Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19180. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension 2\SJP115_Extension2_reactants.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 -1.03626 0.85455 -0.60647 C 0.46761 1.30799 -0.77404 C 0.0385 2.5842 -0.05027 C -1.24019 2.201 0.08782 H -1.56246 0.75213 -1.58077 H 0.74636 1.45534 -1.84038 H 0.63762 3.42454 0.21417 H -2.13312 2.60156 0.50615 C -1.29295 -0.35316 0.25599 C 1.54999 0.51416 -0.09272 O -1.08998 -0.53409 1.43039 O -1.88338 -1.3097 -0.54222 O 2.36027 0.87492 0.72208 O 1.5492 -0.76214 -0.61535 C -2.17697 -2.58994 0.0786 H -2.82725 -3.07217 -0.65851 H -1.23834 -3.13547 0.21483 H -2.68338 -2.44 1.03814 C 2.51706 -1.69399 -0.06078 H 2.44391 -2.54755 -0.74232 H 3.51679 -1.24737 -0.0658 H 2.21236 -1.95316 0.95859 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(3,7) 1.0654 estimate D2E/DX2 ! ! R10 R(4,8) 1.0643 estimate D2E/DX2 ! ! R11 R(9,11) 1.2055 estimate D2E/DX2 ! ! R12 R(9,12) 1.3787 estimate D2E/DX2 ! ! R13 R(10,13) 1.2044 estimate D2E/DX2 ! ! R14 R(10,14) 1.3792 estimate D2E/DX2 ! ! R15 R(12,15) 1.4528 estimate D2E/DX2 ! ! R16 R(14,19) 1.4535 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0942 estimate D2E/DX2 ! ! R19 R(15,18) 1.0953 estimate D2E/DX2 ! ! R20 R(19,20) 1.0947 estimate D2E/DX2 ! ! R21 R(19,21) 1.095 estimate D2E/DX2 ! ! R22 R(19,22) 1.0951 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.5466 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.5805 estimate D2E/DX2 ! ! A3 A(2,1,9) 116.9483 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.5788 estimate D2E/DX2 ! ! A5 A(4,1,9) 115.0562 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) 119.0232 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) 108.8848 estimate D2E/DX2 ! ! A13 A(2,3,4) 94.462 estimate D2E/DX2 ! ! A14 A(2,3,7) 128.1834 estimate D2E/DX2 ! ! A15 A(4,3,7) 137.3505 estimate D2E/DX2 ! ! A16 A(1,4,3) 94.4543 estimate D2E/DX2 ! ! A17 A(1,4,8) 128.4596 estimate D2E/DX2 ! ! A18 A(3,4,8) 137.0858 estimate D2E/DX2 ! ! A19 A(1,9,11) 130.5078 estimate D2E/DX2 ! ! A20 A(1,9,12) 107.326 estimate D2E/DX2 ! ! A21 A(11,9,12) 122.1421 estimate D2E/DX2 ! ! A22 A(2,10,13) 129.1973 estimate D2E/DX2 ! ! A23 A(2,10,14) 108.427 estimate D2E/DX2 ! ! A24 A(13,10,14) 122.272 estimate D2E/DX2 ! ! A25 A(9,12,15) 116.7783 estimate D2E/DX2 ! ! A26 A(10,14,19) 116.6366 estimate D2E/DX2 ! ! A27 A(12,15,16) 102.7358 estimate D2E/DX2 ! ! A28 A(12,15,17) 108.6154 estimate D2E/DX2 ! ! A29 A(12,15,18) 110.3139 estimate D2E/DX2 ! ! A30 A(16,15,17) 111.9461 estimate D2E/DX2 ! ! A31 A(16,15,18) 112.0541 estimate D2E/DX2 ! ! A32 A(17,15,18) 110.8435 estimate D2E/DX2 ! ! A33 A(14,19,20) 102.5828 estimate D2E/DX2 ! ! A34 A(14,19,21) 110.1648 estimate D2E/DX2 ! ! A35 A(14,19,22) 108.7608 estimate D2E/DX2 ! ! A36 A(20,19,21) 112.0976 estimate D2E/DX2 ! ! A37 A(20,19,22) 112.112 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.7844 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.1822 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -114.4299 estimate D2E/DX2 ! ! D3 D(4,1,2,10) 116.7616 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) -128.4383 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -115.7265 estimate D2E/DX2 ! ! D8 D(9,1,2,6) 129.6614 estimate D2E/DX2 ! ! D9 D(9,1,2,10) 0.8529 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.2075 estimate D2E/DX2 ! ! D11 D(2,1,4,8) 179.9606 estimate D2E/DX2 ! ! D12 D(5,1,4,3) -113.0311 estimate D2E/DX2 ! ! D13 D(5,1,4,8) 67.137 estimate D2E/DX2 ! ! D14 D(9,1,4,3) 117.5266 estimate D2E/DX2 ! ! D15 D(9,1,4,8) -62.3053 estimate D2E/DX2 ! ! D16 D(2,1,9,11) 62.9489 estimate D2E/DX2 ! ! D17 D(2,1,9,12) -118.8413 estimate D2E/DX2 ! ! D18 D(4,1,9,11) -35.1867 estimate D2E/DX2 ! ! D19 D(4,1,9,12) 143.0231 estimate D2E/DX2 ! ! D20 D(5,1,9,11) -166.6932 estimate D2E/DX2 ! ! D21 D(5,1,9,12) 11.5166 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -0.2075 estimate D2E/DX2 ! ! D23 D(1,2,3,7) 179.1622 estimate D2E/DX2 ! ! D24 D(6,2,3,4) 112.2166 estimate D2E/DX2 ! ! D25 D(6,2,3,7) -68.4136 estimate D2E/DX2 ! ! D26 D(10,2,3,4) -120.3035 estimate D2E/DX2 ! ! D27 D(10,2,3,7) 59.0662 estimate D2E/DX2 ! ! D28 D(1,2,10,13) -120.9072 estimate D2E/DX2 ! ! D29 D(1,2,10,14) 62.789 estimate D2E/DX2 ! ! D30 D(3,2,10,13) -21.4593 estimate D2E/DX2 ! ! D31 D(3,2,10,14) 162.2369 estimate D2E/DX2 ! ! D32 D(6,2,10,13) 108.7629 estimate D2E/DX2 ! ! D33 D(6,2,10,14) -67.5408 estimate D2E/DX2 ! ! D34 D(2,3,4,1) 0.2144 estimate D2E/DX2 ! ! D35 D(2,3,4,8) -179.9789 estimate D2E/DX2 ! ! D36 D(7,3,4,1) -179.0544 estimate D2E/DX2 ! ! D37 D(7,3,4,8) 0.7523 estimate D2E/DX2 ! ! D38 D(1,9,12,15) 177.7983 estimate D2E/DX2 ! ! D39 D(11,9,12,15) -3.8092 estimate D2E/DX2 ! ! D40 D(2,10,14,19) -178.8824 estimate D2E/DX2 ! ! D41 D(13,10,14,19) 4.505 estimate D2E/DX2 ! ! D42 D(9,12,15,16) 167.579 estimate D2E/DX2 ! ! D43 D(9,12,15,17) -73.7066 estimate D2E/DX2 ! ! D44 D(9,12,15,18) 47.9652 estimate D2E/DX2 ! ! D45 D(10,14,19,20) -170.2679 estimate D2E/DX2 ! ! D46 D(10,14,19,21) -50.7575 estimate D2E/DX2 ! ! D47 D(10,14,19,22) 70.8415 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 -1.036258 0.854554 -0.606465 2 6 0 0.467608 1.307987 -0.774038 3 6 0 0.038500 2.584203 -0.050267 4 6 0 -1.240191 2.201004 0.087823 5 1 0 -1.562464 0.752130 -1.580767 6 1 0 0.746363 1.455339 -1.840384 7 1 0 0.637621 3.424538 0.214167 8 1 0 -2.133119 2.601559 0.506145 9 6 0 -1.292949 -0.353157 0.255989 10 6 0 1.549990 0.514161 -0.092719 11 8 0 -1.089976 -0.534093 1.430392 12 8 0 -1.883383 -1.309698 -0.542220 13 8 0 2.360268 0.874916 0.722083 14 8 0 1.549197 -0.762144 -0.615346 15 6 0 -2.176966 -2.589939 0.078602 16 1 0 -2.827249 -3.072165 -0.658508 17 1 0 -1.238336 -3.135472 0.214830 18 1 0 -2.683382 -2.439999 1.038141 19 6 0 2.517059 -1.693992 -0.060782 20 1 0 2.443914 -2.547550 -0.742320 21 1 0 3.516788 -1.247370 -0.065797 22 1 0 2.212355 -1.953161 0.958594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579650 0.000000 3 C 2.110959 1.528629 0.000000 4 C 1.528578 2.111128 1.341999 0.000000 5 H 1.112047 2.254103 2.874371 2.233224 0.000000 6 H 2.249719 1.111985 2.231574 2.867123 2.427465 7 H 3.174921 2.342059 1.065380 2.244811 3.899221 8 H 2.343722 3.174268 2.241835 1.064311 2.846267 9 C 1.506082 2.630573 3.239542 2.560235 2.160549 10 C 2.658662 1.505293 2.563489 3.265447 3.458075 11 O 2.465768 3.267849 3.631746 3.050543 3.308276 12 O 2.325024 3.526070 4.370139 3.624318 2.330816 13 O 3.647169 2.451141 2.984760 3.888972 4.550387 14 O 3.049323 2.341038 3.714776 4.129816 3.592701 15 C 3.692569 4.786919 5.629977 4.881677 3.781606 16 H 4.316188 5.482259 6.370006 5.557164 4.132248 17 H 4.078685 4.861320 5.866453 5.337987 4.294494 18 H 4.033835 5.221123 5.816862 4.952253 4.278414 19 C 4.406690 3.704168 4.944322 5.413872 4.993633 20 H 4.868713 4.332662 5.709627 6.067168 5.257561 21 H 5.043871 4.040910 5.174909 5.877392 5.664974 22 H 4.570138 4.084268 5.131386 5.471326 5.293034 6 7 8 9 10 6 H 0.000000 7 H 2.847938 0.000000 8 H 3.887343 2.905090 0.000000 9 C 3.438638 4.242621 3.082014 0.000000 10 C 2.141487 3.065435 4.275647 2.992681 0.000000 11 O 4.245934 4.487154 3.431427 1.205470 3.223061 12 O 4.030660 5.416694 4.057015 1.378666 3.913638 13 O 3.083475 3.118664 4.818553 3.882190 1.204407 14 O 2.657535 4.364329 5.111917 3.000715 1.379164 15 C 5.347208 6.641853 5.209258 2.411669 4.853348 16 H 5.887769 7.414448 5.833470 3.253212 5.687009 17 H 5.407262 6.822972 5.813693 2.783155 4.603169 18 H 5.934873 6.789756 5.099325 2.626780 5.284633 19 C 4.027485 5.459600 6.355889 4.051462 2.410847 20 H 4.484478 6.312163 7.001516 4.447036 3.255020 21 H 4.257822 5.494971 6.860235 4.902727 2.640457 22 H 4.647718 5.652752 6.311365 3.916736 2.762547 11 12 13 14 15 11 O 0.000000 12 O 2.263240 0.000000 13 O 3.793572 4.937568 0.000000 14 O 3.346982 3.476747 2.264182 0.000000 15 C 2.689867 1.452800 5.745066 4.207932 0.000000 16 H 3.717987 2.002672 6.663018 4.948873 1.094870 17 H 2.875200 2.079101 5.412067 3.753960 1.094162 18 H 2.515011 2.101219 6.043754 4.843959 1.095287 19 C 4.071814 4.443349 2.690121 1.453492 4.780797 20 H 4.611189 4.505310 3.723539 2.001079 4.693425 21 H 4.895878 5.421504 2.542123 2.099729 5.851682 22 H 3.625153 4.409258 2.841801 2.082207 4.521727 16 17 18 19 20 16 H 0.000000 17 H 1.814214 0.000000 18 H 1.816301 1.802687 0.000000 19 C 5.551420 4.031974 5.367378 0.000000 20 H 5.297868 3.849773 5.428699 1.094717 0.000000 21 H 6.627819 5.123952 6.409614 1.094968 1.816373 22 H 5.409695 3.722675 4.920526 1.095053 1.816597 21 22 21 H 0.000000 22 H 1.802516 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 0.382289 -1.311073 -0.585784 2 6 0 -1.134031 -0.891016 -0.725857 3 6 0 -1.438651 -2.188207 0.023281 4 6 0 -0.150721 -2.547407 0.138046 5 1 0 0.859939 -1.520171 -1.568014 6 1 0 -1.471844 -0.881278 -1.785243 7 1 0 -2.388456 -2.573226 0.314253 8 1 0 0.398206 -3.357877 0.555868 9 6 0 1.264424 -0.416498 0.244794 10 6 0 -1.608190 0.368571 -0.051677 11 8 0 1.215795 -0.138382 1.416734 12 8 0 2.257289 0.063736 -0.582439 13 8 0 -2.467500 0.509391 0.780400 14 8 0 -0.936043 1.438476 -0.604503 15 6 0 3.204054 0.996377 0.004455 16 1 0 3.994977 1.044908 -0.751076 17 1 0 2.706371 1.961599 0.138048 18 1 0 3.572661 0.612175 0.961624 19 6 0 -1.242431 2.751491 -0.061587 20 1 0 -0.738932 3.423425 -0.764010 21 1 0 -2.325790 2.909637 -0.044903 22 1 0 -0.823903 2.821612 0.947897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1542592 0.8767934 0.5829803 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.722421290702 -2.477568166209 -1.106970435949 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 -2.143008560583 -1.683776165620 -1.371671808393 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 -2.718656887009 -4.135111816115 0.043993802349 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 -0.284820978871 -4.813902120773 0.260869374605 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 1.625049561026 -2.872706387124 -2.963116322896 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 -2.781382382528 -1.665374507542 -3.373620943727 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 -4.513528437963 -4.862691672423 0.593852422184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.752501087725 -6.345468566513 1.050438559924 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 2.389414211559 -0.787067686869 0.462592735772 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 -3.039039262248 0.696499181535 -0.097656161563 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 2.297518678347 -0.261503315330 2.677239383111 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 4.265657967798 0.120443353599 -1.100650565636 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 -4.662900094199 0.962608762618 1.474742427944 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 -1.768865274431 2.718326186684 -1.142345046167 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 6.054785214298 1.882878987934 0.008418249032 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 H16 Shell 16 S 6 bf 49 - 49 7.549412322860 1.974589154173 -1.419328604813 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 H17 Shell 17 S 6 bf 50 - 50 5.114299397357 3.706885117427 0.260872884960 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 51 - 51 6.751351233415 1.156843075820 1.817205358767 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 C19 Shell 19 SP 6 bf 52 - 55 -2.347854511945 5.199563939613 -0.116381710408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -1.396379129637 6.469335036321 -1.443770014486 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 -4.395105446238 5.498417834869 -0.084853816996 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 -1.556951521557 5.332074093439 1.791266610392 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 430.7098751712 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) = -0.206988211003 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 0.09154 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 0.06682 -0.04806 2 1PX -0.01947 -0.03264 -0.14963 0.03013 -0.01534 3 1PY 0.02473 -0.02516 -0.06221 0.02879 0.00422 4 1PZ 0.06038 -0.04241 0.03364 -0.02155 0.00446 5 2 C 1S 0.18326 0.03562 0.39984 0.03566 -0.01040 6 1PX 0.00675 -0.04878 0.08802 0.01878 0.00596 7 1PY 0.01693 0.04686 -0.11911 0.02549 0.05218 8 1PZ 0.05962 0.02477 0.05693 -0.01177 -0.01668 9 3 C 1S 0.12469 -0.00047 0.38974 -0.00645 -0.05291 10 1PX 0.04883 -0.01758 0.16788 0.00428 -0.01225 11 1PY 0.04317 0.01240 0.06862 0.00087 -0.00962 12 1PZ -0.01409 0.00005 -0.05347 -0.00489 0.00460 13 4 C 1S 0.12061 -0.03130 0.39054 0.00067 -0.04114 14 1PX -0.02065 -0.01002 -0.09702 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 0.03244 0.00537 0.09766 -0.00492 -0.01768 20 8 H 1S 0.03001 -0.01127 0.09874 -0.00087 -0.01081 21 9 C 1S 0.35864 -0.34448 -0.02095 0.07989 -0.05437 22 1PX -0.00193 -0.03148 -0.10862 0.15756 -0.10298 23 1PY 0.04796 -0.06562 -0.10564 0.04509 -0.02418 24 1PZ 0.16714 -0.17939 -0.11913 -0.27124 0.15346 25 10 C 1S 0.36531 0.34153 0.02379 0.05758 0.07293 26 1PX -0.10240 -0.15680 0.10689 0.11900 0.18993 27 1PY 0.03459 0.07082 -0.11202 0.09902 0.17527 28 1PZ 0.11022 0.14404 -0.09789 -0.10664 -0.16520 29 11 O 1S 0.43975 -0.45407 -0.19629 -0.30412 0.16667 30 1PX 0.01004 -0.02037 -0.03475 0.03590 -0.02494 31 1PY -0.05200 0.04850 -0.00593 0.04333 -0.02231 32 1PZ -0.22852 0.22867 0.06509 0.05821 -0.02950 33 12 O 1S 0.14317 -0.17339 -0.14302 0.64552 -0.39873 34 1PX -0.04759 0.04235 -0.02520 -0.03001 0.01527 35 1PY -0.00582 0.00026 -0.03714 0.02567 -0.01629 36 1PZ 0.09325 -0.10365 -0.06217 0.13509 -0.08592 37 13 O 1S 0.42252 0.48978 -0.19036 -0.16235 -0.26818 38 1PX 0.16561 0.17420 -0.03679 -0.01815 -0.03280 39 1PY -0.02252 -0.01693 -0.01971 0.03471 0.06055 40 1PZ -0.15790 -0.17163 0.03840 0.01996 0.03728 41 14 O 1S 0.16644 0.15311 -0.02572 0.40194 0.65899 42 1PX -0.07150 -0.07818 0.01928 -0.06112 -0.10116 43 1PY -0.04786 -0.02431 -0.05083 -0.00369 0.00591 44 1PZ 0.07211 0.07145 -0.02139 0.06646 0.11086 45 15 C 1S 0.05452 -0.06906 -0.08470 0.20328 -0.12791 46 1PX -0.03603 0.04212 0.03400 -0.10179 0.06321 47 1PY -0.02649 0.03236 0.02990 -0.09331 0.05889 48 1PZ 0.00606 -0.00417 0.00748 -0.04533 0.02783 49 16 H 1S 0.01170 -0.01652 -0.02792 0.06986 -0.04399 50 17 H 1S 0.02420 -0.02929 -0.03275 0.07382 -0.04555 51 18 H 1S 0.03006 -0.03599 -0.03602 0.07294 -0.04646 52 19 C 1S 0.05831 0.06773 -0.04778 0.12872 0.21787 53 1PX -0.00724 -0.00904 0.00080 0.01270 0.02104 54 1PY -0.04845 -0.05005 0.01828 -0.08608 -0.14291 55 1PZ 0.00018 -0.00115 0.00363 -0.02734 -0.04575 56 20 H 1S 0.01276 0.01598 -0.01652 0.04433 0.07503 57 21 H 1S 0.03064 0.03555 -0.02125 0.04676 0.07923 58 22 H 1S 0.02669 0.02880 -0.01898 0.04663 0.07880 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 -0.14080 0.36102 -0.16487 2 1PX -0.17584 -0.04128 -0.09963 0.08394 0.13475 3 1PY -0.06849 -0.13578 0.11207 0.09664 0.01342 4 1PZ -0.03286 0.02741 -0.07024 -0.00986 0.17125 5 2 C 1S 0.18090 -0.18419 0.38448 0.06857 -0.20068 6 1PX -0.09297 0.03461 -0.12030 0.12396 -0.10186 7 1PY 0.02076 -0.21016 0.08199 0.09370 0.16600 8 1PZ 0.02354 0.01154 -0.00972 -0.04889 0.15142 9 3 C 1S 0.15859 0.20443 0.01971 -0.34216 0.11113 10 1PX -0.00717 0.09424 -0.12905 -0.01351 0.02228 11 1PY 0.02975 -0.07295 0.14672 0.08332 -0.14473 12 1PZ -0.01675 0.01846 -0.06878 -0.03861 0.13791 13 4 C 1S 0.00962 0.25854 -0.30207 -0.16718 0.23543 14 1PX -0.10069 -0.07465 -0.05006 0.19431 -0.03222 15 1PY -0.02258 0.00317 0.01956 0.08452 -0.13224 16 1PZ 0.00939 -0.00859 -0.00815 -0.04876 0.12902 17 5 H 1S -0.12828 -0.01825 -0.06038 0.16999 -0.12909 18 6 H 1S 0.08009 -0.09239 0.19299 0.03652 -0.15567 19 7 H 1S 0.06842 0.06920 0.03027 -0.17505 0.09354 20 8 H 1S -0.01030 0.09840 -0.16405 -0.07116 0.19052 21 9 C 1S -0.31591 -0.10694 -0.05207 0.15510 0.17908 22 1PX 0.01288 0.01104 0.04174 -0.16747 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 0.14282 -0.30133 0.15046 0.02305 0.28164 26 1PX 0.06053 -0.13433 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 0.05298 -0.13464 -0.18696 30 1PX 0.01453 0.00889 0.00798 -0.04421 0.02447 31 1PY 0.03818 0.00237 0.03141 -0.04183 -0.02718 32 1PZ 0.07031 0.02757 0.01182 -0.04869 -0.12152 33 12 O 1S -0.02030 -0.00788 0.08675 -0.27414 -0.14239 34 1PX 0.31029 0.12080 -0.03619 0.06077 -0.12016 35 1PY 0.24471 0.08479 -0.01441 0.05985 -0.06635 36 1PZ 0.00679 0.00395 -0.00750 0.01540 0.10957 37 13 O 1S -0.10128 0.14104 -0.15647 -0.00038 -0.26973 38 1PX 0.01465 -0.04565 0.02059 0.00852 0.14551 39 1PY -0.02472 0.03047 -0.07094 -0.00335 0.01504 40 1PZ -0.02489 0.05520 -0.04385 -0.00127 -0.12734 41 14 O 1S 0.02165 -0.02470 -0.25276 -0.10361 -0.24054 42 1PX -0.01682 0.02870 -0.00770 0.00709 -0.12993 43 1PY -0.14810 0.38610 0.10729 0.02746 -0.22572 44 1PZ -0.01427 0.03171 0.01538 0.01008 0.11766 45 15 C 1S 0.46569 0.18069 -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 0.08571 49 16 H 1S 0.21748 0.08489 -0.07652 0.21405 0.02599 50 17 H 1S 0.19698 0.07724 -0.07072 0.21169 0.06421 51 18 H 1S 0.19160 0.07521 -0.07313 0.20578 0.07694 52 19 C 1S -0.16944 0.46372 0.42034 0.13568 0.14343 53 1PX -0.00896 0.02590 -0.01456 -0.00525 -0.08638 54 1PY 0.00386 -0.01186 0.11687 0.04457 0.12340 55 1PZ 0.00974 -0.03064 0.03201 0.01679 0.11871 56 20 H 1S -0.07890 0.21805 0.21623 0.07020 0.04673 57 21 H 1S -0.07061 0.19183 0.20575 0.06777 0.12614 58 22 H 1S -0.07157 0.19531 0.20662 0.07058 0.11547 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 -0.14509 -0.15944 -0.05691 0.09781 0.06069 2 1PX 0.05900 -0.06031 0.01995 0.31945 -0.00547 3 1PY 0.18088 -0.12620 0.10325 -0.01114 -0.11077 4 1PZ 0.03144 -0.01664 0.31931 -0.13958 -0.09162 5 2 C 1S 0.05973 0.18553 0.00964 -0.03320 -0.07470 6 1PX -0.11477 -0.12115 -0.05355 -0.20670 0.02774 7 1PY -0.12475 0.12220 0.15162 0.11752 -0.03605 8 1PZ 0.03493 -0.16952 0.26573 -0.11378 0.23405 9 3 C 1S 0.33012 -0.24103 -0.05901 0.12271 -0.02699 10 1PX -0.19963 0.17195 0.01633 -0.29903 0.06419 11 1PY 0.02138 0.01976 0.08812 -0.14368 0.09461 12 1PZ 0.00362 -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 0.17746 0.07861 0.11400 -0.00339 15 1PY 0.02375 -0.19915 0.02295 -0.19171 0.10357 16 1PZ 0.02275 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 0.20834 -0.14452 0.10112 -0.18965 19 7 H 1S 0.25482 -0.22648 -0.04242 0.27851 -0.07539 20 8 H 1S -0.18337 0.30094 0.06976 0.16130 -0.08606 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 0.04596 2 1PX 0.00389 -0.00213 0.06791 -0.04152 0.06204 3 1PY -0.15319 0.03153 -0.03838 0.13919 -0.11882 4 1PZ 0.09391 -0.05082 -0.18555 0.19355 0.22936 5 2 C 1S 0.00031 -0.01420 0.06378 0.15043 0.05428 6 1PX -0.09684 -0.01514 -0.05123 -0.07552 -0.14341 7 1PY -0.14851 -0.05101 -0.01980 -0.09691 -0.04926 8 1PZ -0.02774 -0.10071 -0.21279 -0.13912 0.18419 9 3 C 1S -0.01376 -0.01042 0.01568 -0.05030 0.00516 10 1PX 0.01814 -0.00096 -0.22386 0.12250 -0.25573 11 1PY 0.11342 -0.03512 -0.08392 0.08843 0.22239 12 1PZ -0.09277 -0.02589 -0.03410 -0.07552 -0.01090 13 4 C 1S -0.05421 0.02113 0.01837 0.04596 -0.00274 14 1PX 0.03815 0.00361 0.15134 -0.01359 0.33015 15 1PY 0.15424 -0.05564 -0.20579 -0.07268 0.07671 16 1PZ -0.09173 -0.00542 0.01087 0.09420 0.03795 17 5 H 1S -0.04162 0.03306 0.14959 -0.22059 -0.08744 18 6 H 1S 0.03376 0.05998 0.18063 0.17745 -0.06553 19 7 H 1S -0.06101 -0.00156 0.15661 -0.13882 0.10788 20 8 H 1S -0.11536 0.03870 0.17180 0.08379 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28 29 30 O O O O O Eigenvalues -- -0.47991 -0.47255 -0.45722 -0.41970 -0.41957 1 1 C 1S -0.00113 0.04791 0.07692 -0.02247 0.00524 2 1PX 0.12453 -0.37353 -0.17120 -0.06495 0.04549 3 1PY 0.11381 0.20706 -0.27230 -0.03155 -0.01509 4 1PZ 0.13485 -0.03911 0.31271 -0.01640 0.03539 5 2 C 1S -0.00758 0.05185 -0.07816 -0.00984 -0.00994 6 1PX -0.09093 0.41740 0.09913 0.04871 -0.05138 7 1PY -0.11531 -0.08032 0.28903 -0.00899 0.00830 8 1PZ -0.12702 0.03157 -0.32324 -0.00844 -0.02234 9 3 C 1S 0.00880 -0.03569 -0.06448 -0.00865 0.00279 10 1PX 0.07337 -0.17970 -0.15450 -0.02891 0.00923 11 1PY 0.02518 -0.00025 -0.33642 -0.07636 -0.00632 12 1PZ -0.05000 0.06758 0.18139 -0.10601 -0.00415 13 4 C 1S 0.00574 -0.04202 0.06243 -0.00082 0.00987 14 1PX -0.05014 0.13145 0.09607 0.00978 -0.00112 15 1PY -0.00797 -0.12852 0.35205 -0.05915 0.03045 16 1PZ 0.03533 0.12403 -0.17176 -0.12262 -0.01275 17 5 H 1S -0.07982 -0.09522 -0.19024 -0.02252 -0.00489 18 6 H 1S 0.11151 -0.09135 0.17921 -0.01804 0.02367 19 7 H 1S 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0.84403 57 21 H 1S 0.00000 0.84901 58 22 H 1S 0.00000 0.00000 0.84867 Gross orbital populations: 1 1 1 C 1S 1.11515 2 1PX 0.97627 3 1PY 1.01353 4 1PZ 1.10173 5 2 C 1S 1.11470 6 1PX 0.99745 7 1PY 0.98925 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 0.82625 20 8 H 1S 0.82928 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 0.81549 28 1PZ 0.73544 29 11 O 1S 1.85049 30 1PX 1.72627 31 1PY 1.60955 32 1PZ 1.30373 33 12 O 1S 1.85009 34 1PX 1.45891 35 1PY 1.60179 36 1PZ 1.52253 37 13 O 1S 1.85018 38 1PX 1.40280 39 1PY 1.82096 40 1PZ 1.40700 41 14 O 1S 1.84982 42 1PX 1.67893 43 1PY 1.26521 44 1PZ 1.64677 45 15 C 1S 1.10453 46 1PX 0.97160 47 1PY 0.99162 48 1PZ 1.10900 49 16 H 1S 0.84366 50 17 H 1S 0.85381 51 18 H 1S 0.84780 52 19 C 1S 1.10530 53 1PX 1.14640 54 1PY 0.81119 55 1PZ 1.11187 56 20 H 1S 0.84403 57 21 H 1S 0.84901 58 22 H 1S 0.84867 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 4.212840 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138535 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 H 0.000000 0.000000 0.000000 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0.000000 0.000000 6.490049 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.433315 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 H 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 C 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 6.480937 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.440728 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176752 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843660 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853810 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847797 19 C 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 H 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 C 4.174762 0.000000 0.000000 0.000000 20 H 0.000000 0.844034 0.000000 0.000000 21 H 0.000000 0.000000 0.849011 0.000000 22 H 0.000000 0.000000 0.000000 0.848669 Mulliken charges: 1 1 C -0.206677 2 C -0.212840 3 C -0.114944 4 C -0.138535 5 H 0.188089 6 H 0.185528 7 H 0.173753 8 H 0.170721 9 C 0.620575 10 C 0.617854 11 O -0.490049 12 O -0.433315 13 O -0.480937 14 O -0.440728 15 C -0.176752 16 H 0.156340 17 H 0.146190 18 H 0.152203 19 C -0.174762 20 H 0.155966 21 H 0.150989 22 H 0.151331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018588 2 C -0.027312 3 C 0.058809 4 C 0.032186 9 C 0.620575 10 C 0.617854 11 O -0.490049 12 O -0.433315 13 O -0.480937 14 O -0.440728 15 C 0.277980 19 C 0.283524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5806 Y= 0.2517 Z= -2.7454 Tot= 3.1779 N-N= 4.307098751712D+02 E-N=-7.766609975963D+02 KE=-3.973239075523D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190352 -1.007893 2 O -1.185491 -0.976238 3 O -1.147248 -1.103908 4 O -1.124772 -0.923175 5 O -1.123673 -0.924419 6 O -0.980866 -0.921098 7 O -0.977260 -0.921327 8 O -0.886424 -0.871311 9 O -0.882444 -0.867474 10 O -0.776525 -0.708787 11 O -0.773162 -0.715956 12 O -0.687559 -0.643292 13 O -0.675465 -0.580895 14 O -0.650901 -0.589771 15 O -0.634124 -0.520802 16 O -0.625779 -0.517340 17 O -0.608070 -0.498396 18 O -0.596835 -0.523368 19 O -0.582590 -0.515840 20 O -0.549980 -0.498420 21 O -0.544772 -0.497808 22 O -0.528974 -0.465806 23 O -0.520286 -0.465238 24 O -0.514979 -0.447357 25 O -0.489301 -0.427546 26 O -0.479906 -0.387591 27 O -0.472551 -0.402246 28 O -0.457224 -0.435864 29 O -0.419704 -0.291833 30 O -0.419571 -0.286340 31 O -0.418368 -0.295257 32 O -0.405269 -0.265032 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 -0.209083 38 V 0.047440 -0.198068 39 V 0.079800 -0.226553 40 V 0.091535 -0.219753 41 V 0.105472 -0.186819 42 V 0.109579 -0.179560 43 V 0.120656 -0.142417 44 V 0.128480 -0.123832 45 V 0.135691 -0.175040 46 V 0.158808 -0.124231 47 V 0.164628 -0.092739 48 V 0.180268 -0.232056 49 V 0.184539 -0.241801 50 V 0.188910 -0.246089 51 V 0.189699 -0.243170 52 V 0.191089 -0.253699 53 V 0.192082 -0.230416 54 V 0.192532 -0.225716 55 V 0.205367 -0.267836 56 V 0.206740 -0.272732 57 V 0.207839 -0.245727 58 V 0.210197 -0.230677 Total kinetic energy from orbitals=-3.973239075523D+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 0.000028980 -0.000044577 -0.000016958 2 6 0.000013227 0.000014621 0.000005348 3 6 -0.000042487 -0.000014454 0.000017947 4 6 -0.000023675 -0.000059468 -0.000003978 5 1 0.000003540 -0.000003900 -0.000002100 6 1 0.000001250 0.000003572 0.000001100 7 1 -0.000006866 -0.000000815 0.000002714 8 1 -0.000002995 -0.000008559 -0.000001497 9 6 0.000047646 -0.000087920 -0.000001090 10 6 0.000045035 0.000044538 0.000005008 11 8 0.000257660 -0.000176682 -0.000171203 12 8 -0.000187225 0.000068326 0.000036523 13 8 0.000086188 0.000118173 -0.000076922 14 8 0.000032527 0.000033013 0.000085654 15 6 -0.000215271 0.000045989 -0.000006766 16 1 -0.000020411 0.000012794 0.000006124 17 1 -0.000027844 0.000000474 -0.000006129 18 1 -0.000011195 0.000004477 -0.000001320 19 6 0.000019276 0.000039042 0.000100485 20 1 0.000006042 0.000004554 0.000008983 21 1 -0.000001293 0.000004195 0.000012825 22 1 -0.000002108 0.000002607 0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257660 RMS 0.000066447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559358 RMS 0.000180321 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 0.10279 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 0.31748 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 --- 0.49255 0.49347 0.51098 1.02122 1.02639 RFO step: Lambda=-1.74615887D-04 EMin= 5.31034941D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05462963 RMS(Int)= 0.00083354 Iteration 2 RMS(Cart)= 0.00166483 RMS(Int)= 0.00003560 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003560 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 2.10147 R4 2.84608 0.00005 0.00000 0.00016 0.00016 2.84624 R5 2.88869 -0.00007 0.00000 0.00001 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 2.01328 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 -0.00009 -0.00009 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 2.74539 0.00000 0.00000 -0.00001 -0.00001 2.74538 R16 2.74670 0.00003 0.00000 0.00008 0.00008 2.74678 R17 2.06901 0.00000 0.00000 0.00001 0.00001 2.06901 R18 2.06767 -0.00002 0.00000 -0.00007 -0.00007 2.06759 R19 2.06979 0.00000 0.00000 0.00001 0.00001 2.06981 R20 2.06872 -0.00001 0.00000 -0.00003 -0.00003 2.06869 R21 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R22 2.06935 0.00000 0.00000 0.00001 0.00001 2.06936 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 0.00334 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 0.00152 2.00963 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 -0.00063 1.95825 A9 2.07735 0.00035 0.00000 0.00401 0.00402 2.08137 A10 1.99740 0.00005 0.00000 0.00071 0.00071 1.99812 A11 2.01288 -0.00032 0.00000 -0.00503 -0.00500 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 -0.00138 -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 2.03569 -0.00036 0.00000 -0.00143 -0.00143 2.03426 A27 1.79308 -0.00002 0.00000 -0.00012 -0.00012 1.79296 A28 1.89570 0.00003 0.00000 0.00021 0.00021 1.89591 A29 1.92534 -0.00001 0.00000 -0.00008 -0.00008 1.92526 A30 1.95383 0.00001 0.00000 0.00007 0.00007 1.95389 A31 1.95571 -0.00002 0.00000 -0.00017 -0.00017 1.95555 A32 1.93458 0.00001 0.00000 0.00008 0.00008 1.93467 A33 1.79041 0.00002 0.00000 0.00012 0.00012 1.79052 A34 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A35 1.89823 -0.00001 0.00000 -0.00008 -0.00008 1.89816 A36 1.95647 0.00000 0.00000 0.00005 0.00005 1.95652 A37 1.95672 0.00000 0.00000 0.00001 0.00001 1.95673 A38 1.93355 -0.00001 0.00000 -0.00008 -0.00008 1.93347 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 2.01976 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 -2.26337 D7 -2.01981 -0.00005 0.00000 -0.01501 -0.01500 -2.03481 D8 2.26302 -0.00009 0.00000 -0.01558 -0.01557 2.24745 D9 0.01489 -0.00036 0.00000 -0.02026 -0.02026 -0.00537 D10 -0.00362 0.00004 0.00000 0.01466 0.01466 0.01103 D11 3.14091 -0.00006 0.00000 0.00511 0.00510 -3.13718 D12 -1.97277 0.00002 0.00000 0.01341 0.01341 -1.95935 D13 1.17176 -0.00008 0.00000 0.00386 0.00386 1.17562 D14 2.05123 0.00032 0.00000 0.01852 0.01852 2.06975 D15 -1.08743 0.00022 0.00000 0.00897 0.00897 -1.07846 D16 1.09867 -0.00019 0.00000 -0.02737 -0.02739 1.07128 D17 -2.07417 -0.00056 0.00000 -0.06460 -0.06461 -2.13879 D18 -0.61412 -0.00019 0.00000 -0.02981 -0.02980 -0.64392 D19 2.49622 -0.00055 0.00000 -0.06704 -0.06702 2.42920 D20 -2.90935 -0.00004 0.00000 -0.02426 -0.02426 -2.93361 D21 0.20100 -0.00040 0.00000 -0.06149 -0.06149 0.13951 D22 -0.00362 0.00004 0.00000 0.01466 0.01465 0.01103 D23 3.12697 0.00011 0.00000 0.00565 0.00565 3.13262 D24 1.95855 -0.00010 0.00000 0.01387 0.01386 1.97241 D25 -1.19404 -0.00003 0.00000 0.00487 0.00485 -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 1.03313 D28 -2.11023 0.00000 0.00000 -0.00735 -0.00733 -2.11755 D29 1.09588 -0.00004 0.00000 -0.01159 -0.01156 1.08431 D30 -0.37454 0.00000 0.00000 -0.00869 -0.00871 -0.38325 D31 2.83157 -0.00005 0.00000 -0.01292 -0.01295 2.81862 D32 1.89827 -0.00017 0.00000 -0.01109 -0.01109 1.88718 D33 -1.17881 -0.00022 0.00000 -0.01532 -0.01532 -1.19413 D34 0.00374 -0.00004 0.00000 -0.01514 -0.01515 -0.01141 D35 -3.14122 0.00007 0.00000 -0.00416 -0.00416 3.13780 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 3.10317 0.00050 0.00000 0.03366 0.03365 3.13682 D39 -0.06648 0.00018 0.00000 0.00026 0.00027 -0.06622 D40 -3.12209 0.00010 0.00000 0.00617 0.00617 -3.11591 D41 0.07863 