Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9352. 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_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.91218 1.19429 -0.55049 C 1.2831 1.11448 -0.67044 C 1.03162 2.31119 0.08124 C -0.49527 2.3706 0.15868 H -1.39116 1.33383 -1.54474 H 1.6503 1.2315 -1.71366 H 1.85685 2.8888 0.42856 H -1.23051 3.01812 0.57417 C -1.60787 0.10057 0.21607 C 2.01178 -0.0327 -0.02316 O -1.3762 -0.3745 1.29924 O -2.68476 -0.30397 -0.54538 O 2.84551 -0.00927 0.84577 O 1.63948 -1.19796 -0.65952 C -3.51435 -1.36371 0.00135 H -3.76011 -1.15278 1.04764 H -4.39949 -1.33393 -0.64245 H -2.97508 -2.31159 -0.08772 C 2.19362 -2.43363 -0.13048 H 1.6809 -2.6675 0.80886 H 1.96125 -3.15777 -0.91751 H 3.27201 -2.32972 0.02932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4354 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1124 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5059 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4354 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1121 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.5053 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.53 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0655 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0642 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2052 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3795 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.2044 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3789 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.4526 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.4539 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0942 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 117.635 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 118.546 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 110.3138 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 117.4739 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 119.669 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 108.8874 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.516 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.1416 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 137.3397 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.4755 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 119.3964 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 137.128 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 130.9157 calculate D2E/DX2 analytically ! ! A14 A(1,9,12) 107.015 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 122.0403 calculate D2E/DX2 analytically ! ! A16 A(2,10,13) 129.0848 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 108.3527 calculate D2E/DX2 analytically ! ! A18 A(13,10,14) 122.4303 calculate D2E/DX2 analytically ! ! A19 A(9,12,15) 116.8711 calculate D2E/DX2 analytically ! ! A20 A(10,14,19) 116.5759 calculate D2E/DX2 analytically ! ! A21 A(12,15,16) 110.3153 calculate D2E/DX2 analytically ! ! A22 A(12,15,17) 102.7407 calculate D2E/DX2 analytically ! ! A23 A(12,15,18) 108.6555 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 112.0282 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 110.8049 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 111.9702 calculate D2E/DX2 analytically ! ! A27 A(14,19,20) 108.3662 calculate D2E/DX2 analytically ! ! A28 A(14,19,21) 102.6945 calculate D2E/DX2 analytically ! ! A29 A(14,19,22) 110.3513 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.0873 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 110.8572 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.1348 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -109.0536 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 70.9028 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 113.9836 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -66.06 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,11) -42.4508 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,12) 135.5753 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,11) 177.6934 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,12) -4.2805 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 107.8956 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) -72.6057 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) -116.3685 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,7) 63.1302 calculate D2E/DX2 analytically ! ! D13 D(3,2,10,13) -29.8764 calculate D2E/DX2 analytically ! ! D14 D(3,2,10,14) 154.2887 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,13) 109.2426 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,14) -66.5923 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) 0.4216 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -179.5225 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -178.9322 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,8) 1.1236 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,15) -179.9547 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,15) -1.7143 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,19) -177.1386 calculate D2E/DX2 analytically ! ! D24 D(13,10,14,19) 6.6913 calculate D2E/DX2 analytically ! ! D25 D(9,12,15,16) 47.4665 calculate D2E/DX2 analytically ! ! D26 D(9,12,15,17) 167.0536 calculate D2E/DX2 analytically ! ! D27 D(9,12,15,18) -74.1842 calculate D2E/DX2 analytically ! ! D28 D(10,14,19,20) 74.2835 calculate D2E/DX2 analytically ! ! D29 D(10,14,19,21) -166.9714 calculate D2E/DX2 analytically ! ! D30 D(10,14,19,22) -47.2688 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912182 1.194286 -0.550490 2 6 0 1.283095 1.114480 -0.670442 3 6 0 1.031619 2.311191 0.081237 4 6 0 -0.495265 2.370600 0.158678 5 1 0 -1.391160 1.333829 -1.544742 6 1 0 1.650301 1.231499 -1.713663 7 1 0 1.856852 2.888797 0.428556 8 1 0 -1.230509 3.018123 0.574167 9 6 0 -1.607867 0.100571 0.216074 10 6 0 2.011780 -0.032701 -0.023156 11 8 0 -1.376196 -0.374495 1.299238 12 8 0 -2.684755 -0.303966 -0.545378 13 8 0 2.845508 -0.009269 0.845774 14 8 0 1.639484 -1.197959 -0.659519 15 6 0 -3.514349 -1.363706 0.001350 16 1 0 -3.760108 -1.152778 1.047641 17 1 0 -4.399491 -1.333931 -0.642445 18 1 0 -2.975075 -2.311588 -0.087723 19 6 0 2.193620 -2.433629 -0.130481 20 1 0 1.680904 -2.667500 0.808861 21 1 0 1.961254 -3.157773 -0.917511 22 1 0 3.272007 -2.329722 0.029315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.329145 1.435402 0.000000 4 C 1.435428 2.329773 1.530000 0.000000 5 H 1.112398 2.822083 3.077158 2.186129 0.000000 6 H 2.814369 1.112135 2.184071 3.067029 3.047867 7 H 3.390789 2.164531 1.065490 2.423596 4.106265 8 H 2.166233 3.389854 2.420735 1.064190 2.711537 9 C 1.505925 3.189292 3.445564 2.528677 2.160639 10 C 3.214519 1.505319 2.542724 3.477671 3.970218 11 O 2.469388 3.628845 3.807100 3.100397 3.317652 12 O 2.320948 4.215621 4.587279 3.527444 2.313977 13 O 4.185491 2.450073 3.042901 4.158923 5.046567 14 O 3.499389 2.339766 3.637630 4.238067 4.047020 15 C 3.690410 5.441340 5.846116 4.804650 3.764974 16 H 4.021618 5.790178 5.991132 4.885043 4.302973 17 H 4.308325 6.187672 6.580850 5.441354 4.120818 18 H 4.094000 5.496318 6.119823 5.304060 4.233291 19 C 4.794182 3.702660 4.889620 5.513105 5.389297 20 H 4.846166 4.080437 5.073300 5.526382 5.566656 21 H 5.227978 4.332792 5.636602 6.144557 5.639733 22 H 5.501113 4.038311 5.153650 6.025122 6.135502 6 7 8 9 10 6 H 0.000000 7 H 2.716321 0.000000 8 H 4.089653 3.093497 0.000000 9 C 3.952030 4.452374 2.963569 0.000000 10 C 2.141654 2.960270 4.491855 3.629991 0.000000 11 O 4.562507 4.675442 3.472292 1.205240 3.652934 12 O 4.745024 5.636353 3.795324 1.379546 4.733259 13 O 3.085246 3.090356 5.084564 4.499015 1.204446 14 O 2.648321 4.234705 5.247303 3.605292 1.378908 15 C 6.029093 6.864116 4.974381 2.413480 5.684213 16 H 6.525496 6.947506 4.900966 2.625743 5.976276 17 H 6.657997 7.623667 5.519327 3.253923 6.571234 18 H 6.049070 7.117448 5.646895 2.789276 5.483267 19 C 4.029246 5.362290 6.476325 4.581874 2.410195 20 H 4.643948 5.572076 6.392004 4.339312 2.782786 21 H 4.471718 6.195466 7.110144 4.963914 3.250923 22 H 4.283713 5.421715 7.012058 5.454757 2.620540 11 12 13 14 15 11 O 0.000000 12 O 2.262722 0.000000 13 O 4.261667 5.710163 0.000000 14 O 3.689058 4.417159 2.265697 0.000000 15 C 2.689749 1.452648 6.557083 5.198674 0.000000 16 H 2.520330 2.101089 6.706901 5.663217 1.095268 17 H 3.719000 2.002641 7.513956 6.040530 1.094913 18 H 2.869217 2.079490 6.328608 4.781347 1.094180 19 C 4.362077 5.339115 2.693613 1.453901 5.808875 20 H 3.852817 5.145798 2.902388 2.077837 5.416882 21 H 4.878441 5.465171 3.715395 2.002740 5.834827 22 H 5.200135 6.317988 2.496599 2.102501 6.854823 16 17 18 19 20 16 H 0.000000 17 H 1.816045 0.000000 18 H 1.802268 1.814522 0.000000 19 C 6.202856 6.703772 5.170312 0.000000 20 H 5.652965 6.391862 4.754858 1.095416 0.000000 21 H 6.373053 6.622774 5.076605 1.094438 1.816404 22 H 7.202279 7.764969 6.248205 1.095103 1.803717 21 22 21 H 0.000000 22 H 1.816651 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 -0.912182 1.194286 -0.550490 2 6 0 1.283095 1.114480 -0.670442 3 6 0 1.031619 2.311191 0.081237 4 6 0 -0.495265 2.370600 0.158678 5 1 0 -1.391160 1.333829 -1.544742 6 1 0 1.650301 1.231499 -1.713663 7 1 0 1.856852 2.888797 0.428556 8 1 0 -1.230509 3.018123 0.574167 9 6 0 -1.607867 0.100571 0.216074 10 6 0 2.011780 -0.032701 -0.023156 11 8 0 -1.376196 -0.374495 1.299238 12 8 0 -2.684755 -0.303966 -0.545378 13 8 0 2.845508 -0.009269 0.845774 14 8 0 1.639484 -1.197959 -0.659519 15 6 0 -3.514349 -1.363706 0.001350 16 1 0 -3.760108 -1.152778 1.047641 17 1 0 -4.399491 -1.333931 -0.642445 18 1 0 -2.975075 -2.311588 -0.087723 19 6 0 2.193620 -2.433629 -0.130481 20 1 0 1.680904 -2.667500 0.808861 21 1 0 1.961254 -3.157773 -0.917511 22 1 0 3.272007 -2.329722 0.029315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478832 0.6412303 0.4791826 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.723774522525 2.256873418327 -1.040275254904 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 2.424697804671 2.106062247428 -1.266951683996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.949476865127 4.367518261800 0.153515765845 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 -0.935915740025 4.479784784023 0.299858047302 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.628911786090 2.520571403826 -2.919139241978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 3.118616562346 2.327196162105 -3.238353670071 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 3.508941148628 5.459035532121 0.809853556593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.325325633155 5.703425813984 1.085018468528 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 -3.038428491410 0.190051501751 0.408320768425 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 3.801713055304 -0.061795563573 -0.043758414345 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 -2.600633680774 -0.707693100277 2.455204085426 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 -5.073451829548 -0.574412792342 -1.030614974913 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 5.377230641284 -0.017515382007 1.598281314303 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 3.098175741004 -2.263814110785 -1.246310205447 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 -6.641157140003 -2.577031282636 0.002551214267 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 -7.105574374756 -2.178435163904 1.979754659570 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 -8.313833112961 -2.520764813177 -1.214045021454 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 -5.622076834329 -4.368268592073 -0.165772361567 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 4.145341197479 -4.598891922434 -0.246573271557 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 3.176448406861 -5.040844135929 1.528525853560 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 3.706233198087 -5.967325796323 -1.733844429922 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 6.183197277935 -4.402535995457 0.055397405573 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 415.3304007184 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) = -0.954188497081E-01 A.U. after 20 cycles NFock= 19 Conv=0.58D-08 -V/T= 0.9976 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 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= 66 RMS=1.52D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=7.58D-04 Max=1.38D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=3.33D-04 Max=6.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=9.73D-05 Max=1.25D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=1.53D-05 Max=1.30D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=2.88D-06 Max=2.10D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=7.00D-07 Max=8.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 48 RMS=1.54D-07 Max=2.36D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 17 RMS=3.30D-08 Max=3.30D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=6.72D-09 Max=5.27D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.18661 -1.18465 -1.12440 -1.12309 -1.06393 Alpha occ. eigenvalues -- -0.99567 -0.96130 -0.91124 -0.85142 -0.79503 Alpha occ. eigenvalues -- -0.74046 -0.69259 -0.65895 -0.64463 -0.63367 Alpha occ. eigenvalues -- -0.61606 -0.61243 -0.59296 -0.58854 -0.54748 Alpha occ. eigenvalues -- -0.53618 -0.53210 -0.52389 -0.51008 -0.49359 Alpha occ. eigenvalues -- -0.48466 -0.48161 -0.42190 -0.41947 -0.41692 Alpha occ. eigenvalues -- -0.40948 -0.36557 -0.35257 Alpha virt. eigenvalues -- -0.05830 -0.01635 0.02535 0.03280 0.04634 Alpha virt. eigenvalues -- 0.04740 0.10440 0.10617 0.12327 0.12431 Alpha virt. eigenvalues -- 0.13420 0.14146 0.16048 0.16270 0.16553 Alpha virt. eigenvalues -- 0.18115 0.18845 0.18939 0.19249 0.19256 Alpha virt. eigenvalues -- 0.19364 0.20500 0.20808 0.20860 0.21129 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18661 -1.18465 -1.12440 -1.12309 -1.06393 1 1 C 1S 0.01440 0.09270 0.04179 0.00534 0.41752 2 1PX 0.00326 -0.03084 -0.04704 -0.00103 0.05150 3 1PY -0.00421 -0.05460 -0.02702 -0.00624 0.07693 4 1PZ 0.00837 0.06032 -0.02225 -0.00356 0.06800 5 2 C 1S 0.10276 0.00404 -0.01452 0.02313 0.41383 6 1PX 0.05375 -0.01309 0.00188 -0.00084 -0.04441 7 1PY -0.04920 0.00460 0.00082 -0.05178 0.07830 8 1PZ 0.05135 0.00013 -0.00267 -0.01919 0.07123 9 3 C 1S 0.03844 0.00881 -0.01375 -0.02415 0.40660 10 1PX 0.01353 -0.00910 0.00392 -0.00496 -0.07889 11 1PY -0.02836 -0.00477 0.00378 0.00371 -0.11631 12 1PZ -0.00330 -0.00040 0.00081 -0.00048 -0.06832 13 4 C 1S 0.01092 0.03321 -0.01088 -0.00766 0.41008 14 1PX 0.00604 -0.01048 -0.00827 -0.00514 0.05972 15 1PY -0.00800 -0.02659 0.00229 -0.00007 -0.12292 16 1PZ -0.00077 -0.00007 -0.00409 -0.00068 -0.07482 17 5 H 1S 0.00311 0.02315 0.03851 0.00401 0.15197 18 6 H 1S 0.03291 0.00028 -0.00481 0.01799 0.15068 19 7 H 1S 0.01767 0.00035 -0.00386 -0.01214 0.12651 20 8 H 1S 0.00196 0.01328 -0.00193 -0.00209 0.12952 21 9 C 1S 0.04562 0.48998 0.08970 0.00554 0.13029 22 1PX 0.00352 0.00034 -0.23475 -0.01512 0.05244 23 1PY -0.01196 -0.14507 -0.02044 -0.00047 0.12635 24 1PZ 0.02346 0.24475 -0.27704 -0.02340 -0.10845 25 10 C 1S 0.49149 -0.04117 -0.00817 0.09735 0.12507 26 1PX 0.20376 -0.02490 0.01746 -0.16193 -0.10567 27 1PY -0.04640 0.00574 0.01354 -0.23536 0.10191 28 1PZ 0.19636 -0.02076 0.01925 -0.21683 -0.08640 29 11 O 1S 0.06153 0.65753 -0.33372 -0.02933 -0.11793 30 1PX -0.00634 -0.07916 -0.03416 -0.00107 0.02289 31 1PY 0.01208 0.12347 -0.06340 -0.00548 0.02691 32 1PZ -0.02840 -0.30346 0.05842 0.00546 -0.00409 33 12 O 1S 0.01761 0.24348 0.76426 0.05426 -0.02494 34 1PX 0.00682 0.07800 0.05083 0.00414 0.07232 35 1PY -0.00166 -0.02154 -0.05681 -0.00361 0.07415 36 1PZ 0.01136 0.13651 0.15022 0.00987 -0.01534 37 13 O 1S 0.66291 -0.06573 0.03083 -0.31162 -0.11685 38 1PX -0.23200 0.02117 -0.00460 0.04980 -0.01059 39 1PY -0.01980 0.00222 0.00327 -0.06037 0.03274 40 1PZ -0.24678 0.02351 -0.00469 0.03958 -0.00300 41 14 O 1S 0.22163 -0.01695 -0.05447 0.77266 -0.02238 42 1PX 0.08700 -0.00890 -0.00611 0.10636 -0.02516 43 1PY 0.06247 -0.00349 -0.00347 0.01879 0.09116 44 1PZ 0.11013 -0.00923 -0.00949 0.13867 -0.01220 45 15 C 1S 0.00763 0.09937 0.24686 0.01681 -0.09259 46 1PX 0.00469 0.05883 0.10951 0.00759 -0.01236 47 1PY 0.00356 0.04741 0.12533 0.00867 -0.01628 48 1PZ 0.00075 0.00554 -0.05040 -0.00369 0.00923 49 16 H 1S 0.00417 0.05174 0.08931 0.00593 -0.03708 50 17 H 1S 0.00172 0.02391 0.08511 0.00582 -0.03815 51 18 H 1S 0.00336 0.04231 0.08912 0.00610 -0.03692 52 19 C 1S 0.09164 -0.00845 -0.01598 0.25202 -0.08311 53 1PX -0.00389 -0.00001 0.00409 -0.05741 0.00712 54 1PY 0.07074 -0.00616 -0.01071 0.15954 -0.01686 55 1PZ 0.00186 -0.00006 0.00334 -0.05019 0.00873 56 20 H 1S 0.03893 -0.00323 -0.00589 0.09115 -0.03232 57 21 H 1S 0.02149 -0.00202 -0.00544 0.08662 -0.03444 58 22 H 1S 0.04933 -0.00467 -0.00559 0.09167 -0.03398 6 7 8 9 10 O O O O O Eigenvalues -- -0.99567 -0.96130 -0.91124 -0.85142 -0.79503 1 1 C 1S -0.31258 0.02106 0.28421 -0.19688 0.04975 2 1PX 0.11578 0.09114 -0.03523 0.10014 0.05650 3 1PY 0.03618 0.13803 0.08327 0.16930 0.21616 4 1PZ -0.04580 0.02346 0.05250 0.01472 0.01540 5 2 C 1S 0.33035 -0.02200 -0.29435 -0.18329 -0.05320 6 1PX 0.08790 -0.07959 -0.07590 -0.08900 0.03064 7 1PY -0.03281 0.16630 -0.07714 0.17376 -0.22412 8 1PZ 0.03658 0.02505 -0.03330 0.03645 -0.01957 9 3 C 1S 0.16061 0.22938 -0.21087 0.27469 -0.27357 10 1PX 0.07520 -0.07163 -0.13343 -0.09733 -0.15941 11 1PY -0.06992 0.00200 0.07022 0.08585 0.00847 12 1PZ -0.03942 -0.01142 0.04928 0.03587 0.02806 13 4 C 1S -0.12231 0.24198 0.23556 0.26398 0.27831 14 1PX 0.09849 0.06248 -0.12823 0.11272 -0.15698 15 1PY 0.05741 -0.01126 -0.06025 0.08294 0.00658 16 1PZ 0.02424 -0.02082 -0.03174 0.02597 -0.00913 17 5 H 1S -0.13991 -0.01286 0.11250 -0.10362 0.01957 18 6 H 1S 0.14056 -0.02461 -0.13114 -0.10495 -0.02370 19 7 H 1S 0.07735 0.08090 -0.12155 0.12504 -0.19040 20 8 H 1S -0.06740 0.08710 0.12929 0.12080 0.19346 21 9 C 1S -0.25878 -0.16985 0.01931 -0.20695 -0.23771 22 1PX -0.00975 0.04678 0.10269 -0.08938 0.00576 23 1PY -0.13030 -0.01509 0.11334 -0.11211 -0.00814 24 1PZ 0.15731 0.10584 0.00674 0.08948 0.09119 25 10 C 1S 0.22922 -0.21665 -0.02353 -0.19330 0.24188 26 1PX -0.12111 0.08236 0.02647 0.06832 -0.05442 27 1PY 0.08656 0.02570 -0.16139 -0.12716 -0.01523 28 1PZ -0.13759 0.11873 0.01254 0.07606 -0.07016 29 11 O 1S 0.12913 0.06279 -0.04921 0.15685 0.19377 30 1PX -0.01014 0.00768 0.02353 -0.01349 0.03334 31 1PY -0.04526 -0.01503 0.03203 -0.05123 -0.03086 32 1PZ 0.04643 0.04335 0.00413 0.07690 0.13163 33 12 O 1S 0.01402 -0.05839 -0.16869 0.23647 0.21814 34 1PX -0.21676 -0.21048 -0.12723 -0.04638 -0.17497 35 1PY -0.19469 -0.17287 -0.09740 -0.00575 -0.05995 36 1PZ 0.01082 0.00034 0.00111 -0.03740 -0.09852 37 13 O 1S -0.15057 0.09050 0.07501 0.15288 -0.18946 38 1PX -0.03162 0.03589 0.00540 0.05347 -0.08948 39 1PY 0.03656 -0.00449 -0.04674 -0.03313 -0.03106 40 1PZ -0.03502 0.04661 0.00337 0.06366 -0.10439 41 14 O 1S -0.00012 -0.05893 0.14733 0.22512 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1S 0.84800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.197201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.119864 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128604 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.816175 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820561 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 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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 4.178173 0.000000 0.000000 0.000000 20 H 0.000000 0.848047 0.000000 0.000000 21 H 0.000000 0.000000 0.843856 0.000000 22 H 0.000000 0.000000 0.000000 0.848001 Mulliken charges: 1 1 C -0.197201 2 C -0.178598 3 C -0.119864 4 C -0.128604 5 H 0.183825 6 H 0.179439 7 H 0.166163 8 H 0.161037 9 C 0.605549 10 C 0.605935 11 O -0.485172 12 O -0.439340 13 O -0.484745 14 O -0.429381 15 C -0.176252 16 H 0.152254 17 H 0.156376 18 H 0.146657 19 C -0.178173 20 H 0.151953 21 H 0.156144 22 H 0.151999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013376 2 C 0.000841 3 C 0.046299 4 C 0.032433 9 C 0.605549 10 C 0.605935 11 O -0.485172 12 O -0.439340 13 O -0.484745 14 O -0.429381 15 C 0.279035 19 C 0.281923 APT charges: 1 1 C -0.197201 2 C -0.178598 3 C -0.119864 4 C -0.128604 5 H 0.183825 6 H 0.179439 7 H 0.166163 8 H 0.161037 9 C 0.605549 10 C 0.605935 11 O -0.485172 12 O -0.439340 13 O -0.484745 14 O -0.429381 15 C -0.176252 16 H 0.152254 17 H 0.156376 18 H 0.146657 19 C -0.178173 20 H 0.151953 21 H 0.156144 22 H 0.151999 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013376 2 C 0.000841 3 C 0.046299 4 C 0.032433 9 C 0.605549 10 C 0.605935 11 O -0.485172 12 O -0.439340 13 O -0.484745 14 O -0.429381 15 C 0.279035 19 C 0.281923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6678 Y= -0.2486 Z= -2.7201 Tot= 3.2004 N-N= 4.153304007184D+02 E-N=-7.466802636071D+02 KE=-3.922512695597D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186610 -0.972192 2 O -1.184652 -0.975053 3 O -1.124396 -0.916196 4 O -1.123086 -0.918537 5 O -1.063929 -1.048949 6 O -0.995665 -0.939606 7 O -0.961302 -0.908807 8 O -0.911242 -0.894382 9 O -0.851424 -0.818984 10 O -0.795030 -0.732760 11 O -0.740462 -0.675598 12 O -0.692591 -0.641010 13 O -0.658949 -0.561485 14 O -0.644634 -0.545546 15 O -0.633667 -0.567502 16 O -0.616055 -0.508230 17 O -0.612428 -0.491030 18 O -0.592962 -0.522301 19 O -0.588542 -0.521583 20 O -0.547477 -0.499273 21 O -0.536181 -0.487828 22 O -0.532097 -0.467313 23 O -0.523891 -0.456882 24 O -0.510076 -0.446375 25 O -0.493592 -0.458160 26 O -0.484660 -0.397488 27 O -0.481609 -0.392939 28 O -0.421900 -0.281503 29 O -0.419469 -0.278069 30 O -0.416923 -0.283090 31 O -0.409481 -0.260017 32 O -0.365575 -0.370276 33 O -0.352567 -0.373601 34 V -0.058300 -0.314203 35 V -0.016348 -0.303873 36 V 0.025355 -0.204548 37 V 0.032802 -0.209609 38 V 0.046343 -0.199056 39 V 0.047401 -0.194950 40 V 0.104397 -0.180373 41 V 0.106170 -0.181229 42 V 0.123268 -0.129868 43 V 0.124306 -0.119070 44 V 0.134201 -0.183409 45 V 0.141462 -0.189614 46 V 0.160483 -0.113462 47 V 0.162701 -0.176568 48 V 0.165529 -0.137605 49 V 0.181154 -0.231334 50 V 0.188447 -0.246676 51 V 0.189390 -0.244356 52 V 0.192494 -0.226585 53 V 0.192560 -0.241980 54 V 0.193636 -0.232660 55 V 0.205002 -0.262422 56 V 0.208078 -0.270103 57 V 0.208602 -0.249332 58 V 0.211289 -0.237197 Total kinetic energy from orbitals=-3.922512695597D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.347 4.734 50.332 13.604 -0.484 53.163 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037297748 -0.031716753 -0.017762790 2 6 -0.042314750 -0.027129869 -0.014188493 3 6 -0.150936469 0.020849050 0.019807837 4 6 0.154028661 0.009318611 0.003095225 5 1 0.012300668 -0.002003014 0.001563142 6 1 -0.013017530 -0.001641586 0.002703030 7 1 -0.009007525 0.010580617 0.006625078 8 1 0.010604239 0.010032218 0.005159789 9 6 0.015400394 0.006386094 -0.003929695 10 6 -0.015171199 0.003080146 -0.004965441 11 8 0.001013349 -0.000590104 0.000302251 12 8 -0.000684502 -0.000359912 -0.001532660 13 8 0.001224887 0.001116272 0.002199955 14 8 -0.001108384 0.001915637 0.000915514 15 6 0.000042076 0.000043407 -0.000008335 16 1 0.000015299 -0.000015985 0.000025161 17 1 0.000006717 0.000032553 -0.000007645 18 1 0.000027531 -0.000015033 0.000039052 19 6 0.000247072 0.000421777 0.000110129 20 1 0.000065266 -0.000148985 -0.000155949 21 1 -0.000074310 -0.000042167 -0.000009609 22 1 0.000040762 -0.000112977 0.000014451 ------------------------------------------------------------------- Cartesian Forces: Max 0.154028661 RMS 0.028672724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.230589560 RMS 0.036891871 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.25742 -0.01309 -0.00536 -0.00424 0.00017 Eigenvalues --- 0.00025 0.00040 0.00160 0.01446 0.01551 Eigenvalues --- 0.02759 0.03159 0.04398 0.04724 0.04917 Eigenvalues --- 0.06014 0.06019 0.06041 0.06051 0.08050 Eigenvalues --- 0.08263 0.08528 0.09418 0.10980 0.11356 Eigenvalues --- 0.11552 0.12042 0.12977 0.13490 0.14258 Eigenvalues --- 0.14296 0.14877 0.14903 0.15050 0.15678 Eigenvalues --- 0.16442 0.17441 0.21251 0.21421 0.22386 Eigenvalues --- 0.25502 0.25572 0.25874 0.25893 0.26279 Eigenvalues --- 0.26297 0.27676 0.27694 0.27746 0.28050 Eigenvalues --- 0.33967 0.35450 0.37417 0.38227 0.50003 Eigenvalues --- 0.50083 0.54808 0.56974 0.92206 0.92761 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 A11 1 0.56176 0.55582 -0.29630 -0.29105 -0.26545 A8 R4 R1 R7 R3 1 -0.26472 -0.10513 -0.10236 0.10093 -0.05053 RFO step: Lambda0=1.541500342D-01 Lambda=-1.40177362D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.21324603 RMS(Int)= 0.00786004 Iteration 2 RMS(Cart)= 0.02355473 RMS(Int)= 0.00084750 Iteration 3 RMS(Cart)= 0.00040245 RMS(Int)= 0.00082769 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00082769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71257 0.01467 0.00000 -0.01550 -0.01550 2.69707 R2 2.10213 -0.00694 0.00000 -0.01107 -0.01107 2.09106 R3 2.84579 -0.01389 0.00000 -0.03593 -0.03593 2.80986 R4 2.71252 0.01352 0.00000 -0.01849 -0.01849 2.69402 R5 2.10163 -0.00701 0.00000 -0.01432 -0.01432 2.08731 R6 2.84464 -0.01271 0.00000 -0.01830 -0.01830 2.82634 R7 2.89128 -0.23059 0.00000 -0.18019 -0.18019 2.71109 R8 2.01348 0.00092 0.00000 0.02174 0.02174 2.03523 R9 2.01103 0.00079 0.00000 0.02096 0.02096 2.03199 R10 2.27757 0.00070 0.00000 0.00369 0.00369 2.28127 R11 2.60696 0.00137 0.00000 0.00685 0.00685 2.61381 R12 2.27607 0.00246 0.00000 0.00409 0.00409 2.28016 R13 2.60576 -0.00190 0.00000 -0.00397 -0.00397 2.60179 R14 2.74511 -0.00007 0.00000 -0.00079 -0.00079 2.74432 R15 2.74747 -0.00001 0.00000 0.00038 0.00038 2.74786 R16 2.06976 0.00002 0.00000 0.00010 0.00010 2.06986 R17 2.06909 0.00000 0.00000 -0.00007 -0.00007 2.06901 R18 2.06770 0.00002 0.00000 0.00010 0.00010 2.06780 R19 2.07004 -0.00013 0.00000 -0.00028 -0.00028 2.06976 R20 2.06819 0.00005 0.00000 0.00036 0.00036 2.06855 R21 2.06944 0.00003 0.00000 -0.00001 -0.00001 2.06943 A1 2.05312 -0.00116 0.00000 0.00352 0.00228 2.05540 A2 2.06902 0.00369 0.00000 0.02082 0.01988 2.08890 A3 1.92534 0.00556 0.00000 0.02718 0.02625 1.95159 A4 2.05031 0.00069 0.00000 0.02356 0.02268 2.07299 A5 2.08862 0.00068 0.00000 -0.00219 -0.00295 2.08566 A6 1.90044 0.00619 0.00000 0.02877 0.02790 1.92834 A7 1.80669 -0.13884 0.00000 0.12218 0.12146 1.92815 A8 2.07941 0.08488 0.00000 -0.03827 -0.03907 2.04034 A9 2.39703 0.05394 0.00000 -0.08454 -0.08512 2.31191 A10 1.80599 -0.13761 0.00000 0.12889 0.12688 1.93286 A11 2.08386 0.08434 0.00000 -0.03793 -0.04017 2.04370 A12 2.39334 0.05327 0.00000 -0.09086 -0.09250 2.30083 A13 2.28491 -0.00017 0.00000 0.00446 0.00446 2.28937 A14 1.86776 -0.00069 0.00000 0.00031 0.00030 1.86807 A15 2.13000 0.00089 0.00000 -0.00468 -0.00468 2.12533 A16 2.25296 -0.00085 0.00000 -0.00226 -0.00227 2.25068 A17 1.89111 -0.00084 0.00000 -0.00072 -0.00073 1.89038 A18 2.13681 0.00174 0.00000 0.00347 0.00346 2.14027 A19 2.03979 -0.00022 0.00000 -0.00277 -0.00277 2.03701 A20 2.03463 -0.00012 0.00000 -0.00002 -0.00002 2.03462 A21 1.92537 0.00000 0.00000 0.00021 0.00021 1.92558 A22 1.79316 -0.00004 0.00000 -0.00009 -0.00009 1.79307 A23 1.89640 0.00000 0.00000 0.00028 0.00028 1.89668 A24 1.95526 0.00002 0.00000 -0.00003 -0.00003 1.95523 A25 1.93391 -0.00003 0.00000 -0.00057 -0.00057 1.93334 A26 1.95425 0.00004 0.00000 0.00026 0.00026 1.95451 A27 1.89135 0.00021 0.00000 0.00062 0.00062 1.89196 A28 1.79236 -0.00011 0.00000 -0.00082 -0.00082 1.79154 A29 1.92599 0.00019 0.00000 0.00050 0.00050 1.92649 A30 1.95629 -0.00017 0.00000 -0.00095 -0.00095 1.95535 A31 1.93482 -0.00005 0.00000 0.00025 0.00025 1.93507 A32 1.95712 -0.00005 0.00000 0.00037 0.00037 1.95749 D1 -1.90334 0.00454 0.00000 -0.09027 -0.09234 -1.99569 D2 1.23749 0.00468 0.00000 0.00820 0.01015 1.24764 D3 1.98939 -0.00867 0.00000 -0.17114 -0.17310 1.81629 D4 -1.15296 -0.00854 0.00000 -0.07267 -0.07060 -1.22356 D5 -0.74091 0.00430 0.00000 0.04351 0.04390 -0.69701 D6 2.36624 0.00531 0.00000 0.04645 0.04684 2.41308 D7 3.10133 -0.00539 0.00000 -0.02261 -0.02300 3.07833 D8 -0.07471 -0.00438 0.00000 -0.01967 -0.02005 -0.09476 D9 1.88313 -0.00472 0.00000 -0.13702 -0.13602 1.74711 D10 -1.26721 -0.00638 0.00000 -0.19609 -0.19733 -1.46454 D11 -2.03101 0.00800 0.00000 -0.05755 -0.05630 -2.08732 D12 1.10183 0.00634 0.00000 -0.11662 -0.11762 0.98421 D13 -0.52144 -0.00476 0.00000 -0.02897 -0.02911 -0.55055 D14 2.69285 -0.00564 0.00000 -0.03670 -0.03683 2.65602 D15 1.90664 0.00502 0.00000 0.04370 0.04383 1.95047 D16 -1.16226 0.00413 0.00000 0.03597 0.03611 -1.12615 D17 0.00736 -0.00205 0.00000 0.04285 0.04202 0.04938 D18 -3.13326 -0.00221 0.00000 -0.08332 -0.08060 3.06933 D19 -3.12296 0.00022 0.00000 0.11819 0.11547 -3.00749 D20 0.01961 0.00006 0.00000 -0.00798 -0.00715 0.01246 D21 -3.14080 -0.00043 0.00000 -0.00092 -0.00091 3.14147 D22 -0.02992 0.00045 0.00000 0.00191 0.00191 -0.02801 D23 -3.09165 0.00000 0.00000 0.00679 0.00680 -3.08485 D24 0.11678 -0.00069 0.00000 -0.00004 -0.00005 0.11673 D25 0.82845 -0.00001 0.00000 0.00003 0.00003 0.82848 D26 2.91564 -0.00001 0.00000 0.00004 0.00004 2.91568 D27 -1.29476 0.00002 0.00000 0.00042 0.00042 -1.29434 D28 1.29649 0.00012 0.00000 0.00097 0.00097 1.29746 D29 -2.91420 -0.00003 0.00000 -0.00025 -0.00025 -2.91445 D30 -0.82500 -0.00006 0.00000 -0.00004 -0.00004 -0.82504 Item Value Threshold Converged? Maximum Force 0.230590 0.000450 NO RMS Force 0.036892 0.000300 NO Maximum Displacement 0.681170 0.001800 NO RMS Displacement 0.208407 0.001200 NO Predicted change in Energy= 2.385363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077855 1.208802 -0.633029 2 6 0 1.355055 1.034226 -0.686546 3 6 0 0.952255 2.175406 0.067007 4 6 0 -0.477085 2.298691 0.065678 5 1 0 -1.619691 1.433884 -1.571211 6 1 0 1.714934 1.179885 -1.720623 7 1 0 1.729085 2.726158 0.570127 8 1 0 -1.138120 2.984985 0.563942 9 6 0 -1.729553 0.113123 0.132271 10 6 0 2.123230 -0.058745 -0.014051 11 8 0 -1.408224 -0.442249 1.154831 12 8 0 -2.902654 -0.201279 -0.529654 13 8 0 2.906487 0.016505 0.900692 14 8 0 1.861735 -1.239425 -0.672236 15 6 0 -3.713823 -1.259199 0.046352 16 1 0 -3.834066 -1.102710 1.123747 17 1 0 -4.661792 -1.156663 -0.491787 18 1 0 -3.230518 -2.220112 -0.154669 19 6 0 2.465124 -2.440681 -0.117871 20 1 0 1.918718 -2.714176 0.791115 21 1 0 2.321714 -3.172592 -0.919091 22 1 0 3.524512 -2.269475 0.100348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439752 0.000000 3 C 2.354935 1.425617 0.000000 4 C 1.427226 2.349777 1.434648 0.000000 5 H 1.106541 3.129133 3.138235 2.175510 0.000000 6 H 2.997226 1.104556 2.183658 3.040977 3.347620 7 H 3.410112 2.140504 1.076996 2.303124 4.179665 8 H 2.142708 3.403690 2.296090 1.075283 2.682667 9 C 1.486912 3.321701 3.383691 2.519885 2.158316 10 C 3.498107 1.495636 2.523724 3.510769 4.319971 11 O 2.455923 3.634056 3.688814 3.092900 3.316006 12 O 2.308443 4.436122 4.567818 3.533788 2.324777 13 O 4.432702 2.441724 3.029011 4.165835 5.348416 14 O 3.825773 2.329467 3.610361 4.304981 4.480520 15 C 3.674360 5.611637 5.793896 4.809931 3.775526 16 H 4.003255 5.896663 5.896747 4.894728 4.312837 17 H 4.296508 6.406276 6.552286 5.455457 4.138896 18 H 4.076793 5.648106 6.071682 5.296181 4.237103 19 C 5.112417 3.691967 4.861194 5.581392 5.814651 20 H 5.137839 4.068380 5.036507 5.603122 5.941997 21 H 5.552973 4.322710 5.607931 6.223985 6.097504 22 H 5.815327 4.029911 5.135619 6.073066 6.555288 6 7 8 9 10 6 H 0.000000 7 H 2.763819 0.000000 8 H 4.076461 2.878870 0.000000 9 C 4.054095 4.356816 2.963735 0.000000 10 C 2.147859 2.872681 4.498308 3.859390 0.000000 11 O 4.544631 4.497042 3.488272 1.207195 3.739589 12 O 4.964689 5.588596 3.802869 1.383170 5.054273 13 O 3.105566 2.972838 5.028332 4.700285 1.206610 14 O 2.640781 4.157753 5.326623 3.920966 1.376806 15 C 6.208280 6.766288 4.991518 2.414121 5.959524 16 H 6.640187 6.776088 4.928566 2.624929 6.154171 17 H 6.901602 7.552963 5.539321 3.255738 6.889860 18 H 6.202394 7.041916 5.655756 2.789125 5.775284 19 C 4.029900 5.264154 6.548747 4.917297 2.408586 20 H 4.638326 5.448122 6.471191 4.662358 2.782343 21 H 4.467067 6.112628 7.217035 5.321095 3.248774 22 H 4.299836 5.329221 7.040200 5.769142 2.619925 11 12 13 14 15 11 O 0.000000 12 O 2.264703 0.000000 13 O 4.346467 5.986605 0.000000 14 O 3.829660 4.878266 2.267812 0.000000 15 C 2.685502 1.452231 6.796016 5.621709 0.000000 16 H 2.514335 2.100915 6.836480 5.973809 1.095320 17 H 3.715836 2.002188 7.784225 6.526547 1.094875 18 H 2.862926 2.079375 6.616576 5.211590 1.094234 19 C 4.540520 5.830740 2.696300 1.454103 6.293032 20 H 4.045057 5.595062 2.905910 2.078349 5.864909 21 H 5.066395 6.022821 3.718052 2.002411 6.404753 22 H 5.364940 6.781062 2.499642 2.103026 7.308698 16 17 18 19 20 16 H 0.000000 17 H 1.816037 0.000000 18 H 1.802000 1.814695 0.000000 19 C 6.558321 7.251306 5.700030 0.000000 20 H 5.983477 6.882935 5.258635 1.095269 0.000000 21 H 6.808173 7.281202 5.684966 1.094630 1.815862 22 H 7.520463 8.282786 6.760023 1.095095 1.803744 21 22 21 H 0.000000 22 H 1.817030 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 -1.146276 1.166680 -0.584061 2 6 0 1.292155 1.130271 -0.655630 3 6 0 0.831311 2.232697 0.121970 4 6 0 -0.602669 2.275385 0.131648 5 1 0 -1.706556 1.378426 -1.514482 6 1 0 1.635920 1.315252 -1.688902 7 1 0 1.579564 2.816773 0.630786 8 1 0 -1.297620 2.913971 0.646901 9 6 0 -1.729984 0.021960 0.164142 10 6 0 2.125233 0.069862 -0.008761 11 8 0 -1.370718 -0.533478 1.173962 12 8 0 -2.888270 -0.345505 -0.496541 13 8 0 2.909523 0.171938 0.902489 14 8 0 1.925742 -1.111147 -0.687743 15 6 0 -3.634660 -1.457966 0.064092 16 1 0 -3.755824 -1.328659 1.144983 17 1 0 -4.590695 -1.398875 -0.466243 18 1 0 -3.099625 -2.386243 -0.158137 19 6 0 2.599536 -2.286712 -0.160047 20 1 0 2.075827 -2.607458 0.746852 21 1 0 2.491734 -3.010423 -0.974193 22 1 0 3.649171 -2.060292 0.054976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3145769 0.5734305 0.4457316 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 411.3532899641 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.006575 -0.000186 -0.028111 Ang= -3.31 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) = -0.936353839154E-01 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 0.9976 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 0.010155194 -0.025388065 -0.013532168 2 6 -0.015598841 -0.015476149 -0.016990472 3 6 -0.096968953 0.018303706 0.018387206 4 6 0.102541674 0.005594669 0.014202135 5 1 0.007418235 -0.001442980 0.000613068 6 1 -0.017522044 -0.004818611 -0.001257645 7 1 -0.006105359 0.006794040 0.007383101 8 1 0.007151634 0.012545835 -0.002600725 9 6 0.017735137 0.001592228 -0.005976135 10 6 -0.008266825 0.001598857 -0.003072953 11 8 0.000438618 -0.000691093 0.001129728 12 8 -0.000797829 -0.000496305 -0.001276113 13 8 0.000509708 0.000270662 0.002219594 14 8 -0.001079964 0.001334289 0.000448520 15 6 0.000173052 0.000160658 0.000042199 16 1 0.000010001 -0.000050249 0.000010590 17 1 0.000037545 0.000033595 0.000005753 18 1 0.000020621 0.000004462 0.000060822 19 6 0.000238520 0.000319152 0.000304946 20 1 -0.000000748 -0.000143487 -0.000068718 21 1 -0.000120698 0.000005174 -0.000045907 22 1 0.000031322 -0.000050389 0.000013172 ------------------------------------------------------------------- Cartesian Forces: Max 0.102541674 RMS 0.018955737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145040354 RMS 0.024269184 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.31385 -0.02842 -0.00485 -0.00220 0.00017 Eigenvalues --- 0.00025 0.00040 0.00160 0.01446 0.01551 Eigenvalues --- 0.02761 0.03154 0.04635 0.04804 0.04983 Eigenvalues --- 0.06014 0.06019 0.06041 0.06051 0.08019 Eigenvalues --- 0.08248 0.08532 0.09413 0.10980 0.11356 Eigenvalues --- 0.11554 0.12038 0.12980 0.13489 0.14257 Eigenvalues --- 0.14296 0.14877 0.14903 0.15035 0.15679 Eigenvalues --- 0.16441 0.17440 0.21251 0.21421 0.25502 Eigenvalues --- 0.25572 0.25874 0.25893 0.26279 0.26293 Eigenvalues --- 0.26377 0.27676 0.27695 0.28042 0.29049 Eigenvalues --- 0.33964 0.35448 0.37419 0.38221 0.50006 Eigenvalues --- 0.50085 0.55085 0.56973 0.92206 0.92761 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 A11 1 -0.54988 -0.54516 0.29500 0.28835 0.25757 A8 R7 D10 D3 R4 1 0.25737 -0.12447 0.11204 0.11082 0.10273 RFO step: Lambda0=7.077465787D-02 Lambda=-7.90720798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.19761809 RMS(Int)= 0.02762411 Iteration 2 RMS(Cart)= 0.08010903 RMS(Int)= 0.00283592 Iteration 3 RMS(Cart)= 0.00345751 RMS(Int)= 0.00187905 Iteration 4 RMS(Cart)= 0.00001182 RMS(Int)= 0.00187905 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00187905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69707 0.01452 0.00000 -0.00066 -0.00066 2.69641 R2 2.09106 -0.00445 0.00000 -0.01072 -0.01072 2.08034 R3 2.80986 -0.01122 0.00000 -0.06010 -0.06010 2.74975 R4 2.69402 0.01152 0.00000 -0.01509 -0.01509 2.67894 R5 2.08731 -0.00517 0.00000 -0.02519 -0.02519 2.06212 R6 2.82634 -0.00699 0.00000 -0.01007 -0.01007 2.81627 R7 2.71109 -0.14504 0.00000 -0.15108 -0.15108 2.56001 R8 2.03523 0.00252 0.00000 0.02915 0.02915 2.06438 R9 2.03199 0.00241 0.00000 0.02629 0.02629 2.05828 R10 2.28127 0.00139 0.00000 0.00749 0.00749 2.28876 R11 2.61381 0.00110 0.00000 0.01122 0.01122 2.62503 R12 2.28016 0.00203 0.00000 0.00471 0.00471 2.28487 R13 2.60179 -0.00139 0.00000 -0.00549 -0.00549 2.59630 R14 2.74432 -0.00020 0.00000 -0.00165 -0.00165 2.74267 R15 2.74786 0.00003 0.00000 0.00096 0.00096 2.74882 R16 2.06986 0.00000 0.00000 0.00016 0.00016 2.07002 R17 2.06901 -0.00003 0.00000 -0.00034 -0.00034 2.06867 R18 2.06780 -0.00001 0.00000 0.00003 0.00003 2.06783 R19 2.06976 -0.00002 0.00000 0.00018 0.00018 2.06994 R20 2.06855 0.00005 0.00000 0.00046 0.00046 2.06901 R21 2.06943 0.00003 0.00000 -0.00019 -0.00019 2.06924 A1 2.05540 -0.00236 0.00000 -0.02116 -0.02521 2.03018 A2 2.08890 0.00470 0.00000 0.05133 0.04832 2.13722 A3 1.95159 0.00509 0.00000 0.05040 0.04784 1.99942 A4 2.07299 0.00304 0.00000 0.06042 0.05841 2.13140 A5 2.08566 -0.00251 0.00000 -0.03854 -0.04059 2.04508 A6 1.92834 0.00616 0.00000 0.05449 0.05215 1.98049 A7 1.92815 -0.09315 0.00000 0.10605 0.10113 2.02928 A8 2.04034 0.05771 0.00000 -0.00575 -0.01101 2.02933 A9 2.31191 0.03527 0.00000 -0.08742 -0.09186 2.22006 A10 1.93286 -0.09259 0.00000 0.10156 0.09874 2.03160 A11 2.04370 0.05785 0.00000 -0.01064 -0.01413 2.02957 A12 2.30083 0.03464 0.00000 -0.10531 -0.10727 2.19356 A13 2.28937 0.00016 0.00000 0.00999 0.00999 2.29936 A14 1.86807 -0.00036 0.00000 0.00053 0.00053 1.86860 A15 2.12533 0.00022 0.00000 -0.01059 -0.01059 2.11473 A16 2.25068 0.00019 0.00000 0.00607 0.00600 2.25668 A17 1.89038 -0.00100 0.00000 -0.00837 -0.00845 1.88194 A18 2.14027 0.00088 0.00000 0.00357 0.00350 2.14377 A19 2.03701 -0.00057 0.00000 -0.00693 -0.00693 2.03009 A20 2.03462 -0.00038 0.00000 -0.00086 -0.00086 2.03375 A21 1.92558 0.00005 0.00000 0.00068 0.00068 1.92625 A22 1.79307 -0.00005 0.00000 -0.00023 -0.00023 1.79284 A23 1.89668 0.00001 0.00000 0.00056 0.00056 1.89724 A24 1.95523 0.00001 0.00000 -0.00003 -0.00003 1.95520 A25 1.93334 -0.00006 0.00000 -0.00136 -0.00136 1.93198 A26 1.95451 0.00005 0.00000 0.00054 0.00054 1.95505 A27 1.89196 0.00017 0.00000 0.00051 0.00051 1.89247 A28 1.79154 -0.00021 0.00000 -0.00201 -0.00201 1.78953 A29 1.92649 0.00013 0.00000 0.00044 0.00044 1.92694 A30 1.95535 -0.00012 0.00000 -0.00152 -0.00152 1.95383 A31 1.93507 0.00000 0.00000 0.00101 0.00101 1.93608 A32 1.95749 0.00004 0.00000 0.00136 0.00136 1.95885 D1 -1.99569 0.00118 0.00000 -0.23029 -0.23369 -2.22938 D2 1.24764 0.00022 0.00000 -0.09763 -0.09618 1.15146 D3 1.81629 -0.01234 0.00000 -0.37520 -0.37665 1.43965 D4 -1.22356 -0.01330 0.00000 -0.24254 -0.23914 -1.46270 D5 -0.69701 0.00511 0.00000 0.08404 0.08579 -0.61123 D6 2.41308 0.00567 0.00000 0.08128 0.08301 2.49609 D7 3.07833 -0.00500 0.00000 -0.02725 -0.02898 3.04935 D8 -0.09476 -0.00445 0.00000 -0.03002 -0.03176 -0.12652 D9 1.74711 -0.00975 0.00000 -0.36983 -0.37370 1.37341 D10 -1.46454 -0.01061 0.00000 -0.21186 -0.20899 -1.67353 D11 -2.08732 0.00292 0.00000 -0.23099 -0.23385 -2.32117 D12 0.98421 0.00207 0.00000 -0.07302 -0.06914 0.91507 D13 -0.55055 -0.00487 0.00000 -0.05100 -0.05099 -0.60154 D14 2.65602 -0.00618 0.00000 -0.07326 -0.07327 2.58275 D15 1.95047 0.00604 0.00000 0.08324 0.08325 2.03372 D16 -1.12615 0.00473 0.00000 0.06098 0.06097 -1.06518 D17 0.04938 -0.00207 0.00000 0.10893 0.10324 0.15262 D18 3.06933 -0.00109 0.00000 -0.03906 -0.03977 3.02956 D19 -3.00749 -0.00078 0.00000 -0.08879 -0.08808 -3.09557 D20 0.01246 0.00020 0.00000 -0.23678 -0.23109 -0.21863 D21 3.14147 -0.00019 0.00000 0.00195 0.00194 -3.13978 D22 -0.02801 0.00030 0.00000 -0.00007 -0.00006 -0.02807 D23 -3.08485 0.00053 0.00000 0.01972 0.01970 -3.06515 D24 0.11673 -0.00066 0.00000 -0.00098 -0.00097 0.11577 D25 0.82848 -0.00001 0.00000 0.00024 0.00024 0.82871 D26 2.91568 0.00000 0.00000 0.00039 0.00039 2.91607 D27 -1.29434 0.00003 0.00000 0.00114 0.00114 -1.29320 D28 1.29746 0.00013 0.00000 0.00204 0.00204 1.29950 D29 -2.91445 -0.00004 0.00000 -0.00048 -0.00047 -2.91493 D30 -0.82504 -0.00005 0.00000 0.00020 0.00020 -0.82483 Item Value Threshold Converged? Maximum Force 0.145040 0.000450 NO RMS Force 0.024269 0.000300 NO Maximum Displacement 0.651559 0.001800 NO RMS Displacement 0.231738 0.001200 NO Predicted change in Energy=-1.985743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276445 1.359709 -0.657414 2 6 0 1.307731 0.906591 -0.692043 3 6 0 0.871845 2.006768 0.088532 4 6 0 -0.449273 