57 1419.43 1439.97 1499.19 1533.99 1537.00 1539.33 1572.95 1588.06 1606.58 1614.24 1666.52 1679.25 1705.08 1717.28 1740.27 1781.19 1781.90 1794.82 1794.94 1865.19 1905.85 1919.63 1924.26 2471.18 2618.67 2636.33 3843.68 3846.61 3869.24 3869.61 3874.78 3892.14 3964.59 3966.60 4002.52 4023.84 Zero-point correction= 0.157499 (Hartree/Particle) Thermal correction to Energy= 0.170898 Thermal correction to Enthalpy= 0.171843 Thermal correction to Gibbs Free Energy= 0.114517 Sum of electronic and zero-point Energies= -0.049752 Sum of electronic and thermal Energies= -0.036353 Sum of electronic and thermal Enthalpies= -0.035408 Sum of electronic and thermal Free Energies= -0.092734 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.240 45.222 120.652 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.726 Vibrational 105.463 39.261 48.625 Vibration 1 0.593 1.986 6.721 Vibration 2 0.594 1.983 5.574 Vibration 3 0.595 1.979 4.954 Vibration 4 0.596 1.975 4.564 Vibration 5 0.599 1.966 4.038 Vibration 6 0.603 1.951 3.494 Vibration 7 0.614 1.917 2.850 Vibration 8 0.624 1.884 2.475 Vibration 9 0.629 1.868 2.339 Vibration 10 0.649 1.805 1.929 Vibration 11 0.678 1.717 1.557 Vibration 12 0.687 1.690 1.466 Vibration 13 0.719 1.597 1.216 Vibration 14 0.743 1.532 1.076 Vibration 15 0.804 1.372 0.811 Vibration 16 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.211810D-52 -52.674054 -121.286491 Total V=0 0.589258D+20 19.770306 45.522811 Vib (Bot) 0.209885D-66 -66.678019 -153.531814 Vib (Bot) 1 0.108186D+02 1.034170 2.381264 Vib (Bot) 2 0.606724D+01 0.782991 1.802904 Vib (Bot) 3 0.443188D+01 0.646588 1.488823 Vib (Bot) 4 0.363409D+01 0.560396 1.290359 Vib (Bot) 5 0.277695D+01 0.443568 1.021353 Vib (Bot) 6 0.209480D+01 0.321142 0.739457 Vib (Bot) 7 0.148905D+01 0.172908 0.398135 Vib (Bot) 8 0.121208D+01 0.083532 0.192339 Vib (Bot) 9 0.112249D+01 0.050182 0.115549 Vib (Bot) 10 0.882953D+00 -0.054062 -0.124483 Vib (Bot) 11 0.697609D+00 -0.156388 -0.360096 Vib (Bot) 12 0.655706D+00 -0.183291 -0.422043 Vib (Bot) 13 0.547641D+00 -0.261504 -0.602136 Vib (Bot) 14 0.490717D+00 -0.309169 -0.711887 Vib (Bot) 15 0.386794D+00 -0.412520 -0.949863 Vib (Bot) 16 0.280954D+00 -0.551365 -1.269564 Vib (V=0) 0.583902D+06 5.766340 13.277489 Vib (V=0) 1 0.113301D+02 1.054235 2.427465 Vib (V=0) 2 0.658781D+01 0.818741 1.885221 Vib (V=0) 3 0.495999D+01 0.695481 1.601405 Vib (V=0) 4 0.416833D+01 0.619962 1.427515 Vib (V=0) 5 0.332160D+01 0.521348 1.200448 Vib (V=0) 6 0.265364D+01 0.423842 0.975933 Vib (V=0) 7 0.207075D+01 0.316128 0.727911 Vib (V=0) 8 0.181116D+01 0.257957 0.593968 Vib (V=0) 9 0.172881D+01 0.237748 0.547435 Vib (V=0) 10 0.151470D+01 0.180325 0.415214 Vib (V=0) 11 0.135829D+01 0.132992 0.306225 Vib (V=0) 12 0.132459D+01 0.122082 0.281104 Vib (V=0) 13 0.124156D+01 0.093968 0.216368 Vib (V=0) 14 0.120057D+01 0.079389 0.182800 Vib (V=0) 15 0.113215D+01 0.053903 0.124116 Vib (V=0) 16 0.107353D+01 0.030814 0.070951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.115775D+07 6.063615 13.961990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002909 -0.000000059 0.000005925 2 6 -0.000001449 0.000003991 -0.000002914 3 6 0.000000196 -0.000008644 -0.000004502 4 6 0.000000462 0.000005133 0.000005505 5 1 0.000001292 -0.000000088 -0.000003614 6 1 0.000000309 0.000000059 0.000001196 7 1 0.000001407 -0.000002424 -0.000002990 8 1 -0.000001209 0.000002021 0.000003402 9 6 0.000003641 0.000003862 -0.000004186 10 6 0.000003067 -0.000003601 -0.000000284 11 8 -0.000001462 -0.000001021 0.000001647 12 8 -0.000000905 0.000000463 -0.000000216 13 8 -0.000001890 -0.000003237 0.000001175 14 8 -0.000003184 0.000003941 0.000000143 15 6 0.000000707 0.000001465 0.000000994 16 6 0.000004424 -0.000002054 -0.000002706 17 1 -0.000000078 -0.000000051 -0.000000145 18 1 -0.000000131 -0.000000085 -0.000000224 19 1 -0.000000037 0.000000178 -0.000000283 20 1 -0.000000488 0.000000217 0.000001167 21 1 -0.000000443 -0.000000218 0.000000278 22 1 -0.000001320 0.000000152 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008644 RMS 0.000002545 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003780 RMS 0.000000987 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 --- 0.00018 0.00049 0.00057 0.00215 0.00585 Eigenvalues --- 0.01004 0.01274 0.01447 0.01579 0.02943 Eigenvalues --- 0.03202 0.03505 0.03740 0.04016 0.04191 Eigenvalues --- 0.04992 0.05387 0.06014 0.06020 0.06044 Eigenvalues --- 0.06053 0.06206 0.07923 0.07948 0.08373 Eigenvalues --- 0.11341 0.11400 0.13246 0.13781 0.14284 Eigenvalues --- 0.14294 0.14889 0.14896 0.16269 0.17114 Eigenvalues --- 0.17698 0.21337 0.21482 0.21930 0.23136 Eigenvalues --- 0.25761 0.25874 0.25900 0.26088 0.26302 Eigenvalues --- 0.26322 0.27659 0.27704 0.27708 0.28637 Eigenvalues --- 0.32972 0.36155 0.36666 0.39952 0.42277 Eigenvalues --- 0.50223 0.50374 0.63174 0.92296 0.92794 Angle between quadratic step and forces= 76.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014289 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98330 0.00000 0.00000 -0.00001 -0.00001 2.98329 R2 2.88978 0.00000 0.00000 0.00000 0.00000 2.88978 R3 2.10215 0.00000 0.00000 0.00002 0.00002 2.10217 R4 2.84584 0.00000 0.00000 0.00000 0.00000 2.84584 R5 2.88878 0.00000 0.00000 0.00002 0.00002 2.88879 R6 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 R7 2.84474 0.00000 0.00000 -0.00001 -0.00001 2.84473 R8 2.53598 0.00000 0.00000 0.00000 0.00000 2.53598 R9 2.01344 0.00000 0.00000 0.00000 0.00000 2.01344 R10 2.01099 0.00000 0.00000 0.00000 0.00000 2.01099 R11 2.27754 0.00000 0.00000 0.00000 0.00000 2.27755 R12 2.60697 0.00000 0.00000 -0.00001 -0.00001 2.60695 R13 2.27604 0.00000 0.00000 0.00000 0.00000 2.27604 R14 2.60572 0.00000 0.00000 0.00001 0.00001 2.60573 R15 2.74511 0.00000 0.00000 0.00001 0.00001 2.74511 R16 2.74749 0.00000 0.00000 -0.00001 -0.00001 2.74747 R17 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R18 2.06975 0.00000 0.00000 -0.00001 -0.00001 2.06974 R19 2.06908 0.00000 0.00000 0.00000 0.00000 2.06909 R20 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R21 2.06821 0.00000 0.00000 0.00000 0.00000 2.06820 R22 2.06940 0.00000 0.00000 0.00001 0.00001 2.06941 A1 1.49325 0.00000 0.00000 0.00000 0.00000 1.49326 A2 1.96588 0.00000 0.00000 -0.00001 -0.00001 1.96588 A3 2.05219 0.00000 0.00000 0.00000 0.00000 2.05220 A4 1.99682 0.00000 0.00000 0.00000 0.00000 1.99682 A5 1.99896 0.00000 0.00000 0.00001 0.00001 1.99897 A6 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A7 1.49335 0.00000 0.00000 0.00000 0.00000 1.49335 A8 1.95777 0.00000 0.00000 0.00000 0.00000 1.95776 A9 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A10 1.99549 0.00000 