0.00007 0.00000 0.00233 0.00233 0.08096 D42 2.92481 -0.00003 0.00000 -0.00162 -0.00162 2.92319 D43 -1.28642 -0.00002 0.00000 -0.00151 -0.00151 -1.28793 D44 0.83715 0.00000 0.00000 -0.00132 -0.00132 0.83583 D45 -2.97173 0.00000 0.00000 0.00073 0.00073 -2.97100 D46 -0.88589 0.00002 0.00000 0.00085 0.00085 -0.88504 D47 1.23642 0.00000 0.00000 0.00069 0.00069 1.23711 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.249481 0.001800 NO RMS Displacement 0.054219 0.001200 NO Predicted change in Energy=-8.909837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022436 0.830560 -0.607316 2 6 0 0.475286 1.303462 -0.782682 3 6 0 0.032855 2.574251 -0.057382 4 6 0 -1.235247 2.166374 0.104355 5 1 0 -1.558510 0.736416 -1.577065 6 1 0 0.746330 1.453050 -1.850703 7 1 0 0.621157 3.424481 0.199585 8 1 0 -2.127940 2.549919 0.538805 9 6 0 -1.262412 -0.391327 0.239998 10 6 0 1.574766 0.531813 -0.103016 11 8 0 -1.026495 -0.595950 1.404262 12 8 0 -1.926351 -1.309241 -0.545880 13 8 0 2.387186 0.914038 0.699808 14 8 0 1.585064 -0.752341 -0.605478 15 6 0 -2.259462 -2.581679 0.071007 16 1 0 -2.959269 -3.021906 -0.646781 17 1 0 -1.344526 -3.174085 0.166154 18 1 0 -2.722591 -2.419733 1.050269 19 6 0 2.566644 -1.663365 -0.040409 20 1 0 2.500928 -2.528723 -0.707649 21 1 0 3.560825 -1.204804 -0.057163 22 1 0 2.269587 -1.909558 0.984434 --------------------------------------------------------------------- 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 1.528452 2.111250 1.341866 0.000000 5 H 1.112048 2.255861 2.866969 2.230796 0.000000 6 H 2.249897 1.111985 2.232070 2.873627 2.429141 7 H 3.175046 2.341976 1.065374 2.244580 3.890131 8 H 2.343486 3.174393 2.241666 1.064309 2.844283 9 C 1.506166 2.633966 3.249739 2.561439 2.158980 10 C 2.662523 1.505405 2.559517 3.257448 3.468732 11 O 2.466048 3.262795 3.648123 3.060028 3.308557 12 O 2.323700 3.556705 4.377057 3.602822 2.320207 13 O 3.652543 2.450467 2.978678 3.878781 4.558971 14 O 3.050350 2.342933 3.711601 4.120306 3.611431 15 C 3.692388 4.827209 5.644007 4.857380 3.770574 16 H 4.312120 5.524803 6.373160 5.518579 4.117347 17 H 4.091354 4.925488 5.915278 5.341935 4.286796 18 H 4.025236 5.239113 5.810271 4.913179 4.268401 19 C 4.407101 3.704970 4.937384 5.398355 5.013696 20 H 4.869183 4.335262 5.705662 6.054940 5.281672 21 H 5.044964 4.042070 5.169897 5.864575 5.682080 22 H 4.569390 4.082366 5.117900 5.447167 5.311947 6 7 8 9 10 6 H 0.000000 7 H 2.847084 0.000000 8 H 3.895420 2.904732 0.000000 9 C 3.436248 4.255567 3.080479 0.000000 10 C 2.142287 3.060795 4.265527 3.003236 0.000000 11 O 4.235104 4.508865 3.443644 1.205420 3.210965 12 O 4.059069 5.427121 4.013763 1.378762 3.980381 13 O 3.080268 3.109889 4.805039 3.903200 1.204429 14 O 2.667923 4.361546 5.099089 2.992203 1.378995 15 C 5.385795 6.662466 5.154554 2.412532 4.942208 16 H 5.933475 7.422378 5.756905 3.253560 5.786370 17 H 5.463494 6.885209 5.789372 2.784949 4.725294 18 H 5.953781 6.786690 5.031167 2.627374 5.339379 19 C 4.037666 5.452402 6.334537 4.044549 2.409677 20 H 4.498856 6.308506 6.983744 4.430488 3.254265 21 H 4.266422 5.489795 6.842162 4.900374 2.638631 22 H 4.654615 5.637844 6.278834 3.915894 2.761452 11 12 13 14 15 11 O 0.000000 12 O 2.263090 0.000000 13 O 3.798623 5.010121 0.000000 14 O 3.299053 3.555802 2.263623 0.000000 15 C 2.690892 1.452794 5.848655 4.310973 0.000000 16 H 3.718556 2.002579 6.774182 5.079723 1.094874 17 H 2.877644 2.079221 5.560864 3.878499 1.094124 18 H 2.515599 2.101162 6.111193 4.906891 1.095294 19 C 4.017100 4.535186 2.687588 1.453535 4.913961 20 H 4.542961 4.595009 3.721085 2.001194 4.823943 21 H 4.852831 5.509888 2.537700 2.099763 5.982304 22 H 3.572950 4.506455 2.840341 2.082196 4.668873 16 17 18 19 20 16 H 0.000000 17 H 1.814226 0.000000 18 H 1.816207 1.802712 0.000000 19 C 5.722677 4.197879 5.453226 0.000000 20 H 5.482762 3.995940 5.512468 1.094702 0.000000 21 H 6.794199 5.290596 6.494904 1.094969 1.816391 22 H 5.589195 3.915408 5.018610 1.095060 1.816598 21 22 21 H 0.000000 22 H 1.802471 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 0.430919 -1.283146 -0.571816 2 6 0 -1.102005 -0.931668 -0.727272 3 6 0 -1.354432 -2.234081 0.032143 4 6 0 -0.052480 -2.524942 0.176804 5 1 0 0.922616 -1.496746 -1.546115 6 1 0 -1.430812 -0.946380 -1.789430 7 1 0 -2.288651 -2.660479 0.315770 8 1 0 0.528705 -3.299604 0.618252 9 6 0 1.274437 -0.334881 0.239238 10 6 0 -1.643514 0.307192 -0.065276 11 8 0 1.196617 -0.012614 1.398171 12 8 0 2.298579 0.099395 -0.575331 13 8 0 -2.522655 0.409820 0.751563 14 8 0 -1.008276 1.406150 -0.604154 15 6 0 3.243791 1.038584 0.003554 16 1 0 4.057050 1.045093 -0.729465 17 1 0 2.759330 2.016168 0.085613 18 1 0 3.577850 0.685467 0.985075 19 6 0 -1.379485 2.702357 -0.061186 20 1 0 -0.894848 3.398565 -0.753137 21 1 0 -2.468805 2.813433 -0.060635 22 1 0 -0.979930 2.785987 0.954943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1745853 0.8553009 0.5761473 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 430.1652235130 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.004846 0.001985 -0.016937 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) = -0.207055766145 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.001811991 -0.000988142 0.000547551 2 6 -0.000347974 0.000527527 -0.001026592 3 6 0.000212667 -0.000435940 0.001041625 4 6 -0.000502844 0.000410748 -0.000850387 5 1 0.000185854 0.000070184 -0.000248322 6 1 0.000071024 -0.000077279 0.000059587 7 1 -0.000013840 0.000060966 -0.000075291 8 1 -0.000011802 -0.000037045 0.000079233 9 6 -0.002801424 0.001480879 0.001136150 10 6 -0.000664461 -0.000404065 0.000231176 11 8 0.001351493 -0.000684327 -0.000433356 12 8 0.000428472 -0.000334676 -0.000223126 13 8 0.000265258 0.000336429 -0.000098216 14 8 -0.000086961 0.000169607 -0.000149972 15 6 0.000060785 0.000013429 -0.000078724 16 1 -0.000014734 0.000011363 0.000000344 17 1 -0.000032092 -0.000048210 0.000022940 18 1 0.000017126 0.000039131 -0.000006402 19 6 0.000147289 -0.000101774 0.000001881 20 1 -0.000009247 0.000001322 0.000026482 21 1 0.000004939 -0.000001721 0.000007757 22 1 -0.000071520 -0.000008408 0.000035662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801424 RMS 0.000599703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872867 RMS 0.000203553 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 4.3561D-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 0.37882 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=-2.49283437D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81705 0.18295 Iteration 1 RMS(Cart)= 0.04681431 RMS(Int)= 0.00112906 Iteration 2 RMS(Cart)= 0.00139401 RMS(Int)= 0.00004318 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00004316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004316 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 -0.00032 2.88803 R3 2.10147 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 -0.00016 -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 0.00023 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 2.06901 0.00000 0.00000 0.00002 0.00002 2.06903 R18 2.06759 0.00000 0.00001 -0.00010 -0.00009 2.06751 R19 2.06981 -0.00001 0.00000 0.00000 0.00000 2.06981 R20 2.06869 -0.00002 0.00001 -0.00008 -0.00007 2.06861 R21 2.06919 0.00000 0.00000 0.00001 0.00001 2.06920 R22 2.06936 0.00005 0.00000 0.00015 0.00015 2.06951 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 2.05077 A4 1.99644 -0.00015 0.00061 -0.00655 -0.00594 1.99050 A5 2.00963 0.00000 -0.00028 0.00243 0.00213 2.01176 A6 1.92313 0.00007 0.00041 -0.00266 -0.00225 1.92089 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 0.00372 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 -0.00015 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 -0.00270 2.25083 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 2.04081 A26 2.03426 0.00002 0.00026 -0.00197 -0.00171 2.03256 A27 1.79296 -0.00002 0.00002 -0.00025 -0.00023 1.79273 A28 1.89591 0.00012 -0.00004 0.00094 0.00090 1.89681 A29 1.92526 -0.00009 0.00001 -0.00059 -0.00057 1.92469 A30 1.95389 -0.00001 -0.00001 0.00012 0.00011 1.95400 A31 1.95555 0.00001 0.00003 -0.00027 -0.00024 1.95530 A32 1.93467 -0.00001 -0.00001 0.00006 0.00004 1.93471 A33 1.79052 0.00002 -0.00002 0.00024 0.00022 1.79075 A34 1.92273 0.00004 0.00000 0.00021 0.00021 1.92294 A35 1.89816 -0.00009 0.00001 -0.00060 -0.00059 1.89757 A36 1.95652 0.00002 -0.00001 0.00022 0.00021 1.95674 A37 1.95673 -0.00001 0.00000 -0.00013 -0.00013 1.95660 A38 1.93347 0.00003 0.00002 0.00005 0.00006 1.93353 D1 -0.00969 0.00030 0.00235 -0.00101 0.00134 -0.00834 D2 -2.01061 0.00005 0.00246 -0.00439 -0.00193 -2.01254 D3 2.01976 0.00008 0.00331 -0.01056 -0.00725 2.01251 D4 1.99037 0.00014 0.00301 -0.00802 -0.00502 1.98536 D5 -0.01055 -0.00011 0.00311 -0.01140 -0.00829 -0.01884 D6 -2.26337 -0.00008 0.00397 -0.01757 -0.01360 -2.27697 D7 -2.03481 0.00023 0.00275 -0.00500 -0.00226 -2.03707 D8 2.24745 -0.00003 0.00285 -0.00838 -0.00553 2.24192 D9 -0.00537 0.00000 0.00371 -0.01455 -0.01085 -0.01622 D10 0.01103 -0.00035 -0.00268 0.00115 -0.00153 0.00951 D11 -3.13718 -0.00015 -0.00093 0.00068 -0.00025 -3.13743 D12 -1.95935 -0.00008 -0.00245 0.00142 -0.00104 -1.96039 D13 1.17562 0.00012 -0.00071 0.00095 0.00024 1.17586 D14 2.06975 -0.00003 -0.00339 0.00935 0.00596 2.07571 D15 -1.07846 0.00017 -0.00164 0.00888 0.00724 -1.07123 D16 1.07128 -0.00066 0.00501 -0.10907 -0.10406 0.96722 D17 -2.13879 0.00042 0.01182 -0.07077 -0.05894 -2.19772 D18 -0.64392 -0.00087 0.00545 -0.11454 -0.10910 -0.75302 D19 2.42920 0.00021 0.01226 -0.07624 -0.06398 2.36522 D20 -2.93361 -0.00073 0.00444 -0.10488 -0.10045 -3.03406 D21 0.13951 0.00035 0.01125 -0.06658 -0.05533 0.08419 D22 0.01103 -0.00035 -0.00268 0.00115 -0.00153 0.00951 D23 3.13262 -0.00013 -0.00103 0.00173 0.00070 3.13332 D24 1.97241 -0.00012 -0.00254 0.00150 -0.00104 1.97137 D25 -1.18919 0.00010 -0.00089 0.00208 0.00119 -1.18800 D26 -2.08845 -0.00007 -0.00206 -0.00120 -0.00327 -2.09172 D27 1.03313 0.00015 -0.00041 -0.00062 -0.00104 1.03210 D28 -2.11755 -0.00008 0.00134 -0.02355 -0.02220 -2.13976 D29 1.08431 0.00006 0.00212 -0.01782 -0.01570 1.06861 D30 -0.38325 -0.00023 0.00159 -0.02761 -0.02602 -0.40926 D31 2.81862 -0.00009 0.00237 -0.02188 -0.01952 2.79910 D32 1.88718 -0.00010 0.00203 -0.02890 -0.02687 1.86032 D33 -1.19413 0.00004 0.00280 -0.02317 -0.02037 -1.21450 D34 -0.01141 0.00036 0.00277 -0.00119 0.00158 -0.00983 D35 3.13780 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 3.13682 -0.00047 -0.00616 0.00773 0.00160 3.13841 D39 -0.06622 0.00051 -0.00005 0.04220 0.04212 -0.02409 D40 -3.11591 0.00003 -0.00113 0.00773 0.00660 -3.10931 D41 0.08096 0.00018 -0.00043 0.01310 0.01268 0.09364 D42 2.92319 -0.00005 0.00030 -0.00420 -0.00391 2.91928 D43 -1.28793 -0.00001 0.00028 -0.00378 -0.00351 -1.29144 D44 0.83583 -0.00001 0.00024 -0.00347 -0.00323 0.83260 D45 -2.97100 -0.00002 -0.00013 0.00166 0.00152 -2.96948 D46 -0.88504 0.00002 -0.00016 0.00214 0.00199 -0.88305 D47 1.23711 0.00003 -0.00013 0.00195 0.00182 1.23893 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.205139 0.001800 NO RMS Displacement 0.046771 0.001200 NO Predicted change in Energy=-1.118675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012904 0.813285 -0.610496 2 6 0 0.479659 1.301286 -0.789550 3 6 0 0.027767 2.563679 -0.055037 4 6 0 -1.236030 2.143646 0.107830 5 1 0 -1.553880 0.724428 -1.578205 6 1 0 0.746034 1.456314 -1.857899 7 1 0 0.608682 3.418397 0.203920 8 1 0 -2.130929 2.516491 0.547105 9 6 0 -1.246808 -0.416679 0.226971 10 6 0 1.591025 0.545737 -0.111646 11 8 0 -0.925541 -0.667633 1.361281 12 8 0 -1.975255 -1.299524 -0.542206 13 8 0 2.412785 0.948352 0.671645 14 8 0 1.605913 -0.745975 -0.593562 15 6 0 -2.318805 -2.573430 0.065717 16 1 0 -3.067823 -2.975530 -0.624254 17 1 0 -1.420750 -3.197193 0.103457 18 1 0 -2.727258 -2.416938 1.069881 19 6 0 2.595748 -1.641030 -0.016926 20 1 0 2.534354 -2.517495 -0.669863 21 1 0 3.586617 -1.175803 -0.043558 22 1 0 2.302789 -1.872734 1.012548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580491 0.000000 3 C 2.110785 1.528839 0.000000 4 C 1.528280 2.111504 1.341692 0.000000 5 H 1.112210 2.256108 2.864349 2.226639 0.000000 6 H 2.250193 1.111917 2.234385 2.874908 2.429711 7 H 3.174811 2.342176 1.065394 2.244368 3.887173 8 H 2.343273 3.174671 2.241600 1.064340 2.839263 9 C 1.506278 2.639206 3.253706 2.563118 2.157563 10 C 2.664748 1.505172 2.553247 3.254800 3.474644 11 O 2.467520 3.236867 3.654604 3.093676 3.312585 12 O 2.322659 3.584968 4.378786 3.581120 2.312408 13 O 3.660257 2.448802 2.970801 3.880782 4.565786 14 O 3.047914 2.344811 3.705990 4.113211 3.621588 15 C 3.692219 4.855545 5.648971 4.839936 3.763437 16 H 4.310220 5.559057 6.370990 5.486107 4.109955 17 H 4.093897 4.964406 5.942303 5.344034 4.269054 18 H 4.024551 5.250428 5.801909 4.893693 4.272863 19 C 4.404356 3.705672 4.927022 5.387193 5.025176 20 H 4.866278 4.338109 5.699063 6.045398 5.296113 21 H 5.043162 4.042977 5.162293 5.856585 5.691286 22 H 4.565391 4.079923 5.098748 5.428911 5.322702 6 7 8 9 10 6 H 0.000000 7 H 2.849515 0.000000 8 H 3.896785 2.904596 0.000000 9 C 3.438925 4.260421 3.080201 0.000000 10 C 2.143025 3.052337 4.262718 3.015660 0.000000 11 O 4.203384 4.515415 3.500641 1.205342 3.158304 12 O 4.090368 5.430674 3.971499 1.379016 4.038406 13 O 3.071592 3.094298 4.808317 3.931116 1.204548 14 O 2.681048 4.355737 5.090068 2.986591 1.378762 15 C 5.415938 6.670178 5.116085 2.413868 5.004741 16 H 5.975670 7.421918 5.693166 3.253982 5.862333 17 H 5.495179 6.920601 5.774717 2.788686 4.809010 18 H 5.969735 6.777132 4.996761 2.627407 5.368521 19 C 4.050205 5.440129 6.320172 4.040267 2.408399 20 H 4.516710 6.301312 6.970430 4.417571 3.253439 21 H 4.276539 5.480513 6.831709 4.900149 2.636422 22 H 4.663209 5.614264 6.256180 3.916232 2.760331 11 12 13 14 15 11 O 0.000000 12 O 2.263725 0.000000 13 O 3.772457 5.077527 0.000000 14 O 3.199345 3.624061 2.263302 0.000000 15 C 2.692904 1.452733 5.929423 4.379230 0.000000 16 H 3.722648 2.002357 6.863911 5.178384 1.094884 17 H 2.868105 2.079784 5.674890 3.956639 1.094078 18 H 2.528075 2.100702 6.156607 4.933105 1.095294 19 C 3.904667 4.613742 2.685610 1.453755 5.002902 20 H 4.417965 4.672936 3.718403 2.001526 4.908907 21 H 4.753039 5.585551 2.530105 2.100106 6.069540 22 H 3.463524 4.587755 2.843738 2.082021 4.769340 16 17 18 19 20 16 H 0.000000 17 H 1.814262 0.000000 18 H 1.816068 1.802702 0.000000 19 C 5.850280 4.309105 5.487948 0.000000 20 H 5.621056 4.086914 5.542688 1.094663 0.000000 21 H 6.917934 5.401977 6.530328 1.094974 1.816494 22 H 5.721780 4.055291 5.059725 1.095139 1.816548 21 22 21 H 0.000000 22 H 1.802578 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 0.458862 -1.269970 -0.554483 2 6 0 -1.081529 -0.959506 -0.724068 3 6 0 -1.305226 -2.254282 0.057510 4 6 0 0.002599 -2.510857 0.212108 5 1 0 0.960110 -1.493686 -1.521806 6 1 0 -1.403597 -0.997986 -1.787623 7 1 0 -2.229973 -2.699266 0.343687 8 1 0 0.600676 -3.263276 0.669261 9 6 0 1.282508 -0.290352 0.239764 10 6 0 -1.663371 0.269999 -0.079616 11 8 0 1.142653 0.124937 1.362628 12 8 0 2.342678 0.088697 -0.556506 13 8 0 -2.566373 0.354429 0.713098 14 8 0 -1.042348 1.382075 -0.607443 15 6 0 3.280337 1.044350 0.007371 16 1 0 4.121125 0.998683 -0.692459 17 1 0 2.810091 2.032158 0.017940 18 1 0 3.570553 0.739893 1.018681 19 6 0 -1.450822 2.668976 -0.068518 20 1 0 -0.971592 3.377119 -0.752008 21 1 0 -2.542255 2.755612 -0.083878 22 1 0 -1.068170 2.759506 0.953592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1938270 0.8426842 0.5712649 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 430.0124546581 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.007043 0.003209 -0.008754 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) = -0.207148025776 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.000379255 -0.000486034 0.000506095 2 6 -0.000680585 0.000384367 -0.000269172 3 6 0.000056595 0.000006006 0.000470273 4 6 -0.000563476 0.000221048 -0.000265985 5 1 0.000318737 -0.000043562 -0.000545906 6 1 0.000034182 -0.000041555 0.000211625 7 1 0.000038490 0.000063976 -0.000046592 8 1 0.000019370 0.000006701 0.000020277 9 6 0.001556361 -0.000064761 0.000023433 10 6 -0.000334646 -0.001073586 -0.000338181 11 8 -0.000566421 0.000103416 0.000061088 12 8 -0.000623878 0.000307120 0.000175412 13 8 0.000237933 0.000448752 0.000218618 14 8 -0.000044145 0.000298267 -0.000217892 15 6 0.000042084 0.000128867 0.000035104 16 1 -0.000006145 -0.000016041 -0.000012461 17 1 0.000057356 0.000008014 0.000030874 18 1 0.000061008 -0.000046672 -0.000036944 19 6 0.000212310 -0.000218707 -0.000104465 20 1 -0.000030491 0.000024954 0.000046903 21 1 -0.000013025 0.000006423 -0.000008180 22 1 -0.000150869 -0.000016994 0.000046075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556361 RMS 0.000341636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793910 RMS 0.000210512 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= 7.3261D-01 6.6556D-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 0.10981 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16024 0.20087 0.24479 0.24701 0.24983 Eigenvalues --- 0.24998 0.25000 0.25013 0.26138 0.26688 Eigenvalues --- 0.29600 0.31797 0.31888 0.32389 0.32489 Eigenvalues --- 0.34211 0.34240 0.34245 0.34256 0.34274 Eigenvalues --- 0.34338 0.37799 0.37823 0.37886 0.37959 Eigenvalues --- 0.49247 0.49360 0.51109 1.02118 1.02721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.69578948D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87290 0.30271 -0.17561 Iteration 1 RMS(Cart)= 0.04262900 RMS(Int)= 0.00048379 Iteration 2 RMS(Cart)= 0.00086205 RMS(Int)= 0.00002394 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002394 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 0.00010 0.00000 0.00029 0.00029 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 -0.00012 0.00000 -0.00017 -0.00017 2.27760 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 2.60521 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 2.06903 0.00002 0.00000 0.00005 0.00005 2.06908 R18 2.06751 0.00004 0.00000 0.00005 0.00004 2.06755 R19 2.06981 -0.00006 0.00000 -0.00014 -0.00014 2.06967 R20 2.06861 -0.00005 0.00000 -0.00015 -0.00014 2.06847 R21 2.06920 -0.00001 0.00000 -0.00001 -0.00001 2.06919 R22 2.06951 0.00009 -0.00002 0.00028 0.00027 2.06978 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 2.05077 -0.00011 -0.00021 0.00322 0.00304 2.05382 A4 1.99050 -0.00012 0.00017 -0.00159 -0.00140 1.98909 A5 2.01176 -0.00021 0.00000 -0.00112 -0.00109 2.01068 A6 1.92089 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 2.00266 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 0.00002 -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 1.64832 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 -0.00042 -0.00059 2.13165 A22 2.25083 -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 2.04081 -0.00032 -0.00002 -0.00004 -0.00005 2.04076 A26 2.03256 0.00041 -0.00003 0.00024 0.00021 2.03276 A27 1.79273 0.00003 0.00001 0.00006 0.00007 1.79280 A28 1.89681 -0.00006 -0.00008 0.00019 0.00011 1.89692 A29 1.92469 0.00005 0.00006 -0.00011 -0.00005 1.92464 A30 1.95400 0.00002 0.00000 0.00017 0.00017 1.95417 A31 1.95530 0.00001 0.00000 0.00003 0.00003 1.95534 A32 1.93471 -0.00005 0.00001 -0.00031 -0.00030 1.93441 A33 1.79075 0.00000 -0.00001 0.00011 0.00010 1.79085 A34 1.92294 0.00004 -0.00003 0.00037 0.00034 1.92328 A35 1.89757 -0.00018 0.00006 -0.00125 -0.00118 1.89639 A36 1.95674 0.00004 -0.00002 0.00044 0.00042 1.95716 A37 1.95660 -0.00001 0.00002 -0.00030 -0.00029 1.95631 A38 1.93353 0.00010 -0.00002 0.00054 0.00052 1.93405 D1 -0.00834 0.00016 -0.00243 0.01951 0.01708 0.00874 D2 -2.01254 0.00008 -0.00211 0.01750 0.01540 -1.99714 D3 2.01251 0.00041 -0.00226 0.01890 0.01664 2.02915 D4 1.98536 0.00012 -0.00225 0.01782 0.01555 2.00091 D5 -0.01884 0.00004 -0.00193 0.01580 0.01387 -0.00497 D6 -2.27697 0.00038 -0.00208 0.01720 0.01511 -2.26187 D7 -2.03707 0.00026 -0.00235 0.01980 0.01745 -2.01962 D8 2.24192 0.00018 -0.00203 0.01779 0.01577 2.25768 D9 -0.01622 0.00051 -0.00218 0.01918 0.01700 0.00079 D10 0.00951 -0.00018 0.00277 -0.02223 -0.01947 -0.00996 D11 -3.13743 -0.00005 0.00093 -0.00801 -0.00709 3.13866 D12 -1.96039 0.00006 0.00249 -0.01908 -0.01658 -1.97696 D13 1.17586 0.00018 0.00065 -0.00486 -0.00420 1.17166 D14 2.07571 -0.00020 0.00249 -0.01842 -0.01593 2.05979 D15 -1.07123 -0.00007 0.00066 -0.00420 -0.00355 -1.07478 D16 0.96722 0.00032 0.00842 -0.05048 -0.04209 0.92513 D17 -2.19772 -0.00024 -0.00386 -0.06474 -0.06864 -2.26636 D18 -0.75302 0.00013 0.00863 -0.05262 -0.04395 -0.79697 D19 2.36522 -0.00042 -0.00364 -0.06689 -0.07050 2.29473 D20 -3.03406 0.00012 0.00851 -0.05062 -0.04211 -3.07617 D21 0.08419 -0.00043 -0.00377 -0.06488 -0.06866 0.01553 D22 0.00951 -0.00018 0.00277 -0.02223 -0.01946 -0.00996 D23 3.13332 -0.00013 0.00090 -0.00673 -0.00583 3.12749 D24 1.97137 0.00005 0.00257 -0.02074 -0.01819 1.95319 D25 -1.18800 0.00011 0.00070 -0.00524 -0.00456 -1.19255 D26 -2.09172 0.00018 0.00239 -0.02068 -0.01828 -2.11000 D27 1.03210 0.00023 0.00052 -0.00518 -0.00465 1.02745 D28 -2.13976 -0.00006 0.00154 -0.01289 -0.01132 -2.15108 D29 1.06861 0.00004 -0.00003 -0.00050 -0.00050 1.06811 D30 -0.40926 -0.00005 0.00178 -0.01365 -0.01190 -0.42116 D31 2.79910 0.00005 0.00021 -0.00125 -0.00108 2.79803 D32 1.86032 0.00013 0.00147 -0.01237 -0.01090 1.84941 D33 -1.21450 0.00023 -0.00010 0.00002 -0.00008 -1.21458 D34 -0.00983 0.00019 -0.00286 0.02299 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 -0.00520 -0.02930 D40 -3.10931 0.00009 0.00025 0.00579 0.00603 -3.10328 D41 0.09364 0.00021 -0.00120 0.01734 0.01615 0.10978 D42 2.91928 0.00002 0.00021 -0.00181 -0.00160 2.91767 D43 -1.29144 0.00003 0.00018 -0.00151 -0.00132 -1.29276 D44 0.83260 -0.00004 0.00018 -0.00183 -0.00166 0.83094 D45 -2.96948 -0.00003 -0.00007 0.00225 0.00219 -2.96729 D46 -0.88305 0.00004 -0.00010 0.00300 0.00289 -0.88015 D47 1.23893 0.00006 -0.00011 0.00310 0.00299 1.24192 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.173023 0.001800 NO RMS Displacement 0.042658 0.001200 NO Predicted change in Energy=-5.872043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994896 0.790872 -0.624454 2 6 0 0.490788 1.302124 -0.784363 3 6 0 0.014983 2.548189 -0.036312 4 6 0 -1.250179 2.118998 0.087603 5 1 0 -1.519349 0.693450 -1.600949 6 1 0 0.764987 1.474206 -1.847816 7 1 0 0.582620 3.405401 0.243325 8 1 0 -2.158492 2.480500 0.508464 9 6 0 -1.224824 -0.439973 0.212322 10 6 0 1.606172 0.552566 -0.106584 11 8 0 -0.885447 -0.700270 1.339132 12 8 0 -2.005395 -1.296668 -0.535083 13 8 0 2.421056 0.960600 0.681441 14 8 0 1.642793 -0.732412 -0.604663 15 6 0 -2.376254 -2.557495 0.083652 16 1 0 -3.159383 -2.932283 -0.583485 17 1 0 -1.500424 -3.213115 0.095531 18 1 0 -2.748785 -2.386722 1.099312 19 6 0 2.634519 -1.624012 -0.025295 20 1 0 2.594136 -2.491516 -0.691573 21 1 0 3.619935 -1.146629 -0.028734 22 1 0 2.326830 -1.874158 0.995682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579306 0.000000 3 C 2.110434 1.529264 0.000000 4 C 1.528436 2.111533 1.341713 0.000000 5 H 1.112692 2.253430 2.870944 2.226174 0.000000 6 H 2.249611 1.111634 2.235508 2.867490 2.426667 7 H 3.174486 2.342723 1.065468 2.244601 3.895421 8 H 2.343566 3.174689 2.241730 1.064349 2.837547 9 C 1.506002 2.640380 3.244696 2.562134 2.158552 10 C 2.662806 1.505092 2.553298 3.263458 3.467254 11 O 2.468026 3.226893 3.640756 3.106063 3.314870 12 O 2.320973 3.612034 4.371913 3.553149 2.309303 13 O 3.660998 2.447684 2.970656 3.895189 4.561520 14 O 3.046012 2.344940 3.706094 4.120565 3.608990 15 C 3.690680 4.885697 5.639186 4.810161 3.760427 16 H 4.306804 5.594131 6.357010 5.441586 4.107418 17 H 4.099494 5.012637 5.958731 5.337988 4.259067 18 H 4.018034 5.258389 5.769004 4.854986 4.276726 19 C 4.400376 3.705946 4.926393 5.395716 5.010781 20 H 4.864127 4.338709 5.699125 6.053323 5.281262 21 H 5.040383 4.044618 5.162114 5.864799 5.680668 22 H 4.556434 4.077791 5.095763 5.437361 5.303602 6 7 8 9 10 6 H 0.000000 7 H 2.852305 0.000000 8 H 3.887339 2.905070 0.000000 9 C 3.444938 4.249085 3.080357 0.000000 10 C 2.142172 3.051026 4.274097 3.016848 0.000000 11 O 4.196298 4.495837 3.525330 1.205251 3.141315 12 O 4.132315 5.423394 3.921661 1.379069 4.080036 13 O 3.066512 3.090120 4.828278 3.933716 1.204787 14 O 2.680510 4.354830 5.100158 2.996033 1.378620 15 C 5.463751 6.658570 5.060561 2.413761 5.056519 16 H 6.034597 7.406244 5.611805 3.253834 5.923017 17 H 5.556947 6.940150 5.746374 2.789249 4.885913 18 H 5.994908 6.736443 4.938360 2.626602 5.390663 19 C 4.051627 5.438514 6.332840 4.043876 2.408650 20 H 4.517703 6.300307 6.982013 4.428353 3.253417 21 H 4.281188 5.479077 6.843600 4.901955 2.636014 22 H 4.662228 5.610887 6.270449 3.909576 2.761038 11 12 13 14 15 11 O 0.000000 12 O 2.263328 0.000000 13 O 3.758193 5.115531 0.000000 14 O 3.189259 3.692222 2.264078 0.000000 15 C 2.692214 1.452602 5.979007 4.467376 0.000000 16 H 3.721441 2.002316 6.920685 5.282119 1.094911 17 H 2.870389 2.079769 5.756839 4.064969 1.094101 18 H 2.524611 2.100499 6.173041 4.992618 1.095221 19 C 3.886531 4.679299 2.687984 1.454008 5.098147 20 H 4.409062 4.754770 3.719171 2.001763 5.030915 21 H 4.729563 5.650066 2.526277 2.100563 6.160963 22 H 3.437251 4.630865 2.853678 2.081489 4.839189 16 17 18 19 20 16 H 0.000000 17 H 1.814408 0.000000 18 H 1.816050 1.802472 0.000000 19 C 5.965941 4.431434 5.552155 0.000000 20 H 5.771390 4.231508 5.636050 1.094588 0.000000 21 H 7.032458 5.523033 6.585660 1.094966 1.816684 22 H 5.806198 4.153427 5.102483 1.095281 1.816429 21 22 21 H 0.000000 22 H 1.803010 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 0.492862 -1.235424 -0.563365 2 6 0 -1.060379 -0.992512 -0.713841 3 6 0 -1.218229 -2.286982 0.084957 4 6 0 0.101408 -2.499739 0.201087 5 1 0 0.989697 -1.432875 -1.539198 6 1 0 -1.396015 -1.054724 -1.771767 7 1 0 -2.119164 -2.764876 0.393430 8 1 0 0.737587 -3.230356 0.641897 9 6 0 1.285122 -0.227584 0.226968 10 6 0 -1.683408 0.218593 -0.073248 11 8 0 1.121749 0.203636 1.340517 12 8 0 2.368060 0.132164 -0.547407 13 8 0 -2.584933 0.271981 0.724195 14 8 0 -1.116801 1.349898 -0.620695 15 6 0 3.296151 1.091949 0.024882 16 1 0 4.155459 1.028715 -0.650707 17 1 0 2.832261 2.082647 0.005378 18 1 0 3.556570 0.803878 1.048945 19 6 0 -1.565055 2.624314 -0.083044 20 1 0 -1.129046 3.345119 -0.781943 21 1 0 -2.659144 2.667370 -0.074979 22 1 0 -1.163635 2.737984 0.929666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2057156 0.8297783 0.5670473 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 429.6563231787 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.