2.300023 0.026379 5 1 0 -1.926381 1.765544 -1.447851 6 1 0 1.472971 0.987577 -1.767643 7 1 0 1.651705 2.577037 0.598428 8 1 0 -0.964199 3.043705 0.633115 9 6 0 -1.782567 0.154791 -0.017611 10 6 0 2.195615 -0.089515 -0.028379 11 8 0 -1.296357 -0.583789 0.810041 12 8 0 -3.068489 -0.053419 -0.499968 13 8 0 3.045926 0.083651 0.813589 14 8 0 1.934034 -1.319989 -0.580748 15 6 0 -3.768666 -1.215570 0.015397 16 1 0 -3.681152 -1.260586 1.106373 17 1 0 -4.799755 -1.038294 -0.306759 18 1 0 -3.343997 -2.113355 -0.443972 19 6 0 2.632231 -2.455312 0.001887 20 1 0 2.171902 -2.685944 0.968703 21 1 0 2.455677 -3.246146 -0.734426 22 1 0 3.697108 -2.229119 0.119712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.623829 0.000000 3 C 2.364375 1.417633 0.000000 4 C 1.426876 2.354749 1.354701 0.000000 5 H 1.100867 3.430528 3.201364 2.154267 0.000000 6 H 2.988374 1.091228 2.201247 2.938716 3.501870 7 H 3.410731 2.138696 1.092420 2.195014 4.201009 8 H 2.144483 3.388948 2.177813 1.089193 2.624864 9 C 1.455107 3.251154 3.238362 2.526188 2.158887 10 C 3.814595 1.490307 2.482022 3.564873 4.737826 11 O 2.435366 3.355408 3.454369 3.106131 3.318790 12 O 2.287606 4.484397 4.485190 3.560340 2.347662 13 O 4.740787 2.442433 2.991774 4.212887 5.715480 14 O 4.182563 2.315664 3.555769 4.376442 5.017488 15 C 3.646355 5.547418 5.650058 4.835068 3.797650 16 H 3.969824 5.728866 5.695734 4.928424 4.331367 17 H 4.276341 6.421247 6.449473 5.493818 4.173713 18 H 4.047530 5.551593 5.918809 5.298920 4.250090 19 C 5.501528 3.679433 4.797564 5.666522 6.379522 20 H 5.559016 4.051071 4.948373 5.711252 6.515474 21 H 5.928623 4.308689 5.547872 6.306945 6.695405 22 H 6.182220 4.025015 5.091740 6.141198 7.073770 6 7 8 9 10 6 H 0.000000 7 H 2.855980 0.000000 8 H 3.991378 2.657430 0.000000 9 C 3.788756 4.247470 3.072296 0.000000 10 C 2.169649 2.792709 4.498785 3.985691 0.000000 11 O 4.096685 4.327433 3.646964 1.211160 3.625069 12 O 4.828616 5.514164 3.912045 1.389106 5.285309 13 O 3.155000 2.864807 4.987544 4.900031 1.209102 14 O 2.635557 4.081296 5.377271 4.037972 1.373900 15 C 5.958847 6.641101 5.136929 2.413207 6.069808 16 H 6.314997 6.589743 5.112018 2.621308 6.098808 17 H 6.751699 7.450592 5.679576 3.257374 7.064905 18 H 5.879717 6.931336 5.780902 2.786455 5.912356 19 C 4.040866 5.161572 6.600905 5.128689 2.405939 20 H 4.633665 5.301573 6.540384 4.967938 2.781399 21 H 4.467400 6.027631 7.288892 5.481141 3.245066 22 H 4.342353 5.245186 7.056489 5.977351 2.618075 11 12 13 14 15 11 O 0.000000 12 O 2.266686 0.000000 13 O 4.393281 6.255421 0.000000 14 O 3.593287 5.161004 2.269512 0.000000 15 C 2.672624 1.451359 6.983105 5.734726 0.000000 16 H 2.496620 2.100699 6.866314 5.863465 1.095406 17 H 3.705079 2.001148 8.004290 6.745246 1.094694 18 H 2.846919 2.079032 6.873094 5.339078 1.094249 19 C 4.426004 6.206380 2.697469 1.454613 6.519864 20 H 4.058700 6.045567 2.908374 2.079234 6.193637 21 H 4.852967 6.384739 3.719180 2.001452 6.589987 22 H 5.302675 7.133791 2.500882 2.103709 7.534982 16 17 18 19 20 16 H 0.000000 17 H 1.815937 0.000000 18 H 1.801237 1.814886 0.000000 19 C 6.519667 7.572161 6.002585 0.000000 20 H 6.025681 7.276369 5.722644 1.095367 0.000000 21 H 6.707582 7.595973 5.916402 1.094873 1.815215 22 H 7.506682 8.590496 7.064582 1.094993 1.804365 21 22 21 H 0.000000 22 H 1.817979 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 -1.430229 1.254204 -0.520997 2 6 0 1.184135 1.071650 -0.648486 3 6 0 0.664302 2.095974 0.182306 4 6 0 -0.681205 2.253046 0.169838 5 1 0 -2.144190 1.615290 -1.277163 6 1 0 1.304340 1.202878 -1.725105 7 1 0 1.398324 2.727487 0.688057 8 1 0 -1.248967 2.920235 0.817021 9 6 0 -1.788964 -0.015959 0.091645 10 6 0 2.190779 0.152275 -0.046464 11 8 0 -1.202531 -0.725917 0.878387 12 8 0 -3.062207 -0.340642 -0.358962 13 8 0 3.046487 0.385888 0.775191 14 8 0 2.038101 -1.080745 -0.632941 15 6 0 -3.622386 -1.584431 0.136650 16 1 0 -3.494465 -1.654282 1.222316 17 1 0 -4.676343 -1.504578 -0.148225 18 1 0 -3.123701 -2.418753 -0.365945 19 6 0 2.867690 -2.155575 -0.111001 20 1 0 2.465781 -2.462643 0.860599 21 1 0 2.748487 -2.936986 -0.868586 22 1 0 3.907199 -1.824433 -0.017316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3965421 0.5466656 0.4252200 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 410.5827952838 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.005802 -0.009483 -0.022682 Ang= -2.89 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) = -0.109394006877 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 0.9972 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 -0.002129918 0.012602232 0.003712034 2 6 0.008972872 0.013282762 0.002143192 3 6 0.022867704 -0.009317363 -0.004141926 4 6 -0.020882106 -0.009488712 0.003400875 5 1 -0.001316835 -0.000253827 0.002972186 6 1 -0.022001338 -0.009286589 -0.001963656 7 1 -0.003591306 -0.005162320 0.015588407 8 1 0.003106001 0.016542500 -0.013564247 9 6 0.016211798 -0.010286336 -0.008644835 10 6 0.000901276 0.001078799 -0.002671198 11 8 -0.001010400 0.000381593 0.001754732 12 8 -0.000504076 -0.000758890 -0.000400048 13 8 -0.000652453 -0.000136177 0.001362455 14 8 0.000044735 0.000559722 0.000026583 15 6 0.000015036 0.000274040 0.000119435 16 1 -0.000015094 -0.000073322 -0.000018026 17 1 0.000024017 -0.000019610 0.000013689 18 1 0.000034612 0.000015675 0.000069278 19 6 0.000144451 0.000175465 0.000390133 20 1 -0.000072320 -0.000107894 -0.000129291 21 1 -0.000142692 -0.000001652 -0.000012113 22 1 -0.000003965 -0.000020097 -0.000007658 ------------------------------------------------------------------- Cartesian Forces: Max 0.022867704 RMS 0.007175872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032408882 RMS 0.007711490 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.33803 -0.03823 -0.00448 -0.00174 0.00017 Eigenvalues --- 0.00026 0.00040 0.00161 0.01446 0.01551 Eigenvalues --- 0.02758 0.03142 0.04481 0.04753 0.04916 Eigenvalues --- 0.06014 0.06019 0.06041 0.06051 0.07929 Eigenvalues --- 0.08231 0.08503 0.09345 0.10971 0.11356 Eigenvalues --- 0.11544 0.12024 0.12964 0.13491 0.14256 Eigenvalues --- 0.14296 0.14877 0.14903 0.14991 0.15668 Eigenvalues --- 0.16432 0.17443 0.21251 0.21421 0.25500 Eigenvalues --- 0.25569 0.25874 0.25893 0.26279 0.26297 Eigenvalues --- 0.27083 0.27676 0.27695 0.28044 0.33935 Eigenvalues --- 0.35199 0.35971 0.37420 0.38282 0.50005 Eigenvalues --- 0.50085 0.55067 0.56968 0.92206 0.92761 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 A11 1 0.53416 0.53039 -0.29030 -0.28442 -0.24721 A8 R7 D3 D9 D10 1 -0.24533 0.15669 -0.15137 -0.13968 -0.12935 RFO step: Lambda0=4.143257971D-03 Lambda=-7.13400392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.23824139 RMS(Int)= 0.04190447 Iteration 2 RMS(Cart)= 0.09092085 RMS(Int)= 0.00307983 Iteration 3 RMS(Cart)= 0.00623874 RMS(Int)= 0.00151091 Iteration 4 RMS(Cart)= 0.00001760 RMS(Int)= 0.00151090 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00151090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69641 -0.00759 0.00000 -0.02407 -0.02407 2.67234 R2 2.08034 -0.00145 0.00000 0.00059 0.00059 2.08093 R3 2.74975 0.00041 0.00000 -0.00625 -0.00625 2.74351 R4 2.67894 -0.00777 0.00000 -0.03223 -0.03223 2.64671 R5 2.06212 -0.00209 0.00000 -0.01217 -0.01217 2.04995 R6 2.81627 -0.00137 0.00000 0.01256 0.01256 2.82883 R7 2.56001 0.00873 0.00000 0.18902 0.18902 2.74903 R8 2.06438 0.00202 0.00000 0.00037 0.00037 2.06474 R9 2.05828 0.00227 0.00000 -0.00072 -0.00072 2.05756 R10 2.28876 0.00056 0.00000 0.00193 0.00193 2.29069 R11 2.62503 0.00057 0.00000 0.00386 0.00386 2.62889 R12 2.28487 0.00047 0.00000 0.00034 0.00034 2.28521 R13 2.59630 -0.00064 0.00000 -0.00338 -0.00338 2.59291 R14 2.74267 -0.00012 0.00000 -0.00077 -0.00077 2.74190 R15 2.74882 0.00003 0.00000 0.00090 0.00090 2.74972 R16 2.07002 -0.00002 0.00000 0.00007 0.00007 2.07009 R17 2.06867 -0.00003 0.00000 -0.00028 -0.00028 2.06839 R18 2.06783 -0.00003 0.00000 -0.00013 -0.00013 2.06770 R19 2.06994 -0.00006 0.00000 0.00041 0.00041 2.07035 R20 2.06901 0.00003 0.00000 0.00008 0.00008 2.06909 R21 2.06924 -0.00001 0.00000 -0.00039 -0.00039 2.06885 A1 2.03018 -0.00128 0.00000 -0.01266 -0.01476 2.01542 A2 2.13722 0.00362 0.00000 0.03906 0.03728 2.17450 A3 1.99942 0.00232 0.00000 0.02208 0.02042 2.01984 A4 2.13140 0.00283 0.00000 0.05407 0.05260 2.18400 A5 2.04508 -0.00088 0.00000 -0.03039 -0.03207 2.01300 A6 1.98049 0.00293 0.00000 0.02885 0.02691 2.00741 A7 2.02928 -0.03214 0.00000 -0.09570 -0.09573 1.93355 A8 2.02933 0.02132 0.00000 0.09602 0.09601 2.12533 A9 2.22006 0.01098 0.00000 0.00124 0.00120 2.22126 A10 2.03160 -0.03241 0.00000 -0.08151 -0.08842 1.94318 A11 2.02957 0.02112 0.00000 0.09938 0.09253 2.12210 A12 2.19356 0.01197 0.00000 0.03087 0.02388 2.21745 A13 2.29936 0.00046 0.00000 0.00911 0.00906 2.30842 A14 1.86860 0.00039 0.00000 -0.00284 -0.00288 1.86572 A15 2.11473 -0.00088 0.00000 -0.00677 -0.00681 2.10793 A16 2.25668 0.00010 0.00000 0.00692 0.00685 2.26353 A17 1.88194 -0.00014 0.00000 -0.00745 -0.00752 1.87442 A18 2.14377 0.00008 0.00000 0.00137 0.00129 2.14506 A19 2.03009 -0.00028 0.00000 -0.00430 -0.00430 2.02578 A20 2.03375 -0.00009 0.00000 -0.00038 -0.00038 2.03337 A21 1.92625 0.00009 0.00000 0.00069 0.00069 1.92694 A22 1.79284 0.00003 0.00000 -0.00013 -0.00013 1.79271 A23 1.89724 -0.00003 0.00000 0.00026 0.00026 1.89749 A24 1.95520 -0.00002 0.00000 -0.00014 -0.00014 1.95506 A25 1.93198 -0.00008 0.00000 -0.00097 -0.00097 1.93101 A26 1.95505 0.00002 0.00000 0.00041 0.00041 1.95546 A27 1.89247 0.00003 0.00000 -0.00102 -0.00102 1.89146 A28 1.78953 -0.00019 0.00000 -0.00168 -0.00168 1.78785 A29 1.92694 0.00010 0.00000 0.00023 0.00022 1.92716 A30 1.95383 -0.00012 0.00000 -0.00126 -0.00126 1.95257 A31 1.93608 0.00008 0.00000 0.00183 0.00183 1.93790 A32 1.95885 0.00008 0.00000 0.00154 0.00154 1.96039 D1 -2.22938 -0.00404 0.00000 -0.16507 -0.16362 -2.39299 D2 1.15146 -0.00861 0.00000 -0.37051 -0.37264 0.77882 D3 1.43965 -0.01438 0.00000 -0.27210 -0.26997 1.16967 D4 -1.46270 -0.01895 0.00000 -0.47755 -0.47900 -1.94170 D5 -0.61123 0.00611 0.00000 0.07713 0.07783 -0.53339 D6 2.49609 0.00507 0.00000 0.05950 0.06014 2.55623 D7 3.04935 -0.00306 0.00000 -0.01850 -0.01914 3.03022 D8 -0.12652 -0.00410 0.00000 -0.03613 -0.03682 -0.16334 D9 1.37341 -0.01450 0.00000 -0.30954 -0.31000 1.06341 D10 -1.67353 -0.01684 0.00000 -0.32586 -0.32655 -2.00009 D11 -2.32117 -0.00384 0.00000 -0.19643 -0.19574 -2.51691 D12 0.91507 -0.00618 0.00000 -0.21276 -0.21229 0.70278 D13 -0.60154 -0.00377 0.00000 -0.03128 -0.03097 -0.63251 D14 2.58275 -0.00495 0.00000 -0.05373 -0.05345 2.52930 D15 2.03372 0.00608 0.00000 0.08222 0.08193 2.11565 D16 -1.06518 0.00491 0.00000 0.05977 0.05945 -1.00572 D17 0.15262 -0.00333 0.00000 0.02459 0.02628 0.17890 D18 3.02956 0.00225 0.00000 0.26015 0.25867 -2.99495 D19 -3.09557 -0.00046 0.00000 0.04796 0.04943 -3.04614 D20 -0.21863 0.00511 0.00000 0.28351 0.28183 0.06320 D21 -3.13978 0.00069 0.00000 0.01155 0.01148 -3.12830 D22 -0.02807 -0.00019 0.00000 -0.00346 -0.00339 -0.03146 D23 -3.06515 0.00082 0.00000 0.02505 0.02502 -3.04013 D24 0.11577 -0.00026 0.00000 0.00419 0.00423 0.11999 D25 0.82871 0.00000 0.00000 0.00071 0.00071 0.82943 D26 2.91607 0.00004 0.00000 0.00080 0.00080 2.91687 D27 -1.29320 0.00006 0.00000 0.00132 0.00132 -1.29188 D28 1.29950 0.00016 0.00000 0.00285 0.00284 1.30235 D29 -2.91493 -0.00006 0.00000 0.00014 0.00014 -2.91479 D30 -0.82483 -0.00002 0.00000 0.00110 0.00110 -0.82373 Item Value Threshold Converged? Maximum Force 0.032409 0.000450 NO RMS Force 0.007711 0.000300 NO Maximum Displacement 0.946319 0.001800 NO RMS Displacement 0.322970 0.001200 NO Predicted change in Energy=-6.001024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282713 1.539354 -0.582553 2 6 0 1.112630 0.908866 -0.630241 3 6 0 0.907362 2.040057 0.169689 4 6 0 -0.474290 2.487583 0.086108 5 1 0 -1.999838 1.955428 -1.307267 6 1 0 0.974402 0.871227 -1.705530 7 1 0 1.729501 2.526579 0.699965 8 1 0 -0.892067 3.406483 0.494273 9 6 0 -1.599586 0.218665 -0.069620 10 6 0 2.072368 -0.099443 -0.079709 11 8 0 -0.987776 -0.547430 0.643241 12 8 0 -2.887182 -0.084243 -0.500474 13 8 0 3.088585 0.067364 0.554202 14 8 0 1.616228 -1.341308 -0.443569 15 6 0 -3.414687 -1.368757 -0.079733 16 1 0 -3.246826 -1.517928 0.992447 17 1 0 -4.478978 -1.282625 -0.320344 18 1 0 -2.924992 -2.156576 -0.660051 19 6 0 2.334972 -2.482680 0.102294 20 1 0 2.062546 -2.589539 1.158071 21 1 0 1.954907 -3.312117 -0.503034 22 1 0 3.414900 -2.344603 -0.012825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477389 0.000000 3 C 2.369177 1.400577 0.000000 4 C 1.414141 2.350280 1.454725 0.000000 5 H 1.101180 3.352777 3.261959 2.133538 0.000000 6 H 2.608072 1.084789 2.210679 2.814477 3.190644 7 H 3.419488 2.183340 1.092616 2.288019 4.273542 8 H 2.190509 3.394323 2.282634 1.088813 2.564813 9 C 1.451801 2.854258 3.107978 2.537426 2.169866 10 C 3.767635 1.496954 2.448857 3.633960 4.723585 11 O 2.438078 2.855566 3.242050 3.128157 3.330623 12 O 2.284102 4.123299 4.400038 3.574971 2.366126 13 O 4.750496 2.452638 2.965992 4.332511 5.737762 14 O 4.089179 2.313383 3.508875 4.394454 4.968941 15 C 3.640776 5.097767 5.510203 4.852298 3.815605 16 H 3.960472 5.246647 5.531136 4.955051 4.348318 17 H 4.271817 6.013713 6.347677 5.515179 4.195848 18 H 4.045119 5.069538 5.743443 5.303858 4.264197 19 C 5.452836 3.678766 4.743181 5.709267 6.361938 20 H 5.591805 4.042182 4.872834 5.775968 6.575529 21 H 5.833119 4.306078 5.495059 6.315426 6.635799 22 H 6.121869 4.033201 5.054335 6.203677 7.034575 6 7 8 9 10 6 H 0.000000 7 H 3.016085 0.000000 8 H 3.840620 2.772933 0.000000 9 C 3.118887 4.123293 3.313720 0.000000 10 C 2.188840 2.760696 4.626970 3.685722 0.000000 11 O 3.373345 4.103211 3.957875 1.212181 3.176135 12 O 4.156551 5.437941 4.141880 1.391147 4.977390 13 O 3.197241 2.813556 5.196046 4.731912 1.209283 14 O 2.626746 4.034979 5.450927 3.593718 1.372110 15 C 5.188916 6.499557 5.431023 2.411349 5.631957 16 H 5.550307 6.419300 5.481140 2.618615 5.608516 17 H 6.024714 7.355017 5.959636 3.256936 6.661679 18 H 5.046375 6.741357 6.034308 2.783358 5.435274 19 C 4.045747 5.080993 6.726788 4.775727 2.404560 20 H 4.621814 5.147373 6.717339 4.775400 2.780787 21 H 4.461810 5.965600 7.364745 5.028786 3.242572 22 H 4.377539 5.203562 7.202923 5.631930 2.616794 11 12 13 14 15 11 O 0.000000 12 O 2.265031 0.000000 13 O 4.123423 6.070018 0.000000 14 O 2.931251 4.675911 2.268863 0.000000 15 C 2.662173 1.450951 6.690057 5.044129 0.000000 16 H 2.483369 2.100860 6.545429 5.073720 1.095445 17 H 3.695606 2.000595 7.736622 6.096734 1.094544 18 H 2.835618 2.078812 6.525598 4.618897 1.094180 19 C 3.883101 5.778124 2.697199 1.455092 5.859398 20 H 3.706713 5.790257 2.911451 2.079070 5.746525 21 H 4.197240 5.819364 3.718046 2.000582 5.726114 22 H 4.800397 6.712918 2.499117 2.104130 6.899276 16 17 18 19 20 16 H 0.000000 17 H 1.815761 0.000000 18 H 1.800611 1.814956 0.000000 19 C 5.734073 6.931715 5.324917 0.000000 20 H 5.418968 6.832662 5.326215 1.095583 0.000000 21 H 5.702070 6.748859 5.017305 1.094914 1.814657 22 H 6.787677 7.970927 6.375617 1.094789 1.805506 21 22 21 H 0.000000 22 H 1.818782 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 -1.502907 1.376761 -0.415081 2 6 0 0.945328 1.049379 -0.605923 3 6 0 0.647701 2.134062 0.228641 4 6 0 -0.781041 2.407781 0.229668 5 1 0 -2.305472 1.711515 -1.090675 6 1 0 0.752458 1.011184 -1.672746 7 1 0 1.432219 2.710804 0.724333 8 1 0 -1.285139 3.261396 0.679934 9 6 0 -1.625349 0.019320 0.085006 10 6 0 2.051392 0.159810 -0.130359 11 8 0 -0.884695 -0.675603 0.746744 12 8 0 -2.888048 -0.434554 -0.282255 13 8 0 3.073405 0.441874 0.451271 14 8 0 1.731885 -1.123419 -0.496316 15 6 0 -3.228829 -1.780861 0.137968 16 1 0 -2.983770 -1.924282 1.195974 17 1 0 -4.307474 -1.823909 -0.042864 18 1 0 -2.679311 -2.492884 -0.485155 19 6 0 2.615296 -2.174861 -0.015330 20 1 0 2.417989 -2.330722 1.051009 21 1 0 2.306782 -3.035792 -0.617370 22 1 0 3.661794 -1.902027 -0.185528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3422258 0.6415670 0.4608982 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 417.6035308530 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.005898 -0.013931 -0.008996 Ang= 2.02 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) = -0.142184656523 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9964 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 -0.002145134 0.040202133 0.019723967 2 6 0.031227160 0.025831879 0.015412591 3 6 -0.031742507 -0.007458558 -0.014542010 4 6 0.020150880 -0.032527061 -0.016733683 5 1 -0.004287204 -0.002553814 0.004268647 6 1 -0.019468850 -0.007697936 0.003518917 7 1 -0.009441253 -0.008163000 0.011297124 8 1 0.008015516 0.003116210 -0.012139014 9 6 0.010757407 -0.013674074 -0.005909107 10 6 -0.001483117 0.001350183 -0.006863835 11 8 -0.004435831 0.002166016 0.001220860 12 8 0.001423560 -0.000249038 -0.000058309 13 8 -0.000405377 0.000499985 0.001401064 14 8 0.002514051 -0.000810956 -0.000460350 15 6 -0.000389511 -0.000067449 0.000134427 16 1 -0.000029028 -0.000034330 0.000019541 17 1 -0.000077204 -0.000047509 -0.000010012 18 1 0.000058263 -0.000047176 0.000016668 19 6 -0.000211083 0.000276850 -0.000077172 20 1 -0.000015819 -0.000043584 -0.000402380 21 1 0.000044134 -0.000021804 0.000162282 22 1 -0.000059052 -0.000046968 0.000019785 ------------------------------------------------------------------- Cartesian Forces: Max 0.040202133 RMS 0.011237040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028182227 RMS 0.007096920 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.33734 -0.01324 -0.00230 0.00017 0.00026 Eigenvalues --- 0.00040 0.00149 0.01368 0.01538 0.01670 Eigenvalues --- 0.02848 0.03138 0.04700 0.04901 0.06014 Eigenvalues --- 0.06018 0.06037 0.06050 0.06427 0.08040 Eigenvalues --- 0.08312 0.08490 0.09745 0.10957 0.11355 Eigenvalues --- 0.11524 0.12014 0.12938 0.13486 0.14258 Eigenvalues --- 0.14297 0.14877 0.14903 0.15086 0.15777 Eigenvalues --- 0.16429 0.17462 0.21252 0.21421 0.25498 Eigenvalues --- 0.25568 0.25874 0.25893 0.26280 0.26297 Eigenvalues --- 0.27098 0.27676 0.27695 0.28045 0.33985 Eigenvalues --- 0.35547 0.36708 0.37418 0.38344 0.50012 Eigenvalues --- 0.50102 0.55742 0.56988 0.92210 0.92762 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 A11 1 -0.51354 -0.50957 0.28284 0.27842 0.23144 A8 R7 D3 D9 D10 1 0.23087 -0.18138 0.17769 0.17385 0.16719 RFO step: Lambda0=4.243104350D-03 Lambda=-2.15176548D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.17407620 RMS(Int)= 0.05075529 Iteration 2 RMS(Cart)= 0.05267882 RMS(Int)= 0.00984452 Iteration 3 RMS(Cart)= 0.01705533 RMS(Int)= 0.00416419 Iteration 4 RMS(Cart)= 0.00036306 RMS(Int)= 0.00416296 Iteration 5 RMS(Cart)= 0.00000158 RMS(Int)= 0.00416296 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00416296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67234 -0.02691 0.00000 -0.03834 -0.03834 2.63400 R2 2.08093 -0.00098 0.00000 0.01386 0.01386 2.09479 R3 2.74351 0.00766 0.00000 0.06051 0.06051 2.80402 R4 2.64671 -0.02110 0.00000 -0.01148 -0.01148 2.63523 R5 2.04995 -0.00074 0.00000 0.01713 0.01713 2.06709 R6 2.82883 -0.00285 0.00000 -0.00188 -0.00188 2.82695 R7 2.74903 -0.02818 0.00000 -0.17796 -0.17796 2.57107 R8 2.06474 -0.00526 0.00000 -0.02811 -0.02811 2.03664 R9 2.05756 -0.00500 0.00000 -0.02156 -0.02156 2.03600 R10 2.29069 -0.00289 0.00000 -0.01111 -0.01111 2.27958 R11 2.62889 -0.00085 0.00000 -0.00776 -0.00776 2.62113 R12 2.28521 0.00046 0.00000 0.00222 0.00222 2.28744 R13 2.59291 0.00003 0.00000 0.00102 0.00102 2.59393 R14 2.74190 0.00038 0.00000 0.00230 0.00230 2.74420 R15 2.74972 -0.00036 0.00000 -0.00191 -0.00191 2.74781 R16 2.07009 0.00002 0.00000 -0.00009 -0.00009 2.07000 R17 2.06839 0.00007 0.00000 0.00046 0.00046 2.06885 R18 2.06770 0.00005 0.00000 0.00019 0.00019 2.06789 R19 2.07035 -0.00038 0.00000 -0.00207 -0.00207 2.06828 R20 2.06909 -0.00009 0.00000 -0.00029 -0.00029 2.06880 R21 2.06885 -0.00007 0.00000 0.00044 0.00044 2.06929 A1 2.01542 0.00246 0.00000 0.02911 0.02780 2.04322 A2 2.17450 0.00242 0.00000 0.01840 0.01765 2.19214 A3 2.01984 -0.00325 0.00000 -0.07655 -0.07700 1.94284 A4 2.18400 -0.00098 0.00000 -0.03349 -0.03398 2.15001 A5 2.01300 0.00475 0.00000 0.05166 0.05117 2.06417 A6 2.00741 -0.00131 0.00000 -0.04417 -0.04472 1.96269 A7 1.93355 0.01585 0.00000 -0.10213 -0.11543 1.81812 A8 2.12533 -0.00355 0.00000 0.07651 0.06283 2.18817 A9 2.22126 -0.01246 0.00000 0.04746 0.03444 2.25570 A10 1.94318 0.02028 0.00000 -0.07194 -0.08883 1.85435 A11 2.12210 -0.00606 0.00000 0.04834 0.03102 2.15312 A12 2.21745 -0.01423 0.00000 0.03314 0.01627 2.23372 A13 2.30842 0.00261 0.00000 0.01873 0.01839 2.32681 A14 1.86572 -0.00101 0.00000 -0.02420 -0.02452 1.84120 A15 2.10793 -0.00168 0.00000 0.00338 0.00307 2.11099 A16 2.26353 -0.00206 0.00000 -0.01302 -0.01313 2.25040 A17 1.87442 0.00299 0.00000 0.02388 0.02377 1.89819 A18 2.14506 -0.00095 0.00000 -0.01135 -0.01146 2.13360 A19 2.02578 0.00064 0.00000 0.00558 0.00558 2.03136 A20 2.03337 0.00043 0.00000 0.00022 0.00022 2.03359 A21 1.92694 0.00004 0.00000 -0.00042 -0.00042 1.92652 A22 1.79271 0.00008 0.00000 -0.00060 -0.00060 1.79211 A23 1.89749 -0.00001 0.00000 -0.00039 -0.00039 1.89710 A24 1.95506 -0.00004 0.00000 0.00010 0.00010 1.95516 A25 1.93101 -0.00005 0.00000 0.00122 0.00122 1.93223 A26 1.95546 -0.00001 0.00000 -0.00009 -0.00009 1.95537 A27 1.89146 -0.00006 0.00000 0.00133 0.00133 1.89278 A28 1.78785 0.00016 0.00000 0.00088 0.00088 1.78873 A29 1.92716 0.00009 0.00000 0.00028 0.00028 1.92744 A30 1.95257 -0.00017 0.00000 -0.00055 -0.00055 1.95202 A31 1.93790 0.00003 0.00000 -0.00071 -0.00071 1.93720 A32 1.96039 -0.00004 0.00000 -0.00099 -0.00099 1.95940 D1 -2.39299 -0.00572 0.00000 0.06006 0.05858 -2.33442 D2 0.77882 -0.00515 0.00000 -0.25753 -0.25756 0.52126 D3 1.16967 -0.00936 0.00000 0.15722 0.15725 1.32693 D4 -1.94170 -0.00879 0.00000 -0.16037 -0.15888 -2.10058 D5 -0.53339 0.00536 0.00000 0.01660 0.01767 -0.51572 D6 2.55623 0.00334 0.00000 -0.03239 -0.03150 2.52473 D7 3.03022 0.00048 0.00000 0.09121 0.09032 3.12054 D8 -0.16334 -0.00155 0.00000 0.04222 0.04114 -0.12220 D9 1.06341 -0.01542 0.00000 0.00930 0.00954 1.07295 D10 -2.00009 -0.01297 0.00000 -0.27141 -0.27185 -2.27194 D11 -2.51691 -0.00910 0.00000 -0.06803 -0.06758 -2.58449 D12 0.70278 -0.00665 0.00000 -0.34873 -0.34897 0.35381 D13 -0.63251 -0.00138 0.00000 0.10265 0.10266 -0.52985 D14 2.52930 -0.00062 0.00000 0.13015 0.13013 2.65943 D15 2.11565 0.00417 0.00000 0.03302 0.03304 2.14870 D16 -1.00572 0.00494 0.00000 0.06052 0.06051 -0.94521 D17 0.17890 0.00605 0.00000 -0.01948 -0.01612 0.16277 D18 -2.99495 0.00567 0.00000 0.31967 0.31962 -2.67533 D19 -3.04614 0.00404 0.00000 0.28147 0.28152 -2.76462 D20 0.06320 0.00365 0.00000 0.62061 0.61726 0.68046 D21 -3.12830 0.00107 0.00000 0.03015 0.02990 -3.09840 D22 -0.03146 -0.00052 0.00000 -0.01136 -0.01111 -0.04257 D23 -3.04013 -0.00036 0.00000 -0.02823 -0.02826 -3.06839 D24 0.11999 0.00036 0.00000 -0.00296 -0.00293 0.11706 D25 0.82943 0.00003 0.00000 0.00168 0.00168 0.83111 D26 2.91687 0.00005 0.00000 0.00126 0.00126 2.91813 D27 -1.29188 0.00008 0.00000 0.00068 0.00068 -1.29120 D28 1.30235 0.00010 0.00000 0.00116 0.00116 1.30351 D29 -2.91479 -0.00004 0.00000 0.00155 0.00155 -2.91325 D30 -0.82373 0.00005 0.00000 0.00101 0.00101 -0.82272 Item Value Threshold Converged? Maximum Force 0.028182 0.000450 NO RMS Force 0.007097 0.000300 NO Maximum Displacement 0.690598 0.001800 NO RMS Displacement 0.223044 0.001200 NO Predicted change in Energy=-1.752100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067916 1.455583 -0.569457 2 6 0 0.977064 0.966527 -0.515358 3 6 0 0.867468 2.138478 0.232410 4 6 0 -0.429784 2.515924 0.071863 5 1 0 -1.724247 1.706110 -1.426935 6 1 0 0.808568 0.927487 -1.595452 7 1 0 1.602395 2.503913 0.930885 8 1 0 -0.843243 3.509206 0.128824 9 6 0 -1.478047 0.180616 0.069279 10 6 0 1.932179 -0.085578 -0.047684 11 8 0 -1.043194 -0.458419 0.995404 12 8 0 -2.665962 -0.178740 -0.550080 13 8 0 2.970023 0.045598 0.561318 14 8 0 1.483560 -1.310434 -0.475041 15 6 0 -3.311834 -1.382757 -0.058155 16 1 0 -3.360308 -1.369799 1.036093 17 1 0 -4.305658 -1.325655 -0.513798 18 1 0 -2.748115 -2.252067 -0.410250 19 6 0 2.240347 -2.469999 -0.031159 20 1 0 2.009288 -2.651532 1.023146 21 1 0 1.853708 -3.265916 -0.675775 22 1 0 3.313176 -2.304187 -0.174740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103341 0.000000 3 C 2.203417 1.394502 0.000000 4 C 1.393853 2.173633 1.360553 0.000000 5 H 1.108514 2.945342 3.107629 2.139586 0.000000 6 H 2.202894 1.093855 2.193410 2.614687 2.655147 7 H 3.237373 2.201412 1.077742 2.206313 4.154799 8 H 2.180697 3.192758 2.194575 1.077405 2.539234 9 C 1.483824 2.643298 3.059620 2.559790 2.150908 10 C 3.412916 1.495957 2.481630 3.515817 4.299062 11 O 2.472409 2.897294 3.313104 3.174258 3.319148 12 O 2.285856 3.818963 4.297315 3.556475 2.282183 13 O 4.423987 2.445246 2.984805 4.230929 5.361588 14 O 3.764278 2.332963 3.574220 4.312888 4.505071 15 C 3.654145 4.911498 5.472667 4.850033 3.732973 16 H 3.976888 5.165095 5.552297 4.961507 4.266663 17 H 4.268649 5.758581 6.270429 5.488454 4.085230 18 H 4.073707 4.924160 5.723839 5.323610 4.212970 19 C 5.161837 3.693243 4.815841 5.656822 5.925039 20 H 5.373450 4.064829 4.987305 5.792806 6.239489 21 H 5.553354 4.325253 5.568208 6.261228 6.171471 22 H 5.786678 4.033734 5.087684 6.107702 6.559429 6 7 8 9 10 6 H 0.000000 7 H 3.081828 0.000000 8 H 3.516658 2.763162 0.000000 9 C 2.925363 3.953378 3.389105 0.000000 10 C 2.164345 2.787798 4.544953 3.422598 0.000000 11 O 3.473080 3.972243 4.066078 1.206304 3.174884 12 O 3.793269 5.254404 4.169431 1.387041 4.626444 13 O 3.178250 2.837305 5.169587 4.477238 1.210459 14 O 2.592147 4.066939 5.385870 3.360153 1.372649 15 C 4.967717 6.343032 5.482718 2.413120 5.402079 16 H 5.438940 6.296438 5.564480 2.623246 5.552856 17 H 5.692269 7.187336 5.981401 3.256411 6.376964 18 H 4.915715 6.583687 6.091913 2.785851 5.170134 19 C 4.004986 5.106106 6.729414 4.567526 2.404310 20 H 4.594362 5.172300 6.847732 4.592649 2.781500 21 H 4.418456 5.994618 7.336430 4.851214 3.242716 22 H 4.328418 5.221782 7.152867 5.402740 2.616395 11 12 13 14 15 11 O 0.000000 12 O 2.258344 0.000000 13 O 4.067969 5.748900 0.000000 14 O 3.045097 4.301731 2.263280 0.000000 15 C 2.666667 1.452171 6.471914 4.814023 0.000000 16 H 2.490238 2.101591 6.503987 5.074455 1.095398 17 H 3.697764 2.001334 7.481426 5.789367 1.094786 18 H 2.846013 2.079661 6.238615 4.335660 1.094280 19 C 3.985213 5.439762 2.685458 1.454080 5.657697 20 H 3.758744 5.517944 2.900139 2.078340 5.576140 21 H 4.366568 5.474840 3.707113 2.000304 5.532681 22 H 4.873813 6.356767 2.486167 2.103621 6.689796 16 17 18 19 20 16 H 0.000000 17 H 1.815984 0.000000 18 H 1.801412 1.815186 0.000000 19 C 5.806616 6.662780 5.007590 0.000000 20 H 5.520468 6.633150 4.984685 1.094486 0.000000 21 H 5.806178 6.459770 4.719658 1.094762 1.813286 22 H 6.846501 7.688895 6.066089 1.095021 1.804356 21 22 21 H 0.000000 22 H 1.818243 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 -1.249895 1.330274 -0.487101 2 6 0 0.835930 1.062061 -0.525030 3 6 0 0.635217 2.215795 0.232101 4 6 0 -0.700676 2.452739 0.130359 5 1 0 -1.966377 1.509220 -1.313802 6 1 0 0.625053 1.005060 -1.596851 7 1 0 1.357135 2.657648 0.899280 8 1 0 -1.214678 3.396285 0.209891 9 6 0 -1.493283 0.018973 0.163273 10 6 0 1.917392 0.117885 -0.104481 11 8 0 -0.952386 -0.569867 1.066527 12 8 0 -2.662324 -0.465118 -0.404954 13 8 0 2.961214 0.359095 0.458959 14 8 0 1.583389 -1.147908 -0.517246 15 6 0 -3.153917 -1.731039 0.109421 16 1 0 -3.155160 -1.723103 1.204789 17 1 0 -4.167303 -1.780320 -0.301893 18 1 0 -2.516890 -2.535358 -0.270995 19 6 0 2.478243 -2.220082 -0.112243 20 1 0 2.314590 -2.425004 0.950360 21 1 0 2.150525 -3.052816 -0.742844 22 1 0 3.519916 -1.940855 -0.302033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2919028 0.7032126 0.4951111 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 422.5705841831 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.006433 0.003260 0.008344 Ang= 1.26 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) = -0.140706144958 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9964 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 -0.028972556 -0.020406655 -0.002962213 2 6 0.026095757 -0.012616654 -0.021003065 3 6 0.023145286 -0.003960585 0.028808880 4 6 -0.017405115 0.034635362 -0.008880323 5 1 0.002380629 -0.001957510 -0.000438618 6 1 -0.001054901 -0.001843034 -0.002423994 7 1 0.003230700 0.002142196 0.001748494 8 1 -0.001651432 0.003690201 0.003266429 9 6 -0.000277199 0.003594413 0.003429103 10 6 -0.003168088 -0.000560191 0.001406307 11 8 0.000832297 0.000148016 0.001201874 12 8 0.000076933 -0.002145046 -0.001188510 13 8 -0.003300220 0.001101570 -0.000730538 14 8 0.000173787 -0.001009438 -0.001119176 15 6 -0.000031205 -0.000251080 -0.000739739 16 1 0.000057086 0.000139500 -0.000007968 17 1 -0.000021515 -0.000047370 0.000023587 18 1 -0.000043502 -0.000052798 0.000068034 19 6 -0.000104372 -0.000575632 -0.000729497 20 1 -0.000102132 0.000091316 0.000233202 21 1 0.000160966 -0.000145033 0.000033191 22 1 -0.000021203 0.000028453 0.000004540 ------------------------------------------------------------------- Cartesian Forces: Max 0.034635362 RMS 0.009240624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048506721 RMS 0.008435225 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.33122 -0.00839 -0.00347 0.00017 0.00030 Eigenvalues --- 0.00040 0.00117 0.01437 0.01551 0.02357 Eigenvalues --- 0.02849 0.03168 0.04713 0.04903 0.06014 Eigenvalues --- 0.06018 0.06037 0.06050 0.06430 0.07769 Eigenvalues --- 0.08071 0.08537 0.09838 0.10967 0.11356 Eigenvalues --- 0.11533 0.12038 0.13011 0.13483 0.14264 Eigenvalues --- 0.14297 0.14877 0.14904 0.15546 0.16033 Eigenvalues --- 0.16739 0.17472 0.21253 0.21425 0.25500 Eigenvalues --- 0.25570 0.25874 0.25893 0.26280 0.26297 Eigenvalues --- 0.27125 0.27676 0.27695 0.28044 0.33988 Eigenvalues --- 0.35630 0.37417 0.37483 0.38529 0.50015 Eigenvalues --- 0.50112 0.56955 0.58432 0.92215 0.92766 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 A11 1 -0.51419 -0.50365 0.27698 0.27525 0.23052 A8 D10 D4 D9 R7 1 0.22899 0.19115 0.17253 0.16853 -0.16360 RFO step: Lambda0=2.009678492D-03 Lambda=-1.73873935D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.25377000 RMS(Int)= 0.05590069 Iteration 2 RMS(Cart)= 0.14980625 RMS(Int)= 0.01265739 Iteration 3 RMS(Cart)= 0.02647592 RMS(Int)= 0.00371689 Iteration 4 RMS(Cart)= 0.00051037 RMS(Int)= 0.00370785 Iteration 5 RMS(Cart)= 0.00001183 RMS(Int)= 0.00370785 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00370785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.02814 0.00000 0.10551 0.10551 2.73951 R2 2.09479 -0.00151 0.00000 -0.02525 -0.02525 2.06954 R3 2.80402 -0.00016 0.00000 -0.00192 -0.00192 2.80210 R4 2.63523 0.02756 0.00000 0.08984 0.08984 2.72507 R5 2.06709 0.00262 0.00000 0.00361 0.00361 2.07070 R6 2.82695 -0.00359 0.00000 -0.02382 -0.02382 2.80313 R7 2.57107 0.04851 0.00000 0.06447 0.06447 2.63555 R8 2.03664 0.00406 0.00000 0.00235 0.00235 2.03899 R9 2.03600 0.00421 0.00000 -0.00455 -0.00455 2.03145 R10 2.27958 0.00114 0.00000 0.00226 0.00226 2.28185 R11 2.62113 0.00140 0.00000 -0.00266 -0.00266 2.61847 R12 2.28744 -0.00308 0.00000 -0.00534 -0.00534 2.28209 R13 2.59393 0.00189 0.00000 0.01483 0.01483 2.60876 R14 2.74420 -0.00003 0.00000 -0.00034 -0.00034 2.74387 R15 2.74781 0.00030 0.00000 -0.00199 -0.00199 2.74583 R16 2.07000 -0.00001 0.00000 0.00024 0.00024 2.07024 R17 2.06885 0.00001 0.00000 0.00027 0.00027 2.06912 R18 2.06789 0.00000 0.00000 -0.00018 -0.00018 2.06771 R19 2.06828 0.00023 0.00000 0.00053 0.00053 2.06881 R20 2.06880 0.00003 0.00000 -0.00045 -0.00045 2.06835 R21 2.06929 -0.00002 0.00000 0.00083 0.00083 2.07012 A1 2.04322 0.00573 0.00000 0.05789 0.05798 2.10120 A2 2.19214 -0.00793 0.00000 -0.09589 -0.09569 2.09645 A3 1.94284 0.00225 0.00000 0.03198 0.03227 1.97511 A4 2.15001 -0.00074 0.00000 -0.01022 -0.01041 2.13960 A5 2.06417 0.00381 0.00000 0.00983 0.00971 2.07388 A6 1.96269 -0.00146 0.00000 0.01311 0.01302 1.97571 A7 1.81812 0.01992 0.00000 -0.02197 -0.04011 1.77801 A8 2.18817 -0.00697 0.00000 -0.00716 -0.02750 2.16067 A9 2.25570 -0.01087 0.00000 -0.03884 -0.05620 2.19950 A10 1.85435 0.01361 0.00000 -0.06177 -0.06323 1.79112 A11 2.15312 -0.00168 0.00000 0.04917 0.04703 2.20015 A12 2.23372 -0.00836 0.00000 -0.01369 -0.01451 2.21921 A13 2.32681 -0.00174 0.00000 -0.01802 -0.01839 2.30842 A14 1.84120 0.00166 0.00000 0.01691 0.01656 1.85775 A15 2.11099 0.00029 0.00000 0.00535 0.00500 2.11600 A16 2.25040 -0.00202 0.00000 -0.00005 -0.00006 2.25034 A17 1.89819 0.00056 0.00000 0.00348 0.00346 1.90165 A18 2.13360 0.00143 0.00000 -0.00389 -0.00391 2.12969 A19 2.03136 0.00092 0.00000 0.00483 0.00483 2.03620 A20 2.03359 0.00116 0.00000 0.00137 0.00137 2.03497 A21 1.92652 -0.00030 0.00000 -0.00190 -0.00190 1.92463 A22 1.79211 0.00011 0.00000 0.00019 0.00019 1.79230 A23 1.89710 0.00019 0.00000 0.00104 0.00104 1.89814 A24 1.95516 0.00001 0.00000 0.00011 0.00011 1.95527 A25 1.93223 0.00001 0.00000 0.00058 0.00058 1.93281 A26 1.95537 -0.00002 0.00000 -0.00008 -0.00008 1.95528 A27 1.89278 -0.00026 0.00000 0.00124 0.00124 1.89402 A28 1.78873 0.00040 0.00000 0.00446 0.00445 1.79318 A29 1.92744 -0.00008 0.00000 -0.00188 -0.00188 1.92556 A30 1.95202 0.00002 0.00000 0.00375 0.00374 1.95576 A31 1.93720 0.00002 0.00000 -0.00419 -0.00419 1.93300 A32 1.95940 -0.00009 0.00000 -0.00265 -0.00265 1.95675 D1 -2.33442 -0.00298 0.00000 0.16243 0.16320 -2.17122 D2 0.52126 0.00763 0.00000 0.07017 0.06900 0.59026 D3 1.32693 -0.00410 0.00000 0.16306 0.16422 1.49115 D4 -2.10058 0.00650 0.00000 0.07080 0.07003 -2.03056 D5 -0.51572 0.00160 0.00000 0.12303 0.12333 -0.39239 D6 2.52473 0.00415 0.00000 0.17504 0.17507 2.69980 D7 3.12054 -0.00056 0.00000 0.11439 0.11436 -3.04828 D8 -0.12220 0.00198 0.00000 0.16641 0.16610 0.04391 D9 1.07295 -0.00350 0.00000 0.22029 0.21953 1.29248 D10 -2.27194 0.00552 0.00000 -0.10598 -0.10505 -2.37699 D11 -2.58449 -0.00021 0.00000 0.25305 0.25213 -2.33237 D12 0.35381 0.00881 0.00000 -0.07322 -0.07246 0.28135 D13 -0.52985 -0.00060 0.00000 0.13196 0.13184 -0.39801 D14 2.65943 0.00009 0.00000 0.14311 0.14300 2.80243 D15 2.14870 0.00236 0.00000 0.15476 0.15488 2.30358 D16 -0.94521 0.00304 0.00000 0.16592 0.16604 -0.77917 D17 0.16277 0.02179 0.00000 0.09521 0.10080 0.26358 D18 -2.67533 0.00880 0.00000 0.18000 0.18313 -2.49220 D19 -2.76462 0.01142 0.00000 0.43371 0.43058 -2.33404 D20 0.68046 -0.00157 0.00000 0.51851 0.51291 1.19337 D21 -3.09840 -0.00146 0.00000 -0.03467 -0.03501 -3.13341 D22 -0.04257 0.00054 0.00000 0.00766 0.00800 -0.03457 D23 -3.06839 -0.00058 0.00000 -0.03560 -0.03559 -3.10398 D24 0.11706 0.00016 0.00000 -0.02545 -0.02546 0.09160 D25 0.83111 0.00003 0.00000 0.00296 0.00296 0.83407 D26 2.91813 -0.00003 0.00000 0.00231 0.00231 2.92044 D27 -1.29120 0.00008 0.00000 0.00277 0.00277 -1.28843 D28 1.30351 -0.00008 0.00000 -0.00459 -0.00460 1.29891 D29 -2.91325 0.00003 0.00000 0.00244 0.00245 -2.91080 D30 -0.82272 0.00012 0.00000 0.00096 0.00095 -0.82177 Item Value Threshold Converged? Maximum Force 0.048507 0.000450 NO RMS Force 0.008435 0.000300 NO Maximum Displacement 1.200111 0.001800 NO RMS Displacement 0.409221 0.001200 NO Predicted change in Energy=-1.395886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950940 1.410612 -0.618149 2 6 0 1.067728 1.103606 -0.581418 3 6 0 0.905422 2.283072 0.232223 4 6 0 -0.426710 2.617593 -0.009904 5 1 0 -1.434649 1.450020 -1.599900 6 1 0 1.144159 1.146013 -1.673692 7 1 0 1.447582 2.459571 1.148258 8 1 0 -0.841437 3.604936 -0.103582 9 6 0 -1.449616 0.304199 0.233840 10 6 0 1.735741 -0.083690 0.005454 11 8 0 -1.225949 -0.002209 1.380202 12 8 0 -2.369289 -0.395599 -0.530668 13 8 0 2.503029 -0.140041 0.936296 14 8 0 1.406382 -1.197838 -0.740182 15 6 0 -3.010385 -1.534474 0.101979 16 1 0 -3.374300 -1.260161 1.098220 17 1 0 -3.830705 -1.761925 -0.586651 18 1 0 -2.288436 -2.354240 0.165291 19 6 0 1.936993 -2.469427 -0.278875 20 1 0 1.374217 -2.780125 0.607276 21 1 0 1.756924 -3.130162 -1.132685 22 1 0 3.003706 -2.375370 -0.047991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.042211 0.000000 3 C 2.220451 1.442045 0.000000 4 C 1.449684 2.202755 1.394671 0.000000 5 H 1.095154 2.723821 3.086517 2.215233 0.000000 6 H 2.360852 1.095765 2.232131 2.720546 2.597714 7 H 3.158072 2.230406 1.078986 2.208910 4.108385 8 H 2.256508 3.182749 2.216214 1.074998 2.689709 9 C 1.482806 2.764185 3.076061 2.541169 2.162344 10 C 3.136890 1.483352 2.518416 3.460255 3.870504 11 O 2.462742 3.214301 3.329130 3.071569 3.321676 12 O 2.298209 3.750103 4.298955 3.622725 2.328759 13 O 4.092765 2.431091 2.986560 4.133184 4.946301 14 O 3.517936 2.331638 3.648735 4.295468 3.977653 15 C 3.665164 4.904845 5.470299 4.891580 3.779754 16 H 3.993948 5.304732 5.623208 4.995317 4.288027 17 H 4.284744 5.675028 6.281995 5.576737 4.133321 18 H 4.071460 4.876280 5.631152 5.311858 4.279865 19 C 4.848708 3.689677 4.889950 5.615800 5.336211 20 H 4.946746 4.073118 5.098666 5.723601 5.536739 21 H 5.311864 4.324774 5.647223 6.250246 5.602008 22 H 5.504359 4.016942 5.116873 6.057960 6.061437 6 7 8 9 10 6 H 0.000000 7 H 3.127443 0.000000 8 H 3.529042 2.849311 0.000000 9 C 3.327912 3.724990 3.373218 0.000000 10 C 2.163716 2.803073 4.501077 3.217005 0.000000 11 O 4.032628 3.641693 3.919306 1.207501 3.266218 12 O 4.003422 5.053642 4.303605 1.385636 4.151624 13 O 3.211308 2.813695 5.127538 4.039084 1.207631 14 O 2.536501 4.116375 5.340841 3.370692 1.380498 15 C 5.253404 6.076230 5.582125 2.415389 4.963850 16 H 5.821480 6.090111 5.615059 2.626553 5.356374 17 H 5.864046 6.977912 6.162165 3.257554 5.844004 18 H 5.236061 6.172263 6.138231 2.788479 4.623304 19 C 3.955440 5.154731 6.681937 4.407380 2.411034 20 H 4.546459 5.268060 6.795840 4.198397 2.786332 21 H 4.353601 6.045122 7.291918 4.893273 3.252199 22 H 4.301273 5.218159 7.110012 5.204959 2.619616 11 12 13 14 15 11 O 0.000000 12 O 2.261285 0.000000 13 O 3.757835 5.094779 0.000000 14 O 3.585349 3.865640 2.265424 0.000000 15 C 2.676920 1.451993 5.747892 4.508924 0.000000 16 H 2.505468 2.100188 5.985305 5.122356 1.095526 17 H 3.708081 2.001429 6.713126 5.269616 1.094930 18 H 2.852532 2.080185 5.334347 3.976032 1.094183 19 C 4.340956 4.786254 2.687578 1.453028 5.049330 20 H 3.882666 4.581999 2.890071 2.078535 4.586033 21 H 4.999622 4.986571 3.711896 2.002701 5.176664 22 H 5.055849 5.746437 2.493229 2.101702 6.074446 16 17 18 19 20 16 H 0.000000 17 H 1.816277 0.000000 18 H 1.801795 1.815172 0.000000 19 C 5.618589 5.819074 4.250270 0.000000 20 H 5.009963 5.436304 3.713725 1.094766 0.000000 21 H 5.899432 5.778566 4.318765 1.094525 1.815613 22 H 6.575443 6.882997 5.296480 1.095459 1.802342 21 22 21 H 0.000000 22 H 1.816793 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 -1.061636 1.262357 -0.664004 2 6 0 0.977325 1.155742 -0.620470 3 6 0 0.698746 2.335905 0.159982 4 6 0 -0.659294 2.531412 -0.090241 5 1 0 -1.545045 1.226740 -1.646047 6 1 0 1.051274 1.174897 -1.713569 7 1 0 1.219298 2.590196 1.070241 8 1 0 -1.168566 3.470370 -0.211153 9 6 0 -1.451124 0.136651 0.219058 10 6 0 1.757331 0.056466 -0.001184 11 8 0 -1.200659 -0.114219 1.373350 12 8 0 -2.296396 -0.670967 -0.524754 13 8 0 2.524709 0.101588 0.930196 14 8 0 1.540086 -1.104986 -0.715053 15 6 0 -2.824030 -1.849047 0.140086 16 1 0 -3.214924 -1.583978 1.128578 17 1 0 -3.616837 -2.174922 -0.541187 18 1 0 -2.025371 -2.592050 0.225683 19 6 0 2.191842 -2.305086 -0.218802 20 1 0 1.660553 -2.644542 0.676192 21 1 0 2.078956 -3.003880 -1.053625 22 1 0 3.243778 -2.100561 0.008420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1374165 0.8031640 0.5512134 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 425.2248541070 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999553 0.016882 0.023634 0.007118 Ang= 3.43 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) = -0.145146846977 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 0.9963 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 0.030252559 -0.007395566 -0.001854523 2 6 -0.033849951 -0.002726617 -0.007376731 3 6 -0.033706171 -0.009435078 0.019882512 4 6 0.027743812 0.008444192 -0.014615134 5 1 0.000291427 0.001539462 -0.000609383 6 1 0.000615194 0.003356708 0.000579498 7 1 0.010403722 0.011327797 -0.007135116 8 1 -0.005724325 -0.001920361 0.008434070 9 6 -0.000378463 -0.001201193 0.001147022 10 6 0.004386077 -0.002969621 0.001586365 11 8 0.001363499 0.000632403 -0.000783777 12 8 0.000665680 -0.000102565 -0.000016637 13 8 -0.001018602 -0.000547227 0.000146585 14 8 -0.001339747 0.000988340 0.000357624 15 6 0.000224416 0.000019286 0.000102438 16 1 -0.000030243 -0.000015804 0.000011150 17 1 0.000027139 0.000003483 -0.000019949 18 1 -0.000024425 0.000039269 -0.000054010 19 6 -0.000014307 -0.000028408 0.000314879 20 1 0.000065375 -0.000043011 0.000053705 21 1 -0.000008808 0.000048963 -0.000128527 22 1 0.000056142 -0.000014450 -0.000022063 ------------------------------------------------------------------- Cartesian Forces: Max 0.033849951 RMS 0.008967290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.064548744 RMS 0.013492883 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.36480 -0.00497 -0.00015 0.00017 0.00034 Eigenvalues --- 0.00068 0.00648 0.01438 0.01551 0.02726 Eigenvalues --- 0.02944 0.03180 0.04723 0.04908 0.06014 Eigenvalues --- 0.06018 0.06039 0.06050 0.06974 0.07116 Eigenvalues --- 0.07976 0.08514 0.10232 0.10965 0.11356 Eigenvalues --- 0.11553 0.12034 0.13039 0.13491 0.14269 Eigenvalues --- 0.14297 0.14878 0.14904 0.15533 0.16385 Eigenvalues --- 0.17464 0.18225 0.21253 0.21436 0.25503 Eigenvalues --- 0.25573 0.25874 0.25894 0.26280 0.26298 Eigenvalues --- 