0.00000 -0.00001 -0.00001 1.99548 A11 2.01387 0.00000 0.00000 0.00000 0.00000 2.01387 A12 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A13 1.64861 0.00000 0.00000 -0.00001 -0.00001 1.64861 A14 2.23750 0.00000 0.00000 -0.00001 -0.00001 2.23749 A15 2.39702 0.00000 0.00000 0.00001 0.00001 2.39703 A16 1.64794 0.00000 0.00000 0.00000 0.00000 1.64794 A17 2.24194 0.00000 0.00000 0.00001 0.00001 2.24195 A18 2.39330 0.00000 0.00000 -0.00001 -0.00001 2.39329 A19 2.28493 0.00000 0.00000 -0.00002 -0.00002 2.28491 A20 1.86770 0.00000 0.00000 0.00001 0.00001 1.86771 A21 2.13005 0.00000 0.00000 0.00001 0.00001 2.13006 A22 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A23 1.89100 0.00000 0.00000 0.00001 0.00001 1.89101 A24 2.13687 0.00000 0.00000 -0.00001 -0.00001 2.13686 A25 2.03982 0.00000 0.00000 0.00000 0.00000 2.03981 A26 2.03460 0.00000 0.00000 0.00000 0.00000 2.03459 A27 1.89650 0.00000 0.00000 0.00003 0.00003 1.89653 A28 1.92530 0.00000 0.00000 -0.00003 -0.00003 1.92528 A29 1.79316 0.00000 0.00000 -0.00001 -0.00001 1.79315 A30 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A31 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A32 1.95525 0.00000 0.00000 0.00001 0.00001 1.95526 A33 1.89170 0.00000 0.00000 0.00001 0.00001 1.89171 A34 1.79224 0.00000 0.00000 0.00000 0.00000 1.79225 A35 1.92573 0.00000 0.00000 0.00001 0.00001 1.92574 A36 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A37 1.93484 0.00000 0.00000 -0.00002 -0.00002 1.93482 A38 1.95716 0.00000 0.00000 -0.00001 -0.00001 1.95715 D1 0.00456 0.00000 0.00000 0.00001 0.00001 0.00457 D2 -1.99380 0.00000 0.00000 0.00002 0.00002 -1.99377 D3 2.04099 0.00000 0.00000 0.00001 0.00001 2.04100 D4 2.00517 0.00000 0.00000 0.00001 0.00001 2.00518 D5 0.00681 0.00000 0.00000 0.00002 0.00002 0.00683 D6 -2.24159 0.00000 0.00000 0.00001 0.00001 -2.24158 D7 -2.00992 0.00000 0.00000 0.00000 0.00000 -2.00991 D8 2.27491 0.00000 0.00000 0.00001 0.00001 2.27493 D9 0.02651 0.00000 0.00000 0.00000 0.00000 0.02652 D10 -0.00520 0.00000 0.00000 -0.00001 -0.00001 -0.00521 D11 3.13498 0.00000 0.00000 -0.00013 -0.00013 3.13485 D12 -1.97519 0.00000 0.00000 -0.00001 -0.00001 -1.97520 D13 1.16498 0.00000 0.00000 -0.00012 -0.00012 1.16486 D14 2.06060 0.00000 0.00000 -0.00001 -0.00001 2.06059 D15 -1.08241 0.00000 0.00000 -0.00012 -0.00012 -1.08253 D16 0.81488 0.00000 0.00000 -0.00005 -0.00005 0.81483 D17 -2.36104 0.00000 0.00000 -0.00005 -0.00005 -2.36109 D18 -0.89875 0.00000 0.00000 -0.00006 -0.00006 -0.89881 D19 2.20851 0.00000 0.00000 -0.00006 -0.00006 2.20846 D20 3.10169 0.00000 0.00000 -0.00006 -0.00006 3.10163 D21 -0.07423 0.00000 0.00000 -0.00005 -0.00005 -0.07428 D22 -0.00520 0.00000 0.00000 -0.00001 -0.00001 -0.00521 D23 3.12621 0.00000 0.00000 -0.00013 -0.00013 3.12608 D24 1.95575 0.00000 0.00000 -0.00002 -0.00002 1.95573 D25 -1.19603 0.00000 0.00000 -0.00013 -0.00013 -1.19616 D26 -2.10351 0.00000 0.00000 -0.00003 -0.00003 -2.10354 D27 1.02789 0.00000 0.00000 -0.00014 -0.00014 1.02775 D28 -2.10101 0.00000 0.00000 -0.00005 -0.00005 -2.10106 D29 1.11314 0.00000 0.00000 -0.00004 -0.00004 1.11310 D30 -0.36316 0.00000 0.00000 -0.00004 -0.00004 -0.36320 D31 2.85099 0.00000 0.00000 -0.00003 -0.00003 2.85096 D32 1.90773 0.00000 0.00000 -0.00006 -0.00006 1.90768 D33 -1.16130 0.00000 0.00000 -0.00005 -0.00005 -1.16135 D34 