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) = -0.207177531578 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 0.000344679 -0.000144827 -0.001557156 2 6 -0.000266536 -0.000184176 0.001564244 3 6 -0.000318426 0.000796490 -0.001355714 4 6 -0.000029955 -0.000657498 0.001470786 5 1 0.000138703 -0.000251550 -0.000354989 6 1 -0.000027270 0.000152689 0.000151136 7 1 0.000073871 -0.000038552 0.000075621 8 1 0.000006522 0.000041344 -0.000126114 9 6 -0.000686598 0.001187847 0.000894278 10 6 0.000711324 -0.000548310 -0.000886159 11 8 0.000370141 -0.000272467 -0.000149741 12 8 -0.000098482 -0.000037242 -0.000131331 13 8 -0.000178772 0.000016481 0.000353269 14 8 -0.000215601 0.000126253 0.000137243 15 6 0.000160319 -0.000011096 -0.000025205 16 1 0.000001215 -0.000015934 -0.000006905 17 1 0.000027418 -0.000022039 0.000019539 18 1 0.000020877 -0.000032430 0.000016957 19 6 0.000100518 -0.000116740 -0.000092740 20 1 -0.000012532 0.000017027 0.000021953 21 1 -0.000025570 0.000018379 -0.000018580 22 1 -0.000095846 -0.000023649 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564244 RMS 0.000483376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625145 RMS 0.000216216 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= 1.1193D+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 0.34274 Eigenvalues --- 0.34338 0.37795 0.37822 0.37886 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=-1.58978139D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68762 0.37109 -0.01015 -0.04857 Iteration 1 RMS(Cart)= 0.01226453 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 0.00075 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 2.27760 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 2.60521 -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 2.06908 0.00001 -0.00001 0.00005 0.00003 2.06911 R18 2.06755 0.00004 -0.00002 0.00009 0.00007 2.06762 R19 2.06967 0.00000 0.00004 -0.00009 -0.00004 2.06963 R20 2.06847 -0.00003 0.00004 -0.00013 -0.00009 2.06838 R21 2.06919 -0.00001 0.00001 -0.00003 -0.00003 2.06916 R22 2.06978 0.00003 -0.00007 0.00021 0.00014 2.06992 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 0.00270 1.99180 A5 2.01068 -0.00042 0.00054 -0.00441 -0.00388 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 2.00266 -0.00023 -0.00022 -0.00179 -0.00201 2.00066 A11 1.99993 0.00053 -0.00060 0.00494 0.00434 2.00427 A12 1.90192 -0.00008 0.00037 -0.00143 -0.00106 1.90086 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 1.64832 -0.00019 0.00017 -0.00031 -0.00012 1.64820 A17 2.24194 0.00010 -0.00010 0.00019 0.00009 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 0.00008 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 2.04076 -0.00024 0.00016 -0.00068 -0.00052 2.04025 A26 2.03276 0.00036 -0.00023 0.00103 0.00079 2.03355 A27 1.79280 0.00002 -0.00004 0.00014 0.00010 1.79289 A28 1.89692 -0.00001 0.00003 -0.00007 -0.00004 1.89688 A29 1.92464 0.00004 -0.00002 0.00019 0.00017 1.92481 A30 1.95417 -0.00001 -0.00004 0.00007 0.00002 1.95419 A31 1.95534 0.00000 -0.00003 0.00009 0.00006 1.95540 A32 1.93441 -0.00004 0.00010 -0.00038 -0.00027 1.93413 A33 1.79085 0.00000 -0.00001 0.00003 0.00002 1.79086 A34 1.92328 -0.00002 -0.00009 0.00017 0.00008 1.92336 A35 1.89639 -0.00010 0.00033 -0.00106 -0.00072 1.89567 A36 1.95716 0.00003 -0.00012 0.00039 0.00027 1.95743 A37 1.95631 -0.00001 0.00008 -0.00027 -0.00019 1.95612 A38 1.93405 0.00008 -0.00016 0.00064 0.00048 1.93452 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 2.02872 D4 2.00091 -0.00009 -0.00595 0.00334 -0.00261 1.99830 D5 -0.00497 0.00018 -0.00565 0.00501 -0.00064 -0.00560 D6 -2.26187 0.00049 -0.00657 0.00908 0.00251 -2.25936 D7 -2.01962 0.00005 -0.00631 0.00526 -0.00105 -2.02068 D8 2.25768 0.00032 -0.00601 0.00693 0.00092 2.25860 D9 0.00079 0.00063 -0.00693 0.01100 0.00406 0.00485 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 1.17313 D14 2.05979 0.00005 0.00622 -0.00124 0.00499 2.06477 D15 -1.07478 -0.00020 0.00197 -0.00191 0.00007 -1.07471 D16 0.92513 -0.00036 0.00571 -0.03508 -0.02937 0.89576 D17 -2.26636 0.00014 0.01484 -0.03422 -0.01936 -2.28572 D18 -0.79697 -0.00019 0.00588 -0.03265 -0.02679 -0.82376 D19 2.29473 0.00030 0.01501 -0.03179 -0.01678 2.27794 D20 -3.07617 -0.00031 0.00608 -0.03485 -0.02878 -3.10495 D21 0.01553 0.00019 0.01521 -0.03399 -0.01877 -0.00324 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 1.95319 0.00034 0.00629 -0.00015 0.00614 1.95933 D25 -1.19255 -0.00003 0.00173 0.00021 0.00195 -1.19061 D26 -2.11000 0.00050 0.00607 0.00072 0.00678 -2.10322 D27 1.02745 0.00013 0.00150 0.00108 0.00258 1.03003 D28 -2.15108 0.00002 0.00188 0.00460 0.00647 -2.14461 D29 1.06811 -0.00026 -0.00133 -0.00487 -0.00621 1.06190 D30 -0.42116 0.00025 0.00177 0.00744 0.00922 -0.41195 D31 2.79803 -0.00003 -0.00144 -0.00203 -0.00346 2.79457 D32 1.84941 0.00030 0.00129 0.00783 0.00912 1.85854 D33 -1.21458 0.00002 -0.00191 -0.00164 -0.00355 -1.21814 D34 0.01029 -0.00044 -0.00693 0.00038 -0.00653 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 -3.13530 D39 -0.02930 -0.00005 0.00411 -0.00416 -0.00005 -0.02935 D40 -3.10328 0.00018 -0.00120 0.01216 0.01097 -3.09231 D41 0.10978 -0.00008 -0.00419 0.00355 -0.00064 0.10914 D42 2.91767 0.00001 0.00019 -0.00059 -0.00040 2.91727 D43 -1.29276 0.00001 0.00013 -0.00048 -0.00034 -1.29311 D44 0.83094 -0.00002 0.00026 -0.00087 -0.00060 0.83034 D45 -2.96729 0.00000 -0.00056 0.00292 0.00236 -2.96493 D46 -0.88015 0.00003 -0.00075 0.00347 0.00272 -0.87743 D47 1.24192 0.00006 -0.00079 0.00368 0.00289 1.24481 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.056157 0.001800 NO RMS Displacement 0.012272 0.001200 NO Predicted change in Energy=-3.108121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990912 0.790029 -0.628536 2 6 0 0.492436 1.306467 -0.785728 3 6 0 0.011096 2.551879 -0.039887 4 6 0 -1.250852 2.114478 0.089221 5 1 0 -1.513646 0.692312 -1.606377 6 1 0 0.767323 1.480373 -1.848487 7 1 0 0.574973 3.412083 0.238341 8 1 0 -2.160146 2.470754 0.512335 9 6 0 -1.216786 -0.441444 0.207793 10 6 0 1.608792 0.556505 -0.109485 11 8 0 -0.855730 -0.711859 1.325416 12 8 0 -2.013722 -1.290636 -0.530964 13 8 0 2.418125 0.961860 0.685781 14 8 0 1.643154 -0.728585 -0.607211 15 6 0 -2.374147 -2.555688 0.085242 16 1 0 -3.171488 -2.923939 -0.568596 17 1 0 -1.499400 -3.212824 0.074018 18 1 0 -2.725308 -2.392568 1.109712 19 6 0 2.625378 -1.625939 -0.020380 20 1 0 2.587377 -2.491831 -0.688814 21 1 0 3.612881 -1.152968 -0.013141 22 1 0 2.305993 -1.876805 0.996900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578524 0.000000 3 C 2.110602 1.529385 0.000000 4 C 1.528695 2.111273 1.341828 0.000000 5 H 1.113091 2.252779 2.869968 2.228603 0.000000 6 H 2.248610 1.111424 2.234063 2.868769 2.425381 7 H 3.174687 2.342893 1.065513 2.244917 3.893901 8 H 2.343827 3.174385 2.241835 1.064317 2.840732 9 C 1.505653 2.638885 3.244846 2.558898 2.159801 10 C 2.661279 1.505324 2.557145 3.262565 3.465364 11 O 2.468171 3.216849 3.642448 3.110062 3.316619 12 O 2.320524 3.618104 4.371038 3.544207 2.310557 13 O 3.657662 2.447932 2.974650 3.891762 4.559108 14 O 3.040551 2.344666 3.707683 4.116224 3.603147 15 C 3.690073 4.887957 5.638464 4.803359 3.761854 16 H 4.307211 5.600698 6.355546 5.432054 4.111290 17 H 4.095727 5.013040 5.960401 5.333119 4.251355 18 H 4.019771 5.256370 5.766892 4.850658 4.285061 19 C 4.391391 3.705969 4.928389 5.387754 5.002119 20 H 4.855759 4.338806 5.700644 6.046109 5.272484 21 H 5.034765 4.047578 5.167152 5.860255 5.676684 22 H 4.541325 4.074306 5.094578 5.422672 5.288389 6 7 8 9 10 6 H 0.000000 7 H 2.850150 0.000000 8 H 3.889011 2.905520 0.000000 9 C 3.443596 4.249824 3.076292 0.000000 10 C 2.141432 3.056810 4.272692 3.013380 0.000000 11 O 4.184954 4.498393 3.534350 1.205225 3.121146 12 O 4.141083 5.422982 3.906145 1.379129 4.088053 13 O 3.068635 3.098549 4.823630 3.925597 1.204899 14 O 2.680922 4.359024 5.094530 2.987631 1.378538 15 C 5.467900 6.658456 5.049091 2.413406 5.058405 16 H 6.045686 7.404883 5.594098 3.253678 5.930881 17 H 5.555192 6.944020 5.738621 2.788963 4.889005 18 H 5.995755 6.733878 4.932359 2.626020 5.382183 19 C 4.055061 5.445435 6.322018 4.027073 2.409242 20 H 4.520602 6.305996 6.972014 4.413575 3.253552 21 H 4.289543 5.489245 6.836324 4.886795 2.635897 22 H 4.662014 5.616420 6.251597 3.884961 2.762458 11 12 13 14 15 11 O 0.000000 12 O 2.263200 0.000000 13 O 3.732103 5.118151 0.000000 14 O 3.159074 3.700603 2.264952 0.000000 15 C 2.691343 1.452574 5.974919 4.467271 0.000000 16 H 3.720661 2.002378 6.922187 5.291678 1.094928 17 H 2.869692 2.079744 5.757538 4.063394 1.094138 18 H 2.523219 2.100578 6.155226 4.979973 1.095199 19 C 3.842502 4.679142 2.690413 1.454090 5.086339 20 H 4.368113 4.757930 3.721040 2.001813 5.021949 21 H 4.685595 5.652058 2.527535 2.100677 6.149944 22 H 3.385485 4.619296 2.857864 2.081090 4.816193 16 17 18 19 20 16 H 0.000000 17 H 1.814466 0.000000 18 H 1.816081 1.802314 0.000000 19 C 5.965652 4.420510 5.522198 0.000000 20 H 5.776305 4.219419 5.609740 1.094539 0.000000 21 H 7.033672 5.512352 6.555155 1.094951 1.816795 22 H 5.792242 4.137351 5.058926 1.095353 1.816332 21 22 21 H 0.000000 22 H 1.803353 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 0.486432 -1.237438 -0.562100 2 6 0 -1.065895 -0.993541 -0.712204 3 6 0 -1.225365 -2.286991 0.088153 4 6 0 0.094288 -2.496391 0.211315 5 1 0 0.982124 -1.439076 -1.538114 6 1 0 -1.402036 -1.058706 -1.769572 7 1 0 -2.126935 -2.764348 0.395761 8 1 0 0.730016 -3.224306 0.657142 9 6 0 1.279034 -0.228322 0.225593 10 6 0 -1.684880 0.223062 -0.077590 11 8 0 1.101932 0.225836 1.327837 12 8 0 2.375425 0.110161 -0.539490 13 8 0 -2.580850 0.282953 0.725798 14 8 0 -1.110488 1.349168 -0.627431 15 6 0 3.299965 1.076054 0.028182 16 1 0 4.169318 0.994929 -0.632508 17 1 0 2.841994 2.068659 -0.018015 18 1 0 3.542807 0.807157 1.061710 19 6 0 -1.542436 2.628072 -0.086872 20 1 0 -1.105247 3.344398 -0.789553 21 1 0 -2.635954 2.681385 -0.069764 22 1 0 -1.131096 2.737942 0.922349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076565 0.8321642 0.5679876 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 429.8684726098 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001886 0.000703 0.002083 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) = -0.207213043636 A.U. after 12 cycles NFock= 11 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 -0.000059267 -0.000010608 -0.000909559 2 6 0.000232778 0.000078793 0.000653946 3 6 -0.000096774 0.000219886 -0.000635343 4 6 -0.000097386 -0.000201339 0.000603896 5 1 0.000113482 -0.000158654 0.000002314 6 1 0.000003709 0.000175493 -0.000079486 7 1 0.000021077 -0.000061416 0.000040250 8 1 0.000016539 0.000022931 -0.000087886 9 6 -0.000027734 0.000462526 0.000429412 10 6 0.000021934 -0.000481549 0.000422693 11 8 0.000020629 -0.000112548 0.000088331 12 8 -0.000202219 -0.000069057 -0.000043160 13 8 -0.000041122 -0.000068251 -0.000247701 14 8 0.000030674 0.000258968 -0.000146398 15 6 0.000048135 -0.000034093 -0.000033672 16 1 0.000004694 -0.000018938 0.000008426 17 1 0.000021754 0.000002605 0.000001021 18 1 -0.000001063 -0.000029057 0.000026558 19 6 0.000111201 0.000010155 -0.000104540 20 1 -0.000000490 0.000017516 0.000005910 21 1 -0.000031893 -0.000002165 -0.000003662 22 1 -0.000088660 -0.000001196 0.000008652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909559 RMS 0.000225634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415268 RMS 0.000121662 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= 1.1193D+00 1.9815D-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 0.31977 0.32382 0.33010 Eigenvalues --- 0.34216 0.34233 0.34248 0.34257 0.34272 Eigenvalues --- 0.34337 0.37808 0.37839 0.37915 0.37965 Eigenvalues --- 0.49292 0.49488 0.51099 1.02150 1.03154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.16327160D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37086 -0.23531 -0.09815 -0.10544 0.06803 Iteration 1 RMS(Cart)= 0.03432108 RMS(Int)= 0.00045956 Iteration 2 RMS(Cart)= 0.00058357 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000022 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 2.98167 R2 2.88882 0.00001 0.00023 0.00074 0.00097 2.88978 R3 2.10344 -0.00004 0.00041 0.00045 0.00087 2.10430 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 -0.00016 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 -0.00019 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 2.06911 0.00000 0.00002 0.00002 0.00004 2.06915 R18 2.06762 0.00002 0.00003 0.00008 0.00012 2.06774 R19 2.06963 0.00002 -0.00004 0.00003 0.00000 2.06962 R20 2.06838 -0.00002 -0.00005 -0.00015 -0.00020 2.06818 R21 2.06916 -0.00003 -0.00001 -0.00013 -0.00014 2.06902 R22 2.06992 0.00003 0.00009 0.00026 0.00035 2.07026 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 1.90086 -0.00008 -0.00051 -0.00164 -0.00215 1.89870 A13 1.64834 0.00009 -0.00022 -0.00017 -0.00040 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 -0.00006 -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 1.89487 A24 2.13552 0.00015 0.00070 0.00091 0.00152 2.13703 A25 2.04025 -0.00007 -0.00021 -0.00032 -0.00053 2.03971 A26 2.03355 0.00009 0.00036 0.00049 0.00085 2.03440 A27 1.79289 0.00003 0.00004 0.00031 0.00035 1.79325 A28 1.89688 -0.00004 0.00002 -0.00028 -0.00026 1.89662 A29 1.92481 0.00005 0.00004 0.00046 0.00050 1.92531 A30 1.95419 -0.00001 0.00003 -0.00003 0.00001 1.95420 A31 1.95540 -0.00001 0.00003 -0.00001 0.00002 1.95542 A32 1.93413 -0.00002 -0.00015 -0.00040 -0.00055 1.93359 A33 1.79086 0.00000 0.00002 0.00007 0.00009 1.79095 A34 1.92336 0.00001 0.00008 0.00023 0.00031 1.92366 A35 1.89567 -0.00011 -0.00045 -0.00154 -0.00198 1.89368 A36 1.95743 0.00002 0.00016 0.00044 0.00061 1.95803 A37 1.95612 0.00001 -0.00012 -0.00017 -0.00029 1.95584 A38 1.93452 0.00006 0.00025 0.00082 0.00108 1.93560 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 2.02872 0.00019 0.00306 0.00459 0.00765 2.03636 D4 1.99830 -0.00002 0.00207 0.00050 0.00257 2.00087 D5 -0.00560 0.00014 0.00249 0.00542 0.00791 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 0.00485 0.00042 0.00478 0.01286 0.01765 0.02250 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 -1.96797 D13 1.17313 -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 0.89576 -0.00011 -0.01863 -0.04375 -0.06238 0.83338 D17 -2.28572 -0.00002 -0.01429 -0.04109 -0.05539 -2.34111 D18 -0.82376 -0.00002 -0.01795 -0.03938 -0.05732 -0.88108 D19 2.27794 0.00007 -0.01361 -0.03672 -0.05033 2.22761 D20 -3.10495 -0.00003 -0.01849 -0.04049 -0.05898 3.11926 D21 -0.00324 0.00006 -0.01415 -0.03784 -0.05198 -0.05523 D22 -0.00363 0.00014 -0.00135 0.00426 0.00291 -0.00072 D23 3.12961 0.00000 -0.00036 0.00083 0.00047 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 -2.14461 -0.00011 0.00053 -0.00403 -0.00349 -2.14809 D29 1.06190 0.00017 -0.00217 0.02253 0.02036 1.08227 D30 -0.41195 -0.00004 0.00142 0.00055 0.00197 -0.40998 D31 2.79457 0.00024 -0.00128 0.02711 0.02582 2.82039 D32 1.85854 -0.00001 0.00165 -0.00156 0.00010 1.85864 D33 -1.21814 0.00026 -0.00105 0.02500 0.02395 -1.19419 D34 0.00375 -0.00014 0.00139 -0.00440 -0.00301 0.00075 D35 -3.14026 -0.00004 0.00076 0.00093 0.00169 -3.13857 D36 -3.12816 0.00002 0.00025 -0.00042 -0.00017 -3.12832 D37 0.01101 0.00013 -0.00038 0.00491 0.00453 0.01554 D38 -3.13530 -0.00019 -0.00307 -0.00695 -0.01001 3.13788 D39 -0.02935 -0.00011 0.00083 -0.00451 -0.00369 -0.03304 D40 -3.09231 -0.00013 0.00471 -0.00608 -0.00138 -3.09369 D41 0.10914 0.00012 0.00227 0.01845 0.02073 0.12988 D42 2.91727 0.00002 -0.00040 -0.00053 -0.00093 2.91634 D43 -1.29311 0.00001 -0.00034 -0.00052 -0.00086 -1.29397 D44 0.83034 -0.00001 -0.00048 -0.00091 -0.00139 0.82895 D45 -2.96493 0.00001 0.00118 0.00576 0.00694 -2.95799 D46 -0.87743 0.00004 0.00142 0.00642 0.00784 -0.86959 D47 1.24481 0.00005 0.00150 0.00660 0.00809 1.25290 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.121485 0.001800 NO RMS Displacement 0.034423 0.001200 NO Predicted change in Energy=-2.752104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980327 0.776487 -0.641603 2 6 0 0.500658 1.304045 -0.775495 3 6 0 -0.001330 2.547120 -0.039506 4 6 0 -1.261180 2.098707 0.073470 5 1 0 -1.485610 0.670838 -1.628275 6 1 0 0.789844 1.483879 -1.833375 7 1 0 0.551989 3.411885 0.245758 8 1 0 -2.179555 2.448268 0.482075 9 6 0 -1.212373 -0.449661 0.200570 10 6 0 1.611778 0.554014 -0.089807 11 8 0 -0.824390 -0.733395 1.305803 12 8 0 -2.047858 -1.279738 -0.517707 13 8 0 2.409538 0.958475 0.717599 14 8 0 1.674388 -0.717266 -0.618169 15 6 0 -2.410702 -2.542160 0.102504 16 1 0 -3.235775 -2.892038 -0.526585 17 1 0 -1.548664 -3.214627 0.058341 18 1 0 -2.724519 -2.380108 1.139188 19 6 0 2.655279 -1.617161 -0.032817 20 1 0 2.648388 -2.462787 -0.727546 21 1 0 3.634497 -1.129773 0.015557 22 1 0 2.311311 -1.903355 0.967173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577834 0.000000 3 C 2.110946 1.529348 0.000000 4 C 1.529207 2.110996 1.342036 0.000000 5 H 1.113550 2.252431 2.871882 2.232737 0.000000 6 H 2.248162 1.111342 2.230337 2.867189 2.425035 7 H 3.175016 2.342772 1.065531 2.245374 3.895786 8 H 2.344280 3.173999 2.241982 1.064219 2.845065 9 C 1.505503 2.638686 3.241135 2.552003 2.162140 10 C 2.659508 1.505756 2.564589 3.265980 3.460396 11 O 2.469099 3.199799 3.639926 3.119332 3.319321 12 O 2.320137 3.638313 4.365981 3.518841 2.313921 13 O 3.656738 2.447972 2.984842 3.897333 4.556098 14 O 3.046204 2.342668 3.714713 4.126212 3.596211 15 C 3.689592 4.903080 5.632585 4.781202 3.764936 16 H 4.307941 5.624056 6.346914 5.400614 4.119573 17 H 4.091689 5.031242 5.966703 5.321127 4.236211 18 H 4.022129 5.257449 5.751753 4.830829 4.301398 19 C 4.395202 3.705051 4.939519 5.399780 4.992733 20 H 4.864962 4.336366 5.709078 6.060823 5.265060 21 H 5.036098 4.046008 5.171248 5.864648 5.670968 22 H 4.539228 4.074650 5.115510 5.438557 5.270619 6 7 8 9 10 6 H 0.000000 7 H 2.845449 0.000000 8 H 3.886989 2.906155 0.000000 9 C 3.447374 4.245769 3.068009 0.000000 10 C 2.140153 3.066461 4.276617 3.011231 0.000000 11 O 4.168513 4.494603 3.554993 1.205229 3.088699 12 O 4.173861 5.417879 3.861986 1.379487 4.115663 13 O 3.067072 3.113253 4.830603 3.920256 1.204953 14 O 2.665368 4.365322 5.107251 3.012529 1.378129 15 C 5.495463 6.651971 5.010177 2.413330 5.079727 16 H 6.087854 7.394804 5.536413 3.253938 5.963625 17 H 5.578815 6.954030 5.713663 2.788970 4.920670 18 H 6.009766 6.714232 4.903264 2.625684 5.378009 19 C 4.042068 5.458273 6.337858 4.046759 2.409594 20 H 4.500358 6.313001 6.992187 4.451915 3.253054 21 H 4.282731 5.493770 6.842749 4.897850 2.633939 22 H 4.650945 5.645125 6.272146 3.888091 2.764999 11 12 13 14 15 11 O 0.000000 12 O 2.262864 0.000000 13 O 3.696849 5.138478 0.000000 14 O 3.153699 3.765844 2.265575 0.000000 15 C 2.689972 1.452594 5.988948 4.531839 0.000000 16 H 3.719162 2.002683 6.945790 5.371007 1.094949 17 H 2.870060 2.079621 5.789366 4.133103 1.094199 18 H 2.519904 2.100950 6.138601 5.020332 1.095197 19 C 3.831585 4.740091 2.693959 1.454165 5.151514 20 H 4.380124 4.847511 3.721630 2.001870 5.127345 21 H 4.658704 5.709292 2.520748 2.100904 6.208609 22 H 3.363940 4.647162 2.874371 2.079853 4.842843 16 17 18 19 20 16 H 0.000000 17 H 1.814538 0.000000 18 H 1.816110 1.802023 0.000000 19 C 6.047614 4.498149 5.558589 0.000000 20 H 5.903221 4.335680 5.688555 1.094431 0.000000 21 H 7.113377 5.586913 6.577459 1.094877 1.817014 22 H 5.829148 4.176698 5.061271 1.095537 1.816220 21 22 21 H 0.000000 22 H 1.804113 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 0.513400 -1.212876 -0.572876 2 6 0 -1.047026 -1.016944 -0.700324 3 6 0 -1.156111 -2.319084 0.094307 4 6 0 0.171141 -2.486132 0.201818 5 1 0 1.002077 -1.390935 -1.557500 6 1 0 -1.396550 -1.092074 -1.752592 7 1 0 -2.038581 -2.825647 0.410531 8 1 0 0.835112 -3.195872 0.635379 9 6 0 1.284309 -0.189763 0.217995 10 6 0 -1.690607 0.184428 -0.060159 11 8 0 1.077871 0.286936 1.305523 12 8 0 2.398338 0.139107 -0.526162 13 8 0 -2.577174 0.221249 0.755044 14 8 0 -1.175124 1.321533 -0.643692 15 6 0 3.300118 1.125533 0.042859 16 1 0 4.188008 1.035513 -0.591540 17 1 0 2.836294 2.113095 -0.039965 18 1 0 3.516377 0.884205 1.089018 19 6 0 -1.635661 2.592904 -0.108795 20 1 0 -1.252841 3.312303 -0.839338 21 1 0 -2.728907 2.605062 -0.050301 22 1 0 -1.189649 2.735360 0.881650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125950 0.8246390 0.5652446 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 429.6109485556 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.001951 -0.000359 -0.012263 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) = -0.207224451183 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 -0.000442657 0.000242976 -0.000249824 2 6 -0.000037095 -0.000135928 0.000637256 3 6 0.000085144 -0.000421619 0.000108164 4 6 0.000005449 0.000295138 -0.000290596 5 1 0.000059370 -0.000056875 0.000540141 6 1 0.000076858 0.000011595 -0.000356721 7 1 -0.000039563 -0.000060490 0.000028830 8 1 0.000004205 0.000007642 -0.000045917 9 6 0.000241054 -0.000330386 -0.000243798 10 6 0.001238477 0.001170170 -0.000824466 11 8 -0.000065178 0.000082372 0.000151197 12 8 -0.000044283 -0.000090130 0.000044908 13 8 -0.000654903 -0.000530857 0.000290311 14 8 -0.000362437 -0.000242629 0.000218189 15 6 -0.000056420 -0.000036373 -0.000010910 16 1 0.000013738 0.000004204 0.000019260 17 1 0.000004388 0.000023268 -0.000024789 18 1 -0.000031315 0.000003409 0.000030524 19 6 -0.000095278 0.000091829 0.000024736 20 1 0.000041820 -0.000007236 -0.000026462 21 1 0.000012755 0.000002080 0.000012717 22 1 0.000045871 -0.000022160 -0.000032750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238477 RMS 0.000313170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500141 RMS 0.000140442 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= 4.15D-01 Trust test= 4.15D-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 --- 0.16022 0.19899 0.24647 0.24706 0.24894 Eigenvalues --- 0.24978 0.25001 0.25007 0.26126 0.27046 Eigenvalues --- 0.29667 0.31917 0.31990 0.32387 0.34114 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 0.49507 0.51124 1.02150 1.03560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.09924842D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58463 0.86950 -0.27155 -0.24906 0.06648 Iteration 1 RMS(Cart)= 0.00721218 RMS(Int)= 0.00003631 Iteration 2 RMS(Cart)= 0.00004450 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 2.98167 0.00033 -0.00055 0.00151 0.00095 2.98262 R2 2.88978 -0.00001 -0.00010 0.00017 0.00007 2.88985 R3 2.10430 -0.00050 0.00013 -0.00097 -0.00084 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 -0.00019 -0.00012 2.74785 R17 2.06915 -0.00002 0.00001 -0.00004 -0.00004 2.06912 R18 2.06774 -0.00001 0.00000 0.00000 -0.00001 2.06773 R19 2.06962 0.00004 -0.00004 0.00013 0.00008 2.06970 R20 2.06818 0.00002 0.00002 0.00000 0.00002 2.06820 R21 2.06902 0.00001 0.00004 -0.00005 -0.00001 2.06901 R22 2.07026 -0.00004 -0.00004 0.00001 -0.00003 2.07023 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 -0.00006 -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 1.89487 -0.00029 0.00068 -0.00129 -0.00060 1.89426 A24 2.13703 -0.00007 0.00022 0.00013 0.00037 2.13740 A25 2.03971 0.00007 -0.00013 0.00026 0.00013 2.03984 A26 2.03440 -0.00009 0.00016 -0.00032 -0.00016 2.03424 A27 1.79325 0.00001 -0.00008 0.00016 0.00008 1.79333 A28 1.89662 -0.00005 0.00005 -0.00026 -0.00021 1.89641 A29 1.92531 0.00002 -0.00010 0.00025 0.00015 1.92546 A30 1.95420 0.00000 0.00003 -0.00006 -0.00003 1.95417 A31 1.95542 -0.00001 0.00004 -0.00009 -0.00005 1.95536 A32 1.93359 0.00003 0.00004 0.00002 0.00006 1.93365 A33 1.79095 0.00002 -0.00003 0.00008 0.00005 1.79100 A34 1.92366 -0.00001 -0.00004 0.00002 -0.00002 1.92364 A35 1.89368 0.00008 0.00032 -0.00025 0.00006 1.89375 A36 1.95803 -0.00003 -0.00007 -0.00004 -0.00011 1.95792 A37 1.95584 -0.00001 -0.00001 0.00003 0.00002 1.95585 A38 1.93560 -0.00003 -0.00014 0.00015 0.00001 1.93561 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 2.00671 D5 0.00231 0.00001 -0.00049 0.00730 0.00681 0.00912 D6 -2.24659 0.00001 -0.00050 0.00761 0.00710 -2.23949 D7 -2.01323 0.00000 -0.00024 0.00662 0.00639 -2.00684 D8 2.27139 -0.00002 -0.00165 0.00901 0.00736 2.27875 D9 0.02250 -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 -1.96797 -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 0.83338 0.00005 0.01181 -0.01113 0.00068 0.83406 D17 -2.34111 -0.00009 0.00560 -0.00678 -0.00119 -2.34230 D18 -0.88108 0.00009 0.01087 -0.00928 0.00160 -0.87949 D19 2.22761 -0.00005 0.00466 -0.00494 -0.00027 2.22734 D20 3.11926 0.00010 0.01042 -0.00862 0.00180 3.12106 D21 -0.05523 -0.00004 0.00421 -0.00428 -0.00007 -0.05530 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 -0.00229 -0.00258 -1.19257 D26 -2.10007 -0.00009 -0.00135 -0.00477 -0.00612 -2.10619 D27 1.03075 -0.00003 0.00009 -0.00294 -0.00285 1.02790 D28 -2.14809 0.00039 0.00379 0.01339 0.01720 -2.13090 D29 1.08227 -0.00017 -0.01032 0.00978 -0.00054 1.08173 D30 -0.40998 0.00032 0.00292 0.01482 0.01774 -0.39224 D31 2.82039 -0.00023 -0.01119 0.01121 0.00000 2.82039 D32 1.85864 0.00034 0.00390 0.01328 0.01718 1.87581 D33 -1.19419 -0.00022 -0.01022 0.00966 -0.00056 -1.19475 D34 0.00075 0.00011 0.00185 0.00440 0.00625 0.00700 D35 -3.13857 0.00001 -0.00003 0.00245 0.00242 -3.13615 D36 -3.12832 0.00004 0.00017 0.00228 0.00245 -3.12588 D37 0.01554 -0.00006 -0.00171 0.00033 -0.00138 0.01416 D38 3.13788 0.00011 0.00333 -0.00321 0.00011 3.13798 D39 -0.03304 -0.00002 -0.00224 0.00067 -0.00156 -0.03461 D40 -3.09369 0.00021 0.00622 0.00024 0.00646 -3.08723 D41 0.12988 -0.00033 -0.00680 -0.00319 -0.00998 0.11989 D42 2.91634 0.00001 0.00017 0.00004 0.00021 2.91655 D43 -1.29397 -0.00001 0.00019 -0.00007 0.00012 -1.29384 D44 0.82895 0.00001 0.00021 -0.00006 0.00016 0.82911 D45 -2.95799 0.00006 -0.00151 0.00442 0.00291 -2.95508 D46 -0.86959 0.00002 -0.00163 0.00442 0.00280 -0.86679 D47 1.25290 0.00003 -0.00162 0.00447 0.00284 1.25574 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.022678 0.001800 NO RMS Displacement 0.007232 0.001200 NO Predicted change in Energy=-1.859860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978692 0.776661 -0.644292 2 6 0 0.502338 1.306362 -0.775102 3 6 0 -0.001841 2.546383 -0.036105 4 6 0 -1.263223 2.100032 0.067271 5 1 0 -1.481622 0.667405 -1.631268 6 1 0 0.792528 1.490743 -1.832303 7 1 0 0.550736 3.409831 0.254324 8 1 0 -2.183650 2.450193 0.470631 9 6 0 -1.211096 -0.447566 0.201107 10 6 0 1.613580 0.554547 -0.091850 11 8 0 -0.826291 -0.726681 1.308675 12 8 0 -2.044197 -1.281162 -0.516097 13 8 0 2.400963 0.950525 0.729599 14 8 0 1.676602 -0.714490 -0.625460 15 6 0 -2.406726 -2.542087 0.107450 16 1 0 -3.229964 -2.895168 -0.522220 17 1 0 -1.543615 -3.213413 0.067153 18 1 0 -2.722991 -2.377243 1.142995 19 6 0 2.651876 -1.618980 -0.037970 20 1 0 2.649798 -2.460247 -0.738019 21 1 0 3.631146 -1.132899 0.021202 22 1 0 2.299729 -1.911093 0.957432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578336 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 2.249112 1.111702 2.229737 2.864564 2.426945 7 H 3.174940 2.342357 1.065472 2.245218 3.899595 8 H 2.344288 3.174071 2.241947 1.064189 2.844145 9 C 1.505802 2.639148 3.237638 2.551644 2.161930 10 C 2.659775 1.505629 2.565171 3.269532 3.458732 11 O 2.469280 3.200101 3.633332 3.118061 3.319066 12 O 2.320855 3.639671 4.364827 3.518908 2.314521 13 O 3.652379 2.448576 2.984381 3.896960 4.552837 14 O 3.045402 2.342036 3.714540 4.128436 3.591053 15 C 3.690322 4.904295 5.629974 4.781054 3.765606 16 H 4.308765 5.625556 6.345673 5.400704 4.120511 17 H 4.092185 5.032265 5.963471 5.320839 4.236652 18 H 4.022944 5.258402 5.747785 4.830539 4.302024 19 C 4.391782 3.704255 4.938873 5.400937 4.985175 20 H 4.863363 4.335932 5.708784 6.062703 5.258206 21 H 5.033876 4.046423 5.170976 5.865903 5.666759 22 H 4.531841 4.072383 5.114042 5.438394 5.258197 6 7 8 9 10 6 H 0.000000 7 H 2.845237 0.000000 8 H 3.883515 2.905952 0.000000 9 C 3.450551 4.241037 3.068471 0.000000 10 C 2.140038 3.066287 4.281216 3.011453 0.000000 11 O 4.171725 4.485375 3.554894 1.205275 3.091277 12 O 4.178859 5.415961 3.862136 1.379609 4.114505 13 O 3.072823 3.114067 4.830605 3.909083 1.204802 14 O 2.664790 4.364816 5.110595 3.015503 1.378103 15 C 5.501052 6.647817 5.010441 2.413570 5.078555 16 H 6.093683 7.392545 5.536553 3.254195 5.962019 17 H 5.585211 6.949007 5.713920 2.788982 4.918403 18 H 6.014365 6.707999 4.903785 2.626144 5.378298 19 C 4.043164 5.457945 6.340280 4.043751 2.409394 20 H 4.500803 6.312576 6.995389 4.454137 3.252732 21 H 4.286808 5.493603 6.844880 4.893808 2.632647 22 H 4.650458 5.644959 6.273633 3.878122 2.766075 11 12 13 14 15 11 O 0.000000 12 O 2.262861 0.000000 13 O 3.682868 5.127537 0.000000 14 O 3.163148 3.765292 2.265648 0.000000 15 C 2.690058 1.452642 5.974887 4.533303 0.000000 16 H 3.719161 2.002772 6.932802 5.370326 1.094930 17 H 2.870499 2.079509 5.773812 4.134504 1.094196 18 H 2.519776 2.101129 6.123711 5.024798 1.095240 19 C 3.835010 4.732423 2.693413 1.454100 5.144194 20 H 4.390604 4.844902 3.721450 2.001861 5.127372 21 H 4.657397 5.702648 2.521078 2.100829 6.200738 22 H 3.361280 4.630096 2.872457 2.079830 4.824038 16 17 18 19 20 16 H 0.000000 17 H 1.814501 0.000000 18 H 1.816098 1.802095 0.000000 19 C 6.038145 4.489478 5.555073 0.000000 20 H 5.899773 4.335928 5.693150 1.094442 0.000000 21 H 7.104627 5.577526 6.571291 1.094872 1.816951 22 H 5.808208 4.154507 5.047716 1.095520 1.816225 21 22 21 H 0.000000 22 H 1.804102 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 0.511129 -1.211966 -0.576972 2 6 0 -1.050309 -1.017295 -0.700098 3 6 0 -1.155848 -2.318017 0.096738 4 6 0 0.171760 -2.488428 0.193782 5 1 0 0.998642 -1.385312 -1.562508 6 1 0 -1.403502 -1.095274 -1.751313 7 1 0 -2.036932 -2.823469 0.418359 8 1 0 0.837330 -3.200292 0.621293 9 6 0 1.282320 -0.191258 0.217296 10 6 0 -1.692465 0.185413 -0.061312 11 8 0 1.077494 0.279405 1.307806 12 8 0 2.395426 0.142009 -0.526510 13 8 0 -2.565240 0.225442 0.768272 14 8 0 -1.178503 1.320687 -0.649671 15 6 0 3.296924 1.126811 0.045884 16 1 0 4.184180 1.040585 -0.589893 17 1 0 2.831878 2.114185 -0.032152 18 1 0 3.514715 0.881167 1.090765 19 6 0 -1.631231 2.593502 -0.111725 20 1 0 -1.255023 3.311300 -0.847277 21 1 0 -2.723775 2.607571 -0.041768 22 1 0 -1.174597 2.736617 0.873753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2105996 0.8259786 0.5661684 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 429.6545711682 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000320 -0.000444 0.000171 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) = -0.207241676612 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 -0.000317489 0.000285546 -0.000399090 2 6 0.000272847 -0.000183215 0.000362575 3 6 -0.000011505 -0.000095252 -0.000251018 4 6 0.000134223 0.000028058 0.000133919 5 1 0.000056565 -0.000069906 0.000355849 6 1 -0.000103608 -0.000017019 -0.000251033 7 1 -0.000019115 -0.000029264 0.000069880 8 1 -0.000008973 0.000019713 -0.000062869 9 6 0.000133961 -0.000234826 -0.000124029 10 6 0.000024610 0.000634770 0.000441148 11 8 -0.000029704 0.000048807 -0.000005176 12 8 0.000039444 -0.000018243 0.000026771 13 8 -0.000138838 -0.000259364 -0.000165885 14 8 -0.000080411 -0.000186087 -0.000094814 15 6 -0.000014850 0.000004196 0.000008749 16 1 0.000009807 0.000016672 0.000009540 17 1 -0.000002823 0.000012826 -0.000016019 18 1 -0.000017976 0.000016232 0.000007041 19 6 -0.000032520 0.000056102 -0.000039320 20 1 0.000045738 -0.000014139 -0.000020038 21 1 0.000026232 -0.000020927 0.000032228 22 1 0.000034384 0.000005319 -0.000018408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634770 RMS 0.000164224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334224 RMS 0.000077516 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= 1.1193D+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 0.05024 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 --- 0.29670 0.31930 0.32026 0.32399 0.33840 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 1.02198 1.03348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.50328558D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13354 -0.06540 -0.20853 0.07757 0.06283 Iteration 1 RMS(Cart)= 0.00675201 RMS(Int)= 0.00002497 Iteration 2 RMS(Cart)= 0.00004149 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 0.00006 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 2.06912 -0.00002 -0.00001 -0.00005 -0.00006 2.06906 R18 2.06773 -0.00001 -0.00001 -0.00001 -0.00001 2.06772 R19 2.06970 0.00001 0.00003 0.00002 0.00004 2.06975 R20 2.06820 0.00002 0.00001 0.00005 0.00006 2.06826 R21 2.06901 0.00002 -0.00001 0.00005 0.00005 2.06906 R22 2.07023 -0.00003 -0.00002 -0.00006 -0.00007 2.07016 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 -0.00005 0.00011 0.00006 1.49349 A8 1.95996 -0.00008 0.00003 -0.00121 -0.00118 1.95878 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 0.00139 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 1.79333 -0.00001 0.00002 -0.00011 -0.00009 1.79323 A28 1.89641 -0.00001 -0.00005 -0.00005 -0.00010 1.89631 A29 1.92546 -0.00001 0.00003 -0.00008 -0.00004 1.92542 A30 1.95417 0.00001 -0.00002 0.00008 0.00006 1.95423 A31 1.95536 0.00000 -0.00002 -0.00001 -0.00003 1.95533 A32 1.93365 0.00003 0.00003 0.00015 0.00018 1.93383 A33 1.79100 0.00004 0.00000 0.00026 0.00026 1.79126 A34 1.92364 0.00004 -0.00001 0.00029 0.00027 1.92391 A35 1.89375 0.00002 0.00005 0.00002 0.00006 1.89381 A36 1.95792 -0.00004 -0.00004 -0.00024 -0.00028 1.95764 A37 1.95585 0.00000 0.00003 0.00000 0.00002 1.95588 A38 