0.27327 0.27676 0.27695 0.28038 0.34004 Eigenvalues --- 0.35626 0.37418 0.37993 0.38776 0.50017 Eigenvalues --- 0.50115 0.56934 0.59564 0.92216 0.92766 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 A11 1 -0.50841 -0.50297 0.25861 0.23366 0.22668 D9 A8 D3 D4 R7 1 0.21212 0.20021 0.19468 0.16614 -0.15871 RFO step: Lambda0=2.508403645D-02 Lambda=-2.49573178D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12496979 RMS(Int)= 0.04167342 Iteration 2 RMS(Cart)= 0.10381195 RMS(Int)= 0.00652629 Iteration 3 RMS(Cart)= 0.00860368 RMS(Int)= 0.00554527 Iteration 4 RMS(Cart)= 0.00003368 RMS(Int)= 0.00554526 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00554526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73951 -0.00545 0.00000 -0.06078 -0.06078 2.67872 R2 2.06954 0.00047 0.00000 0.01235 0.01235 2.08190 R3 2.80210 0.00007 0.00000 0.00962 0.00962 2.81172 R4 2.72507 0.00061 0.00000 -0.04974 -0.04974 2.67534 R5 2.07070 -0.00040 0.00000 0.00684 0.00684 2.07754 R6 2.80313 0.00392 0.00000 0.01617 0.01617 2.81930 R7 2.63555 -0.05053 0.00000 0.09031 0.09031 2.72585 R8 2.03899 0.00102 0.00000 0.00353 0.00353 2.04252 R9 2.03145 -0.00029 0.00000 0.00163 0.00163 2.03308 R10 2.28185 -0.00065 0.00000 0.00073 0.00073 2.28258 R11 2.61847 -0.00056 0.00000 -0.00223 -0.00223 2.61625 R12 2.28209 -0.00051 0.00000 0.00143 0.00143 2.28353 R13 2.60876 -0.00078 0.00000 -0.00718 -0.00718 2.60158 R14 2.74387 -0.00011 0.00000 0.00045 0.00045 2.74431 R15 2.74583 0.00014 0.00000 0.00101 0.00101 2.74683 R16 2.07024 0.00002 0.00000 -0.00015 -0.00015 2.07010 R17 2.06912 -0.00001 0.00000 -0.00006 -0.00006 2.06905 R18 2.06771 -0.00005 0.00000 0.00001 0.00001 2.06771 R19 2.06881 0.00002 0.00000 -0.00102 -0.00102 2.06779 R20 2.06835 0.00007 0.00000 0.00077 0.00077 2.06913 R21 2.07012 0.00005 0.00000 -0.00027 -0.00027 2.06985 A1 2.10120 -0.00134 0.00000 -0.00827 -0.00834 2.09287 A2 2.09645 -0.00075 0.00000 0.03695 0.03688 2.13333 A3 1.97511 0.00271 0.00000 -0.01879 -0.01889 1.95622 A4 2.13960 -0.00397 0.00000 -0.00051 -0.00057 2.13903 A5 2.07388 0.00168 0.00000 0.00270 0.00265 2.07652 A6 1.97571 0.00224 0.00000 -0.00989 -0.00993 1.96579 A7 1.77801 -0.06396 0.00000 -0.04328 -0.04384 1.73417 A8 2.16067 0.02561 0.00000 -0.00981 -0.01006 2.15061 A9 2.19950 0.03373 0.00000 0.02227 0.02131 2.22080 A10 1.79112 -0.06455 0.00000 0.03954 0.01050 1.80162 A11 2.20015 0.02540 0.00000 0.05064 0.02166 2.22181 A12 2.21921 0.03594 0.00000 0.06928 0.04017 2.25938 A13 2.30842 -0.00196 0.00000 0.00131 0.00119 2.30961 A14 1.85775 0.00104 0.00000 -0.00239 -0.00251 1.85524 A15 2.11600 0.00097 0.00000 -0.00017 -0.00029 2.11570 A16 2.25034 0.00137 0.00000 0.00169 0.00166 2.25200 A17 1.90165 -0.00167 0.00000 -0.00398 -0.00401 1.89764 A18 2.12969 0.00039 0.00000 0.00302 0.00299 2.13269 A19 2.03620 -0.00029 0.00000 -0.00327 -0.00327 2.03293 A20 2.03497 -0.00028 0.00000 -0.00137 -0.00137 2.03359 A21 1.92463 0.00007 0.00000 0.00073 0.00073 1.92536 A22 1.79230 -0.00005 0.00000 -0.00080 -0.00080 1.79150 A23 1.89814 -0.00005 0.00000 -0.00022 -0.00022 1.89792 A24 1.95527 0.00001 0.00000 0.00042 0.00042 1.95569 A25 1.93281 0.00003 0.00000 0.00014 0.00014 1.93295 A26 1.95528 -0.00002 0.00000 -0.00033 -0.00033 1.95496 A27 1.89402 0.00017 0.00000 0.00420 0.00420 1.89822 A28 1.79318 -0.00019 0.00000 -0.00357 -0.00357 1.78961 A29 1.92556 0.00000 0.00000 -0.00107 -0.00107 1.92448 A30 1.95576 0.00007 0.00000 -0.00080 -0.00079 1.95497 A31 1.93300 -0.00003 0.00000 0.00055 0.00054 1.93355 A32 1.95675 -0.00001 0.00000 0.00056 0.00055 1.95731 D1 -2.17122 0.00103 0.00000 -0.31262 -0.31084 -2.48206 D2 0.59026 -0.00234 0.00000 0.09866 0.09696 0.68722 D3 1.49115 -0.00112 0.00000 -0.32892 -0.32722 1.16393 D4 -2.03056 -0.00449 0.00000 0.08236 0.08058 -1.94997 D5 -0.39239 -0.00013 0.00000 0.20487 0.20484 -0.18755 D6 2.69980 0.00117 0.00000 0.17457 0.17454 2.87434 D7 -3.04828 -0.00108 0.00000 0.18819 0.18822 -2.86006 D8 0.04391 0.00022 0.00000 0.15789 0.15792 0.20182 D9 1.29248 0.00119 0.00000 -0.28355 -0.28403 1.00845 D10 -2.37699 -0.00018 0.00000 -0.32804 -0.32754 -2.70454 D11 -2.33237 0.00174 0.00000 -0.30472 -0.30522 -2.63758 D12 0.28135 0.00037 0.00000 -0.34921 -0.34873 -0.06739 D13 -0.39801 0.00103 0.00000 0.04632 0.04630 -0.35171 D14 2.80243 -0.00053 0.00000 0.03186 0.03184 2.83427 D15 2.30358 -0.00012 0.00000 0.02917 0.02920 2.33277 D16 -0.77917 -0.00168 0.00000 0.01471 0.01474 -0.76443 D17 0.26358 -0.01582 0.00000 0.02015 0.02117 0.28474 D18 -2.49220 -0.00884 0.00000 -0.39160 -0.39318 -2.88538 D19 -2.33404 -0.00993 0.00000 0.08007 0.08164 -2.25240 D20 1.19337 -0.00296 0.00000 -0.33168 -0.33270 0.86067 D21 -3.13341 -0.00068 0.00000 0.00987 0.00985 -3.12355 D22 -0.03457 0.00034 0.00000 -0.01629 -0.01628 -0.05085 D23 -3.10398 0.00068 0.00000 -0.00901 -0.00901 -3.11299 D24 0.09160 -0.00080 0.00000 -0.02225 -0.02225 0.06935 D25 0.83407 0.00001 0.00000 0.00467 0.00467 0.83874 D26 2.92044 0.00003 0.00000 0.00506 0.00506 2.92550 D27 -1.28843 -0.00004 0.00000 0.00418 0.00418 -1.28425 D28 1.29891 -0.00002 0.00000 -0.02858 -0.02858 1.27033 D29 -2.91080 0.00003 0.00000 -0.02944 -0.02945 -2.94024 D30 -0.82177 -0.00009 0.00000 -0.03128 -0.03128 -0.85305 Item Value Threshold Converged? Maximum Force 0.064549 0.000450 NO RMS Force 0.013493 0.000300 NO Maximum Displacement 0.670897 0.001800 NO RMS Displacement 0.206930 0.001200 NO Predicted change in Energy=-5.361348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035703 1.585355 -0.677657 2 6 0 0.910135 1.018584 -0.487698 3 6 0 0.900752 2.224813 0.253385 4 6 0 -0.396168 2.726023 -0.130640 5 1 0 -1.691192 1.691698 -1.556719 6 1 0 0.789136 0.994430 -1.580137 7 1 0 1.386492 2.334206 1.212726 8 1 0 -0.809928 3.712266 -0.014002 9 6 0 -1.400086 0.405474 0.152368 10 6 0 1.693997 -0.140952 0.028854 11 8 0 -1.118258 0.088259 1.283269 12 8 0 -2.294084 -0.337424 -0.599691 13 8 0 2.602978 -0.150880 0.825008 14 8 0 1.257633 -1.284986 -0.600485 15 6 0 -2.816271 -1.542692 0.019678 16 1 0 -3.160878 -1.328715 1.037257 17 1 0 -3.642289 -1.815332 -0.645273 18 1 0 -2.029142 -2.302686 0.028730 19 6 0 1.887662 -2.530091 -0.193526 20 1 0 1.524715 -2.798806 0.803166 21 1 0 1.542371 -3.232535 -0.959182 22 1 0 2.977596 -2.421651 -0.194092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.035583 0.000000 3 C 2.241787 1.415726 0.000000 4 C 1.417518 2.179281 1.442460 0.000000 5 H 1.101691 2.891849 3.206067 2.186462 0.000000 6 H 2.119834 1.099384 2.210906 2.550372 2.576578 7 H 3.162492 2.202094 1.080853 2.266281 4.189842 8 H 2.239457 3.230933 2.282639 1.075861 2.690595 9 C 1.487896 2.474411 2.934971 2.544188 2.158724 10 C 3.306139 1.491909 2.505294 3.551588 4.163190 11 O 2.468470 2.848896 3.114792 3.078693 3.311314 12 O 2.299278 3.481138 4.183274 3.634116 2.323084 13 O 4.302617 2.440607 2.977960 4.264354 5.244770 14 O 3.674806 2.332362 3.629759 4.363944 4.297744 15 C 3.666248 4.550129 5.297639 4.909320 3.769895 16 H 3.993633 4.940491 5.453335 5.044651 4.244006 17 H 4.284858 5.364744 6.145696 5.605894 4.115431 18 H 4.074649 4.465074 5.397500 5.289605 4.310796 19 C 5.071227 3.692586 4.876765 5.731193 5.699999 20 H 5.288615 4.076335 5.091988 5.923304 6.006308 21 H 5.471543 4.323660 5.627135 6.320509 5.921237 22 H 5.691792 4.024403 5.109123 6.155068 6.369770 6 7 8 9 10 6 H 0.000000 7 H 3.154666 0.000000 8 H 3.520855 2.868479 0.000000 9 C 2.853267 3.550969 3.363159 0.000000 10 C 2.167192 2.760891 4.595517 3.144390 0.000000 11 O 3.557863 3.364971 3.861529 1.207887 3.087860 12 O 3.498765 4.895825 4.352671 1.384458 4.042087 13 O 3.222807 2.793890 5.222621 4.097133 1.208390 14 O 2.524866 4.050048 5.439789 3.238505 1.376697 15 C 4.689921 5.840969 5.625045 2.412165 4.723080 16 H 5.277344 5.841777 5.660707 2.625039 5.098772 17 H 5.329752 6.779341 6.243005 3.255102 5.633289 18 H 4.626242 5.879556 6.137423 2.783008 4.305213 19 C 3.943565 5.088232 6.802665 4.421139 2.407269 20 H 4.539807 5.151181 6.965084 4.386959 2.773518 21 H 4.338224 5.977465 7.393034 4.809231 3.249168 22 H 4.287201 5.208543 7.211291 5.222717 2.626579 11 12 13 14 15 11 O 0.000000 12 O 2.260379 0.000000 13 O 3.756966 5.103507 0.000000 14 O 3.328542 3.675945 2.264548 0.000000 15 C 2.672062 1.452229 5.652783 4.128887 0.000000 16 H 2.498126 2.100854 5.886797 4.712467 1.095449 17 H 3.703197 2.000986 6.628385 4.928743 1.094896 18 H 2.849596 2.080232 5.169223 3.497787 1.094187 19 C 4.251146 4.739173 2.685094 1.453561 4.811174 20 H 3.943470 4.754960 2.859133 2.081638 4.586484 21 H 4.809908 4.819678 3.715483 2.000671 4.776138 22 H 5.025760 5.683232 2.517002 2.101294 5.864057 16 17 18 19 20 16 H 0.000000 17 H 1.816442 0.000000 18 H 1.801825 1.814948 0.000000 19 C 5.333469 5.594221 3.929690 0.000000 20 H 4.916376 5.455559 3.670938 1.094227 0.000000 21 H 5.452600 5.384022 3.820509 1.094935 1.815021 22 H 6.355438 6.662887 5.013105 1.095315 1.802118 21 22 21 H 0.000000 22 H 1.817352 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 -1.445237 1.171049 -0.644626 2 6 0 0.587670 1.180638 -0.540728 3 6 0 0.269338 2.357838 0.178401 4 6 0 -1.131358 2.461895 -0.150101 5 1 0 -2.140613 1.061495 -1.492078 6 1 0 0.432365 1.089663 -1.625279 7 1 0 0.744498 2.629046 1.110556 8 1 0 -1.801490 3.295053 -0.030738 9 6 0 -1.426156 -0.037439 0.223144 10 6 0 1.688192 0.304946 -0.042927 11 8 0 -1.018688 -0.227455 1.344239 12 8 0 -2.104905 -1.024686 -0.470662 13 8 0 2.595772 0.575713 0.707533 14 8 0 1.566495 -0.934525 -0.629609 15 6 0 -2.238789 -2.308424 0.194965 16 1 0 -2.586476 -2.168664 1.224328 17 1 0 -2.981515 -2.822819 -0.423545 18 1 0 -1.269419 -2.815675 0.178713 19 6 0 2.539124 -1.938946 -0.232155 20 1 0 2.309298 -2.267954 0.785817 21 1 0 2.374236 -2.733474 -0.967287 22 1 0 3.553025 -1.528381 -0.288336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1419852 0.8520581 0.5607004 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 428.3865128409 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995864 0.005618 -0.020204 -0.088404 Ang= 10.43 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) = -0.136666263114 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9965 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 -0.015764355 0.006398118 0.010054931 2 6 0.028041720 0.005891825 -0.013067727 3 6 -0.056773931 -0.014826288 0.004554426 4 6 0.029740671 -0.007217033 0.015750283 5 1 0.004039046 -0.000556992 -0.000868459 6 1 0.006149271 -0.001155535 -0.003056097 7 1 0.009202448 0.012071955 -0.007251115 8 1 0.004183025 -0.000195524 -0.006901053 9 6 -0.004567633 0.000045327 -0.001874202 10 6 -0.002431425 0.000493359 0.002471271 11 8 -0.000345275 0.000523290 0.002610383 12 8 0.000166641 -0.000686943 -0.000299492 13 8 -0.001494461 0.000527348 -0.001038700 14 8 -0.000209461 -0.000944266 -0.000647564 15 6 -0.000012443 -0.000240591 -0.000138885 16 1 0.000025082 0.000060551 -0.000034193 17 1 0.000040383 0.000018711 0.000005137 18 1 0.000136725 0.000033392 -0.000045900 19 6 -0.000161898 -0.000357021 -0.000515261 20 1 -0.000082257 0.000133255 0.000268745 21 1 0.000169338 -0.000041216 0.000038912 22 1 -0.000051211 0.000024279 -0.000015438 ------------------------------------------------------------------- Cartesian Forces: Max 0.056773931 RMS 0.009920088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044338248 RMS 0.008593770 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.38248 -0.00733 0.00017 0.00033 0.00066 Eigenvalues --- 0.00494 0.01428 0.01551 0.01666 0.02685 Eigenvalues --- 0.03144 0.03195 0.04722 0.04908 0.06014 Eigenvalues --- 0.06018 0.06039 0.06050 0.06758 0.07979 Eigenvalues --- 0.08485 0.08566 0.10588 0.10982 0.11356 Eigenvalues --- 0.11662 0.12104 0.13105 0.13491 0.14273 Eigenvalues --- 0.14298 0.14878 0.14904 0.15623 0.16419 Eigenvalues --- 0.17474 0.21253 0.21356 0.22039 0.25538 Eigenvalues --- 0.25585 0.25874 0.25894 0.26280 0.26298 Eigenvalues --- 0.27624 0.27680 0.27700 0.28051 0.34066 Eigenvalues --- 0.35626 0.37422 0.38008 0.38802 0.50017 Eigenvalues --- 0.50116 0.56957 0.59615 0.92220 0.92767 Eigenvectors required to have negative eigenvalues: A7 A10 A12 D9 A11 1 -0.49085 -0.48555 0.26006 0.22952 0.22768 A9 D3 A8 D10 R7 1 0.22350 0.22132 0.19451 0.16526 -0.16236 RFO step: Lambda0=3.894984053D-03 Lambda=-2.79247687D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.26822441 RMS(Int)= 0.04855643 Iteration 2 RMS(Cart)= 0.10464628 RMS(Int)= 0.01003911 Iteration 3 RMS(Cart)= 0.00948373 RMS(Int)= 0.00743774 Iteration 4 RMS(Cart)= 0.00010935 RMS(Int)= 0.00743763 Iteration 5 RMS(Cart)= 0.00000412 RMS(Int)= 0.00743763 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00743763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67872 -0.00079 0.00000 0.01741 0.01741 2.69613 R2 2.08190 -0.00176 0.00000 0.00428 0.00428 2.08618 R3 2.81172 0.00144 0.00000 0.00942 0.00942 2.82114 R4 2.67534 0.00445 0.00000 0.00771 0.00771 2.68305 R5 2.07754 0.00239 0.00000 0.01487 0.01487 2.09241 R6 2.81930 -0.00192 0.00000 -0.00772 -0.00772 2.81158 R7 2.72585 -0.02135 0.00000 -0.10155 -0.10155 2.62430 R8 2.04252 -0.00108 0.00000 -0.00520 -0.00520 2.03732 R9 2.03308 -0.00254 0.00000 -0.01189 -0.01189 2.02119 R10 2.28258 0.00223 0.00000 0.00071 0.00071 2.28329 R11 2.61625 0.00049 0.00000 -0.00444 -0.00444 2.61180 R12 2.28353 -0.00181 0.00000 -0.00343 -0.00343 2.28009 R13 2.60158 0.00149 0.00000 0.00936 0.00936 2.61094 R14 2.74431 -0.00005 0.00000 0.00095 0.00095 2.74526 R15 2.74683 0.00009 0.00000 -0.00214 -0.00214 2.74469 R16 2.07010 -0.00003 0.00000 -0.00006 -0.00006 2.07004 R17 2.06905 -0.00004 0.00000 -0.00009 -0.00009 2.06896 R18 2.06771 0.00007 0.00000 0.00048 0.00048 2.06820 R19 2.06779 0.00024 0.00000 -0.00086 -0.00086 2.06693 R20 2.06913 -0.00005 0.00000 0.00020 0.00020 2.06933 R21 2.06985 -0.00005 0.00000 0.00021 0.00021 2.07006 A1 2.09287 -0.00064 0.00000 -0.02774 -0.02775 2.06511 A2 2.13333 0.00234 0.00000 0.03445 0.03442 2.16774 A3 1.95622 -0.00157 0.00000 -0.01911 -0.01916 1.93706 A4 2.13903 0.00150 0.00000 -0.02283 -0.02319 2.11584 A5 2.07652 0.00010 0.00000 0.02150 0.02113 2.09765 A6 1.96579 -0.00168 0.00000 -0.02244 -0.02287 1.94292 A7 1.73417 0.04434 0.00000 0.09915 0.06351 1.79768 A8 2.15061 -0.00530 0.00000 0.14279 0.10958 2.26020 A9 2.22080 -0.02121 0.00000 0.03034 -0.00771 2.21309 A10 1.80162 0.02723 0.00000 -0.04581 -0.04733 1.75429 A11 2.22181 -0.01334 0.00000 -0.00057 -0.00199 2.21982 A12 2.25938 -0.01390 0.00000 0.04903 0.04738 2.30676 A13 2.30961 -0.00083 0.00000 -0.01120 -0.01122 2.29839 A14 1.85524 0.00055 0.00000 0.00463 0.00460 1.85984 A15 2.11570 0.00029 0.00000 0.00569 0.00566 2.12136 A16 2.25200 -0.00063 0.00000 0.00902 0.00901 2.26101 A17 1.89764 0.00005 0.00000 -0.00202 -0.00203 1.89561 A18 2.13269 0.00058 0.00000 -0.00676 -0.00677 2.12592 A19 2.03293 0.00013 0.00000 -0.00070 -0.00070 2.03223 A20 2.03359 0.00043 0.00000 0.00058 0.00058 2.03418 A21 1.92536 -0.00007 0.00000 -0.00033 -0.00033 1.92503 A22 1.79150 0.00002 0.00000 -0.00039 -0.00039 1.79111 A23 1.89792 -0.00019 0.00000 -0.00130 -0.00130 1.89662 A24 1.95569 0.00006 0.00000 0.00094 0.00094 1.95663 A25 1.93295 0.00009 0.00000 0.00105 0.00105 1.93400 A26 1.95496 0.00007 0.00000 -0.00018 -0.00018 1.95478 A27 1.89822 -0.00027 0.00000 0.00654 0.00653 1.90476 A28 1.78961 0.00030 0.00000 0.00096 0.00095 1.79056 A29 1.92448 -0.00009 0.00000 -0.00310 -0.00310 1.92138 A30 1.95497 0.00012 0.00000 0.00183 0.00182 1.95679 A31 1.93355 0.00002 0.00000 -0.00330 -0.00330 1.93025 A32 1.95731 -0.00008 0.00000 -0.00234 -0.00235 1.95496 D1 -2.48206 0.00451 0.00000 0.10656 0.10552 -2.37654 D2 0.68722 0.00494 0.00000 0.01049 0.01160 0.69883 D3 1.16393 0.00467 0.00000 0.14128 0.14017 1.30409 D4 -1.94997 0.00509 0.00000 0.04521 0.04625 -1.90373 D5 -0.18755 0.00106 0.00000 0.30670 0.30664 0.11910 D6 2.87434 0.00136 0.00000 0.29377 0.29376 -3.11509 D7 -2.86006 0.00107 0.00000 0.34274 0.34275 -2.51732 D8 0.20182 0.00136 0.00000 0.32980 0.32986 0.53168 D9 1.00845 -0.00462 0.00000 -0.07481 -0.08574 0.92271 D10 -2.70454 0.01559 0.00000 0.31375 0.32450 -2.38004 D11 -2.63758 -0.00527 0.00000 -0.13553 -0.14628 -2.78386 D12 -0.06739 0.01494 0.00000 0.25303 0.26396 0.19657 D13 -0.35171 0.00005 0.00000 0.10891 0.10892 -0.24279 D14 2.83427 0.00012 0.00000 0.10307 0.10306 2.93733 D15 2.33277 0.00028 0.00000 0.05225 0.05226 2.38503 D16 -0.76443 0.00035 0.00000 0.04641 0.04640 -0.71803 D17 0.28474 0.02667 0.00000 0.12426 0.11487 0.39961 D18 -2.88538 0.02627 0.00000 0.22208 0.21459 -2.67078 D19 -2.25240 -0.00378 0.00000 -0.34181 -0.33433 -2.58673 D20 0.86067 -0.00418 0.00000 -0.24399 -0.23460 0.62606 D21 -3.12355 -0.00051 0.00000 -0.01021 -0.01016 -3.13371 D22 -0.05085 -0.00032 0.00000 -0.02233 -0.02238 -0.07323 D23 -3.11299 0.00001 0.00000 -0.04336 -0.04338 3.12682 D24 0.06935 0.00010 0.00000 -0.04919 -0.04917 0.02018 D25 0.83874 -0.00002 0.00000 0.00748 0.00748 0.84622 D26 2.92550 0.00003 0.00000 0.00820 0.00820 2.93371 D27 -1.28425 0.00004 0.00000 0.00722 0.00722 -1.27703 D28 1.27033 -0.00014 0.00000 -0.04643 -0.04644 1.22389 D29 -2.94024 0.00004 0.00000 -0.04098 -0.04097 -2.98121 D30 -0.85305 0.00007 0.00000 -0.04462 -0.04461 -0.89766 Item Value Threshold Converged? Maximum Force 0.044338 0.000450 NO RMS Force 0.008594 0.000300 NO Maximum Displacement 1.396988 0.001800 NO RMS Displacement 0.313128 0.001200 NO Predicted change in Energy=-2.308983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042311 1.563558 -0.591493 2 6 0 0.886629 0.908301 -0.416406 3 6 0 0.837267 2.114529 0.330876 4 6 0 -0.338378 2.707517 -0.110453 5 1 0 -1.567138 1.640418 -1.559674 6 1 0 0.797857 0.912714 -1.520087 7 1 0 1.452469 2.435772 1.155884 8 1 0 -0.650772 3.728987 -0.165123 9 6 0 -1.689038 0.545137 0.287859 10 6 0 1.720961 -0.229951 0.054651 11 8 0 -1.857512 0.506715 1.483703 12 8 0 -2.229995 -0.411996 -0.549687 13 8 0 2.583840 -0.252741 0.897705 14 8 0 1.395162 -1.350952 -0.684386 15 6 0 -2.928424 -1.512536 0.091744 16 1 0 -3.633351 -1.131442 0.838596 17 1 0 -3.438854 -1.994203 -0.748581 18 1 0 -2.189653 -2.173275 0.555906 19 6 0 2.127437 -2.566900 -0.376501 20 1 0 1.816006 -2.934022 0.605624 21 1 0 1.822172 -3.240390 -1.184175 22 1 0 3.205090 -2.370883 -0.390641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.044707 0.000000 3 C 2.164982 1.419807 0.000000 4 C 1.426732 2.198052 1.388722 0.000000 5 H 1.103959 2.804288 3.095177 2.179173 0.000000 6 H 2.161504 1.107253 2.207255 2.549396 2.474737 7 H 3.168282 2.263943 1.078104 2.210110 4.138220 8 H 2.241468 3.222269 2.250944 1.069570 2.673316 9 C 1.492883 2.694799 2.974400 2.580470 2.151251 10 C 3.357060 1.487825 2.520675 3.591220 4.112897 11 O 2.467369 3.361845 3.343039 3.113299 3.260635 12 O 2.305462 3.387373 4.070235 3.674575 2.381566 13 O 4.320374 2.440376 2.995961 4.280055 5.182025 14 O 3.800562 2.331232 3.653979 4.450363 4.299959 15 C 3.672410 4.546790 5.233852 4.955610 3.810696 16 H 4.002708 5.115252 5.548020 5.147344 4.207630 17 H 4.292524 5.219643 6.027613 5.668009 4.167933 18 H 4.073923 4.461504 5.253394 5.262451 4.405391 19 C 5.210970 3.690287 4.907209 5.828422 5.722876 20 H 5.461803 4.083104 5.149882 6.081209 6.087666 21 H 5.624452 4.321614 5.651600 6.418603 5.954050 22 H 5.793151 4.016090 5.123095 6.198777 6.342818 6 7 8 9 10 6 H 0.000000 7 H 3.147863 0.000000 8 H 3.444684 2.800194 0.000000 9 C 3.096518 3.767894 3.379363 0.000000 10 C 2.153509 2.896702 4.620239 3.504745 0.000000 11 O 4.029711 3.845088 3.815480 1.208264 3.923052 12 O 3.444476 4.957750 4.448547 1.382108 4.001052 13 O 3.223932 2.928269 5.238939 4.389306 1.206574 14 O 2.485830 4.210600 5.501024 3.748693 1.381652 15 C 4.729165 5.992808 5.720773 2.410095 4.823192 16 H 5.420107 6.220229 5.790251 2.625754 5.485974 17 H 5.195681 6.868530 6.392865 3.253354 5.511938 18 H 4.770565 5.904942 6.142047 2.777090 4.395528 19 C 3.896573 5.275463 6.884862 4.969067 2.410901 20 H 4.511391 5.410142 7.146659 4.948823 2.761269 21 H 4.290726 6.150721 7.464995 5.368957 3.256943 22 H 4.225214 5.344844 7.219900 5.737249 2.642823 11 12 13 14 15 11 O 0.000000 12 O 2.262177 0.000000 13 O 4.543763 5.029246 0.000000 14 O 4.327982 3.747205 2.263191 0.000000 15 C 2.676149 1.452731 5.711542 4.395666 0.000000 16 H 2.500665 2.101034 6.279257 5.258669 1.095419 17 H 3.706524 2.001070 6.481959 4.877049 1.094846 18 H 2.855429 2.079921 5.156696 3.881422 1.094443 19 C 5.365379 4.864239 2.680902 1.452429 5.185814 20 H 5.109250 4.905658 2.804309 2.085029 4.979388 21 H 5.890539 4.982213 3.720270 2.000526 5.213599 22 H 6.117490 5.779506 2.555839 2.098187 6.212041 16 17 18 19 20 16 H 0.000000 17 H 1.816952 0.000000 18 H 1.802663 1.815009 0.000000 19 C 6.060006 5.608032 4.434139 0.000000 20 H 5.744481 5.507330 4.077562 1.093772 0.000000 21 H 6.188861 5.424124 4.501262 1.095041 1.815842 22 H 7.057727 6.664233 5.480717 1.095426 1.799784 21 22 21 H 0.000000 22 H 1.816095 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 -1.400548 1.060405 -0.748580 2 6 0 0.627519 1.101035 -0.491439 3 6 0 0.149294 2.268030 0.160692 4 6 0 -1.137246 2.403115 -0.344396 5 1 0 -1.880538 0.892991 -1.728533 6 1 0 0.588096 1.002348 -1.593581 7 1 0 0.588098 2.830432 0.969063 8 1 0 -1.768733 3.255311 -0.482112 9 6 0 -1.707975 -0.054993 0.194857 10 6 0 1.772382 0.341184 0.079121 11 8 0 -1.903467 -0.068192 1.387128 12 8 0 -1.865024 -1.191198 -0.576243 13 8 0 2.558127 0.664180 0.935917 14 8 0 1.868441 -0.870595 -0.577632 15 6 0 -2.184035 -2.416854 0.135392 16 1 0 -3.005813 -2.244814 0.838972 17 1 0 -2.470179 -3.096050 -0.674239 18 1 0 -1.287588 -2.760208 0.661031 19 6 0 2.949708 -1.748430 -0.165543 20 1 0 2.737571 -2.132609 0.836327 21 1 0 2.919269 -2.537189 -0.924520 22 1 0 3.900617 -1.204728 -0.176384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1427971 0.7364939 0.5194640 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 421.0752221109 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998589 0.014403 0.044508 -0.025118 Ang= 6.09 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) = -0.145352408843 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9963 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 -0.014293189 -0.004280824 -0.003092521 2 6 0.004842395 0.003497075 -0.007604556 3 6 -0.002557713 0.008272856 0.005266667 4 6 -0.000029140 -0.006356733 0.007968897 5 1 0.002906373 -0.001459603 -0.000065155 6 1 0.003494338 -0.001174849 0.001085813 7 1 0.005811683 -0.002011790 -0.002895979 8 1 0.001088916 0.001309924 -0.000869614 9 6 0.004665630 0.003236600 -0.000574356 10 6 -0.010343964 -0.003014457 0.002272324 11 8 0.003278438 0.001007760 -0.002492154 12 8 -0.000000768 -0.001199701 -0.000152102 13 8 0.001021312 0.000903803 0.000811000 14 8 0.000111776 0.001427564 0.000529535 15 6 0.000059386 -0.000060166 -0.000087688 16 1 -0.000000350 -0.000005529 -0.000028125 17 1 0.000005118 -0.000034913 -0.000007797 18 1 -0.000086034 -0.000053529 -0.000045914 19 6 0.000436275 0.000070561 -0.000251916 20 1 -0.000256005 0.000000054 0.000190128 21 1 -0.000080606 -0.000020206 0.000080523 22 1 -0.000073871 -0.000053898 -0.000037010 ------------------------------------------------------------------- Cartesian Forces: Max 0.014293189 RMS 0.003451093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011595385 RMS 0.002977176 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38245 -0.00091 0.00017 0.00035 0.00111 Eigenvalues --- 0.00677 0.01413 0.01491 0.01552 0.03090 Eigenvalues --- 0.03191 0.04344 0.04774 0.04977 0.06014 Eigenvalues --- 0.06018 0.06039 0.06051 0.07678 0.08271 Eigenvalues --- 0.08580 0.08777 0.10689 0.11007 0.11359 Eigenvalues --- 0.11734 0.12332 0.13133 0.13490 0.14274 Eigenvalues --- 0.14299 0.14878 0.14904 0.15699 0.16439 Eigenvalues --- 0.17487 0.21253 0.21403 0.22380 0.25546 Eigenvalues --- 0.25605 0.25874 0.25894 0.26280 0.26298 Eigenvalues --- 0.27653 0.27685 0.27711 0.28065 0.34117 Eigenvalues --- 0.35707 0.37426 0.38052 0.38943 0.50019 Eigenvalues --- 0.50119 0.57044 0.59624 0.92244 0.92767 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 D9 1 -0.48865 -0.46999 0.25817 0.24669 0.23521 A11 D3 A8 R7 D10 1 0.22462 0.22303 0.21061 -0.16389 0.16162 RFO step: Lambda0=3.162853365D-04 Lambda=-1.06330288D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.34646016 RMS(Int)= 0.05938430 Iteration 2 RMS(Cart)= 0.26844729 RMS(Int)= 0.01463807 Iteration 3 RMS(Cart)= 0.06368529 RMS(Int)= 0.00133740 Iteration 4 RMS(Cart)= 0.00132591 RMS(Int)= 0.00112486 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00112486 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69613 0.00620 0.00000 -0.00994 -0.00994 2.68619 R2 2.08618 -0.00143 0.00000 -0.03003 -0.03003 2.05615 R3 2.82114 -0.00740 0.00000 -0.03258 -0.03258 2.78856 R4 2.68305 0.00012 0.00000 -0.00956 -0.00956 2.67348 R5 2.09241 -0.00137 0.00000 -0.02558 -0.02558 2.06682 R6 2.81158 -0.00349 0.00000 -0.00040 -0.00040 2.81118 R7 2.62430 -0.00151 0.00000 -0.02519 -0.02519 2.59912 R8 2.03732 0.00050 0.00000 0.00692 0.00692 2.04425 R9 2.02119 0.00098 0.00000 0.01272 0.01272 2.03391 R10 2.28329 -0.00296 0.00000 0.00232 0.00232 2.28561 R11 2.61180 0.00114 0.00000 -0.00025 -0.00025 2.61155 R12 2.28009 0.00128 0.00000 0.00168 0.00168 2.28178 R13 2.61094 -0.00146 0.00000 -0.00548 -0.00548 2.60546 R14 2.74526 0.00005 0.00000 -0.00209 -0.00209 2.74317 R15 2.74469 0.00001 0.00000 0.00180 0.00180 2.74650 R16 2.07004 -0.00002 0.00000 -0.00026 -0.00026 2.06978 R17 2.06896 0.00002 0.00000 0.00008 0.00008 2.06904 R18 2.06820 -0.00005 0.00000 -0.00058 -0.00058 2.06762 R19 2.06693 0.00024 0.00000 0.00206 0.00206 2.06898 R20 2.06933 -0.00002 0.00000 -0.00025 -0.00025 2.06907 R21 2.07006 -0.00008 0.00000 -0.00170 -0.00170 2.06835 A1 2.06511 0.00266 0.00000 0.06761 0.06375 2.12886 A2 2.16774 -0.00586 0.00000 -0.05739 -0.06127 2.10647 A3 1.93706 0.00456 0.00000 0.06685 0.06274 1.99980 A4 2.11584 0.00165 0.00000 0.06948 0.06634 2.18218 A5 2.09765 -0.00047 0.00000 -0.03440 -0.03786 2.05979 A6 1.94292 0.00084 0.00000 0.03975 0.03588 1.97880 A7 1.79768 -0.00825 0.00000 0.02331 0.02325 1.82093 A8 2.26020 -0.00099 0.00000 -0.08240 -0.08258 2.17761 A9 2.21309 0.00838 0.00000 0.06200 0.06208 2.27517 A10 1.75429 -0.00318 0.00000 0.06734 0.06546 1.81975 A11 2.21982 0.00230 0.00000 -0.04122 -0.04310 2.17672 A12 2.30676 0.00086 0.00000 -0.03346 -0.03535 2.27141 A13 2.29839 -0.00344 0.00000 -0.03469 -0.03494 2.26344 A14 1.85984 0.00201 0.00000 0.03461 0.03437 1.89421 A15 2.12136 0.00157 0.00000 0.00328 0.00306 2.12442 A16 2.26101 -0.00097 0.00000 -0.00236 -0.00240 2.25862 A17 1.89561 -0.00005 0.00000 -0.00203 -0.00206 1.89355 A18 2.12592 0.00102 0.00000 0.00490 0.00487 2.13079 A19 2.03223 0.00066 0.00000 0.00214 0.00214 2.03438 A20 2.03418 0.00002 0.00000 -0.00378 -0.00378 2.03039 A21 1.92503 -0.00001 0.00000 -0.00024 -0.00024 1.92478 A22 1.79111 -0.00001 0.00000 0.00032 0.00032 1.79143 A23 1.89662 0.00013 0.00000 0.00155 0.00155 1.89817 A24 1.95663 -0.00002 0.00000 0.00007 0.00007 1.95670 A25 1.93400 0.00000 0.00000 0.00037 0.00037 1.93437 A26 1.95478 -0.00008 0.00000 -0.00201 -0.00201 1.95277 A27 1.90476 -0.00031 0.00000 0.00454 0.00455 1.90930 A28 1.79056 0.00000 0.00000 -0.00364 -0.00364 1.78692 A29 1.92138 0.00015 0.00000 -0.00523 -0.00523 1.91615 A30 1.95679 -0.00005 0.00000 0.00061 0.00061 1.95740 A31 1.93025 0.00014 0.00000 0.00100 0.00101 1.93126 A32 1.95496 0.00005 0.00000 0.00233 0.00232 1.95728 D1 -2.37654 -0.00029 0.00000 -0.01229 -0.01180 -2.38834 D2 0.69883 -0.00044 0.00000 -0.11731 -0.11661 0.58221 D3 1.30409 -0.00480 0.00000 -0.20426 -0.20496 1.09914 D4 -1.90373 -0.00494 0.00000 -0.30928 -0.30977 -2.21350 D5 0.11910 0.00052 0.00000 0.47708 0.47725 0.59634 D6 -3.11509 0.00246 0.00000 0.51920 0.51896 -2.59613 D7 -2.51732 -0.00347 0.00000 0.29361 0.29384 -2.22347 D8 0.53168 -0.00153 0.00000 0.33572 0.33556 0.86724 D9 0.92271 0.00719 0.00000 0.15018 0.14978 1.07249 D10 -2.38004 0.00225 0.00000 0.17812 0.17644 -2.20360 D11 -2.78386 0.01160 0.00000 0.31516 0.31684 -2.46702 D12 0.19657 0.00665 0.00000 0.34310 0.34351 0.54008 D13 -0.24279 -0.00235 0.00000 -0.13297 -0.13244 -0.37523 D14 2.93733 -0.00221 0.00000 -0.14840 -0.14785 2.78948 D15 2.38503 0.00195 0.00000 0.02892 0.02836 2.41340 D16 -0.71803 0.00209 0.00000 0.01348 0.01295 -0.70508 D17 0.39961 -0.00447 0.00000 -0.10360 -0.10294 0.29667 D18 -2.67078 -0.00438 0.00000 0.00939 0.00992 -2.66087 D19 -2.58673 0.00140 0.00000 -0.11261 -0.11314 -2.69987 D20 0.62606 0.00149 0.00000 0.00038 -0.00028 0.62578 D21 -3.13371 -0.00070 0.00000 -0.03747 -0.03792 3.11155 D22 -0.07323 0.00067 0.00000 -0.00329 -0.00284 -0.07607 D23 3.12682 0.00005 0.00000 0.01481 0.01484 -3.14153 D24 0.02018 0.00023 0.00000 0.00099 0.00096 0.02114 D25 0.84622 0.00003 0.00000 0.00916 0.00916 0.85538 D26 2.93371 -0.00001 0.00000 0.00931 0.00931 2.94301 D27 -1.27703 -0.00005 0.00000 0.00786 0.00786 -1.26917 D28 1.22389 0.00005 0.00000 -0.11616 -0.11616 1.10773 D29 -2.98121 -0.00015 0.00000 -0.11531 -0.11532 -3.09654 D30 -0.89766 -0.00002 0.00000 -0.11701 -0.11700 -1.01466 Item Value Threshold Converged? Maximum Force 0.011595 0.000450 NO RMS Force 0.002977 0.000300 NO Maximum Displacement 2.318378 0.001800 NO RMS Displacement 0.652067 0.001200 NO Predicted change in Energy=-9.964495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175226 1.808147 -0.552004 2 6 0 0.795856 1.040760 -0.546216 3 6 0 0.846998 2.220415 0.233084 4 6 0 -0.361849 2.834187 0.001389 5 1 0 -1.825179 1.985922 -1.406317 6 1 0 0.694556 1.011404 -1.634835 7 1 0 1.628764 2.457995 0.942040 8 1 0 -0.628991 3.876215 0.036532 9 6 0 -1.511673 0.606541 0.235692 10 6 0 1.383449 -0.200511 0.025598 11 8 0 -1.706477 0.491461 1.423834 12 8 0 -1.650380 -0.461588 -0.630170 13 8 0 2.206351 -0.326778 0.900160 14 8 0 0.849463 -1.283774 -0.639500 15 6 0 -1.945995 -1.749736 -0.029756 16 1 0 -2.775489 -1.656677 0.679412 17 1 0 -2.212021 -2.362909 -0.896951 18 1 0 -1.045972 -2.119557 0.470569 19 6 0 1.310945 -2.594081 -0.212351 20 1 0 1.011819 -2.763866 0.827078 21 1 0 0.791708 -3.263497 -0.905961 22 1 0 2.398810 -2.655714 -0.315986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115202 0.000000 3 C 2.208103 1.414747 0.000000 4 C 1.421472 2.203754 1.375394 0.000000 5 H 1.088069 2.915979 3.143748 2.200573 0.000000 6 H 2.302913 1.093717 2.230262 2.667538 2.711267 7 H 3.242967 2.217476 1.081768 2.233582 4.203256 8 H 2.218480 3.226390 2.226848 1.076301 2.661933 9 C 1.475642 2.474796 2.857958 2.517816 2.167297 10 C 3.303808 1.487612 2.488315 3.500863 4.138378 11 O 2.433069 3.231794 3.305661 3.052824 3.202696 12 O 2.320254 2.871962 3.765002 3.594622 2.573571 13 O 4.254615 2.439602 2.963279 4.170748 5.188609 14 O 3.696891 2.327023 3.611198 4.340002 4.293325 15 C 3.677684 3.946054 4.861274 4.850034 3.983046 16 H 4.010266 4.640348 5.324796 5.143270 4.303706 17 H 4.311802 4.555798 5.625072 5.589271 4.395616 18 H 4.060693 3.796549 4.740790 5.022722 4.580920 19 C 5.067151 3.686306 4.857265 5.684190 5.677787 20 H 5.252460 4.050648 5.022255 5.822965 5.966331 21 H 5.451210 4.319267 5.601230 6.271820 5.886838 22 H 5.723241 4.035640 5.146477 6.153127 6.369905 6 7 8 9 10 6 H 0.000000 7 H 3.099300 0.000000 8 H 3.571049 2.815804 0.000000 9 C 2.920656 3.713376 3.392575 0.000000 10 C 2.168029 2.822711 4.546397 3.012840 0.000000 11 O 3.923105 3.901694 3.813416 1.209493 3.461434 12 O 2.945807 4.663539 4.506026 1.381975 3.114853 13 O 3.240749 2.844350 5.142973 3.890541 1.207464 14 O 2.506498 4.136354 5.410022 3.148685 1.378752 15 C 4.143993 5.606094 5.778427 2.410630 3.672650 16 H 4.951323 6.032988 5.969392 2.629880 4.454734 17 H 4.514272 6.432312 6.504156 3.254381 4.295866 18 H 4.155127 5.322639 6.025907 2.775546 3.127751 19 C 3.924655 5.192023 6.759440 4.290908 2.406461 20 H 4.518223 5.259436 6.885339 4.251751 2.711322 21 H 4.337681 6.070523 7.340448 4.646088 3.255741 22 H 4.253422 5.322182 7.208186 5.122356 2.678742 11 12 13 14 15 11 O 0.000000 12 O 2.265035 0.000000 13 O 4.031622 4.151440 0.000000 14 O 3.733850 2.631595 2.264407 0.000000 15 C 2.682024 1.451623 4.486818 2.898878 0.000000 16 H 2.512259 2.099789 5.161016 3.875417 1.095280 17 H 3.713360 2.000408 5.186275 3.256301 1.094887 18 H 2.856991 2.079855 3.738477 2.350205 1.094137 19 C 4.615464 3.673083 2.679570 1.453384 3.369558 20 H 4.282803 3.809377 2.715077 2.089948 3.242112 21 H 5.076277 3.727002 3.726608 1.998409 3.248728 22 H 5.457569 4.616149 2.634387 2.094601 4.447477 16 17 18 19 20 16 H 0.000000 17 H 1.816915 0.000000 18 H 1.802526 1.813560 0.000000 19 C 4.286363 3.596305 2.499322 0.000000 20 H 3.948591 3.677796 2.185575 1.094860 0.000000 21 H 4.221395 3.135846 2.565249 1.094907 1.817005 22 H 5.363045 4.656502 3.573885 1.094526 1.800565 21 22 21 H 0.000000 22 H 1.816658 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 -1.996439 -0.393223 -0.630294 2 6 0 -0.563075 1.162255 -0.624498 3 6 0 -1.672325 1.667476 0.093712 4 6 0 -2.675528 0.757312 -0.144816 5 1 0 -2.365452 -0.964511 -1.479621 6 1 0 -0.529822 1.017717 -1.708111 7 1 0 -1.635758 2.507315 0.774561 8 1 0 -3.743657 0.889163 -0.156620 9 6 0 -1.032783 -1.115009 0.222883 10 6 0 0.783454 1.278213 -0.002884 11 8 0 -1.043764 -1.295005 1.418857 12 8 0 -0.055826 -1.664289 -0.585636 13 8 0 1.166924 2.029948 0.860721 14 8 0 1.622209 0.362828 -0.602482 15 6 0 1.010620 -2.386374 0.084063 16 1 0 0.593154 -3.098758 0.803694 17 1 0 1.517982 -2.888637 -0.746054 18 1 0 1.663545 -1.665097 0.584646 19 6 0 2.992598 0.331029 -0.119422 20 1 0 3.000266 0.028623 0.932819 21 1 0 3.452949 -0.421061 -0.768466 22 1 0 3.451307 1.317333 -0.240990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410629 0.9546372 0.6421684 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 438.6024092166 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.911586 -0.000229 -0.019609 -0.410641 Ang= -48.55 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) = -0.144112044985 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9964 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 -0.000560911 0.002528282 0.004272611 2 6 0.008301263 -0.006273201 -0.002850775 3 6 0.012879624 -0.002590149 0.008865103 4 6 -0.011365603 0.009301935 -0.012590214 5 1 -0.000434684 0.000912629 -0.001883614 6 1 -0.002019678 0.001980959 0.000116126 7 1 -0.000581460 0.001001144 0.000488497 8 1 0.000239989 0.000956886 0.001995724 9 6 -0.007155707 -0.007372688 0.003784582 10 6 0.002556844 0.001291244 -0.002627059 11 8 0.000648549 -0.000022210 -0.000268554 12 8 -0.003299592 0.000439665 -0.000770895 13 8 0.000456088 -0.000435184 0.001137045 14 8 0.002518675 -0.001402481 0.000232999 15 6 -0.003850402 -0.000372408 0.000318089 16 1 -0.000102831 0.000113155 -0.000141175 17 1 0.000088146 0.000288628 -0.000046589 18 1 -0.000957232 0.000510352 0.000528885 19 6 0.001242412 -0.000214775 -0.000574681 20 1 0.000658468 -0.000185652 0.000332703 21 1 0.000579255 -0.000375631 -0.000299926 22 1 0.000158789 -0.000080501 -0.000018884 ------------------------------------------------------------------- Cartesian Forces: Max 0.012879624 RMS 0.003819495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.052087670 RMS 0.010903204 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38160 -0.00335 0.00020 0.00082 0.00183 Eigenvalues --- 0.00696 0.01435 0.01476 0.02080 0.03057 Eigenvalues --- 0.03209 0.04590 0.04955 0.05343 0.06015 Eigenvalues --- 0.06019 0.06039 0.06052 0.08101 0.08201 Eigenvalues --- 0.08455 0.08816 0.10636 0.11099 0.11359 Eigenvalues --- 0.11849 0.12844 0.13220 0.13709 0.14278 Eigenvalues --- 0.14322 0.14878 0.14903 0.15716 0.16582 Eigenvalues --- 0.17484 0.21252 0.21435 0.23235 0.25545 Eigenvalues --- 0.25707 0.25874 0.25894 0.26279 0.26299 Eigenvalues --- 0.27674 0.27692 0.27950 0.28077 0.34139 Eigenvalues --- 0.35792 0.37422 0.38156 0.38941 0.50019 Eigenvalues --- 0.50118 0.57039 0.60104 0.92244 0.92767 Eigenvectors required to have negative eigenvalues: A10 A7 A12 D3 A9 1 -0.49198 -0.46630 0.25421 0.24380 0.23674 A11 A8 D9 D4 R7 1 0.22391 0.21828 0.21209 0.18276 -0.15800 RFO step: Lambda0=9.523470472D-03 Lambda=-2.73575989D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.35104805 RMS(Int)= 0.04975570 Iteration 2 RMS(Cart)= 0.21263186 RMS(Int)= 0.01262554 Iteration 3 RMS(Cart)= 0.01887011 RMS(Int)= 0.00119256 Iteration 4 RMS(Cart)= 0.00017768 RMS(Int)= 0.00118951 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00118951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68619 0.00883 0.00000 0.02968 0.02968 2.71587 R2 2.05615 0.00189 0.00000 0.02282 0.02282 2.07898 R3 2.78856 0.01038 0.00000 0.00290 0.00290 2.79146 R4 2.67348 0.00673 0.00000 0.06187 0.06187 2.73535 R5 2.06682 0.00002 0.00000 -0.00801 -0.00801 2.05882 R6 2.81118 0.00370 0.00000 0.00757 0.00757 2.81875 R7 2.59912 0.02757 0.00000 -0.02070 -0.02070 2.57842 R8 2.04425 0.00012 0.00000 -0.00904 -0.00904 2.03521 R9 2.03391 0.00093 0.00000 0.00588 0.00588 2.03979 R10 2.28561 -0.00037 0.00000 -0.00033 -0.00033 2.28528 R11 2.61155 0.00013 0.00000 -0.00352 -0.00352 2.60803 R12 2.28178 0.00118 0.00000 0.00742 0.00742 2.28919 R13 2.60546 -0.00006 0.00000 -0.00707 -0.00707 2.59840 R14 2.74317 0.00078 0.00000 0.00610 0.00610 2.74927 R15 2.74650 0.00145 0.00000 0.00754 0.00754 2.75403 R16 2.06978 0.00000 0.00000 -0.00096 -0.00096 2.06882 R17 2.06904 -0.00015 0.00000 -0.00061 -0.00061 2.06843 R18 2.06762 -0.00072 0.00000 -0.00237 -0.00237 2.06525 R19 2.06898 0.00016 0.00000 -0.00008 -0.00008 2.06891 R20 2.06907 0.00014 0.00000 0.00044 0.00044 2.06952 R21 2.06835 0.00016 0.00000 -0.00076 -0.00076 2.06759 A1 2.12886 -0.01060 0.00000 -0.10718 -0.10916 2.01970 A2 2.10647 0.01761 0.00000 0.09867 0.09622 2.20269 A3 1.99980 -0.00978 0.00000 -0.03642 -0.03966 1.96015 A4 2.18218 -0.00057 0.00000 -0.01916 -0.02111 2.16107 A5 2.05979 -0.00524 0.00000 -0.04477 -0.04705 2.01274 A6 1.97880 0.00257 0.00000 0.02432 0.02156 2.00037 A7 1.82093 0.03781 0.00000 -0.06796 -0.06943 1.75149 A8 2.17761 -0.01670 0.00000 -0.01004 -0.01163 2.16598 A9 2.27517 -0.01896 0.00000 0.09087 0.08957 2.36474 A10 1.81975 0.05209 0.00000 0.03244 0.03237 1.85212 A11 2.17672 -0.02263 0.00000 0.00832 0.00830 2.18502 A12 2.27141 -0.02875 0.00000 -0.03707 -0.03720 2.23421 A13 2.26344 -0.00194 0.00000 -0.03398 -0.03641 2.22703 A14 1.89421 0.00317 0.00000 0.02742 0.02483 1.91904 A15 2.12442 -0.00171 0.00000 0.00069 -0.00204 2.12238 A16 2.25862 -0.00407 0.00000 -0.03967 -0.04038 2.21824 A17 1.89355 0.00869 0.00000 0.05765 0.05691 1.95046 A18 2.13079 -0.00473 0.00000 -0.01942 -0.02019 2.11060 A19 2.03438 -0.00218 0.00000 -0.01655 -0.01655 2.01782 A20 2.03039 -0.00294 0.00000 -0.01900 -0.01900 2.01139 A21 1.92478 -0.00044 0.00000 -0.01106 -0.01107 1.91372 A22 1.79143 -0.00027 0.00000 -0.00828 -0.00831 1.78312 A23 1.89817 0.00044 0.00000 0.01596 0.01597 1.91415 A24 1.95670 0.00010 0.00000 0.00377 0.00372 1.96042 A25 1.93437 -0.00036 0.00000 -0.00691 -0.00689 1.92748 A26 1.95277 0.00054 0.00000 0.00677 0.00677 1.95954 A27 1.90930 0.00073 0.00000 0.02647 0.02647 1.93577 A28 1.78692 0.00069 0.00000 -0.00601 -0.00609 1.78083 A29 1.91615 -0.00039 0.00000 -0.01765 -0.01767 1.89848 A30 1.95740 0.00025 0.00000 0.00581 0.00574 1.96314 A31 1.93126 -0.00057 0.00000 -0.00666 -0.00661 1.92465 A32 1.95728 -0.00060 0.00000 -0.00139 -0.00150 1.95578 D1 -2.38834 0.00120 0.00000 0.05747 0.05875 -2.32959 D2 0.58221 0.00328 0.00000 0.07411 0.07588 0.65809 D3 1.09914 0.01267 0.00000 0.22048 0.21870 1.31784 D4 -2.21350 0.01475 0.00000 0.23712 0.23583 -1.97766 D5 0.59634 -0.00540 0.00000 0.14202 0.14031 0.73665 D6 -2.59613 -0.01637 0.00000 0.00807 0.00772 -2.58841 D7 -2.22347 0.00591 0.00000 0.30957 0.30992 -1.91356 D8 0.86724 -0.00505 0.00000 0.17562 0.17733 1.04457 D9 1.07249 -0.00968 0.00000 0.04833 0.04950 1.12199 D10 -2.20360 0.00461 0.00000 0.14628 0.14332 -2.06027 D11 -2.46702 -0.01910 0.00000 -0.06792 -0.06496 -2.53198 D12 0.54008 -0.00482 0.00000 0.03003 0.02886 0.56894 D13 -0.37523 0.00451 0.00000 0.06683 0.06748 -0.30775 D14 2.78948 0.01011 0.00000 0.13893 0.13913 2.92861 D15 2.41340 -0.00431 0.00000 -0.04388 -0.04408 2.36932 D16 -0.70508 0.00130 0.00000 0.02822 0.02757 -0.67751 D17 0.29667 0.01681 0.00000 0.04724 0.04878 0.34545 D18 -2.66087 0.01297 0.00000 0.02241 0.02442 -2.63645 D19 -2.69987 0.00072 0.00000 -0.04621 -0.04822 -2.74809 D20 0.62578 -0.00311 0.00000 -0.07104 -0.07259 0.55319 D21 3.11155 0.01175 0.00000 0.26758 0.26860 -2.90303 D22 -0.07607 0.00181 0.00000 0.14511 0.14409 0.06802 D23 -3.14153 -0.00589 0.00000 -0.15233 -0.15275 2.98890 D24 0.02114 -0.00077 0.00000 -0.08615 -0.08573 -0.06459 D25 0.85538 0.00066 0.00000 0.11462 0.11456 0.96994 D26 2.94301 0.00042 0.00000 0.10926 0.10930 3.05232 D27 -1.26917 0.00109 0.00000 0.11983 0.11985 -1.14932 D28 1.10773 -0.00048 0.00000 -0.27723 -0.27733 0.83040 D29 -3.09654 0.00050 0.00000 -0.26186 -0.26190 2.92475 D30 -1.01466 0.00000 0.00000 -0.27469 -0.27456 -1.28922 Item Value Threshold Converged? Maximum Force 0.052088 0.000450 NO RMS Force 0.010903 0.000300 NO Maximum Displacement 2.233307 0.001800 NO RMS Displacement 0.540253 0.001200 NO Predicted change in Energy=-1.351847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113370 1.651446 -0.477959 2 6 0 0.851092 0.969614 -0.548750 3 6 0 0.933574 2.153974 0.279322 4 6 0 -0.287538 2.710767 0.033228 5 1 0 -1.701564 1.895203 -1.375141 6 1 0 0.771027 0.993566 -1.635018 7 1 0 1.773864 2.393104 0.909107 8 1 0 -0.558221 3.755470 0.054579 9 6 0 -1.720444 0.560173 0.311116 10 6 0 1.532929 -0.239413 -0.002598 11 8 0 -2.255485 0.641052 1.392618 12 8 0 -1.813429 -0.581862 -0.458182 13 8 0 2.371279 -0.273341 0.871177 14 8 0 1.189258 -1.375500 -0.696757 15 6 0 -2.663546 -1.633774 0.077888 16 1 0 -3.666048 -1.236463 0.266717 17 1 0 -2.654314 -2.372043 -0.730164 18 1 0 -2.227787 -2.024410 1.000879 19 6 0 1.958695 -2.566429 -0.359731 20 1 0 2.023566 -2.695596 0.725505 21 1 0 1.376038 -3.358659 -0.841621 22 1 0 2.959892 -2.472519 -0.790877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.080629 