0.00537 0.00000 0.00000 0.00002 0.00002 0.00538 D35 -3.13459 0.00000 0.00000 0.00014 0.00014 -3.13445 D36 -3.12441 0.00000 0.00000 0.00015 0.00015 -3.12427 D37 0.01882 0.00000 0.00000 0.00028 0.00028 0.01909 D38 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D39 -0.02980 0.00000 0.00000 0.00001 0.00001 -0.02979 D40 -3.09198 0.00000 0.00000 0.00004 0.00004 -3.09194 D41 0.11632 0.00000 0.00000 0.00004 0.00004 0.11637 D42 -1.29340 0.00000 0.00000 0.00046 0.00046 -1.29295 D43 0.82980 0.00000 0.00000 0.00046 0.00046 0.83026 D44 2.91695 0.00000 0.00000 0.00045 0.00045 2.91740 D45 1.29196 0.00000 0.00000 -0.00010 -0.00010 1.29187 D46 -2.91867 0.00000 0.00000 -0.00009 -0.00009 -2.91876 D47 -0.82961 0.00000 0.00000 -0.00009 -0.00009 -0.82970 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.142995D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5787 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5292 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1124 -DE/DX = 0.0 ! ! R4 R(1,9) 1.506 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5287 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1121 -DE/DX = 0.0 ! ! R7 R(2,10) 1.5054 -DE/DX = 0.0 ! ! R8 R(3,4) 1.342 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0655 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0642 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2052 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3795 -DE/DX = 0.0 ! ! R13 R(10,12) 1.2044 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3789 -DE/DX = 0.0 ! ! R15 R(13,15) 1.4526 -DE/DX = 0.0 ! ! R16 R(14,16) 1.4539 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0942 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0953 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0949 -DE/DX = 0.0 ! ! R20 R(16,20) 1.0954 -DE/DX = 0.0 ! ! R21 R(16,21) 1.0944 -DE/DX = 0.0 ! ! R22 R(16,22) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.5571 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.6369 -DE/DX = 0.0 ! ! A3 A(2,1,9) 117.582 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.4096 -DE/DX = 0.0 ! ! A5 A(4,1,9) 114.5322 -DE/DX = 0.0 ! ! A6 A(5,1,9) 110.3109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.5627 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.1717 -DE/DX = 0.0 ! ! A9 A(1,2,10) 119.1167 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.3329 -DE/DX = 0.0 ! ! A11 A(3,2,10) 115.3863 -DE/DX = 0.0 ! ! A12 A(6,2,10) 108.8792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 94.4587 -DE/DX = 0.0 ! ! A14 A(2,3,8) 128.199 -DE/DX = 0.0 ! ! A15 A(4,3,8) 137.3389 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.42 -DE/DX = 0.0 ! ! A17 A(1,4,7) 128.4539 -DE/DX = 0.0 ! ! A18 A(3,4,7) 137.126 -DE/DX = 0.0 ! ! A19 A(1,9,11) 130.9168 -DE/DX = 0.0 ! ! A20 A(1,9,13) 107.0116 -DE/DX = 0.0 ! ! A21 A(11,9,13) 122.0429 -DE/DX = 0.0 ! ! A22 A(2,10,12) 129.0882 -DE/DX = 0.0 ! ! A23 A(2,10,14) 108.3464 -DE/DX = 0.0 ! ! A24 A(12,10,14) 122.4337 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.873 -DE/DX = 0.0 ! ! A26 A(10,14,16) 116.5737 -DE/DX = 0.0 ! ! A27 A(13,15,17) 108.6616 -DE/DX = 0.0 ! ! A28 A(13,15,18) 110.3117 -DE/DX = 0.0 ! ! A29 A(13,15,19) 102.7403 -DE/DX = 0.0 ! ! A30 A(17,15,18) 110.8036 -DE/DX = 0.0 ! ! A31 A(17,15,19) 111.9701 -DE/DX = 0.0 ! ! A32 A(18,15,19) 