1.93561 -0.00005 -0.00002 -0.00025 -0.00027 1.93534 D1 0.00595 -0.00004 0.00024 -0.00055 -0.00031 0.00565 D2 -1.99164 0.00000 0.00056 -0.00057 0.00000 -1.99164 D3 2.04294 -0.00003 0.00042 0.00026 0.00067 2.04362 D4 2.00671 -0.00001 0.00034 0.00044 0.00079 2.00749 D5 0.00912 0.00003 0.00067 0.00042 0.00109 0.01021 D6 -2.23949 -0.00001 0.00052 0.00125 0.00176 -2.23772 D7 -2.00684 -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 0.00059 0.00028 0.00086 0.03101 D10 -0.00678 0.00004 -0.00028 0.00062 0.00035 -0.00643 D11 3.13617 0.00003 -0.00019 -0.00058 -0.00077 3.13539 D12 -1.97514 -0.00006 -0.00064 -0.00042 -0.00106 -1.97620 D13 1.16781 -0.00007 -0.00056 -0.00163 -0.00218 1.16562 D14 2.06032 -0.00005 -0.00044 -0.00089 -0.00133 2.05899 D15 -1.07992 -0.00007 -0.00036 -0.00210 -0.00245 -1.08237 D16 0.83406 0.00001 0.00261 -0.00393 -0.00132 0.83274 D17 -2.34230 -0.00006 0.00310 -0.00547 -0.00237 -2.34467 D18 -0.87949 0.00007 0.00283 -0.00329 -0.00047 -0.87995 D19 2.22734 0.00000 0.00332 -0.00484 -0.00152 2.22582 D20 3.12106 0.00002 0.00291 -0.00431 -0.00140 3.11966 D21 -0.05530 -0.00004 0.00340 -0.00585 -0.00246 -0.05776 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 1.95558 D25 -1.19257 -0.00008 -0.00029 -0.00189 -0.00218 -1.19475 D26 -2.10619 0.00002 -0.00041 0.00103 0.00063 -2.10556 D27 1.02790 -0.00001 -0.00040 -0.00021 -0.00061 1.02729 D28 -2.13090 -0.00001 0.00186 0.00612 0.00798 -2.12291 D29 1.08173 0.00007 0.00222 0.00616 0.00838 1.09011 D30 -0.39224 0.00000 0.00196 0.00643 0.00838 -0.38385 D31 2.82039 0.00008 0.00231 0.00646 0.00878 2.82917 D32 1.87581 0.00002 0.00170 0.00774 0.00944 1.88526 D33 -1.19475 0.00010 0.00206 0.00778 0.00984 -1.18491 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 -3.12480 D37 0.01416 0.00002 0.00019 0.00218 0.00236 0.01652 D38 3.13798 0.00009 -0.00056 0.00232 0.00175 3.13974 D39 -0.03461 0.00003 -0.00013 0.00094 0.00081 -0.03380 D40 -3.08723 -0.00011 -0.00115 -0.00296 -0.00411 -3.09134 D41 0.11989 -0.00006 -0.00084 -0.00298 -0.00382 0.11607 D42 2.91655 -0.00001 0.00012 -0.00026 -0.00013 2.91641 D43 -1.29384 -0.00001 0.00009 -0.00025 -0.00016 -1.29400 D44 0.82911 0.00001 0.00012 -0.00014 -0.00003 0.82908 D45 -2.95508 0.00004 0.00039 0.00345 0.00384 -2.95124 D46 -0.86679 0.00003 0.00034 0.00344 0.00378 -0.86301 D47 1.25574 0.00001 0.00034 0.00331 0.00365 1.25940 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.026344 0.001800 NO RMS Displacement 0.006756 0.001200 NO Predicted change in Energy=-2.920706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978600 0.775930 -0.645675 2 6 0 0.503017 1.304780 -0.772814 3 6 0 -0.002617 2.545843 -0.037121 4 6 0 -1.264415 2.100270 0.063669 5 1 0 -1.479260 0.664423 -1.632901 6 1 0 0.795225 1.487570 -1.830131 7 1 0 0.549589 3.409121 0.254443 8 1 0 -2.185893 2.451665 0.463488 9 6 0 -1.211851 -0.447290 0.201053 10 6 0 1.611451 0.552382 -0.086210 11 8 0 -0.828039 -0.724833 1.309347 12 8 0 -2.045329 -1.281327 -0.515127 13 8 0 2.392694 0.944418 0.742729 14 8 0 1.680685 -0.713187 -0.627843 15 6 0 -2.410190 -2.540189 0.111096 16 1 0 -3.233323 -2.893528 -0.518514 17 1 0 -1.547949 -3.212755 0.073126 18 1 0 -2.727263 -2.372344 1.145937 19 6 0 2.657600 -1.617939 -0.043402 20 1 0 2.663739 -2.452998 -0.750873 21 1 0 3.634160 -1.127629 0.025363 22 1 0 2.301960 -1.920732 0.947514 --------------------------------------------------------------------- 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 1.112524 2.253714 2.875192 2.232972 0.000000 6 H 2.248516 1.112078 2.229659 2.864263 2.426881 7 H 3.174786 2.342153 1.065453 2.245016 3.900213 8 H 2.344330 3.173960 2.241913 1.064168 2.844013 9 C 1.505863 2.637980 3.236946 2.551803 2.161204 10 C 2.659198 1.505375 2.565445 3.269407 3.457932 11 O 2.469225 3.197880 3.632027 3.118228 3.318275 12 O 2.321048 3.639837 4.364446 3.518527 2.314259 13 O 3.649887 2.449003 2.985003 3.895069 4.551269 14 O 3.047882 2.340963 3.715337 4.131264 3.590710 15 C 3.690366 4.904269 5.629041 4.780053 3.765328 16 H 4.308697 5.625895 6.344759 5.399404 4.120390 17 H 4.092731 5.032911 5.963360 5.320594 4.236480 18 H 4.022354 5.257143 5.745597 4.828613 4.301327 19 C 4.394917 3.703587 4.941039 5.405437 4.984907 20 H 4.868642 4.334755 5.710281 6.068453 5.259347 21 H 5.035016 4.044473 5.169569 5.866587 5.666423 22 H 4.535671 4.074267 5.121608 5.446896 5.257299 6 7 8 9 10 6 H 0.000000 7 H 2.845724 0.000000 8 H 3.882941 2.905732 0.000000 9 C 3.449311 4.239980 3.069457 0.000000 10 C 2.140574 3.066684 4.281268 3.008803 0.000000 11 O 4.169657 4.483331 3.556597 1.205263 3.087065 12 O 4.179088 5.415361 3.861693 1.379571 4.113210 13 O 3.076773 3.116123 4.828377 3.901668 1.204647 14 O 2.659486 4.364772 5.114461 3.020684 1.378341 15 C 5.501445 6.646437 5.009300 2.413366 5.077058 16 H 6.094552 7.391297 5.534666 3.253952 5.960958 17 H 5.586225 6.948510 5.713581 2.788750 4.917667 18 H 6.013638 6.705062 4.902028 2.625855 5.375561 19 C 4.037948 5.459282 6.346498 4.050041 2.409679 20 H 4.492685 6.312269 7.003522 4.466455 3.252906 21 H 4.282718 5.490825 6.846628 4.896688 2.631775 22 H 4.647804 5.653184 6.284342 3.882667 2.767975 11 12 13 14 15 11 O 0.000000 12 O 2.262783 0.000000 13 O 3.671590 5.121737 0.000000 14 O 3.169627 3.770764 2.265631 0.000000 15 C 2.689708 1.452588 5.967340 4.540840 0.000000 16 H 3.718832 2.002632 6.926228 5.377110 1.094899 17 H 2.869890 2.079386 5.767073 4.142858 1.094188 18 H 2.519534 2.101068 6.113710 5.032803 1.095264 19 C 3.844118 4.738499 2.693297 1.454136 5.153340 20 H 4.407218 4.858365 3.721123 2.002118 5.147363 21 H 4.660695 5.707219 2.519768 2.101073 6.207806 22 H 3.370162 4.631099 2.873892 2.079879 4.825732 16 17 18 19 20 16 H 0.000000 17 H 1.814506 0.000000 18 H 1.816074 1.802220 0.000000 19 C 6.046142 4.499296 5.566005 0.000000 20 H 5.918057 4.358269 5.715531 1.094476 0.000000 21 H 7.111718 5.586080 6.578200 1.094898 1.816828 22 H 5.808178 4.153995 5.053357 1.095481 1.816235 21 22 21 H 0.000000 22 H 1.803921 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 0.515570 -1.209125 -0.579663 2 6 0 -1.046755 -1.019629 -0.699102 3 6 0 -1.146170 -2.322704 0.094157 4 6 0 0.182120 -2.488701 0.188602 5 1 0 1.002762 -1.377202 -1.565617 6 1 0 -1.400723 -1.096459 -1.750539 7 1 0 -2.024756 -2.831806 0.416786 8 1 0 0.850947 -3.199671 0.612449 9 6 0 1.282904 -0.186699 0.216243 10 6 0 -1.691016 0.179677 -0.056648 11 8 0 1.076349 0.281023 1.307678 12 8 0 2.395176 0.151579 -0.526478 13 8 0 -2.556608 0.216995 0.780330 14 8 0 -1.188897 1.316553 -0.652646 15 6 0 3.293825 1.137137 0.048949 16 1 0 4.181444 1.054985 -0.586809 17 1 0 2.826101 2.123435 -0.026548 18 1 0 3.511993 0.889045 1.093199 19 6 0 -1.648201 2.588208 -0.117443 20 1 0 -1.285145 3.305572 -0.860044 21 1 0 -2.740179 2.593209 -0.037681 22 1 0 -1.184269 2.740699 0.863165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2095808 0.8257199 0.5662692 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 429.6348468227 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.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) = -0.207246469734 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 -0.000187537 0.000128668 -0.000089129 2 6 0.000184405 -0.000087499 -0.000008248 3 6 0.000079639 -0.000006643 -0.000084008 4 6 0.000010756 0.000001670 0.000030828 5 1 -0.000021603 -0.000004307 0.000111453 6 1 -0.000054508 -0.000028004 -0.000089370 7 1 -0.000011092 0.000001492 0.000044774 8 1 -0.000011387 0.000006591 -0.000034577 9 6 -0.000051757 -0.000155385 -0.000017374 10 6 0.000060706 0.000456479 0.000321941 11 8 0.000022348 0.000005703 -0.000004992 12 8 0.000052353 0.000019896 -0.000001122 13 8 -0.000054139 -0.000163423 -0.000089087 14 8 0.000034852 -0.000222366 -0.000057461 15 6 -0.000015912 -0.000025209 0.000008393 16 1 -0.000005041 -0.000001762 0.000002782 17 1 -0.000006638 -0.000004060 -0.000001651 18 1 -0.000008547 0.000003928 0.000002326 19 6 -0.000063495 0.000055732 -0.000040340 20 1 0.000021763 0.000008348 -0.000013059 21 1 0.000008620 -0.000004647 0.000024032 22 1 0.000016213 0.000014798 -0.000016110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456479 RMS 0.000094882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180878 RMS 0.000047053 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= 2.48D-02 DXNew= 1.1193D+00 7.4258D-02 Trust test= 1.64D+00 RLast= 2.48D-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 0.01084 Eigenvalues --- 0.01129 0.01858 0.01937 0.01979 0.03464 Eigenvalues --- 0.03763 0.03859 0.03958 0.05302 0.06549 Eigenvalues --- 0.07092 0.07715 0.09343 0.10272 0.10291 Eigenvalues --- 0.10868 0.10914 0.10957 0.15935 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 0.32261 0.32430 0.33262 Eigenvalues --- 0.34215 0.34234 0.34250 0.34264 0.34295 Eigenvalues --- 0.34339 0.37837 0.37863 0.37959 0.38504 Eigenvalues --- 0.49131 0.49619 0.51547 1.02141 1.02547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.90885851D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81704 -0.76533 -0.03262 -0.05448 0.03540 Iteration 1 RMS(Cart)= 0.01137445 RMS(Int)= 0.00006412 Iteration 2 RMS(Cart)= 0.00008563 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 2.06906 0.00000 -0.00005 0.00004 -0.00001 2.06905 R18 2.06772 0.00000 -0.00001 0.00001 0.00000 2.06772 R19 2.06975 0.00001 0.00004 -0.00001 0.00004 2.06979 R20 2.06826 0.00000 0.00005 -0.00004 0.00002 2.06828 R21 2.06906 0.00001 0.00004 0.00002 0.00005 2.06911 R22 2.07016 -0.00002 -0.00006 -0.00006 -0.00012 2.07004 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 1.95878 -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 -0.00042 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 2.25258 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 -0.00011 2.03420 A27 1.79323 0.00000 -0.00007 0.00006 -0.00001 1.79323 A28 1.89631 0.00001 -0.00009 0.00017 0.00007 1.89639 A29 1.92542 -0.00001 -0.00003 -0.00001 -0.00004 1.92538 A30 1.95423 0.00000 0.00005 -0.00005 0.00000 1.95423 A31 1.95533 -0.00001 -0.00003 -0.00009 -0.00012 1.95521 A32 1.93383 0.00000 0.00015 -0.00006 0.00009 1.93391 A33 1.79126 0.00001 0.00022 0.00004 0.00025 1.79152 A34 1.92391 0.00002 0.00022 0.00008 0.00031 1.92422 A35 1.89381 0.00000 0.00004 -0.00021 -0.00016 1.89365 A36 1.95764 -0.00001 -0.00023 0.00003 -0.00021 1.95743 A37 1.95588 0.00002 0.00002 0.00018 0.00020 1.95608 A38 1.93534 -0.00002 -0.00022 -0.00011 -0.00033 1.93501 D1 0.00565 -0.00001 0.00017 -0.00039 -0.00022 0.00543 D2 -1.99164 0.00000 0.00050 -0.00040 0.00010 -1.99154 D3 2.04362 -0.00004 0.00105 -0.00082 0.00023 2.04384 D4 2.00749 -0.00001 0.00109 -0.00091 0.00017 2.00766 D5 0.01021 0.00000 0.00142 -0.00093 0.00049 0.01070 D6 -2.23772 -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 2.27903 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 3.13539 0.00000 -0.00084 -0.00046 -0.00131 3.13409 D12 -1.97620 -0.00002 -0.00142 0.00031 -0.00110 -1.97730 D13 1.16562 -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 0.83274 -0.00001 -0.00119 -0.00679 -0.00798 0.82476 D17 -2.34467 -0.00002 -0.00237 -0.00523 -0.00760 -2.35228 D18 -0.87995 0.00001 -0.00044 -0.00698 -0.00743 -0.88738 D19 2.22582 0.00000 -0.00162 -0.00543 -0.00705 2.21877 D20 3.11966 0.00001 -0.00116 -0.00636 -0.00752 3.11214 D21 -0.05776 0.00000 -0.00234 -0.00480 -0.00714 -0.06490 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 1.95558 -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 -2.12291 0.00001 0.00712 0.00533 0.01245 -2.11047 D29 1.09011 0.00006 0.00743 0.00539 0.01282 1.10292 D30 -0.38385 0.00001 0.00748 0.00526 0.01274 -0.37112 D31 2.82917 0.00006 0.00779 0.00532 0.01311 2.84228 D32 1.88526 0.00000 0.00828 0.00518 0.01347 1.89872 D33 -1.18491 0.00005 0.00859 0.00524 0.01384 -1.17107 D34 0.00664 -0.00001 0.00020 -0.00046 -0.00025 0.00639 D35 -3.13522 0.00001 0.00095 0.00059 0.00153 -3.13369 D36 -3.12480 -0.00001 0.00106 0.00023 0.00129 -3.12352 D37 0.01652 0.00000 0.00180 0.00127 0.00307 0.01959 D38 3.13974 0.00004 0.00157 0.00048 0.00204 -3.14141 D39 -0.03380 0.00003 0.00051 0.00187 0.00238 -0.03142 D40 -3.09134 -0.00005 -0.00344 0.00034 -0.00310 -3.09444 D41 0.11607 -0.00001 -0.00322 0.00035 -0.00287 0.11320 D42 2.91641 -0.00001 -0.00010 -0.00026 -0.00037 2.91605 D43 -1.29400 0.00000 -0.00013 -0.00021 -0.00034 -1.29434 D44 0.82908 0.00001 -0.00002 -0.00019 -0.00021 0.82888 D45 -2.95124 0.00003 0.00334 0.00327 0.00661 -2.94463 D46 -0.86301 0.00003 0.00329 0.00336 0.00665 -0.85637 D47 1.25940 0.00001 0.00318 0.00314 0.00632 1.26572 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.051767 0.001800 NO RMS Displacement 0.011393 0.001200 NO Predicted change in Energy=-2.469402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977981 0.773028 -0.647566 2 6 0 0.504492 1.301725 -0.770514 3 6 0 -0.003615 2.543818 -0.038626 4 6 0 -1.265815 2.098505 0.058954 5 1 0 -1.476173 0.659394 -1.635282 6 1 0 0.798997 1.482736 -1.827857 7 1 0 0.547573 3.407284 0.254375 8 1 0 -2.188795 2.451026 0.454238 9 6 0 -1.212931 -0.449318 0.200521 10 6 0 1.610757 0.550309 -0.079552 11 8 0 -0.826143 -0.728016 1.307481 12 8 0 -2.051826 -1.280585 -0.512510 13 8 0 2.382776 0.938109 0.759694 14 8 0 1.691210 -0.710263 -0.632273 15 6 0 -2.421332 -2.536788 0.116458 16 1 0 -3.247695 -2.887009 -0.510652 17 1 0 -1.562511 -3.213659 0.077461 18 1 0 -2.735237 -2.365831 1.151776 19 6 0 2.670029 -1.614030 -0.049851 20 1 0 2.691132 -2.439570 -0.768137 21 1 0 3.641540 -1.116338 0.035788 22 1 0 2.306937 -1.932875 0.933227 --------------------------------------------------------------------- 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 2.229670 2.864031 2.427216 7 H 3.174920 2.342142 1.065471 2.244876 3.900930 8 H 2.344296 3.174067 2.241994 1.064149 2.843214 9 C 1.506182 2.637916 3.237052 2.552301 2.160721 10 C 2.659662 1.505283 2.565531 3.269672 3.458516 11 O 2.469493 3.195075 3.632280 3.121114 3.317725 12 O 2.321359 3.642753 4.364149 3.516054 2.314198 13 O 3.647235 2.449838 2.985043 3.892271 4.550284 14 O 3.053681 2.339981 3.716705 4.136541 3.593648 15 C 3.690782 4.907274 5.628674 4.777496 3.765302 16 H 4.308853 5.629558 6.343560 5.395151 4.120687 17 H 4.094022 5.037882 5.965919 5.320476 4.235739 18 H 4.022190 5.257567 5.743124 4.825324 4.301734 19 C 4.400373 3.702774 4.943298 5.411619 4.987288 20 H 4.878290 4.333439 5.712093 6.077469 5.265164 21 H 5.037523 4.042057 5.166181 5.866675 5.668923 22 H 4.539989 4.076049 5.130685 5.457191 5.256331 6 7 8 9 10 6 H 0.000000 7 H 2.846540 0.000000 8 H 3.882324 2.905526 0.000000 9 C 3.448913 4.239770 3.070616 0.000000 10 C 2.141248 3.066622 4.281851 3.008472 0.000000 11 O 4.166395 4.482949 3.562465 1.205254 3.081632 12 O 4.182496 5.414896 3.857238 1.379552 4.117540 13 O 3.082271 3.117714 4.825089 3.894450 1.204466 14 O 2.652303 4.364429 5.121396 3.032437 1.378773 15 C 5.505220 6.645705 5.004644 2.413468 5.081961 16 H 6.099624 7.389685 5.526925 3.253977 5.967039 17 H 5.591340 6.951305 5.711642 2.789074 4.925621 18 H 6.015022 6.701568 4.897680 2.625894 5.376588 19 C 4.031379 5.459941 6.355073 4.061602 2.409835 20 H 4.481926 6.310790 7.016112 4.487885 3.252805 21 H 4.278832 5.484848 6.847918 4.902850 2.629657 22 H 4.643690 5.663346 6.297588 3.889378 2.770666 11 12 13 14 15 11 O 0.000000 12 O 2.262742 0.000000 13 O 3.656940 5.119258 0.000000 14 O 3.178054 3.788130 2.265605 0.000000 15 C 2.689762 1.452646 5.963901 4.561775 0.000000 16 H 3.718974 2.002674 6.924414 5.398685 1.094896 17 H 2.869426 2.079488 5.767835 4.166223 1.094189 18 H 2.520183 2.101108 6.104409 5.051452 1.095283 19 C 3.853646 4.756169 2.692822 1.453993 5.176977 20 H 4.428186 4.889196 3.719955 2.002200 5.189340 21 H 4.661350 5.722064 2.515805 2.101187 6.227568 22 H 3.377564 4.638367 2.877223 2.079588 4.836150 16 17 18 19 20 16 H 0.000000 17 H 1.814503 0.000000 18 H 1.816013 1.802290 0.000000 19 C 6.070607 4.526524 5.588024 0.000000 20 H 5.961222 4.405421 5.756473 1.094485 0.000000 21 H 7.134103 5.610939 6.593174 1.094927 1.816732 22 H 5.817997 4.164777 5.065445 1.095418 1.816311 21 22 21 H 0.000000 22 H 1.803689 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 0.525023 -1.202938 -0.582529 2 6 0 -1.039424 -1.025095 -0.697582 3 6 0 -1.126712 -2.330967 0.092169 4 6 0 0.203073 -2.487015 0.183241 5 1 0 1.012098 -1.364351 -1.569137 6 1 0 -1.394210 -1.102274 -1.749077 7 1 0 -2.000363 -2.847488 0.416470 8 1 0 0.878355 -3.194490 0.602630 9 6 0 1.285541 -0.175841 0.214507 10 6 0 -1.691472 0.167543 -0.050801 11 8 0 1.073304 0.292708 1.304486 12 8 0 2.398657 0.166335 -0.525123 13 8 0 -2.546953 0.198320 0.796514 14 8 0 -1.210810 1.308266 -0.658035 15 6 0 3.292607 1.154723 0.052910 16 1 0 4.182288 1.075356 -0.580309 17 1 0 2.822071 2.139585 -0.023847 18 1 0 3.508673 0.907164 1.097743 19 6 0 -1.682210 2.576219 -0.124957 20 1 0 -1.342679 3.293942 -0.878276 21 1 0 -2.772755 2.564498 -0.027799 22 1 0 -1.205631 2.743258 0.847109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2095832 0.8233897 0.5656280 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 429.5203506277 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000099 -0.000464 -0.003940 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) = -0.207249332975 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 0.000051029 -0.000035680 0.000278543 2 6 -0.000017118 -0.000008332 -0.000227327 3 6 0.000013216 -0.000018220 0.000052158 4 6 0.000054326 -0.000021841 -0.000089083 5 1 -0.000030988 0.000037307 -0.000087272 6 1 -0.000023240 -0.000050668 0.000073172 7 1 -0.000009910 0.000008405 0.000003248 8 1 -0.000002594 -0.000005051 0.000006682 9 6 -0.000061367 -0.000012453 -0.000021777 10 6 -0.000054752 0.000141659 0.000104398 11 8 0.000021175 0.000006895 -0.000043022 12 8 0.000032086 0.000032266 -0.000001196 13 8 0.000005564 -0.000024092 -0.000021414 14 8 0.000039712 -0.000078175 -0.000010938 15 6 0.000000584 -0.000004054 0.000007931 16 1 -0.000002983 0.000001221 -0.000005983 17 1 -0.000004543 0.000002490 0.000002156 18 1 0.000005082 0.000002084 -0.000006111 19 6 -0.000042508 0.000020743 -0.000031769 20 1 0.000009577 0.000005455 -0.000000816 21 1 0.000017396 -0.000002948 0.000019030 22 1 0.000000257 0.000002989 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278543 RMS 0.000058090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087584 RMS 0.000023711 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= 1.1193D+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 0.00946 0.00993 0.01094 Eigenvalues --- 0.01130 0.01823 0.01933 0.02009 0.03463 Eigenvalues --- 0.03700 0.03860 0.03935 0.05017 0.06505 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 0.26512 0.26889 Eigenvalues --- 0.29677 0.31967 0.32357 0.33097 0.34067 Eigenvalues --- 0.34218 0.34233 0.34262 0.34284 0.34338 Eigenvalues --- 0.34613 0.37835 0.37888 0.37961 0.38461 Eigenvalues --- 0.48923 0.49675 0.51625 1.02073 1.02684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74802334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33464 -0.47035 0.07698 0.03629 0.02244 Iteration 1 RMS(Cart)= 0.00564954 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00001724 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 -0.00011 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 2.60582 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 2.06905 0.00001 0.00001 0.00000 0.00001 2.06906 R18 2.06772 -0.00001 0.00000 -0.00002 -0.00002 2.06770 R19 2.06979 -0.00001 0.00000 -0.00002 -0.00001 2.06977 R20 2.06828 0.00000 0.00000 -0.00001 -0.00001 2.06827 R21 2.06911 0.00002 0.00002 0.00006 0.00007 2.06918 R22 2.07004 0.00000 -0.00004 0.00002 -0.00002 2.07002 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 2.25258 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 1.79323 -0.00001 0.00000 -0.00005 -0.00005 1.79318 A28 1.89639 0.00000 0.00006 -0.00004 0.00001 1.89640 A29 1.92538 -0.00001 -0.00003 -0.00002 -0.00004 1.92534 A30 1.95423 0.00000 -0.00001 0.00004 0.00004 1.95426 A31 1.95521 0.00000 -0.00003 0.00005 0.00002 1.95523 A32 1.93391 0.00000 0.00001 0.00000 0.00002 1.93393 A33 1.79152 0.00001 0.00004 0.00010 0.00014 1.79166 A34 1.92422 0.00002 0.00006 0.00024 0.00030 1.92452 A35 1.89365 -0.00001 -0.00002 -0.00015 -0.00017 1.89348 A36 1.95743 -0.00001 -0.00004 -0.00005 -0.00009 1.95734 A37 1.95608 0.00000 0.00007 -0.00003 0.00004 1.95612 A38 1.93501 -0.00001 -0.00010 -0.00009 -0.00019 1.93482 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 -0.00099 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 2.27903 -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 0.82476 0.00000 -0.00113 -0.00506 -0.00620 0.81856 D17 -2.35228 0.00001 -0.00091 -0.00447 -0.00538 -2.35766 D18 -0.88738 -0.00002 -0.00123 -0.00536 -0.00659 -0.89397 D19 2.21877 0.00000 -0.00101 -0.00476 -0.00577 2.21300 D20 3.11214 -0.00002 -0.00111 -0.00520 -0.00631 3.10583 D21 -0.06490 0.00000 -0.00089 -0.00460 -0.00549 -0.07039 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 -1.19778 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 -2.11047 0.00001 0.00215 0.00302 0.00517 -2.10529 D29 1.10292 0.00003 0.00273 0.00291 0.00564 1.10856 D30 -0.37112 -0.00001 0.00204 0.00269 0.00473 -0.36639 D31 2.84228 0.00001 0.00262 0.00258 0.00519 2.84747 D32 1.89872 -0.00001 0.00221 0.00296 0.00518 1.90390 D33 -1.17107 0.00001 0.00279 0.00285 0.00564 -1.16543 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 0.00015 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 0.00148 -0.02994 D40 -3.09444 0.00001 -0.00083 0.00108 0.00025 -3.09418 D41 0.11320 0.00002 -0.00032 0.00097 0.00064 0.11384 D42 2.91605 0.00000 -0.00010 -0.00009 -0.00018 2.91587 D43 -1.29434 0.00000 -0.00008 -0.00008 -0.00016 -1.29450 D44 0.82888 0.00000 -0.00004 -0.00011 -0.00016 0.82872 D45 -2.94463 0.00001 0.00136 0.00230 0.00366 -2.94097 D46 -0.85637 0.00002 0.00137 0.00240 0.00377 -0.85260 D47 1.26572 0.00001 0.00127 0.00234 0.00361 1.26933 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.025577 0.001800 NO RMS Displacement 0.005651 0.001200 NO Predicted change in Energy=-4.982512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977365 0.771060 -0.648002 2 6 0 0.504951 1.300215 -0.770535 3 6 0 -0.004011 2.542506 -0.039692 4 6 0 -1.265947 2.096588 0.057854 5 1 0 -1.475227 0.657366 -1.635909 6 1 0 0.799799 1.480157 -1.827900 7 1 0 0.546562 3.406373 0.253292 8 1 0 -2.189279 2.448924 0.452469 9 6 0 -1.212300 -0.451462 0.199698 10 6 0 1.610931 0.550211 -0.077827 11 8 0 -0.821235 -0.732837 1.304445 12 8 0 -2.056433 -1.279385 -0.510951 13 8 0 2.379320 0.937430 0.764925 14 8 0 1.696737 -0.708561 -0.634247 15 6 0 -2.427864 -2.534848 0.118342 16 1 0 -3.257722 -2.881705 -0.506025 17 1 0 -1.571500 -3.214586 0.075637 18 1 0 -2.737372 -2.363647 1.154935 19 6 0 2.675781 -1.611490 -0.051061 20 1 0 2.704667 -2.432990 -0.773688 21 1 0 3.644830 -1.110511 0.043352 22 1 0 2.308066 -1.937157 0.928043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578696 0.000000 3 C 2.110802 1.528549 0.000000 4 C 1.529227 2.111046 1.341954 0.000000 5 H 1.112093 2.254602 2.875089 2.232485 0.000000 6 H 2.247953 1.112356 2.229884 2.864151 2.426847 7 H 3.174833 2.342191 1.065475 2.244755 3.900481 8 H 2.344141 3.173980 2.241958 1.064145 2.842687 9 C 1.506104 2.637929 3.237455 2.552558 2.160575 10 C 2.659540 1.505172 2.564904 3.268963 3.458825 11 O 2.469440 3.193370 3.633515 3.123684 3.317537 12 O 2.321098 3.644504 4.363643 3.513631 2.313944 13 O 3.645734 2.450002 2.983948 3.889931 4.549722 14 O 3.056189 2.339681 3.716918 4.138280 3.595892 15 C 3.690563 4.909095 5.628460 4.775344 3.764990 16 H 4.308465 5.631707 6.342410 5.391523 4.120552 17 H 4.094145 5.040941 5.967784 5.319986 4.234463 18 H 4.021765 5.257754 5.741841 4.823108 4.302132 19 C 4.402086 3.702454 4.943389 5.412848 4.989020 20 H 4.882530 4.333080 5.712377 6.080651 5.269273 21 H 5.038152 4.041392 5.163862 5.865273 5.671004 22 H 4.540090 4.076391 5.133185 5.459111 5.255350 6 7 8 9 10 6 H 0.000000 7 H 2.847068 0.000000 8 H 3.882419 2.905376 0.000000 9 C 3.448311 4.240208 3.070931 0.000000 10 C 2.141376 3.065972 4.281112 3.008488 0.000000 11 O 4.163734 4.484290 3.566652 1.205226 3.077714 12 O 4.184195 5.414424 3.853066 1.379507 4.121234 13 O 3.084182 3.117122 4.822275 3.892073 1.204405 14 O 2.649489 4.363864 5.123649 3.037114 1.378938 15 C 5.506899 6.645565 5.000655 2.413444 5.086053 16 H 6.102186 7.388442 5.520497 3.253902 5.972033 17 H 5.593490 6.953766 5.709554 2.789135 4.932050 18 H 6.015290 6.700024 4.894355 2.625790 5.377546 19 C 4.029237 5.459410 6.356832 4.065184 2.409890 20 H 4.478014 6.309538 7.020488 4.496283 3.252686 21 H 4.278709 5.481385 6.846443 4.904131 2.628579 22 H 4.641996 5.666701 6.299999 3.889827 2.772141 11 12 13 14 15 11 O 0.000000 12 O 2.262763 0.000000 13 O 3.650264 5.120354 0.000000 14 O 3.177940 3.798333 2.265587 0.000000 15 C 2.689859 1.452638 5.965216 4.573188 0.000000 16 H 3.719127 2.002635 6.926568 5.411623 1.094901 17 H 2.869137 2.079483 5.772636 4.179172 1.094179 18 H 2.520610 2.101066 6.101619 5.059823 1.095276 19 C 3.852084 4.766093 2.692715 1.453930 5.189266 20 H 4.431834 4.905905 3.719262 2.002255 5.210467 21 H 4.656043 5.730634 2.513214 2.101373 6.237946 22 H 3.374107 4.642437 2.880092 2.079404 4.841682 16 17 18 19 20 16 H 0.000000 17 H 1.814521 0.000000 18 H 1.816022 1.802287 0.000000 19 C 6.084973 4.541516 5.596641 0.000000 20 H 5.985238 4.429204 5.774096 1.094481 0.000000 21 H 7.147319 5.624791 6.598369 1.094965 1.816703 22 H 5.824665 4.172464 5.068513 1.095408 1.816324 21 22 21 H 0.000000 22 H 1.803596 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 0.529268 -1.199985 -0.582520 2 6 0 -1.035810 -1.027785 -0.697229 3 6 0 -1.118153 -2.334147 0.092139 4 6 0 0.212165 -2.485135 0.183229 5 1 0 1.016601 -1.360096 -1.569243 6 1 0 -1.390173 -1.105537 -1.748760 7 1 0 -1.989733 -2.853998 0.416699 8 1 0 0.890150 -3.190204 0.602296 9 6 0 1.286473 -0.169861 0.213617 10 6 0 -1.692112 0.161714 -0.049230 11 8 0 1.070013 0.302714 1.300994 12 8 0 2.401722 0.170395 -0.523599 13 8 0 -2.544143 0.189182 0.801581 14 8 0 -1.220823 1.304283 -0.660697 15 6 0 3.293833 1.160495 0.054327 16 1 0 4.185456 1.079295 -0.575929 17 1 0 2.823503 2.145101 -0.026722 18 1 0 3.506660 0.915932 1.100521 19 6 0 -1.696940 2.570329 -0.127449 20 1 0 -1.368567 3.288400 -0.885362 21 1 0 -2.786589 2.551435 -0.021356 22 1 0 -1.213802 2.743321 0.840317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2105864 0.8220685 0.5652382 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 429.4839114120 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000326 -0.000091 -0.001695 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) = -0.207250142650 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 0.000054268 -0.000075481 0.000218658 2 6 -0.000037695 0.000039329 -0.000224066 3 6 0.000045640 0.000054936 0.000076888 4 6 -0.000041809 0.000005937 -0.000055583 5 1 -0.000029398 0.000028957 -0.000104118 6 1 0.000001883 -0.000028953 0.000059500 7 1 -0.000001814 0.000011558 -0.000012539 8 1 -0.000006152 -0.000002402 0.000020135 9 6 -0.000015655 0.000000974 -0.000026837 10 6 -0.000002030 -0.000038926 0.000017985 11 8 0.000000265 -0.000003831 -0.000001664 12 8 -0.000004889 0.000013262 0.000000224 13 8 0.000026463 0.000022740 0.000027354 14 8 0.000025374 -0.000020329 0.000016718 15 6 -0.000002354 -0.000007097 0.000003308 16 1 -0.000002863 -0.000003928 -0.000003251 17 1 -0.000000509 -0.000003153 0.000003041 18 1 0.000003145 -0.000003114 -0.000002351 19 6 -0.000012945 0.000002058 -0.000025286 20 1 0.000005038 0.000004587 0.000000999 21 1 0.000007310 0.000001318 0.000009548 22 1 -0.000011274 0.000001561 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224066 RMS 0.000047799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102692 RMS 0.000019368 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= -8.10D-07 DEPred=-4.98D-07 R= 1.63D+00 Trust test= 1.63D+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 0.09947 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 0.23615 0.24801 0.24873 Eigenvalues --- 0.24976 0.25007 0.25145 0.26570 0.26958 Eigenvalues --- 0.30203 0.32117 0.32363 0.33354 0.34214 Eigenvalues --- 0.34228 0.34247 0.34256 0.34270 0.34328 Eigenvalues --- 0.35574 0.37840 0.37865 0.37996 0.38619 Eigenvalues --- 0.48900 0.49718 0.52922 1.02314 1.03398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.09771628D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73689 -0.59223 -0.40807 0.25517 0.00824 Iteration 1 RMS(Cart)= 0.00532861 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00001723 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 2.60582 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 2.06906 0.00001 0.00002 0.00000 0.00002 2.06908 R18 2.06770 0.00000 -0.00001 0.00001 0.00000 2.06769 R19 2.06977 0.00000 -0.00002 0.00000 -0.00002 2.06976 R20 2.06827 0.00000 -0.00002 0.00000 -0.00002 2.06825 R21 2.06918 0.00001 0.00005 0.00003 0.00008 2.06926 R22 2.07002 0.00000 -0.00001 0.00002 0.00001 2.07003 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 0.00037 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 1.89092 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 0.00011 0.00004 2.03420 A27 1.79318 0.00000 -0.00001 0.00000 -0.00001 1.79317 A28 1.89640 0.00000 0.00005 -0.00002 0.00003 1.89643 A29 1.92534 0.00000 -0.00003 0.00002 0.00000 1.92534 A30 1.95426 0.00000 0.00001 -0.00001 0.00000 1.95427 A31 1.95523 0.00000 0.00000 0.00001 0.00001 1.95524 A32 1.93393 -0.00001 -0.00002 0.00000 -0.00003 1.93391 A33 1.79166 0.00001 0.00007 0.00010 0.00018 1.79184 A34 1.92452 0.00001 0.00019 0.00012 0.00031 1.92482 A35 1.89348 -0.00002 -0.00017 -0.00015 -0.00031 1.89317 A36 1.95734 0.00000 -0.00002 -0.00004 -0.00006 1.95728 A37 1.95612 0.00000 0.00005 -0.00002 0.00004 1.95615 A38 1.93482 0.00000 -0.00011 -0.00002 -0.00013 1.93469 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 -0.00071 -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 3.13410 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 0.81856 0.00001 -0.00538 0.00000 -0.00537 0.81319 D17 -2.35766 0.00001 -0.00443 -0.00047 -0.00489 -2.36255 D18 -0.89397 -0.00001 -0.00582 -0.00028 -0.00610 -0.90007 