0.000000 3 C 2.239640 1.447485 0.000000 4 C 1.437175 2.160275 1.364439 0.000000 5 H 1.100147 2.838254 3.122204 2.155949 0.000000 6 H 2.307064 1.089478 2.244474 2.617706 2.644653 7 H 3.287876 2.236779 1.076987 2.262178 4.188590 8 H 2.240247 3.179806 2.200171 1.079412 2.609966 9 C 1.477178 2.742227 3.095969 2.599134 2.150843 10 C 3.286976 1.491620 2.483346 3.466835 4.111253 11 O 2.413375 3.678000 3.701143 3.162986 3.088723 12 O 2.340542 3.084631 3.946483 3.662135 2.643706 13 O 4.203302 2.423241 2.882558 4.083670 5.131917 14 O 3.809511 2.373989 3.670871 4.405835 4.417529 15 C 3.674871 4.418482 5.227511 4.952014 3.935782 16 H 3.925650 5.092770 5.714170 5.200911 4.045026 17 H 4.315852 4.846385 5.863175 5.658565 4.419629 18 H 4.115921 4.565635 5.289021 5.207957 4.613649 19 C 5.219390 3.710271 4.872521 5.748807 5.859583 20 H 5.494130 4.053663 4.990540 5.920237 6.274133 21 H 5.606296 4.369816 5.642819 6.353800 6.112229 22 H 5.804866 4.044001 5.162919 6.171824 6.414635 6 7 8 9 10 6 H 0.000000 7 H 3.071964 0.000000 8 H 3.499965 2.832822 0.000000 9 C 3.191034 3.990917 3.409765 0.000000 10 C 2.183009 2.796319 4.509465 3.364846 0.000000 11 O 4.295418 4.420308 3.790865 1.209320 4.132061 12 O 3.247511 4.856806 4.544329 1.380112 3.394545 13 O 3.232162 2.732814 5.047783 4.213147 1.211389 14 O 2.582194 4.137987 5.472207 3.637171 1.375013 15 C 4.651156 6.049568 5.785922 2.399425 4.422796 16 H 5.317637 6.571077 5.884131 2.648631 5.300566 17 H 4.886619 6.708397 6.523485 3.248733 4.755046 18 H 5.004900 5.961213 6.090152 2.722727 4.282075 19 C 3.963645 5.122605 6.817106 4.874602 2.392452 20 H 4.555309 5.098130 6.980833 4.978892 2.608389 21 H 4.465129 6.025454 7.426666 5.125842 3.233925 22 H 4.185386 5.288752 7.202761 5.684819 2.764846 11 12 13 14 15 11 O 0.000000 12 O 2.261944 0.000000 13 O 4.744993 4.401608 0.000000 14 O 4.505355 3.114949 2.251742 0.000000 15 C 2.658921 1.454850 5.275372 3.938386 0.000000 16 H 2.604305 2.094321 6.143475 4.951930 1.094770 17 H 3.707291 1.996450 5.676744 3.970801 1.094566 18 H 2.694237 2.093203 4.922852 3.870304 1.092884 19 C 5.578349 4.263463 2.635074 1.457371 4.735660 20 H 5.467041 4.537787 2.451417 2.112238 4.849319 21 H 5.846150 4.246213 3.666520 1.997196 4.487646 22 H 6.454621 5.144887 2.818736 2.085055 5.751635 16 17 18 19 20 16 H 0.000000 17 H 1.818494 0.000000 18 H 1.796788 1.816393 0.000000 19 C 5.813689 4.631939 4.435276 0.000000 20 H 5.891626 4.909808 4.312809 1.094819 0.000000 21 H 5.581645 4.150852 4.261758 1.095142 1.820667 22 H 6.822714 5.615433 5.506651 1.094122 1.796075 21 22 21 H 0.000000 22 H 1.815603 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 -1.587214 0.940408 -0.682872 2 6 0 0.470924 1.232620 -0.595161 3 6 0 -0.062554 2.359911 0.139569 4 6 0 -1.378058 2.282847 -0.214272 5 1 0 -2.144848 0.845536 -1.626466 6 1 0 0.479611 1.166868 -1.682618 7 1 0 0.521832 2.986543 0.792045 8 1 0 -2.094176 3.086922 -0.290223 9 6 0 -1.696232 -0.269883 0.156988 10 6 0 1.579054 0.497482 0.080526 11 8 0 -2.297787 -0.393313 1.198790 12 8 0 -1.196183 -1.361704 -0.523150 13 8 0 2.265317 0.892182 0.997433 14 8 0 1.847744 -0.700509 -0.538572 15 6 0 -1.517580 -2.660203 0.048857 16 1 0 -2.603026 -2.758446 0.152189 17 1 0 -1.106894 -3.348611 -0.696465 18 1 0 -1.030659 -2.764377 1.021715 19 6 0 3.042811 -1.389108 -0.067851 20 1 0 3.068489 -1.423749 1.026119 21 1 0 2.925705 -2.381659 -0.515586 22 1 0 3.924336 -0.866722 -0.451424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1317387 0.8101216 0.5411855 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 424.6030540595 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936714 -0.016754 0.036145 0.347821 Ang= -40.99 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) = -0.143804700153 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9964 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 0.022082176 -0.003309008 -0.006076209 2 6 -0.011313260 -0.003740506 0.008321064 3 6 0.004213831 -0.010881285 -0.011266700 4 6 -0.007465504 0.014178480 0.007243630 5 1 0.001290322 -0.004437091 -0.001678177 6 1 0.000609080 0.000902046 -0.000472761 7 1 -0.002519364 0.003021278 0.001029798 8 1 -0.003020372 -0.000759316 0.002584217 9 6 -0.007496461 0.004673827 0.001214852 10 6 0.001214425 0.002008928 -0.004128880 11 8 0.003991336 -0.002227117 0.002014488 12 8 -0.000844602 0.001837178 0.000243097 13 8 -0.000960839 0.000500037 0.002414575 14 8 0.001633762 0.000488307 -0.000310000 15 6 0.000866166 -0.000298393 -0.000270671 16 1 -0.000103777 -0.000212043 -0.000241344 17 1 0.000029478 -0.000434021 0.000027284 18 1 0.000790374 -0.000350959 0.000448649 19 6 -0.002176042 -0.001118895 -0.001650455 20 1 -0.000890865 0.000265266 0.000307428 21 1 0.000355885 -0.000508771 0.000544100 22 1 -0.000285749 0.000402057 -0.000297984 ------------------------------------------------------------------- Cartesian Forces: Max 0.022082176 RMS 0.004817209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039566189 RMS 0.006625554 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39587 -0.00477 0.00020 0.00099 0.00258 Eigenvalues --- 0.00701 0.01470 0.01570 0.02063 0.03093 Eigenvalues --- 0.03240 0.04585 0.05026 0.05263 0.06015 Eigenvalues --- 0.06019 0.06039 0.06052 0.08171 0.08520 Eigenvalues --- 0.08781 0.09332 0.10687 0.11164 0.11360 Eigenvalues --- 0.11951 0.12911 0.13300 0.14148 0.14286 Eigenvalues --- 0.14616 0.14877 0.14903 0.16009 0.17024 Eigenvalues --- 0.17510 0.21251 0.21473 0.24258 0.25549 Eigenvalues --- 0.25869 0.25893 0.25948 0.26280 0.26302 Eigenvalues --- 0.27675 0.27693 0.28071 0.28745 0.34137 Eigenvalues --- 0.35830 0.37424 0.38171 0.39000 0.50016 Eigenvalues --- 0.50120 0.57089 0.60607 0.92243 0.92771 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47997 0.46157 -0.26083 -0.24697 -0.24489 A11 A8 D9 D4 R7 1 -0.22179 -0.21399 -0.20920 -0.20182 0.15837 RFO step: Lambda0=4.602808214D-03 Lambda=-1.02773456D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17140208 RMS(Int)= 0.03803012 Iteration 2 RMS(Cart)= 0.07518974 RMS(Int)= 0.00679636 Iteration 3 RMS(Cart)= 0.00713446 RMS(Int)= 0.00084372 Iteration 4 RMS(Cart)= 0.00004857 RMS(Int)= 0.00084314 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71587 -0.00680 0.00000 -0.02442 -0.02442 2.69144 R2 2.07898 -0.00030 0.00000 -0.01069 -0.01069 2.06829 R3 2.79146 0.00077 0.00000 0.02447 0.02447 2.81593 R4 2.73535 -0.00138 0.00000 -0.05825 -0.05825 2.67710 R5 2.05882 0.00045 0.00000 0.01615 0.01615 2.07496 R6 2.81875 -0.00330 0.00000 -0.02666 -0.02666 2.79209 R7 2.57842 -0.00652 0.00000 0.05636 0.05636 2.63478 R8 2.03521 -0.00069 0.00000 0.00372 0.00372 2.03893 R9 2.03979 0.00007 0.00000 -0.00798 -0.00798 2.03181 R10 2.28528 -0.00011 0.00000 -0.00399 -0.00399 2.28129 R11 2.60803 -0.00061 0.00000 0.00036 0.00036 2.60840 R12 2.28919 0.00106 0.00000 -0.00185 -0.00185 2.28734 R13 2.59840 0.00144 0.00000 0.00861 0.00861 2.60701 R14 2.74927 0.00000 0.00000 -0.00351 -0.00351 2.74576 R15 2.75403 -0.00105 0.00000 -0.00963 -0.00963 2.74440 R16 2.06882 -0.00002 0.00000 -0.00296 -0.00296 2.06585 R17 2.06843 0.00027 0.00000 0.00153 0.00153 2.06996 R18 2.06525 0.00082 0.00000 0.00460 0.00460 2.06986 R19 2.06891 0.00022 0.00000 0.00249 0.00249 2.07140 R20 2.06952 -0.00006 0.00000 -0.00018 -0.00018 2.06933 R21 2.06759 -0.00011 0.00000 -0.00370 -0.00370 2.06389 A1 2.01970 0.00726 0.00000 0.08597 0.08606 2.10576 A2 2.20269 -0.00968 0.00000 -0.06014 -0.06015 2.14254 A3 1.96015 0.00215 0.00000 -0.00873 -0.00881 1.95133 A4 2.16107 -0.00465 0.00000 -0.04206 -0.04281 2.11826 A5 2.01274 0.00760 0.00000 0.07906 0.07860 2.09134 A6 2.00037 -0.00196 0.00000 -0.01230 -0.01261 1.98776 A7 1.75149 -0.01975 0.00000 0.08519 0.08470 1.83620 A8 2.16598 0.01377 0.00000 0.05525 0.05473 2.22072 A9 2.36474 0.00572 0.00000 -0.13808 -0.13852 2.22622 A10 1.85212 -0.03957 0.00000 -0.05734 -0.05853 1.79359 A11 2.18502 0.01707 0.00000 0.02069 0.01945 2.20446 A12 2.23421 0.02197 0.00000 0.04973 0.04860 2.28281 A13 2.22703 0.00353 0.00000 0.03401 0.03311 2.26014 A14 1.91904 -0.00290 0.00000 -0.02428 -0.02522 1.89381 A15 2.12238 0.00027 0.00000 0.00314 0.00217 2.12454 A16 2.21824 0.00181 0.00000 0.03169 0.03131 2.24955 A17 1.95046 -0.00507 0.00000 -0.03754 -0.03793 1.91253 A18 2.11060 0.00349 0.00000 0.01013 0.00973 2.12034 A19 2.01782 0.00280 0.00000 0.01515 0.01515 2.03297 A20 2.01139 0.00526 0.00000 0.01832 0.01832 2.02971 A21 1.91372 0.00042 0.00000 -0.00502 -0.00502 1.90870 A22 1.78312 0.00030 0.00000 -0.00080 -0.00080 1.78232 A23 1.91415 -0.00063 0.00000 0.00576 0.00576 1.91990 A24 1.96042 -0.00016 0.00000 -0.00016 -0.00016 1.96026 A25 1.92748 0.00038 0.00000 0.00467 0.00467 1.93215 A26 1.95954 -0.00033 0.00000 -0.00482 -0.00482 1.95473 A27 1.93577 -0.00128 0.00000 0.01890 0.01892 1.95469 A28 1.78083 0.00139 0.00000 0.00302 0.00300 1.78383 A29 1.89848 -0.00065 0.00000 -0.02375 -0.02372 1.87476 A30 1.96314 -0.00043 0.00000 -0.00978 -0.00981 1.95333 A31 1.92465 0.00084 0.00000 0.00811 0.00819 1.93283 A32 1.95578 0.00007 0.00000 0.00270 0.00268 1.95846 D1 -2.32959 0.00160 0.00000 -0.07184 -0.07116 -2.40075 D2 0.65809 -0.00046 0.00000 0.01619 0.01587 0.67397 D3 1.31784 0.00109 0.00000 -0.11427 -0.11395 1.20389 D4 -1.97766 -0.00098 0.00000 -0.02624 -0.02691 -2.00458 D5 0.73665 -0.00325 0.00000 -0.03531 -0.03580 0.70085 D6 -2.58841 0.00223 0.00000 0.04320 0.04330 -2.54510 D7 -1.91356 -0.00515 0.00000 -0.10037 -0.10048 -2.01404 D8 1.04457 0.00033 0.00000 -0.02187 -0.02137 1.02320 D9 1.12199 0.00370 0.00000 -0.12618 -0.12818 0.99381 D10 -2.06027 -0.00181 0.00000 -0.08026 -0.07751 -2.13778 D11 -2.53198 0.00561 0.00000 -0.07271 -0.07546 -2.60744 D12 0.56894 0.00010 0.00000 -0.02679 -0.02479 0.54415 D13 -0.30775 0.00191 0.00000 0.12480 0.12443 -0.18332 D14 2.92861 -0.00108 0.00000 0.07272 0.07207 3.00068 D15 2.36932 0.00250 0.00000 0.16114 0.16179 2.53110 D16 -0.67751 -0.00049 0.00000 0.10906 0.10942 -0.56809 D17 0.34545 -0.00819 0.00000 0.00380 0.00194 0.34739 D18 -2.63645 -0.00522 0.00000 -0.08368 -0.08655 -2.72300 D19 -2.74809 -0.00186 0.00000 -0.05902 -0.05615 -2.80424 D20 0.55319 0.00112 0.00000 -0.14650 -0.14464 0.40855 D21 -2.90303 -0.00531 0.00000 -0.06896 -0.06839 -2.97142 D22 0.06802 0.00022 0.00000 0.00808 0.00750 0.07553 D23 2.98890 0.00325 0.00000 0.06724 0.06695 3.05585 D24 -0.06459 0.00054 0.00000 0.01726 0.01755 -0.04704 D25 0.96994 0.00015 0.00000 0.18863 0.18863 1.15857 D26 3.05232 0.00031 0.00000 0.18578 0.18579 -3.04508 D27 -1.14932 -0.00019 0.00000 0.18239 0.18239 -0.96693 D28 0.83040 0.00011 0.00000 -0.39080 -0.39089 0.43951 D29 2.92475 -0.00021 0.00000 -0.39170 -0.39169 2.53306 D30 -1.28922 0.00030 0.00000 -0.39726 -0.39718 -1.68641 Item Value Threshold Converged? Maximum Force 0.039566 0.000450 NO RMS Force 0.006626 0.000300 NO Maximum Displacement 0.804839 0.001800 NO RMS Displacement 0.202033 0.001200 NO Predicted change in Energy=-5.471198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139572 1.751686 -0.557539 2 6 0 0.828895 0.933904 -0.446288 3 6 0 0.846080 2.126558 0.318045 4 6 0 -0.331750 2.792968 -0.017498 5 1 0 -1.735851 1.919091 -1.459944 6 1 0 0.747522 0.957764 -1.541032 7 1 0 1.612867 2.451363 1.004106 8 1 0 -0.587191 3.836197 0.032069 9 6 0 -1.693688 0.646959 0.274935 10 6 0 1.478022 -0.284983 0.079058 11 8 0 -2.161929 0.684149 1.387012 12 8 0 -1.724986 -0.503073 -0.487751 13 8 0 2.205519 -0.404980 1.038974 14 8 0 1.182369 -1.355560 -0.739273 15 6 0 -2.435829 -1.636806 0.078408 16 1 0 -3.501291 -1.400842 0.143262 17 1 0 -2.228412 -2.426332 -0.651983 18 1 0 -2.031384 -1.876537 1.067691 19 6 0 1.838853 -2.610745 -0.418893 20 1 0 2.119845 -2.668759 0.639027 21 1 0 1.070741 -3.346682 -0.678748 22 1 0 2.720637 -2.690982 -1.058297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134480 0.000000 3 C 2.202269 1.416659 0.000000 4 C 1.424250 2.233176 1.394265 0.000000 5 H 1.094490 2.928483 3.141760 2.194496 0.000000 6 H 2.271276 1.098024 2.198172 2.618007 2.664182 7 H 3.241018 2.240745 1.078953 2.223039 4.191511 8 H 2.235609 3.264572 2.249203 1.075190 2.687158 9 C 1.490127 2.639303 2.939641 2.558466 2.151720 10 C 3.377139 1.477512 2.504395 3.571887 4.189922 11 O 2.442566 3.516873 3.503049 3.125592 3.132377 12 O 2.330561 2.930687 3.764922 3.609173 2.610011 13 O 4.288321 2.427697 2.962516 4.216722 5.213473 14 O 3.883222 2.335044 3.654608 4.474797 4.445078 15 C 3.683285 4.188350 4.999126 4.905023 3.937119 16 H 4.000908 4.954706 5.601136 5.259266 4.087665 17 H 4.318603 4.547595 5.578733 5.589365 4.447260 18 H 4.074396 4.286246 4.986636 5.086322 4.569800 19 C 5.284036 3.685824 4.895989 5.837187 5.863592 20 H 5.621023 3.977894 4.971978 6.022608 6.349838 21 H 5.558195 4.293709 5.567802 6.332419 6.017939 22 H 5.906714 4.134373 5.349483 6.361921 6.424514 6 7 8 9 10 6 H 0.000000 7 H 3.075287 0.000000 8 H 3.541395 2.775405 0.000000 9 C 3.058405 3.836778 3.384458 0.000000 10 C 2.168581 2.891623 4.609928 3.311589 0.000000 11 O 4.136812 4.185540 3.775060 1.207208 3.987381 12 O 3.058879 4.700594 4.515977 1.380305 3.260075 13 O 3.261789 2.917387 5.176936 4.110249 1.210410 14 O 2.486640 4.209200 5.539012 3.648343 1.379570 15 C 4.414533 5.827691 5.776969 2.409353 4.140731 16 H 5.143178 6.460274 5.994240 2.734640 5.103216 17 H 4.593332 6.425726 6.510054 3.254263 4.342516 18 H 4.749844 5.658208 5.982770 2.666559 3.978237 19 C 3.896724 5.263167 6.903051 4.855191 2.405685 20 H 4.448325 5.158096 7.071837 5.066516 2.531381 21 H 4.401847 6.061618 7.405926 4.949823 3.180275 22 H 4.176071 5.650166 7.398290 5.692594 2.937091 11 12 13 14 15 11 O 0.000000 12 O 2.261670 0.000000 13 O 4.514636 4.217746 0.000000 14 O 4.457111 3.040182 2.261107 0.000000 15 C 2.678488 1.452992 4.897162 3.720088 0.000000 16 H 2.772723 2.087924 5.861887 4.766297 1.093203 17 H 3.719814 1.994828 5.157998 3.575975 1.095375 18 H 2.583819 2.097542 4.485271 3.723539 1.095320 19 C 5.488523 4.141011 2.669310 1.452275 4.412343 20 H 5.489541 4.554399 2.300433 2.122042 4.704613 21 H 5.564632 3.992328 3.590529 1.995166 3.974041 22 H 6.419541 4.987588 3.144789 2.061891 5.384471 16 17 18 19 20 16 H 0.000000 17 H 1.817764 0.000000 18 H 1.800411 1.816142 0.000000 19 C 5.504272 4.078110 4.210431 0.000000 20 H 5.783646 4.542336 4.247831 1.096137 0.000000 21 H 5.036414 3.425226 3.851566 1.095045 1.815690 22 H 6.466884 4.972747 5.269236 1.092162 1.800654 21 22 21 H 0.000000 22 H 1.815531 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 -1.847094 0.574590 -0.758193 2 6 0 0.158951 1.262274 -0.515540 3 6 0 -0.669420 2.197710 0.152056 4 6 0 -1.964897 1.909232 -0.275137 5 1 0 -2.334526 0.273667 -1.690804 6 1 0 0.167354 1.185847 -1.610869 7 1 0 -0.359736 2.972649 0.835946 8 1 0 -2.844492 2.526147 -0.317092 9 6 0 -1.603907 -0.589416 0.139820 10 6 0 1.404687 0.794349 0.126509 11 8 0 -2.066524 -0.828829 1.228864 12 8 0 -0.814206 -1.502086 -0.529992 13 8 0 1.955133 1.219520 1.117130 14 8 0 1.948062 -0.234994 -0.614039 15 6 0 -0.649012 -2.801100 0.099659 16 1 0 -1.609064 -3.323881 0.109295 17 1 0 0.081168 -3.284454 -0.558407 18 1 0 -0.265025 -2.677730 1.118020 19 6 0 3.239065 -0.732948 -0.173066 20 1 0 3.405859 -0.551942 0.895078 21 1 0 3.164737 -1.801678 -0.399816 22 1 0 4.003762 -0.235665 -0.773705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1646766 0.8277549 0.5665546 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 427.4588953588 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993080 -0.002053 -0.002903 -0.117384 Ang= -13.49 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) = -0.145899950576 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9963 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 -0.006524088 0.002869360 0.007343408 2 6 0.003841734 0.006980091 -0.002957833 3 6 -0.000052581 0.009952967 -0.001767107 4 6 0.000675734 -0.012723654 -0.001381211 5 1 0.001629382 0.000180562 -0.001118523 6 1 -0.003078518 -0.002181721 0.000610798 7 1 -0.000531630 -0.004267508 0.003573792 8 1 0.001883870 -0.000178427 -0.002298574 9 6 0.000360063 -0.000255465 -0.003727185 10 6 0.000954587 -0.001526701 0.000705326 11 8 0.002186008 0.001167683 0.000472099 12 8 -0.003517797 0.001041214 -0.000634524 13 8 -0.000335794 0.000215121 0.001123431 14 8 0.003215803 0.002467950 0.000830858 15 6 0.001539809 -0.000615708 0.000196754 16 1 -0.000122545 0.000127657 -0.000206782 17 1 -0.000214335 -0.000273148 0.000186698 18 1 0.000120320 0.000052235 -0.000073177 19 6 -0.003028225 -0.002025138 -0.001034776 20 1 -0.000402270 0.000509407 0.000536255 21 1 0.000993714 -0.001864746 0.000280139 22 1 0.000406762 0.000347969 -0.000659867 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723654 RMS 0.002969613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014882962 RMS 0.002539847 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39734 -0.00254 0.00021 0.00059 0.00181 Eigenvalues --- 0.00809 0.01469 0.01553 0.02092 0.03107 Eigenvalues --- 0.03234 0.04625 0.05027 0.05540 0.06014 Eigenvalues --- 0.06020 0.06038 0.06053 0.08243 0.08466 Eigenvalues --- 0.08873 0.09465 0.10722 0.11159 0.11362 Eigenvalues --- 0.11958 0.12935 0.13309 0.14179 0.14294 Eigenvalues --- 0.14613 0.14877 0.14896 0.16236 0.17114 Eigenvalues --- 0.17518 0.21253 0.21477 0.24368 0.25552 Eigenvalues --- 0.25871 0.25893 0.25970 0.26279 0.26305 Eigenvalues --- 0.27675 0.27693 0.28084 0.28935 0.34148 Eigenvalues --- 0.35843 0.37423 0.38183 0.39018 0.50020 Eigenvalues --- 0.50133 0.57109 0.60602 0.92246 0.92771 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A9 A12 1 0.47355 0.46182 -0.26551 -0.25073 -0.24660 A11 D9 A8 D4 R7 1 -0.22222 -0.21722 -0.21170 -0.20287 0.15995 RFO step: Lambda0=4.416077039D-04 Lambda=-7.45047965D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12658058 RMS(Int)= 0.04301298 Iteration 2 RMS(Cart)= 0.06596032 RMS(Int)= 0.00312362 Iteration 3 RMS(Cart)= 0.00376284 RMS(Int)= 0.00102671 Iteration 4 RMS(Cart)= 0.00001302 RMS(Int)= 0.00102669 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69144 -0.00149 0.00000 -0.01198 -0.01198 2.67947 R2 2.06829 0.00006 0.00000 0.00099 0.00099 2.06927 R3 2.81593 -0.00317 0.00000 -0.01996 -0.01996 2.79597 R4 2.67710 -0.00219 0.00000 0.01268 0.01268 2.68978 R5 2.07496 -0.00043 0.00000 -0.01140 -0.01140 2.06356 R6 2.79209 0.00297 0.00000 0.02695 0.02695 2.81904 R7 2.63478 -0.00214 0.00000 -0.02632 -0.02632 2.60846 R8 2.03893 0.00061 0.00000 0.00384 0.00384 2.04277 R9 2.03181 -0.00073 0.00000 0.00468 0.00468 2.03649 R10 2.28129 -0.00038 0.00000 0.00142 0.00142 2.28271 R11 2.60840 0.00007 0.00000 -0.00221 -0.00221 2.60619 R12 2.28734 0.00067 0.00000 -0.00618 -0.00618 2.28116 R13 2.60701 0.00021 0.00000 0.00251 0.00251 2.60951 R14 2.74576 -0.00005 0.00000 -0.00158 -0.00158 2.74418 R15 2.74440 0.00151 0.00000 -0.00047 -0.00047 2.74394 R16 2.06585 0.00013 0.00000 0.00098 0.00098 2.06683 R17 2.06996 0.00003 0.00000 0.00013 0.00013 2.07009 R18 2.06986 -0.00003 0.00000 0.00000 0.00000 2.06985 R19 2.07140 0.00039 0.00000 0.00404 0.00404 2.07544 R20 2.06933 0.00049 0.00000 -0.00174 -0.00174 2.06759 R21 2.06389 0.00069 0.00000 0.00327 0.00327 2.06716 A1 2.10576 -0.00236 0.00000 -0.01921 -0.01939 2.08637 A2 2.14254 0.00145 0.00000 -0.00135 -0.00144 2.14110 A3 1.95133 0.00112 0.00000 0.03117 0.03113 1.98246 A4 2.11826 0.00313 0.00000 0.05130 0.05068 2.16894 A5 2.09134 -0.00336 0.00000 -0.03731 -0.03810 2.05324 A6 1.98776 0.00065 0.00000 0.01638 0.01544 2.00320 A7 1.83620 0.00279 0.00000 -0.03834 -0.04098 1.79522 A8 2.22072 -0.00405 0.00000 -0.03159 -0.03379 2.18693 A9 2.22622 0.00127 0.00000 0.07117 0.06799 2.29421 A10 1.79359 0.01488 0.00000 0.04620 0.04481 1.83840 A11 2.20446 -0.00654 0.00000 -0.02873 -0.03012 2.17434 A12 2.28281 -0.00824 0.00000 -0.02376 -0.02516 2.25765 A13 2.26014 -0.00231 0.00000 -0.01007 -0.01078 2.24936 A14 1.89381 0.00138 0.00000 0.00930 0.00860 1.90241 A15 2.12454 0.00097 0.00000 0.00706 0.00636 2.13091 A16 2.24955 -0.00030 0.00000 0.02371 0.02344 2.27299 A17 1.91253 -0.00035 0.00000 -0.03322 -0.03348 1.87905 A18 2.12034 0.00066 0.00000 0.01108 0.01081 2.13115 A19 2.03297 0.00066 0.00000 0.00307 0.00307 2.03604 A20 2.02971 0.00356 0.00000 0.01814 0.01814 2.04785 A21 1.90870 -0.00033 0.00000 -0.00965 -0.00964 1.89905 A22 1.78232 0.00067 0.00000 0.00465 0.00464 1.78696 A23 1.91990 -0.00021 0.00000 0.00552 0.00552 1.92542 A24 1.96026 -0.00017 0.00000 -0.00447 -0.00448 1.95578 A25 1.93215 0.00019 0.00000 0.00584 0.00585 1.93800 A26 1.95473 -0.00014 0.00000 -0.00220 -0.00221 1.95252 A27 1.95469 -0.00152 0.00000 0.00171 0.00164 1.95634 A28 1.78383 0.00366 0.00000 0.03117 0.03118 1.81501 A29 1.87476 -0.00106 0.00000 -0.02672 -0.02670 1.84807 A30 1.95333 -0.00065 0.00000 -0.00672 -0.00682 1.94651 A31 1.93283 0.00040 0.00000 0.00704 0.00699 1.93983 A32 1.95846 -0.00071 0.00000 -0.00610 -0.00596 1.95250 D1 -2.40075 -0.00094 0.00000 0.00811 0.00789 -2.39286 D2 0.67397 0.00033 0.00000 -0.08272 -0.08280 0.59116 D3 1.20389 -0.00178 0.00000 -0.02744 -0.02736 1.17653 D4 -2.00458 -0.00051 0.00000 -0.11827 -0.11805 -2.12262 D5 0.70085 -0.00239 0.00000 -0.33525 -0.33494 0.36591 D6 -2.54510 -0.00187 0.00000 -0.26485 -0.26480 -2.80990 D7 -2.01404 -0.00231 0.00000 -0.35678 -0.35683 -2.37087 D8 1.02320 -0.00179 0.00000 -0.28638 -0.28669 0.73651 D9 0.99381 -0.00062 0.00000 0.00980 0.00660 1.00041 D10 -2.13778 -0.00156 0.00000 -0.11906 -0.11668 -2.25447 D11 -2.60744 0.00058 0.00000 0.09034 0.08797 -2.51947 D12 0.54415 -0.00035 0.00000 -0.03851 -0.03531 0.50884 D13 -0.18332 0.00028 0.00000 0.28009 0.28049 0.09717 D14 3.00068 -0.00016 0.00000 0.23720 0.23745 -3.04506 D15 2.53110 0.00212 0.00000 0.36508 0.36484 2.89594 D16 -0.56809 0.00168 0.00000 0.32220 0.32180 -0.24629 D17 0.34739 0.00289 0.00000 -0.00089 -0.00326 0.34413 D18 -2.72300 0.00137 0.00000 0.09586 0.09341 -2.62959 D19 -2.80424 0.00379 0.00000 0.12772 0.13018 -2.67406 D20 0.40855 0.00227 0.00000 0.22448 0.22684 0.63539 D21 -2.97142 -0.00169 0.00000 -0.18956 -0.18987 3.12190 D22 0.07553 -0.00146 0.00000 -0.12696 -0.12666 -0.05114 D23 3.05585 0.00131 0.00000 0.13797 0.13780 -3.08953 D24 -0.04704 0.00094 0.00000 0.09836 0.09853 0.05149 D25 1.15857 0.00001 0.00000 0.17488 0.17487 1.33345 D26 -3.04508 0.00001 0.00000 0.16791 0.16790 -2.87718 D27 -0.96693 0.00012 0.00000 0.17034 0.17036 -0.79657 D28 0.43951 -0.00036 0.00000 -0.30354 -0.30359 0.13592 D29 2.53306 0.00030 0.00000 -0.29224 -0.29204 2.24102 D30 -1.68641 0.00080 0.00000 -0.29546 -0.29562 -1.98202 Item Value Threshold Converged? Maximum Force 0.014883 0.000450 NO RMS Force 0.002540 0.000300 NO Maximum Displacement 0.716053 0.001800 NO RMS Displacement 0.179091 0.001200 NO Predicted change in Energy=-8.292526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136044 1.725502 -0.572530 2 6 0 0.844289 0.960958 -0.472653 3 6 0 0.866375 2.159202 0.295269 4 6 0 -0.327533 2.763356 -0.043716 5 1 0 -1.730052 1.909868 -1.473760 6 1 0 0.745768 0.929008 -1.559719 7 1 0 1.611541 2.412658 1.036225 8 1 0 -0.578153 3.810959 -0.076561 9 6 0 -1.646215 0.610043 0.254865 10 6 0 1.440275 -0.263042 0.137274 11 8 0 -1.783010 0.556264 1.453847 12 8 0 -2.015231 -0.430143 -0.572087 13 8 0 1.880334 -0.446392 1.246290 14 8 0 1.423331 -1.258651 -0.819465 15 6 0 -2.519577 -1.628786 0.074172 16 1 0 -3.546829 -1.446701 0.402537 17 1 0 -2.470449 -2.368788 -0.732044 18 1 0 -1.879349 -1.903204 0.919469 19 6 0 1.899469 -2.571998 -0.423490 20 1 0 2.091924 -2.633372 0.656049 21 1 0 1.094274 -3.247844 -0.726804 22 1 0 2.814330 -2.744539 -0.997826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.125140 0.000000 3 C 2.225051 1.423369 0.000000 4 C 1.417912 2.192212 1.380336 0.000000 5 H 1.095012 2.920595 3.151676 2.177276 0.000000 6 H 2.269397 1.091989 2.229104 2.610570 2.664425 7 H 3.257223 2.229982 1.080985 2.247058 4.209403 8 H 2.215030 3.209787 2.225582 1.077664 2.625488 9 C 1.479563 2.618211 2.952056 2.542603 2.164421 10 C 3.330998 1.491773 2.494312 3.509557 4.167486 11 O 2.427321 3.282968 3.306200 3.038481 3.225822 12 O 2.328042 3.181494 3.969971 3.650471 2.523884 13 O 4.138088 2.451284 2.953249 4.103813 5.097600 14 O 3.939105 2.319964 3.637932 4.454644 4.517901 15 C 3.685599 4.280349 5.085510 4.910180 3.942273 16 H 4.101891 5.083768 5.700036 5.318608 4.252966 17 H 4.309210 4.705527 5.717732 5.603998 4.405136 18 H 3.993253 4.190421 4.942850 5.011251 4.504370 19 C 5.263560 3.687493 4.895729 5.793943 5.862049 20 H 5.561382 3.968599 4.959930 5.955512 6.307505 21 H 5.452732 4.223873 5.507515 6.214714 5.927626 22 H 5.980602 4.229372 5.432615 6.412375 6.522379 6 7 8 9 10 6 H 0.000000 7 H 3.112830 0.000000 8 H 3.501166 2.826357 0.000000 9 C 3.019277 3.804329 3.390643 0.000000 10 C 2.187032 2.827864 4.551621 3.209754 0.000000 11 O 3.951612 3.891476 3.793003 1.207958 3.576897 12 O 3.232000 4.880744 4.505296 1.379134 3.531520 13 O 3.324553 2.879331 5.091084 3.812549 1.207140 14 O 2.406848 4.117951 5.500798 3.750775 1.380896 15 C 4.458070 5.858750 5.777774 2.409931 4.189232 16 H 5.284017 6.473407 6.056861 2.804343 5.132506 17 H 4.680230 6.530823 6.496131 3.244501 4.525885 18 H 4.589013 5.552171 5.944480 2.610069 3.784423 19 C 3.857342 5.201968 6.855736 4.812217 2.420040 20 H 4.405941 5.083082 7.013945 4.965317 2.512417 21 H 4.273323 5.951228 7.283304 4.832933 3.126562 22 H 4.253190 5.672808 7.438563 5.720045 3.055210 11 12 13 14 15 11 O 0.000000 12 O 2.265245 0.000000 13 O 3.803747 4.299092 0.000000 14 O 4.329259 3.545607 2.266266 0.000000 15 C 2.687094 1.452157 4.704374 4.059817 0.000000 16 H 2.868480 2.080643 5.582709 5.121635 1.093721 17 H 3.715726 1.997787 5.151575 4.049885 1.095445 18 H 2.518694 2.100741 4.045285 3.787748 1.095319 19 C 5.183732 4.464807 2.703097 1.452028 4.545909 20 H 5.081868 4.819882 2.275090 2.124622 4.755388 21 H 5.244544 4.199094 3.515554 2.018354 4.040152 22 H 6.167782 5.372368 3.345128 2.043173 5.553796 16 17 18 19 20 16 H 0.000000 17 H 1.815520 0.000000 18 H 1.804468 1.814845 0.000000 19 C 5.622347 4.385509 4.065746 0.000000 20 H 5.767842 4.776197 4.046424 1.098276 0.000000 21 H 5.104838 3.671515 3.655230 1.094124 1.812502 22 H 6.641517 5.304783 5.139503 1.093893 1.808184 21 22 21 H 0.000000 22 H 1.812556 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 -1.827257 0.589127 -0.746067 2 6 0 0.172391 1.283124 -0.556337 3 6 0 -0.624301 2.245857 0.125137 4 6 0 -1.905078 1.925083 -0.277409 5 1 0 -2.346460 0.309560 -1.668738 6 1 0 0.182075 1.149110 -1.640028 7 1 0 -0.260488 2.950516 0.859728 8 1 0 -2.766340 2.563180 -0.388860 9 6 0 -1.551975 -0.556552 0.148777 10 6 0 1.376725 0.756932 0.149418 11 8 0 -1.693458 -0.634710 1.345872 12 8 0 -1.118586 -1.624195 -0.609065 13 8 0 1.765109 0.947057 1.276448 14 8 0 2.058705 -0.055633 -0.734615 15 6 0 -0.774769 -2.837407 0.111120 16 1 0 -1.697159 -3.345200 0.407040 17 1 0 -0.214988 -3.405690 -0.639679 18 1 0 -0.159153 -2.599312 0.985221 19 6 0 3.241295 -0.736321 -0.238097 20 1 0 3.363760 -0.613523 0.846400 21 1 0 3.076240 -1.783856 -0.507416 22 1 0 4.086172 -0.303999 -0.782049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1303527 0.8370018 0.5829452 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 427.6465292558 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.004201 -0.008437 0.009785 Ang= -1.56 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) = -0.149156105503 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9962 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 -0.006756329 0.003188988 0.001174884 2 6 0.008805132 -0.002728937 0.007739003 3 6 0.006514063 -0.010937403 -0.000340631 4 6 -0.007362423 0.009508548 -0.005705884 5 1 0.000515573 -0.000953406 -0.001105630 6 1 0.000144330 0.000158965 -0.000392193 7 1 -0.001737232 0.001001343 -0.000310234 8 1 0.000210156 0.000800553 0.001076408 9 6 0.004034484 -0.000335225 0.002803039 10 6 -0.002602440 0.001846644 -0.005060911 11 8 -0.001087932 -0.001419405 0.000775606 12 8 -0.000529283 -0.000141646 -0.002008624 13 8 0.000328932 0.000562811 0.000263728 14 8 0.000253725 0.000374143 0.001991112 15 6 -0.000300713 -0.000262991 -0.000412383 16 1 0.000027910 0.000123068 0.000251200 17 1 -0.000199501 -0.000103158 0.000062848 18 1 -0.000197233 0.000065834 0.000345522 19 6 -0.000288433 -0.000530188 -0.000835406 20 1 -0.000153663 0.000638989 -0.000460623 21 1 0.000150996 -0.000920052 0.000113208 22 1 0.000229879 0.000062522 0.000035960 ------------------------------------------------------------------- Cartesian Forces: Max 0.010937403 RMS 0.003079965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015329188 RMS 0.002732159 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39438 -0.00047 0.00021 0.00156 0.00291 Eigenvalues --- 0.00808 0.01471 0.01602 0.02153 0.03115 Eigenvalues --- 0.03230 0.04628 0.05042 0.05582 0.06015 Eigenvalues --- 0.06023 0.06036 0.06054 0.08172 0.08420 Eigenvalues --- 0.08864 0.09442 0.10688 0.11152 0.11363 Eigenvalues --- 0.11956 0.12987 0.13299 0.14174 0.14290 Eigenvalues --- 0.14610 0.14876 0.14886 0.16306 0.17158 Eigenvalues --- 0.17519 0.21260 0.21476 0.24405 0.25552 Eigenvalues --- 0.25870 0.25893 0.25979 0.26279 0.26305 Eigenvalues --- 0.27675 0.27694 0.28112 0.28959 0.34163 Eigenvalues --- 0.35845 0.37424 0.38265 0.39090 0.50020 Eigenvalues --- 0.50132 0.57107 0.60705 0.92250 0.92771 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47779 0.46235 -0.26479 -0.24450 -0.24447 A11 D9 A8 D4 D10 1 -0.22165 -0.21540 -0.21030 -0.20760 -0.16249 RFO step: Lambda0=6.085838444D-04 Lambda=-2.30595869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15637443 RMS(Int)= 0.03185913 Iteration 2 RMS(Cart)= 0.07444915 RMS(Int)= 0.00369324 Iteration 3 RMS(Cart)= 0.00411122 RMS(Int)= 0.00011145 Iteration 4 RMS(Cart)= 0.00001101 RMS(Int)= 0.00011118 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67947 0.00174 0.00000 0.01026 0.01026 2.68972 R2 2.06927 0.00047 0.00000 -0.00008 -0.00008 2.06919 R3 2.79597 0.00198 0.00000 0.00895 0.00895 2.80492 R4 2.68978 -0.00149 0.00000 -0.01034 -0.01034 2.67944 R5 2.06356 0.00037 0.00000 0.00999 0.00999 2.07355 R6 2.81904 -0.00412 0.00000 -0.01733 -0.01733 2.80171 R7 2.60846 0.01533 0.00000 0.02889 0.02889 2.63735 R8 2.04277 -0.00118 0.00000 -0.00629 -0.00629 2.03648 R9 2.03649 0.00070 0.00000 -0.00703 -0.00703 2.02946 R10 2.28271 0.00096 0.00000 -0.00246 -0.00246 2.28025 R11 2.60619 0.00162 0.00000 0.00964 0.00964 2.61582 R12 2.28116 0.00028 0.00000 0.00114 0.00114 2.28230 R13 2.60951 -0.00032 0.00000 0.00167 0.00167 2.61118 R14 2.74418 0.00049 0.00000 0.00057 0.00057 2.74475 R15 2.74394 0.00034 0.00000 0.00036 0.00036 2.74430 R16 2.06683 0.00007 0.00000 0.00136 0.00136 2.06819 R17 2.07009 0.00001 0.00000 -0.00104 -0.00104 2.06906 R18 2.06985 0.00013 0.00000 -0.00014 -0.00014 2.06971 R19 2.07544 -0.00052 0.00000 -0.00344 -0.00344 2.07200 R20 2.06759 0.00043 0.00000 0.00048 0.00048 2.06808 R21 2.06716 0.00016 0.00000 0.00144 0.00144 2.06860 A1 2.08637 -0.00017 0.00000 0.01356 0.01353 2.09990 A2 2.14110 0.00126 0.00000 -0.00883 -0.00887 2.13223 A3 1.98246 -0.00049 0.00000 0.00168 0.00163 1.98409 A4 2.16894 -0.00174 0.00000 -0.02131 -0.02151 2.14743 A5 2.05324 0.00352 0.00000 0.03254 0.03233 2.08557 A6 2.00320 -0.00176 0.00000 -0.02506 -0.02528 1.97792 A7 1.79522 0.01216 0.00000 0.00694 0.00691 1.80213 A8 2.18693 -0.00426 0.00000 0.02444 0.02443 2.21136 A9 2.29421 -0.00768 0.00000 -0.02981 -0.02987 2.26434 A10 1.83840 0.00520 0.00000 -0.03890 -0.03917 1.79923 A11 2.17434 -0.00157 0.00000 0.03299 0.03273 2.20708 A12 2.25765 -0.00320 0.00000 0.01257 0.01227 2.26992 A13 2.24936 0.00303 0.00000 0.03390 0.03377 2.28313 A14 1.90241 -0.00236 0.00000 -0.02894 -0.02905 1.87336 A15 2.13091 -0.00072 0.00000 -0.00578 -0.00588 2.12503 A16 2.27299 -0.00115 0.00000 0.00041 0.00034 2.27333 A17 1.87905 0.00110 0.00000 0.00558 0.00551 1.88456 A18 2.13115 0.00005 0.00000 -0.00597 -0.00604 2.12511 A19 2.03604 -0.00070 0.00000 -0.00395 -0.00395 2.03209 A20 2.04785 0.00126 0.00000 -0.00392 -0.00392 2.04393 A21 1.89905 -0.00025 0.00000 0.00435 0.00435 1.90340 A22 1.78696 0.00043 0.00000 0.00356 0.00355 1.79051 A23 1.92542 0.00013 0.00000 -0.00407 -0.00407 1.92135 A24 1.95578 -0.00002 0.00000 0.00074 0.00073 1.95651 A25 1.93800 -0.00037 0.00000 -0.00703 -0.00703 1.93097 A26 1.95252 0.00013 0.00000 0.00330 0.00330 1.95582 A27 1.95634 -0.00127 0.00000 -0.02144 -0.02144 1.93490 A28 1.81501 0.00163 0.00000 -0.00048 -0.00054 1.81447 A29 1.84807 -0.00010 0.00000 0.02172 0.02173 1.86980 A30 1.94651 -0.00004 0.00000 0.00495 0.00490 1.95141 A31 1.93983 0.00001 0.00000 -0.00587 -0.00581 1.93402 A32 1.95250 -0.00018 0.00000 0.00181 0.00175 1.95425 D1 -2.39286 -0.00111 0.00000 0.00632 0.00621 -2.38665 D2 0.59116 0.00130 0.00000 0.04710 0.04726 0.63842 D3 1.17653 -0.00266 0.00000 -0.01208 -0.01224 1.16430 D4 -2.12262 -0.00025 0.00000 0.02870 0.02880 -2.09382 D5 0.36591 0.00114 0.00000 -0.22920 -0.22910 0.13681 D6 -2.80990 -0.00080 0.00000 -0.25735 -0.25750 -3.06741 D7 -2.37087 -0.00036 0.00000 -0.24947 -0.24932 -2.62019 D8 0.73651 -0.00230 0.00000 -0.27762 -0.27773 0.45878 D9 1.00041 -0.00108 0.00000 0.04376 0.04355 1.04397 D10 -2.25447 0.00035 0.00000 0.05411 0.05422 -2.20024 D11 -2.51947 -0.00131 0.00000 -0.00421 -0.00433 -2.52380 D12 0.50884 0.00013 0.00000 0.00614 0.00634 0.51518 D13 0.09717 -0.00031 0.00000 -0.00802 -0.00802 0.08915 D14 -3.04506 0.00037 0.00000 0.01339 0.01341 -3.03165 D15 2.89594 -0.00064 0.00000 -0.05215 -0.05217 2.84376 D16 -0.24629 0.00003 0.00000 -0.03075 -0.03075 -0.27703 D17 0.34413 0.00348 0.00000 -0.00126 -0.00152 0.34261 D18 -2.62959 0.00065 0.00000 -0.04687 -0.04691 -2.67651 D19 -2.67406 0.00144 0.00000 -0.01796 -0.01791 -2.69197 D20 0.63539 -0.00139 0.00000 -0.06356 -0.06330 0.57209 D21 3.12190 0.00173 0.00000 0.05328 0.05298 -3.10831 D22 -0.05114 0.00004 0.00000 0.02839 0.02869 -0.02245 D23 -3.08953 -0.00094 0.00000 -0.05210 -0.05207 3.14159 D24 0.05149 -0.00033 0.00000 -0.03280 -0.03283 0.01866 D25 1.33345 -0.00025 0.00000 -0.11995 -0.11996 1.21349 D26 -2.87718 -0.00016 0.00000 -0.11539 -0.11538 -2.99256 D27 -0.79657 0.00029 0.00000 -0.11148 -0.11148 -0.90806 D28 0.13592 -0.00027 0.00000 0.32390 0.32381 0.45973 D29 2.24102 0.00002 0.00000 0.31820 0.31819 2.55921 D30 -1.98202 0.00052 0.00000 0.32945 0.32955 -1.65247 Item Value Threshold Converged? Maximum Force 0.015329 0.000450 NO RMS Force 0.002732 0.000300 NO Maximum Displacement 1.003716 0.001800 NO RMS Displacement 0.221319 0.001200 NO Predicted change in Energy=-1.409017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103134 1.653990 -0.600644 2 6 0 0.866312 0.949406 -0.454879 3 6 0 0.855943 2.161020 0.281543 4 6 0 -0.353463 2.750555 -0.089340 5 1 0 -1.685366 1.763980 -1.521441 6 1 0 0.824449 0.915066 -1.550819 7 1 0 1.574332 2.470285 1.022907 8 1 0 -0.638826 3.785593 -0.114291 9 6 0 -1.560568 0.537742 0.264163 10 6 0 1.463487 -0.266247 0.148182 11 8 0 -1.521859 0.401557 1.462487 12 8 0 -2.168978 -0.396778 -0.555968 13 8 0 1.906356 -0.450596 1.256569 14 8 0 1.476742 -1.257417 -0.814481 15 6 0 -2.732501 -1.563519 0.100377 16 1 0 -3.608570 -1.258533 0.681138 17 1 0 -3.001593 -2.205886 -0.744463 18 1 0 -1.982612 -2.029218 0.748722 19 6 0 2.026477 -2.545547 -0.430482 20 1 0 1.929851 -2.704879 0.650025 21 1 0 1.434107 -3.266496 -1.002317 22 1 0 3.078881 -2.549718 -0.731646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.096760 0.000000 3 C 2.207559 1.417898 0.000000 4 C 1.423339 2.205813 1.395625 0.000000 5 H 1.094970 2.883080 3.141121 2.190481 0.000000 6 H 2.272536 1.097278 2.216065 2.625342 2.649659 7 H 3.235905 2.235669 1.077659 2.243221 4.195022 8 H 2.235141 3.228839 2.242823 1.073945 2.676235 9 C 1.484300 2.564417 2.911161 2.545311 2.169704 10 C 3.291746 1.482602 2.505698 3.529705 4.101796 11 O 2.449577 3.111236 3.185009 3.048132 3.284320 12 O 2.311637 3.321959 4.048938 3.663269 2.415553 13 O 4.115282 2.443511 2.979024 4.143142 5.051945 14 O 3.895867 2.317759 3.643127 4.465347 4.430300 15 C 3.674048 4.424314 5.175128 4.930218 3.846952 16 H 4.050057 5.117626 5.637810 5.221316 4.205432 17 H 4.303890 5.000041 5.916345 5.657569 4.253938 18 H 4.019986 4.293859 5.082691 5.118858 4.430615 19 C 5.240185 3.682564 4.901929 5.816287 5.791373 20 H 5.455539 3.963045 4.996603 5.960029 6.144572 21 H 5.550686 4.289046 5.607184 6.343016 5.941911 22 H 5.931068 4.149208 5.306511 6.347160 6.475323 6 7 8 9 10 6 H 0.000000 7 H 3.099210 0.000000 8 H 3.527707 2.814485 0.000000 9 C 3.020735 3.760055 3.397259 0.000000 10 C 2.165750 2.875072 4.572310 3.131255 0.000000 11 O 3.853423 3.749569 3.836363 1.206659 3.329512 12 O 3.416324 4.972451 4.475340 1.384234 3.702386 13 O 3.304086 2.948963 5.128597 3.739150 1.207742 14 O 2.384819 4.157076 5.513424 3.689353 1.381780 15 C 4.639152 5.972558 5.748266 2.411546 4.392211 16 H 5.418286 6.394010 5.907224 2.755864 5.195616 17 H 5.002914 6.777113 6.471291 3.259045 4.949338 18 H 4.672932 5.742173 6.030140 2.646168 3.917181 19 C 3.830910 5.241693 6.876566 4.780805 2.418062 20 H 4.378314 5.200746 7.022002 4.779802 2.533036 21 H 4.261221 6.085381 7.403892 5.004426 3.213411 22 H 4.214052 5.526532 7.371474 5.661142 2.932207 11 12 13 14 15 11 O 0.000000 12 O 2.265008 0.000000 13 O 3.538534 4.460552 0.000000 14 O 4.114412 3.754837 2.263797 0.000000 15 C 2.680023 1.452457 4.908602 4.318379 0.000000 16 H 2.778627 2.084581 5.603417 5.300686 1.094439 17 H 3.722768 2.000413 5.583290 4.578207 1.094897 18 H 2.574961 2.098049 4.227768 3.873811 1.095245 19 C 4.985924 4.715379 2.692469 1.452221 4.888156 20 H 4.714270 4.856145 2.334575 2.108372 4.831391 21 H 5.316730 4.627822 3.640725 2.018291 4.634295 22 H 5.889911 5.675036 3.119956 2.060037 5.952899 16 17 18 19 20 16 H 0.000000 17 H 1.816104 0.000000 18 H 1.800628 1.816352 0.000000 19 C 5.886073 5.049301 4.210690 0.000000 20 H 5.724246 5.149051 3.971602 1.096457 0.000000 21 H 5.682828 4.568021 4.033728 1.094379 1.814225 22 H 6.955941 6.090201 5.299162 1.094656 1.803707 21 22 21 H 0.000000 22 H 1.814473 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 -1.690178 0.805628 -0.742648 2 6 0 0.347379 1.255175 -0.536074 3 6 0 -0.328888 2.309037 0.129113 4 6 0 -1.651741 2.153743 -0.287673 5 1 0 -2.206274 0.551208 -1.674246 6 1 0 0.372968 1.156285 -1.628587 7 1 0 0.088886 2.983080 0.858825 8 1 0 -2.438508 2.879478 -0.375223 9 6 0 -1.524180 -0.344926 0.180291 10 6 0 1.471346 0.566192 0.142241 11 8 0 -1.466595 -0.387837 1.384811 12 8 0 -1.515970 -1.494433 -0.590858 13 8 0 1.900954 0.692083 1.263949 14 8 0 2.042767 -0.309069 -0.761480 15 6 0 -1.405239 -2.752920 0.125787 16 1 0 -2.332509 -2.931971 0.678876 17 1 0 -1.261969 -3.476497 -0.683354 18 1 0 -0.548648 -2.723362 0.807651 19 6 0 3.173258 -1.094098 -0.298162 20 1 0 3.132775 -1.233266 0.788674 21 1 0 3.072779 -2.043247 -0.833591 22 1 0 4.080712 -0.554658 -0.587650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1207294 0.8249502 0.5769856 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 427.0079947854 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997443 -0.000171 -0.011070 0.070601 Ang= -8.20 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) = -0.149713285479 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9962 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 -0.002843476 -0.000296396 0.002981353 2 6 0.001911635 -0.002339148 -0.004284948 3 6 -0.006576552 0.007437574 0.000619915 4 6 0.007788604 -0.004064807 0.000201619 5 1 0.000858595 -0.000299216 -0.000703457 6 1 -0.000352295 0.000966446 -0.000202965 7 1 -0.000064373 -0.000337806 0.000563877 8 1 0.000127704 0.000217382 -0.000046928 9 6 -0.001601894 0.000930556 -0.001288767 10 6 0.001994393 -0.001309583 0.001804691 11 8 -0.000528887 -0.000557202 0.001276242 12 8 -0.000078023 -0.000536358 -0.000214374 13 8 -0.000032608 0.000345935 -0.000685429 14 8 -0.001137755 -0.000635089 -0.000558380 15 6 0.000083740 0.000123635 0.000152153 16 1 0.000046925 0.000021785 -0.000057614 17 1 0.000042667 0.000050370 -0.000017303 18 1 0.000022330 0.000010730 -0.000068509 19 6 0.000688919 0.000375654 0.000300856 20 1 0.000028264 -0.000578064 0.000460036 21 1 -0.000156572 0.000599380 -0.000208824 22 1 -0.000221341 -0.000125776 -0.000023244 ------------------------------------------------------------------- Cartesian Forces: Max 0.007788604 RMS 0.001925342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005842372 RMS 0.001412909 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39400 -0.00233 0.00021 0.00165 0.00490 Eigenvalues --- 0.00817 0.01470 0.01606 0.02155 0.03158 Eigenvalues --- 0.03245 0.04630 0.05078 0.05590 0.06015 Eigenvalues --- 0.06024 0.06038 0.06055 0.08208 0.08449 Eigenvalues --- 0.08883 0.09443 0.10696 0.11159 0.11364 Eigenvalues --- 0.11960 0.12977 0.13315 0.14179 0.14303 Eigenvalues --- 0.14625 0.14877 0.14896 0.16349 0.17169 Eigenvalues --- 0.17521 0.21260 0.21477 0.24418 0.25553 Eigenvalues --- 0.25872 0.25893 0.25998 0.26283 0.26306 Eigenvalues --- 0.27675 0.27694 0.28112 0.28973 0.34165 Eigenvalues --- 0.35846 0.37425 0.38327 0.39230 0.50021 Eigenvalues --- 0.50134 0.57111 0.60709 0.92252 0.92771 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47581 0.46222 -0.26663 -0.24557 -0.24548 A11 D9 A8 D4 D10 1 -0.22202 -0.21611 -0.21006 -0.20700 -0.16028 RFO step: Lambda0=2.083396493D-05 Lambda=-3.20882947D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12729079 RMS(Int)= 0.02528239 Iteration 2 RMS(Cart)= 0.03746575 RMS(Int)= 0.00078034 Iteration 3 RMS(Cart)= 0.00130025 RMS(Int)= 0.00005451 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00005451 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68972 0.00179 0.00000 0.00863 0.00863 2.69835 R2 2.06919 0.00010 0.00000 0.00505 0.00505 2.07425 R3 2.80492 0.00046 0.00000 -0.00943 -0.00943 2.79549 R4 2.67944 0.00409 0.00000 0.02567 0.02567 2.70511 R5 2.07355 0.00019 0.00000 -0.00131 -0.00131 2.07224 R6 2.80171 0.00200 0.00000 0.00768 0.00768 2.80940 R7 2.63735 -0.00584 