112.0278 -DE/DX = 0.0 ! ! A33 A(14,16,20) 108.3863 -DE/DX = 0.0 ! ! A34 A(14,16,21) 102.688 -DE/DX = 0.0 ! ! A35 A(14,16,22) 110.3365 -DE/DX = 0.0 ! ! A36 A(20,16,21) 112.0853 -DE/DX = 0.0 ! ! A37 A(20,16,22) 110.8581 -DE/DX = 0.0 ! ! A38 A(21,16,22) 112.137 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.2614 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -114.2361 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 116.9401 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 114.8876 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.3902 -DE/DX = 0.0 ! ! D6 D(5,1,2,10) -128.4336 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -115.1597 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 130.3429 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) 1.519 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.2977 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 179.6208 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -113.1703 -DE/DX = 0.0 ! ! D13 D(5,1,4,7) 66.7483 -DE/DX = 0.0 ! ! D14 D(9,1,4,3) 118.0639 -DE/DX = 0.0 ! ! D15 D(9,1,4,7) -62.0176 -DE/DX = 0.0 ! ! D16 D(2,1,9,11) 46.6894 -DE/DX = 0.0 ! ! D17 D(2,1,9,13) -135.2776 -DE/DX = 0.0 ! ! D18 D(4,1,9,11) -51.4945 -DE/DX = 0.0 ! ! D19 D(4,1,9,13) 126.5385 -DE/DX = 0.0 ! ! D20 D(5,1,9,11) 177.7139 -DE/DX = 0.0 ! ! D21 D(5,1,9,13) -4.2531 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -0.2978 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 179.1185 -DE/DX = 0.0 ! ! D24 D(6,2,3,4) 112.0563 -DE/DX = 0.0 ! ! D25 D(6,2,3,8) -68.5274 -DE/DX = 0.0 ! ! D26 D(10,2,3,4) -120.5225 -DE/DX = 0.0 ! ! D27 D(10,2,3,8) 58.8938 -DE/DX = 0.0 ! ! D28 D(1,2,10,12) -120.3791 -DE/DX = 0.0 ! ! D29 D(1,2,10,14) 63.778 -DE/DX = 0.0 ! ! D30 D(3,2,10,12) -20.8073 -DE/DX = 0.0 ! ! D31 D(3,2,10,14) 163.3498 -DE/DX = 0.0 ! ! D32 D(6,2,10,12) 109.3051 -DE/DX = 0.0 ! ! D33 D(6,2,10,14) -66.5378 -DE/DX = 0.0 ! ! D34 D(2,3,4,1) 0.3075 -DE/DX = 0.0 ! ! D35 D(2,3,4,7) -179.5988 -DE/DX = 0.0 ! ! D36 D(8,3,4,1) -179.0156 -DE/DX = 0.0 ! ! D37 D(8,3,4,7) 1.0781 -DE/DX = 0.0 ! ! D38 D(1,9,13,15) -179.9538 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) -1.7073 -DE/DX = 0.0 ! ! D40 D(2,10,14,16) -177.1576 -DE/DX = 0.0 ! ! D41 D(12,10,14,16) 6.6649 -DE/DX = 0.0 ! ! D42 D(9,13,15,17) -74.1066 -DE/DX = 0.0 ! ! D43 D(9,13,15,18) 47.5441 -DE/DX = 0.0 ! ! D44 D(9,13,15,19) 167.1287 -DE/DX = 0.0 ! ! D45 D(10,14,16,20) 74.0241 -DE/DX = 0.0 ! ! D46 D(10,14,16,21) -167.2275 -DE/DX = 0.0 ! ! D47 D(10,14,16,22) -47.5329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H10O4|LEM215|30-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.9769247403,-0.7696774368,-0.6474146045|C,-0 .5050202594,-1.2992367161,-0.7726414214|C,0.0034801167,-2.5423160034,- 0.0425545672|C,1.2649012486,-2.0955319849,0.0580288155|H,1.4760709353, -0.6565566093,-1.6350961454|H,-0.7991422142,-1.4772182036,-1.830292486 8|H,2.1875859204,-2.4473911584,0.4546426539|H,-0.5469125044,-3.4071598 827,0.2478456258|C,1.2111774759,0.4531457438,0.1997758472|C,-1.6114769 897,-0.5506465533,-0.0787344959|O,0.8160264381,0.7370679905,1.30241228 1|O,-2.377772857,-0.9387522843,0.7655499733|O,2.0603107641,1.278156395 3,-0.50837614|O,-1.7006427963,0.70728522,-0.6364028819|C,2.4320554424, 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 19:01:42 2018.