D19 2.21300 -0.00001 -0.00487 -0.00075 -0.00562 2.20738 D20 3.10583 0.00000 -0.00538 -0.00030 -0.00568 3.10015 D21 -0.07039 0.00000 -0.00443 -0.00077 -0.00520 -0.07559 D22 -0.00589 -0.00002 0.00022 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 -1.19778 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 -2.10529 0.00001 0.00337 0.00165 0.00502 -2.10027 D29 1.10856 0.00001 0.00381 0.00154 0.00535 1.11391 D30 -0.36639 0.00000 0.00297 0.00138 0.00435 -0.36204 D31 2.84747 0.00000 0.00341 0.00126 0.00468 2.85215 D32 1.90390 0.00000 0.00313 0.00169 0.00482 1.90872 D33 -1.16543 0.00000 0.00357 0.00158 0.00515 -1.16028 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 -3.12341 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 -0.02994 0.00000 0.00123 -0.00050 0.00073 -0.02921 D40 -3.09418 0.00001 0.00077 0.00036 0.00112 -3.09306 D41 0.11384 0.00002 0.00115 0.00026 0.00140 0.11525 D42 2.91587 0.00000 -0.00015 0.00009 -0.00006 2.91581 D43 -1.29450 0.00000 -0.00013 0.00007 -0.00005 -1.29455 D44 0.82872 0.00000 -0.00014 0.00007 -0.00007 0.82865 D45 -2.94097 0.00001 0.00262 0.00155 0.00416 -2.93681 D46 -0.85260 0.00001 0.00272 0.00162 0.00434 -0.84826 D47 1.26933 0.00001 0.00259 0.00158 0.00417 1.27350 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.024404 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-3.720746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976783 0.769277 -0.648060 2 6 0 0.505318 1.298997 -0.771139 3 6 0 -0.004191 2.541653 -0.041059 4 6 0 -1.265795 2.094901 0.057404 5 1 0 -1.474753 0.655928 -1.636174 6 1 0 0.800233 1.477719 -1.828556 7 1 0 0.545856 3.406115 0.251187 8 1 0 -2.189198 2.446862 0.452244 9 6 0 -1.211568 -0.453662 0.198994 10 6 0 1.611336 0.550344 -0.076872 11 8 0 -0.816348 -0.737894 1.301511 12 8 0 -2.061027 -1.278149 -0.509293 13 8 0 2.376459 0.937426 0.768888 14 8 0 1.702080 -0.706890 -0.636257 15 6 0 -2.433815 -2.533313 0.119841 16 1 0 -3.267239 -2.876777 -0.501663 17 1 0 -1.579746 -3.215647 0.072834 18 1 0 -2.738630 -2.362536 1.157885 19 6 0 2.680711 -1.609224 -0.051607 20 1 0 2.717581 -2.426748 -0.778357 21 1 0 3.647322 -1.105302 0.052153 22 1 0 2.307587 -1.941426 0.923252 --------------------------------------------------------------------- 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 2.232154 0.000000 6 H 2.247943 1.112227 2.230291 2.864652 2.426502 7 H 3.174900 2.342379 1.065483 2.244752 3.899810 8 H 2.344122 3.174063 2.242006 1.064166 2.842423 9 C 1.506056 2.638308 3.238410 2.553069 2.160625 10 C 2.659426 1.505245 2.564473 3.268267 3.459265 11 O 2.469440 3.192429 3.635591 3.126425 3.317564 12 O 2.320947 3.646419 4.363566 3.511553 2.313922 13 O 3.644208 2.450222 2.982792 3.887412 4.549220 14 O 3.058679 2.339661 3.717345 4.139985 3.598524 15 C 3.690491 4.911105 5.628876 4.773734 3.764924 16 H 4.308287 5.633994 6.341847 5.388499 4.120695 17 H 4.094249 5.043985 5.970079 5.319842 4.233299 18 H 4.021666 5.258436 5.741576 4.821726 4.302938 19 C 4.403440 3.702406 4.943540 5.413624 4.990957 20 H 4.886704 4.333051 5.712850 6.083674 5.273937 21 H 5.038521 4.041120 5.161639 5.863450 5.673450 22 H 4.539165 4.076699 5.135387 5.459915 5.253856 6 7 8 9 10 6 H 0.000000 7 H 2.847587 0.000000 8 H 3.883039 2.905359 0.000000 9 C 3.447976 4.241361 3.071308 0.000000 10 C 2.141567 3.065664 4.280281 3.008807 0.000000 11 O 4.161682 4.486824 3.570524 1.205210 3.074597 12 O 4.185938 5.414471 3.849245 1.379503 4.125121 13 O 3.085955 3.116656 4.819117 3.890225 1.204390 14 O 2.647153 4.363625 5.125723 3.041565 1.379052 15 C 5.508512 6.646239 4.997247 2.413525 5.090274 16 H 6.104639 7.387910 5.514820 3.253950 5.977132 17 H 5.595290 6.956847 5.707835 2.789270 4.938431 18 H 6.015808 6.699797 4.891841 2.625869 5.378820 19 C 4.027774 5.459205 6.357807 4.067919 2.409966 20 H 4.474819 6.308616 7.024453 4.504053 3.252528 21 H 4.279600 5.478284 6.844188 4.904591 2.627366 22 H 4.640594 5.670234 6.300793 3.888759 2.773793 11 12 13 14 15 11 O 0.000000 12 O 2.262766 0.000000 13 O 3.644778 5.121894 0.000000 14 O 3.177796 3.808337 2.265612 0.000000 15 C 2.689995 1.452659 5.967079 4.584009 0.000000 16 H 3.719291 2.002653 6.929198 5.424082 1.094912 17 H 2.869091 2.079519 5.777895 4.191307 1.094176 18 H 2.520964 2.101076 6.099607 5.067545 1.095267 19 C 3.849619 4.775266 2.692807 1.453871 5.200165 20 H 4.434719 4.922069 3.718602 2.002335 5.230201 21 H 4.649757 5.738497 2.510287 2.101572 6.246922 22 H 3.369056 4.645095 2.883810 2.079131 4.845275 16 17 18 19 20 16 H 0.000000 17 H 1.814528 0.000000 18 H 1.816032 1.802261 0.000000 19 C 6.098143 4.554951 5.603535 0.000000 20 H 6.008091 4.451282 5.789939 1.094472 0.000000 21 H 7.159329 5.637041 6.601793 1.095007 1.816696 22 H 5.829576 4.178302 5.069191 1.095413 1.816344 21 22 21 H 0.000000 22 H 1.803554 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 0.532612 -1.197551 -0.582026 2 6 0 -1.032964 -1.030012 -0.697241 3 6 0 -1.111614 -2.336762 0.092081 4 6 0 0.219165 -2.483388 0.184040 5 1 0 1.020231 -1.357311 -1.568888 6 1 0 -1.386724 -1.108095 -1.748813 7 1 0 -1.981644 -2.859451 0.416268 8 1 0 0.899196 -3.186197 0.603643 9 6 0 1.287293 -0.164675 0.212851 10 6 0 -1.692854 0.157030 -0.048210 11 8 0 1.067196 0.312209 1.297596 12 8 0 2.404933 0.172710 -0.522050 13 8 0 -2.541871 0.181610 0.805676 14 8 0 -1.229649 1.301120 -0.663258 15 6 0 3.295652 1.164509 0.055162 16 1 0 4.189188 1.080759 -0.572063 17 1 0 2.825976 2.149010 -0.030764 18 1 0 3.505148 0.923537 1.102853 19 6 0 -1.708819 2.565584 -0.129154 20 1 0 -1.391279 3.283828 -0.891495 21 1 0 -2.797415 2.540681 -0.013486 22 1 0 -1.218378 2.743626 0.834017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115014 0.8207703 0.5648124 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 429.4390905435 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.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) = -0.207250632116 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 0.000043920 -0.000054356 0.000103824 2 6 -0.000046244 0.000059766 -0.000084475 3 6 0.000000854 0.000001623 0.000043627 4 6 -0.000008031 0.000004836 -0.000040424 5 1 -0.000008604 0.000012134 -0.000041808 6 1 0.000010643 -0.000004993 0.000035265 7 1 -0.000000611 0.000000008 -0.000022798 8 1 0.000004338 -0.000005701 0.000017157 9 6 0.000012090 0.000037033 -0.000031480 10 6 0.000020939 -0.000115977 -0.000043859 11 8 -0.000008167 -0.000006525 0.000014123 12 8 -0.000019040 -0.000005579 -0.000000199 13 8 0.000006234 0.000033652 0.000026119 14 8 -0.000017599 0.000044668 0.000032464 15 6 0.000003425 0.000003925 -0.000000343 16 1 0.000000650 -0.000001019 -0.000000619 17 1 0.000002110 -0.000002066 0.000000927 18 1 0.000000986 -0.000001404 -0.000000311 19 6 0.000017316 -0.000006854 -0.000008918 20 1 0.000001300 0.000005402 0.000000806 21 1 -0.000001506 0.000002353 0.000001063 22 1 -0.000015002 -0.000000925 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115977 RMS 0.000030482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051973 RMS 0.000011941 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 0.00708 0.00965 0.00994 Eigenvalues --- 0.01129 0.01898 0.01920 0.02074 0.03458 Eigenvalues --- 0.03786 0.03882 0.03965 0.04627 0.06441 Eigenvalues --- 0.07117 0.07718 0.09464 0.10274 0.10281 Eigenvalues --- 0.10873 0.10914 0.11012 0.15859 0.15997 Eigenvalues --- 0.16000 0.16001 0.16010 0.16016 0.16055 Eigenvalues --- 0.16135 0.19604 0.23306 0.24859 0.24881 Eigenvalues --- 0.25006 0.25051 0.25469 0.26769 0.27029 Eigenvalues --- 0.30272 0.31944 0.32283 0.32365 0.34185 Eigenvalues --- 0.34225 0.34238 0.34254 0.34273 0.34331 Eigenvalues --- 0.34696 0.37840 0.37870 0.37984 0.38640 Eigenvalues --- 0.49420 0.50295 0.52867 1.02397 1.02908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.38540332D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57109 -0.73857 0.01359 0.25727 -0.10338 Iteration 1 RMS(Cart)= 0.00159738 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000254 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 0.00023 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 2.06908 0.00000 0.00000 0.00000 0.00000 2.06909 R18 2.06769 0.00000 0.00000 0.00001 0.00001 2.06770 R19 2.06976 0.00000 -0.00001 0.00000 -0.00001 2.06975 R20 2.06825 0.00000 0.00000 -0.00002 -0.00002 2.06823 R21 2.06926 0.00000 0.00003 -0.00001 0.00002 2.06928 R22 2.07003 0.00001 0.00002 0.00000 0.00002 2.07005 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 1.99898 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 1.89092 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 1.79317 0.00000 -0.00001 0.00000 0.00000 1.79316 A28 1.89643 0.00000 -0.00001 0.00001 0.00001 1.89643 A29 1.92534 0.00000 0.00001 0.00000 0.00001 1.92534 A30 1.95427 0.00000 0.00000 -0.00001 -0.00001 1.95426 A31 1.95524 0.00000 0.00002 -0.00001 0.00001 1.95526 A32 1.93391 0.00000 -0.00001 0.00000 -0.00001 1.93389 A33 1.79184 0.00000 0.00006 -0.00001 0.00005 1.79189 A34 1.92482 0.00000 0.00011 0.00000 0.00011 1.92493 A35 1.89317 -0.00002 -0.00012 -0.00012 -0.00024 1.89293 A36 1.95728 0.00000 -0.00001 0.00002 0.00001 1.95729 A37 1.95615 0.00000 -0.00001 0.00004 0.00003 1.95618 A38 1.93469 0.00001 -0.00002 0.00006 0.00004 1.93473 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 -0.00086 0.00000 -0.00085 2.27495 D9 0.02743 0.00000 -0.00093 -0.00002 -0.00094 0.02649 D10 -0.00545 -0.00001 0.00020 0.00003 0.00023 -0.00522 D11 3.13410 0.00000 0.00026 0.00013 0.00040 3.13450 D12 -1.97589 0.00001 0.00056 0.00005 0.00062 -1.97527 D13 1.16367 0.00001 0.00063 0.00015 0.00078 1.16445 D14 2.05986 0.00001 0.00053 0.00016 0.00068 2.06054 D15 -1.08377 0.00001 0.00059 0.00026 0.00085 -1.08292 D16 0.81319 0.00001 -0.00094 0.00005 -0.00088 0.81231 D17 -2.36255 0.00000 -0.00097 0.00006 -0.00091 -2.36346 D18 -0.90007 0.00000 -0.00129 0.00003 -0.00125 -0.90132 D19 2.20738 -0.00001 -0.00132 0.00004 -0.00128 2.20609 D20 3.10015 0.00000 -0.00118 0.00017 -0.00100 3.09915 D21 -0.07559 0.00000 -0.00121 0.00018 -0.00103 -0.07662 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 0.00090 1.02738 D28 -2.10027 0.00001 0.00091 0.00076 0.00167 -2.09861 D29 1.11391 0.00000 0.00100 0.00060 0.00160 1.11551 D30 -0.36204 0.00000 0.00060 0.00068 0.00128 -0.36075 D31 2.85215 -0.00001 0.00069 0.00053 0.00122 2.85337 D32 1.90872 0.00000 0.00079 0.00067 0.00146 1.91018 D33 -1.16028 0.00000 0.00088 0.00052 0.00140 -1.15888 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 -3.12341 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 -0.02921 -0.00001 -0.00011 -0.00016 -0.00027 -0.02948 D40 -3.09306 0.00001 0.00065 0.00009 0.00074 -3.09232 D41 0.11525 0.00001 0.00074 -0.00005 0.00069 0.11594 D42 2.91581 0.00000 0.00004 0.00005 0.00009 2.91589 D43 -1.29455 0.00000 0.00003 0.00005 0.00008 -1.29447 D44 0.82865 0.00000 0.00002 0.00006 0.00007 0.82872 D45 -2.93681 0.00001 0.00115 0.00117 0.00231 -2.93450 D46 -0.84826 0.00001 0.00121 0.00119 0.00240 -0.84586 D47 1.27350 0.00001 0.00118 0.00118 0.00236 1.27587 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007664 0.001800 NO RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-8.390261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976595 0.768903 -0.647838 2 6 0 0.505345 1.298793 -0.771660 3 6 0 -0.004067 2.541615 -0.041764 4 6 0 -1.265480 2.094541 0.057580 5 1 0 -1.474899 0.655860 -1.635959 6 1 0 0.800206 1.477032 -1.829066 7 1 0 0.545905 3.406384 0.249661 8 1 0 -2.188688 2.446278 0.453089 9 6 0 -1.211284 -0.454143 0.198929 10 6 0 1.611364 0.550406 -0.076958 11 8 0 -0.815096 -0.739154 1.300902 12 8 0 -2.062112 -1.277748 -0.508764 13 8 0 2.375543 0.937584 0.769631 14 8 0 1.703282 -0.706408 -0.636966 15 6 0 -2.434807 -2.533040 0.120164 16 1 0 -3.269152 -2.875742 -0.500528 17 1 0 -1.581154 -3.215804 0.071782 18 1 0 -2.738278 -2.362650 1.158661 19 6 0 2.681346 -1.608818 -0.051526 20 1 0 2.721313 -2.424718 -0.779918 21 1 0 3.647073 -1.104011 0.056208 22 1 0 2.305624 -1.943510 0.921495 --------------------------------------------------------------------- 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 2.874174 2.231980 0.000000 6 H 2.248060 1.112124 2.230390 2.864928 2.426462 7 H 3.174872 2.342367 1.065468 2.244759 3.899306 8 H 2.344098 3.174043 2.241994 1.064171 2.842396 9 C 1.505966 2.638492 3.238807 2.553175 2.160651 10 C 2.659169 1.505315 2.564327 3.267826 3.459281 11 O 2.469393 3.192538 3.636477 3.127062 3.317613 12 O 2.320877 3.646850 4.363619 3.511082 2.313921 13 O 3.643419 2.450243 2.982251 3.886208 4.548861 14 O 3.059151 2.339664 3.717386 4.140200 3.599249 15 C 3.690398 4.911495 5.629107 4.773442 3.764901 16 H 4.308243 5.634455 6.341846 5.387940 4.120773 17 H 4.094049 5.044449 5.970593 5.319739 4.232902 18 H 4.021640 5.258649 5.741842 4.821625 4.303189 19 C 4.403371 3.702400 4.943443 5.413335 4.991348 20 H 4.887862 4.333026 5.712883 6.084375 5.275506 21 H 5.038035 4.040951 5.160524 5.862074 5.674079 22 H 4.537946 4.076801 5.136038 5.459394 5.252585 6 7 8 9 10 6 H 0.000000 7 H 2.847485 0.000000 8 H 3.883447 2.905372 0.000000 9 C 3.447940 4.241928 3.071215 0.000000 10 C 2.141611 3.065696 4.279682 3.008750 0.000000 11 O 4.161416 4.488086 3.571067 1.205214 3.073951 12 O 4.186273 5.414615 3.848318 1.379516 4.125898 13 O 3.086408 3.116555 4.817527 3.889464 1.204404 14 O 2.646518 4.363563 5.125923 3.042541 1.378999 15 C 5.508674 6.646666 4.996502 2.413509 5.090972 16 H 6.105026 7.388001 5.513682 3.253952 5.978072 17 H 5.595250 6.957686 5.707335 2.789220 4.939498 18 H 6.015858 6.700290 4.891388 2.625871 5.378851 19 C 4.027506 5.459218 6.357332 4.067993 2.409928 20 H 4.473815 6.308263 7.025313 4.506288 3.252307 21 H 4.280268 5.477073 6.842381 4.903705 2.626583 22 H 4.640256 5.671801 6.299880 3.887024 2.774621 11 12 13 14 15 11 O 0.000000 12 O 2.262747 0.000000 13 O 3.643333 5.121990 0.000000 14 O 3.177835 3.810651 2.265648 0.000000 15 C 2.689913 1.452656 5.967119 4.586242 0.000000 16 H 3.719214 2.002648 6.929455 5.426761 1.094913 17 H 2.869038 2.079523 5.778675 4.193676 1.094180 18 H 2.520834 2.101075 6.098693 5.069011 1.095264 19 C 3.848439 4.776931 2.692949 1.453854 5.201796 20 H 4.435891 4.926482 3.718297 2.002352 5.235213 21 H 4.646863 5.739701 2.508758 2.101642 6.247838 22 H 3.366499 4.643921 2.885940 2.078951 4.843693 16 17 18 19 20 16 H 0.000000 17 H 1.814529 0.000000 18 H 1.816039 1.802253 0.000000 19 C 6.100420 4.557029 5.604029 0.000000 20 H 6.013914 4.456730 5.793883 1.094461 0.000000 21 H 7.161226 5.638641 6.600930 1.095018 1.816701 22 H 5.828322 4.177056 5.066841 1.095425 1.816360 21 22 21 H 0.000000 22 H 1.803597 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 0.532868 -1.197177 -0.581632 2 6 0 -1.032692 -1.030261 -0.697487 3 6 0 -1.111151 -2.337016 0.091874 4 6 0 0.219645 -2.482921 0.184617 5 1 0 1.020612 -1.357409 -1.568497 6 1 0 -1.386256 -1.108182 -1.749029 7 1 0 -1.981116 -2.860191 0.415405 8 1 0 0.899793 -3.185195 0.604937 9 6 0 1.287337 -0.163881 0.212728 10 6 0 -1.692908 0.156520 -0.048150 11 8 0 1.066684 0.314227 1.296825 12 8 0 2.405698 0.172269 -0.521667 13 8 0 -2.541049 0.180586 0.806641 14 8 0 -1.231250 1.300722 -0.664033 15 6 0 3.296211 1.164505 0.055103 16 1 0 4.190219 1.079802 -0.571322 17 1 0 2.826858 2.149032 -0.032332 18 1 0 3.504807 0.924704 1.103238 19 6 0 -1.710109 2.565020 -0.129302 20 1 0 -1.396300 3.283036 -0.893385 21 1 0 -2.798243 2.538888 -0.009528 22 1 0 -1.216226 2.744345 0.831883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2117074 0.8205681 0.5647659 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 429.4356991125 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.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) = -0.207250772295 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 0.000008036 -0.000023847 0.000000219 2 6 -0.000011001 0.000029048 -0.000011631 3 6 0.000004536 0.000004204 0.000019641 4 6 -0.000019799 0.000015270 -0.000008173 5 1 0.000001035 -0.000000313 -0.000002483 6 1 0.000006532 0.000001760 0.000001864 7 1 0.000001132 0.000001890 -0.000011449 8 1 0.000002413 -0.000002916 0.000009661 9 6 0.000009111 0.000020832 -0.000007538 10 6 0.000023001 -0.000060675 -0.000028133 11 8 -0.000002313 -0.000006802 0.000011941 12 8 -0.000010537 -0.000011043 -0.000003412 13 8 -0.000001433 0.000015489 0.000009042 14 8 -0.000030914 0.000033937 0.000022017 15 6 0.000000580 0.000000868 -0.000001946 16 1 0.000000332 -0.000001107 0.000000675 17 1 0.000000721 -0.000000778 0.000000236 18 1 -0.000000985 -0.000000763 0.000001480 19 6 0.000022969 -0.000012615 -0.000001681 20 1 0.000004017 0.000000593 -0.000000185 21 1 0.000000826 -0.000000883 0.000002096 22 1 -0.000008259 -0.000002148 -0.000002241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060675 RMS 0.000013970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026093 RMS 0.000006463 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=-8.39D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.00D-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 0.00555 0.00993 0.01045 Eigenvalues --- 0.01129 0.01790 0.01936 0.02012 0.03457 Eigenvalues --- 0.03675 0.03852 0.03937 0.04833 0.06520 Eigenvalues --- 0.07119 0.07726 0.08580 0.10272 0.10282 Eigenvalues --- 0.10880 0.10911 0.10940 0.15774 0.15901 Eigenvalues --- 0.15999 0.16002 0.16002 0.16017 0.16020 Eigenvalues --- 0.16082 0.19612 0.22690 0.24769 0.24884 Eigenvalues --- 0.25006 0.25095 0.25155 0.26757 0.26927 Eigenvalues --- 0.30334 0.31260 0.32363 0.32663 0.34200 Eigenvalues --- 0.34229 0.34236 0.34262 0.34287 0.34335 Eigenvalues --- 0.35145 0.37864 0.37964 0.38237 0.39028 Eigenvalues --- 0.48942 0.49856 0.53163 1.02181 1.02673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.06771354D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57785 -0.55998 -0.19664 0.20889 -0.03012 Iteration 1 RMS(Cart)= 0.00078909 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000077 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 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R18 2.06770 0.00000 0.00001 0.00000 0.00000 2.06771 R19 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R20 2.06823 0.00000 -0.00001 0.00000 -0.00001 2.06823 R21 2.06928 0.00000 0.00000 0.00001 0.00001 2.06930 R22 2.07005 0.00000 0.00001 0.00000 0.00001 2.07006 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 1.99898 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 1.79316 0.00000 0.00001 0.00000 0.00001 1.79317 A28 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A29 1.92534 0.00000 0.00001 0.00000 0.00001 1.92535 A30 1.95426 0.00000 -0.00001 0.00000 -0.00001 1.95425 A31 1.95526 0.00000 0.00000 0.00000 0.00000 1.95526 A32 1.93389 0.00000 -0.00001 0.00000 -0.00001 1.93388 A33 1.79189 0.00000 0.00001 0.00004 0.00005 1.79194 A34 1.92493 0.00001 0.00002 0.00007 0.00010 1.92503 A35 1.89293 -0.00001 -0.00012 -0.00005 -0.00017 1.89276 A36 1.95729 0.00000 0.00001 -0.00003 -0.00002 1.95727 A37 1.95618 0.00000 0.00001 -0.00002 -0.00001 1.95617 A38 1.93473 0.00000 0.00004 0.00000 0.00004 1.93477 D1 0.00458 0.00000 -0.00008 0.00000 -0.00008 0.00450 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 -0.00023 2.00494 D5 0.00684 0.00000 -0.00033 -0.00003 -0.00036 0.00648 D6 -2.24162 0.00001 -0.00033 0.00001 -0.00032 -2.24194 D7 -2.00990 0.00000 -0.00020 -0.00002 -0.00022 -2.01012 D8 2.27495 0.00000 -0.00029 -0.00006 -0.00035 2.27460 D9 0.02649 0.00001 -0.00029 -0.00002 -0.00031 0.02618 D10 -0.00522 0.00000 0.00009 0.00000 0.00009 -0.00513 D11 3.13450 0.00000 0.00023 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 0.00011 0.00050 1.16496 D14 2.06054 0.00000 0.00030 -0.00001 0.00029 2.06083 D15 -1.08292 0.00000 0.00043 0.00010 0.00053 -1.08239 D16 0.81231 0.00000 0.00026 0.00000 0.00026 0.81256 D17 -2.36346 0.00000 0.00012 0.00012 0.00023 -2.36323 D18 -0.90132 0.00000 0.00012 -0.00001 0.00011 -0.90121 D19 2.20609 0.00000 -0.00002 0.00011 0.00009 2.20618 D20 3.09915 0.00000 0.00022 -0.00002 0.00020 3.09935 D21 -0.07662 0.00000 0.00008 0.00010 0.00017 -0.07645 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 0.00062 1.02799 D28 -2.09861 0.00000 0.00050 -0.00006 0.00045 -2.09816 D29 1.11551 0.00000 0.00040 -0.00008 0.00032 1.11584 D30 -0.36075 0.00000 0.00036 -0.00007 0.00029 -0.36047 D31 2.85337 0.00000 0.00026 -0.00009 0.00016 2.85353 D32 1.91018 0.00000 0.00041 0.00000 0.00041 1.91059 D33 -1.15888 0.00000 0.00031 -0.00003 0.00028 -1.15860 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 -3.12426 D37 0.01985 0.00000 -0.00044 -0.00021 -0.00065 0.01921 D38 -3.14061 0.00000 -0.00021 0.00006 -0.00015 -3.14076 D39 -0.02948 0.00000 -0.00034 0.00017 -0.00017 -0.02965 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 2.91589 0.00000 0.00007 0.00006 0.00013 2.91602 D43 -1.29447 0.00000 0.00007 0.00006 0.00012 -1.29435 D44 0.82872 0.00000 0.00006 0.00006 0.00012 0.82884 D45 -2.93450 0.00001 0.00096 0.00095 0.00190 -2.93260 D46 -0.84586 0.00001 0.00099 0.00097 0.00196 -0.84390 D47 1.27587 0.00001 0.00098 0.00097 0.00196 1.27783 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004232 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-3.429055D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976578 0.768965 -0.647670 2 6 0 0.505311 1.298882 -0.771941 3 6 0 -0.003954 2.541828 -0.042118 4 6 0 -1.265310 2.094676 0.057716 5 1 0 -1.475083 0.656008 -1.635752 6 1 0 0.800124 1.476879 -1.829361 7 1 0 0.546049 3.406750 0.248763 8 1 0 -2.188354 2.446324 0.453693 9 6 0 -1.211215 -0.454076 0.199053 10 6 0 1.611301 0.550427 -0.077125 11 8 0 -0.815024 -0.739137 1.301022 12 8 0 -2.062066 -1.277720 -0.508614 13 8 0 2.375285 0.937663 0.769626 14 8 0 1.703247 -0.706329 -0.637126 15 6 0 -2.434531 -2.533105 0.120268 16 1 0 -3.268839 -2.875926 -0.500407 17 1 0 -1.580765 -3.215727 0.071821 18 1 0 -2.737992 -2.362826 1.158788 19 6 0 2.681014 -1.608992 -0.051490 20 1 0 2.722566 -2.423886 -0.780913 21 1 0 3.646316 -1.103834 0.058448 22 1 0 2.303887 -1.945192 0.920474 --------------------------------------------------------------------- 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 2.254200 2.874057 2.231951 0.000000 6 H 2.248155 1.112085 2.230447 2.865091 2.426495 7 H 3.174885 2.342350 1.065461 2.244784 3.899097 8 H 2.344128 3.174057 2.241998 1.064173 2.842493 9 C 1.505930 2.638589 3.238994 2.553242 2.160653 10 C 2.659023 1.505380 2.564362 3.267688 3.459224 11 O 2.469387 3.192802 3.636838 3.127150 3.317642 12 O 2.320892 3.646868 4.363758 3.511212 2.313934 13 O 3.643100 2.450247 2.982122 3.885799 4.548682 14 O 3.059096 2.339679 3.717404 4.140141 3.599305 15 C 3.690396 4.911500 5.629299 4.773609 3.764914 16 H 4.308292 5.634445 6.342047 5.388184 4.120816 17 H 4.093957 5.044338 5.970657 5.319784 4.232884 18 H 4.021689 5.258786 5.742191 4.821875 4.303225 19 C 4.403191 3.702495 4.943526 5.413184 4.991318 20 H 4.888325 4.333048 5.712971 6.084723 5.276054 21 H 5.037572 4.040855 5.159985 5.861275 5.674160 22 H 4.537310 4.077151 5.136736 5.459309 5.251776 6 7 8 9 10 6 H 0.000000 7 H 2.847377 0.000000 8 H 3.883704 2.905405 0.000000 9 C 3.447975 4.242220 3.071151 0.000000 10 C 2.141647 3.065868 4.279437 3.008637 0.000000 11 O 4.161577 4.488669 3.570877 1.205223 3.073975 12 O 4.186206 5.414808 3.848439 1.379540 4.125765 13 O 3.086522 3.116696 4.816916 3.889149 1.204413 14 O 2.646404 4.363637 5.125785 3.042518 1.378946 15 C 5.508539 6.646972 4.996647 2.413518 5.090765 16 H 6.104874 7.388278 5.513992 3.253985 5.977862 17 H 5.594969 6.957862 5.707347 2.789170 4.939169 18 H 6.015864 6.700826 4.891542 2.625921 5.378743 19 C 4.027552 5.459478 6.357008 4.067683 2.409986 20 H 4.473365 6.308231 7.025691 4.507229 3.252194 21 H 4.280738 5.476609 6.841289 4.902812 2.626071 22 H 4.640417 5.673136 6.299487 3.885848 2.775427 11 12 13 14 15 11 O 0.000000 12 O 2.262735 0.000000 13 O 3.643092 5.121710 0.000000 14 O 3.177922 3.810589 2.265678 0.000000 15 C 2.689852 1.452657 5.966760 4.586062 0.000000 16 H 3.719170 2.002656 6.929112 5.426554 1.094913 17 H 2.868936 2.079526 5.778228 4.193379 1.094183 18 H 2.520793 2.101086 6.098383 5.068914 1.095266 19 C 3.848145 4.776559 2.693168 1.453891 5.201180 20 H 4.437046 4.927530 3.718170 2.002420 5.236382 21 H 4.645488 5.739114 2.507789 2.101749 6.246866 22 H 3.365560 4.642129 2.887682 2.078862 4.841340 16 17 18 19 20 16 H 0.000000 17 H 1.814526 0.000000 18 H 1.816040 1.802252 0.000000 19 C 6.099787 4.556266 5.603450 0.000000 20 H 6.014978 4.457895 5.795158 1.094458 0.000000 21 H 7.160447 5.637610 6.599636 1.095025 1.816695 22 H 5.825843 4.174326 5.064756 1.095431 1.816359 21 22 21 H 0.000000 22 H 1.803632 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 0.532475 -1.197348 -0.581460 2 6 0 -1.033017 -1.030073 -0.697662 3 6 0 -1.111969 -2.336834 0.091672 4 6 0 0.218780 -2.482985 0.184817 5 1 0 1.020254 -1.357905 -1.568306 6 1 0 -1.386522 -1.107732 -1.749202 7 1 0 -1.982156 -2.859910 0.414740 8 1 0 0.898661 -3.185260 0.605575 9 6 0 1.287230 -0.164218 0.212777 10 6 0 -1.692809 0.156961 -0.048205 11 8 0 1.066798 0.314027 1.296869 12 8 0 2.405672 0.171630 -0.521677 13 8 0 -2.540736 0.181153 0.806807 14 8 0 -1.230929 1.300979 -0.664142 15 6 0 3.296328 1.163820 0.054954 16 1 0 4.190291 1.078979 -0.571517 17 1 0 2.827075 2.148393 -0.032538 18 1 0 3.504967 0.924098 1.103101 19 6 0 -1.709026 2.565530 -0.129228 20 1 0 -1.396946 3.283182 -0.894355 21 1 0 -2.796910 2.539296 -0.007161 22 1 0 -1.213118 2.745439 0.830811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116215 0.8206441 0.5647953 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 429.4373578891 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.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) = -0.207250826286 A.U. after 9 cycles NFock= 8 Conv=0.71D-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 -0.000009479 0.000006757 -0.000033514 2 6 0.000005091 -0.000000547 0.000025493 3 6 -0.000002879 -0.000008741 -0.000002191 4 6 -0.000000795 0.000005076 0.000003938 5 1 0.000003740 -0.000003413 0.000013350 6 1 0.000001264 0.000004156 -0.000007851 7 1 0.000000410 0.000001136 -0.000001416 8 1 0.000001492 -0.000001303 0.000000582 9 6 0.000004641 0.000001589 0.000007256 10 6 0.000010954 -0.000009191 -0.000010852 11 8 -0.000001672 -0.000001155 0.000000380 12 8 -0.000001610 -0.000004475 -0.000000752 13 8 -0.000001448 0.000001588 -0.000003955 14 8 -0.000015871 0.000002666 0.000016469 15 6 0.000001155 0.000001043 -0.000001288 16 1 0.000000436 0.000000393 0.000000436 17 1 -0.000000188 0.000000000 0.000000247 18 1 -0.000000642 0.000000569 0.000000069 19 6 0.000009869 0.000000166 -0.000002227 20 1 0.000002348 0.000002447 -0.000001650 21 1 -0.000001478 0.000000202 0.000002290 22 1 -0.000005338 0.000001037 -0.000004813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033514 RMS 0.000007300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013186 RMS 0.000002930 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= -5.40D-08 DEPred=-3.43D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 3.98D-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 0.00403 0.00990 0.00994 Eigenvalues --- 0.01129 0.01774 0.01918 0.02080 0.03459 Eigenvalues --- 0.03659 0.03912 0.03945 0.04507 0.06465 Eigenvalues --- 0.07142 0.07722 0.09733 0.10278 0.10286 Eigenvalues --- 0.10869 0.10900 0.10921 0.15516 0.15914 Eigenvalues --- 0.15999 0.16002 0.16003 0.16016 0.16040 Eigenvalues --- 0.16132 0.19769 0.23029 0.24495 0.24884 Eigenvalues --- 0.25007 0.25023 0.25254 0.26659 0.27028 Eigenvalues --- 0.30508 0.32010 0.32365 0.33833 0.34211 Eigenvalues --- 0.34233 0.34255 0.34289 0.34314 0.34378 Eigenvalues --- 0.35377 0.37867 0.37956 0.38436 0.38870 Eigenvalues --- 0.48099 0.49658 0.53700 1.02334 1.02991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.22279335D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.62870 -0.58995 -0.14268 0.15245 -0.04852 Iteration 1 RMS(Cart)= 0.00073145 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000053 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 2.84576 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 2.06909 0.00000 0.00000 0.00000 0.00000 2.06908 R18 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R19 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 R20 2.06823 0.00000 0.00000 0.00000 -0.00001 2.06822 R21 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R22 2.07006 0.00000 0.00001 -0.00001 -0.00001 2.07006 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 0.00004 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 0.00006 -0.00002 0.00004 2.03436 A27 1.79317 0.00000 0.00000 0.00000 0.00000 1.79318 A28 1.89643 0.00000 0.00000 0.00001 0.00001 1.89644 A29 1.92535 0.00000 0.00001 -0.00001 0.00000 1.92535 A30 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A31 1.95526 0.00000 0.00000 0.00000 0.00000 1.95525 A32 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A33 1.79194 0.00000 0.00002 0.00000 0.00003 1.79197 A34 1.92503 0.00000 0.00005 0.00002 0.00007 1.92510 A35 1.89276 -0.00001 -0.00009 -0.00009 -0.00019 1.89257 A36 1.95727 0.00000 -0.00001 0.00001 0.00000 1.95728 A37 1.95617 0.00000 0.00000 0.00003 0.00002 1.95619 A38 1.93477 0.00000 0.00003 0.00002 0.00005 1.93482 D1 0.00450 0.00000 -0.00003 0.00000 -0.00003 0.00447 D2 -1.99396 0.00000 -0.00008 -0.00001 -0.00009 -1.99405 D3 2.04081 0.00000 -0.00004 -0.00001 -0.00005 2.04076 D4 2.00494 0.00000 -0.00008 0.00000 -0.00008 2.00487 D5 0.00648 0.00000 -0.00013 0.00000 -0.00013 0.00635 D6 -2.24194 0.00000 -0.00009 0.00000 -0.00009 -2.24203 D7 -2.01012 0.00000 -0.00007 0.00000 -0.00007 -2.01019 D8 2.27460 0.00000 -0.00012 0.00000 -0.00012 2.27448 D9 0.02618 0.00000 -0.00008 0.00000 -0.00008 0.02610 D10 -0.00513 0.00000 0.00004 0.00000 0.00004 -0.00509 D11 3.13483 0.00000 0.00020 0.00003 0.00023 3.13506 D12 -1.97501 0.00000 0.00010 -0.00001 0.00010 -1.97491 D13 1.16496 0.00000 0.00026 0.00002 0.00029 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 -1.08209 D16 0.81256 0.00000 0.00039 0.00016 0.00055 0.81311 D17 -2.36323 0.00000 0.00036 0.00015 0.00051 -2.36272 D18 -0.90121 0.00000 0.00034 0.00017 0.00051 -0.90070 D19 2.20618 0.00000 0.00031 0.00016 0.00047 2.20665 D20 3.09935 0.00000 0.00037 0.00016 0.00053 3.09988 D21 -0.07645 0.00000 0.00034 0.00016 0.00050 -0.07595 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 0.00016 -0.00002 0.00014 1.95601 D25 -1.19611 0.00000 0.00031 0.00002 0.00033 -1.19577 D26 -2.10322 0.00000 0.00019 -0.00003 0.00017 -2.10305 D27 1.02799 0.00000 0.00035 0.00001 0.00036 1.02836 D28 -2.09816 0.00000 0.00007 -0.00019 -0.00012 -2.09828 D29 1.11584 0.00000 -0.00002 -0.00016 -0.00017 1.11566 D30 -0.36047 0.00000 0.00001 -0.00018 -0.00017 -0.36064 D31 2.85353 0.00000 -0.00008 -0.00015 -0.00023 2.85330 D32 1.91059 0.00000 0.00006 -0.00018 -0.00012 1.91047 D33 -1.15860 0.00000 -0.00003 -0.00015 -0.00018 -1.15878 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 -3.12426 0.00000 -0.00022 -0.00005 -0.00027 -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 -0.02965 0.00000 -0.00012 0.00004 -0.00008 -0.02974 D40 -3.09208 0.00000 0.00008 -0.00003 0.00005 -3.09203 D41 0.11608 0.00000 0.00000 0.00000 0.00000 0.11608 D42 2.91602 0.00000 0.00008 0.00006 0.00014 2.91616 D43 -1.29435 0.00000 0.00008 0.00006 0.00014 -1.29421 D44 0.82884 0.00000 0.00008 0.00006 0.00014 0.82898 D45 -2.93260 0.00001 0.00103 0.00103 0.00206 -2.93053 D46 -0.84390 0.00001 0.00106 0.00106 0.00212 -0.84178 D47 1.27783 0.00001 0.00106 0.00104 0.00211 1.27993 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003426 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-2.139001D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976618 0.769107 -0.647548 2 6 0 0.505266 1.298971 -0.772124 3 6 0 -0.003822 2.541990 -0.042313 4 6 0 -1.265166 2.094873 0.057835 5 1 0 -1.475289 0.656176 -1.635558 6 1 0 0.799995 1.476848 -1.829574 7 1 0 0.546252 3.406983 0.248212 8 1 0 -2.188075 2.446502 0.454141 9 6 0 -1.211218 -0.453897 0.199211 10 6 0 1.611261 0.550415 -0.077353 11 8 0 -0.815287 -0.738797 1.301320 12 8 0 -2.061733 -1.277801 -0.508587 13 8 0 2.375415 0.937740 0.769212 14 8 0 1.702838 -0.706431 -0.637092 15 6 0 -2.434012 -2.533221 0.120326 16 1 0 -3.268016 -2.876374 -0.500574 17 1 0 -1.580026 -3.215595 0.072242 18 1 0 -2.737862 -2.362905 1.158728 19 6 0 2.680481 -1.609240 -0.051451 20 1 0 2.723345 -2.423236 -0.781794 21 1 0 3.645383 -1.103702 0.060261 22 1 0 2.302276 -1.946757 0.919633 --------------------------------------------------------------------- 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 1.112470 2.254174 2.874011 2.231945 0.000000 6 H 2.248208 1.112072 2.230460 2.865163 2.426533 7 H 3.174887 2.342323 1.065457 2.244796 3.898994 8 H 2.344142 3.174057 2.241995 1.064172 2.842565 9 C 1.505914 2.638628 3.239055 2.553258 2.160641 10 C 2.658960 1.505413 2.564389 3.267638 3.459188 11 O 2.469391 3.193044 3.636947 3.127033 3.317650 12 O 2.320908 3.646737 4.363852 3.511450 2.313924 13 O 3.643044 2.450237 2.982107 3.885723 4.548639 14 O 3.058890 2.339669 3.717350 4.139961 3.599183 15 C 3.690392 4.911366 5.629390 4.773820 3.764907 16 H 4.308321 5.634261 6.342210 5.388555 4.120797 17 H 4.093904 5.044076 5.970538 5.319813 4.232984 18 H 4.021705 5.258841 5.742427 4.822094 4.303135 19 C 4.402981 3.702516 4.943508 5.412996 4.991185 20 H 4.888640 4.332989 5.712945 6.084941 5.276383 21 H 5.036993 4.040549 5.159291 5.860408 5.673998 22 H 4.536863 4.077504 5.137341 5.459314 5.251119 6 7 8 9 10 6 H 0.000000 7 H 2.847279 0.000000 8 H 3.883831 2.905421 0.000000 9 C 3.448003 4.242345 3.071083 0.000000 10 C 2.141661 3.065977 4.279321 3.008575 0.000000 11 O 4.161816 4.488910 3.570489 1.205228 3.074238 12 O 4.185998 5.414935 3.848797 1.379555 4.125436 13 O 3.086466 3.116799 4.816749 3.889151 1.204418 14 O 2.646478 4.363671 5.125522 3.042186 1.378897 15 C 5.508318 6.647131 4.996955 2.413511 5.090395 16 H 6.104547 7.388497 5.514595 3.253999 5.977403 17 H 5.594678 6.957769 5.707443 2.789107 4.938575 18 H 6.015820 6.701198 4.891739 2.625953 5.378681 19 C 4.027641 5.459599 6.356689 4.067305 2.409981 20 H 4.473005 6.308098 7.025947 4.507932 3.252010 21 H 4.280998 5.475967 6.840199 4.901850 2.625393 22 H 4.640696 5.674236 6.299258 3.884878 2.776211 11 12 13 14 15 11 O 0.000000 12 O 2.262723 0.000000 13 O 3.643418 5.121491 0.000000 14 O 3.177962 3.809851 2.265690 0.000000 15 C 2.689791 1.452653 5.966507 4.585234 0.000000 16 H 3.719131 2.002653 6.928790 5.425557 1.094912 17 H 2.868795 2.079531 5.777670 4.192404 1.094184 18 H 2.520785 2.101081 6.098491 5.068401 1.095268 19 C 3.848123 4.775711 2.693261 1.453900 5.200124 20 H 4.438312 4.927842 3.717907 2.002447 5.236817 21 H 4.644455 5.738037 2.506574 2.101811 6.245493 22 H 3.365122 4.640246 2.889342 2.078733 4.838931 16 17 18 19 20 16 H 0.000000 17 H 1.814524 0.000000 18 H 1.816038 1.802253 0.000000 19 C 6.098521 4.554953 5.602766 0.000000 20 H 6.015050 4.458274 5.796037 1.094453 0.000000 21 H 7.159049 5.636057 6.598337 1.095027 1.816695 22 H 5.823171 4.171365 5.062938 1.095428 1.816366 21 22 21 H 0.000000 22 H 1.803663 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 0.532019 -1.197622 -0.581368 2 6 0 -1.033401 -1.029788 -0.697771 3 6 0 -1.112929 -2.336518 0.091549 4 6 0 0.217754 -2.483127 0.184918 5 1 0 1.019816 -1.358427 -1.568173 6 1 0 -1.386874 -1.107250 -1.749323 7 1 0 -1.983369 -2.859352 0.414316 8 1 0 0.897317 -3.185543 0.605951 9 6 0 1.287125 -0.164768 0.212864 10 6 0 -1.692710 0.157553 -0.048309 11 8 0 1.067090 0.313292 1.297124 12 8 0 2.405440 0.171087 -0.521809 13 8 0 -2.540765 0.182010 0.806576 14 8 0 -1.230113 1.301352 -0.664007 15 6 0 3.296317 1.163087 0.054798 16 1 0 4.190079 1.078371 -0.571976 17 1 0 2.827085 2.147707 -0.032284 18 1 0 3.505279 0.923078 1.102816 19 6 0 -1.707576 2.566135 -0.129052 20 1 0 -1.396888 3.283417 -0.895085 21 1 0 -2.795249 2.539828 -0.005118 22 1 0 -1.210006 2.746542 0.830031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115334 0.8207652 0.5648391 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 429.4417579215 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000008 0.000174 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) = -0.207250862021 A.U. after 8 cycles NFock= 7 Conv=0.90D-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 -0.000015412 0.000021399 -0.000041021 2 6 0.000012704 -0.000019593 0.000036844 3 6 -0.000003935 -0.000006534 -0.000014286 4 6 0.000006198 -0.000002808 0.000012386 5 1 0.000003423 -0.000004150 0.000015135 6 1 -0.000001648 0.000004491 -0.000010767 7 1 0.000000186 0.000000459 0.000006355 8 1 -0.000000570 0.000000904 -0.000005158 9 6 0.000000735 -0.000011219 0.000013187 10 6 -0.000005358 0.000031575 -0.000002570 11 8 0.000000118 0.000003300 -0.000005018 12 8 0.000004116 0.000002435 0.000000395 13 8 0.000002193 -0.000004417 -0.000007235 14 8 -0.000009312 -0.000016226 0.000006750 15 6 0.000000269 -0.000000743 -0.000000481 16 1 -0.000000026 0.000000316 -0.000000064 17 1 -0.000000722 0.000000417 0.000000310 18 1 -0.000000352 0.000000572 -0.000000316 19 6 0.000002106 0.000001484 -0.000004479 20 1 0.000003871 0.000000002 -0.000001420 21 1 0.000002837 -0.000001486 0.000004361 22 1 -0.000001423 -0.000000179 -0.000002908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041021 RMS 0.000010414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014554 RMS 0.000003963 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= -3.57D-08 DEPred=-2.14D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.02D-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 0.00824 0.00993 Eigenvalues --- 0.01130 0.01905 0.01946 0.02094 0.03468 Eigenvalues --- 0.03688 0.03936 0.03982 0.04427 0.06461 Eigenvalues --- 0.07125 0.07721 0.09978 0.10275 0.10288 Eigenvalues --- 0.10884 0.10914 0.11448 0.15430 0.15998 Eigenvalues --- 0.16001 0.16002 0.16013 0.16039 0.16107 Eigenvalues --- 0.16384 0.19718 0.23251 0.24770 0.24904 Eigenvalues --- 0.25008 0.25281 0.25813 0.26851 0.27054 Eigenvalues --- 0.30568 0.32206 0.32369 0.33596 0.34207 Eigenvalues --- 0.34245 0.34251 0.34279 0.34325 0.34396 Eigenvalues --- 0.36040 0.37879 0.37958 0.38608 0.38968 Eigenvalues --- 0.49614 0.51578 0.54371 1.02616 1.03047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.26244946D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.66637 -1.70866 -0.29852 0.41022 -0.06941 Iteration 1 RMS(Cart)= 0.00133101 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000179 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 -0.00004 2.10223 R4 2.84576 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 2.74754 R17 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R18 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R19 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R20 2.06822 0.00000 -0.00001 0.00000 -0.00001 2.06821 R21 2.06930 0.00000 0.00000 0.00002 0.00002 2.06932 R22 2.07006 0.00000 -0.00002 0.00000 -0.00001 2.07005 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 0.00001 0.00003 1.99668 A5 1.99910 0.00000 0.00000 -0.00002 -0.00003 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 0.00004 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 1.89092 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 1.79318 0.00000 0.00000 0.00000 0.00000 1.79317 A28 1.89644 0.00000 0.00002 0.00001 0.00002 1.89646 A29 1.92535 0.00000 -0.00001 0.00000 -0.00001 1.92534 A30 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A31 1.95525 0.00000 -0.00001 0.00000 -0.00001 1.95525 A32 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A33 1.79197 0.00000 0.00004 0.00004 0.00008 1.79205 A34 1.92510 0.00001 0.00010 0.00010 0.00020 1.92530 A35 1.89257 0.00000 -0.00024 -0.00007 -0.00032 1.89225 A36 1.95728 0.00000 0.00000 -0.00003 -0.00003 1.95725 A37 1.95619 0.00000 0.00003 -0.00001 0.00002 1.95621 A38 1.93482 0.00000 0.00006 -0.00002 0.00004 1.93487 D1 0.00447 0.00000 -0.00001 0.00000 -0.00001 0.00446 D2 -1.99405 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 0.00635 0.00000 -0.00002 0.00004 0.00002 0.00637 D6 -2.24203 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 2.27450 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 -1.97491 0.00000 0.00001 -0.00002 0.00000 -1.97492 D13 1.16524 0.00000 0.00024 -0.00004 0.00020 1.16544 D14 2.06094 0.00000 0.00002 -0.00002 0.00000 2.06094 D15 -1.08209 0.00000 0.00025 -0.00004 0.00021 -1.08188 D16 0.81311 0.00000 0.00083 0.00012 0.00095 0.81407 D17 -2.36272 0.00000 0.00082 0.00009 0.00090 -2.36181 D18 -0.90070 0.00000 0.00084 0.00014 0.00098 -0.89972 D19 2.20665 0.00000 0.00083 0.00010 0.00093 2.20759 D20 3.09988 0.00000 0.00083 0.00014 0.00097 3.10085 D21 -0.07595 0.00000 0.00082 0.00010 0.00092 -0.07503 D22 -0.00509 0.00000 0.00001 0.00000 0.00001 -0.00508 D23 3.12631 0.00000 0.00024 -0.00003 0.00021 3.12653 D24 1.95601 0.00000 0.00005 0.00000 0.00005 1.95606 D25 -1.19577 0.00000 0.00028 -0.00003 0.00025 -1.19552 D26 -2.10305 -0.00001 0.00009 -0.00006 0.00004 -2.10302 D27 1.02836 -0.00001 0.00032 -0.00008 0.00024 1.02859 D28 -2.09828 0.00000 -0.00043 -0.00026 -0.00069 -2.09897 D29 1.11566 0.00000 -0.00048 -0.00022 -0.00070 1.11496 D30 -0.36064 0.00000 -0.00044 -0.00024 -0.00068 -0.36132 D31 2.85330 0.00000 -0.00049 -0.00020 -0.00069 2.85261 D32 1.91047 0.00000 -0.00038 -0.00030 -0.00068 1.90979 D33 -1.15878 0.00000 -0.00043 -0.00026 -0.00069 -1.15947 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 -3.12477 D37 0.01873 0.00000 -0.00054 0.00005 -0.00049 0.01824 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 -0.00011 0.00008 -0.00003 -3.09206 D41 0.11608 0.00000 -0.00014 0.00011 -0.00003 0.11605 D42 2.91616 0.00000 0.00019 0.00009 0.00028 2.91643 D43 -1.29421 0.00000 0.00019 0.00009 0.00028 -1.29393 D44 0.82898 0.00000 0.00020 0.00009 0.00029 0.82927 D45 -2.93053 0.00000 0.00286 0.00123 0.00409 -2.92644 D46 -0.84178 0.00001 0.00293 0.00127 0.00420 -0.83759 D47 1.27993 0.00001 0.00291 0.00126 0.00417 1.28410 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006097 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-2.522738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976738 0.769382 -0.647420 2 6 0 0.505172 1.299116 -0.772353 3 6 0 -0.003642 2.542212 -0.042517 4 6 0 -1.265002 2.095223 0.057957 5 1 0 -1.475632 0.656408 -1.635290 6 1 0 0.799722 1.476913 -1.829871 7 1 0 0.546561 3.407239 0.247662 8 1 0 -2.187743 2.446887 0.454613 9 6 0 -1.211257 -0.453526 0.199494 10 6 0 1.611248 0.550444 -0.077791 11 8 0 -0.815828 -0.738008 1.301894 12 8 0 -2.061060 -1.277976 -0.508554 13 8 0 2.375994 0.937992 0.768143 14 8 0 1.701974 -0.706710 -0.636883 15 6 0 -2.433098 -2.533404 0.120476 16 1 0 -3.266447 -2.877221 -0.500934 17 1 0 -1.578704 -3.215328 0.073258 18 1 0 -2.737826 -2.362922 1.158595 19 6 0 2.679564 -1.609742 -0.051415 20 1 0 2.724835 -2.422057 -0.783478 21 1 0 3.643729 -1.103486 0.063487 22 1 0 2.299569 -1.949784 0.918081 --------------------------------------------------------------------- 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 2.254178 2.874011 2.231959 0.000000 6 H 2.248243 1.112077 2.230446 2.865185 2.426587 7 H 3.174885 2.342291 1.065457 2.244802 3.898955 8 H 2.344148 3.174053 2.241991 1.064168 2.842642 9 C 1.505910 2.638630 3.239035 2.553242 2.160620 10 C 2.658962 1.505434 2.564421 3.267657 3.459170 11 O 2.469402 3.193340 3.636885 3.126714 3.317649 12 O 2.320930 3.646442 4.363943 3.511853 2.313893 13 O 3.643220 2.450207 2.982173 3.885923 4.548714 14 O 3.058506 2.339664 3.717242 4.139635 3.598901 15 C 3.690400 4.911089 5.629450 4.774154 3.764885 16 H 4.308357 5.633877 6.342420 5.389187 4.120717 17 H 4.093856 5.043591 5.970217 5.319831 4.233214 18 H 4.021747 5.258908 5.742714 4.822413 4.302938 19 C 4.402726 3.702593 4.943521 5.412793 4.990967 20 H 4.889319 4.332916 5.712931 6.085445 5.276974 21 H 5.036044 4.040009 5.158068 5.858960 5.673705 22 H 4.536390 4.078331 5.138633 5.459676 5.250151 6 7 8 9 10 6 H 0.000000 7 H 2.847172 0.000000 8 H 3.883898 2.905430 0.000000 9 C 3.448035 4.242375 3.070994 0.000000 10 C 2.141659 3.066065 4.279285 3.008550 0.000000 11 O 4.162191 4.488940 3.569817 1.205231 3.074790 12 O 4.185614 5.415052 3.849460 1.379570 4.124865 13 O 3.086219 3.116874 4.816924 3.889479 1.204423 14 O 2.646789 4.363711 5.125079 3.041470 1.378858 15 C 5.507960 6.647239 4.997514 2.413511 5.089810 16 H 6.103956 7.388766 5.515686 3.254029 5.976608 17 H 5.594277 6.957411 5.707630 2.788997 4.937575 18 H 6.015771 6.701623 4.892079 2.626039 5.378735 19 C 4.027922 5.459785 6.356334 4.066728 2.410062 20 H 4.472468 6.307838 7.026586 4.509342 3.251743 21 H 4.281547 5.474761 6.838435 4.900187 2.624200 22 H 4.641447 5.676283 6.299324 3.883433 2.777892 11 12 13 14 15 11 O 0.000000 12 O 2.262717 0.000000 13 O 3.644391 5.121319 0.000000 14 O 3.177918 3.808312 2.265710 0.000000 15 C 2.689751 1.452650 5.966358 4.583583 0.000000 16 H 3.719134 2.002648 6.928459 5.423542 1.094911 17 H 2.868561 2.079544 5.776899 4.190503 1.094185 18 H 2.520904 2.101072 6.099150 5.067406 1.095269 19 C 3.848263 4.774155 2.693470 1.453933 5.198271 20 H 4.440843 4.928417 3.717411 2.002536 5.237730 21 H 4.642722 5.736052 2.504262 2.101990 6.243056 22 H 3.364730 4.636991 2.892675 2.078524 4.834762 16 17 18 19 20 16 H 0.000000 17 H 1.814522 0.000000 18 H 1.816034 1.802254 0.000000 19 C 6.096197 4.552614 5.601743 0.000000 20 H 6.015187 4.459117 5.797915 1.094450 0.000000 21 H 7.156482 5.633274 6.596187 1.095039 1.816685 22 H 5.818443 4.166092 5.060027 1.095421 1.816369 21 22 21 H 0.000000 22 H 1.803695 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 0.531334 -1.198098 -0.581303 2 6 0 -1.033981 -1.029326 -0.697867 3 6 0 -1.114379 -2.335983 0.091451 4 6 0 0.216201 -2.483403 0.184980 5 1 0 1.019143 -1.359186 -1.568035 6 1 0 -1.387432 -1.106581 -1.749446 7 1 0 -1.985187 -2.858357 0.413968 8 1 0 0.895285 -3.186131 0.606257 9 6 0 1.286970 -0.165708 0.213021 10 6 0 -1.692607 0.158475 -0.048504 11 8 0 1.067595 0.311854 1.297636 12 8 0 2.404967 0.170370 -0.522064 13 8 0 -2.541178 0.183385 0.805863 14 8 0 -1.228581 1.301980 -0.663586 15 6 0 3.296227 1.162003 0.054573 16 1 0 4.189563 1.077694 -0.572862 17 1 0 2.826947 2.146686 -0.031542 18 1 0 3.505907 0.921306 1.102291 19 6 0 -1.705166 2.567169 -0.128717 20 1 0 -1.397115 3.283778 -0.896439 21 1 0 -2.792456 2.540604 -0.001421 22 1 0 -1.204680 2.748697 0.828627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113842 0.8209659 0.5649000 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 429.4479328399 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000007 0.000276 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) = -0.207250918802 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 -0.000012906 0.000027929 -0.000030312 2 6 0.000016154 -0.000037094 0.000031779 3 6 -0.000002321 0.000005060 -0.000021858 4 6 0.000008960 -0.000011808 0.000019872 5 1 0.000001111 -0.000003177 0.000007530 6 1 -0.000003854 0.000003044 -0.000008979 7 1 0.000000386 -0.000000950 0.000013705 8 1 -0.000003626 0.000004321 -0.000010466 9 6 -0.000005441 -0.000025024 0.000013965 10 6 -0.000016733 0.000055028 0.000005057 11 8 0.000001755 0.000007292 -0.000009274 12 8 0.000009094 0.000009917 0.000003478 13 8 0.000005692 -0.000010183 -0.000009259 14 8 0.000008748 -0.000037071 0.000002587 15 6 -0.000000243 -0.000001677 0.000000891 16 1 -0.000000236 0.000000416 -0.000000812 17 1 -0.000000820 0.000000788 0.000000195 18 1 0.000000432 0.000000790 -0.000001249 19 6 -0.000013178 0.000011618 -0.000008894 20 1 0.000002836 0.000000571 -0.000001237 21 1 0.000003372 -0.000000733 0.000004560 22 1 0.000000817 0.000000943 -0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055028 RMS 0.000013915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024394 RMS 0.000005514 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= -5.68D-08 DEPred=-2.52D-08 R= 2.25D+00 Trust test= 2.25D+00 RLast= 7.81D-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 0.03879 0.03966 0.04602 0.06502 Eigenvalues --- 0.07106 0.07720 0.09480 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 --- 0.16388 0.19564 0.22994 0.24885 0.24962 Eigenvalues --- 0.25008 0.25477 0.26081 0.26990 0.27681 Eigenvalues --- 0.30604 0.31221 0.32378 0.33149 0.34209 Eigenvalues --- 0.34231 0.34254 0.34286 0.34327 0.34355 Eigenvalues --- 0.36022 0.37875 0.37983 0.38703 0.40494 Eigenvalues --- 0.49601 0.53446 0.55190 1.02616 1.03036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.27607606D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.79977 -2.47137 -0.26048 1.16854 -0.23646 Iteration 1 RMS(Cart)= 0.00166218 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000318 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 2.74754 -0.00001 0.00003 -0.00004 -0.00002 2.74752 R17 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R18 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R19 2.06976 0.00000 0.00000 0.00000 0.00000 2.06975 R20 2.06821 0.00000 0.00000 0.00000 -0.00001 2.06821 R21 2.06932 0.00000 0.00003 0.00001 0.00005 2.06937 R22 2.07005 0.00000 -0.00002 0.00000 -0.00002 2.07003 A1 1.49324 0.00000 -0.00001 0.00001 0.00000 1.49324 A2 1.96576 0.00000 0.00012 -0.00003 0.00009 1.96584 A3 2.05238 -0.00001 -0.00011 -0.00001 -0.00013 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 -0.00010 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 1.89092 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 1.79317 0.00000 -0.00001 0.00000 -0.00001 1.79317 A28 1.89646 0.00000 0.00004 -0.00001 0.00003 1.89649 A29 1.92534 0.00000 -0.00002 0.00000 -0.00002 1.92532 A30 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A31 1.95525 0.00000 -0.00001 0.00001 0.00000 1.95525 A32 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A33 1.79205 0.00000 0.00009 0.00003 0.00012 1.79217 A34 1.92530 0.00001 0.00024 0.00005 0.00029 1.92559 A35 1.89225 0.00000 -0.00034 -0.00007 -0.00041 1.89184 A36 1.95725 0.00000 -0.00004 -0.00001 -0.00005 1.95720 A37 1.95621 0.00000 0.00003 0.00001 0.00004 1.95625 A38 1.93487 0.00000 0.00002 -0.00001 0.00001 1.93488 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 0.00011 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 0.00003 0.00027 0.00664 D6 -2.24197 0.00000 0.00023 0.00005 0.00027 -2.24170 D7 -2.01016 0.00000 0.00016 0.00000 0.00016 -2.01001 D8 2.27450 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 -0.00007 -0.00017 1.16527 D14 2.06094 0.00000 -0.00018 -0.00003 -0.00021 2.06072 D15 -1.08188 -0.00001 -0.00012 -0.00010 -0.00022 -1.08210 D16 0.81407 0.00000 0.00090 -0.00018 0.00072 0.81478 D17 -2.36181 0.00000 0.00085 -0.00016 0.00069 -2.36113 D18 -0.89972 0.00000 0.00103 -0.00020 0.00083 -0.89889 D19 2.20759 0.00000 0.00097 -0.00017 0.00080 2.20839 D20 3.10085 0.00000 0.00096 -0.00023 0.00073 3.10158 D21 -0.07503 0.00000 0.00091 -0.00021 0.00070 -0.07433 D22 -0.00508 0.00000 -0.00004 -0.00003 -0.00006 -0.00515 D23 3.12653 0.00000 0.00003 -0.00011 -0.00008 3.12644 D24 1.95606 0.00000 -0.00014 -0.00004 -0.00018 1.95588 D25 -1.19552 -0.00001 -0.00008 -0.00012 -0.00020 -1.19572 D26 -2.10302 -0.00001 -0.00024 -0.00004 -0.00028 -2.10329 D27 1.02859 -0.00001 -0.00018 -0.00012 -0.00030 1.02830 D28 -2.09897 0.00000 -0.00118 -0.00019 -0.00137 -2.10034 D29 1.11496 0.00000 -0.00106 -0.00019 -0.00125 1.11371 D30 -0.36132 0.00000 -0.00107 -0.00018 -0.00124 -0.36256 D31 2.85261 0.00000 -0.00094 -0.00018 -0.00112 2.85149 D32 1.90979 -0.00001 -0.00118 -0.00017 -0.00135 1.90844 D33 -1.15947 0.00000 -0.00106 -0.00017 -0.00123 -1.16069 D34 0.00525 0.00000 0.00004 0.00003 0.00007 0.00531 D35 -3.13493 0.00000 -0.00003 0.00010 0.00007 -3.13486 D36 -3.12477 0.00000 -0.00003 0.00012 0.00009 -3.12468 D37 0.01824 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 2.91643 0.00000 0.00031 0.00007 0.00038 2.91681 D43 -1.29393 0.00000 0.00032 0.00007 0.00039 -1.29354 D44 0.82927 0.00000 0.00033 0.00006 0.00039 0.82966 D45 -2.92644 0.00000 0.00475 0.00089 0.00564 -2.92080 D46 -0.83759 0.00000 0.00487 0.00092 0.00579 -0.83180 D47 1.28410 0.00000 0.00482 0.00089 0.00571 1.28982 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008191 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-8.308585D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976875 0.769635 -0.647390 2 6 0 0.505073 1.299221 -0.772577 3 6 0 -0.003479 2.542339 -0.042596 4 6 0 -1.264891 2.095520 0.058021 5 1 0 -1.475963 0.656544 -1.635111 6 1 0 0.799330 1.477083 -1.830198 7 1 0 0.546867 3.407283 0.247590 8 1 0 -2.187546 2.447300 0.454773 9 6 0 -1.211215 -0.453194 0.199743 10 6 0 1.611374 0.550539 -0.078449 11 8 0 -0.816082 -0.737238 1.302358 12 8 0 -2.060437 -1.278129 -0.508428 13 8 0 2.377180 0.938442 0.766367 14 8 0 1.700936 -0.707135 -0.636555 15 6 0 -2.432272 -2.533534 0.120760 16 1 0 -3.264991 -2.877990 -0.501139 17 1 0 -1.577501 -3.215043 0.074414 18 1 0 -2.737848 -2.362829 1.158591 19 6 0 2.678573 -1.610250 -0.051315 20 1 0 2.727181 -2.420348 -0.785612 21 1 0 3.641682 -1.102911 0.067822 22 1 0 2.296295 -1.953654 0.916084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578702 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 2.426582 7 H 3.174896 2.342309 1.065465 2.244800 3.899098 8 H 2.344152 3.174062 2.241998 1.064168 2.842670 9 C 1.505941 2.638561 3.238915 2.553215 2.160624 10 C 2.659084 1.505403 2.564430 3.267796 3.459203 11 O 2.469420 3.193426 3.636598 3.126391 3.317649 12 O 2.320938 3.646141 4.363949 3.512160 2.313867 13 O 3.643747 2.450162 2.982356 3.886550 4.548986 14 O 3.058044 2.339669 3.717109 4.139256 3.598530 15 C 3.690414 4.910809 5.629405 4.774396 3.764864 16 H 4.308368 5.633485 6.342531 5.389700 4.120612 17 H 4.093826 5.043122 5.969815 5.319782 4.233435 18 H 4.021806 5.258950 5.742847 4.822627 4.302759 19 C 4.402438 3.702613 4.943428 5.412541 4.990685 20 H 4.890310 4.332797 5.712867 6.086167 5.277816 21 H 5.034781 4.039161 5.156281 5.857006 5.673266 22 H 4.535901 4.079368 5.140232 5.460232 5.248968 6 7 8 9 10 6 H 0.000000 7 H 2.847211 0.000000 8 H 3.883792 2.905427 0.000000 9 C 3.448031 4.242219 3.071014 0.000000 10 C 2.141617 3.066017 4.279465 3.008635 0.000000 11 O 4.162412 4.488565 3.569397 1.205227 3.075312 12 O 4.185276 5.415042 3.850030 1.379566 4.124453 13 O 3.085757 3.116785 4.817724 3.890282 1.204426 14 O 2.647354 4.363716 5.124622 3.040477 1.378858 15 C 5.507679 6.647154 4.998016 2.413510 5.089427 16 H 6.103423 7.388878 5.516645 3.254055 5.975988 17 H 5.594007 6.956876 5.707798 2.788850 4.936791 18 H 6.015763 6.701751 4.892395 2.626158 5.379007 19 C 4.028350 5.459775 6.356017 4.065989 2.410116 20 H 4.471883 6.307342 7.027596 4.511274 3.251350 21 H 4.282267 5.472846 6.836200 4.897974 2.622488 22 H 4.642513 5.678646 6.299685 3.881644 2.780143 11 12 13 14 15 11 O 0.000000 12 O 2.262726 0.000000 13 O 3.645835 5.121595 0.000000 14 O 3.177368 3.806623 2.265705 0.000000 15 C 2.689781 1.452646 5.966762 4.581775 0.000000 16 H 3.719218 2.002639 6.928624 5.421382 1.094912 17 H 2.868296 2.079560 5.776654 4.188463 1.094183 18 H 2.521190 2.101050 6.100470 5.066228 1.095267 19 C 3.848012 4.772576 2.693561 1.453925 5.196422 20 H 4.443782 4.929786 3.716532 2.002623 5.239683 21 H 4.639984 5.733840 2.500810 2.102208 6.240384 22 H 3.363892 4.633216 2.897097 2.078209 4.829922 16 17 18 19 20 16 H 0.000000 17 H 1.814522 0.000000 18 H 1.816033 1.802252 0.000000 19 C 6.093888 4.550312 5.600702 0.000000 20 H 6.016352 4.461107 5.800843 1.094447 0.000000 21 H 7.153793 5.630365 6.593600 1.095063 1.816673 22 H 5.812988 4.160025 5.056563 1.095411 1.816380 21 22 21 H 0.000000 22 H 1.803712 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 0.530745 -1.198583 -0.581270 2 6 0 -1.034477 -1.028909 -0.697846 3 6 0 -1.115631 -2.335427 0.091626 4 6 0 0.214866 -2.483665 0.185096 5 1 0 1.018547 -1.359882 -1.567932 6 1 0 -1.387899 -1.106183 -1.749467 7 1 0 -1.986734 -2.857239 0.414282 8 1 0 0.893546 -3.186786 0.606365 9 6 0 1.286818 -0.166546 0.213157 10 6 0 -1.692625 0.159299 -0.048814 11 8 0 1.067922 0.310608 1.298044 12 8 0 2.404551 0.169672 -0.522255 13 8 0 -2.542168 0.184720 0.804575 14 8 0 -1.226853 1.302577 -0.662994 15 6 0 3.296193 1.160946 0.054399 16 1 0 4.189099 1.077032 -0.573700 17 1 0 2.826869 2.145690 -0.030754 18 1 0 3.506583 0.919562 1.101815 19 6 0 -1.702746 2.568083 -0.128281 20 1 0 -1.398461 3.283920 -0.898218 21 1 0 -2.789511 2.540800 0.003477 22 1 0 -1.198516 2.751289 0.826765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113315 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 429.4548029715 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000009 0.000259 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) = -0.207250981569 A.U. after 9 cycles NFock= 8 Conv=0.59D-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 -0.000000117 0.000016866 0.000002488 2 6 0.000003868 -0.000020331 0.000009048 3 6 -0.000006784 0.000006853 -0.000017642 4 6 0.000013667 -0.000016424 0.000011984 5 1 -0.000002052 0.000000102 -0.000002455 6 1 -0.000002661 0.000001798 0.000000365 7 1 0.000000516 -0.000004161 0.000010433 8 1 -0.000002719 0.000004507 -0.000009485 9 6 -0.000008142 -0.000016689 0.000000240 10 6 -0.000018526 0.000037604 0.000001660 11 8 0.000001920 0.000005971 -0.000004043 12 8 0.000007223 0.000011429 0.000003889 13 8 0.000007472 -0.000003321 -0.000000721 14 8 0.000010636 -0.000026718 -0.000002610 15 6 -0.000000515 -0.000002024 0.000001907 16 1 -0.000000039 0.000000139 -0.000000844 17 1 -0.000000124 0.000000005 -0.000000011 18 1 0.000000582 0.000000387 -0.000001133 19 6 -0.000013164 0.000006238 -0.000008724 20 1 0.000002412 -0.000000801 0.000000177 21 1 0.000004755 -0.000000971 0.000003278 22 1 0.000001791 -0.000000460 0.000002199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037604 RMS 0.000009275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023433 RMS 0.000003979 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= -6.28D-08 DEPred=-8.31D-09 R= 7.55D+00 Trust test= 7.55D+00 RLast= 1.06D-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 0.00234 0.00717 0.00993 Eigenvalues --- 0.01129 0.01846 0.01927 0.02138 0.03467 Eigenvalues --- 0.03679 0.03858 0.03982 0.04598 0.06562 Eigenvalues --- 0.07133 0.07720 0.08560 0.10272 0.10283 Eigenvalues --- 0.10873 0.10911 0.11071 0.15410 0.15972 Eigenvalues --- 0.16000 0.16003 0.16014 0.16027 0.16044 Eigenvalues --- 0.16301 0.19471 0.22797 0.24889 0.24980 Eigenvalues --- 0.25008 0.25433 0.25539 0.26954 0.27238 Eigenvalues --- 0.30553 0.30763 0.32376 0.32944 0.34210 Eigenvalues --- 0.34222 0.34257 0.34285 0.34328 0.34338 Eigenvalues --- 0.36090 0.37876 0.37977 0.38753 0.40001 Eigenvalues --- 0.49549 0.52025 0.54590 1.02419 1.02923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.19164781D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.69026 -0.90534 -0.55324 1.04063 -0.27230 Iteration 1 RMS(Cart)= 0.00060502 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 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 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R18 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R19 2.06975 0.00000 0.00000 0.00000 -0.00001 2.06975 R20 2.06821 0.00000 0.00000 0.00000 0.00000 2.06821 R21 2.06937 0.00000 0.00003 0.00001 0.00003 2.06940 R22 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 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 1.79317 0.00000 0.00000 -0.00001 -0.00001 1.79316 A28 1.89649 0.00000 0.00001 0.00000 0.00001 1.89650 A29 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92530 A30 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A31 1.95525 0.00000 0.00000 0.00000 0.00001 1.95525 A32 1.93388 0.00000 0.00000 0.00000 0.00000 1.93389 A33 1.79217 0.00000 0.00006 0.00001 0.00007 1.79224 A34 1.92559 0.00000 0.00013 0.00001 0.00014 1.92573 A35 1.89184 0.00000 -0.00012 -0.00002 -0.00014 1.89170 A36 1.95720 0.00000 -0.00003 0.00000 -0.00004 1.95716 A37 1.95625 0.00000 0.00000 0.00001 0.00001 1.95626 A38 1.93488 0.00000 -0.00003 0.00000 -0.00004 1.93484 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 0.00014 -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 3.13497 D12 -1.97509 0.00000 -0.00012 0.00002 -0.00011 -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 -2.36113 0.00000 -0.00005 0.00013 0.00009 -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 -0.00024 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 0.00027 -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 0.00005 0.00008 -3.09198 D41 0.11615 0.00000 0.00011 0.00006 0.00017 0.11632 D42 2.91681 0.00000 0.00013 0.00003 0.00016 2.91697 D43 -1.29354 0.00000 0.00013 0.00002 0.00016 -1.29339 D44 0.82966 0.00000 0.00013 0.00003 0.00016 0.82982 D45 -2.92080 0.00000 0.00194 0.00019 0.00213 -2.91867 D46 -0.83180 0.00000 0.00200 0.00020 0.00219 -0.82961 D47 1.28982 0.00000 0.00196 0.00019 0.00215 1.29196 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003155 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-7.317375D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976927 0.769691 -0.647404 2 6 0 0.505023 1.299229 -0.772659 3 6 0 -0.003448 2.542319 -0.042570 4 6 0 -1.264874 2.095553 0.058037 5 1 0 -1.476091 0.656571 -1.635077 6 1 0 0.799130 1.477201 -1.830316 7 1 0 0.546961 3.407157 0.247817 8 1 0 -2.187547 2.447427 0.454664 9 6 0 -1.211182 -0.453125 0.199797 10 6 0 1.611482 0.550628 -0.078766 11 8 0 -0.816016 -0.737046 1.302428 12 8 0 -2.060338 -1.278128 -0.508337 13 8 0 2.377797 0.938729 0.765502 14 8 0 1.700621 -0.707308 -0.636428 15 6 0 -2.432089 -2.533548 0.120876 16 1 0 -3.264679 -2.878144 -0.501121 17 1 0 -1.577228 -3.214954 0.074690 18 1 0 -2.737827 -2.362808 1.158650 19 6 0 2.678279 -1.610399 -0.051229 20 1 0 2.728173 -2.419715 -0.786303 21 1 0 3.640999 -1.102661 0.069492 22 1 0 2.295170 -1.955019 0.915410 --------------------------------------------------------------------- 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 3.174883 2.342326 1.065467 2.244787 3.899199 8 H 2.344132 3.174053 2.241993 1.064168 2.842596 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 2.320922 3.646055 4.363892 3.512160 2.313860 13 O 3.644044 2.450140 2.982418 3.886876 4.549159 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 H 4.308353 5.633368 6.342501 5.389763 4.120572 17 H 4.093797 5.042977 5.969651 5.319711 4.233467 18 H 4.021834 5.258950 5.742825 4.822647 4.302736 19 C 4.402361 3.702626 4.943360 5.412437 4.990644 20 H 4.890743 4.332797 5.712852 6.086458 5.278237 21 H 5.034370 4.038891 5.155622 5.856304 5.673188 22 H 4.535752 4.079747 5.140761 5.460415 5.248600 6 7 8 9 10 6 H 0.000000 7 H 2.847271 0.000000 8 H 3.883646 2.905409 0.000000 9 C 3.448024 4.242069 3.071066 0.000000 10 C 2.141583 3.065880 4.279604 3.008745 0.000000 11 O 4.162412 4.488244 3.569407 1.205223 3.075476 12 O 4.185215 5.414949 3.850105 1.379547 4.124456 13 O 3.085517 3.116585 4.818212 3.890765 1.204430 14 O 2.647666 4.363674 5.124518 3.040144 1.378890 15 C 5.507634 6.647016 4.998132 2.413504 5.089446 16 H 6.103305 7.388811 5.516833 3.254052 5.975936 17 H 5.593965 6.956616 5.707839 2.788789 4.936702 18 H 6.015784 6.701638 4.892522 2.626202 5.379200 19 C 4.028601 5.459654 6.355954 4.065736 2.410157 20 H 4.471815 6.307102 7.028042 4.512027 3.251238 21 H 4.282660 5.472050 6.835454 4.897197 2.621886 22 H 4.642982 5.679335 6.299887 3.881017 2.781022 11 12 13 14 15 11 O 0.000000 12 O 2.262736 0.000000 13 O 3.646499 5.121930 0.000000 14 O 3.177029 3.806186 2.265704 0.000000 15 C 2.689828 1.452648 5.967181 4.581260 0.000000 16 H 3.719279 2.002634 6.928954 5.420797 1.094913 17 H 2.868242 2.079570 5.776896 4.187872 1.094182 18 H 2.521335 2.101040 6.101174 5.065847 1.095264 19 C 3.847757 4.772195 2.693584 1.453908 5.195930 20 H 4.444710 4.930550 3.716182 2.002664 5.240633 21 H 4.638836 5.733229 2.499476 2.102307 6.239589 22 H 3.363439 4.632028 2.898806 2.078094 4.828350 16 17 18 19 20 16 H 0.000000 17 H 1.814523 0.000000 18 H 1.816035 1.802252 0.000000 19 C 6.093303 4.549703 5.600369 0.000000 20 H 6.017123 4.462084 5.802002 1.094447 0.000000 21 H 7.153065 5.629538 6.592697 1.095080 1.816664 22 H 5.811252 4.158090 5.055346 1.095411 1.816386 21 22 21 H 0.000000 22 H 1.803704 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 -1.115851 -2.335262 0.091797 4 6 0 0.214624 -2.483695 0.185181 5 1 0 1.018454 -1.360077 -1.567890 6 1 0 -1.387952 -1.106243 -1.749430 7 1 0 -1.986999 -2.856845 0.414707 8 1 0 0.893228 -3.186982 0.606297 9 6 0 1.286797 -0.166715 0.213189 10 6 0 -1.692706 0.159445 -0.048978 11 8 0 1.067935 0.310381 1.298105 12 8 0 2.404493 0.169466 -0.522261 13 8 0 -2.542745 0.184990 0.803918 14 8 0 -1.226348 1.302736 -0.662764 15 6 0 3.296209 1.160702 0.054351 16 1 0 4.189012 1.076862 -0.573906 17 1 0 2.826860 2.145449 -0.030623 18 1 0 3.506765 0.919204 1.101703 19 6 0 -1.702103 2.568285 -0.128077 20 1 0 -1.399294 3.283908 -0.898795 21 1 0 -2.788673 2.540662 0.005349 22 1 0 -1.196523 2.752141 0.826130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113675 0.8211694 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 429.4563862903 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.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) = -0.207250996779 A.U. after 8 cycles NFock= 7 Conv=0.84D-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 0.000002911 0.000000038 0.000005909 2 6 0.000001445 -0.000003961 -0.000002914 3 6 -0.000000191 0.000008640 -0.000004486 4 6 -0.000000478 -0.000005110 0.000005494 5 1 -0.000001289 0.000000086 -0.000003601 6 1 -0.000000305 -0.000000058 0.000001189 7 1 0.000001209 -0.000002020 0.000003390 8 1 -0.000001405 0.000002420 -0.000002981 9 6 -0.000003641 -0.000003840 -0.000004191 10 6 -0.000003033 0.000003549 -0.000000287 11 8 0.000001463 0.000001010 0.000001656 12 8 0.000001889 0.000003217 0.000001168 13 8 0.000000891 -0.000000461 -0.000000214 14 8 0.000003163 -0.000003904 0.000000151 15 6 -0.000000710 -0.000001463 0.000000992 16 1 0.000000037 -0.000000178 -0.000000279 17 1 0.000000078 0.000000053 -0.000000148 18 1 0.000000130 0.000000084 -0.000000220 19 6 -0.000004408 0.000002048 -0.000002696 20 1 0.000000443 0.000000220 0.000000277 21 1 0.000001316 -0.000000152 0.000000629 22 1 0.000000486 -0.000000217 0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008640 RMS 0.000002537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003767 RMS 0.000000984 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=-7.32D-09 R= 2.08D+00 Trust test= 2.08D+00 RLast= 4.21D-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 0.01493 0.01916 0.02029 0.03422 Eigenvalues --- 0.03704 0.03865 0.03994 0.04471 0.06470 Eigenvalues --- 0.07154 0.07724 0.08648 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 --- 0.16199 0.19509 0.22716 0.24049 0.24886 Eigenvalues --- 0.25009 0.25089 0.25573 0.26685 0.27088 Eigenvalues --- 0.30794 0.31194 0.32360 0.32752 0.34205 Eigenvalues --- 0.34214 0.34243 0.34268 0.34302 0.34336 Eigenvalues --- 0.35922 0.37877 0.37977 0.38743 0.39262 Eigenvalues --- 0.48874 0.49654 0.54570 1.02407 1.02835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.51979251D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25904 -0.27117 -0.18983 0.34798 -0.14602 Iteration 1 RMS(Cart)= 0.00004753 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 2.06908 0.00000 0.00000 0.00000 0.00000 2.06909 R18 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R19 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R20 2.06821 0.00000 0.00000 0.00000 0.00000 2.06820 R21 2.06940 0.00000 0.00000 0.00000 0.00001 2.06941 R22 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 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 1.79316 0.00000 0.00000 0.00000 0.00000 1.79316 A28 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A29 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A30 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A31 1.95525 0.00000 0.00000 0.00000 0.00000 1.95526 A32 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A33 1.79224 0.00000 0.00000 0.00000 0.00001 1.79225 A34 1.92573 0.00000 0.00000 0.00001 0.00001 1.92574 A35 1.89170 0.00000 0.00001 0.00000 0.00001 1.89171 A36 1.95716 0.00000 0.00000 -0.00001 -0.00001 1.95715 A37 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A38 1.93484 0.00000 -0.00001 0.00000 -0.00001 1.93482 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 3.13497 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 0.00004 -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 -0.00006 -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 -0.00009 0.00003 -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 -2.10107 D29 1.11314 0.00000 -0.00002 -0.00003 -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 0.00003 0.00000 0.00004 -3.09194 D41 0.11632 0.00000 0.00005 0.00000 0.00005 0.11637 D42 2.91697 0.00000 0.00000 0.00001 0.00001 2.91698 D43 -1.29339 0.00000 0.00000 0.00001 0.00001 -1.29337 D44 0.82982 0.00000 0.00000 0.00001 0.00001 0.82983 D45 -2.91867 0.00000 -0.00004 0.00001 -0.00003 -2.91870 D46 -0.82961 0.00000 -0.00004 0.00001 -0.00003 -0.82963 D47 1.29196 0.00000 -0.00005 0.00001 -0.00003 1.29193 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-6.643733D-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(3,7) 1.0655 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0642 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2052 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3795 -DE/DX = 0.0 ! ! R13 R(10,13) 1.2044 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3789 -DE/DX = 0.0 ! ! R15 R(12,15) 1.4526 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4539 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0949 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0942 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0953 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0944 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0951 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0954 -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) 110.311 -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(2,3,7) 128.199 -DE/DX = 0.0 ! ! A15 A(4,3,7) 137.3389 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.42 -DE/DX = 0.0 ! ! A17 A(1,4,8) 128.4539 -DE/DX = 0.0 ! ! A18 A(3,4,8) 137.126 -DE/DX = 0.0 ! ! A19 A(1,9,11) 130.9168 -DE/DX = 0.0 ! ! A20 A(1,9,12) 107.0116 -DE/DX = 0.0 ! ! A21 A(11,9,12) 122.0429 -DE/DX = 0.0 ! ! A22 A(2,10,13) 129.0882 -DE/DX = 0.0 ! ! A23 A(2,10,14) 108.3464 -DE/DX = 0.0 ! ! A24 A(13,10,14) 122.4337 -DE/DX = 0.0 ! ! A25 A(9,12,15) 116.873 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.5737 -DE/DX = 0.0 ! ! A27 A(12,15,16) 102.7403 -DE/DX = 0.0 ! ! A28 A(12,15,17) 108.6617 -DE/DX = 0.0 ! ! A29 A(12,15,18) 110.3117 -DE/DX = 0.0 ! ! A30 A(16,15,17) 111.9701 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0278 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.8036 -DE/DX = 0.0 ! ! A33 A(14,19,20) 102.688 -DE/DX = 0.0 ! ! A34 A(14,19,21) 110.3365 -DE/DX = 0.0 ! ! A35 A(14,19,22) 108.3863 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.137 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.0853 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.8581 -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(2,1,4,8) 179.6208 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -113.1703 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) 66.7482 -DE/DX = 0.0 ! ! D14 D(9,1,4,3) 118.0639 -DE/DX = 0.0 ! ! D15 D(9,1,4,8) -62.0176 -DE/DX = 0.0 ! ! D16 D(2,1,9,11) 46.6894 -DE/DX = 0.0 ! ! D17 D(2,1,9,12) -135.2776 -DE/DX = 0.0 ! ! D18 D(4,1,9,11) -51.4945 -DE/DX = 0.0 ! ! D19 D(4,1,9,12) 126.5386 -DE/DX = 0.0 ! ! D20 D(5,1,9,11) 177.7139 -DE/DX = 0.0 ! ! D21 D(5,1,9,12) -4.253 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -0.2978 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) 179.1185 -DE/DX = 0.0 ! ! D24 D(6,2,3,4) 112.0563 -DE/DX = 0.0 ! ! D25 D(6,2,3,7) -68.5275 -DE/DX = 0.0 ! ! D26 D(10,2,3,4) -120.5225 -DE/DX = 0.0 ! ! D27 D(10,2,3,7) 58.8938 -DE/DX = 0.0 ! ! D28 D(1,2,10,13) -120.3791 -DE/DX = 0.0 ! ! D29 D(1,2,10,14) 63.778 -DE/DX = 0.0 ! ! D30 D(3,2,10,13) -20.8073 -DE/DX = 0.0 ! ! D31 D(3,2,10,14) 163.3498 -DE/DX = 0.0 ! ! D32 D(6,2,10,13) 109.305 -DE/DX = 0.0 ! ! D33 D(6,2,10,14) -66.5379 -DE/DX = 0.0 ! ! D34 D(2,3,4,1) 0.3075 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) -179.5988 -DE/DX = 0.0 ! ! D36 D(7,3,4,1) -179.0156 -DE/DX = 0.0 ! ! D37 D(7,3,4,8) 1.0782 -DE/DX = 0.0 ! ! D38 D(1,9,12,15) -179.9538 -DE/DX = 0.0 ! ! D39 D(11,9,12,15) -1.7072 -DE/DX = 0.0 ! ! D40 D(2,10,14,19) -177.1576 -DE/DX = 0.0 ! ! D41 D(13,10,14,19) 6.6649 -DE/DX = 0.0 ! ! D42 D(9,12,15,16) 167.1298 -DE/DX = 0.0 ! ! D43 D(9,12,15,17) -74.1055 -DE/DX = 0.0 ! ! D44 D(9,12,15,18) 47.5452 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -167.2275 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) -47.5329 -DE/DX = 0.0 ! ! D47 D(10,14,19,22) 74.0241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976927 0.769691 -0.647404 2 6 0 0.505023 1.299229 -0.772659 3 6 0 -0.003448 2.542319 -0.042570 4 6 0 -1.264874 2.095553 0.058037 5 1 0 -1.476091 0.656571 -1.635077 6 1 0 0.799130 1.477201 -1.830316 7 1 0 0.546961 3.407157 0.247817 8 1 0 -2.187547 2.447427 0.454664 9 6 0 -1.211182 -0.453125 0.199797 10 6 0 1.611482 0.550628 -0.078766 11 8 0 -0.816016 -0.737046 1.302428 12 8 0 -2.060338 -1.278128 -0.508337 13 8 0 2.377797 0.938729 0.765502 14 8 0 1.700621 -0.707308 -0.636428 15 6 0 -2.432089 -2.533548 0.120876 16 1 0 -3.264679 -2.878144 -0.501121 17 1 0 -1.577228 -3.214954 0.074690 18 1 0 -2.737827 -2.362808 1.158650 19 6 0 2.678279 -1.610399 -0.051229 20 1 0 2.728173 -2.419715 -0.786303 21 1 0 3.640999 -1.102661 0.069492 22 1 0 2.295170 -1.955019 0.915410 --------------------------------------------------------------------- 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 3.174883 2.342326 1.065467 2.244787 3.899199 8 H 2.344132 3.174053 2.241993 1.064168 2.842596 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 2.320922 3.646055 4.363892 3.512160 2.313860 13 O 3.644044 2.450140 2.982418 3.886876 4.549159 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 H 4.308353 5.633368 6.342501 5.389763 4.120572 17 H 4.093797 5.042977 5.969651 5.319711 4.233467 18 H 4.021834 5.258950 5.742825 4.822647 4.302736 19 C 4.402361 3.702626 4.943360 5.412437 4.990644 20 H 4.890743 4.332797 5.712852 6.086458 5.278237 21 H 5.034370 4.038891 5.155622 5.856304 5.673188 22 H 4.535752 4.079747 5.140761 5.460415 5.248600 6 7 8 9 10 6 H 0.000000 7 H 2.847271 0.000000 8 H 3.883646 2.905409 0.000000 9 C 3.448024 4.242069 3.071066 0.000000 10 C 2.141583 3.065880 4.279604 3.008745 0.000000 11 O 4.162412 4.488244 3.569407 1.205223 3.075476 12 O 4.185215 5.414949 3.850105 1.379547 4.124456 13 O 3.085517 3.116585 4.818212 3.890765 1.204430 14 O 2.647666 4.363674 5.124518 3.040144 1.378890 15 C 5.507634 6.647016 4.998132 2.413504 5.089446 16 H 6.103305 7.388811 5.516833 3.254052 5.975936 17 H 5.593965 6.956616 5.707839 2.788789 4.936702 18 H 6.015784 6.701638 4.892522 2.626202 5.379200 19 C 4.028601 5.459654 6.355954 4.065736 2.410157 20 H 4.471815 6.307102 7.028042 4.512027 3.251238 21 H 4.282660 5.472050 6.835454 4.897197 2.621886 22 H 4.642982 5.679335 6.299887 3.881017 2.781022 11 12 13 14 15 11 O 0.000000 12 O 2.262736 0.000000 13 O 3.646499 5.121930 0.000000 14 O 3.177029 3.806186 2.265704 0.000000 15 C 2.689828 1.452648 5.967181 4.581260 0.000000 16 H 3.719279 2.002634 6.928954 5.420797 1.094913 17 H 2.868242 2.079570 5.776896 4.187872 1.094182 18 H 2.521335 2.101040 6.101174 5.065847 1.095264 19 C 3.847757 4.772195 2.693584 1.453908 5.195930 20 H 4.444710 4.930550 3.716182 2.002664 5.240633 21 H 4.638836 5.733229 2.499476 2.102307 6.239589 22 H 3.363439 4.632028 2.898806 2.078094 4.828350 16 17 18 19 20 16 H 0.000000 17 H 1.814523 0.000000 18 H 1.816035 1.802252 0.000000 19 C 6.093303 4.549703 5.600369 0.000000 20 H 6.017123 4.462084 5.802002 1.094447 0.000000 21 H 7.153065 5.629538 6.592697 1.095080 1.816664 22 H 5.811252 4.158090 5.055346 1.095411 1.816386 21 22 21 H 0.000000 22 H 1.803704 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 -1.115851 -2.335262 0.091797 4 6 0 0.214624 -2.483695 0.185181 5 1 0 1.018454 -1.360077 -1.567890 6 1 0 -1.387952 -1.106243 -1.749430 7 1 0 -1.986999 -2.856845 0.414707 8 1 0 0.893228 -3.186982 0.606297 9 6 0 1.286797 -0.166715 0.213189 10 6 0 -1.692706 0.159445 -0.048978 11 8 0 1.067935 0.310381 1.298105 12 8 0 2.404493 0.169466 -0.522261 13 8 0 -2.542745 0.184990 0.803918 14 8 0 -1.226348 1.302736 -0.662764 15 6 0 3.296209 1.160702 0.054351 16 1 0 4.189012 1.076862 -0.573906 17 1 0 2.826860 2.145449 -0.030623 18 1 0 3.506765 0.919204 1.101703 19 6 0 -1.702103 2.568285 -0.128077 20 1 0 -1.399294 3.283908 -0.898795 21 1 0 -2.788673 2.540662 0.005349 22 1 0 -1.196523 2.752141 0.826130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113675 0.8211694 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 0.03053 0.01401 0.09777 0.00672 -0.01668 20 8 H 1S 0.03100 -0.00238 0.09956 0.00964 -0.00845 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 0.17494 -0.14078 -0.14111 0.75659 0.06238 34 1PX -0.07128 0.04192 -0.01711 -0.05409 -0.00575 35 1PY 0.01240 -0.01454 -0.04715 0.05327 0.00393 36 1PZ 0.10354 -0.07436 -0.05725 0.14751 0.00920 37 13 O 1S 0.29888 0.57199 -0.19573 0.03481 -0.31079 38 1PX 0.11983 0.20264 -0.03486 0.00679 -0.04659 39 1PY -0.00186 0.00541 -0.02441 -0.00665 0.06349 40 1PZ -0.11752 -0.20839 0.04287 -0.00745 0.04004 41 14 O 1S 0.12668 0.18405 -0.03200 -0.06536 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 H 1S 0.01478 -0.01394 -0.02773 0.08232 0.00623 50 17 H 1S 0.02967 -0.02372 -0.03259 0.08627 0.00661 51 18 H 1S 0.03698 -0.02882 -0.03549 0.08646 0.00587 52 19 C 1S 0.04100 0.07798 -0.04879 -0.02260 0.25097 53 1PX 0.00046 -0.00165 -0.00166 -0.00451 0.04683 54 1PY -0.03591 -0.05982 0.01966 0.01391 -0.16178 55 1PZ 0.00142 0.00065 0.00347 0.00433 -0.05101 56 20 H 1S 0.00870 0.01830 -0.01668 -0.00783 0.08637 57 21 H 1S 0.02220 0.04218 -0.02217 -0.00798 0.09128 58 22 H 1S 0.01882 0.03257 -0.01903 -0.00855 0.09071 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 0.19146 0.04230 -0.14109 19 7 H 1S 0.06745 0.07103 0.03509 -0.17373 0.13706 20 8 H 1S -0.01461 0.09846 -0.16319 -0.07759 0.15390 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 -0.04592 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 -0.01467 -0.01668 0.10870 -0.26881 -0.18722 34 1PX 0.31539 0.12394 -0.03549 0.05952 -0.17969 35 1PY 0.23773 0.08320 -0.01512 0.05879 -0.06259 36 1PZ 0.01679 0.00872 -0.01237 0.01502 0.12687 37 13 O 1S -0.10303 0.14022 -0.15368 -0.00302 -0.24814 38 1PX 0.01786 -0.04804 0.02993 0.00928 0.12244 39 1PY -0.02374 0.02494 -0.06722 -0.00391 0.02056 40 1PZ -0.02459 0.05604 -0.04031 -0.00113 -0.11978 41 14 O 1S 0.01762 -0.02199 -0.24816 -0.11170 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 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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 H 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 C 4.174351 0.000000 0.000000 0.000000 20 H 0.000000 0.845133 0.000000 0.000000 21 H 0.000000 0.000000 0.848275 0.000000 22 H 0.000000 0.000000 0.000000 0.847137 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 0.173463 8 H 0.170627 9 C 0.622325 10 C 0.623630 11 O -0.489922 12 O -0.436953 13 O -0.482556 14 O -0.442087 15 C -0.176953 16 H 0.156474 17 H 0.146613 18 H 0.152163 19 C -0.174351 20 H 0.154867 21 H 0.151725 22 H 0.152863 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 -0.436953 13 O -0.482556 14 O -0.442087 15 C 0.278297 19 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= 4.294563862903D+02 E-N=-7.742151628264D+02 KE=-3.970556360062D+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 -0.447939 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 -0.420592 -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 -0.172322 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 -0.221586 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=-3.970556360062D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H10O4|SJP115|22-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.9769268614,0.7696906723,-0.647 4042527|C,0.5050231448,1.2992293522,-0.7726586602|C,-0.0034483618,2.54 23194248,-0.042570026|C,-1.2648738232,2.0955529023,0.0580367188|H,-1.4 760910295,0.6565711418,-1.6350768869|H,0.7991297606,1.4772012313,-1.83 03156045|H,0.5469607395,3.4071573762,0.2478166045|H,-2.18754724,2.4474 267489,0.4546637304|C,-1.2111818418,-0.4531247175,0.1997968263|C,1.611 4815982,0.550628367,-0.0787662719|O,-0.8160163223,-0.737046123,1.30242 82695|O,-2.0603376522,-1.2781280855,-0.5083366248|O,2.3777974419,0.938 7288754,0.7655024818|O,1.7006206932,-0.707308141,-0.636428378|C,-2.432 0887833,-2.5335475356,0.1208758403|H,-3.2646792379,-2.8781440882,-0.50 11208475|H,-1.5772277177,-3.2149540077,0.0746903505|H,-2.7378266852,-2 .362808475,1.1586502044|C,2.6782794528,-1.610399275,-0.0512290092|H,2. 7281729974,-2.4197149079,-0.7863027088|H,3.6409992316,-1.1026609191,0. 0694915194|H,2.2951704963,-1.9550188165,0.9154097244||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.207251|RMSD=8.428e-009|RMSF=2.537e-006|Dipole =-0.6162678,-0.3768601,-1.0026231|PG=C01 [X(C8H10O4)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:23:53 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9769268614,0.7696906723,-0.6474042527 C,0,0.5050231448,1.2992293522,-0.7726586602 C,0,-0.0034483618,2.5423194248,-0.042570026 C,0,-1.2648738232,2.0955529023,0.0580367188 H,0,-1.4760910295,0.6565711418,-1.6350768869 H,0,0.7991297606,1.4772012313,-1.8303156045 H,0,0.5469607395,3.4071573762,0.2478166045 H,0,-2.18754724,2.4474267489,0.4546637304 C,0,-1.2111818418,-0.4531247175,0.1997968263 C,0,1.6114815982,0.550628367,-0.0787662719 O,0,-0.8160163223,-0.737046123,1.3024282695 O,0,-2.0603376522,-1.2781280855,-0.5083366248 O,0,2.3777974419,0.9387288754,0.7655024818 O,0,1.7006206932,-0.707308141,-0.636428378 C,0,-2.4320887833,-2.5335475356,0.1208758403 H,0,-3.2646792379,-2.8781440882,-0.5011208475 H,0,-1.5772277177,-3.2149540077,0.0746903505 H,0,-2.7378266852,-2.362808475,1.1586502044 C,0,2.6782794528,-1.610399275,-0.0512290092 H,0,2.7281729974,-2.4197149079,-0.7863027088 H,0,3.6409992316,-1.1026609191,0.0694915194 H,0,2.2951704963,-1.9550188165,0.9154097244 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(3,7) 1.0655 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0642 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.2052 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3795 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.2044 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3789 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.4526 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4539 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0942 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0953 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0951 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0954 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) 110.311 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(2,3,7) 128.199 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 137.3389 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.42 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 128.4539 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 137.126 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 130.9168 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 107.0116 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 122.0429 calculate D2E/DX2 analytically ! ! A22 A(2,10,13) 129.0882 calculate D2E/DX2 analytically ! ! A23 A(2,10,14) 108.3464 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 122.4337 calculate D2E/DX2 analytically ! ! A25 A(9,12,15) 116.873 calculate D2E/DX2 analytically ! ! A26 A(10,14,19) 116.5737 calculate D2E/DX2 analytically ! ! A27 A(12,15,16) 102.7403 calculate D2E/DX2 analytically ! ! A28 A(12,15,17) 108.6617 calculate D2E/DX2 analytically ! ! A29 A(12,15,18) 110.3117 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 111.9701 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.0278 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 110.8036 calculate D2E/DX2 analytically ! ! A33 A(14,19,20) 102.688 calculate D2E/DX2 analytically ! ! A34 A(14,19,21) 110.3365 calculate D2E/DX2 analytically ! ! A35 A(14,19,22) 108.3863 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.137 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 112.0853 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.8581 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(2,1,4,8) 179.6208 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -113.1703 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) 66.7482 calculate D2E/DX2 analytically ! ! D14 D(9,1,4,3) 118.0639 calculate D2E/DX2 analytically ! ! D15 D(9,1,4,8) -62.0176 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,11) 46.6894 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,12) -135.2776 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,11) -51.4945 calculate D2E/DX2 analytically ! ! D19 D(4,1,9,12) 126.5386 calculate D2E/DX2 analytically ! ! D20 D(5,1,9,11) 177.7139 calculate D2E/DX2 analytically ! ! D21 D(5,1,9,12) -4.253 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -0.2978 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) 179.1185 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,4) 112.0563 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,7) -68.5275 calculate D2E/DX2 analytically ! ! D26 D(10,2,3,4) -120.5225 calculate D2E/DX2 analytically ! ! D27 D(10,2,3,7) 58.8938 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,13) -120.3791 calculate D2E/DX2 analytically ! ! D29 D(1,2,10,14) 63.778 calculate D2E/DX2 analytically ! ! D30 D(3,2,10,13) -20.8073 calculate D2E/DX2 analytically ! ! D31 D(3,2,10,14) 163.3498 calculate D2E/DX2 analytically ! ! D32 D(6,2,10,13) 109.305 calculate D2E/DX2 analytically ! ! D33 D(6,2,10,14) -66.5379 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,1) 0.3075 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) -179.5988 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,1) -179.0156 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,8) 1.0782 calculate D2E/DX2 analytically ! ! D38 D(1,9,12,15) -179.9538 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,15) -1.7072 calculate D2E/DX2 analytically ! ! D40 D(2,10,14,19) -177.1576 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,19) 6.6649 calculate D2E/DX2 analytically ! ! D42 D(9,12,15,16) 167.1298 calculate D2E/DX2 analytically ! ! D43 D(9,12,15,17) -74.1055 calculate D2E/DX2 analytically ! ! D44 D(9,12,15,18) 47.5452 calculate D2E/DX2 analytically ! ! D45 D(10,14,19,20) -167.2275 calculate D2E/DX2 analytically ! ! D46 D(10,14,19,21) -47.5329 calculate D2E/DX2 analytically ! ! D47 D(10,14,19,22) 74.0241 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 -0.976927 0.769691 -0.647404 2 6 0 0.505023 1.299229 -0.772659 3 6 0 -0.003448 2.542319 -0.042570 4 6 0 -1.264874 2.095553 0.058037 5 1 0 -1.476091 0.656571 -1.635077 6 1 0 0.799130 1.477201 -1.830316 7 1 0 0.546961 3.407157 0.247817 8 1 0 -2.187547 2.447427 0.454664 9 6 0 -1.211182 -0.453125 0.199797 10 6 0 1.611482 0.550628 -0.078766 11 8 0 -0.816016 -0.737046 1.302428 12 8 0 -2.060338 -1.278128 -0.508337 13 8 0 2.377797 0.938729 0.765502 14 8 0 1.700621 -0.707308 -0.636428 15 6 0 -2.432089 -2.533548 0.120876 16 1 0 -3.264679 -2.878144 -0.501121 17 1 0 -1.577228 -3.214954 0.074690 18 1 0 -2.737827 -2.362808 1.158650 19 6 0 2.678279 -1.610399 -0.051229 20 1 0 2.728173 -2.419715 -0.786303 21 1 0 3.640999 -1.102661 0.069492 22 1 0 2.295170 -1.955019 0.915410 --------------------------------------------------------------------- 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 3.174883 2.342326 1.065467 2.244787 3.899199 8 H 2.344132 3.174053 2.241993 1.064168 2.842596 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 2.320922 3.646055 4.363892 3.512160 2.313860 13 O 3.644044 2.450140 2.982418 3.886876 4.549159 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 H 4.308353 5.633368 6.342501 5.389763 4.120572 17 H 4.093797 5.042977 5.969651 5.319711 4.233467 18 H 4.021834 5.258950 5.742825 4.822647 4.302736 19 C 4.402361 3.702626 4.943360 5.412437 4.990644 20 H 4.890743 4.332797 5.712852 6.086458 5.278237 21 H 5.034370 4.038891 5.155622 5.856304 5.673188 22 H 4.535752 4.079747 5.140761 5.460415 5.248600 6 7 8 9 10 6 H 0.000000 7 H 2.847271 0.000000 8 H 3.883646 2.905409 0.000000 9 C 3.448024 4.242069 3.071066 0.000000 10 C 2.141583 3.065880 4.279604 3.008745 0.000000 11 O 4.162412 4.488244 3.569407 1.205223 3.075476 12 O 4.185215 5.414949 3.850105 1.379547 4.124456 13 O 3.085517 3.116585 4.818212 3.890765 1.204430 14 O 2.647666 4.363674 5.124518 3.040144 1.378890 15 C 5.507634 6.647016 4.998132 2.413504 5.089446 16 H 6.103305 7.388811 5.516833 3.254052 5.975936 17 H 5.593965 6.956616 5.707839 2.788789 4.936702 18 H 6.015784 6.701638 4.892522 2.626202 5.379200 19 C 4.028601 5.459654 6.355954 4.065736 2.410157 20 H 4.471815 6.307102 7.028042 4.512027 3.251238 21 H 4.282660 5.472050 6.835454 4.897197 2.621886 22 H 4.642982 5.679335 6.299887 3.881017 2.781022 11 12 13 14 15 11 O 0.000000 12 O 2.262736 0.000000 13 O 3.646499 5.121930 0.000000 14 O 3.177029 3.806186 2.265704 0.000000 15 C 2.689828 1.452648 5.967181 4.581260 0.000000 16 H 3.719279 2.002634 6.928954 5.420797 1.094913 17 H 2.868242 2.079570 5.776896 4.187872 1.094182 18 H 2.521335 2.101040 6.101174 5.065847 1.095264 19 C 3.847757 4.772195 2.693584 1.453908 5.195930 20 H 4.444710 4.930550 3.716182 2.002664 5.240633 21 H 4.638836 5.733229 2.499476 2.102307 6.239589 22 H 3.363439 4.632028 2.898806 2.078094 4.828350 16 17 18 19 20 16 H 0.000000 17 H 1.814523 0.000000 18 H 1.816035 1.802252 0.000000 19 C 6.093303 4.549703 5.600369 0.000000 20 H 6.017123 4.462084 5.802002 1.094447 0.000000 21 H 7.153065 5.629538 6.592697 1.095080 1.816664 22 H 5.811252 4.158090 5.055346 1.095411 1.816386 21 22 21 H 0.000000 22 H 1.803704 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 -1.115851 -2.335262 0.091797 4 6 0 0.214624 -2.483695 0.185181 5 1 0 1.018454 -1.360077 -1.567890 6 1 0 -1.387952 -1.106243 -1.749430 7 1 0 -1.986999 -2.856845 0.414707 8 1 0 0.893228 -3.186982 0.606297 9 6 0 1.286797 -0.166715 0.213189 10 6 0 -1.692706 0.159445 -0.048978 11 8 0 1.067935 0.310381 1.298105 12 8 0 2.404493 0.169466 -0.522261 13 8 0 -2.542745 0.184990 0.803918 14 8 0 -1.226348 1.302736 -0.662764 15 6 0 3.296209 1.160702 0.054351 16 1 0 4.189012 1.076862 -0.573906 17 1 0 2.826860 2.145449 -0.030623 18 1 0 3.506765 0.919204 1.101703 19 6 0 -1.702103 2.568285 -0.128077 20 1 0 -1.399294 3.283908 -0.898795 21 1 0 -2.788673 2.540662 0.005349 22 1 0 -1.196523 2.752141 0.826130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113675 0.8211694 0.5649351 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.002779379419 -2.265232271695 -1.098398235087 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 -1.955007945290 -1.944203251978 -1.318654180827 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 -2.108651927070 -4.413005524113 0.173470519596 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 0.405581143724 -4.693503513554 0.349940434332 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 1.924599660666 -2.570173867428 -2.962882405669 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 -2.622849763618 -2.090495655677 -3.305943236256 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.754883354804 -5.398655208240 0.783682267648 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 1.687956189260 -6.022523375758 1.145734783071 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 2.431693605657 -0.315045191996 0.402868414926 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 -3.198750132772 0.301307482046 -0.092554174414 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 2.018105011984 0.586534995034 2.453062362506 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 4.543834007754 0.320244854988 -0.986929578540 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 -4.805092502795 0.349580087521 1.519185652992 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 -2.317462026747 2.461813531681 -1.252443325776 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 6.228931791784 2.193409186535 0.102707584086 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 H16 Shell 16 S 6 bf 49 - 49 7.916085603563 2.034975013942 -1.084525717793 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 H17 Shell 17 S 6 bf 50 - 50 5.341991871585 4.054311583111 -0.057868970107 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 51 - 51 6.626825720779 1.737043528407 2.081917365805 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 C19 Shell 19 SP 6 bf 52 - 55 -3.216507722968 4.853355847559 -0.242031305908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -2.644282084555 6.205685871558 -1.698477186687 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 -5.269828268434 4.801154457790 0.010108542042 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 -2.261100650919 5.200793321676 1.561159328267 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 429.4563862903 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_Extension2_reactants.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) = -0.207250996779 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 0.03053 0.01401 0.09777 0.00672 -0.01668 20 8 H 1S 0.03100 -0.00238 0.09956 0.00964 -0.00845 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 0.17494 -0.14078 -0.14111 0.75659 0.06238 34 1PX -0.07128 0.04192 -0.01711 -0.05409 -0.00575 35 1PY 0.01240 -0.01454 -0.04715 0.05327 0.00393 36 1PZ 0.10354 -0.07436 -0.05725 0.14751 0.00920 37 13 O 1S 0.29888 0.57199 -0.19573 0.03481 -0.31079 38 1PX 0.11983 0.20264 -0.03486 0.00679 -0.04659 39 1PY -0.00186 0.00541 -0.02441 -0.00665 0.06349 40 1PZ -0.11752 -0.20839 0.04287 -0.00745 0.04004 41 14 O 1S 0.12668 0.18405 -0.03200 -0.06536 0.76957 42 1PX -0.04183 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0.000000 0.000000 0.000000 0.000000 0.000000 6.436953 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 H 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 C 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 6.482556 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 4.176953 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843526 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 0.847837 19 C 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 H 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 C 4.174351 0.000000 0.000000 0.000000 20 H 0.000000 0.845133 0.000000 0.000000 21 H 0.000000 0.000000 0.848275 0.000000 22 H 0.000000 0.000000 0.000000 0.847137 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 0.173463 8 H 0.170627 9 C 0.622325 10 C 0.623630 11 O -0.489922 12 O -0.436953 13 O -0.482556 14 O -0.442087 15 C -0.176953 16 H 0.156474 17 H 0.146613 18 H 0.152163 19 C -0.174351 20 H 0.154867 21 H 0.151725 22 H 0.152863 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 -0.436953 13 O -0.482556 14 O -0.442087 15 C 0.278297 19 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 0.205912 8 H 0.206013 9 C 1.383182 10 C 1.367922 11 O -0.775709 12 O -0.836666 13 O -0.788328 14 O -0.820740 15 C -0.116406 16 H 0.156580 17 H 0.134693 18 H 0.148640 19 C -0.104702 20 H 0.147681 21 H 0.150736 22 H 0.139709 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.155518 2 C -0.175963 3 C 0.099729 4 C 0.045172 9 C 1.383182 10 C 1.367922 11 O -0.775709 12 O -0.836666 13 O -0.788328 14 O -0.820740 15 C 0.323507 19 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= 4.294563862903D+02 E-N=-7.742151628389D+02 KE=-3.970556360011D+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 -0.447939 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 -0.289166 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 -0.172322 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 -0.221586 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=-3.970556360011D+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 --- -1.1771 -0.7963 -0.3754 0.0098 0.1550 0.6593 Low frequencies --- 19.1478 34.1146 46.6591 Diagonal vibrational polarizability: 55.5616397 58.7504092 42.7029517 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 34.1146 46.6591 Red. masses -- 5.3500 1.0434 7.0018 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 0.07 -0.02 -0.01 0.00 0.00 0.01 0.07 -0.03 0.12 8 1 0.08 0.05 -0.11 0.00 0.00 0.00 0.09 0.11 0.11 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 0.14 -0.14 0.08 0.00 0.00 0.00 0.06 -0.08 -0.01 13 8 0.09 -0.03 0.15 0.01 0.01 0.01 -0.28 -0.09 -0.24 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 1 0.26 -0.36 0.23 -0.20 0.37 -0.33 0.01 0.00 -0.17 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 6 -0.20 0.00 -0.04 -0.02 0.00 -0.03 0.16 -0.04 0.24 20 1 -0.34 0.00 -0.09 -0.01 0.00 -0.02 0.13 -0.01 0.26 21 1 -0.18 -0.07 0.09 -0.02 0.00 -0.05 0.17 -0.02 0.32 22 1 -0.10 0.06 -0.10 -0.04 0.01 -0.02 0.24 -0.12 0.22 4 5 6 A A A Frequencies -- 56.8443 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 0.00 -0.01 -0.01 -0.03 0.06 -0.02 0.20 -0.03 0.35 8 1 -0.01 -0.01 0.00 -0.03 0.02 0.06 0.25 0.00 -0.31 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 -0.01 0.01 0.01 0.02 0.00 -0.04 -0.04 0.09 -0.04 13 8 0.02 0.00 0.01 -0.16 -0.04 -0.14 -0.11 0.09 0.00 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 1 -0.03 0.05 0.00 0.11 -0.16 -0.08 0.08 -0.12 0.22 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 6 0.06 0.00 0.00 -0.24 0.03 -0.03 0.05 0.02 -0.12 20 1 -0.43 -0.07 -0.26 -0.59 -0.01 -0.20 0.07 -0.07 -0.20 21 1 0.13 -0.12 0.55 -0.20 -0.22 0.22 0.05 0.05 -0.13 22 1 0.52 0.21 -0.28 -0.07 0.28 -0.17 0.04 0.12 -0.14 7 8 9 A A A Frequencies -- 136.6755 166.4548 178.9953 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 0.07 0.11 -0.03 0.26 0.38 -0.09 -0.02 -0.15 8 1 0.00 -0.16 -0.21 -0.03 0.06 0.21 -0.10 0.05 0.22 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 0.13 -0.18 0.08 0.04 0.03 -0.07 -0.14 0.16 -0.11 13 8 -0.03 0.05 -0.02 0.08 -0.01 -0.07 0.11 -0.04 0.03 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 1 -0.13 0.32 -0.04 0.04 0.08 0.27 0.07 -0.23 0.14 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 6 -0.14 0.04 -0.06 -0.08 -0.01 0.16 -0.10 -0.02 -0.08 20 1 -0.25 -0.01 -0.15 -0.16 0.13 0.26 -0.23 -0.09 -0.19 21 1 -0.14 -0.15 -0.10 -0.07 -0.08 0.22 -0.11 -0.27 -0.15 22 1 -0.21 0.28 -0.07 -0.04 -0.15 0.16 -0.22 0.27 -0.08 10 11 12 A A A Frequencies -- 223.6772 276.1566 291.4189 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 0.13 0.04 0.20 -0.02 -0.23 -0.18 0.08 -0.21 -0.10 8 1 0.15 -0.09 -0.20 -0.04 -0.36 -0.28 0.12 0.38 0.23 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 -0.16 -0.02 0.07 -0.03 0.07 -0.09 0.06 -0.10 0.04 13 8 0.10 0.09 -0.08 -0.04 0.27 -0.06 0.07 0.18 0.02 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 1 -0.08 -0.26 -0.36 0.03 0.01 0.22 -0.04 0.10 0.02 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 6 -0.09 -0.02 0.11 -0.07 -0.08 0.11 -0.08 -0.18 0.06 20 1 -0.20 0.12 0.19 -0.17 0.07 0.22 -0.24 -0.05 0.13 21 1 -0.08 -0.17 0.15 -0.07 -0.18 0.17 -0.08 -0.40 0.09 22 1 -0.08 -0.09 0.12 -0.05 -0.20 0.12 -0.12 -0.17 0.08 13 14 15 A A A Frequencies -- 339.2285 370.8025 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 0.06 0.14 0.27 0.19 -0.36 -0.41 -0.02 0.41 -0.01 8 1 0.10 -0.04 -0.25 0.20 0.24 0.40 -0.07 0.02 0.07 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 -0.14 -0.15 -0.06 -0.04 -0.08 -0.06 -0.08 -0.07 -0.07 13 8 0.10 -0.20 -0.03 -0.03 0.06 -0.01 -0.11 0.11 0.05 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 1 -0.16 -0.02 0.20 -0.06 0.00 0.07 -0.07 -0.03 0.08 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 6 0.02 0.09 -0.03 0.00 0.15 0.00 0.02 -0.20 0.00 20 1 0.04 0.06 -0.05 0.07 0.09 -0.04 -0.02 -0.14 0.04 21 1 0.02 0.09 -0.05 0.00 0.24 0.00 0.01 -0.22 0.02 22 1 0.00 0.12 -0.03 0.02 0.16 -0.01 0.02 -0.24 0.00 16 17 18 A A A Frequencies -- 555.5760 629.1952 665.1640 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 -0.06 -0.23 -0.29 0.03 -0.08 -0.11 -0.11 0.15 0.06 8 1 0.02 0.11 -0.07 0.03 -0.18 -0.34 -0.09 -0.35 -0.33 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 0.03 -0.03 -0.04 0.10 -0.03 -0.22 0.10 -0.10 -0.03 13 8 -0.04 -0.20 -0.10 0.05 -0.06 0.09 0.02 0.06 -0.04 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 1 0.01 0.05 0.04 0.14 0.22 0.22 0.05 0.12 0.07 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 6 0.01 -0.09 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.01 20 1 -0.11 0.13 0.17 -0.07 0.06 0.04 0.07 -0.09 -0.08 21 1 0.01 -0.25 0.01 0.01 -0.12 -0.01 0.00 0.13 0.00 22 1 0.00 -0.23 0.03 -0.03 -0.03 0.01 0.01 0.07 -0.01 19 20 21 A A A Frequencies -- 698.6546 813.3584 843.6888 Red. masses -- 5.8067 4.0973 2.0729 Frc consts -- 1.6700 1.5970 0.8694 IR Inten -- 42.4830 21.2926 79.3297 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 -0.08 -0.04 0.26 -0.13 -0.42 -0.42 0.04 0.17 0.53 8 1 -0.02 0.23 -0.08 -0.07 0.29 0.12 -0.09 0.27 0.57 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 0.00 -0.15 -0.04 0.00 0.06 0.04 -0.02 -0.06 13 8 0.05 0.10 -0.14 0.03 0.00 0.03 -0.06 -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 1 0.11 0.16 0.17 -0.09 -0.11 -0.07 0.10 0.14 0.11 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 6 -0.02 0.05 0.02 0.00 0.01 0.00 0.00 0.04 -0.01 20 1 0.17 -0.21 -0.17 0.00 0.00 0.00 -0.11 0.21 0.13 21 1 -0.01 0.28 0.00 0.00 0.02 0.01 0.00 -0.11 0.00 22 1 0.04 0.15 -0.03 0.00 0.00 0.00 -0.03 -0.04 0.03 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 0.34 0.39 0.05 0.14 0.58 0.09 -0.39 -0.32 8 1 0.08 0.32 0.49 0.13 -0.10 -0.55 0.11 0.33 0.28 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 -0.02 0.00 0.03 -0.03 0.01 0.04 -0.01 0.01 0.04 13 8 0.04 0.01 -0.03 -0.03 0.00 0.03 -0.05 0.00 0.03 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 1 -0.06 -0.08 -0.06 -0.10 -0.13 -0.09 -0.14 -0.19 -0.13 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 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.01 0.07 -0.01 20 1 0.05 -0.10 -0.06 -0.06 0.13 0.07 -0.11 0.23 0.13 21 1 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.12 -0.01 22 1 0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.04 -0.01 0.03 25 26 27 A A A Frequencies -- 986.5530 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 -0.28 0.14 -0.33 -0.18 0.33 -0.12 -0.29 0.37 -0.14 8 1 0.30 0.04 -0.25 -0.28 -0.31 0.07 0.38 0.31 -0.08 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 0.00 -0.03 -0.06 0.01 0.03 0.04 0.01 0.02 0.01 13 8 -0.04 0.01 0.04 -0.02 0.00 0.02 -0.01 0.00 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 1 0.20 0.27 0.17 -0.15 -0.19 -0.13 -0.07 -0.08 -0.06 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 6 0.00 0.09 -0.01 -0.01 0.11 0.01 0.00 -0.03 -0.01 20 1 -0.13 0.29 0.16 -0.10 0.23 0.12 0.02 -0.03 -0.01 21 1 0.01 -0.12 0.01 0.00 -0.07 0.01 0.00 0.01 0.01 22 1 -0.03 -0.05 0.03 -0.03 -0.01 0.03 0.01 -0.03 -0.01 28 29 30 A A A Frequencies -- 1066.1745 1068.2695 1069.8883 Red. masses -- 1.7348 1.2886 2.2004 Frc consts -- 1.1619 0.8664 1.4840 IR Inten -- 14.0764 4.5503 11.1744 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 -0.02 0.10 -0.01 0.00 -0.02 -0.01 0.13 -0.28 0.09 8 1 0.06 0.11 -0.01 0.02 0.00 -0.02 -0.16 -0.21 0.05 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 -0.04 -0.03 -0.01 0.05 -0.03 0.02 0.04 0.07 0.01 13 8 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 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 1 0.07 0.11 0.04 -0.02 -0.31 0.06 -0.11 -0.03 -0.11 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 6 -0.12 0.09 -0.06 -0.02 -0.01 -0.02 -0.04 -0.10 -0.10 20 1 0.11 0.25 0.22 0.04 0.02 0.04 0.13 0.06 0.12 21 1 -0.03 0.41 0.32 0.00 0.10 0.07 0.00 0.32 0.24 22 1 0.32 -0.60 -0.11 0.08 -0.14 -0.03 0.27 -0.50 -0.12 31 32 33 A A A Frequencies -- 1093.2538 1103.7592 1116.6281 Red. masses -- 1.8040 1.9084 2.0992 Frc consts -- 1.2704 1.3699 1.5421 IR Inten -- 15.9036 2.4418 53.0006 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 -0.20 0.19 -0.19 -0.28 0.29 -0.22 0.05 -0.06 0.03 8 1 0.41 0.25 -0.19 0.19 0.11 -0.12 -0.09 -0.07 0.06 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 0.06 0.06 0.02 -0.02 -0.01 0.00 0.04 0.08 0.08 13 8 0.02 0.00 -0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.02 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 1 -0.06 -0.03 -0.04 0.07 0.10 0.06 0.24 0.29 0.24 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 6 -0.03 0.05 0.03 0.00 -0.12 -0.03 -0.09 0.04 0.11 20 1 0.04 -0.06 -0.04 0.10 -0.14 -0.04 0.23 -0.40 -0.22 21 1 -0.02 0.08 0.01 0.01 0.17 0.04 -0.07 0.37 0.01 22 1 0.01 0.06 0.00 0.08 -0.06 -0.06 0.08 0.20 -0.04 34 35 36 A A A Frequencies -- 1121.9565 1158.2915 1167.1382 Red. masses -- 1.8842 1.9583 1.8105 Frc consts -- 1.3974 1.5480 1.4531 IR Inten -- 77.9787 78.1736 88.3181 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 0.02 0.00 0.03 0.20 -0.27 0.17 -0.18 0.23 -0.17 8 1 0.04 0.05 0.00 0.31 0.20 -0.16 -0.23 -0.18 0.12 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 0.02 0.07 0.10 0.09 0.04 -0.05 0.09 0.04 -0.05 13 8 0.03 0.01 -0.03 0.01 0.00 -0.01 0.02 0.00 -0.02 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 1 0.27 0.32 0.27 -0.08 -0.04 -0.08 -0.07 -0.03 -0.07 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 6 0.08 -0.01 -0.09 0.00 0.07 0.01 0.02 -0.01 -0.02 20 1 -0.22 0.38 0.21 -0.06 0.06 0.01 -0.04 0.08 0.04 21 1 0.06 -0.38 -0.01 0.00 -0.18 0.00 0.02 -0.09 0.00 22 1 -0.08 -0.19 0.05 -0.05 -0.08 0.05 -0.02 -0.05 0.01 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 -- 11.7180 255.8392 69.6186 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 -0.12 0.06 -0.07 -0.30 0.27 -0.18 -0.30 0.30 -0.16 8 1 -0.05 -0.06 0.01 -0.25 -0.21 0.11 -0.48 -0.24 0.14 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 -0.06 -0.03 0.03 -0.07 -0.04 0.02 0.08 0.05 -0.02 13 8 0.02 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 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 1 0.03 0.00 0.02 0.01 -0.04 0.01 0.01 0.08 0.02 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 6 0.00 0.01 0.01 0.01 0.10 0.00 -0.01 -0.01 0.01 20 1 0.00 -0.01 -0.01 -0.08 -0.03 -0.09 0.03 0.00 0.02 21 1 0.00 0.02 0.00 0.01 -0.34 0.07 -0.01 0.06 -0.03 22 1 -0.01 0.02 0.00 -0.13 -0.28 0.14 0.05 0.07 -0.04 40 41 42 A A A Frequencies -- 1237.9901 1238.4841 1247.4636 Red. masses -- 1.0570 1.0568 1.0746 Frc consts -- 0.9545 0.9550 0.9853 IR Inten -- 38.2589 25.7401 16.0405 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 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.04 -0.06 0.07 0.29 -0.45 0.48 0.03 0.14 0.05 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 6 -0.05 0.00 -0.04 0.01 0.00 0.01 0.03 0.02 -0.04 20 1 0.65 0.05 0.29 -0.10 0.00 -0.04 -0.01 -0.21 -0.24 21 1 0.04 -0.39 0.40 -0.01 0.06 -0.07 0.08 0.08 0.53 22 1 0.02 0.38 -0.11 0.01 -0.05 0.01 -0.54 -0.16 0.31 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 -- 57.1113 55.4824 61.2874 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 0.00 0.00 0.00 -0.03 0.03 0.00 -0.06 0.01 0.03 8 1 0.02 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 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 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.02 -0.03 -0.02 13 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.02 0.00 -0.03 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 1 0.05 0.31 0.09 -0.05 -0.08 -0.07 0.14 0.25 0.20 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 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 20 1 -0.01 0.09 0.10 -0.04 0.06 0.04 -0.11 0.18 0.14 21 1 -0.04 -0.04 -0.26 0.01 0.15 0.07 0.01 0.29 0.09 22 1 0.25 0.07 -0.14 -0.07 0.09 0.02 -0.14 0.23 0.02 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 -- 42.2095 162.8724 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 0.00 0.00 0.00 -0.02 0.01 0.01 0.34 0.28 -0.17 8 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.24 0.34 -0.21 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 -0.02 -0.02 0.00 0.05 0.03 -0.01 0.00 0.00 0.00 13 8 -0.01 0.00 0.01 0.00 0.00 0.00 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 1 0.10 0.19 0.15 -0.19 -0.37 -0.28 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 6 -0.02 0.07 0.02 -0.01 0.04 0.01 0.00 0.00 0.00 20 1 0.21 -0.35 -0.30 0.10 -0.17 -0.15 0.00 0.00 0.00 21 1 -0.02 -0.49 -0.13 -0.01 -0.23 -0.06 0.00 0.00 0.00 22 1 0.22 -0.45 -0.01 0.10 -0.22 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1820.0695 1832.3408 2671.4941 Red. masses -- 12.3361 11.8908 1.0910 Frc consts -- 24.0771 23.5220 4.5877 IR Inten -- 101.1566 634.9729 68.7391 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 0.02 -0.02 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 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 0.01 0.00 -0.02 0.01 -0.01 -0.03 0.00 0.00 0.00 13 8 -0.31 0.01 0.31 0.20 -0.01 -0.21 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 1 -0.03 -0.04 -0.03 -0.05 -0.07 -0.04 0.00 0.00 0.01 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 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.08 0.01 0.04 20 1 -0.03 0.08 0.04 0.03 -0.05 -0.03 0.04 0.00 0.02 21 1 -0.01 0.05 -0.03 0.00 -0.04 0.02 -0.71 0.00 0.11 22 1 0.01 0.04 -0.02 0.00 -0.04 0.00 -0.29 -0.13 -0.61 52 53 54 A A A Frequencies -- 2673.5324 2689.2606 2689.5174 Red. masses -- 1.0908 1.0917 1.0916 Frc consts -- 4.5938 4.6520 4.6523 IR Inten -- 53.2198 59.5504 58.1074 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 1 0.07 -0.03 -0.01 -0.01 0.00 0.01 0.63 -0.03 -0.42 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 6 -0.01 0.00 0.00 -0.03 -0.03 0.07 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.19 0.52 -0.51 0.00 0.01 -0.01 21 1 0.05 0.00 -0.01 0.45 -0.01 -0.02 0.00 0.00 0.00 22 1 0.03 0.01 0.05 -0.24 -0.11 -0.39 -0.01 0.00 -0.02 55 56 57 A A A Frequencies -- 2693.1115 2705.1742 2755.5301 Red. masses -- 1.0662 1.0665 1.0223 Frc consts -- 4.5562 4.5983 4.5734 IR Inten -- 57.4331 185.9746 23.4648 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 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 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 1 0.05 0.00 -0.03 -0.01 0.00 0.01 0.08 -0.01 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 20 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.17 -0.43 0.45 21 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.52 0.01 -0.06 22 1 0.01 0.00 0.01 0.01 0.00 0.02 -0.25 -0.09 -0.47 58 59 60 A A A Frequencies -- 2756.9268 2781.8923 2796.7098 Red. masses -- 1.0222 1.0780 1.1022 Frc consts -- 4.5777 4.9153 5.0794 IR Inten -- 32.4880 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 0.66 0.39 -0.24 0.47 0.28 -0.17 8 1 -0.01 0.01 0.00 0.37 -0.38 0.23 -0.52 0.53 -0.32 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 1 0.52 -0.04 -0.35 0.00 0.00 0.00 -0.01 0.00 0.01 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.07 -0.07 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 -0.08 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.04 0.01 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1489.837862197.769723194.59900 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 49.08 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 5.575 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 0.211820D-52 -52.674034 -121.286445 Total V=0 0.589283D+20 19.770324 45.522853 Vib (Bot) 0.209894D-66 -66.677999 -153.531767 Vib (Bot) 1 0.108186D+02 1.034170 2.381264 Vib (Bot) 2 0.606753D+01 0.783012 1.802951 Vib (Bot) 3 0.443188D+01 0.646588 1.488824 Vib (Bot) 4 0.363408D+01 0.560394 1.290355 Vib (Bot) 5 0.277695D+01 0.443568 1.021353 Vib (Bot) 6 0.209480D+01 0.321142 0.739457 Vib (Bot) 7 0.148904D+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 0.882954D+00 -0.054062 -0.124482 Vib (Bot) 11 0.697610D+00 -0.156387 -0.360095 Vib (Bot) 12 0.655706D+00 -0.183291 -0.422043 Vib (Bot) 13 0.547641D+00 -0.261504 -0.602135 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 -0.551364 -1.269564 Vib (V=0) 0.583927D+06 5.766358 13.277531 Vib (V=0) 1 0.113301D+02 1.054234 2.427464 Vib (V=0) 2 0.658809D+01 0.818760 1.885264 Vib (V=0) 3 0.496000D+01 0.695481 1.601405 Vib (V=0) 4 0.416831D+01 0.619960 1.427511 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 0.415215 Vib (V=0) 11 0.135829D+01 0.132992 0.306226 Vib (V=0) 12 0.132459D+01 0.122082 0.281104 Vib (V=0) 13 0.124156D+01 0.093968 0.216369 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 0.000000043 0.000005907 2 6 0.000001449 -0.000003962 -0.000002916 3 6 -0.000000192 0.000008640 -0.000004485 4 6 -0.000000479 -0.000005111 0.000005494 5 1 -0.000001288 0.000000085 -0.000003602 6 1 -0.000000306 -0.000000058 0.000001188 7 1 0.000001210 -0.000002021 0.000003390 8 1 -0.000001404 0.000002419 -0.000002980 9 6 -0.000003641 -0.000003840 -0.000004189 10 6 -0.000003037 0.000003550 -0.000000283 11 8 0.000001462 0.000001010 0.000001656 12 8 0.000001890 0.000003216 0.000001168 13 8 0.000000892 -0.000000461 -0.000000217 14 8 0.000003164 -0.000003903 0.000000148 15 6 -0.000000710 -0.000001464 0.000000992 16 1 0.000000037 -0.000000177 -0.000000279 17 1 0.000000078 0.000000053 -0.000000148 18 1 0.000000130 0.000000084 -0.000000220 19 6 -0.000004408 0.000002047 -0.000002694 20 1 0.000000442 0.000000220 0.000000277 21 1 0.000001316 -0.000000152 0.000000629 22 1 0.000000486 -0.000000217 0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008640 RMS 0.000002537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003767 RMS 0.000000984 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= 76.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013644 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 2.06908 0.00000 0.00000 0.00000 0.00000 2.06909 R18 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R19 2.06975 0.00000 0.00000 0.00000 0.00000 2.06974 R20 2.06821 0.00000 0.00000 0.00000 0.00000 2.06820 R21 2.06940 0.00000 0.00000 0.00001 0.00001 2.06941 R22 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 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 1.79316 0.00000 0.00000 -0.00001 -0.00001 1.79315 A28 1.89650 0.00000 0.00000 0.00003 0.00003 1.89653 A29 1.92530 0.00000 0.00000 -0.00002 -0.00002 1.92528 A30 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A31 1.95525 0.00000 0.00000 0.00001 0.00001 1.95526 A32 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A33 1.79224 0.00000 0.00000 0.00000 0.00000 1.79225 A34 1.92573 0.00000 0.00000 0.00001 0.00001 1.92574 A35 1.89170 0.00000 0.00000 0.00001 0.00001 1.89171 A36 1.95716 0.00000 0.00000 -0.00001 -0.00001 1.95715 A37 1.95626 0.00000 0.00000 0.00000 0.00000 1.95626 A38 1.93484 0.00000 0.00000 -0.00002 -0.00002 1.93482 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 3.13497 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 -0.00006 -0.00006 -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 -0.00005 -0.00005 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 0.00027 0.00027 0.01909 D38 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D39 -0.02980 0.00000 0.00000 0.00000 0.00000 -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 2.91697 0.00000 0.00000 0.00043 0.00043 2.91740 D43 -1.29339 0.00000 0.00000 0.00044 0.00044 -1.29295 D44 0.82982 0.00000 0.00000 0.00044 0.00044 0.83026 D45 -2.91867 0.00000 0.00000 -0.00009 -0.00009 -2.91876 D46 -0.82961 0.00000 0.00000 -0.00009 -0.00009 -0.82970 D47 1.29196 0.00000 0.00000 -0.00010 -0.00010 1.29187 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.130852D-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(3,7) 1.0655 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0642 -DE/DX = 0.0 ! ! R11 R(9,11) 1.2052 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3795 -DE/DX = 0.0 ! ! R13 R(10,13) 1.2044 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3789 -DE/DX = 0.0 ! ! R15 R(12,15) 1.4526 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4539 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0949 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0942 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0953 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0944 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0951 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0954 -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) 110.311 -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(2,3,7) 128.199 -DE/DX = 0.0 ! ! A15 A(4,3,7) 137.3389 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.42 -DE/DX = 0.0 ! ! A17 A(1,4,8) 128.4539 -DE/DX = 0.0 ! ! A18 A(3,4,8) 137.126 -DE/DX = 0.0 ! ! A19 A(1,9,11) 130.9168 -DE/DX = 0.0 ! ! A20 A(1,9,12) 107.0116 -DE/DX = 0.0 ! ! A21 A(11,9,12) 122.0429 -DE/DX = 0.0 ! ! A22 A(2,10,13) 129.0882 -DE/DX = 0.0 ! ! A23 A(2,10,14) 108.3464 -DE/DX = 0.0 ! ! A24 A(13,10,14) 122.4337 -DE/DX = 0.0 ! ! A25 A(9,12,15) 116.873 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.5737 -DE/DX = 0.0 ! ! A27 A(12,15,16) 102.7403 -DE/DX = 0.0 ! ! A28 A(12,15,17) 108.6617 -DE/DX = 0.0 ! ! A29 A(12,15,18) 110.3117 -DE/DX = 0.0 ! ! A30 A(16,15,17) 111.9701 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0278 -DE/DX = 0.0 ! ! A32 A(17,15,18) 110.8036 -DE/DX = 0.0 ! ! A33 A(14,19,20) 102.688 -DE/DX = 0.0 ! ! A34 A(14,19,21) 110.3365 -DE/DX = 0.0 ! ! A35 A(14,19,22) 108.3863 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.137 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.0853 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.8581 -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(2,1,4,8) 179.6208 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -113.1703 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) 66.7482 -DE/DX = 0.0 ! ! D14 D(9,1,4,3) 118.0639 -DE/DX = 0.0 ! ! D15 D(9,1,4,8) -62.0176 -DE/DX = 0.0 ! ! D16 D(2,1,9,11) 46.6894 -DE/DX = 0.0 ! ! D17 D(2,1,9,12) -135.2776 -DE/DX = 0.0 ! ! D18 D(4,1,9,11) -51.4945 -DE/DX = 0.0 ! ! D19 D(4,1,9,12) 126.5386 -DE/DX = 0.0 ! ! D20 D(5,1,9,11) 177.7139 -DE/DX = 0.0 ! ! D21 D(5,1,9,12) -4.253 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -0.2978 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) 179.1185 -DE/DX = 0.0 ! ! D24 D(6,2,3,4) 112.0563 -DE/DX = 0.0 ! ! D25 D(6,2,3,7) -68.5275 -DE/DX = 0.0 ! ! D26 D(10,2,3,4) -120.5225 -DE/DX = 0.0 ! ! D27 D(10,2,3,7) 58.8938 -DE/DX = 0.0 ! ! D28 D(1,2,10,13) -120.3791 -DE/DX = 0.0 ! ! D29 D(1,2,10,14) 63.778 -DE/DX = 0.0 ! ! D30 D(3,2,10,13) -20.8073 -DE/DX = 0.0 ! ! D31 D(3,2,10,14) 163.3498 -DE/DX = 0.0 ! ! D32 D(6,2,10,13) 109.305 -DE/DX = 0.0 ! ! D33 D(6,2,10,14) -66.5379 -DE/DX = 0.0 ! ! D34 D(2,3,4,1) 0.3075 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) -179.5988 -DE/DX = 0.0 ! ! D36 D(7,3,4,1) -179.0156 -DE/DX = 0.0 ! ! D37 D(7,3,4,8) 1.0782 -DE/DX = 0.0 ! ! D38 D(1,9,12,15) -179.9538 -DE/DX = 0.0 ! ! D39 D(11,9,12,15) -1.7072 -DE/DX = 0.0 ! ! D40 D(2,10,14,19) -177.1576 -DE/DX = 0.0 ! ! D41 D(13,10,14,19) 6.6649 -DE/DX = 0.0 ! ! D42 D(9,12,15,16) 167.1298 -DE/DX = 0.0 ! ! D43 D(9,12,15,17) -74.1055 -DE/DX = 0.0 ! ! D44 D(9,12,15,18) 47.5452 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -167.2275 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) -47.5329 -DE/DX = 0.0 ! ! D47 D(10,14,19,22) 74.0241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H10O4|SJP115|22-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.9769268614,0.7696906723,-0.6474042527|C,0. 5050231448,1.2992293522,-0.7726586602|C,-0.0034483618,2.5423194248,-0. 042570026|C,-1.2648738232,2.0955529023,0.0580367188|H,-1.4760910295,0. 6565711418,-1.6350768869|H,0.7991297606,1.4772012313,-1.8303156045|H,0 .5469607395,3.4071573762,0.2478166045|H,-2.18754724,2.4474267489,0.454 6637304|C,-1.2111818418,-0.4531247175,0.1997968263|C,1.6114815982,0.55 0628367,-0.0787662719|O,-0.8160163223,-0.737046123,1.3024282695|O,-2.0 603376522,-1.2781280855,-0.5083366248|O,2.3777974419,0.9387288754,0.76 55024818|O,1.7006206932,-0.707308141,-0.636428378|C,-2.4320887833,-2.5 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON 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 Thu Mar 22 10:23:57 2018.