0.00000 -0.03916 -0.03916 2.59819 R8 2.03648 0.00025 0.00000 0.00203 0.00203 2.03851 R9 2.02946 0.00018 0.00000 0.00625 0.00625 2.03571 R10 2.28025 0.00131 0.00000 0.00341 0.00341 2.28366 R11 2.61582 0.00029 0.00000 0.00377 0.00377 2.61959 R12 2.28230 -0.00069 0.00000 -0.00149 -0.00149 2.28081 R13 2.61118 0.00027 0.00000 -0.00345 -0.00345 2.60773 R14 2.74475 -0.00024 0.00000 -0.00107 -0.00107 2.74368 R15 2.74430 0.00003 0.00000 0.00077 0.00077 2.74507 R16 2.06819 -0.00006 0.00000 -0.00001 -0.00001 2.06818 R17 2.06906 -0.00003 0.00000 0.00006 0.00006 2.06912 R18 2.06971 -0.00003 0.00000 -0.00119 -0.00119 2.06852 R19 2.07200 0.00053 0.00000 0.00022 0.00022 2.07222 R20 2.06808 -0.00020 0.00000 0.00147 0.00147 2.06955 R21 2.06860 -0.00021 0.00000 -0.00251 -0.00251 2.06609 A1 2.09990 -0.00113 0.00000 -0.01893 -0.01891 2.08099 A2 2.13223 0.00270 0.00000 0.03090 0.03092 2.16315 A3 1.98409 -0.00149 0.00000 -0.01420 -0.01418 1.96992 A4 2.14743 -0.00075 0.00000 -0.01935 -0.01936 2.12807 A5 2.08557 -0.00005 0.00000 -0.00338 -0.00343 2.08214 A6 1.97792 0.00081 0.00000 0.01616 0.01607 1.99399 A7 1.80213 0.00206 0.00000 -0.00510 -0.00512 1.79701 A8 2.21136 -0.00099 0.00000 -0.01335 -0.01336 2.19800 A9 2.26434 -0.00088 0.00000 0.01726 0.01723 2.28157 A10 1.79923 0.00570 0.00000 0.02908 0.02900 1.82823 A11 2.20708 -0.00237 0.00000 -0.01572 -0.01580 2.19128 A12 2.26992 -0.00330 0.00000 -0.01602 -0.01609 2.25383 A13 2.28313 0.00084 0.00000 0.01051 0.01050 2.29363 A14 1.87336 -0.00025 0.00000 -0.00207 -0.00208 1.87128 A15 2.12503 -0.00057 0.00000 -0.00818 -0.00818 2.11685 A16 2.27333 -0.00003 0.00000 -0.01074 -0.01075 2.26258 A17 1.88456 -0.00032 0.00000 0.00527 0.00526 1.88982 A18 2.12511 0.00035 0.00000 0.00559 0.00558 2.13070 A19 2.03209 -0.00030 0.00000 -0.00406 -0.00406 2.02803 A20 2.04393 0.00034 0.00000 -0.00614 -0.00614 2.03779 A21 1.90340 -0.00003 0.00000 0.00769 0.00769 1.91109 A22 1.79051 -0.00010 0.00000 -0.00227 -0.00228 1.78824 A23 1.92135 -0.00004 0.00000 -0.00694 -0.00694 1.91441 A24 1.95651 0.00005 0.00000 0.00073 0.00073 1.95724 A25 1.93097 0.00008 0.00000 0.00135 0.00136 1.93232 A26 1.95582 0.00001 0.00000 -0.00077 -0.00078 1.95504 A27 1.93490 0.00101 0.00000 -0.00109 -0.00118 1.93372 A28 1.81447 -0.00124 0.00000 -0.02891 -0.02892 1.78555 A29 1.86980 0.00017 0.00000 0.02535 0.02534 1.89514 A30 1.95141 0.00003 0.00000 0.00191 0.00179 1.95320 A31 1.93402 -0.00003 0.00000 0.00031 0.00021 1.93424 A32 1.95425 0.00004 0.00000 0.00191 0.00201 1.95626 D1 -2.38665 0.00153 0.00000 0.08338 0.08339 -2.30326 D2 0.63842 0.00166 0.00000 0.06072 0.06071 0.69913 D3 1.16430 0.00166 0.00000 0.09332 0.09333 1.25762 D4 -2.09382 0.00179 0.00000 0.07065 0.07065 -2.02317 D5 0.13681 0.00020 0.00000 -0.04662 -0.04663 0.09018 D6 -3.06741 0.00031 0.00000 -0.04226 -0.04225 -3.10966 D7 -2.62019 0.00033 0.00000 -0.03539 -0.03540 -2.65558 D8 0.45878 0.00044 0.00000 -0.03103 -0.03101 0.42777 D9 1.04397 -0.00159 0.00000 -0.01529 -0.01545 1.02851 D10 -2.20024 0.00023 0.00000 -0.02540 -0.02540 -2.22565 D11 -2.52380 -0.00137 0.00000 -0.02982 -0.02981 -2.55361 D12 0.51518 0.00045 0.00000 -0.03993 -0.03976 0.47541 D13 0.08915 -0.00028 0.00000 -0.24134 -0.24127 -0.15212 D14 -3.03165 -0.00073 0.00000 -0.24796 -0.24787 3.00367 D15 2.84376 -0.00042 0.00000 -0.26235 -0.26245 2.58132 D16 -0.27703 -0.00087 0.00000 -0.26898 -0.26905 -0.54608 D17 0.34261 0.00278 0.00000 -0.00671 -0.00677 0.33584 D18 -2.67651 0.00252 0.00000 0.01689 0.01681 -2.65970 D19 -2.69197 0.00088 0.00000 0.00644 0.00652 -2.68545 D20 0.57209 0.00062 0.00000 0.03005 0.03011 0.60220 D21 -3.10831 -0.00019 0.00000 -0.02327 -0.02324 -3.13155 D22 -0.02245 -0.00003 0.00000 -0.01860 -0.01862 -0.04107 D23 3.14159 0.00019 0.00000 0.00919 0.00922 -3.13238 D24 0.01866 -0.00021 0.00000 0.00348 0.00346 0.02212 D25 1.21349 0.00001 0.00000 -0.11409 -0.11410 1.09939 D26 -2.99256 0.00000 0.00000 -0.11098 -0.11099 -3.10356 D27 -0.90806 -0.00005 0.00000 -0.11632 -0.11630 -1.02436 D28 0.45973 0.00035 0.00000 0.31133 0.31130 0.77103 D29 2.55921 0.00018 0.00000 0.29608 0.29627 2.85548 D30 -1.65247 -0.00031 0.00000 0.29562 0.29546 -1.35702 Item Value Threshold Converged? Maximum Force 0.005842 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.815511 0.001800 NO RMS Displacement 0.144822 0.001200 NO Predicted change in Energy=-2.284312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091819 1.602530 -0.557316 2 6 0 0.923397 0.978400 -0.477485 3 6 0 0.878084 2.192456 0.279584 4 6 0 -0.353538 2.711374 -0.043201 5 1 0 -1.640762 1.715344 -1.501115 6 1 0 0.829896 0.972402 -1.570060 7 1 0 1.609350 2.514227 1.004415 8 1 0 -0.675542 3.739266 -0.058144 9 6 0 -1.604270 0.493436 0.276746 10 6 0 1.635945 -0.200919 0.080782 11 8 0 -1.598737 0.324472 1.473326 12 8 0 -2.226596 -0.406426 -0.574484 13 8 0 2.337905 -0.284275 1.059068 14 8 0 1.388985 -1.283559 -0.738468 15 6 0 -2.816880 -1.576579 0.050253 16 1 0 -3.617793 -1.264190 0.727550 17 1 0 -3.198662 -2.136292 -0.809884 18 1 0 -2.046184 -2.133272 0.592753 19 6 0 1.993676 -2.546819 -0.352915 20 1 0 1.877735 -2.721459 0.723436 21 1 0 1.424620 -3.269127 -0.947742 22 1 0 3.050655 -2.526631 -0.631756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111162 0.000000 3 C 2.220119 1.431482 0.000000 4 C 1.427903 2.195988 1.374903 0.000000 5 H 1.097643 2.857589 3.121395 2.185070 0.000000 6 H 2.261791 1.096585 2.216311 2.599199 2.580865 7 H 3.250617 2.241724 1.078734 2.233673 4.180804 8 H 2.233405 3.217893 2.218205 1.077252 2.666472 9 C 1.479309 2.682005 3.008115 2.566310 2.157587 10 C 3.331711 1.486668 2.518357 3.529145 4.112332 11 O 2.452326 3.254911 3.324007 3.089931 3.283837 12 O 2.307361 3.442325 4.137953 3.675769 2.388253 13 O 4.235061 2.440529 2.978737 4.175258 5.136419 14 O 3.810081 2.324079 3.657886 4.413533 4.330637 15 C 3.667657 4.560273 5.283084 4.946041 3.824493 16 H 4.031068 5.206123 5.688759 5.201396 4.213457 17 H 4.298996 5.177177 6.045234 5.672953 4.211882 18 H 4.023641 4.432417 5.230807 5.171082 4.400056 19 C 5.174857 3.686215 4.909718 5.766621 5.717825 20 H 5.399579 4.005237 5.034170 5.923004 6.083886 21 H 5.497084 4.302772 5.624404 6.304477 5.877732 22 H 5.849410 4.102958 5.274503 6.274680 6.384318 6 7 8 9 10 6 H 0.000000 7 H 3.100435 0.000000 8 H 3.493961 2.801872 0.000000 9 C 3.092776 3.865288 3.392654 0.000000 10 C 2.179835 2.868070 4.570266 3.319567 0.000000 11 O 3.947185 3.912382 3.854673 1.208462 3.560672 12 O 3.497782 5.073225 4.456359 1.386230 3.923115 13 O 3.281104 2.892300 5.149555 4.093605 1.206954 14 O 2.468499 4.184421 5.473014 3.626010 1.379953 15 C 4.735155 6.102183 5.731953 2.409706 4.660582 16 H 5.483000 6.455704 5.857365 2.710488 5.399131 17 H 5.145009 6.930800 6.438433 3.261644 5.283217 18 H 4.753400 5.927196 6.065396 2.682302 4.189771 19 C 3.901377 5.253973 6.835676 4.752350 2.412324 20 H 4.472438 5.250084 6.990783 4.760193 2.612391 21 H 4.327996 6.106736 7.370186 4.983014 3.242903 22 H 4.249167 5.492237 7.312662 5.622677 2.813902 11 12 13 14 15 11 O 0.000000 12 O 2.263170 0.000000 13 O 4.004914 4.849544 0.000000 14 O 4.050220 3.724068 2.264984 0.000000 15 C 2.668896 1.451892 5.409211 4.289201 0.000000 16 H 2.675185 2.089612 6.044872 5.217031 1.094431 17 H 3.718624 1.998190 6.129969 4.666772 1.094930 18 H 2.648797 2.092125 4.780845 3.780814 1.094616 19 C 4.948222 4.737200 2.689106 1.452627 4.923957 20 H 4.682509 4.887689 2.502852 2.107983 4.878866 21 H 5.283580 4.654649 3.710891 1.996884 4.674509 22 H 5.846110 5.687523 2.897422 2.077922 5.982950 16 17 18 19 20 16 H 0.000000 17 H 1.816572 0.000000 18 H 1.800952 1.815379 0.000000 19 C 5.856716 5.228549 4.169626 0.000000 20 H 5.685462 5.335101 3.969910 1.096573 0.000000 21 H 5.679111 4.762044 3.963556 1.095158 1.816064 22 H 6.921680 6.264028 5.256607 1.093327 1.802843 21 22 21 H 0.000000 22 H 1.815250 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 -1.505816 1.049606 -0.688603 2 6 0 0.596876 1.197078 -0.570522 3 6 0 0.102449 2.358057 0.105356 4 6 0 -1.225777 2.379056 -0.249231 5 1 0 -2.037436 0.899324 -1.637084 6 1 0 0.536230 1.090555 -1.660234 7 1 0 0.653352 2.965024 0.806615 8 1 0 -1.894414 3.219702 -0.331150 9 6 0 -1.605195 -0.115855 0.217035 10 6 0 1.672112 0.389178 0.062996 11 8 0 -1.566262 -0.197445 1.422111 12 8 0 -1.844377 -1.229830 -0.572575 13 8 0 2.335208 0.623974 1.043769 14 8 0 1.848053 -0.758224 -0.683183 15 6 0 -1.989820 -2.493011 0.128289 16 1 0 -2.864440 -2.447995 0.784638 17 1 0 -2.126236 -3.204384 -0.692814 18 1 0 -1.083147 -2.701186 0.705169 19 6 0 2.856583 -1.693679 -0.216369 20 1 0 2.786875 -1.831594 0.869261 21 1 0 2.597731 -2.607370 -0.761838 22 1 0 3.842047 -1.312455 -0.497249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1066503 0.8009476 0.5492011 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 424.0326759901 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995739 0.011481 -0.009833 0.090966 Ang= 10.58 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) = -0.149769896725 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9962 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 0.002744519 -0.002783298 -0.001059459 2 6 -0.002561335 0.003055747 0.000289047 3 6 0.004559853 -0.008570167 0.001502625 4 6 -0.005887082 0.006944428 -0.001286831 5 1 0.000309051 0.000436819 -0.000246509 6 1 0.001080604 -0.000736141 0.000379556 7 1 0.000490986 0.000446153 -0.000720399 8 1 -0.001026493 -0.000123577 0.000612139 9 6 0.002488601 -0.000937922 0.001416532 10 6 -0.004102541 0.001290002 -0.000402933 11 8 0.001045701 0.000651824 -0.001270047 12 8 0.000573168 0.000549832 0.000322362 13 8 0.000710418 -0.000019197 0.000402640 14 8 -0.000045280 0.000198756 0.000803880 15 6 -0.000129144 -0.000115757 -0.000189160 16 1 -0.000036132 0.000008465 0.000060516 17 1 -0.000060445 -0.000063686 0.000002399 18 1 0.000042929 -0.000043147 0.000029485 19 6 -0.000766750 -0.000357709 -0.000290367 20 1 -0.000022262 0.000620977 -0.000456341 21 1 0.000310809 -0.000553305 0.000066275 22 1 0.000280825 0.000100903 0.000034589 ------------------------------------------------------------------- Cartesian Forces: Max 0.008570167 RMS 0.001957721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016734752 RMS 0.002915982 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39291 -0.00083 0.00022 0.00153 0.00531 Eigenvalues --- 0.00821 0.01471 0.01636 0.02159 0.03164 Eigenvalues --- 0.03301 0.04633 0.05123 0.05596 0.06015 Eigenvalues --- 0.06025 0.06040 0.06057 0.08194 0.08486 Eigenvalues --- 0.08877 0.09445 0.10723 0.11161 0.11367 Eigenvalues --- 0.11965 0.13007 0.13345 0.14183 0.14311 Eigenvalues --- 0.14660 0.14878 0.14903 0.16395 0.17216 Eigenvalues --- 0.17521 0.21261 0.21478 0.24548 0.25553 Eigenvalues --- 0.25873 0.25893 0.26069 0.26288 0.26307 Eigenvalues --- 0.27675 0.27694 0.28112 0.29209 0.34168 Eigenvalues --- 0.35858 0.37425 0.38334 0.39359 0.50021 Eigenvalues --- 0.50134 0.57111 0.60791 0.92256 0.92771 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A9 A12 1 0.47300 0.46175 -0.27274 -0.24567 -0.24293 A11 D9 D4 A8 R7 1 -0.21977 -0.21348 -0.21182 -0.20855 0.16014 RFO step: Lambda0=6.646718795D-04 Lambda=-2.38123570D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16653890 RMS(Int)= 0.02447758 Iteration 2 RMS(Cart)= 0.03801576 RMS(Int)= 0.00119237 Iteration 3 RMS(Cart)= 0.00131023 RMS(Int)= 0.00009480 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00009480 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69835 -0.00149 0.00000 -0.00403 -0.00403 2.69432 R2 2.07425 0.00010 0.00000 -0.00140 -0.00140 2.07284 R3 2.79549 -0.00119 0.00000 0.00174 0.00174 2.79723 R4 2.70511 -0.00365 0.00000 -0.02531 -0.02531 2.67980 R5 2.07224 -0.00047 0.00000 -0.00585 -0.00585 2.06639 R6 2.80940 -0.00270 0.00000 -0.00129 -0.00129 2.80811 R7 2.59819 0.00203 0.00000 0.02874 0.02874 2.62693 R8 2.03851 -0.00002 0.00000 0.00134 0.00134 2.03985 R9 2.03571 0.00018 0.00000 -0.00438 -0.00438 2.03133 R10 2.28366 -0.00134 0.00000 -0.00061 -0.00061 2.28305 R11 2.61959 -0.00053 0.00000 -0.00270 -0.00270 2.61690 R12 2.28081 0.00074 0.00000 0.00213 0.00213 2.28294 R13 2.60773 -0.00006 0.00000 -0.00083 -0.00083 2.60691 R14 2.74368 0.00021 0.00000 0.00095 0.00095 2.74463 R15 2.74507 -0.00009 0.00000 0.00178 0.00178 2.74685 R16 2.06818 0.00007 0.00000 0.00015 0.00015 2.06833 R17 2.06912 0.00005 0.00000 -0.00009 -0.00009 2.06903 R18 2.06852 0.00007 0.00000 -0.00084 -0.00084 2.06768 R19 2.07222 -0.00054 0.00000 -0.00333 -0.00333 2.06889 R20 2.06955 0.00017 0.00000 -0.00047 -0.00047 2.06908 R21 2.06609 0.00026 0.00000 0.00190 0.00190 2.06799 A1 2.08099 0.00112 0.00000 0.00314 0.00313 2.08412 A2 2.16315 -0.00396 0.00000 -0.01879 -0.01879 2.14436 A3 1.96992 0.00322 0.00000 0.01942 0.01942 1.98933 A4 2.12807 0.00106 0.00000 0.03831 0.03832 2.16640 A5 2.08214 -0.00028 0.00000 -0.02423 -0.02425 2.05789 A6 1.99399 -0.00026 0.00000 -0.00727 -0.00731 1.98668 A7 1.79701 -0.00990 0.00000 0.01989 0.01986 1.81687 A8 2.19800 0.00471 0.00000 0.01235 0.01234 2.21034 A9 2.28157 0.00482 0.00000 -0.03065 -0.03071 2.25086 A10 1.82823 -0.01673 0.00000 -0.02273 -0.02313 1.80510 A11 2.19128 0.00725 0.00000 0.01185 0.01144 2.20272 A12 2.25383 0.00951 0.00000 0.01782 0.01742 2.27125 A13 2.29363 -0.00113 0.00000 0.00058 0.00055 2.29418 A14 1.87128 0.00021 0.00000 -0.00421 -0.00424 1.86704 A15 2.11685 0.00095 0.00000 0.00290 0.00287 2.11972 A16 2.26258 0.00001 0.00000 -0.00743 -0.00749 2.25509 A17 1.88982 0.00007 0.00000 0.01179 0.01174 1.90156 A18 2.13070 -0.00009 0.00000 -0.00459 -0.00464 2.12605 A19 2.02803 0.00045 0.00000 -0.00101 -0.00101 2.02702 A20 2.03779 -0.00029 0.00000 -0.01243 -0.01243 2.02536 A21 1.91109 0.00000 0.00000 0.00216 0.00216 1.91325 A22 1.78824 0.00011 0.00000 -0.00165 -0.00165 1.78658 A23 1.91441 -0.00001 0.00000 -0.00144 -0.00144 1.91296 A24 1.95724 -0.00004 0.00000 0.00085 0.00085 1.95808 A25 1.93232 -0.00003 0.00000 -0.00088 -0.00088 1.93144 A26 1.95504 -0.00003 0.00000 0.00095 0.00095 1.95598 A27 1.93372 -0.00101 0.00000 -0.01686 -0.01685 1.91687 A28 1.78555 0.00123 0.00000 -0.00490 -0.00492 1.78063 A29 1.89514 -0.00015 0.00000 0.01998 0.02000 1.91514 A30 1.95320 0.00009 0.00000 0.00731 0.00726 1.96046 A31 1.93424 0.00002 0.00000 -0.00495 -0.00490 1.92934 A32 1.95626 -0.00014 0.00000 -0.00038 -0.00039 1.95587 D1 -2.30326 -0.00150 0.00000 -0.05222 -0.05216 -2.35542 D2 0.69913 -0.00082 0.00000 -0.00245 -0.00252 0.69661 D3 1.25762 -0.00341 0.00000 -0.06785 -0.06778 1.18984 D4 -2.02317 -0.00273 0.00000 -0.01808 -0.01814 -2.04131 D5 0.09018 0.00025 0.00000 -0.17782 -0.17781 -0.08763 D6 -3.10966 0.00075 0.00000 -0.19260 -0.19259 2.98094 D7 -2.65558 -0.00124 0.00000 -0.18978 -0.18979 -2.84537 D8 0.42777 -0.00073 0.00000 -0.20456 -0.20456 0.22320 D9 1.02851 0.00267 0.00000 0.00374 0.00354 1.03205 D10 -2.22565 -0.00024 0.00000 0.01496 0.01504 -2.21061 D11 -2.55361 0.00397 0.00000 0.01956 0.01947 -2.53413 D12 0.47541 0.00106 0.00000 0.03078 0.03098 0.50639 D13 -0.15212 -0.00109 0.00000 -0.22937 -0.22930 -0.38142 D14 3.00367 -0.00102 0.00000 -0.21019 -0.21014 2.79352 D15 2.58132 0.00044 0.00000 -0.20312 -0.20317 2.37815 D16 -0.54608 0.00051 0.00000 -0.18394 -0.18401 -0.73009 D17 0.33584 -0.00314 0.00000 -0.00107 -0.00113 0.33471 D18 -2.65970 -0.00348 0.00000 -0.05243 -0.05264 -2.71234 D19 -2.68545 0.00006 0.00000 -0.01733 -0.01712 -2.70257 D20 0.60220 -0.00028 0.00000 -0.06870 -0.06864 0.53356 D21 -3.13155 -0.00016 0.00000 0.02461 0.02462 -3.10694 D22 -0.04107 0.00021 0.00000 0.01158 0.01158 -0.02949 D23 -3.13238 -0.00012 0.00000 -0.01806 -0.01808 3.13273 D24 0.02212 -0.00005 0.00000 -0.00059 -0.00057 0.02155 D25 1.09939 -0.00005 0.00000 -0.04527 -0.04527 1.05412 D26 -3.10356 -0.00004 0.00000 -0.04420 -0.04420 3.13543 D27 -1.02436 -0.00001 0.00000 -0.04464 -0.04464 -1.06900 D28 0.77103 -0.00031 0.00000 0.28331 0.28324 1.05426 D29 2.85548 0.00001 0.00000 0.28126 0.28129 3.13677 D30 -1.35702 0.00040 0.00000 0.28701 0.28705 -1.06996 Item Value Threshold Converged? Maximum Force 0.016735 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.668482 0.001800 NO RMS Displacement 0.177717 0.001200 NO Predicted change in Energy=-1.510479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088844 1.593396 -0.584819 2 6 0 0.946888 1.014565 -0.527536 3 6 0 0.861897 2.183630 0.270611 4 6 0 -0.392963 2.704221 -0.023885 5 1 0 -1.682504 1.734214 -1.496371 6 1 0 0.867163 1.009196 -1.618101 7 1 0 1.577597 2.513516 1.008272 8 1 0 -0.759236 3.712251 0.048217 9 6 0 -1.476392 0.404922 0.207908 10 6 0 1.678042 -0.154359 0.026709 11 8 0 -1.244992 0.097294 1.353080 12 8 0 -2.305711 -0.362299 -0.592890 13 8 0 2.517114 -0.188537 0.895185 14 8 0 1.284217 -1.290678 -0.649119 15 6 0 -2.843371 -1.568028 0.012576 16 1 0 -3.442173 -1.303295 0.889678 17 1 0 -3.454527 -1.983551 -0.795259 18 1 0 -2.022869 -2.235616 0.292416 19 6 0 1.917893 -2.531511 -0.234812 20 1 0 1.698909 -2.726168 0.820064 21 1 0 1.445149 -3.262011 -0.899425 22 1 0 2.998179 -2.466791 -0.397158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117199 0.000000 3 C 2.210322 1.418089 0.000000 4 C 1.425773 2.214453 1.390113 0.000000 5 H 1.096900 2.893137 3.130204 2.184501 0.000000 6 H 2.287996 1.093489 2.224086 2.646234 2.653540 7 H 3.239516 2.236818 1.079442 2.232671 4.184353 8 H 2.235827 3.243434 2.239244 1.074932 2.674099 9 C 1.480229 2.604770 2.938593 2.552317 2.171190 10 C 3.329304 1.485986 2.488327 3.530311 4.144846 11 O 2.453193 3.030254 3.156504 3.068885 3.315162 12 O 2.303383 3.532623 4.154652 3.658677 2.366439 13 O 4.285864 2.436637 2.959226 4.204912 5.201280 14 O 3.735430 2.332963 3.618712 4.377564 4.320792 15 C 3.664676 4.618178 5.279255 4.925235 3.811736 16 H 4.012869 5.161863 5.573770 5.117858 4.244541 17 H 4.293633 5.332244 6.093684 5.651849 4.177726 18 H 4.037731 4.478331 5.277507 5.211394 4.367511 19 C 5.116427 3.688250 4.858306 5.726904 5.722831 20 H 5.329530 4.046559 5.010849 5.880246 6.057626 21 H 5.485897 4.321535 5.600372 6.304058 5.924594 22 H 5.764033 4.042849 5.161011 6.195041 6.384787 6 7 8 9 10 6 H 0.000000 7 H 3.108944 0.000000 8 H 3.567674 2.796330 0.000000 9 C 3.031783 3.796524 3.387954 0.000000 10 C 2.171816 2.844488 4.570717 3.208751 0.000000 11 O 3.757750 3.731491 3.873827 1.208139 3.219739 12 O 3.605439 5.090591 4.405061 1.384802 4.037008 13 O 3.236280 2.862966 5.164105 4.095441 1.208082 14 O 2.530273 4.159917 5.448970 3.351196 1.379515 15 C 4.803046 6.098800 5.676815 2.408178 4.737281 16 H 5.496085 6.307155 5.749948 2.692046 5.318023 17 H 5.320771 6.985599 6.357530 3.259473 5.510430 18 H 4.746700 6.002504 6.085517 2.697818 4.254289 19 C 3.943872 5.207049 6.799389 4.509968 2.403492 20 H 4.537553 5.244466 6.934801 4.501221 2.691477 21 H 4.369641 6.083877 7.375477 4.817467 3.251071 22 H 4.256103 5.366260 7.245487 5.351133 2.696250 11 12 13 14 15 11 O 0.000000 12 O 2.263438 0.000000 13 O 3.800633 5.050169 0.000000 14 O 3.511718 3.708454 2.262659 0.000000 15 C 2.669282 1.452394 5.605069 4.189480 0.000000 16 H 2.646506 2.091657 6.062658 4.970595 1.094512 17 H 3.718510 1.997295 6.460663 4.791359 1.094882 18 H 2.678165 2.091192 5.016503 3.565979 1.094170 19 C 4.408612 4.761568 2.669361 1.453568 4.864066 20 H 4.113708 4.860174 2.667334 2.095494 4.756641 21 H 4.857527 4.750920 3.716984 1.993666 4.700291 22 H 5.257600 5.709504 2.663083 2.093893 5.924471 16 17 18 19 20 16 H 0.000000 17 H 1.817117 0.000000 18 H 1.800103 1.815549 0.000000 19 C 5.612780 5.429296 3.986869 0.000000 20 H 5.334804 5.451481 3.790868 1.094810 0.000000 21 H 5.560879 5.064794 3.808033 1.094909 1.818836 22 H 6.669917 6.483009 5.073447 1.094332 1.799168 21 22 21 H 0.000000 22 H 1.815639 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 -1.457098 1.180798 -0.618083 2 6 0 0.660048 1.189025 -0.605639 3 6 0 0.271445 2.324800 0.149330 4 6 0 -1.084399 2.465050 -0.123493 5 1 0 -2.085551 1.110320 -1.514336 6 1 0 0.562036 1.111659 -1.691975 7 1 0 0.883143 2.872856 0.849797 8 1 0 -1.713882 3.335210 -0.078185 9 6 0 -1.483654 -0.030642 0.232086 10 6 0 1.697769 0.293847 -0.031229 11 8 0 -1.152114 -0.209455 1.380000 12 8 0 -2.084727 -1.032834 -0.510881 13 8 0 2.531548 0.532399 0.809823 14 8 0 1.619892 -0.936885 -0.649531 15 6 0 -2.254646 -2.310857 0.157873 16 1 0 -2.884776 -2.181400 1.043386 17 1 0 -2.743673 -2.915540 -0.612827 18 1 0 -1.275678 -2.712690 0.436011 19 6 0 2.580942 -1.934429 -0.208906 20 1 0 2.446633 -2.133124 0.859313 21 1 0 2.315111 -2.796767 -0.829013 22 1 0 3.597405 -1.581884 -0.409098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1299109 0.8346680 0.5560722 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 426.6376685845 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998768 -0.004432 -0.025812 0.042160 Ang= -5.69 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) = -0.150302547229 A.U. after 17 cycles NFock= 16 Conv=0.20D-08 -V/T= 0.9962 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 -0.000749991 0.001524360 0.000720196 2 6 0.002308802 -0.001076981 -0.001135213 3 6 -0.003702576 0.005839340 0.001538836 4 6 0.002837578 -0.004574580 -0.000668448 5 1 0.000054834 -0.000440184 0.000329827 6 1 -0.001241809 0.000943796 0.000005123 7 1 0.000604530 -0.001272668 0.000313717 8 1 0.000579570 0.000185603 -0.001223548 9 6 -0.001223115 0.000829057 -0.000522819 10 6 0.000630254 -0.000570353 0.000328544 11 8 -0.000073526 -0.000452925 0.001109516 12 8 0.000475196 -0.000376546 0.000311482 13 8 -0.000126405 0.000246697 -0.000197524 14 8 0.000607787 0.000398374 0.000239725 15 6 -0.000155141 -0.000123153 -0.000557163 16 1 -0.000053375 0.000050275 0.000009448 17 1 -0.000110008 -0.000200770 0.000104568 18 1 0.000290560 -0.000077562 -0.000051244 19 6 -0.000753179 -0.000750673 -0.000937084 20 1 -0.000365993 0.000255210 0.000008183 21 1 0.000173353 -0.000680375 0.000343519 22 1 -0.000007345 0.000324055 -0.000069641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005839340 RMS 0.001272132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002966869 RMS 0.000950527 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39260 -0.00023 0.00026 0.00170 0.00539 Eigenvalues --- 0.00866 0.01472 0.01643 0.02176 0.03162 Eigenvalues --- 0.03338 0.04640 0.05177 0.05595 0.06015 Eigenvalues --- 0.06025 0.06041 0.06057 0.08230 0.08544 Eigenvalues --- 0.08902 0.09451 0.10717 0.11176 0.11369 Eigenvalues --- 0.12007 0.13013 0.13340 0.14184 0.14319 Eigenvalues --- 0.14672 0.14879 0.14908 0.16490 0.17219 Eigenvalues --- 0.17537 0.21260 0.21484 0.24551 0.25554 Eigenvalues --- 0.25874 0.25893 0.26080 0.26288 0.26310 Eigenvalues --- 0.27675 0.27694 0.28118 0.29218 0.34171 Eigenvalues --- 0.35858 0.37426 0.38348 0.39416 0.50021 Eigenvalues --- 0.50144 0.57112 0.60790 0.92263 0.92773 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A9 A12 1 -0.47241 -0.46091 0.27259 0.24545 0.24489 A11 D9 D4 A8 R7 1 0.22122 0.21596 0.21129 0.20884 -0.15963 RFO step: Lambda0=7.278787841D-06 Lambda=-8.21150059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09313847 RMS(Int)= 0.04812455 Iteration 2 RMS(Cart)= 0.07169101 RMS(Int)= 0.01257046 Iteration 3 RMS(Cart)= 0.02237306 RMS(Int)= 0.00066287 Iteration 4 RMS(Cart)= 0.00067134 RMS(Int)= 0.00028425 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00028425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69432 -0.00039 0.00000 -0.00541 -0.00541 2.68891 R2 2.07284 -0.00036 0.00000 -0.00189 -0.00189 2.07096 R3 2.79723 0.00072 0.00000 0.00387 0.00387 2.80110 R4 2.67980 0.00162 0.00000 0.01470 0.01470 2.69449 R5 2.06639 0.00008 0.00000 0.00191 0.00191 2.06830 R6 2.80811 0.00058 0.00000 -0.00765 -0.00765 2.80045 R7 2.62693 -0.00297 0.00000 -0.00316 -0.00316 2.62378 R8 2.03985 0.00023 0.00000 -0.00007 -0.00007 2.03978 R9 2.03133 -0.00011 0.00000 0.00353 0.00353 2.03486 R10 2.28305 0.00115 0.00000 0.00197 0.00197 2.28502 R11 2.61690 0.00024 0.00000 -0.00077 -0.00077 2.61613 R12 2.28294 -0.00024 0.00000 -0.00095 -0.00095 2.28199 R13 2.60691 0.00068 0.00000 0.00244 0.00244 2.60935 R14 2.74463 0.00010 0.00000 0.00012 0.00012 2.74475 R15 2.74685 0.00012 0.00000 0.00017 0.00017 2.74702 R16 2.06833 0.00005 0.00000 -0.00079 -0.00079 2.06754 R17 2.06903 0.00006 0.00000 -0.00012 -0.00012 2.06891 R18 2.06768 0.00025 0.00000 0.00086 0.00086 2.06854 R19 2.06889 0.00004 0.00000 -0.00164 -0.00164 2.06725 R20 2.06908 0.00017 0.00000 -0.00060 -0.00060 2.06848 R21 2.06799 0.00002 0.00000 0.00210 0.00210 2.07009 A1 2.08412 0.00037 0.00000 0.00852 0.00847 2.09260 A2 2.14436 0.00061 0.00000 0.00812 0.00806 2.15242 A3 1.98933 -0.00088 0.00000 -0.00973 -0.00981 1.97952 A4 2.16640 -0.00235 0.00000 -0.03832 -0.03865 2.12774 A5 2.05789 0.00275 0.00000 0.03245 0.03230 2.09019 A6 1.98668 0.00005 0.00000 0.01774 0.01771 2.00439 A7 1.81687 -0.00288 0.00000 -0.02478 -0.02489 1.79198 A8 2.21034 0.00030 0.00000 -0.01795 -0.01809 2.19225 A9 2.25086 0.00266 0.00000 0.04532 0.04525 2.29611 A10 1.80510 0.00167 0.00000 0.01554 0.01434 1.81943 A11 2.20272 -0.00061 0.00000 -0.00707 -0.00832 2.19440 A12 2.27125 -0.00106 0.00000 -0.01620 -0.01736 2.25390 A13 2.29418 0.00043 0.00000 0.00366 0.00362 2.29780 A14 1.86704 -0.00015 0.00000 -0.00001 -0.00005 1.86700 A15 2.11972 -0.00023 0.00000 -0.00266 -0.00270 2.11702 A16 2.25509 0.00036 0.00000 -0.00154 -0.00155 2.25355 A17 1.90156 -0.00122 0.00000 -0.00083 -0.00084 1.90072 A18 2.12605 0.00087 0.00000 0.00211 0.00210 2.12815 A19 2.02702 0.00076 0.00000 -0.00075 -0.00075 2.02627 A20 2.02536 0.00159 0.00000 -0.00084 -0.00084 2.02452 A21 1.91325 -0.00006 0.00000 -0.00381 -0.00381 1.90944 A22 1.78658 0.00043 0.00000 -0.00143 -0.00143 1.78515 A23 1.91296 -0.00030 0.00000 0.00395 0.00395 1.91692 A24 1.95808 -0.00010 0.00000 0.00093 0.00092 1.95901 A25 1.93144 0.00010 0.00000 -0.00029 -0.00029 1.93116 A26 1.95598 -0.00007 0.00000 0.00057 0.00057 1.95655 A27 1.91687 -0.00082 0.00000 -0.03124 -0.03121 1.88566 A28 1.78063 0.00138 0.00000 0.00504 0.00494 1.78557 A29 1.91514 -0.00053 0.00000 0.02503 0.02502 1.94016 A30 1.96046 -0.00031 0.00000 0.00031 0.00024 1.96070 A31 1.92934 0.00029 0.00000 0.00001 0.00010 1.92944 A32 1.95587 0.00000 0.00000 0.00099 0.00084 1.95672 D1 -2.35542 0.00049 0.00000 0.02326 0.02343 -2.33199 D2 0.69661 0.00045 0.00000 -0.06119 -0.06126 0.63535 D3 1.18984 0.00037 0.00000 0.00497 0.00504 1.19488 D4 -2.04131 0.00034 0.00000 -0.07948 -0.07965 -2.12096 D5 -0.08763 0.00029 0.00000 -0.02646 -0.02651 -0.11415 D6 2.98094 0.00125 0.00000 -0.01057 -0.01061 2.97033 D7 -2.84537 -0.00007 0.00000 -0.04744 -0.04740 -2.89277 D8 0.22320 0.00090 0.00000 -0.03155 -0.03150 0.19171 D9 1.03205 -0.00132 0.00000 -0.07213 -0.07148 0.96057 D10 -2.21061 -0.00029 0.00000 -0.04373 -0.04371 -2.25432 D11 -2.53413 0.00002 0.00000 -0.03358 -0.03360 -2.56774 D12 0.50639 0.00105 0.00000 -0.00518 -0.00583 0.50056 D13 -0.38142 -0.00016 0.00000 -0.16582 -0.16621 -0.54764 D14 2.79352 -0.00058 0.00000 -0.15702 -0.15741 2.63611 D15 2.37815 0.00038 0.00000 -0.14515 -0.14475 2.23339 D16 -0.73009 -0.00004 0.00000 -0.13634 -0.13595 -0.86604 D17 0.33471 0.00184 0.00000 0.02110 0.02161 0.35632 D18 -2.71234 0.00183 0.00000 0.10946 0.10953 -2.60281 D19 -2.70257 0.00097 0.00000 -0.00298 -0.00305 -2.70562 D20 0.53356 0.00096 0.00000 0.08538 0.08487 0.61843 D21 -3.10694 -0.00095 0.00000 0.00601 0.00604 -3.10090 D22 -0.02949 -0.00007 0.00000 0.02027 0.02025 -0.00924 D23 3.13273 0.00080 0.00000 0.02351 0.02350 -3.12696 D24 0.02155 0.00042 0.00000 0.03162 0.03163 0.05317 D25 1.05412 -0.00009 0.00000 0.07740 0.07740 1.13152 D26 3.13543 -0.00001 0.00000 0.07599 0.07600 -3.07176 D27 -1.06900 0.00001 0.00000 0.07767 0.07767 -0.99133 D28 1.05426 -0.00017 0.00000 0.45319 0.45305 1.50731 D29 3.13677 -0.00015 0.00000 0.44229 0.44222 -2.70420 D30 -1.06996 0.00034 0.00000 0.45716 0.45736 -0.61260 Item Value Threshold Converged? Maximum Force 0.002967 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.631323 0.001800 NO RMS Displacement 0.143683 0.001200 NO Predicted change in Energy=-6.451918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072156 1.571561 -0.564332 2 6 0 0.970486 1.047059 -0.520169 3 6 0 0.869569 2.208190 0.301221 4 6 0 -0.393621 2.692939 -0.010460 5 1 0 -1.646440 1.683613 -1.490963 6 1 0 0.823048 1.090373 -1.603826 7 1 0 1.602035 2.531452 1.025175 8 1 0 -0.748699 3.709480 -0.018134 9 6 0 -1.460539 0.381333 0.229178 10 6 0 1.738021 -0.127267 -0.042694 11 8 0 -1.223041 0.064710 1.371747 12 8 0 -2.284618 -0.388409 -0.573905 13 8 0 2.708222 -0.162632 0.675434 14 8 0 1.200624 -1.270075 -0.601106 15 6 0 -2.827579 -1.590561 0.034088 16 1 0 -3.494304 -1.312925 0.855939 17 1 0 -3.367329 -2.050122 -0.800241 18 1 0 -2.011956 -2.224531 0.396091 19 6 0 1.830111 -2.523121 -0.218032 20 1 0 1.364827 -2.865927 0.710785 21 1 0 1.592692 -3.172455 -1.066639 22 1 0 2.910114 -2.398327 -0.083814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109369 0.000000 3 C 2.219183 1.425865 0.000000 4 C 1.422909 2.197615 1.388443 0.000000 5 H 1.095902 2.862855 3.133273 2.186363 0.000000 6 H 2.214472 1.094498 2.209272 2.566577 2.542251 7 H 3.255644 2.233912 1.079405 2.254165 4.195518 8 H 2.230169 3.208757 2.230392 1.076799 2.660695 9 C 1.482277 2.629562 2.961757 2.557198 2.165497 10 C 3.324939 1.481936 2.515322 3.535321 4.102602 11 O 2.458001 3.058744 3.181124 3.083183 3.315904 12 O 2.304700 3.557972 4.178166 3.658968 2.354048 13 O 4.340012 2.431573 3.023488 4.271552 5.202401 14 O 3.638925 2.329941 3.608617 4.312303 4.197843 15 C 3.665875 4.657203 5.307615 4.926917 3.800143 16 H 4.025448 5.234267 5.634656 5.139244 4.231050 17 H 4.294190 5.337379 6.107188 5.653611 4.168853 18 H 4.026904 4.520818 5.287835 5.192860 4.355245 19 C 5.030854 3.684620 4.855674 5.674094 5.603870 20 H 5.220739 4.120948 5.114654 5.874804 5.883344 21 H 5.464377 4.300008 5.598687 6.282022 5.852642 22 H 5.643526 3.977845 5.052928 6.069681 6.277299 6 7 8 9 10 6 H 0.000000 7 H 3.097608 0.000000 8 H 3.441588 2.828816 0.000000 9 C 3.012875 3.825700 3.412396 0.000000 10 C 2.181045 2.868383 4.572199 3.250135 0.000000 11 O 3.753998 3.766429 3.929519 1.209181 3.287155 12 O 3.592371 5.117492 4.411420 1.384396 4.065957 13 O 3.212309 2.933267 5.236849 4.227719 1.207580 14 O 2.592243 4.154218 5.379190 3.240109 1.380808 15 C 4.816352 6.131454 5.693409 2.407327 4.794980 16 H 5.519585 6.385965 5.790242 2.720209 5.439720 17 H 5.297898 7.001253 6.375102 3.256920 5.507799 18 H 4.798490 6.006334 6.081109 2.668791 4.318956 19 C 3.998992 5.210210 6.748002 4.411828 2.404026 20 H 4.615546 5.411729 6.945092 4.331205 2.864832 21 H 4.364932 6.075387 7.344556 4.861149 3.216016 22 H 4.340197 5.219545 7.120150 5.189131 2.556014 11 12 13 14 15 11 O 0.000000 12 O 2.262261 0.000000 13 O 3.998920 5.151726 0.000000 14 O 3.398227 3.595134 2.264694 0.000000 15 C 2.665295 1.452457 5.752860 4.090550 0.000000 16 H 2.706025 2.088665 6.310870 4.916011 1.094095 17 H 3.713222 1.996191 6.530892 4.638353 1.094820 18 H 2.610539 2.094416 5.158444 3.496578 1.094625 19 C 4.306507 4.649154 2.672316 1.453659 4.756816 20 H 3.965169 4.594233 3.018901 2.072382 4.434044 21 H 4.934908 4.798670 3.652159 1.997371 4.822113 22 H 5.026746 5.591530 2.369716 2.112558 5.795473 16 17 18 19 20 16 H 0.000000 17 H 1.817282 0.000000 18 H 1.799956 1.816223 0.000000 19 C 5.564834 5.251293 3.902279 0.000000 20 H 5.103337 5.034088 3.451534 1.093941 0.000000 21 H 5.747320 5.092387 4.003952 1.094594 1.817999 22 H 6.563369 6.327781 4.948464 1.095443 1.799430 21 22 21 H 0.000000 22 H 1.816816 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 -1.341352 1.279060 -0.600692 2 6 0 0.765075 1.171761 -0.570834 3 6 0 0.442618 2.318507 0.212803 4 6 0 -0.894328 2.531782 -0.095194 5 1 0 -1.934419 1.241802 -1.521499 6 1 0 0.602631 1.146157 -1.652907 7 1 0 1.102495 2.806251 0.914075 8 1 0 -1.444303 3.456834 -0.131277 9 6 0 -1.478719 0.064660 0.238061 10 6 0 1.754665 0.190735 -0.066420 11 8 0 -1.173216 -0.157483 1.386729 12 8 0 -2.140377 -0.881407 -0.525955 13 8 0 2.718715 0.374115 0.637304 14 8 0 1.450179 -1.055166 -0.577936 15 6 0 -2.428467 -2.144769 0.130210 16 1 0 -3.129941 -1.975542 0.952610 17 1 0 -2.873353 -2.731773 -0.679810 18 1 0 -1.500078 -2.591116 0.500442 19 6 0 2.319299 -2.144043 -0.163083 20 1 0 1.939408 -2.538785 0.783790 21 1 0 2.208280 -2.857517 -0.985740 22 1 0 3.354111 -1.802932 -0.049928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1320980 0.8415305 0.5527350 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 426.7842099433 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999216 -0.002343 -0.001974 0.039467 Ang= -4.54 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) = -0.149983525216 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9962 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 -0.001083506 -0.001154410 0.001902479 2 6 -0.000549675 0.004223595 0.001397042 3 6 0.000852020 -0.005003324 -0.002744506 4 6 0.000866739 0.002199350 -0.001999205 5 1 -0.001150401 0.001008065 0.000281057 6 1 0.002628416 -0.001854619 -0.001227235 7 1 -0.001786265 0.000184014 0.000344686 8 1 -0.000734556 -0.000469640 0.001587146 9 6 0.001107314 0.000458317 0.001118389 10 6 -0.000967029 -0.000351746 -0.001032971 11 8 -0.000482162 0.001026178 -0.000454154 12 8 -0.000081225 0.000247845 0.000363394 13 8 0.000588830 0.000441284 0.001053079 14 8 0.001811187 0.001479790 0.001245590 15 6 0.000033869 -0.000297872 -0.000747949 16 1 -0.000089337 0.000116719 -0.000008772 17 1 -0.000182672 -0.000335230 0.000148230 18 1 0.000247358 -0.000070605 -0.000083382 19 6 -0.001362271 -0.001121540 -0.001279992 20 1 -0.000416688 0.000150907 0.000069966 21 1 0.000339254 -0.001115983 0.000322186 22 1 0.000410799 0.000238903 -0.000255079 ------------------------------------------------------------------- Cartesian Forces: Max 0.005003324 RMS 0.001307253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008168476 RMS 0.001597176 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39217 -0.00133 0.00039 0.00170 0.00552 Eigenvalues --- 0.00933 0.01478 0.01670 0.02186 0.03154 Eigenvalues --- 0.03412 0.04659 0.05207 0.05637 0.06016 Eigenvalues --- 0.06026 0.06041 0.06058 0.08148 0.08544 Eigenvalues --- 0.08893 0.09426 0.10708 0.11176 0.11369 Eigenvalues --- 0.12014 0.13021 0.13338 0.14183 0.14322 Eigenvalues --- 0.14664 0.14879 0.14909 0.16507 0.17269 Eigenvalues --- 0.17540 0.21262 0.21500 0.24573 0.25558 Eigenvalues --- 0.25874 0.25893 0.26082 0.26289 0.26310 Eigenvalues --- 0.27675 0.27694 0.28137 0.29243 0.34168 Eigenvalues --- 0.35858 0.37426 0.38344 0.39418 0.50022 Eigenvalues --- 0.50149 0.57113 0.60791 0.92264 0.92774 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A9 A12 1 0.47489 0.45919 -0.27198 -0.24459 -0.24265 A11 D9 D4 A8 D10 1 -0.21944 -0.21634 -0.21440 -0.20977 -0.16049 RFO step: Lambda0=1.315565076D-04 Lambda=-2.42594433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14447320 RMS(Int)= 0.02733309 Iteration 2 RMS(Cart)= 0.05281395 RMS(Int)= 0.00334637 Iteration 3 RMS(Cart)= 0.00328377 RMS(Int)= 0.00105492 Iteration 4 RMS(Cart)= 0.00000903 RMS(Int)= 0.00105490 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68891 -0.00097 0.00000 0.00638 0.00638 2.69529 R2 2.07096 0.00047 0.00000 0.00643 0.00643 2.07739 R3 2.80110 -0.00088 0.00000 -0.00207 -0.00207 2.79903 R4 2.69449 -0.00170 0.00000 -0.01637 -0.01637 2.67812 R5 2.06830 0.00079 0.00000 -0.00030 -0.00030 2.06800 R6 2.80045 0.00047 0.00000 0.02352 0.02352 2.82397 R7 2.62378 0.00189 0.00000 -0.01539 -0.01539 2.60838 R8 2.03978 -0.00093 0.00000 0.00077 0.00077 2.04055 R9 2.03486 -0.00021 0.00000 -0.00373 -0.00373 2.03112 R10 2.28502 -0.00079 0.00000 0.00039 0.00039 2.28541 R11 2.61613 0.00042 0.00000 -0.00278 -0.00278 2.61335 R12 2.28199 0.00109 0.00000 -0.00001 -0.00001 2.28199 R13 2.60935 -0.00004 0.00000 -0.00732 -0.00732 2.60202 R14 2.74475 0.00019 0.00000 -0.00029 -0.00029 2.74445 R15 2.74702 0.00085 0.00000 -0.00004 -0.00004 2.74698 R16 2.06754 0.00008 0.00000 -0.00121 -0.00121 2.06633 R17 2.06891 0.00012 0.00000 0.00038 0.00038 2.06929 R18 2.06854 0.00020 0.00000 0.00140 0.00140 2.06994 R19 2.06725 0.00019 0.00000 0.00097 0.00097 2.06822 R20 2.06848 0.00034 0.00000 -0.00059 -0.00059 2.06789 R21 2.07009 0.00040 0.00000 0.00429 0.00429 2.07438 A1 2.09260 0.00022 0.00000 -0.01825 -0.01874 2.07386 A2 2.15242 -0.00156 0.00000 -0.00154 -0.00207 2.15035 A3 1.97952 0.00110 0.00000 0.00026 -0.00036 1.97916 A4 2.12774 0.00318 0.00000 0.06548 0.06463 2.19237 A5 2.09019 -0.00188 0.00000 -0.04619 -0.04645 2.04374 A6 2.00439 -0.00160 0.00000 -0.03521 -0.03515 1.96924 A7 1.79198 0.00817 0.00000 0.03478 0.03431 1.82629 A8 2.19225 -0.00262 0.00000 0.00702 0.00645 2.19869 A9 2.29611 -0.00558 0.00000 -0.04582 -0.04617 2.24994 A10 1.81943 0.00231 0.00000 -0.01101 -0.01594 1.80349 A11 2.19440 -0.00092 0.00000 0.00706 0.00211 2.19651 A12 2.25390 -0.00081 0.00000 0.03421 0.02928 2.28318 A13 2.29780 -0.00048 0.00000 -0.01002 -0.01003 2.28778 A14 1.86700 -0.00025 0.00000 0.00422 0.00421 1.87121 A15 2.11702 0.00074 0.00000 0.00547 0.00546 2.12248 A16 2.25355 -0.00017 0.00000 -0.00164 -0.00164 2.25191 A17 1.90072 -0.00078 0.00000 -0.01055 -0.01055 1.89017 A18 2.12815 0.00097 0.00000 0.01230 0.01230 2.14045 A19 2.02627 0.00101 0.00000 0.00233 0.00233 2.02860 A20 2.02452 0.00379 0.00000 0.02344 0.02344 2.04796 A21 1.90944 -0.00019 0.00000 -0.01105 -0.01105 1.89839 A22 1.78515 0.00067 0.00000 0.00075 0.00074 1.78589 A23 1.91692 -0.00029 0.00000 0.00953 0.00953 1.92645 A24 1.95901 -0.00016 0.00000 -0.00086 -0.00088 1.95813 A25 1.93116 0.00014 0.00000 0.00345 0.00346 1.93462 A26 1.95655 -0.00015 0.00000 -0.00210 -0.00211 1.95444 A27 1.88566 -0.00078 0.00000 -0.03002 -0.02998 1.85568 A28 1.78557 0.00196 0.00000 0.02022 0.02018 1.80575 A29 1.94016 -0.00054 0.00000 0.01255 0.01250 1.95266 A30 1.96070 -0.00049 0.00000 -0.00416 -0.00408 1.95662 A31 1.92944 0.00031 0.00000 0.00684 0.00687 1.93631 A32 1.95672 -0.00041 0.00000 -0.00554 -0.00568 1.95104 D1 -2.33199 -0.00223 0.00000 -0.09530 -0.09412 -2.42612 D2 0.63535 0.00097 0.00000 0.07683 0.07604 0.71139 D3 1.19488 -0.00172 0.00000 -0.03355 -0.03275 1.16213 D4 -2.12096 0.00148 0.00000 0.13858 0.13741 -1.98355 D5 -0.11415 0.00008 0.00000 0.05942 0.05932 -0.05483 D6 2.97033 0.00031 0.00000 0.05269 0.05261 3.02294 D7 -2.89277 0.00069 0.00000 0.12128 0.12137 -2.77140 D8 0.19171 0.00092 0.00000 0.11455 0.11466 0.30637 D9 0.96057 0.00235 0.00000 0.08966 0.09103 1.05161 D10 -2.25432 0.00174 0.00000 0.03606 0.03633 -2.21799 D11 -2.56774 0.00107 0.00000 0.03300 0.03273 -2.53501 D12 0.50056 0.00047 0.00000 -0.02060 -0.02198 0.47858 D13 -0.54764 0.00057 0.00000 -0.07856 -0.07957 -0.62721 D14 2.63611 0.00015 0.00000 -0.08211 -0.08312 2.55299 D15 2.23339 0.00042 0.00000 -0.10950 -0.10849 2.12491 D16 -0.86604 0.00000 0.00000 -0.11305 -0.11203 -0.97808 D17 0.35632 0.00283 0.00000 0.02886 0.03035 0.38667 D18 -2.60281 -0.00053 0.00000 -0.14736 -0.14773 -2.75054 D19 -2.70562 0.00324 0.00000 0.08349 0.08386 -2.62176 D20 0.61843 -0.00012 0.00000 -0.09273 -0.09422 0.52421 D21 -3.10090 -0.00077 0.00000 -0.02683 -0.02681 -3.12771 D22 -0.00924 -0.00061 0.00000 -0.03333 -0.03336 -0.04260 D23 -3.12696 0.00058 0.00000 0.04941 0.04941 -3.07754 D24 0.05317 0.00023 0.00000 0.04651 0.04650 0.09967 D25 1.13152 -0.00011 0.00000 0.20327 0.20324 1.33476 D26 -3.07176 -0.00003 0.00000 0.19774 0.19774 -2.87402 D27 -0.99133 0.00002 0.00000 0.20002 0.20004 -0.79129 D28 1.50731 -0.00035 0.00000 0.33272 0.33276 1.84007 D29 -2.70420 -0.00028 0.00000 0.32510 0.32491 -2.37928 D30 -0.61260 0.00011 0.00000 0.33610 0.33625 -0.27635 Item Value Threshold Converged? Maximum Force 0.008168 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.736363 0.001800 NO RMS Displacement 0.177414 0.001200 NO Predicted change in Energy=-1.901774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091658 1.609422 -0.547187 2 6 0 0.971757 1.070334 -0.630476 3 6 0 0.884585 2.196154 0.225906 4 6 0 -0.371745 2.717119 -0.009575 5 1 0 -1.773796 1.780423 -1.392126 6 1 0 0.893056 1.092170 -1.721765 7 1 0 1.605053 2.477187 0.979525 8 1 0 -0.763695 3.705208 0.149496 9 6 0 -1.420455 0.397442 0.238244 10 6 0 1.739293 -0.109323 -0.128009 11 8 0 -1.136995 0.083593 1.371280 12 8 0 -2.246614 -0.386761 -0.545960 13 8 0 2.737171 -0.133799 0.551608 14 8 0 1.144039 -1.251581 -0.614693 15 6 0 -2.706203 -1.629386 0.048884 16 1 0 -3.499147 -1.403499 0.767117 17 1 0 -3.080174 -2.180353 -0.820399 18 1 0 -1.874626 -2.149060 0.536985 19 6 0 1.688190 -2.526447 -0.176882 20 1 0 0.975161 -2.932867 0.547166 21 1 0 1.723193 -3.117915 -1.096876 22 1 0 2.683078 -2.413704 0.273077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134300 0.000000 3 C 2.201696 1.417201 0.000000 4 C 1.426287 2.214140 1.380297 0.000000 5 H 1.099307 2.936392 3.139721 2.180504 0.000000 6 H 2.363531 1.094341 2.238811 2.678017 2.773888 7 H 3.218092 2.229888 1.079812 2.223424 4.186505 8 H 2.232767 3.250033 2.236048 1.074825 2.664901 9 C 1.481183 2.632515 2.923820 2.557755 2.166932 10 C 3.338275 1.494382 2.484151 3.529771 4.184606 11 O 2.451678 3.070428 3.140316 3.070477 3.304718 12 O 2.306224 3.533862 4.131783 3.665640 2.374077 13 O 4.348115 2.442119 2.994468 4.255352 5.271734 14 O 3.631561 2.328352 3.558202 4.291194 4.279160 15 C 3.667687 4.612745 5.249748 4.934087 3.817419 16 H 4.074444 5.297368 5.698028 5.231003 4.216222 17 H 4.288500 5.198191 5.997323 5.654932 4.209660 18 H 3.989318 4.453017 5.156637 5.122215 4.378639 19 C 4.997009 3.695384 4.807388 5.636161 5.657853 20 H 5.108986 4.172826 5.139871 5.834934 5.790744 21 H 5.529309 4.280609 5.540067 6.294331 6.025763 22 H 5.577365 3.985417 4.948494 5.978058 6.342501 6 7 8 9 10 6 H 0.000000 7 H 3.118041 0.000000 8 H 3.615856 2.794271 0.000000 9 C 3.110726 3.745468 3.373503 0.000000 10 C 2.167894 2.816858 4.570843 3.221018 0.000000 11 O 3.834745 3.660819 3.840339 1.209389 3.249326 12 O 3.664326 5.036332 4.407597 1.382928 4.017351 13 O 3.173639 2.877856 5.211117 4.203126 1.207576 14 O 2.604183 4.081394 5.365929 3.165976 1.376932 15 C 4.847343 6.026356 5.678147 2.407704 4.701523 16 H 5.631550 6.415427 5.827782 2.800725 5.469680 17 H 5.225747 6.847171 6.398953 3.243520 5.291109 18 H 4.823649 5.805702 5.971329 2.603880 4.202756 19 C 4.014137 5.136200 6.704610 4.287788 2.418158 20 H 4.621225 5.463734 6.873558 4.114045 3.002026 21 H 4.336407 5.969134 7.368382 4.901306 3.160789 22 H 4.413018 5.057867 7.024001 4.974206 2.522254 11 12 13 14 15 11 O 0.000000 12 O 2.264574 0.000000 13 O 3.965891 5.109477 0.000000 14 O 3.306039 3.499880 2.268869 0.000000 15 C 2.673096 1.452301 5.667437 3.925230 0.000000 16 H 2.855909 2.080089 6.367908 4.846819 1.093455 17 H 3.702006 1.996775 6.317618 4.330001 1.095021 18 H 2.494972 2.101629 5.032908 3.353232 1.095365 19 C 4.146177 4.494124 2.712163 1.453638 4.490699 20 H 3.773512 4.249401 3.307489 2.050649 3.936977 21 H 4.951982 4.849956 3.556768 2.012740 4.811240 22 H 4.694198 5.392697 2.297492 2.123042 5.450666 16 17 18 19 20 16 H 0.000000 17 H 1.816383 0.000000 18 H 1.802192 1.815714 0.000000 19 C 5.390790 4.824022 3.653174 0.000000 20 H 4.733580 4.345372 2.955628 1.094455 0.000000 21 H 5.804010 4.901816 4.068473 1.094280 1.815673 22 H 6.283669 5.870708 4.573001 1.097714 1.806000 21 22 21 H 0.000000 22 H 1.814956 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 -1.370393 1.308906 -0.563469 2 6 0 0.759582 1.192590 -0.633563 3 6 0 0.444320 2.295184 0.199116 4 6 0 -0.889679 2.549011 -0.048349 5 1 0 -2.068641 1.322665 -1.412431 6 1 0 0.683668 1.176162 -1.725145 7 1 0 1.090048 2.730034 0.947404 8 1 0 -1.472398 3.441544 0.089749 9 6 0 -1.453779 0.071746 0.246707 10 6 0 1.745267 0.201026 -0.105923 11 8 0 -1.118984 -0.155991 1.386299 12 8 0 -2.102120 -0.877760 -0.521785 13 8 0 2.724348 0.390711 0.575002 14 8 0 1.393347 -1.046926 -0.569288 15 6 0 -2.306538 -2.174993 0.098359 16 1 0 -3.132309 -2.098090 0.810983 17 1 0 -2.558141 -2.807162 -0.759620 18 1 0 -1.390225 -2.507552 0.597960 19 6 0 2.179575 -2.177810 -0.104519 20 1 0 1.558714 -2.704133 0.627155 21 1 0 2.337024 -2.768736 -1.011969 22 1 0 3.129414 -1.858956 0.343938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1225751 0.8805874 0.5650588 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 428.4495386859 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002412 -0.001678 -0.000182 Ang= -0.34 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) = -0.149201001557 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9962 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 -0.003612995 0.004329615 -0.001781603 2 6 0.004761221 -0.004378036 0.001794534 3 6 0.007664285 0.001315754 0.001479548 4 6 -0.009449292 -0.004985609 0.002736006 5 1 0.002004352 -0.001472847 -0.000158856 6 1 -0.004416291 0.002337100 0.002286028 7 1 0.001629813 0.000035212 -0.000302552 8 1 0.001416170 0.001350779 -0.003290462 9 6 0.001977200 0.001473470 -0.000989825 10 6 -0.001485316 0.000983526 -0.002303052 11 8 -0.000357106 -0.000070386 0.000385978 12 8 0.000257564 -0.000157185 0.000321098 13 8 -0.000620668 -0.000043881 0.000470224 14 8 0.000721562 0.000259319 0.001001676 15 6 -0.000137016 -0.000324382 -0.000957912 16 1 -0.000065755 0.000178282 0.000132873 17 1 -0.000258230 -0.000454872 0.000207710 18 1 0.000069185 0.000009295 -0.000015514 19 6 -0.000203427 -0.000281070 -0.000893611 20 1 -0.000016127 0.000291806 0.000071511 21 1 0.000383574 -0.000856568 0.000179000 22 1 -0.000262705 0.000460677 -0.000372798 ------------------------------------------------------------------- Cartesian Forces: Max 0.009449292 RMS 0.002270047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007958517 RMS 0.001859364 Search for a saddle point. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39228 -0.00280 0.00044 0.00198 0.00556 Eigenvalues --- 0.01015 0.01477 0.01748 0.02208 0.03168 Eigenvalues --- 0.03731 0.04690 0.05271 0.05826 0.06016 Eigenvalues --- 0.06027 0.06042 0.06063 0.08261 0.08839 Eigenvalues --- 0.08918 0.09476 0.10741 0.11177 0.11370 Eigenvalues --- 0.12036 0.13052 0.13351 0.14185 0.14323 Eigenvalues --- 0.14699 0.14877 0.14909 0.16570 0.17410 Eigenvalues --- 0.17559 0.21263 0.21499 0.24611 0.25590 Eigenvalues --- 0.25876 0.25893 0.26082 0.26290 0.26313 Eigenvalues --- 0.27675 0.27694 0.28184 0.29273 0.34184 Eigenvalues --- 0.35861 0.37431 0.38376 0.39591 0.50022 Eigenvalues --- 0.50149 0.57122 0.60790 0.92265 0.92775 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47080 0.46021 -0.27281 -0.24753 -0.24287 A11 D9 D4 A8 D10 1 -0.22301 -0.21841 -0.21334 -0.20856 -0.16116 RFO step: Lambda0=5.059958389D-06 Lambda=-3.86088564D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17406150 RMS(Int)= 0.03749129 Iteration 2 RMS(Cart)= 0.07422807 RMS(Int)= 0.00415058 Iteration 3 RMS(Cart)= 0.00456597 RMS(Int)= 0.00075208 Iteration 4 RMS(Cart)= 0.00001684 RMS(Int)= 0.00075200 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69529 -0.00159 0.00000 -0.01272 -0.01272 2.68257 R2 2.07739 -0.00135 0.00000 -0.01087 -0.01087 2.06652 R3 2.79903 -0.00135 0.00000 -0.00565 -0.00565 2.79338 R4 2.67812 -0.00044 0.00000 0.01128 0.01128 2.68941 R5 2.06800 -0.00192 0.00000 -0.00371 -0.00371 2.06429 R6 2.82397 -0.00203 0.00000 -0.02468 -0.02468 2.79930 R7 2.60838 0.00796 0.00000 0.03736 0.03736 2.64574 R8 2.04055 0.00089 0.00000 -0.00386 -0.00386 2.03669 R9 2.03112 0.00024 0.00000 0.00273 0.00273 2.03385 R10 2.28541 0.00030 0.00000 -0.00155 -0.00155 2.28386 R11 2.61335 0.00068 0.00000 0.00193 0.00193 2.61528 R12 2.28199 -0.00025 0.00000 0.00289 0.00289 2.28487 R13 2.60202 -0.00016 0.00000 -0.00038 -0.00038 2.60165 R14 2.74445 0.00037 0.00000 -0.00033 -0.00033 2.74413 R15 2.74698 -0.00001 0.00000 0.00047 0.00047 2.74745 R16 2.06633 0.00017 0.00000 -0.00042 -0.00042 2.06591 R17 2.06929 0.00015 0.00000 -0.00002 -0.00002 2.06927 R18 2.06994 0.00004 0.00000 0.00076 0.00076 2.07070 R19 2.06822 -0.00005 0.00000 -0.00050 -0.00050 2.06772 R20 2.06789 0.00032 0.00000 -0.00038 -0.00038 2.06751 R21 2.07438 -0.00034 0.00000 0.00259 0.00259 2.07696 A1 2.07386 0.00119 0.00000 0.02214 0.02154 2.09540 A2 2.15035 -0.00026 0.00000 -0.00618 -0.00681 2.14354 A3 1.97916 -0.00028 0.00000 0.00902 0.00833 1.98750 A4 2.19237 -0.00518 0.00000 -0.06661 -0.06724 2.12513 A5 2.04374 0.00429 0.00000 0.04721 0.04701 2.09075 A6 1.96924 0.00157 0.00000 0.03443 0.03455 2.00380 A7 1.82629 -0.00687 0.00000 -0.04342 -0.04459 1.78170 A8 2.19869 0.00217 0.00000 0.00621 0.00499 2.20369 A9 2.24994 0.00482 0.00000 0.04799 0.04687 2.29681 A10 1.80349 0.00106 0.00000 0.01663 0.01381 1.81730 A11 2.19651 -0.00005 0.00000 0.00908 0.00607 2.20258 A12 2.28318 -0.00103 0.00000 -0.02626 -0.02887 2.25430 A13 2.28778 0.00042 0.00000 -0.00510 -0.00511 2.28267 A14 1.87121 -0.00038 0.00000 0.00433 0.00432 1.87553 A15 2.12248 -0.00003 0.00000 0.00041 0.00041 2.12288 A16 2.25191 -0.00041 0.00000 -0.00743 -0.00744 2.24447 A17 1.89017 0.00088 0.00000 0.01319 0.01319 1.90336 A18 2.14045 -0.00047 0.00000 -0.00596 -0.00596 2.13449 A19 2.02860 0.00110 0.00000 0.00231 0.00231 2.03091 A20 2.04796 -0.00010 0.00000 0.00590 0.00590 2.05386 A21 1.89839 -0.00036 0.00000 -0.01724 -0.01723 1.88116 A22 1.78589 0.00095 0.00000 0.00390 0.00386 1.78975 A23 1.92645 -0.00018 0.00000 0.01612 0.01611 1.94256 A24 1.95813 -0.00018 0.00000 -0.00065 -0.00066 1.95747 A25 1.93462 -0.00001 0.00000 -0.00133 -0.00129 1.93332 A26 1.95444 -0.00017 0.00000 -0.00051 -0.00058 1.95387 A27 1.85568 -0.00041 0.00000 -0.02360 -0.02357 1.83211 A28 1.80575 0.00169 0.00000 0.02391 0.02390 1.82965 A29 1.95266 -0.00110 0.00000 0.00467 0.00462 1.95728 A30 1.95662 -0.00008 0.00000 0.00142 0.00152 1.95813 A31 1.93631 0.00020 0.00000 0.00255 0.00252 1.93883 A32 1.95104 -0.00026 0.00000 -0.00837 -0.00845 1.94259 D1 -2.42612 0.00334 0.00000 0.08802 0.08905 -2.33707 D2 0.71139 -0.00100 0.00000 -0.03957 -0.04026 0.67112 D3 1.16213 0.00167 0.00000 0.01921 0.01991 1.18204 D4 -1.98355 -0.00267 0.00000 -0.10837 -0.10940 -2.09296 D5 -0.05483 0.00127 0.00000 0.15688 0.15681 0.10198 D6 3.02294 0.00129 0.00000 0.15027 0.15021 -3.11004 D7 -2.77140 -0.00066 0.00000 0.08811 0.08818 -2.68322 D8 0.30637 -0.00064 0.00000 0.08150 0.08158 0.38794 D9 1.05161 -0.00338 0.00000 -0.08920 -0.08766 0.96394 D10 -2.21799 -0.00227 0.00000 -0.00291 -0.00283 -2.22082 D11 -2.53501 -0.00096 0.00000 -0.03737 -0.03746 -2.57246 D12 0.47858 0.00015 0.00000 0.04892 0.04738 0.52596 D13 -0.62721 0.00031 0.00000 0.06045 0.05954 -0.56767 D14 2.55299 0.00027 0.00000 0.06628 0.06536 2.61835 D15 2.12491 0.00060 0.00000 0.07952 0.08044 2.20534 D16 -0.97808 0.00055 0.00000 0.08535 0.08626 -0.89182 D17 0.38667 -0.00303 0.00000 -0.01757 -0.01586 0.37081 D18 -2.75054 0.00162 0.00000 0.11895 0.11863 -2.63190 D19 -2.62176 -0.00388 0.00000 -0.10279 -0.10247 -2.72423 D20 0.52421 0.00077 0.00000 0.03373 0.03202 0.55623 D21 -3.12771 -0.00011 0.00000 0.02232 0.02233 -3.10537 D22 -0.04260 -0.00008 0.00000 0.01621 0.01620 -0.02640 D23 -3.07754 -0.00040 0.00000 -0.04076 -0.04076 -3.11830 D24 0.09967 -0.00045 0.00000 -0.03530 -0.03530 0.06437 D25 1.33476 -0.00028 0.00000 0.25504 0.25499 1.58975 D26 -2.87402 -0.00015 0.00000 0.24875 0.24871 -2.62530 D27 -0.79129 0.00009 0.00000 0.25770 0.25778 -0.53351 D28 1.84007 -0.00059 0.00000 0.30133 0.30143 2.14150 D29 -2.37928 -0.00008 0.00000 0.30383 0.30369 -2.07560 D30 -0.27635 0.00007 0.00000 0.31075 0.31080 0.03445 Item Value Threshold Converged? Maximum Force 0.007959 0.000450 NO RMS Force 0.001859 0.000300 NO Maximum Displacement 0.947156 0.001800 NO RMS Displacement 0.231297 0.001200 NO Predicted change in Energy=-3.118334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091570 1.628742 -0.519904 2 6 0 0.935311 1.054395 -0.565399 3 6 0 0.907120 2.213023 0.260558 4 6 0 -0.363031 2.735690 -0.010955 5 1 0 -1.701462 1.741818 -1.420521 6 1 0 0.749762 1.109981 -1.640466 7 1 0 1.681949 2.531523 0.938629 8 1 0 -0.696970 3.758502 0.015363 9 6 0 -1.460933 0.462814 0.310301 10 6 0 1.684635 -0.145209 -0.125188 11 8 0 -1.328882 0.263603 1.494999 12 8 0 -2.122155 -0.436618 -0.507696 13 8 0 2.695543 -0.202714 0.535636 14 8 0 1.077873 -1.268387 -0.640651 15 6 0 -2.616486 -1.644461 0.129037 16 1 0 -3.639450 -1.451267 0.462768 17 1 0 -2.578961 -2.375218 -0.685601 18 1 0 -1.981549 -1.938287 0.972382 19 6 0 1.647729 -2.561290 -0.297941 20 1 0 0.829337 -3.115440 0.171529 21 1 0 1.946845 -2.998165 -1.255371 22 1 0 2.504811 -2.468676 0.383834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107176 0.000000 3 C 2.223796 1.423172 0.000000 4 C 1.419554 2.195417 1.400066 0.000000 5 H 1.093556 2.855933 3.138910 2.183130 0.000000 6 H 2.217043 1.092377 2.203487 2.556667 2.540884 7 H 3.261095 2.236399 1.077768 2.263921 4.199606 8 H 2.231166 3.211514 2.240922 1.076267 2.671663 9 C 1.478194 2.618932 2.945061 2.544516 2.165514 10 C 3.318135 1.481324 2.512884 3.536321 4.087103 11 O 2.445354 3.161829 3.213066 3.051554 3.290014 12 O 2.308238 3.402138 4.097233 3.661257 2.399128 13 O 4.337121 2.427142 3.018263 4.276431 5.190511 14 O 3.621384 2.328369 3.600215 4.301786 4.170640 15 C 3.668835 4.514568 5.226211 4.927817 3.834747 16 H 4.116284 5.316381 5.842877 5.337598 4.183105 17 H 4.274515 4.911904 5.839515 5.611317 4.273183 18 H 3.967704 4.452975 5.107296 5.043076 4.398591 19 C 5.010927 3.694895 4.863587 5.673051 5.567226 20 H 5.164806 4.235778 5.329774 5.974175 5.703729 21 H 5.584007 4.233497 5.525898 6.305647 5.983715 22 H 5.526258 3.971952 4.948345 5.955317 6.219058 6 7 8 9 10 6 H 0.000000 7 H 3.088930 0.000000 8 H 3.442306 2.831457 0.000000 9 C 3.018525 3.814717 3.395908 0.000000 10 C 2.178430 2.880384 4.575014 3.233256 0.000000 11 O 3.855939 3.810264 3.847461 1.208566 3.445783 12 O 3.452976 5.037154 4.461365 1.383947 3.837041 13 O 3.200727 2.943779 5.241284 4.215448 1.209103 14 O 2.600754 4.159129 5.371223 3.216661 1.376732 15 C 4.695713 6.047382 5.734935 2.410138 4.562020 16 H 5.499888 6.663809 6.000005 2.903943 5.513380 17 H 4.913123 6.698476 6.454128 3.208774 4.844095 18 H 4.855818 5.779408 5.917722 2.544538 4.226192 19 C 4.010854 5.240899 6.748003 4.379377 2.422530 20 H 4.598243 5.762255 7.043088 4.250706 3.105133 21 H 4.296296 5.954935 7.365939 5.103200 3.079842 22 H 4.470433 5.097734 7.011770 4.932156 2.516007 11 12 13 14 15 11 O 0.000000 12 O 2.265034 0.000000 13 O 4.163392 4.934923 0.000000 14 O 3.563772 3.309033 2.266311 0.000000 15 C 2.676656 1.452129 5.519203 3.792379 0.000000 16 H 3.056960 2.067244 6.457269 4.848104 1.093232 17 H 3.644323 1.999623 5.833660 3.820933 1.095011 18 H 2.355297 2.113152 5.007809 3.522883 1.095768 19 C 4.478266 4.332465 2.712128 1.453885 4.382512 20 H 4.222253 4.043358 3.478400 2.032981 3.746903 21 H 5.379038 4.865932 3.403351 2.031040 4.957124 22 H 4.837069 5.131559 2.279036 2.127537 5.193451 16 17 18 19 20 16 H 0.000000 17 H 1.815784 0.000000 18 H 1.801535 1.815687 0.000000 19 C 5.455739 4.248507 3.895319 0.000000 20 H 4.777484 3.591532 3.150895 1.094189 0.000000 21 H 6.045790 4.603870 4.638804 1.094077 1.816210 22 H 6.228426 5.195879 4.555779 1.099083 1.808477 21 22 21 H 0.000000 22 H 1.810712 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 -1.516845 1.101818 -0.628982 2 6 0 0.583458 1.262815 -0.574233 3 6 0 0.117030 2.363280 0.198322 4 6 0 -1.240188 2.406464 -0.142677 5 1 0 -2.082665 0.971238 -1.555623 6 1 0 0.443978 1.220087 -1.656825 7 1 0 0.700039 2.949306 0.889883 8 1 0 -1.906645 3.250987 -0.173760 9 6 0 -1.503240 -0.095698 0.237520 10 6 0 1.676953 0.409456 -0.054262 11 8 0 -1.369950 -0.203042 1.433908 12 8 0 -1.772797 -1.191264 -0.563969 13 8 0 2.611585 0.723991 0.645352 14 8 0 1.520381 -0.868483 -0.541857 15 6 0 -1.852280 -2.476832 0.106610 16 1 0 -2.894523 -2.639886 0.393489 17 1 0 -1.524941 -3.172461 -0.673132 18 1 0 -1.197908 -2.508745 0.984953 19 6 0 2.482589 -1.874192 -0.121751 20 1 0 1.882615 -2.663530 0.341094 21 1 0 2.961155 -2.207811 -1.047319 22 1 0 3.220282 -1.471466 0.586488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989480 0.8932133 0.5692406 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 428.3889828794 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997228 0.006870 0.016760 -0.072166 Ang= 8.53 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) = -0.149487642956 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9962 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 -0.000421822 0.000329912 0.000248631 2 6 -0.000102554 0.002399538 0.002242011 3 6 -0.009043477 0.001589933 -0.006552555 4 6 0.010449291 0.000565032 0.003794600 5 1 -0.001826473 0.000811828 -0.000411829 6 1 0.001749184 -0.002379430 -0.002569212 7 1 -0.002170005 -0.000397486 0.001354317 8 1 0.000042867 -0.000445101 0.000230140 9 6 -0.001137071 -0.001098127 -0.000144834 10 6 0.003317026 -0.000753650 -0.000131843 11 8 0.000879729 -0.000290714 0.000888841 12 8 -0.000217032 0.000860950 0.001492549 13 8 -0.000815554 -0.000444883 0.000845289 14 8 -0.000362291 -0.000055997 0.000738725 15 6 -0.000207843 -0.000844257 -0.001620785 16 1 -0.000215609 0.000344390 -0.000044958 17 1 -0.000348643 -0.000842179 0.000360205 18 1 0.000444308 0.000021277 0.000046734 19 6 0.000541522 0.000312612 -0.000135096 20 1 -0.000118994 0.000123863 -0.000125259 21 1 0.000169228 -0.000582397 0.000063955 22 1 -0.000605788 0.000774884 -0.000569627 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449291 RMS 0.002190190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012929023 RMS 0.002390868 Search for a saddle point. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39049 -0.00188 0.00041 0.00184 0.00583 Eigenvalues --- 0.00997 0.01479 0.01752 0.02215 0.03155 Eigenvalues --- 0.03809 0.04717 0.05276 0.05995 0.06015 Eigenvalues --- 0.06035 0.06045 0.06169 0.08197 0.08897 Eigenvalues --- 0.08926 0.09441 0.10746 0.11175 0.11366 Eigenvalues --- 0.12042 0.13055 0.13370 0.14181 0.14324 Eigenvalues --- 0.14715 0.14876 0.14902 0.16671 0.17461 Eigenvalues --- 0.17596 0.21270 0.21499 0.24643 0.25623 Eigenvalues --- 0.25874 0.25892 0.26085 0.26289 0.26313 Eigenvalues --- 0.27675 0.27694 0.28224 0.29332 0.34186 Eigenvalues --- 0.35863 0.37428 0.38398 0.39870 0.50032 Eigenvalues --- 0.50148 0.57122 0.60796 0.92269 0.92775 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47375 0.45437 -0.27155 -0.24546 -0.24203 D9 A11 D4 A8 R7 1 -0.22229 -0.21982 -0.21952 -0.20936 0.16278 RFO step: Lambda0=3.308178540D-04 Lambda=-2.70190091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15011254 RMS(Int)= 0.03306489 Iteration 2 RMS(Cart)= 0.06114935 RMS(Int)= 0.00390671 Iteration 3 RMS(Cart)= 0.00428840 RMS(Int)= 0.00028870 Iteration 4 RMS(Cart)= 0.00002075 RMS(Int)= 0.00028843 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68257 0.00182 0.00000 0.02435 0.02435 2.70692 R2 2.06652 0.00144 0.00000 0.00597 0.00597 2.07249 R3 2.79338 0.00221 0.00000 0.01035 0.01035 2.80373 R4 2.68941 0.00036 0.00000 0.00490 0.00490 2.69430 R5 2.06429 0.00211 0.00000 0.00755 0.00755 2.07184 R6 2.79930 0.00179 0.00000 0.01387 0.01387 2.81317 R7 2.64574 -0.00791 0.00000 -0.05700 -0.05700 2.58874 R8 2.03669 -0.00083 0.00000 0.00419 0.00419 2.04087 R9 2.03385 -0.00043 0.00000 -0.00168 -0.00168 2.03217 R10 2.28386 0.00102 0.00000 0.00017 0.00017 2.28403 R11 2.61528 0.00042 0.00000 -0.00089 -0.00089 2.61439 R12 2.28487 -0.00020 0.00000 -0.00236 -0.00236 2.28251 R13 2.60165 -0.00029 0.00000 0.00192 0.00192 2.60356 R14 2.74413 0.00066 0.00000 -0.00027 -0.00027 2.74386 R15 2.74745 -0.00075 0.00000 -0.00076 -0.00076 2.74669 R16 2.06591 0.00025 0.00000 0.00087 0.00087 2.06678 R17 2.06927 0.00028 0.00000 -0.00041 -0.00041 2.06886 R18 2.07070 0.00029 0.00000 0.00333 0.00333 2.07404 R19 2.06772 -0.00003 0.00000 -0.00005 -0.00005 2.06767 R20 2.06751 0.00022 0.00000 -0.00015 -0.00015 2.06735 R21 2.07696 -0.00076 0.00000 -0.00160 -0.00160 2.07536 A1 2.09540 -0.00107 0.00000 -0.00671 -0.00673 2.08867 A2 2.14354 0.00117 0.00000 0.00354 0.00351 2.14705 A3 1.98750 -0.00025 0.00000 -0.00144 -0.00148 1.98602 A4 2.12513 0.00438 0.00000 0.03620 0.03564 2.16077 A5 2.09075 -0.00360 0.00000 -0.02969 -0.02997 2.06078 A6 2.00380 -0.00129 0.00000 -0.02153 -0.02165 1.98214 A7 1.78170 0.01293 0.00000 0.03786 0.03669 1.81839 A8 2.20369 -0.00513 0.00000 -0.01463 -0.01586 2.18783 A9 2.29681 -0.00786 0.00000 -0.02697 -0.02809 2.26872 A10 1.81730 0.00589 0.00000 -0.01993 -0.01993 1.79737 A11 2.20258 -0.00285 0.00000 -0.01414 -0.01415 2.18843 A12 2.25430 -0.00273 0.00000 0.03477 0.03478 2.28908 A13 2.28267 0.00005 0.00000 0.00442 0.00438 2.28705 A14 1.87553 -0.00054 0.00000 -0.01036 -0.01040 1.86513 A15 2.12288 0.00050 0.00000 0.00693 0.00689 2.12978 A16 2.24447 0.00060 0.00000 0.01255 0.01239 2.25686 A17 1.90336 -0.00027 0.00000 -0.01052 -0.01067 1.89269 A18 2.13449 -0.00031 0.00000 -0.00076 -0.00092 2.13357 A19 2.03091 0.00242 0.00000 0.01520 0.01520 2.04610 A20 2.05386 -0.00162 0.00000 -0.00296 -0.00296 2.05090 A21 1.88116 -0.00064 0.00000 -0.02189 -0.02186 1.85930 A22 1.78975 0.00166 0.00000 0.01747 0.01745 1.80720 A23 1.94256 -0.00059 0.00000 0.00835 0.00832 1.95088 A24 1.95747 -0.00025 0.00000 -0.00183 -0.00177 1.95570 A25 1.93332 0.00023 0.00000 0.00309 0.00310 1.93642 A26 1.95387 -0.00036 0.00000 -0.00491 -0.00500 1.94887 A27 1.83211 -0.00018 0.00000 -0.02374 -0.02373 1.80838 A28 1.82965 0.00117 0.00000 0.02691 0.02693 1.85658 A29 1.95728 -0.00147 0.00000 -0.00318 -0.00323 1.95405 A30 1.95813 -0.00012 0.00000 -0.00224 -0.00214 1.95600 A31 1.93883 0.00047 0.00000 0.00718 0.00711 1.94595 A32 1.94259 0.00010 0.00000 -0.00506 -0.00509 1.93750 D1 -2.33707 -0.00257 0.00000 -0.03288 -0.03284 -2.36991 D2 0.67112 -0.00033 0.00000 -0.02474 -0.02475 0.64637 D3 1.18204 -0.00201 0.00000 -0.01776 -0.01774 1.16430 D4 -2.09296 0.00022 0.00000 -0.00961 -0.00965 -2.10261 D5 0.10198 -0.00107 0.00000 -0.00921 -0.00922 0.09276 D6 -3.11004 -0.00086 0.00000 0.00748 0.00747 -3.10257 D7 -2.68322 -0.00036 0.00000 0.00619 0.00620 -2.67702 D8 0.38794 -0.00015 0.00000 0.02288 0.02289 0.41083 D9 0.96394 0.00218 0.00000 0.09823 0.09885 1.06280 D10 -2.22082 0.00084 0.00000 0.01557 0.01573 -2.20509 D11 -2.57246 0.00032 0.00000 0.04843 0.04828 -2.52419 D12 0.52596 -0.00101 0.00000 -0.03423 -0.03485 0.49111 D13 -0.56767 0.00098 0.00000 0.17702 0.17658 -0.39109 D14 2.61835 0.00022 0.00000 0.14443 0.14388 2.76224 D15 2.20534 0.00054 0.00000 0.14337 0.14391 2.34925 D16 -0.89182 -0.00022 0.00000 0.11077 0.11121 -0.78060 D17 0.37081 0.00126 0.00000 -0.00832 -0.00800 0.36281 D18 -2.63190 -0.00108 0.00000 -0.01139 -0.01113 -2.64303 D19 -2.72423 0.00255 0.00000 0.08021 0.07994 -2.64429 D20 0.55623 0.00020 0.00000 0.07713 0.07681 0.63305 D21 -3.10537 -0.00034 0.00000 -0.00922 -0.00923 -3.11460 D22 -0.02640 -0.00017 0.00000 0.00558 0.00559 -0.02081 D23 -3.11830 0.00012 0.00000 -0.04401 -0.04412 3.12076 D24 0.06437 -0.00062 0.00000 -0.07457 -0.07446 -0.01009 D25 1.58975 -0.00040 0.00000 0.24020 0.24024 1.83000 D26 -2.62530 -0.00015 0.00000 0.23726 0.23714 -2.38816 D27 -0.53351 0.00010 0.00000 0.24558 0.24566 -0.28785 D28 2.14150 -0.00029 0.00000 0.31767 0.31782 2.45932 D29 -2.07560 0.00002 0.00000 0.31660 0.31647 -1.75912 D30 0.03445 0.00007 0.00000 0.32573 0.32571 0.36016 Item Value Threshold Converged? Maximum Force 0.012929 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.955076 0.001800 NO RMS Displacement 0.197864 0.001200 NO Predicted change in Energy=-2.016886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105457 1.651625 -0.497063 2 6 0 0.897061 1.026056 -0.623743 3 6 0 0.907902 2.211156 0.168860 4 6 0 -0.328810 2.763533 -0.036228 5 1 0 -1.779488 1.777741 -1.352959 6 1 0 0.765128 1.021372 -1.712136 7 1 0 1.688113 2.493444 0.860199 8 1 0 -0.660635 3.786055 -0.008390 9 6 0 -1.437927 0.487130 0.360075 10 6 0 1.617667 -0.169416 -0.106354 11 8 0 -1.231577 0.280430 1.532911 12 8 0 -2.147480 -0.401569 -0.427805 13 8 0 2.515467 -0.232445 0.699186 14 8 0 1.101390 -1.289297 -0.720772 15 6 0 -2.619593 -1.620096 0.205095 16 1 0 -3.694704 -1.493442 0.360843 17 1 0 -2.400130 -2.395538 -0.535917 18 1 0 -2.105177 -1.810878 1.155651 19 6 0 1.686707 -2.574245 -0.375914 20 1 0 0.824745 -3.246889 -0.333876 21 1 0 2.369176 -2.831103 -1.191443 22 1 0 2.217088 -2.539265 0.585121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.101776 0.000000 3 C 2.193204 1.425763 0.000000 4 C 1.432442 2.206074 1.369905 0.000000 5 H 1.096714 2.874144 3.118629 2.193178 0.000000 6 H 2.317910 1.096370 2.230273 2.653393 2.678838 7 H 3.217896 2.231832 1.079984 2.223625 4.175470 8 H 2.234382 3.228417 2.229806 1.075376 2.663273 9 C 1.483668 2.590465 2.917490 2.563047 2.171826 10 C 3.299129 1.488663 2.499327 3.520779 4.109271 11 O 2.452932 3.120611 3.188371 3.072945 3.297027 12 O 2.303522 3.368343 4.064198 3.671343 2.395980 13 O 4.253448 2.439919 2.972659 4.196026 5.167087 14 O 3.683644 2.326375 3.616912 4.351954 4.255095 15 C 3.672846 4.478387 5.207978 4.951983 3.831267 16 H 4.163130 5.329314 5.911421 5.441392 4.160025 17 H 4.249378 4.752524 5.715017 5.581762 4.297558 18 H 3.964824 4.497540 5.121442 5.049881 4.390602 19 C 5.066441 3.694201 4.878871 5.715730 5.648796 20 H 5.267613 4.283376 5.481781 6.127354 5.750432 21 H 5.714025 4.167382 5.423110 6.317721 6.203139 22 H 5.456554 3.989402 4.945072 5.915009 6.193973 6 7 8 9 10 6 H 0.000000 7 H 3.104159 0.000000 8 H 3.546692 2.818139 0.000000 9 C 3.071306 3.748006 3.409232 0.000000 10 C 2.173324 2.833728 4.565744 3.159947 0.000000 11 O 3.881514 3.724857 3.871820 1.208656 3.317792 12 O 3.486768 4.975121 4.463498 1.383476 3.785969 13 O 3.232679 2.853229 5.170748 4.032631 1.207854 14 O 2.536742 4.141599 5.419540 3.282080 1.377746 15 C 4.702070 5.992221 5.754092 2.420900 4.489527 16 H 5.523733 6.717093 6.100410 3.002617 5.494780 17 H 4.803917 6.524187 6.443308 3.168345 4.613332 18 H 4.948180 5.744870 5.896385 2.521706 4.259885 19 C 3.945029 5.216268 6.789588 4.435880 2.420873 20 H 4.485667 5.926436 7.195457 4.420877 3.186115 21 H 4.205431 5.746641 7.373340 5.283172 2.970986 22 H 4.479253 5.067903 6.974469 4.750667 2.540398 11 12 13 14 15 11 O 0.000000 12 O 2.269010 0.000000 13 O 3.872787 4.800186 0.000000 14 O 3.603590 3.380687 2.265575 0.000000 15 C 2.702163 1.451986 5.342148 3.848685 0.000000 16 H 3.253823 2.051354 6.345929 4.920781 1.093692 17 H 3.578599 2.012817 5.510676 3.676762 1.094794 18 H 2.297623 2.120206 4.904097 3.751677 1.097533 19 C 4.506568 4.407290 2.706789 1.453483 4.448842 20 H 4.489469 4.115677 3.607302 2.014545 3.847130 21 H 5.483535 5.185167 3.216970 2.050848 5.320214 22 H 4.554368 4.964395 2.328831 2.124278 4.937892 16 17 18 19 20 16 H 0.000000 17 H 1.814904 0.000000 18 H 1.805293 1.813898 0.000000 19 C 5.538098 4.093870 4.160145 0.000000 20 H 4.897207 3.341473 3.586818 1.094164 0.000000 21 H 6.400747 4.833809 5.154565 1.093996 1.814819 22 H 6.007772 4.753534 4.420184 1.098233 1.812155 21 22 21 H 0.000000 22 H 1.806788 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 -1.661695 0.907446 -0.626904 2 6 0 0.403881 1.295836 -0.623185 3 6 0 -0.193519 2.354417 0.122012 4 6 0 -1.528600 2.258348 -0.169478 5 1 0 -2.259018 0.693522 -1.521455 6 1 0 0.360529 1.219156 -1.716011 7 1 0 0.316604 2.977093 0.842023 8 1 0 -2.302006 3.004939 -0.199135 9 6 0 -1.464430 -0.268272 0.256299 10 6 0 1.565444 0.584703 -0.022203 11 8 0 -1.261925 -0.342326 1.445566 12 8 0 -1.621803 -1.393801 -0.532639 13 8 0 2.333598 0.959040 0.831450 14 8 0 1.675434 -0.652280 -0.618826 15 6 0 -1.507669 -2.685032 0.121547 16 1 0 -2.524276 -3.077320 0.215264 17 1 0 -0.902746 -3.273298 -0.576008 18 1 0 -1.026797 -2.602318 1.104654 19 6 0 2.770956 -1.507658 -0.193650 20 1 0 2.324155 -2.506181 -0.170941 21 1 0 3.545537 -1.421277 -0.961368 22 1 0 3.159393 -1.218105 0.791942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0920652 0.9004174 0.5791100 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 428.8930033148 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997831 -0.002494 0.003600 -0.065677 Ang= -7.55 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) = -0.149774875504 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9962 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 0.003274664 -0.001022228 -0.001124838 2 6 -0.002332293 -0.001508390 -0.000298821 3 6 0.015200864 -0.002267531 0.004229164 4 6 -0.015008087 0.001008512 -0.004652342 5 1 0.001088458 -0.000636649 0.000108015 6 1 -0.001167305 0.001456135 0.001790358 7 1 0.001322153 0.000842672 -0.000709901 8 1 0.000175796 0.000115802 0.001656847 9 6 -0.001383505 0.001617476 -0.000716502 10 6 -0.001363128 -0.000223704 0.000658753 11 8 -0.000077703 -0.000183526 -0.000302406 12 8 -0.000402333 0.000718483 0.001205478 13 8 0.000269895 0.000251940 -0.000556737 14 8 0.000649688 -0.000410955 -0.000331152 15 6 0.000225596 -0.000390404 -0.000424025 16 1 -0.000125654 0.000176213 -0.000041064 17 1 -0.000146793 -0.000471532 0.000220031 18 1 0.000236798 0.000324385 -0.000297619 19 6 0.000014865 0.000181448 -0.000065314 20 1 -0.000028277 -0.000222536 -0.000001441 21 1 0.000163962 -0.000317422 0.000080184 22 1 -0.000587662 0.000961813 -0.000426666 ------------------------------------------------------------------- Cartesian Forces: Max 0.015200864 RMS 0.002887592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012122811 RMS 0.002015431 Search for a saddle point. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39064 -0.00232 0.00047 0.00186 0.00565 Eigenvalues --- 0.01085 0.01481 0.01762 0.02224 0.03171 Eigenvalues --- 0.03808 0.04728 0.05277 0.06009 0.06013 Eigenvalues --- 0.06037 0.06046 0.06271 0.08228 0.08875 Eigenvalues --- 0.09042 0.09457 0.10772 0.11171 0.11362 Eigenvalues --- 0.12046 0.13061 0.13380 0.14179 0.14315 Eigenvalues --- 0.14724 0.14870 0.14898 0.16715 0.17493 Eigenvalues --- 0.17745 0.21270 0.21502 0.24680 0.25640 Eigenvalues --- 0.25877 0.25891 0.26090 0.26288 0.26312 Eigenvalues --- 0.27675 0.27694 0.28262 0.29361 0.34195 Eigenvalues --- 0.35862 0.37435 0.38451 0.40263 0.50033 Eigenvalues --- 0.50152 0.57129 0.60802 0.92270 0.92775 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47370 0.45522 -0.26954 -0.24609 -0.23866 D9 D4 A11 A8 R7 1 -0.22403 -0.22011 -0.21963 -0.20704 0.16407 RFO step: Lambda0=8.163407876D-05 Lambda=-3.04330901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11246120 RMS(Int)= 0.03251763 Iteration 2 RMS(Cart)= 0.06175733 RMS(Int)= 0.00457915 Iteration 3 RMS(Cart)= 0.00480904 RMS(Int)= 0.00022850 Iteration 4 RMS(Cart)= 0.00002139 RMS(Int)= 0.00022809 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70692 -0.00112 0.00000 -0.02133 -0.02133 2.68559 R2 2.07249 -0.00083 0.00000 0.00005 0.00005 2.07254 R3 2.80373 -0.00124 0.00000 -0.01079 -0.01079 2.79293 R4 2.69430 -0.00058 0.00000 0.00151 0.00151 2.69581 R5 2.07184 -0.00164 0.00000 -0.00692 -0.00692 2.06492 R6 2.81317 -0.00083 0.00000 -0.00572 -0.00572 2.80744 R7 2.58874 0.01212 0.00000 0.05421 0.05421 2.64295 R8 2.04087 0.00072 0.00000 -0.00659 -0.00659 2.03429 R9 2.03217 0.00010 0.00000 0.00049 0.00049 2.03266 R10 2.28403 -0.00028 0.00000 0.00127 0.00127 2.28530 R11 2.61439 -0.00050 0.00000 0.00140 0.00140 2.61579 R12 2.28251 -0.00018 0.00000 -0.00065 -0.00065 2.28186 R13 2.60356 0.00010 0.00000 0.00290 0.00290 2.60647 R14 2.74386 0.00000 0.00000 -0.00007 -0.00007 2.74379 R15 2.74669 -0.00081 0.00000 -0.00111 -0.00111 2.74558 R16 2.06678 0.00014 0.00000 0.00164 0.00164 2.06842 R17 2.06886 0.00016 0.00000 -0.00056 -0.00056 2.06830 R18 2.07404 -0.00020 0.00000 0.00123 0.00123 2.07527 R19 2.06767 0.00016 0.00000 0.00033 0.00033 2.06800 R20 2.06735 0.00012 0.00000 -0.00061 -0.00061 2.06675 R21 2.07536 -0.00063 0.00000 -0.00047 -0.00047 2.07489 A1 2.08867 0.00018 0.00000 -0.00719 -0.00720 2.08146 A2 2.14705 0.00005 0.00000 0.01543 0.01542 2.16247 A3 1.98602 -0.00051 0.00000 -0.00588 -0.00589 1.98013 A4 2.16077 -0.00246 0.00000 -0.01734 -0.01766 2.14311 A5 2.06078 0.00173 0.00000 0.01260 0.01239 2.07317 A6 1.98214 0.00094 0.00000 0.01889 0.01875 2.00090 A7 1.81839 -0.00940 0.00000 -0.04465 -0.04513 1.77326 A8 2.18783 0.00426 0.00000 0.02955 0.02906 2.21689 A9 2.26872 0.00511 0.00000 0.02211 0.02161 2.29033 A10 1.79737 -0.00116 0.00000 0.03046 0.03019 1.82756 A11 2.18843 0.00118 0.00000 0.02009 0.01990 2.20833 A12 2.28908 -0.00022 0.00000 -0.04536 -0.04572 2.24336 A13 2.28705 0.00002 0.00000 0.00670 0.00670 2.29374 A14 1.86513 0.00048 0.00000 -0.00227 -0.00228 1.86285 A15 2.12978 -0.00051 0.00000 -0.00408 -0.00409 2.12569 A16 2.25686 -0.00053 0.00000 0.00102 0.00101 2.25788 A17 1.89269 0.00062 0.00000 -0.00193 -0.00193 1.89076 A18 2.13357 -0.00010 0.00000 0.00089 0.00089 2.13446 A19 2.04610 -0.00017 0.00000 0.00518 0.00518 2.05128 A20 2.05090 -0.00164 0.00000 -0.00708 -0.00708 2.04382 A21 1.85930 -0.00024 0.00000 -0.01761 -0.01760 1.84170 A22 1.80720 0.00099 0.00000 0.02026 0.02028 1.82748 A23 1.95088 -0.00083 0.00000 -0.00171 -0.00173 1.94915 A24 1.95570 -0.00006 0.00000 -0.00248 -0.00242 1.95328 A25 1.93642 0.00026 0.00000 0.00692 0.00689 1.94332 A26 1.94887 -0.00011 0.00000 -0.00542 -0.00544 1.94343 A27 1.80838 0.00045 0.00000 -0.02299 -0.02300 1.78538 A28 1.85658 0.00085 0.00000 0.03055 0.03060 1.88718 A29 1.95405 -0.00186 0.00000 -0.01143 -0.01147 1.94259 A30 1.95600 -0.00005 0.00000 -0.00395 -0.00383 1.95217 A31 1.94595 0.00031 0.00000 0.01069 0.01056 1.95651 A32 1.93750 0.00029 0.00000 -0.00340 -0.00338 1.93412 D1 -2.36991 0.00166 0.00000 0.02058 0.01999 -2.34992 D2 0.64637 0.00011 0.00000 0.05579 0.05638 0.70275 D3 1.16430 0.00262 0.00000 0.01482 0.01422 1.17852 D4 -2.10261 0.00107 0.00000 0.05002 0.05062 -2.05199 D5 0.09276 -0.00065 0.00000 -0.06522 -0.06523 0.02753 D6 -3.10257 -0.00091 0.00000 -0.05758 -0.05756 3.12305 D7 -2.67702 0.00013 0.00000 -0.07007 -0.07008 -2.74710 D8 0.41083 -0.00014 0.00000 -0.06242 -0.06241 0.34842 D9 1.06280 -0.00085 0.00000 -0.04241 -0.04227 1.02053 D10 -2.20509 -0.00081 0.00000 0.01169 0.01191 -2.19317 D11 -2.52419 0.00000 0.00000 0.00027 0.00004 -2.52415 D12 0.49111 0.00003 0.00000 0.05436 0.05422 0.54534 D13 -0.39109 -0.00010 0.00000 0.07079 0.07055 -0.32054 D14 2.76224 0.00058 0.00000 0.07274 0.07250 2.83474 D15 2.34925 -0.00022 0.00000 0.10029 0.10053 2.44978 D16 -0.78060 0.00046 0.00000 0.10225 0.10248 -0.67812 D17 0.36281 -0.00220 0.00000 -0.01513 -0.01573 0.34709 D18 -2.64303 -0.00066 0.00000 -0.06067 -0.06012 -2.70316 D19 -2.64429 -0.00206 0.00000 -0.07311 -0.07365 -2.71795 D20 0.63305 -0.00052 0.00000 -0.11864 -0.11805 0.51500 D21 -3.11460 -0.00020 0.00000 -0.07482 -0.07480 3.09379 D22 -0.02081 -0.00042 0.00000 -0.06761 -0.06764 -0.08845 D23 3.12076 0.00020 0.00000 0.05948 0.05948 -3.10295 D24 -0.01009 0.00083 0.00000 0.06126 0.06126 0.05117 D25 1.83000 -0.00029 0.00000 0.20009 0.20017 2.03017 D26 -2.38816 0.00000 0.00000 0.19912 0.19905 -2.18911 D27 -0.28785 0.00004 0.00000 0.20402 0.20401 -0.08384 D28 2.45932 -0.00021 0.00000 0.34715 0.34736 2.80668 D29 -1.75912 0.00030 0.00000 0.34526 0.34517 -1.41395 D30 0.36016 0.00011 0.00000 0.35425 0.35413 0.71429 Item Value Threshold Converged? Maximum Force 0.012123 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.802479 0.001800 NO RMS Displacement 0.163124 0.001200 NO Predicted change in Energy=-2.223093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103824 1.635752 -0.478506 2 6 0 0.901692 1.024416 -0.624478 3 6 0 0.958189 2.226717 0.141260 4 6 0 -0.324681 2.747159 -0.057325 5 1 0 -1.782733 1.749805 -1.332271 6 1 0 0.679875 1.014090 -1.694384 7 1 0 1.773386 2.564837 0.757683 8 1 0 -0.648646 3.771249 -0.000089 9 6 0 -1.437906 0.487012 0.389330 10 6 0 1.630307 -0.172680 -0.131331 11 8 0 -1.178430 0.257484 1.547977 12 8 0 -2.222543 -0.367787 -0.365466 13 8 0 2.523738 -0.246138 0.677661 14 8 0 1.128973 -1.282793 -0.778427 15 6 0 -2.636814 -1.616543 0.248658 16 1 0 -3.728122 -1.563038 0.313792 17 1 0 -2.306795 -2.392348 -0.449297 18 1 0 -2.183373 -1.751230 1.239750 19 6 0 1.677806 -2.573693 -0.399916 20 1 0 0.910937 -3.267153 -0.758529 21 1 0 2.626578 -2.707888 -0.927127 22 1 0 1.821853 -2.642872 0.686377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.101698 0.000000 3 C 2.232767 1.426561 0.000000 4 C 1.421156 2.189406 1.398589 0.000000 5 H 1.096741 2.869373 3.148237 2.178560 0.000000 6 H 2.246420 1.092707 2.217546 2.587011 2.595542 7 H 3.266450 2.245688 1.076498 2.258177 4.204542 8 H 2.235267 3.215355 2.233266 1.075635 2.673407 9 C 1.477956 2.605826 2.971428 2.558718 2.162744 10 C 3.296427 1.485635 2.506622 3.514671 4.097200 11 O 2.451902 3.103974 3.228293 3.082915 3.299702 12 O 2.297494 3.430184 4.135853 3.660563 2.369038 13 O 4.247050 2.437397 2.975513 4.196846 5.154542 14 O 3.686901 2.323481 3.632031 4.344377 4.240451 15 C 3.668276 4.500894 5.263671 4.947876 3.815899 16 H 4.212711 5.386134 6.029388 5.504447 4.179592 17 H 4.203996 4.690347 5.687235 5.522405 4.267518 18 H 3.948351 4.549415 5.186536 5.037126 4.362688 19 C 5.046094 3.687705 4.884123 5.695506 5.615804 20 H 5.308121 4.293671 5.567267 6.179837 5.723190 21 H 5.743201 4.122731 5.317452 6.262908 6.283087 22 H 5.312547 4.001754 4.975537 5.849199 6.030223 6 7 8 9 10 6 H 0.000000 7 H 3.100518 0.000000 8 H 3.498218 2.809962 0.000000 9 C 3.017395 3.842581 3.400117 0.000000 10 C 2.180569 2.881807 4.556910 3.181228 0.000000 11 O 3.812959 3.829054 3.876045 1.209328 3.300624 12 O 3.478454 5.082243 4.443228 1.384216 3.864886 13 O 3.258006 2.910500 5.163599 4.039215 1.207510 14 O 2.513232 4.192750 5.413786 3.329374 1.379283 15 C 4.657904 6.098598 5.748303 2.425306 4.520780 16 H 5.486784 6.892240 6.167359 3.074655 5.553737 17 H 4.698326 6.532867 6.398530 3.122335 4.530872 18 H 4.945131 5.875096 5.864330 2.507720 4.349234 19 C 3.942550 5.268175 6.769826 4.438297 2.416456 20 H 4.388423 6.087267 7.248906 4.574756 3.238307 21 H 4.269831 5.600727 7.318859 5.334835 2.837803 22 H 4.510599 5.208422 6.907644 4.528845 2.609058 11 12 13 14 15 11 O 0.000000 12 O 2.267686 0.000000 13 O 3.836291 4.861079 0.000000 14 O 3.620597 3.498633 2.267204 0.000000 15 C 2.706860 1.451950 5.356617 3.917582 0.000000 16 H 3.367260 2.038819 6.399404 4.986266 1.094558 17 H 3.504843 2.028046 5.404656 3.625458 1.094498 18 H 2.267123 2.119473 4.973745 3.906931 1.098186 19 C 4.468550 4.481064 2.700794 1.452898 4.466848 20 H 4.701967 4.287134 3.713529 1.996402 4.040480 21 H 5.421960 5.413456 2.940431 2.072638 5.502435 22 H 4.261000 4.758101 2.497409 2.115550 4.596157 16 17 18 19 20 16 H 0.000000 17 H 1.813899 0.000000 18 H 1.810818 1.810840 0.000000 19 C 5.545706 3.989032 4.274769 0.000000 20 H 5.057148 3.348837 3.983202 1.094339 0.000000 21 H 6.575163 4.966493 5.361546 1.093676 1.812353 22 H 5.666311 4.289319 4.140420 1.097984 1.818584 21 22 21 H 0.000000 22 H 1.804219 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 -1.592922 0.997700 -0.617905 2 6 0 0.490404 1.274660 -0.604606 3 6 0 -0.015172 2.394536 0.120201 4 6 0 -1.378939 2.333962 -0.183973 5 1 0 -2.190220 0.816070 -1.519619 6 1 0 0.375808 1.169073 -1.686146 7 1 0 0.536733 3.043186 0.778610 8 1 0 -2.101273 3.130971 -0.185292 9 6 0 -1.486954 -0.182718 0.265123 10 6 0 1.609047 0.490539 -0.020735 11 8 0 -1.245699 -0.279301 1.446199 12 8 0 -1.786526 -1.289120 -0.510884 13 8 0 2.387539 0.798083 0.849579 14 8 0 1.663868 -0.729928 -0.660950 15 6 0 -1.692349 -2.594782 0.117236 16 1 0 -2.709291 -2.999445 0.105618 17 1 0 -1.018057 -3.165849 -0.528628 18 1 0 -1.301561 -2.525116 1.141172 19 6 0 2.667122 -1.674518 -0.200357 20 1 0 2.286372 -2.625310 -0.585848 21 1 0 3.623752 -1.404215 -0.656341 22 1 0 2.742848 -1.673505 0.895012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0892682 0.8905771 0.5749132 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 428.1922905032 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999494 -0.002564 0.000075 0.031689 Ang= -3.64 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) = -0.149921704031 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9962 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 0.001131687 -0.000000293 -0.000796741 2 6 0.001593869 0.000443814 0.001464996 3 6 -0.014844535 0.001071292 -0.006461505 4 6 0.012901972 0.001242843 0.007115316 5 1 -0.000445711 0.000137213 -0.000371994 6 1 0.001196925 -0.000647274 -0.001469928 7 1 -0.000999488 -0.000580537 0.000756622 8 1 -0.000716735 -0.000039913 -0.001373321 9 6 0.000539424 -0.002261188 0.001839686 10 6 0.000091324 0.000211572 0.000333955 11 8 -0.000300245 0.000408447 -0.000878744 12 8 0.000505657 -0.000308803 -0.000184216 13 8 -0.000178206 -0.000551876 -0.000439800 14 8 -0.000123202 -0.000127034 0.001182053 15 6 -0.000444529 0.000331351 0.000457769 16 1 0.000180823 -0.000057212 0.000226631 17 1 0.000105221 0.000140229 -0.000123769 18 1 -0.000303193 0.000168743 -0.000156217 19 6 0.000241361 0.000120226 -0.000393834 20 1 -0.000051476 -0.000794657 0.000320995 21 1 0.000459796 -0.000055762 0.000206102 22 1 -0.000540737 0.001148818 -0.001254055 ------------------------------------------------------------------- Cartesian Forces: Max 0.014844535 RMS 0.002793110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012971823 RMS 0.001869863 Search for a saddle point. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39052 -0.00159 0.00048 0.00190 0.00572 Eigenvalues --- 0.01190 0.01482 0.01773 0.02222 0.03165 Eigenvalues --- 0.03812 0.04729 0.05288 0.06011 0.06011 Eigenvalues --- 0.06037 0.06045 0.06262 0.08307 0.08894 Eigenvalues --- 0.09032 0.09455 0.10790 0.11166 0.11359 Eigenvalues --- 0.12043 0.13068 0.13374 0.14170 0.14305 Eigenvalues --- 0.14719 0.14864 0.14890 0.16759 0.17529 Eigenvalues --- 0.17941 0.21269 0.21501 0.24693 0.25654 Eigenvalues --- 0.25880 0.25890 0.26091 0.26286 0.26311 Eigenvalues --- 0.27674 0.27694 0.28307 0.29353 0.34199 Eigenvalues --- 0.35862 0.37434 0.38475 0.40740 0.50035 Eigenvalues --- 0.50152 0.57139 0.60845 0.92271 0.92777 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47245 0.45468 -0.27161 -0.24684 -0.24088 D9 A11 D4 A8 R7 1 -0.22421 -0.22028 -0.21838 -0.20865 0.16304 RFO step: Lambda0=6.609390226D-06 Lambda=-2.18996870D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13708632 RMS(Int)= 0.03442706 Iteration 2 RMS(Cart)= 0.06530884 RMS(Int)= 0.00475380 Iteration 3 RMS(Cart)= 0.00497161 RMS(Int)= 0.00022236 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00022188 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68559 0.00059 0.00000 0.01778 0.01778 2.70338 R2 2.07254 0.00058 0.00000 -0.00341 -0.00341 2.06913 R3 2.79293 0.00186 0.00000 0.01197 0.01197 2.80490 R4 2.69581 0.00013 0.00000 -0.00635 -0.00635 2.68946 R5 2.06492 0.00120 0.00000 0.00786 0.00786 2.07278 R6 2.80744 -0.00003 0.00000 -0.00674 -0.00674 2.80070 R7 2.64295 -0.01297 0.00000 -0.04304 -0.04304 2.59991 R8 2.03429 -0.00051 0.00000 0.00845 0.00845 2.04273 R9 2.03266 0.00010 0.00000 0.00055 0.00055 2.03320 R10 2.28530 -0.00098 0.00000 -0.00184 -0.00184 2.28346 R11 2.61579 -0.00031 0.00000 -0.00273 -0.00273 2.61306 R12 2.28186 -0.00039 0.00000 -0.00005 -0.00005 2.28181 R13 2.60647 -0.00026 0.00000 0.00451 0.00451 2.61097 R14 2.74379 -0.00020 0.00000 0.00081 0.00081 2.74460 R15 2.74558 -0.00062 0.00000 -0.00076 -0.00076 2.74482 R16 2.06842 -0.00017 0.00000 -0.00078 -0.00078 2.06763 R17 2.06830 0.00001 0.00000 -0.00027 -0.00027 2.06803 R18 2.07527 -0.00029 0.00000 0.00048 0.00048 2.07575 R19 2.06800 0.00043 0.00000 0.00036 0.00036 2.06837 R20 2.06675 0.00031 0.00000 0.00093 0.00093 2.06768 R21 2.07489 -0.00138 0.00000 -0.00533 -0.00533 2.06956 A1 2.08146 0.00063 0.00000 0.01888 0.01889 2.10036 A2 2.16247 -0.00149 0.00000 -0.02783 -0.02782 2.13465 A3 1.98013 0.00071 0.00000 0.00944 0.00946 1.98959 A4 2.14311 0.00099 0.00000 -0.00293 -0.00293 2.14018 A5 2.07317 -0.00039 0.00000 0.01117 0.01117 2.08435 A6 2.00090 -0.00085 0.00000 -0.00990 -0.00990 1.99099 A7 1.77326 0.00626 0.00000 0.05343 0.05313 1.82639 A8 2.21689 -0.00275 0.00000 -0.02728 -0.02759 2.18930 A9 2.29033 -0.00351 0.00000 -0.02935 -0.02965 2.26069 A10 1.82756 -0.00378 0.00000 -0.02620 -0.02665 1.80091 A11 2.20833 0.00090 0.00000 -0.01707 -0.01740 2.19093 A12 2.24336 0.00288 0.00000 0.03864 0.03804 2.28140 A13 2.29374 -0.00051 0.00000 -0.00541 -0.00545 2.28829 A14 1.86285 0.00062 0.00000 0.00203 0.00198 1.86484 A15 2.12569 -0.00014 0.00000 0.00264 0.00259 2.12828 A16 2.25788 0.00036 0.00000 0.00319 0.00317 2.26105 A17 1.89076 0.00064 0.00000 0.00570 0.00569 1.89645 A18 2.13446 -0.00100 0.00000 -0.00901 -0.00903 2.12543 A19 2.05128 -0.00074 0.00000 0.00126 0.00126 2.05254 A20 2.04382 -0.00201 0.00000 -0.01564 -0.01564 2.02818 A21 1.84170 0.00023 0.00000 -0.01667 -0.01667 1.82503 A22 1.82748 -0.00028 0.00000 0.01051 0.01049 1.83797 A23 1.94915 -0.00006 0.00000 0.00685 0.00682 1.95597 A24 1.95328 0.00015 0.00000 0.00267 0.00269 1.95597 A25 1.94332 -0.00024 0.00000 -0.00286 -0.00287 1.94045 A26 1.94343 0.00020 0.00000 -0.00032 -0.00038 1.94306 A27 1.78538 0.00149 0.00000 -0.00689 -0.00699 1.77839 A28 1.88718 0.00052 0.00000 0.03289 0.03292 1.92011 A29 1.94259 -0.00226 0.00000 -0.02681 -0.02680 1.91578 A30 1.95217 0.00014 0.00000 0.00347 0.00340 1.95557 A31 1.95651 0.00000 0.00000 0.00538 0.00523 1.96173 A32 1.93412 0.00015 0.00000 -0.00727 -0.00715 1.92696 D1 -2.34992 -0.00023 0.00000 0.00289 0.00224 -2.34768 D2 0.70275 -0.00008 0.00000 -0.04719 -0.04656 0.65619 D3 1.17852 0.00007 0.00000 -0.00118 -0.00181 1.17671 D4 -2.05199 0.00022 0.00000 -0.05127 -0.05061 -2.10260 D5 0.02753 0.00022 0.00000 0.00216 0.00215 0.02968 D6 3.12305 -0.00060 0.00000 -0.01649 -0.01647 3.10658 D7 -2.74710 0.00049 0.00000 -0.00417 -0.00419 -2.75130 D8 0.34842 -0.00034 0.00000 -0.02282 -0.02281 0.32560 D9 1.02053 0.00098 0.00000 0.01083 0.01087 1.03140 D10 -2.19317 0.00076 0.00000 -0.03232 -0.03236 -2.22553 D11 -2.52415 0.00005 0.00000 0.00391 0.00395 -2.52019 D12 0.54534 -0.00017 0.00000 -0.03924 -0.03928 0.50606 D13 -0.32054 0.00000 0.00000 0.03115 0.03114 -0.28940 D14 2.83474 0.00037 0.00000 0.04166 0.04168 2.87641 D15 2.44978 -0.00045 0.00000 0.02587 0.02586 2.47564 D16 -0.67812 -0.00007 0.00000 0.03638 0.03639 -0.64172 D17 0.34709 0.00098 0.00000 -0.00432 -0.00483 0.34226 D18 -2.70316 0.00098 0.00000 0.05113 0.05175 -2.65140 D19 -2.71795 0.00113 0.00000 0.04111 0.04048 -2.67747 D20 0.51500 0.00113 0.00000 0.09655 0.09706 0.61206 D21 3.09379 0.00118 0.00000 0.04200 0.04203 3.13582 D22 -0.08845 0.00044 0.00000 0.02528 0.02525 -0.06320 D23 -3.10295 -0.00055 0.00000 -0.02259 -0.02256 -3.12550 D24 0.05117 -0.00022 0.00000 -0.01308 -0.01311 0.03806 D25 2.03017 -0.00006 0.00000 0.23455 0.23457 2.26473 D26 -2.18911 0.00008 0.00000 0.23490 0.23484 -1.95427 D27 -0.08384 0.00012 0.00000 0.24470 0.24474 0.16090 D28 2.80668 -0.00041 0.00000 0.34220 0.34227 -3.13423 D29 -1.41395 0.00070 0.00000 0.35667 0.35682 -1.05713 D30 0.71429 -0.00020 0.00000 0.35259 0.35236 1.06665 Item Value Threshold Converged? Maximum Force 0.012972 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.758148 0.001800 NO RMS Displacement 0.187858 0.001200 NO Predicted change in Energy=-1.662843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114354 1.645285 -0.483794 2 6 0 0.890796 0.991944 -0.647436 3 6 0 0.930096 2.194473 0.112744 4 6 0 -0.316559 2.752139 -0.053778 5 1 0 -1.803660 1.754998 -1.327422 6 1 0 0.687824 0.980098 -1.725295 7 1 0 1.739667 2.500346 0.760452 8 1 0 -0.635101 3.779480 -0.027028 9 6 0 -1.427758 0.499924 0.406737 10 6 0 1.613630 -0.204586 -0.155148 11 8 0 -1.138810 0.288602 1.560849 12 8 0 -2.246626 -0.352899 -0.310346 13 8 0 2.479545 -0.289317 0.682124 14 8 0 1.161251 -1.310699 -0.848595 15 6 0 -2.692294 -1.568857 0.347094 16 1 0 -3.775966 -1.581715 0.196627 17 1 0 -2.193548 -2.384594 -0.185294 18 1 0 -2.439950 -1.576289 1.416130 19 6 0 1.751218 -2.585305 -0.478371 20 1 0 1.243557 -3.275260 -1.159724 21 1 0 2.831858 -2.561193 -0.648207 22 1 0 1.534649 -2.802216 0.573023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115244 0.000000 3 C 2.199372 1.423199 0.000000 4 C 1.430565 2.215496 1.375816 0.000000 5 H 1.094937 2.881792 3.120999 2.197255 0.000000 6 H 2.287278 1.096866 2.216255 2.634935 2.639369 7 H 3.228733 2.231146 1.080967 2.225856 4.179705 8 H 2.234526 3.237842 2.231954 1.075924 2.674898 9 C 1.484291 2.594042 2.918459 2.553293 2.173435 10 C 3.312390 1.482066 2.508878 3.532439 4.109996 11 O 2.453926 3.080668 3.163815 3.058126 3.306729 12 O 2.303229 3.430109 4.093858 3.665003 2.381994 13 O 4.244780 2.435875 2.982315 4.196452 5.153965 14 O 3.748239 2.327182 3.641955 4.395715 4.291675 15 C 3.675728 4.515011 5.228698 4.947305 3.826446 16 H 4.238005 5.395816 6.034373 5.550900 4.164898 17 H 4.182545 4.596495 5.551021 5.470504 4.311924 18 H 3.968055 4.684869 5.222516 5.040308 4.362272 19 C 5.109738 3.683154 4.885687 5.739712 5.674177 20 H 5.498034 4.312297 5.624537 6.323497 5.883634 21 H 5.770101 4.048765 5.178041 6.204625 6.370154 22 H 5.283402 4.037290 5.054131 5.888183 5.960218 6 7 8 9 10 6 H 0.000000 7 H 3.097816 0.000000 8 H 3.531399 2.809952 0.000000 9 C 3.041679 3.762895 3.401756 0.000000 10 C 2.173926 2.858473 4.576678 3.172080 0.000000 11 O 3.822761 3.717268 3.867985 1.208355 3.280824 12 O 3.519938 5.017784 4.444529 1.382773 3.866221 13 O 3.258427 2.887175 5.172913 3.995717 1.207482 14 O 2.498096 4.177040 5.460016 3.399585 1.381667 15 C 4.713509 6.030884 5.742536 2.425380 4.544719 16 H 5.493823 6.885008 6.217513 3.145068 5.573866 17 H 4.689890 6.342496 6.360001 3.042594 4.387249 18 H 5.117288 5.875208 5.833048 2.520728 4.558728 19 C 3.923994 5.234374 6.812394 4.517515 2.406497 20 H 4.328600 6.106622 7.387943 4.882800 3.251948 21 H 4.277586 5.366226 7.253261 5.350483 2.698292 22 H 4.506137 5.309833 6.956047 4.439328 2.698917 11 12 13 14 15 11 O 0.000000 12 O 2.267190 0.000000 13 O 3.768109 4.829672 0.000000 14 O 3.695060 3.580603 2.263674 0.000000 15 C 2.708628 1.452377 5.338295 4.043035 0.000000 16 H 3.509100 2.026300 6.406046 5.053914 1.094144 17 H 3.362657 2.036231 5.194266 3.584396 1.094354 18 H 2.278536 2.124800 5.137752 4.262413 1.098440 19 C 4.557414 4.581990 2.673718 1.452497 4.632425 20 H 5.077233 4.630660 3.719667 1.990747 4.546783 21 H 5.363530 5.548127 2.656185 2.096382 5.700141 22 H 4.204323 4.591027 2.686892 2.094050 4.408998 16 17 18 19 20 16 H 0.000000 17 H 1.815082 0.000000 18 H 1.808910 1.810699 0.000000 19 C 5.657966 3.960728 4.708836 0.000000 20 H 5.468399 3.681914 4.805179 1.094532 0.000000 21 H 6.733235 5.049771 5.746606 1.094170 1.815005 22 H 5.462044 3.827389 4.243956 1.095163 1.819593 21 22 21 H 0.000000 22 H 1.797844 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 -1.621203 0.963043 -0.651373 2 6 0 0.471564 1.266179 -0.599468 3 6 0 -0.101036 2.354353 0.117124 4 6 0 -1.441777 2.304357 -0.187476 5 1 0 -2.198665 0.764718 -1.560269 6 1 0 0.405139 1.176393 -1.690633 7 1 0 0.420187 2.980491 0.827594 8 1 0 -2.181766 3.084333 -0.228286 9 6 0 -1.485675 -0.211495 0.245963 10 6 0 1.594042 0.508275 0.002318 11 8 0 -1.251865 -0.284529 1.429230 12 8 0 -1.766847 -1.331509 -0.514678 13 8 0 2.318604 0.807221 0.920824 14 8 0 1.749006 -0.676908 -0.690741 15 6 0 -1.694464 -2.625578 0.140719 16 1 0 -2.639803 -3.115191 -0.111795 17 1 0 -0.835859 -3.131063 -0.311932 18 1 0 -1.574616 -2.531142 1.228510 19 6 0 2.799839 -1.562414 -0.220232 20 1 0 2.720681 -2.399015 -0.921540 21 1 0 3.769999 -1.060884 -0.287048 22 1 0 2.595780 -1.863155 0.812868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1009725 0.8671137 0.5716681 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 427.6423451149 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.002439 0.006729 -0.013212 Ang= -1.72 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) = -0.150211681479 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9962 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 0.001647612 -0.000651976 0.002368369 2 6 -0.003429670 0.001867511 -0.003045881 3 6 0.011655295 -0.001483131 0.005240466 4 6 -0.010332361 -0.000777689 -0.006545324 5 1 0.000165168 0.000269614 0.000197964 6 1 -0.000176209 0.000161890 0.000860681 7 1 0.000541285 0.000011546 -0.000334793 8 1 0.000274345 -0.000176959 0.001195331 9 6 -0.001409893 0.001427088 -0.001017062 10 6 0.000478872 -0.000649311 0.000834679 11 8 0.000019944 -0.000408447 0.000419427 12 8 -0.000216484 0.000070508 0.000259418 13 8 0.000349127 0.000043470 -0.000028386 14 8 0.000691027 0.001011384 0.000860873 15 6 0.000348210 -0.000028427 0.000062008 16 1 -0.000087359 0.000066377 -0.000228906 17 1 -0.000074115 -0.000481986 0.000270710 18 1 0.000323501 0.000618636 -0.000668570 19 6 -0.000683236 -0.000675777 -0.000526515 20 1 0.000148801 -0.001051526 0.000235405 21 1 0.000092801 0.000585713 -0.000203888 22 1 -0.000326660 0.000251492 -0.000206006 ------------------------------------------------------------------- Cartesian Forces: Max 0.011655295 RMS 0.002353354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008880980 RMS 0.001432032 Search for a saddle point. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.39044 -0.00103 0.00048 0.00191 0.00578 Eigenvalues --- 0.01216 0.01482 0.01784 0.02225 0.03169 Eigenvalues --- 0.03815 0.04730 0.05297 0.06008 0.06013 Eigenvalues --- 0.06037 0.06044 0.06270 0.08329 0.08885 Eigenvalues --- 0.09017 0.09452 0.10837 0.11166 0.11354 Eigenvalues --- 0.12045 0.13072 0.13376 0.14174 0.14296 Eigenvalues --- 0.14726 0.14854 0.14876 0.16790 0.17534 Eigenvalues --- 0.18132 0.21270 0.21501 0.24705 0.25657 Eigenvalues --- 0.25878 0.25889 0.26093 0.26286 0.26310 Eigenvalues --- 0.27673 0.27693 0.28338 0.29360 0.34210 Eigenvalues --- 0.35862 0.37433 0.38502 0.41038 0.50044 Eigenvalues --- 0.50151 0.57142 0.60859 0.92271 0.92778 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47389 0.45516 -0.26990 -0.24561 -0.23919 D9 D4 A11 A8 R7 1 -0.22403 -0.22018 -0.21941 -0.20738 0.16365 RFO step: Lambda0=5.803428169D-06 Lambda=-1.39504790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10325443 RMS(Int)= 0.03069175 Iteration 2 RMS(Cart)= 0.05734812 RMS(Int)= 0.00318146 Iteration 3 RMS(Cart)= 0.00329099 RMS(Int)= 0.00009216 Iteration 4 RMS(Cart)= 0.00000781 RMS(Int)= 0.00009199 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70338 -0.00158 0.00000 -0.01894 -0.01894 2.68444 R2 2.06913 -0.00023 0.00000 0.00503 0.00503 2.07416 R3 2.80490 -0.00129 0.00000 -0.00889 -0.00889 2.79601 R4 2.68946 -0.00058 0.00000 -0.00176 -0.00176 2.68769 R5 2.07278 -0.00081 0.00000 -0.00677 -0.00677 2.06601 R6 2.80070 0.00108 0.00000 0.00960 0.00960 2.81030 R7 2.59991 0.00888 0.00000 0.03938 0.03938 2.63930 R8 2.04273 0.00021 0.00000 -0.00552 -0.00552 2.03721 R9 2.03320 -0.00022 0.00000 -0.00076 -0.00076 2.03244 R10 2.28346 0.00048 0.00000 0.00141 0.00141 2.28487 R11 2.61306 -0.00017 0.00000 0.00152 0.00152 2.61458 R12 2.28181 0.00023 0.00000 -0.00039 -0.00039 2.28142 R13 2.61097 -0.00015 0.00000 -0.00259 -0.00259 2.60838 R14 2.74460 -0.00056 0.00000 -0.00023 -0.00023 2.74437 R15 2.74482 0.00029 0.00000 -0.00021 -0.00021 2.74462 R16 2.06763 0.00012 0.00000 0.00047 0.00047 2.06810 R17 2.06803 0.00019 0.00000 -0.00007 -0.00007 2.06796 R18 2.07575 -0.00058 0.00000 -0.00121 -0.00121 2.07455 R19 2.06837 0.00045 0.00000 0.00137 0.00137 2.06973 R20 2.06768 0.00014 0.00000 0.00210 0.00210 2.06978 R21 2.06956 -0.00018 0.00000 -0.00281 -0.00281 2.06674 A1 2.10036 -0.00106 0.00000 -0.01593 -0.01593 2.08443 A2 2.13465 0.00182 0.00000 0.02260 0.02260 2.15725 A3 1.98959 -0.00085 0.00000 -0.01065 -0.01065 1.97894 A4 2.14018 0.00025 0.00000 0.01730 0.01728 2.15746 A5 2.08435 -0.00078 0.00000 -0.01394 -0.01397 2.07038 A6 1.99099 0.00056 0.00000 0.00201 0.00197 1.99297 A7 1.82639 -0.00615 0.00000 -0.03435 -0.03435 1.79204 A8 2.18930 0.00270 0.00000 0.02292 0.02292 2.21222 A9 2.26069 0.00349 0.00000 0.01140 0.01140 2.27209 A10 1.80091 0.00168 0.00000 0.01859 0.01845 1.81936 A11 2.19093 -0.00023 0.00000 0.01279 0.01269 2.20362 A12 2.28140 -0.00142 0.00000 -0.02718 -0.02738 2.25402 A13 2.28829 0.00042 0.00000 0.00432 0.00430 2.29259 A14 1.86484 -0.00009 0.00000 0.00025 0.00023 1.86507 A15 2.12828 -0.00032 0.00000 -0.00395 -0.00397 2.12431 A16 2.26105 0.00025 0.00000 0.00123 0.00123 2.26228 A17 1.89645 -0.00055 0.00000 -0.00416 -0.00417 1.89229 A18 2.12543 0.00030 0.00000 0.00301 0.00301 2.12844 A19 2.05254 -0.00129 0.00000 -0.00563 -0.00563 2.04691 A20 2.02818 0.00076 0.00000 0.00161 0.00161 2.02979 A21 1.82503 -0.00012 0.00000 -0.01984 -0.01984 1.80519 A22 1.83797 0.00104 0.00000 0.02474 0.02478 1.86275 A23 1.95597 -0.00136 0.00000 -0.00760 -0.00763 1.94834 A24 1.95597 -0.00005 0.00000 -0.00188 -0.00179 1.95418 A25 1.94045 0.00048 0.00000 0.00958 0.00951 1.94996 A26 1.94306 -0.00001 0.00000 -0.00533 -0.00532 1.93774 A27 1.77839 0.00181 0.00000 0.00285 0.00279 1.78118 A28 1.92011 -0.00107 0.00000 0.01837 0.01836 1.93847 A29 1.91578 -0.00070 0.00000 -0.02361 -0.02361 1.89218 A30 1.95557 -0.00003 0.00000 0.00182 0.00174 1.95730 A31 1.96173 -0.00040 0.00000 -0.00039 -0.00045 1.96129 A32 1.92696 0.00040 0.00000 0.00089 0.00094 1.92791 D1 -2.34768 0.00035 0.00000 -0.00550 -0.00576 -2.35344 D2 0.65619 0.00053 0.00000 0.02097 0.02125 0.67745 D3 1.17671 0.00084 0.00000 0.00941 0.00913 1.18584 D4 -2.10260 0.00102 0.00000 0.03588 0.03615 -2.06646 D5 0.02968 -0.00029 0.00000 0.01084 0.01082 0.04050 D6 3.10658 0.00004 0.00000 0.02187 0.02187 3.12846 D7 -2.75130 0.00026 0.00000 0.02653 0.02653 -2.72477 D8 0.32560 0.00059 0.00000 0.03756 0.03758 0.36319 D9 1.03140 -0.00050 0.00000 -0.02154 -0.02156 1.00984 D10 -2.22553 -0.00008 0.00000 -0.02165 -0.02169 -2.24722 D11 -2.52019 -0.00029 0.00000 -0.00579 -0.00575 -2.52594 D12 0.50606 0.00013 0.00000 -0.00589 -0.00588 0.50018 D13 -0.28940 -0.00026 0.00000 -0.05411 -0.05408 -0.34349 D14 2.87641 -0.00030 0.00000 -0.05770 -0.05767 2.81875 D15 2.47564 -0.00011 0.00000 -0.03575 -0.03578 2.43986 D16 -0.64172 -0.00014 0.00000 -0.03934 -0.03936 -0.68109 D17 0.34226 0.00033 0.00000 0.01150 0.01126 0.35352 D18 -2.65140 -0.00003 0.00000 -0.02181 -0.02155 -2.67295 D19 -2.67747 0.00000 0.00000 0.01077 0.01051 -2.66695 D20 0.61206 -0.00035 0.00000 -0.02254 -0.02230 0.58976 D21 3.13582 -0.00017 0.00000 -0.01906 -0.01904 3.11679 D22 -0.06320 0.00015 0.00000 -0.00891 -0.00893 -0.07213 D23 -3.12550 0.00015 0.00000 0.02044 0.02044 -3.10506 D24 0.03806 0.00012 0.00000 0.01721 0.01720 0.05527 D25 2.26473 -0.00014 0.00000 0.26798 0.26812 2.53285 D26 -1.95427 0.00021 0.00000 0.26787 0.26781 -1.68647 D27 0.16090 0.00010 0.00000 0.27291 0.27284 0.43374 D28 -3.13423 -0.00007 0.00000 0.32707 0.32704 -2.80719 D29 -1.05713 0.00039 0.00000 0.33882 0.33893 -0.71820 D30 1.06665 -0.00026 0.00000 0.33647 0.33638 1.40304 Item Value Threshold Converged? Maximum Force 0.008881 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.553545 0.001800 NO RMS Displacement 0.149567 0.001200 NO Predicted change in Energy=-1.050708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111058 1.643154 -0.445868 2 6 0 0.892652 1.009041 -0.682063 3 6 0 0.973921 2.201530 0.088785 4 6 0 -0.305388 2.744309 -0.050520 5 1 0 -1.827229 1.766737 -1.268394 6 1 0 0.629612 0.990977 -1.743077 7 1 0 1.797361 2.512328 0.711306 8 1 0 -0.616778 3.772173 0.006721 9 6 0 -1.423300 0.498097 0.437606 10 6 0 1.638838 -0.191019 -0.218744 11 8 0 -1.131478 0.275031 1.589564 12 8 0 -2.238052 -0.355568 -0.284695 13 8 0 2.571154 -0.270818 0.544102 14 8 0 1.106085 -1.302577 -0.839895 15 6 0 -2.658419 -1.583865 0.366172 16 1 0 -3.672011 -1.739946 -0.015875 17 1 0 -1.970620 -2.367591 0.034152 18 1 0 -2.646756 -1.486925 1.459624 19 6 0 1.682351 -2.583785 -0.471310 20 1 0 1.374915 -3.221719 -1.306839 21 1 0 2.771939 -2.514792 -0.383689 22 1 0 1.241726 -2.900414 0.478277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114885 0.000000 3 C 2.223685 1.422267 0.000000 4 C 1.420544 2.201205 1.396655 0.000000 5 H 1.097599 2.883685 3.142836 2.180565 0.000000 6 H 2.266720 1.093283 2.222545 2.610201 2.619770 7 H 3.248601 2.240502 1.078044 2.248498 4.196756 8 H 2.232011 3.222996 2.236957 1.075521 2.666999 9 C 1.479586 2.622662 2.961423 2.556063 2.164033 10 C 3.313261 1.487145 2.502195 3.524835 4.116818 11 O 2.452582 3.129882 3.224351 3.077277 3.298057 12 O 2.300213 3.438222 4.122501 3.660501 2.374998 13 O 4.266381 2.441083 2.978417 4.209401 5.175185 14 O 3.707871 2.326809 3.627489 4.358056 4.267157 15 C 3.669793 4.520184 5.253575 4.944034 3.819583 16 H 4.264825 5.369998 6.093510 5.607485 4.155580 17 H 4.129811 4.484744 5.436007 5.376959 4.337033 18 H 3.973243 4.831571 5.347261 5.066150 4.324352 19 C 5.066635 3.684622 4.869786 5.702346 5.646196 20 H 5.530671 4.303749 5.614285 6.324180 5.927892 21 H 5.689467 4.004765 5.069496 6.102383 6.345591 22 H 5.199388 4.092930 5.123793 5.876740 5.852490 6 7 8 9 10 6 H 0.000000 7 H 3.114826 0.000000 8 H 3.514304 2.812777 0.000000 9 C 3.035252 3.808502 3.399369 0.000000 10 C 2.176980 2.863251 4.565691 3.206613 0.000000 11 O 3.836733 3.788790 3.873024 1.209102 3.340933 12 O 3.487630 5.049891 4.444289 1.383577 3.880942 13 O 3.254674 2.893547 5.176627 4.069181 1.207276 14 O 2.510609 4.175833 5.425689 3.357413 1.380296 15 C 4.678663 6.062333 5.743226 2.421815 4.555059 16 H 5.380068 6.965963 6.302255 3.204869 5.535833 17 H 4.604317 6.202404 6.287316 2.945251 4.222512 18 H 5.208827 6.025294 5.821499 2.545914 4.781486 19 C 3.937585 5.232798 6.775892 4.468690 2.406452 20 H 4.300302 6.093494 7.389642 4.970929 3.230906 21 H 4.327576 5.236482 7.152744 5.229919 2.590568 22 H 4.522391 5.446173 6.942609 4.319015 2.825661 11 12 13 14 15 11 O 0.000000 12 O 2.266056 0.000000 13 O 3.885926 4.880835 0.000000 14 O 3.660301 3.519705 2.264156 0.000000 15 C 2.698839 1.452256 5.394829 3.962979 0.000000 16 H 3.618269 2.011219 6.438091 4.868316 1.094390 17 H 3.179138 2.054610 5.028341 3.371101 1.094318 18 H 2.327539 2.118880 5.435409 4.405177 1.097803 19 C 4.509730 4.513240 2.677844 1.452388 4.532494 20 H 5.186369 4.723678 3.683041 1.993343 4.663616 21 H 5.187823 5.456378 2.436500 2.110132 5.560369 22 H 4.117099 4.378039 2.947285 2.075827 4.117887 16 17 18 19 20 16 H 0.000000 17 H 1.814159 0.000000 18 H 1.814460 1.806849 0.000000 19 C 5.439548 3.694107 4.865468 0.000000 20 H 5.416060 3.704105 5.180412 1.095256 0.000000 21 H 6.500782 4.763205 5.815201 1.095280 1.817589 22 H 5.073034 3.286382 4.252209 1.093673 1.818686 21 22 21 H 0.000000 22 H 1.798122 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 -1.575073 1.032420 -0.622512 2 6 0 0.527171 1.262831 -0.607677 3 6 0 0.031200 2.375444 0.126452 4 6 0 -1.332265 2.358846 -0.175763 5 1 0 -2.178281 0.869189 -1.524852 6 1 0 0.420462 1.156055 -1.690488 7 1 0 0.580885 2.982374 0.827640 8 1 0 -2.034691 3.173193 -0.189251 9 6 0 -1.502693 -0.154351 0.258119 10 6 0 1.632349 0.458349 -0.022023 11 8 0 -1.283690 -0.257996 1.442696 12 8 0 -1.814672 -1.253103 -0.522713 13 8 0 2.421292 0.749609 0.844148 14 8 0 1.668160 -0.764305 -0.661595 15 6 0 -1.779663 -2.556162 0.117489 16 1 0 -2.592501 -3.101672 -0.371800 17 1 0 -0.801111 -2.991376 -0.107358 18 1 0 -1.936751 -2.478954 1.201248 19 6 0 2.662772 -1.710099 -0.186567 20 1 0 2.738196 -2.405372 -1.029475 21 1 0 3.614275 -1.209309 0.021975 22 1 0 2.277996 -2.191442 0.716969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0960543 0.8757099 0.5705273 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 427.6778164227 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.001008 -0.000047 0.022224 Ang= -2.55 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) = -0.150487089356 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9962 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 -0.002237542 0.001633193 -0.000099562 2 6 0.003447944 -0.000416919 0.002382427 3 6 -0.009732885 -0.000204373 -0.001878618 4 6 0.008086767 -0.000923811 0.001789550 5 1 -0.000206856 0.000156774 0.000254726 6 1 -0.000063882 0.000243246 -0.000394940 7 1 -0.000079680 -0.000243401 -0.000294968 8 1 -0.000182777 0.000070208 -0.000815310 9 6 0.001944552 -0.002081538 0.000212396 10 6 -0.001264694 0.001155902 -0.000549432 11 8 -0.000217053 0.000591459 -0.000599895 12 8 -0.000630044 0.000111202 0.000335920 13 8 0.000527208 0.000398303 0.000093942 14 8 0.001039818 0.000869530 0.000927173 15 6 0.000240089 0.000092416 0.000097522 16 1 -0.000143772 -0.000118742 0.000028681 17 1 0.000089806 -0.000138762 0.000103905 18 1 0.000119304 0.000505820 -0.000622113 19 6 -0.001045977 -0.001101709 -0.001313475 20 1 0.000466444 -0.001090023 0.000480867 21 1 0.000200953 0.000489312 -0.000326936 22 1 -0.000357722 0.000001912 0.000188141 ------------------------------------------------------------------- Cartesian Forces: Max 0.009732885 RMS 0.001814192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006393848 RMS 0.001158534 Search for a saddle point. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.39018 -0.00017 0.00048 0.00188 0.00579 Eigenvalues --- 0.01217 0.01482 0.01789 0.02226 0.03178 Eigenvalues --- 0.03819 0.04730 0.05301 0.06007 0.06012 Eigenvalues --- 0.06036 0.06043 0.06269 0.08394 0.08890 Eigenvalues --- 0.09022 0.09457 0.10844 0.11162 0.11348 Eigenvalues --- 0.12046 0.13076 0.13376 0.14167 0.14288 Eigenvalues --- 0.14728 0.14844 0.14870 0.16790 0.17535 Eigenvalues --- 0.18205 0.21273 0.21502 0.24708 0.25658 Eigenvalues --- 0.25877 0.25889 0.26093 0.26285 0.26308 Eigenvalues --- 0.27672 0.27693 0.28351 0.29357 0.34213 Eigenvalues --- 0.35863 0.37437 0.38512 0.41189 0.50044 Eigenvalues --- 0.50159 0.57143 0.60881 0.92273 0.92778 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47359 0.45419 -0.27087 -0.24718 -0.23894 D9 A11 D4 A8 R7 1 -0.22498 -0.21948 -0.21791 -0.20673 0.16481 RFO step: Lambda0=4.590246183D-05 Lambda=-4.76697679D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10633585 RMS(Int)= 0.03132261 Iteration 2 RMS(Cart)= 0.05889583 RMS(Int)= 0.00304395 Iteration 3 RMS(Cart)= 0.00318102 RMS(Int)= 0.00005628 Iteration 4 RMS(Cart)= 0.00000665 RMS(Int)= 0.00005609 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68444 0.00009 0.00000 0.00784 0.00784 2.69228 R2 2.07416 -0.00004 0.00000 -0.00323 -0.00323 2.07094 R3 2.79601 0.00024 0.00000 0.00317 0.00317 2.79918 R4 2.68769 -0.00144 0.00000 -0.00374 -0.00374 2.68395 R5 2.06601 0.00039 0.00000 0.00446 0.00446 2.07047 R6 2.81030 -0.00096 0.00000 -0.00523 -0.00523 2.80506 R7 2.63930 -0.00639 0.00000 -0.02566 -0.02566 2.61364 R8 2.03721 -0.00030 0.00000 0.00212 0.00212 2.03933 R9 2.03244 0.00008 0.00000 -0.00070 -0.00070 2.03174 R10 2.28487 -0.00073 0.00000 -0.00132 -0.00132 2.28355 R11 2.61458 -0.00006 0.00000 -0.00051 -0.00051 2.61407 R12 2.28142 0.00044 0.00000 0.00114 0.00114 2.28256 R13 2.60838 0.00057 0.00000 -0.00035 -0.00035 2.60803 R14 2.74437 -0.00055 0.00000 -0.00010 -0.00010 2.74427 R15 2.74462 0.00096 0.00000 0.00013 0.00013 2.74475 R16 2.06810 0.00014 0.00000 0.00049 0.00049 2.06859 R17 2.06796 0.00012 0.00000 0.00027 0.00027 2.06823 R18 2.07455 -0.00057 0.00000 -0.00268 -0.00268 2.07186 R19 2.06973 0.00014 0.00000 -0.00099 -0.00099 2.06875 R20 2.06978 0.00020 0.00000 0.00408 0.00408 2.07386 R21 2.06674 0.00031 0.00000 0.00051 0.00051 2.06726 A1 2.08443 0.00020 0.00000 0.00584 0.00585 2.09027 A2 2.15725 -0.00070 0.00000 -0.01458 -0.01458 2.14267 A3 1.97894 0.00066 0.00000 0.00824 0.00824 1.98718 A4 2.15746 -0.00024 0.00000 -0.01566 -0.01575 2.14172 A5 2.07038 0.00008 0.00000 0.00831 0.00819 2.07857 A6 1.99297 0.00008 0.00000 -0.00218 -0.00232 1.99065 A7 1.79204 0.00518 0.00000 0.01358 0.01355 1.80559 A8 2.21222 -0.00283 0.00000 -0.01770 -0.01772 2.19450 A9 2.27209 -0.00230 0.00000 0.00251 0.00247 2.27456 A10 1.81936 0.00082 0.00000 -0.01485 -0.01489 1.80447 A11 2.20362 -0.00083 0.00000 -0.00468 -0.00471 2.19891 A12 2.25402 0.00006 0.00000 0.01792 0.01787 2.27189 A13 2.29259 -0.00069 0.00000 -0.00766 -0.00769 2.28490 A14 1.86507 0.00050 0.00000 0.00533 0.00530 1.87038 A15 2.12431 0.00017 0.00000 0.00171 0.00168 2.12599 A16 2.26228 -0.00054 0.00000 -0.00541 -0.00544 2.25684 A17 1.89229 0.00016 0.00000 0.00323 0.00321 1.89549 A18 2.12844 0.00037 0.00000 0.00193 0.00190 2.13034 A19 2.04691 -0.00115 0.00000 -0.01067 -0.01067 2.03624 A20 2.02979 0.00193 0.00000 0.01255 0.01255 2.04234 A21 1.80519 0.00035 0.00000 -0.01783 -0.01784 1.78735 A22 1.86275 0.00033 0.00000 0.02173 0.02176 1.88451 A23 1.94834 -0.00105 0.00000 -0.00833 -0.00835 1.93999 A24 1.95418 0.00006 0.00000 0.00047 0.00053 1.95470 A25 1.94996 0.00013 0.00000 0.00641 0.00633 1.95629 A26 1.93774 0.00016 0.00000 -0.00279 -0.00278 1.93496 A27 1.78118 0.00221 0.00000 0.02266 0.02262 1.80380 A28 1.93847 -0.00112 0.00000 0.00887 0.00881 1.94728 A29 1.89218 -0.00044 0.00000 -0.02751 -0.02747 1.86470 A30 1.95730 -0.00039 0.00000 -0.00354 -0.00368 1.95363 A31 1.96129 -0.00052 0.00000 -0.00664 -0.00656 1.95473 A32 1.92791 0.00033 0.00000 0.00622 0.00622 1.93413 D1 -2.35344 -0.00101 0.00000 0.00107 0.00099 -2.35245 D2 0.67745 -0.00049 0.00000 -0.01218 -0.01210 0.66534 D3 1.18584 -0.00167 0.00000 0.00058 0.00050 1.18634 D4 -2.06646 -0.00115 0.00000 -0.01267 -0.01259 -2.07905 D5 0.04050 0.00044 0.00000 -0.01074 -0.01075 0.02975 D6 3.12846 -0.00006 0.00000 -0.02426 -0.02424 3.10421 D7 -2.72477 -0.00012 0.00000 -0.01109 -0.01110 -2.73587 D8 0.36319 -0.00062 0.00000 -0.02461 -0.02459 0.33860 D9 1.00984 -0.00036 0.00000 0.03122 0.03111 1.04096 D10 -2.24722 0.00008 0.00000 0.01831 0.01830 -2.22892 D11 -2.52594 -0.00055 0.00000 0.00212 0.00213 -2.52381 D12 0.50018 -0.00011 0.00000 -0.01080 -0.01068 0.48950 D13 -0.34349 -0.00008 0.00000 -0.02292 -0.02286 -0.36635 D14 2.81875 0.00009 0.00000 -0.00909 -0.00905 2.80969 D15 2.43986 -0.00032 0.00000 -0.05265 -0.05268 2.38718 D16 -0.68109 -0.00015 0.00000 -0.03881 -0.03887 -0.71996 D17 0.35352 0.00047 0.00000 -0.00269 -0.00281 0.35071 D18 -2.67295 0.00001 0.00000 0.01317 0.01320 -2.65975 D19 -2.66695 0.00002 0.00000 0.01272 0.01270 -2.65425 D20 0.58976 -0.00043 0.00000 0.02859 0.02871 0.61847 D21 3.11679 0.00029 0.00000 0.00282 0.00285 3.11964 D22 -0.07213 -0.00018 0.00000 -0.00947 -0.00951 -0.08164 D23 -3.10506 -0.00003 0.00000 -0.00189 -0.00191 -3.10698 D24 0.05527 0.00015 0.00000 0.01077 0.01080 0.06606 D25 2.53285 -0.00008 0.00000 0.31695 0.31707 2.84992 D26 -1.68647 0.00029 0.00000 0.31851 0.31846 -1.36801 D27 0.43374 0.00009 0.00000 0.32423 0.32415 0.75789 D28 -2.80719 -0.00008 0.00000 0.28197 0.28178 -2.52541 D29 -0.71820 0.00018 0.00000 0.29477 0.29489 -0.42331 D30 1.40304 -0.00040 0.00000 0.28999 0.29006 1.69310 Item Value Threshold Converged? Maximum Force 0.006394 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.640846 0.001800 NO RMS Displacement 0.160023 0.001200 NO Predicted change in Energy=-3.359337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103996 1.643622 -0.447662 2 6 0 0.882620 1.010647 -0.695150 3 6 0 0.962352 2.198966 0.078640 4 6 0 -0.300411 2.749285 -0.045780 5 1 0 -1.823478 1.762850 -1.265652 6 1 0 0.644609 1.015345 -1.764619 7 1 0 1.791340 2.488015 0.706204 8 1 0 -0.618262 3.774991 0.007545 9 6 0 -1.396539 0.498642 0.445408 10 6 0 1.623296 -0.194552 -0.245408 11 8 0 -1.078774 0.287971 1.592089 12 8 0 -2.235500 -0.355551 -0.247436 13 8 0 2.570029 -0.276906 0.500165 14 8 0 1.080804 -1.301672 -0.865640 15 6 0 -2.633285 -1.574038 0.435175 16 1 0 -3.496196 -1.902167 -0.153018 17 1 0 -1.801584 -2.282755 0.373273 18 1 0 -2.898647 -1.373660 1.479917 19 6 0 1.644678 -2.594580 -0.519128 20 1 0 1.595856 -3.152018 -1.460044 21 1 0 2.674394 -2.500228 -0.151492 22 1 0 0.996158 -3.027850 0.247955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099655 0.000000 3 C 2.203451 1.420286 0.000000 4 C 1.424693 2.200933 1.383077 0.000000 5 H 1.095892 2.866052 3.123807 2.186522 0.000000 6 H 2.277439 1.095643 2.213487 2.618019 2.626631 7 H 3.229144 2.229839 1.079169 2.238115 4.181027 8 H 2.232909 3.223046 2.233215 1.075148 2.668761 9 C 1.481261 2.599536 2.930868 2.551109 2.169845 10 C 3.295134 1.484376 2.504153 3.522311 4.092991 11 O 2.449288 3.098514 3.179407 3.057210 3.300991 12 O 2.305880 3.433601 4.105867 3.664047 2.386242 13 O 4.252677 2.435964 2.981988 4.206580 5.155737 14 O 3.690909 2.327050 3.627694 4.357773 4.241010 15 C 3.670349 4.507751 5.224106 4.936066 3.831896 16 H 4.287430 5.287005 6.062311 5.644515 4.179508 17 H 4.071486 4.380979 5.273706 5.267880 4.365029 18 H 4.005038 4.971300 5.443763 5.106590 4.304862 19 C 5.051997 3.689089 4.878625 5.706516 5.618951 20 H 5.595737 4.292033 5.603740 6.357779 5.990456 21 H 5.615642 3.978978 5.006643 6.034735 6.296511 22 H 5.168867 4.148711 5.229668 5.928125 5.761265 6 7 8 9 10 6 H 0.000000 7 H 3.096565 0.000000 8 H 3.514407 2.819683 0.000000 9 C 3.052456 3.766721 3.395865 0.000000 10 C 2.174782 2.851310 4.565724 3.174452 0.000000 11 O 3.842735 3.723243 3.857740 1.208402 3.303090 12 O 3.532170 5.021029 4.443180 1.383305 3.862153 13 O 3.241358 2.879861 5.179357 4.042046 1.207877 14 O 2.523291 4.163806 5.424185 3.331247 1.380109 15 C 4.721079 6.012573 5.731953 2.413638 4.525998 16 H 5.315581 6.926037 6.366977 3.245082 5.397562 17 H 4.629461 5.981654 6.183065 2.811660 4.058714 18 H 5.365541 6.124307 5.820364 2.613820 4.981467 19 C 3.947524 5.230269 6.780097 4.443799 2.415681 20 H 4.285387 6.044900 7.418866 5.090431 3.197296 21 H 4.368233 5.137898 7.088388 5.091365 2.535700 22 H 4.530063 5.591697 6.995913 4.266162 2.943516 11 12 13 14 15 11 O 0.000000 12 O 2.266272 0.000000 13 O 3.850344 4.863970 0.000000 14 O 3.637468 3.503597 2.265692 0.000000 15 C 2.687383 1.452206 5.362951 3.944713 0.000000 16 H 3.699463 1.997571 6.314048 4.670905 1.094649 17 H 2.935404 2.070671 4.811499 3.287186 1.094458 18 H 2.466888 2.111885 5.662967 4.619833 1.096382 19 C 4.492608 4.488079 2.695708 1.452459 4.500352 20 H 5.320026 4.895910 3.613544 2.010565 4.895662 21 H 4.990029 5.358722 2.319205 2.118035 5.419729 22 H 4.136026 4.222584 3.179366 2.055955 3.914266 16 17 18 19 20 16 H 0.000000 17 H 1.814812 0.000000 18 H 1.817378 1.804068 0.000000 19 C 5.200198 3.573561 5.111617 0.000000 20 H 5.403650 3.957179 5.657427 1.094735 0.000000 21 H 6.199504 4.511878 5.915187 1.097439 1.816695 22 H 4.648569 2.897970 4.407220 1.093945 1.814474 21 22 21 H 0.000000 22 H 1.804000 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 -1.593795 0.984892 -0.640650 2 6 0 0.484485 1.280979 -0.600267 3 6 0 -0.062198 2.365633 0.135854 4 6 0 -1.409291 2.318283 -0.173983 5 1 0 -2.176817 0.802729 -1.550530 6 1 0 0.414110 1.210711 -1.691387 7 1 0 0.467595 2.968162 0.857578 8 1 0 -2.143261 3.103535 -0.198696 9 6 0 -1.479845 -0.197263 0.244595 10 6 0 1.605379 0.503582 -0.014926 11 8 0 -1.259708 -0.280135 1.429882 12 8 0 -1.765453 -1.311611 -0.523644 13 8 0 2.384831 0.819261 0.852119 14 8 0 1.683684 -0.712292 -0.663169 15 6 0 -1.685254 -2.599942 0.141692 16 1 0 -2.233698 -3.253418 -0.544190 17 1 0 -0.628980 -2.876927 0.215201 18 1 0 -2.149033 -2.562097 1.134431 19 6 0 2.698734 -1.642494 -0.200531 20 1 0 3.022749 -2.140836 -1.119831 21 1 0 3.526637 -1.121594 0.297076 22 1 0 2.204574 -2.334054 0.488140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0965109 0.8854909 0.5749212 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 428.4056035056 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.000805 0.002521 -0.015880 Ang= -1.84 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) = -0.150566011341 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9962 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 -0.000014312 -0.002213669 -0.001360576 2 6 -0.002566433 -0.002376591 -0.003574633 3 6 0.003402952 0.002098493 0.004674726 4 6 -0.000890584 0.002524961 -0.000782821 5 1 -0.000046868 -0.000222956 -0.000152367 6 1 0.000081259 -0.000200665 -0.000035960 7 1 0.000486267 0.000983348 -0.000477685 8 1 -0.000025242 0.000187534 0.000602128 9 6 -0.001007871 0.000450229 0.000472878 10 6 0.000687576 -0.000694830 0.000318694 11 8 -0.000012394 -0.000788156 0.000301415 12 8 -0.000108414 0.000257404 0.000699950 13 8 -0.000134028 0.000114734 0.000029481 14 8 0.000236228 0.000847551 0.000255780 15 6 0.000361946 -0.000304460 -0.000501303 16 1 -0.000333780 -0.000417639 0.000204361 17 1 -0.000105397 -0.000284616 0.000203586 18 1 0.000329973 0.000730876 -0.000735324 19 6 -0.000530003 -0.000537664 -0.000171634 20 1 0.000279491 -0.000236035 0.000097690 21 1 -0.000157483 0.000274778 -0.000334622 22 1 0.000067117 -0.000192627 0.000266234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674726 RMS 0.001149271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004341070 RMS 0.000863180 Search for a saddle point. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.39019 0.00013 0.00049 0.00187 0.00579 Eigenvalues --- 0.01222 0.01483 0.01790 0.02228 0.03187 Eigenvalues --- 0.03818 0.04731 0.05306 0.06008 0.06011 Eigenvalues --- 0.06035 0.06042 0.06277 0.08397 0.08886 Eigenvalues --- 0.09039 0.09462 0.10855 0.11161 0.11342 Eigenvalues --- 0.12048 0.13079 0.13384 0.14161 0.14282 Eigenvalues --- 0.14730 0.14838 0.14865 0.16794 0.17536 Eigenvalues --- 0.18232 0.21271 0.21502 0.24720 0.25660 Eigenvalues --- 0.25876 0.25888 0.26095 0.26285 0.26306 Eigenvalues --- 0.27672 0.27693 0.28356 0.29369 0.34215 Eigenvalues --- 0.35863 0.37436 0.38512 0.41190 0.50044 Eigenvalues --- 0.50160 0.57144 0.60929 0.92274 0.92778 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47400 0.45427 -0.27010 -0.24689 -0.23838 D9 A11 D4 A8 R7 1 -0.22439 -0.21919 -0.21842 -0.20620 0.16506 RFO step: Lambda0=2.982183843D-05 Lambda=-2.47401324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05497493 RMS(Int)= 0.00223878 Iteration 2 RMS(Cart)= 0.00242268 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00001082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69228 0.00294 0.00000 0.00036 0.00036 2.69264 R2 2.07094 0.00012 0.00000 0.00099 0.00099 2.07192 R3 2.79918 0.00084 0.00000 0.00031 0.00031 2.79949 R4 2.68395 0.00434 0.00000 0.00615 0.00615 2.69010 R5 2.07047 0.00002 0.00000 -0.00213 -0.00213 2.06834 R6 2.80506 0.00071 0.00000 0.00261 0.00261 2.80767 R7 2.61364 0.00175 0.00000 0.00637 0.00637 2.62000 R8 2.03933 0.00036 0.00000 -0.00105 -0.00105 2.03828 R9 2.03174 0.00022 0.00000 0.00072 0.00072 2.03245 R10 2.28355 0.00042 0.00000 0.00026 0.00026 2.28381 R11 2.61407 -0.00001 0.00000 0.00146 0.00146 2.61552 R12 2.28256 -0.00009 0.00000 -0.00015 -0.00015 2.28241 R13 2.60803 -0.00013 0.00000 -0.00163 -0.00163 2.60639 R14 2.74427 -0.00023 0.00000 -0.00036 -0.00036 2.74391 R15 2.74475 0.00045 0.00000 0.00075 0.00075 2.74550 R16 2.06859 0.00028 0.00000 0.00032 0.00032 2.06891 R17 2.06823 0.00009 0.00000 -0.00026 -0.00026 2.06796 R18 2.07186 -0.00065 0.00000 -0.00060 -0.00060 2.07126 R19 2.06875 0.00002 0.00000 -0.00014 -0.00014 2.06861 R20 2.07386 -0.00024 0.00000 -0.00065 -0.00065 2.07321 R21 2.06726 0.00022 0.00000 0.00044 0.00044 2.06770 A1 2.09027 -0.00026 0.00000 -0.00141 -0.00141 2.08886 A2 2.14267 0.00102 0.00000 0.00652 0.00652 2.14919 A3 1.98718 -0.00076 0.00000 -0.00493 -0.00493 1.98225 A4 2.14172 0.00049 0.00000 0.00725 0.00724 2.14896 A5 2.07857 -0.00049 0.00000 -0.00569 -0.00570 2.07287 A6 1.99065 0.00002 0.00000 0.00093 0.00093 1.99157 A7 1.80559 -0.00318 0.00000 -0.00524 -0.00528 1.80031 A8 2.19450 0.00194 0.00000 0.00639 0.00635 2.20085 A9 2.27456 0.00126 0.00000 0.00089 0.00085 2.27541 A10 1.80447 -0.00079 0.00000 0.00709 0.00709 1.81156 A11 2.19891 0.00053 0.00000 0.00011 0.00011 2.19902 A12 2.27189 0.00021 0.00000 -0.00679 -0.00679 2.26510 A13 2.28490 0.00095 0.00000 0.00641 0.00641 2.29131 A14 1.87038 -0.00032 0.00000 -0.00327 -0.00328 1.86710 A15 2.12599 -0.00061 0.00000 -0.00280 -0.00281 2.12318 A16 2.25684 0.00005 0.00000 -0.00074 -0.00075 2.25609 A17 1.89549 -0.00036 0.00000 -0.00136 -0.00137 1.89412 A18 2.13034 0.00032 0.00000 0.00227 0.00227 2.13261 A19 2.03624 -0.00053 0.00000 -0.00047 -0.00047 2.03576 A20 2.04234 0.00039 0.00000 0.00126 0.00126 2.04360 A21 1.78735 0.00097 0.00000 0.00912 0.00912 1.79648 A22 1.88451 0.00076 0.00000 -0.00022 -0.00023 1.88428 A23 1.93999 -0.00173 0.00000 -0.00792 -0.00792 1.93206 A24 1.95470 -0.00013 0.00000 -0.00043 -0.00044 1.95426 A25 1.95629 0.00002 0.00000 -0.00159 -0.00158 1.95471 A26 1.93496 0.00015 0.00000 0.00132 0.00131 1.93627 A27 1.80380 0.00058 0.00000 0.00061 0.00060 1.80440 A28 1.94728 -0.00075 0.00000 -0.00731 -0.00731 1.93997 A29 1.86470 0.00044 0.00000 0.00727 0.00727 1.87198 A30 1.95363 -0.00025 0.00000 -0.00259 -0.00260 1.95103 A31 1.95473 -0.00002 0.00000 0.00178 0.00177 1.95649 A32 1.93413 0.00004 0.00000 0.00050 0.00050 1.93464 D1 -2.35245 0.00043 0.00000 -0.00038 -0.00038 -2.35283 D2 0.66534 0.00007 0.00000 0.00236 0.00237 0.66771 D3 1.18634 0.00063 0.00000 0.00024 0.00023 1.18658 D4 -2.07905 0.00027 0.00000 0.00298 0.00299 -2.07606 D5 0.02975 -0.00024 0.00000 -0.01157 -0.01158 0.01817 D6 3.10421 0.00007 0.00000 -0.00580 -0.00580 3.09842 D7 -2.73587 -0.00013 0.00000 -0.01153 -0.01154 -2.74740 D8 0.33860 0.00018 0.00000 -0.00576 -0.00575 0.33284 D9 1.04096 -0.00011 0.00000 -0.00892 -0.00894 1.03202 D10 -2.22892 0.00014 0.00000 0.00626 0.00627 -2.22265 D11 -2.52381 -0.00006 0.00000 -0.00188 -0.00189 -2.52571 D12 0.48950 0.00018 0.00000 0.01329 0.01331 0.50281 D13 -0.36635 -0.00010 0.00000 -0.02927 -0.02927 -0.39562 D14 2.80969 -0.00036 0.00000 -0.03477 -0.03477 2.77492 D15 2.38718 0.00007 0.00000 -0.02115 -0.02116 2.36602 D16 -0.71996 -0.00019 0.00000 -0.02666 -0.02666 -0.74662 D17 0.35071 -0.00046 0.00000 -0.00046 -0.00048 0.35023 D18 -2.65975 -0.00011 0.00000 -0.00413 -0.00414 -2.66389 D19 -2.65425 -0.00077 0.00000 -0.01716 -0.01715 -2.67141 D20 0.61847 -0.00041 0.00000 -0.02083 -0.02081 0.59765 D21 3.11964 -0.00023 0.00000 -0.00856 -0.00855 3.11109 D22 -0.08164 0.00012 0.00000 -0.00300 -0.00301 -0.08465 D23 -3.10698 0.00002 0.00000 -0.00028 -0.00027 -3.10725 D24 0.06606 -0.00021 0.00000 -0.00524 -0.00524 0.06082 D25 2.84992 -0.00034 0.00000 -0.06379 -0.06380 2.78612 D26 -1.36801 0.00030 0.00000 -0.05993 -0.05993 -1.42794 D27 0.75789 -0.00010 0.00000 -0.06337 -0.06335 0.69454 D28 -2.52541 0.00012 0.00000 -0.06312 -0.06312 -2.58853 D29 -0.42331 -0.00021 0.00000 -0.06954 -0.06953 -0.49284 D30 1.69310 -0.00033 0.00000 -0.06857 -0.06858 1.62451 Item Value Threshold Converged? Maximum Force 0.004341 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.204180 0.001800 NO RMS Displacement 0.055587 0.001200 NO Predicted change in Energy=-1.125768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105692 1.642128 -0.441031 2 6 0 0.888662 1.015444 -0.696946 3 6 0 0.969036 2.202991 0.083913 4 6 0 -0.300899 2.746151 -0.036385 5 1 0 -1.828192 1.766851 -1.256238 6 1 0 0.638408 1.016004 -1.762470 7 1 0 1.801869 2.503292 0.700043 8 1 0 -0.619501 3.771543 0.025448 9 6 0 -1.400404 0.488618 0.440546 10 6 0 1.640334 -0.185950 -0.250720 11 8 0 -1.077919 0.254107 1.581413 12 8 0 -2.247662 -0.350723 -0.261826 13 8 0 2.607664 -0.258818 0.468825 14 8 0 1.073070 -1.299531 -0.834211 15 6 0 -2.642323 -1.580772 0.401172 16 1 0 -3.551263 -1.868443 -0.137066 17 1 0 -1.837988 -2.310285 0.265570 18 1 0 -2.834419 -1.402790 1.465494 19 6 0 1.641481 -2.590625 -0.486681 20 1 0 1.498231 -3.183511 -1.395661 21 1 0 2.702608 -2.498194 -0.223851 22 1 0 1.064367 -2.983125 0.356002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.106104 0.000000 3 C 2.212381 1.423541 0.000000 4 C 1.424885 2.201532 1.386445 0.000000 5 H 1.096414 2.873798 3.132205 2.186251 0.000000 6 H 2.275987 1.094518 2.219771 2.618220 2.627576 7 H 3.239994 2.235893 1.078613 2.241192 4.188881 8 H 2.233471 3.223738 2.233210 1.075528 2.668790 9 C 1.481425 2.609838 2.946270 2.555940 2.167017 10 C 3.304353 1.485757 2.503928 3.523002 4.105505 11 O 2.453091 3.104512 3.198544 3.071044 3.302055 12 O 2.303836 3.448517 4.121667 3.664878 2.376747 13 O 4.269712 2.436746 2.982241 4.212459 5.172619 14 O 3.681705 2.326362 3.622352 4.346477 4.242420 15 C 3.668463 4.518191 5.240174 4.939229 3.823140 16 H 4.289210 5.323834 6.087571 5.645306 4.175750 17 H 4.081312 4.406987 5.318086 5.293521 4.351900 18 H 3.986836 4.938151 5.420027 5.088032 4.297318 19 C 5.046309 3.689807 4.874065 5.697085 5.623027 20 H 5.565835 4.300116 5.611024 6.343925 5.965787 21 H 5.629616 3.982445 5.020073 6.046433 6.307502 22 H 5.170820 4.138614 5.194124 5.902756 5.790379 6 7 8 9 10 6 H 0.000000 7 H 3.103166 0.000000 8 H 3.517382 2.815417 0.000000 9 C 3.047650 3.792203 3.399958 0.000000 10 C 2.175761 2.856933 4.565619 3.190451 0.000000 11 O 3.835077 3.758833 3.873439 1.208540 3.307456 12 O 3.528352 5.046711 4.441453 1.384076 3.891502 13 O 3.237563 2.886523 5.182179 4.077262 1.207800 14 O 2.532252 4.164919 5.414758 3.307651 1.379244 15 C 4.710391 6.043156 5.734130 2.413770 4.551005 16 H 5.339974 6.961957 6.358544 3.242772 5.458607 17 H 4.616241 6.050442 6.207334 2.838301 4.108295 18 H 5.322672 6.110528 5.809760 2.585409 4.944645 19 C 3.954941 5.232784 6.771373 4.426573 2.416224 20 H 4.302298 6.068270 7.407909 5.025760 3.211924 21 H 4.356358 5.165247 7.099871 5.118318 2.544724 22 H 4.545591 5.546444 6.969234 4.258550 2.919596 11 12 13 14 15 11 O 0.000000 12 O 2.265315 0.000000 13 O 3.883873 4.910854 0.000000 14 O 3.588285 3.500732 2.266267 0.000000 15 C 2.684606 1.452014 5.414287 3.925483 0.000000 16 H 3.684538 2.004599 6.394559 4.711065 1.094818 17 H 2.980814 2.070233 4.900372 3.271911 1.094318 18 H 2.417444 2.105888 5.649627 4.535171 1.096066 19 C 4.445745 4.493679 2.698856 1.452856 4.489884 20 H 5.226542 4.831354 3.641562 2.011310 4.789736 21 H 5.012637 5.396133 2.345980 2.112990 5.458993 22 H 4.070712 4.275605 3.133104 2.061837 3.963356 16 17 18 19 20 16 H 0.000000 17 H 1.814567 0.000000 18 H 1.816287 1.804505 0.000000 19 C 5.254367 3.570879 5.025497 0.000000 20 H 5.367575 3.827867 5.488992 1.094659 0.000000 21 H 6.286098 4.570761 5.891729 1.097094 1.814751 22 H 4.773854 2.980698 4.350744 1.094181 1.815686 21 22 21 H 0.000000 22 H 1.804223 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 -1.560821 1.046979 -0.621846 2 6 0 0.533875 1.265364 -0.606622 3 6 0 0.038880 2.372394 0.138986 4 6 0 -1.315754 2.371181 -0.156307 5 1 0 -2.163672 0.891614 -1.524374 6 1 0 0.441626 1.187656 -1.694474 7 1 0 0.599736 2.965554 0.843974 8 1 0 -2.018234 3.185515 -0.168164 9 6 0 -1.486005 -0.145972 0.253305 10 6 0 1.635192 0.450813 -0.031224 11 8 0 -1.245291 -0.255986 1.432510 12 8 0 -1.836261 -1.238127 -0.521411 13 8 0 2.452544 0.752498 0.805258 14 8 0 1.632813 -0.784729 -0.644203 15 6 0 -1.794350 -2.536634 0.127024 16 1 0 -2.439365 -3.149819 -0.510617 17 1 0 -0.757256 -2.885715 0.116606 18 1 0 -2.174933 -2.469925 1.152728 19 6 0 2.615342 -1.752209 -0.186590 20 1 0 2.834743 -2.335570 -1.086496 21 1 0 3.510968 -1.252740 0.203278 22 1 0 2.137790 -2.357312 0.589958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0967489 0.8852188 0.5722684 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 428.2124056816 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.000177 -0.003541 0.020113 Ang= 2.34 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) = -0.150685217221 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9962 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 0.000449286 -0.001070374 -0.000102348 2 6 -0.000898197 -0.000479577 -0.000426466 3 6 -0.001031223 0.000198817 0.000790523 4 6 0.001230021 0.000722356 -0.000145204 5 1 0.000079118 0.000024789 -0.000100214 6 1 0.000051671 0.000151655 -0.000053007 7 1 0.000182261 0.000303763 -0.000242483 8 1 -0.000143359 0.000023685 0.000261576 9 6 0.000100531 -0.000028529 -0.000178874 10 6 0.000033970 -0.000024809 0.000514781 11 8 0.000079997 0.000059965 0.000082018 12 8 -0.000079286 0.000080546 -0.000082025 13 8 -0.000054626 -0.000023906 -0.000190434 14 8 -0.000071376 0.000036692 -0.000371426 15 6 0.000012896 -0.000025680 0.000024735 16 1 0.000049991 0.000060818 0.000007417 17 1 0.000038564 -0.000029532 0.000010516 18 1 -0.000053490 -0.000022284 0.000009345 19 6 0.000069948 -0.000025149 0.000093268 20 1 -0.000067092 0.000045615 0.000045854 21 1 -0.000041911 -0.000003338 -0.000037726 22 1 0.000062306 0.000024479 0.000090173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230021 RMS 0.000331709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002181706 RMS 0.000434893 Search for a saddle point. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.38946 -0.00096 0.00101 0.00161 0.00579 Eigenvalues --- 0.01173 0.01485 0.01787 0.02224 0.03186 Eigenvalues --- 0.03817 0.04731 0.05312 0.06006 0.06011 Eigenvalues --- 0.06035 0.06042 0.06254 0.08409 0.08893 Eigenvalues --- 0.09033 0.09457 0.10833 0.11162 0.11346 Eigenvalues --- 0.12049 0.13082 0.13392 0.14163 0.14287 Eigenvalues --- 0.14736 0.14848 0.14871 0.16796 0.17538 Eigenvalues --- 0.18247 0.21273 0.21500 0.24689 0.25659 Eigenvalues --- 0.25877 0.25891 0.26090 0.26285 0.26307 Eigenvalues --- 0.27672 0.27693 0.28354 0.29333 0.34215 Eigenvalues --- 0.35866 0.37437 0.38510 0.41199 0.50045 Eigenvalues --- 0.50160 0.57143 0.60970 0.92273 0.92778 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47309 0.45501 -0.27082 -0.24589 -0.23922 D9 A11 D4 A8 R7 1 -0.22327 -0.21959 -0.21942 -0.20780 0.16435 RFO step: Lambda0=2.344355269D-05 Lambda=-1.00515964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10192953 RMS(Int)= 0.04512595 Iteration 2 RMS(Cart)= 0.07686205 RMS(Int)= 0.00917753 Iteration 3 RMS(Cart)= 0.01346008 RMS(Int)= 0.00019496 Iteration 4 RMS(Cart)= 0.00026095 RMS(Int)= 0.00002887 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69264 0.00045 0.00000 -0.00124 -0.00124 2.69141 R2 2.07192 0.00003 0.00000 -0.00043 -0.00043 2.07149 R3 2.79949 -0.00018 0.00000 -0.00400 -0.00400 2.79549 R4 2.69010 0.00048 0.00000 -0.00668 -0.00668 2.68342 R5 2.06834 0.00004 0.00000 0.00115 0.00115 2.06949 R6 2.80767 -0.00002 0.00000 -0.00279 -0.00279 2.80488 R7 2.62000 -0.00168 0.00000 -0.00131 -0.00131 2.61869 R8 2.03828 0.00009 0.00000 0.00202 0.00202 2.04031 R9 2.03245 0.00008 0.00000 0.00022 0.00022 2.03267 R10 2.28381 0.00009 0.00000 0.00068 0.00068 2.28449 R11 2.61552 0.00000 0.00000 -0.00085 -0.00085 2.61467 R12 2.28241 -0.00016 0.00000 -0.00048 -0.00048 2.28193 R13 2.60639 0.00003 0.00000 0.00156 0.00156 2.60796 R14 2.74391 0.00002 0.00000 0.00057 0.00057 2.74448 R15 2.74550 0.00002 0.00000 0.00133 0.00133 2.74683 R16 2.06891 -0.00006 0.00000 -0.00256 -0.00256 2.06635 R17 2.06796 0.00005 0.00000 0.00086 0.00086 2.06882 R18 2.07126 0.00001 0.00000 0.00263 0.00263 2.07389 R19 2.06861 -0.00005 0.00000 -0.00030 -0.00030 2.06831 R20 2.07321 -0.00005 0.00000 -0.00331 -0.00331 2.06990 R21 2.06770 0.00003 0.00000 0.00154 0.00154 2.06924 A1 2.08886 -0.00004 0.00000 -0.00071 -0.00073 2.08813 A2 2.14919 -0.00005 0.00000 -0.00262 -0.00264 2.14655 A3 1.98225 0.00012 0.00000 0.00719 0.00718 1.98943 A4 2.14896 -0.00012 0.00000 -0.00449 -0.00451 2.14445 A5 2.07287 0.00001 0.00000 0.00529 0.00528 2.07815 A6 1.99157 0.00013 0.00000 0.00262 0.00261 1.99418 A7 1.80031 -0.00173 0.00000 0.01006 0.01004 1.81035 A8 2.20085 0.00091 0.00000 0.00215 0.00214 2.20299 A9 2.27541 0.00081 0.00000 -0.01104 -0.01106 2.26434 A10 1.81156 -0.00218 0.00000 -0.00194 -0.00196 1.80960 A11 2.19902 0.00099 0.00000 0.00083 0.00082 2.19984 A12 2.26510 0.00118 0.00000 0.00227 0.00226 2.26736 A13 2.29131 -0.00009 0.00000 -0.00295 -0.00295 2.28836 A14 1.86710 -0.00003 0.00000 -0.00069 -0.00069 1.86641 A15 2.12318 0.00012 0.00000 0.00358 0.00358 2.12676 A16 2.25609 0.00008 0.00000 0.00082 0.00082 2.25691 A17 1.89412 -0.00007 0.00000 0.00028 0.00028 1.89440 A18 2.13261 -0.00002 0.00000 -0.00108 -0.00108 2.13153 A19 2.03576 -0.00001 0.00000 0.00485 0.00485 2.04062 A20 2.04360 -0.00038 0.00000 -0.00953 -0.00953 2.03407 A21 1.79648 -0.00010 0.00000 0.00051 0.00045 1.79693 A22 1.88428 0.00002 0.00000 -0.02519 -0.02516 1.85912 A23 1.93206 0.00007 0.00000 0.02579 0.02581 1.95788 A24 1.95426 0.00003 0.00000 0.00210 0.00204 1.95630 A25 1.95471 -0.00002 0.00000 -0.00662 -0.00668 1.94803 A26 1.93627 0.00000 0.00000 0.00311 0.00320 1.93947 A27 1.80440 -0.00006 0.00000 -0.00728 -0.00729 1.79711 A28 1.93997 -0.00001 0.00000 -0.00782 -0.00783 1.93214 A29 1.87198 0.00003 0.00000 0.01279 0.01280 1.88477 A30 1.95103 0.00004 0.00000 0.00383 0.00380 1.95483 A31 1.95649 0.00004 0.00000 0.00410 0.00411 1.96060 A32 1.93464 -0.00004 0.00000 -0.00543 -0.00541 1.92922 D1 -2.35283 0.00009 0.00000 -0.00131 -0.00131 -2.35415 D2 0.66771 -0.00001 0.00000 0.00814 0.00813 0.67584 D3 1.18658 -0.00004 0.00000 -0.01462 -0.01461 1.17197 D4 -2.07606 -0.00013 0.00000 -0.00517 -0.00517 -2.08123 D5 0.01817 0.00004 0.00000 0.00168 0.00169 0.01986 D6 3.09842 0.00004 0.00000 0.00060 0.00061 3.09903 D7 -2.74740 -0.00005 0.00000 -0.00943 -0.00944 -2.75685 D8 0.33284 -0.00005 0.00000 -0.01051 -0.01052 0.32232 D9 1.03202 0.00006 0.00000 -0.01772 -0.01774 1.01428 D10 -2.22265 -0.00001 0.00000 -0.00851 -0.00847 -2.23112 D11 -2.52571 0.00015 0.00000 -0.00725 -0.00730 -2.53300 D12 0.50281 0.00008 0.00000 0.00196 0.00198 0.50479 D13 -0.39562 -0.00010 0.00000 -0.05020 -0.05021 -0.44583 D14 2.77492 -0.00010 0.00000 -0.05114 -0.05115 2.72377 D15 2.36602 -0.00007 0.00000 -0.04238 -0.04237 2.32366 D16 -0.74662 -0.00007 0.00000 -0.04332 -0.04331 -0.78993 D17 0.35023 -0.00040 0.00000 -0.00245 -0.00247 0.34776 D18 -2.66389 -0.00026 0.00000 -0.01224 -0.01227 -2.67616 D19 -2.67141 -0.00031 0.00000 -0.01354 -0.01351 -2.68492 D20 0.59765 -0.00018 0.00000 -0.02334 -0.02331 0.57434 D21 3.11109 0.00001 0.00000 -0.00141 -0.00141 3.10968 D22 -0.08465 0.00000 0.00000 -0.00262 -0.00262 -0.08727 D23 -3.10725 0.00004 0.00000 0.01874 0.01874 -3.08851 D24 0.06082 0.00003 0.00000 0.01784 0.01784 0.07867 D25 2.78612 0.00002 0.00000 -0.07866 -0.07866 2.70746 D26 -1.42794 0.00001 0.00000 -0.08705 -0.08692 -1.51485 D27 0.69454 0.00007 0.00000 -0.08360 -0.08373 0.61081 D28 -2.58853 -0.00012 0.00000 -0.41708 -0.41711 -3.00564 D29 -0.49284 -0.00011 0.00000 -0.42071 -0.42067 -0.91351 D30 1.62451 -0.00015 0.00000 -0.42385 -0.42386 1.20066 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.762286 0.001800 NO RMS Displacement 0.179199 0.001200 NO Predicted change in Energy=-4.410859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109340 1.650064 -0.443260 2 6 0 0.896293 1.023905 -0.679318 3 6 0 0.957052 2.201160 0.112384 4 6 0 -0.310122 2.747743 -0.013396 5 1 0 -1.823138 1.787665 -1.263737 6 1 0 0.645719 1.036839 -1.745314 7 1 0 1.781468 2.506766 0.739010 8 1 0 -0.631525 3.771011 0.068059 9 6 0 -1.396069 0.478422 0.413125 10 6 0 1.653126 -0.176897 -0.245306 11 8 0 -1.070274 0.225663 1.549529 12 8 0 -2.238535 -0.350323 -0.306490 13 8 0 2.643065 -0.250059 0.442327 14 8 0 1.058129 -1.293533 -0.796395 15 6 0 -2.628355 -1.599228 0.323987 16 1 0 -3.578134 -1.834314 -0.164195 17 1 0 -1.848585 -2.327850 0.079858 18 1 0 -2.746842 -1.495694 1.410106 19 6 0 1.623478 -2.580397 -0.425990 20 1 0 1.094846 -3.278913 -1.082159 21 1 0 2.704903 -2.592680 -0.599611 22 1 0 1.402306 -2.754990 0.632128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114324 0.000000 3 C 2.209621 1.420005 0.000000 4 C 1.424231 2.206923 1.385750 0.000000 5 H 1.096186 2.884473 3.129560 2.185022 0.000000 6 H 2.269719 1.095126 2.214410 2.615410 2.625055 7 H 3.238592 2.234741 1.079684 2.235830 4.185844 8 H 2.233422 3.231006 2.233825 1.075645 2.669697 9 C 1.479308 2.597289 2.931800 2.551670 2.169879 10 C 3.317859 1.484280 2.503520 3.530106 4.120815 11 O 2.449827 3.077717 3.174591 3.062916 3.304713 12 O 2.301159 3.443059 4.110633 3.660970 2.379049 13 O 4.298288 2.435628 2.993322 4.232708 5.197109 14 O 3.672518 2.326030 3.612336 4.337870 4.244277 15 C 3.667965 4.506727 5.229041 4.938035 3.826263 16 H 4.279451 5.334347 6.076961 5.630088 4.172258 17 H 4.079698 4.398291 5.327719 5.304452 4.329361 18 H 4.001521 4.897602 5.391627 5.096148 4.333949 19 C 5.036407 3.685643 4.857701 5.683144 5.626806 20 H 5.437043 4.326192 5.610447 6.279871 5.849600 21 H 5.707344 4.044392 5.151973 6.160694 6.334954 22 H 5.183563 4.031871 5.003180 5.799068 5.885024 6 7 8 9 10 6 H 0.000000 7 H 3.102012 0.000000 8 H 3.520707 2.805535 0.000000 9 C 3.023175 3.783798 3.397755 0.000000 10 C 2.176705 2.861363 4.572068 3.187564 0.000000 11 O 3.802451 3.740697 3.867395 1.208902 3.286395 12 O 3.509039 5.041474 4.439388 1.383624 3.896004 13 O 3.229748 2.903525 5.199233 4.104405 1.207548 14 O 2.549737 4.162086 5.408495 3.259732 1.380071 15 C 4.685127 6.039700 5.735180 2.417251 4.547329 16 H 5.346437 6.956011 6.336885 3.231633 5.488141 17 H 4.568801 6.081553 6.219122 2.861992 4.122416 18 H 5.280139 6.080761 5.832138 2.591465 4.882554 19 C 3.972533 5.221247 6.757922 4.379286 2.410465 20 H 4.389442 6.104276 7.348795 4.749536 3.261058 21 H 4.327387 5.352475 7.216239 5.222573 2.658529 22 H 4.539011 5.276483 6.858814 4.281801 2.734843 11 12 13 14 15 11 O 0.000000 12 O 2.267466 0.000000 13 O 3.903985 4.939717 0.000000 14 O 3.513035 3.463762 2.266118 0.000000 15 C 2.694401 1.452317 5.442622 3.865084 0.000000 16 H 3.670111 2.004246 6.448337 4.710313 1.093466 17 H 3.047315 2.052301 4.962210 3.207276 1.094774 18 H 2.406946 2.125312 5.615987 4.403104 1.097457 19 C 4.362677 4.461239 2.687752 1.453561 4.427555 20 H 4.888310 4.504412 3.727599 2.006176 4.319816 21 H 5.178207 5.436145 2.564631 2.106745 5.503056 22 H 3.979896 4.463088 2.801819 2.072437 4.204398 16 17 18 19 20 16 H 0.000000 17 H 1.815069 0.000000 18 H 1.812218 1.808013 0.000000 19 C 5.261363 3.517796 4.862873 0.000000 20 H 4.976571 3.304329 4.914247 1.094501 0.000000 21 H 6.343600 4.611515 5.913026 1.095343 1.815503 22 H 5.127041 3.325018 4.405282 1.094995 1.818737 21 22 21 H 0.000000 22 H 1.800080 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 -1.573120 1.059584 -0.601445 2 6 0 0.531183 1.265081 -0.607902 3 6 0 0.044764 2.366136 0.145414 4 6 0 -1.313509 2.377827 -0.128928 5 1 0 -2.191073 0.915985 -1.495390 6 1 0 0.412187 1.189024 -1.693884 7 1 0 0.613169 2.962775 0.843021 8 1 0 -2.013196 3.194699 -0.115859 9 6 0 -1.474156 -0.138896 0.260067 10 6 0 1.642492 0.449456 -0.057597 11 8 0 -1.200960 -0.255131 1.431945 12 8 0 -1.846237 -1.223639 -0.514079 13 8 0 2.502639 0.761022 0.730594 14 8 0 1.590304 -0.805725 -0.628907 15 6 0 -1.787240 -2.531383 0.114848 16 1 0 -2.512730 -3.113060 -0.460464 17 1 0 -0.764549 -2.897072 -0.022641 18 1 0 -2.053421 -2.491783 1.178799 19 6 0 2.566567 -1.774552 -0.158668 20 1 0 2.424434 -2.617810 -0.841783 21 1 0 3.580102 -1.363638 -0.219262 22 1 0 2.317225 -2.030856 0.876296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1004025 0.8950245 0.5735864 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 428.7549508569 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.001964 -0.006476 0.003036 Ang= 0.85 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) = -0.150605392767 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9962 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 -0.001060962 0.001609176 -0.000019532 2 6 0.000600705 0.000186126 -0.002068268 3 6 0.002247634 0.001119907 0.002309234 4 6 -0.001363958 -0.000204691 -0.001098648 5 1 -0.000311253 -0.000112165 0.000252451 6 1 -0.000014030 -0.000443100 0.000053364 7 1 0.000164741 -0.000457199 -0.000017330 8 1 0.000065460 0.000035749 -0.000311559 9 6 -0.000505225 -0.000968335 0.000320570 10 6 0.000704590 -0.000472957 0.000033687 11 8 -0.000460555 -0.000376970 0.000157366 12 8 -0.000954410 0.000695392 0.001777990 13 8 -0.000259180 -0.000250341 0.000006052 14 8 0.000584472 -0.000380662 -0.000969721 15 6 0.001193358 -0.000730282 -0.000858626 16 1 -0.000599041 -0.000264840 -0.000287802 17 1 -0.000353600 -0.001205059 0.000798320 18 1 0.000869622 0.001624107 -0.001298033 19 6 -0.000293643 0.000488324 0.001386452 20 1 -0.000090662 0.000548222 -0.000052628 21 1 -0.000425676 0.000857354 -0.000382135 22 1 0.000261612 -0.001297756 0.000268795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309234 RMS 0.000855483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003935465 RMS 0.001049123 Search for a saddle point. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.38910 -0.00045 0.00034 0.00148 0.00575 Eigenvalues --- 0.01156 0.01488 0.01782 0.02217 0.03183 Eigenvalues --- 0.03816 0.04731 0.05309 0.06007 0.06013 Eigenvalues --- 0.06036 0.06041 0.06238 0.08413 0.08894 Eigenvalues --- 0.09033 0.09451 0.10822 0.11163 0.11346 Eigenvalues --- 0.12051 0.13081 0.13391 0.14170 0.14305 Eigenvalues --- 0.14733 0.14854 0.14924 0.16797 0.17536 Eigenvalues --- 0.18262 0.21275 0.21502 0.24682 0.25660 Eigenvalues --- 0.25881 0.25896 0.26088 0.26288 0.26308 Eigenvalues --- 0.27673 0.27693 0.28357 0.29306 0.34214 Eigenvalues --- 0.35864 0.37438 0.38508 0.41159 0.50045 Eigenvalues --- 0.50165 0.57143 0.60983 0.92274 0.92778 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47335 0.45435 -0.27095 -0.24680 -0.23967 D9 A11 D4 A8 D10 1 -0.22512 -0.21952 -0.21876 -0.20744 -0.16520 RFO step: Lambda0=4.228860434D-05 Lambda=-5.60183000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10801870 RMS(Int)= 0.04076849 Iteration 2 RMS(Cart)= 0.07381602 RMS(Int)= 0.00711726 Iteration 3 RMS(Cart)= 0.00830029 RMS(Int)= 0.00010237 Iteration 4 RMS(Cart)= 0.00009049 RMS(Int)= 0.00008558 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69141 0.00076 0.00000 0.00128 0.00128 2.69269 R2 2.07149 0.00000 0.00000 0.00062 0.00062 2.07211 R3 2.79549 0.00148 0.00000 0.00769 0.00769 2.80317 R4 2.68342 0.00155 0.00000 0.01315 0.01315 2.69657 R5 2.06949 -0.00005 0.00000 -0.00315 -0.00315 2.06634 R6 2.80488 0.00074 0.00000 0.00562 0.00562 2.81050 R7 2.61869 0.00327 0.00000 0.00931 0.00931 2.62800 R8 2.04031 -0.00001 0.00000 -0.00282 -0.00282 2.03749 R9 2.03267 -0.00001 0.00000 0.00045 0.00045 2.03312 R10 2.28449 0.00010 0.00000 -0.00030 -0.00030 2.28419 R11 2.61467 -0.00023 0.00000 0.00213 0.00213 2.61680 R12 2.28193 -0.00019 0.00000 0.00023 0.00023 2.28216 R13 2.60796 -0.00029 0.00000 -0.00300 -0.00300 2.60496 R14 2.74448 -0.00052 0.00000 0.00030 0.00030 2.74478 R15 2.74683 -0.00043 0.00000 -0.00039 -0.00039 2.74644 R16 2.06635 0.00071 0.00000 0.00316 0.00316 2.06951 R17 2.06882 0.00037 0.00000 -0.00125 -0.00125 2.06757 R18 2.07389 -0.00123 0.00000 -0.00530 -0.00530 2.06860 R19 2.06831 -0.00027 0.00000 0.00015 0.00015 2.06846 R20 2.06990 -0.00037 0.00000 0.00014 0.00014 2.07004 R21 2.06924 0.00041 0.00000 -0.00075 -0.00075 2.06849 A1 2.08813 -0.00012 0.00000 0.00420 0.00419 2.09232 A2 2.14655 0.00083 0.00000 0.00503 0.00502 2.15157 A3 1.98943 -0.00076 0.00000 -0.01224 -0.01225 1.97718 A4 2.14445 0.00071 0.00000 0.01066 0.01062 2.15507 A5 2.07815 -0.00063 0.00000 -0.00972 -0.00974 2.06841 A6 1.99418 -0.00013 0.00000 -0.00515 -0.00515 1.98903 A7 1.81035 0.00185 0.00000 -0.01511 -0.01514 1.79522 A8 2.20299 -0.00129 0.00000 -0.00040 -0.00042 2.20257 A9 2.26434 -0.00048 0.00000 0.01410 0.01406 2.27840 A10 1.80960 0.00394 0.00000 0.00839 0.00837 1.81797 A11 2.19984 -0.00187 0.00000 -0.00200 -0.00202 2.19782 A12 2.26736 -0.00200 0.00000 -0.00762 -0.00764 2.25972 A13 2.28836 0.00045 0.00000 0.00937 0.00937 2.29773 A14 1.86641 0.00035 0.00000 -0.00154 -0.00154 1.86487 A15 2.12676 -0.00081 0.00000 -0.00764 -0.00765 2.11912 A16 2.25691 0.00013 0.00000 -0.00490 -0.00490 2.25201 A17 1.89440 0.00031 0.00000 0.00488 0.00488 1.89928 A18 2.13153 -0.00044 0.00000 0.00012 0.00012 2.13165 A19 2.04062 -0.00110 0.00000 -0.01775 -0.01775 2.02286 A20 2.03407 -0.00069 0.00000 -0.00056 -0.00056 2.03351 A21 1.79693 0.00047 0.00000 -0.01343 -0.01358 1.78335 A22 1.85912 0.00283 0.00000 0.04736 0.04749 1.90661 A23 1.95788 -0.00363 0.00000 -0.03916 -0.03914 1.91873 A24 1.95630 -0.00023 0.00000 -0.00212 -0.00214 1.95416 A25 1.94803 0.00067 0.00000 0.01408 0.01377 1.96180 A26 1.93947 -0.00008 0.00000 -0.00656 -0.00629 1.93318 A27 1.79711 -0.00096 0.00000 -0.00139 -0.00142 1.79569 A28 1.93214 -0.00178 0.00000 -0.01500 -0.01501 1.91714 A29 1.88477 0.00255 0.00000 0.01551 0.01552 1.90029 A30 1.95483 0.00033 0.00000 -0.00263 -0.00268 1.95215 A31 1.96060 -0.00027 0.00000 -0.00424 -0.00425 1.95635 A32 1.92922 0.00012 0.00000 0.00731 0.00734 1.93656 D1 -2.35415 -0.00026 0.00000 0.00160 0.00160 -2.35255 D2 0.67584 0.00020 0.00000 -0.00954 -0.00957 0.66628 D3 1.17197 0.00004 0.00000 0.01362 0.01364 1.18561 D4 -2.08123 0.00051 0.00000 0.00247 0.00248 -2.07875 D5 0.01986 0.00007 0.00000 -0.01294 -0.01293 0.00693 D6 3.09903 -0.00005 0.00000 -0.00988 -0.00986 3.08918 D7 -2.75685 0.00026 0.00000 -0.00459 -0.00462 -2.76146 D8 0.32232 0.00014 0.00000 -0.00153 -0.00154 0.32079 D9 1.01428 -0.00038 0.00000 0.01821 0.01819 1.03247 D10 -2.23112 0.00039 0.00000 0.00577 0.00585 -2.22527 D11 -2.53300 -0.00056 0.00000 0.00458 0.00450 -2.52850 D12 0.50479 0.00020 0.00000 -0.00786 -0.00784 0.49695 D13 -0.44583 0.00005 0.00000 -0.10779 -0.10783 -0.55366 D14 2.72377 0.00008 0.00000 -0.11219 -0.11222 2.61155 D15 2.32366 0.00008 0.00000 -0.11658 -0.11654 2.20712 D16 -0.78993 0.00012 0.00000 -0.12097 -0.12093 -0.91086 D17 0.34776 0.00138 0.00000 0.00446 0.00443 0.35219 D18 -2.67616 0.00085 0.00000 0.01564 0.01558 -2.66058 D19 -2.68492 0.00064 0.00000 0.01883 0.01889 -2.66603 D20 0.57434 0.00011 0.00000 0.03001 0.03004 0.60438 D21 3.10968 -0.00004 0.00000 -0.04300 -0.04299 3.06669 D22 -0.08727 -0.00010 0.00000 -0.03957 -0.03958 -0.12685 D23 -3.08851 -0.00022 0.00000 -0.00523 -0.00522 -3.09374 D24 0.07867 -0.00020 0.00000 -0.00914 -0.00915 0.06952 D25 2.70746 -0.00067 0.00000 0.39734 0.39759 3.10504 D26 -1.51485 0.00047 0.00000 0.40863 0.40886 -1.10599 D27 0.61081 0.00007 0.00000 0.40838 0.40789 1.01870 D28 -3.00564 0.00058 0.00000 -0.05938 -0.05941 -3.06505 D29 -0.91351 -0.00044 0.00000 -0.07049 -0.07043 -0.98393 D30 1.20066 0.00024 0.00000 -0.06073 -0.06076 1.13989 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.592234 0.001800 NO RMS Displacement 0.164694 0.001200 NO Predicted change in Energy=-3.995317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104263 1.654586 -0.414363 2 6 0 0.898447 1.045506 -0.705713 3 6 0 0.979813 2.205153 0.121828 4 6 0 -0.298489 2.744304 0.025650 5 1 0 -1.832486 1.804193 -1.220375 6 1 0 0.642815 1.079560 -1.768328 7 1 0 1.813121 2.484549 0.746357 8 1 0 -0.618856 3.766585 0.124807 9 6 0 -1.393853 0.465836 0.424336 10 6 0 1.662873 -0.166312 -0.306866 11 8 0 -1.060580 0.176096 1.549521 12 8 0 -2.254308 -0.338850 -0.303422 13 8 0 2.715933 -0.242438 0.279418 14 8 0 0.985752 -1.283805 -0.746112 15 6 0 -2.592549 -1.615583 0.300921 16 1 0 -3.294944 -2.036526 -0.426245 17 1 0 -1.686605 -2.222065 0.393255 18 1 0 -3.053140 -1.454350 1.280783 19 6 0 1.558613 -2.571147 -0.390004 20 1 0 0.905491 -3.280612 -0.907879 21 1 0 2.591637 -2.630707 -0.749521 22 1 0 1.515046 -2.689615 0.697293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113460 0.000000 3 C 2.221261 1.426965 0.000000 4 C 1.424911 2.203058 1.390680 0.000000 5 H 1.096516 2.880708 3.141864 2.188501 0.000000 6 H 2.283891 1.093461 2.225583 2.622172 2.636752 7 H 3.247652 2.239639 1.078193 2.246283 4.197782 8 H 2.233129 3.224321 2.234686 1.075883 2.670842 9 C 1.483376 2.620624 2.958213 2.559334 2.165335 10 C 3.314252 1.487255 2.504834 3.525506 4.115206 11 O 2.458593 3.111229 3.212255 3.081990 3.304371 12 O 2.304061 3.466720 4.136705 3.665973 2.368834 13 O 4.321334 2.435680 3.004937 4.251090 5.208281 14 O 3.621099 2.331296 3.595300 4.297738 4.207508 15 C 3.663418 4.503528 5.233725 4.934279 3.819281 16 H 4.292264 5.211675 6.046965 5.660327 4.185756 17 H 4.002473 4.308973 5.175299 5.169799 4.340027 18 H 4.041921 5.080402 5.567751 5.176115 4.285312 19 C 4.994830 3.689942 4.838391 5.645850 5.597560 20 H 5.351528 4.330845 5.582065 6.214553 5.783547 21 H 5.668839 4.047635 5.171341 6.151785 6.281951 22 H 5.193133 4.037294 4.957458 5.767797 5.922645 6 7 8 9 10 6 H 0.000000 7 H 3.109220 0.000000 8 H 3.520778 2.818590 0.000000 9 C 3.054906 3.803102 3.403715 0.000000 10 C 2.174531 2.856381 4.567308 3.205907 0.000000 11 O 3.837437 3.772557 3.888000 1.208744 3.313700 12 O 3.542761 5.061383 4.439897 1.384751 3.920980 13 O 3.199806 2.910251 5.216990 4.172888 1.207667 14 O 2.597696 4.136725 5.370261 3.177060 1.378485 15 C 4.691819 6.034851 5.735348 2.405080 4.536343 16 H 5.197800 6.921521 6.414141 3.255680 5.300179 17 H 4.582506 5.875796 6.089013 2.703975 3.991904 18 H 5.420135 6.283393 5.875388 2.678404 5.140082 19 C 4.008257 5.188078 6.721105 4.313175 2.408530 20 H 4.452019 6.066084 7.283753 4.593219 3.260938 21 H 4.312998 5.386054 7.210898 5.181761 2.670541 22 H 4.587673 5.182975 6.823766 4.300357 2.719788 11 12 13 14 15 11 O 0.000000 12 O 2.263527 0.000000 13 O 4.006293 5.005226 0.000000 14 O 3.404220 3.403954 2.264881 0.000000 15 C 2.667592 1.452475 5.483245 3.743073 0.000000 16 H 3.713722 1.995022 6.312476 4.358126 1.095136 17 H 2.734965 2.086658 4.828481 3.052864 1.094112 18 H 2.588604 2.095752 5.979437 4.522171 1.094655 19 C 4.262543 4.419164 2.685219 1.453352 4.315395 20 H 4.674728 4.359319 3.730668 2.004956 4.058301 21 H 5.148050 5.379107 2.603458 2.095954 5.386065 22 H 3.946193 4.553630 2.757793 2.083235 4.264152 16 17 18 19 20 16 H 0.000000 17 H 1.814596 0.000000 18 H 1.819710 1.801252 0.000000 19 C 4.883047 3.356605 5.030609 0.000000 20 H 4.407196 3.087464 4.878138 1.094579 0.000000 21 H 5.925318 4.447053 6.113056 1.095416 1.813985 22 H 4.982456 3.249863 4.768087 1.094599 1.815878 21 22 21 H 0.000000 22 H 1.804380 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 -1.505690 1.157955 -0.572775 2 6 0 0.605039 1.255967 -0.616734 3 6 0 0.198142 2.370436 0.176123 4 6 0 -1.166163 2.451482 -0.080962 5 1 0 -2.142524 1.060708 -1.460092 6 1 0 0.478888 1.209657 -1.701907 7 1 0 0.811678 2.908328 0.880925 8 1 0 -1.817940 3.306983 -0.052154 9 6 0 -1.478938 -0.064771 0.266646 10 6 0 1.677123 0.367081 -0.094771 11 8 0 -1.202322 -0.233852 1.431101 12 8 0 -1.930866 -1.106063 -0.526455 13 8 0 2.619133 0.643724 0.608469 14 8 0 1.467128 -0.909582 -0.570433 15 6 0 -1.892907 -2.426406 0.077645 16 1 0 -2.324807 -3.053200 -0.709702 17 1 0 -0.854120 -2.695452 0.291226 18 1 0 -2.492224 -2.435132 0.993621 19 6 0 2.390131 -1.933441 -0.109987 20 1 0 2.075916 -2.817043 -0.674453 21 1 0 3.418573 -1.641550 -0.348826 22 1 0 2.261562 -2.066944 0.968806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1017165 0.9070656 0.5735680 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 429.1673847220 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 -0.001672 -0.002571 0.029809 Ang= -3.43 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) = -0.150524840278 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9962 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 0.001461948 -0.001099499 0.001642127 2 6 0.000309873 0.001665566 0.002451633 3 6 -0.006016283 -0.002575916 -0.002283305 4 6 0.003841213 -0.001056982 -0.000158390 5 1 0.000188771 0.000480674 0.000116003 6 1 -0.000392374 0.000510161 0.000207670 7 1 -0.000089139 0.000324911 -0.000471854 8 1 -0.000094363 -0.000129575 0.000103222 9 6 0.000662541 0.001251103 -0.001124770 10 6 0.000008263 0.000811212 0.000222161 11 8 0.000454849 0.000892278 -0.000399287 12 8 0.001077259 -0.000562364 0.000476072 13 8 -0.000182179 -0.000116708 0.000100311 14 8 -0.000498100 -0.000477570 -0.000749457 15 6 -0.001133224 0.000019616 -0.000805267 16 1 -0.000273148 -0.000344874 0.000469450 17 1 0.000406409 -0.000033377 -0.000085102 18 1 -0.000136818 0.000119291 -0.000092579 19 6 0.000462161 0.000094412 -0.000087857 20 1 -0.000220274 0.000485694 -0.000122025 21 1 -0.000144265 0.000096795 0.000341815 22 1 0.000306880 -0.000354847 0.000249430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006016283 RMS 0.001177011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006123347 RMS 0.001079509 Search for a saddle point. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.38910 0.00006 0.00040 0.00186 0.00575 Eigenvalues --- 0.01158 0.01491 0.01785 0.02221 0.03187 Eigenvalues --- 0.03817 0.04731 0.05312 0.06008 0.06012 Eigenvalues --- 0.06036 0.06041 0.06251 0.08415 0.08893 Eigenvalues --- 0.09048 0.09455 0.10828 0.11165 0.11339 Eigenvalues --- 0.12053 0.13085 0.13397 0.14172 0.14300 Eigenvalues --- 0.14734 0.14843 0.14926 0.16799 0.17536 Eigenvalues --- 0.18281 0.21278 0.21503 0.24685 0.25661 Eigenvalues --- 0.25882 0.25893 0.26089 0.26288 0.26307 Eigenvalues --- 0.27673 0.27692 0.28358 0.29316 0.34220 Eigenvalues --- 0.35871 0.37439 0.38518 0.41173 0.50049 Eigenvalues --- 0.50167 0.57145 0.61101 0.92274 0.92778 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47338 0.45479 -0.27137 -0.24634 -0.23935 D9 A11 D4 A8 D10 1 -0.22496 -0.21920 -0.21899 -0.20721 -0.16597 RFO step: Lambda0=2.338698737D-05 Lambda=-4.77498730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09730526 RMS(Int)= 0.00687061 Iteration 2 RMS(Cart)= 0.00885437 RMS(Int)= 0.00004069 Iteration 3 RMS(Cart)= 0.00007154 RMS(Int)= 0.00001500 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69269 -0.00215 0.00000 -0.00104 -0.00104 2.69166 R2 2.07211 -0.00015 0.00000 -0.00043 -0.00043 2.07168 R3 2.80317 -0.00216 0.00000 -0.00503 -0.00503 2.79815 R4 2.69657 -0.00370 0.00000 -0.00849 -0.00849 2.68808 R5 2.06634 -0.00009 0.00000 0.00139 0.00139 2.06773 R6 2.81050 -0.00059 0.00000 -0.00228 -0.00228 2.80822 R7 2.62800 -0.00612 0.00000 -0.00998 -0.00998 2.61803 R8 2.03749 -0.00026 0.00000 0.00107 0.00107 2.03856 R9 2.03312 -0.00009 0.00000 -0.00044 -0.00044 2.03269 R10 2.28419 -0.00046 0.00000 -0.00023 -0.00023 2.28397 R11 2.61680 0.00052 0.00000 -0.00109 -0.00109 2.61571 R12 2.28216 -0.00010 0.00000 -0.00023 -0.00023 2.28193 R13 2.60496 0.00029 0.00000 0.00269 0.00269 2.60765 R14 2.74478 0.00026 0.00000 -0.00076 -0.00076 2.74402 R15 2.74644 -0.00003 0.00000 -0.00045 -0.00045 2.74599 R16 2.06951 0.00000 0.00000 -0.00106 -0.00106 2.06845 R17 2.06757 0.00035 0.00000 0.00124 0.00124 2.06881 R18 2.06860 -0.00001 0.00000 0.00124 0.00124 2.06984 R19 2.06846 -0.00013 0.00000 0.00023 0.00023 2.06869 R20 2.07004 -0.00025 0.00000 0.00005 0.00005 2.07008 R21 2.06849 0.00027 0.00000 -0.00005 -0.00005 2.06845 A1 2.09232 -0.00009 0.00000 -0.00362 -0.00362 2.08870 A2 2.15157 -0.00093 0.00000 -0.00280 -0.00280 2.14877 A3 1.97718 0.00101 0.00000 0.00656 0.00656 1.98375 A4 2.15507 -0.00083 0.00000 -0.00547 -0.00548 2.14959 A5 2.06841 0.00030 0.00000 0.00266 0.00266 2.07107 A6 1.98903 0.00050 0.00000 0.00360 0.00360 1.99264 A7 1.79522 -0.00071 0.00000 0.00779 0.00773 1.80294 A8 2.20257 0.00047 0.00000 -0.00062 -0.00068 2.20189 A9 2.27840 0.00026 0.00000 -0.00480 -0.00487 2.27353 A10 1.81797 -0.00363 0.00000 -0.00620 -0.00621 1.81176 A11 2.19782 0.00166 0.00000 0.00152 0.00151 2.19932 A12 2.25972 0.00196 0.00000 0.00557 0.00557 2.26529 A13 2.29773 -0.00142 0.00000 -0.00905 -0.00905 2.28868 A14 1.86487 0.00057 0.00000 0.00558 0.00558 1.87044 A15 2.11912 0.00083 0.00000 0.00341 0.00341 2.12252 A16 2.25201 0.00011 0.00000 0.00463 0.00463 2.25664 A17 1.89928 0.00004 0.00000 -0.00257 -0.00258 1.89670 A18 2.13165 -0.00016 0.00000 -0.00214 -0.00214 2.12951 A19 2.02286 0.00164 0.00000 0.00754 0.00754 2.03040 A20 2.03351 -0.00049 0.00000 -0.00034 -0.00034 2.03317 A21 1.78335 0.00100 0.00000 0.00645 0.00645 1.78980 A22 1.90661 -0.00039 0.00000 -0.00896 -0.00895 1.89766 A23 1.91873 -0.00032 0.00000 0.00457 0.00457 1.92330 A24 1.95416 -0.00001 0.00000 0.00172 0.00173 1.95589 A25 1.96180 -0.00041 0.00000 -0.00547 -0.00548 1.95632 A26 1.93318 0.00016 0.00000 0.00182 0.00183 1.93501 A27 1.79569 -0.00090 0.00000 0.00017 0.00016 1.79585 A28 1.91714 0.00001 0.00000 0.00611 0.00611 1.92324 A29 1.90029 0.00077 0.00000 -0.00582 -0.00582 1.89448 A30 1.95215 0.00031 0.00000 0.00234 0.00234 1.95449 A31 1.95635 0.00013 0.00000 0.00109 0.00109 1.95744 A32 1.93656 -0.00034 0.00000 -0.00363 -0.00363 1.93293 D1 -2.35255 -0.00022 0.00000 -0.00787 -0.00787 -2.36042 D2 0.66628 -0.00017 0.00000 -0.00044 -0.00045 0.66583 D3 1.18561 -0.00042 0.00000 -0.00974 -0.00973 1.17588 D4 -2.07875 -0.00036 0.00000 -0.00231 -0.00231 -2.08106 D5 0.00693 0.00011 0.00000 0.03314 0.03313 0.04006 D6 3.08918 -0.00010 0.00000 0.03207 0.03207 3.12124 D7 -2.76146 0.00012 0.00000 0.03331 0.03331 -2.72815 D8 0.32079 -0.00009 0.00000 0.03224 0.03225 0.35303 D9 1.03247 -0.00018 0.00000 -0.00742 -0.00744 1.02503 D10 -2.22527 -0.00001 0.00000 0.01191 0.01193 -2.21334 D11 -2.52850 -0.00014 0.00000 -0.00424 -0.00426 -2.53276 D12 0.49695 0.00004 0.00000 0.01509 0.01511 0.51206 D13 -0.55366 0.00029 0.00000 0.11657 0.11657 -0.43709 D14 2.61155 0.00061 0.00000 0.12042 0.12042 2.73197 D15 2.20712 0.00002 0.00000 0.11734 0.11734 2.32446 D16 -0.91086 0.00034 0.00000 0.12119 0.12120 -0.78966 D17 0.35219 -0.00015 0.00000 -0.00042 -0.00043 0.35176 D18 -2.66058 -0.00015 0.00000 -0.00777 -0.00779 -2.66838 D19 -2.66603 -0.00035 0.00000 -0.02142 -0.02139 -2.68743 D20 0.60438 -0.00036 0.00000 -0.02877 -0.02876 0.57563 D21 3.06669 0.00072 0.00000 0.03446 0.03446 3.10116 D22 -0.12685 0.00044 0.00000 0.03300 0.03300 -0.09386 D23 -3.09374 -0.00031 0.00000 -0.01171 -0.01170 -3.10544 D24 0.06952 -0.00002 0.00000 -0.00829 -0.00829 0.06122 D25 3.10504 -0.00024 0.00000 -0.05490 -0.05489 3.05016 D26 -1.10599 0.00010 0.00000 -0.05352 -0.05353 -1.15952 D27 1.01870 -0.00016 0.00000 -0.05412 -0.05414 0.96456 D28 -3.06505 0.00013 0.00000 0.08377 0.08376 -2.98129 D29 -0.98393 0.00002 0.00000 0.08941 0.08942 -0.89451 D30 1.13989 0.00010 0.00000 0.08506 0.08505 1.22494 Item Value Threshold Converged? Maximum Force 0.006123 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.434359 0.001800 NO RMS Displacement 0.100750 0.001200 NO Predicted change in Energy=-2.502606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108955 1.658972 -0.426653 2 6 0 0.884182 1.021573 -0.688705 3 6 0 0.968040 2.195590 0.110090 4 6 0 -0.296430 2.749978 -0.004373 5 1 0 -1.833795 1.803612 -1.236301 6 1 0 0.631991 1.038723 -1.753303 7 1 0 1.805354 2.489695 0.723382 8 1 0 -0.608072 3.776279 0.076927 9 6 0 -1.403298 0.489502 0.432543 10 6 0 1.635800 -0.186879 -0.260860 11 8 0 -1.089307 0.241807 1.573081 12 8 0 -2.235408 -0.348681 -0.289246 13 8 0 2.626586 -0.268407 0.424609 14 8 0 1.035193 -1.299449 -0.813674 15 6 0 -2.609643 -1.595277 0.354548 16 1 0 -3.326837 -2.022570 -0.353372 17 1 0 -1.715687 -2.218239 0.460752 18 1 0 -3.063978 -1.395150 1.330886 19 6 0 1.610444 -2.587384 -0.464605 20 1 0 1.091454 -3.277254 -1.137732 21 1 0 2.691677 -2.578699 -0.640250 22 1 0 1.390155 -2.793382 0.587598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108920 0.000000 3 C 2.211325 1.422470 0.000000 4 C 1.424363 2.202166 1.385399 0.000000 5 H 1.096286 2.880771 3.133160 2.185577 0.000000 6 H 2.274995 1.094195 2.218896 2.617081 2.632954 7 H 3.241278 2.235605 1.078759 2.239391 4.189806 8 H 2.233264 3.225123 2.232444 1.075651 2.668030 9 C 1.480715 2.602472 2.939040 2.554566 2.167314 10 C 3.311848 1.486048 2.501933 3.524831 4.117236 11 O 2.451057 3.101350 3.192224 3.067236 3.299412 12 O 2.306176 3.430598 4.110336 3.666398 2.385492 13 O 4.288789 2.437107 2.986802 4.223589 5.191039 14 O 3.674155 2.329285 3.615681 4.338899 4.247198 15 C 3.667762 4.488106 5.218261 4.935688 3.832125 16 H 4.298619 5.206912 6.037685 5.664131 4.201000 17 H 4.023479 4.310099 5.177571 5.187853 4.366832 18 H 4.029729 5.050471 5.535424 5.159876 4.282041 19 C 5.042630 3.688123 4.860021 5.686424 5.633750 20 H 5.451033 4.327182 5.614652 6.287945 5.863616 21 H 5.696340 4.028815 5.131060 6.142306 6.327702 22 H 5.205547 4.054484 5.029517 5.824418 5.903627 6 7 8 9 10 6 H 0.000000 7 H 3.100979 0.000000 8 H 3.518766 2.810308 0.000000 9 C 3.036770 3.792204 3.400258 0.000000 10 C 2.176493 2.856839 4.566803 3.189737 0.000000 11 O 3.829200 3.762188 3.868147 1.208623 3.312601 12 O 3.505757 5.040789 4.449450 1.384173 3.874692 13 O 3.229598 2.893236 5.190702 4.100544 1.207548 14 O 2.551965 4.160926 5.408929 3.271030 1.379908 15 C 4.678588 6.026212 5.739074 2.409907 4.515097 16 H 5.196503 6.918043 6.418995 3.260087 5.292078 17 H 4.584914 5.884841 6.108059 2.725847 3.984924 18 H 5.394084 6.258712 5.860679 2.667731 5.107004 19 C 3.970739 5.217857 6.761012 4.399403 2.409269 20 H 4.383799 6.101729 7.356366 4.783095 3.258164 21 H 4.308937 5.322939 7.196419 5.228151 2.641896 22 H 4.554082 5.301107 6.885793 4.313322 2.752105 11 12 13 14 15 11 O 0.000000 12 O 2.265057 0.000000 13 O 3.922649 4.914776 0.000000 14 O 3.547615 3.446130 2.264713 0.000000 15 C 2.677894 1.452075 5.402184 3.838891 0.000000 16 H 3.720909 1.999308 6.255046 4.445457 1.094576 17 H 2.771543 2.080349 4.760094 3.167914 1.094768 18 H 2.576355 2.099155 5.871406 4.627256 1.095312 19 C 4.409664 4.453439 2.683449 1.453114 4.411850 20 H 4.948537 4.512702 3.721653 2.004966 4.330596 21 H 5.210559 5.419626 2.544722 2.100118 5.482767 22 H 4.041198 4.459834 2.816172 2.078797 4.181884 16 17 18 19 20 16 H 0.000000 17 H 1.815734 0.000000 18 H 1.816446 1.803468 0.000000 19 C 4.970728 3.472132 5.147371 0.000000 20 H 4.659480 3.399516 5.186907 1.094702 0.000000 21 H 6.050958 4.557082 6.197881 1.095441 1.815538 22 H 4.871303 3.161192 4.727244 1.094574 1.816622 21 22 21 H 0.000000 22 H 1.802126 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 -1.597733 1.020858 -0.608308 2 6 0 0.495532 1.277339 -0.609673 3 6 0 -0.015257 2.368055 0.147198 4 6 0 -1.371147 2.345510 -0.136325 5 1 0 -2.211564 0.860853 -1.502429 6 1 0 0.391941 1.202311 -1.696367 7 1 0 0.541594 2.976359 0.842615 8 1 0 -2.088745 3.146796 -0.132114 9 6 0 -1.482191 -0.176429 0.255216 10 6 0 1.622789 0.487200 -0.049931 11 8 0 -1.236369 -0.286122 1.433481 12 8 0 -1.794766 -1.275415 -0.526104 13 8 0 2.465273 0.817275 0.749720 14 8 0 1.612165 -0.766784 -0.625739 15 6 0 -1.692679 -2.573160 0.117292 16 1 0 -2.074279 -3.251033 -0.652752 17 1 0 -0.641126 -2.767475 0.351805 18 1 0 -2.305248 -2.594429 1.025045 19 6 0 2.623229 -1.701678 -0.161775 20 1 0 2.525150 -2.535869 -0.863827 21 1 0 3.615490 -1.240019 -0.209526 22 1 0 2.381126 -1.995298 0.864512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0985324 0.8963572 0.5747165 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 428.7846330321 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999005 0.001561 0.006719 -0.044067 Ang= 5.11 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) = -0.150740508826 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9962 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 -0.000589664 -0.000173293 0.000061259 2 6 0.000467165 -0.000844186 -0.000348758 3 6 0.000947131 0.000628268 0.000250457 4 6 -0.000500428 0.000755473 -0.000118088 5 1 0.000103812 -0.000080045 -0.000125688 6 1 -0.000126156 -0.000057245 -0.000063800 7 1 0.000057416 -0.000158457 0.000224334 8 1 -0.000119449 0.000047996 0.000031234 9 6 -0.000250831 -0.000163546 0.000181962 10 6 -0.000089460 -0.000052369 -0.000115502 11 8 0.000071875 -0.000183499 0.000088475 12 8 -0.000051004 0.000240426 -0.000026883 13 8 -0.000070974 0.000034882 0.000010921 14 8 -0.000089898 -0.000043641 -0.000538035 15 6 0.000210015 -0.000049350 0.000134892 16 1 -0.000087883 -0.000034416 -0.000056095 17 1 -0.000158464 -0.000335288 0.000110318 18 1 0.000230159 0.000266078 -0.000268158 19 6 0.000070203 0.000137993 0.000416912 20 1 -0.000103188 0.000424412 -0.000064129 21 1 -0.000129536 0.000098910 0.000032069 22 1 0.000209160 -0.000459102 0.000182301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947131 RMS 0.000287803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157360 RMS 0.000278450 Search for a saddle point. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.38914 -0.00032 0.00040 0.00206 0.00589 Eigenvalues --- 0.01161 0.01488 0.01783 0.02215 0.03189 Eigenvalues --- 0.03820 0.04732 0.05310 0.06007 0.06012 Eigenvalues --- 0.06036 0.06042 0.06255 0.08417 0.08904 Eigenvalues --- 0.09049 0.09458 0.10827 0.11165 0.11342 Eigenvalues --- 0.12053 0.13092 0.13397 0.14183 0.14311 Eigenvalues --- 0.14735 0.14846 0.14928 0.16799 0.17537 Eigenvalues --- 0.18285 0.21279 0.21503 0.24683 0.25661 Eigenvalues --- 0.25883 0.25896 0.26088 0.26289 0.26308 Eigenvalues --- 0.27673 0.27692 0.28359 0.29315 0.34224 Eigenvalues --- 0.35873 0.37439 0.38519 0.41184 0.50049 Eigenvalues --- 0.50169 0.57146 0.61164 0.92275 0.92778 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47317 0.45433 -0.27123 -0.24648 -0.23999 D9 A11 D4 A8 D10 1 -0.22525 -0.21937 -0.21883 -0.20758 -0.16536 RFO step: Lambda0=2.419281191D-07 Lambda=-4.54113529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10652700 RMS(Int)= 0.04172840 Iteration 2 RMS(Cart)= 0.07582743 RMS(Int)= 0.00745694 Iteration 3 RMS(Cart)= 0.00870261 RMS(Int)= 0.00006483 Iteration 4 RMS(Cart)= 0.00009812 RMS(Int)= 0.00002116 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69166 0.00066 0.00000 0.00276 0.00276 2.69442 R2 2.07168 0.00001 0.00000 0.00057 0.00057 2.07225 R3 2.79815 0.00031 0.00000 0.00301 0.00301 2.80115 R4 2.68808 0.00089 0.00000 0.00585 0.00585 2.69392 R5 2.06773 0.00009 0.00000 0.00105 0.00105 2.06877 R6 2.80822 -0.00024 0.00000 -0.00325 -0.00325 2.80497 R7 2.61803 0.00116 0.00000 0.00807 0.00807 2.62609 R8 2.03856 0.00013 0.00000 0.00078 0.00078 2.03934 R9 2.03269 0.00008 0.00000 0.00037 0.00037 2.03306 R10 2.28397 0.00014 0.00000 0.00033 0.00033 2.28430 R11 2.61571 -0.00008 0.00000 -0.00058 -0.00058 2.61513 R12 2.28193 -0.00005 0.00000 -0.00006 -0.00006 2.28187 R13 2.60765 -0.00012 0.00000 0.00011 0.00011 2.60776 R14 2.74402 0.00005 0.00000 0.00126 0.00126 2.74528 R15 2.74599 -0.00002 0.00000 -0.00011 -0.00011 2.74588 R16 2.06845 0.00011 0.00000 0.00109 0.00109 2.06954 R17 2.06881 0.00007 0.00000 -0.00154 -0.00154 2.06727 R18 2.06984 -0.00029 0.00000 0.00078 0.00078 2.07062 R19 2.06869 -0.00018 0.00000 -0.00066 -0.00066 2.06803 R20 2.07008 -0.00013 0.00000 0.00034 0.00034 2.07043 R21 2.06845 0.00022 0.00000 0.00039 0.00039 2.06884 A1 2.08870 -0.00015 0.00000 -0.00075 -0.00076 2.08795 A2 2.14877 0.00033 0.00000 0.00536 0.00536 2.15412 A3 1.98375 -0.00015 0.00000 -0.00219 -0.00220 1.98155 A4 2.14959 0.00000 0.00000 -0.00043 -0.00046 2.14914 A5 2.07107 0.00009 0.00000 0.00376 0.00373 2.07481 A6 1.99264 -0.00005 0.00000 0.00123 0.00121 1.99384 A7 1.80294 0.00016 0.00000 -0.00163 -0.00172 1.80122 A8 2.20189 -0.00016 0.00000 -0.00274 -0.00283 2.19906 A9 2.27353 -0.00001 0.00000 0.00211 0.00202 2.27555 A10 1.81176 0.00035 0.00000 0.00075 0.00075 1.81251 A11 2.19932 -0.00025 0.00000 -0.00426 -0.00426 2.19507 A12 2.26529 -0.00009 0.00000 0.00331 0.00331 2.26860 A13 2.28868 0.00026 0.00000 0.00759 0.00759 2.29626 A14 1.87044 -0.00025 0.00000 -0.00941 -0.00941 1.86103 A15 2.12252 -0.00001 0.00000 0.00174 0.00174 2.12426 A16 2.25664 -0.00003 0.00000 0.00151 0.00151 2.25815 A17 1.89670 -0.00002 0.00000 -0.00234 -0.00234 1.89436 A18 2.12951 0.00005 0.00000 0.00092 0.00092 2.13043 A19 2.03040 -0.00010 0.00000 0.00514 0.00514 2.03554 A20 2.03317 -0.00022 0.00000 0.00062 0.00062 2.03379 A21 1.78980 0.00000 0.00000 0.01033 0.01032 1.80011 A22 1.89766 0.00071 0.00000 -0.01265 -0.01265 1.88501 A23 1.92330 -0.00066 0.00000 0.00533 0.00532 1.92862 A24 1.95589 -0.00012 0.00000 -0.00369 -0.00368 1.95221 A25 1.95632 0.00010 0.00000 -0.00066 -0.00070 1.95562 A26 1.93501 -0.00003 0.00000 0.00157 0.00158 1.93658 A27 1.79585 -0.00075 0.00000 -0.01009 -0.01009 1.78577 A28 1.92324 -0.00021 0.00000 0.00214 0.00213 1.92538 A29 1.89448 0.00094 0.00000 0.00839 0.00839 1.90286 A30 1.95449 0.00015 0.00000 0.00186 0.00186 1.95635 A31 1.95744 0.00002 0.00000 0.00012 0.00013 1.95757 A32 1.93293 -0.00016 0.00000 -0.00243 -0.00245 1.93049 D1 -2.36042 0.00004 0.00000 0.00894 0.00894 -2.35148 D2 0.66583 0.00014 0.00000 0.00758 0.00759 0.67342 D3 1.17588 -0.00002 0.00000 0.00203 0.00203 1.17791 D4 -2.08106 0.00008 0.00000 0.00068 0.00068 -2.08039 D5 0.04006 -0.00001 0.00000 -0.03216 -0.03216 0.00790 D6 3.12124 -0.00010 0.00000 -0.03397 -0.03397 3.08727 D7 -2.72815 -0.00006 0.00000 -0.03886 -0.03886 -2.76701 D8 0.35303 -0.00015 0.00000 -0.04067 -0.04067 0.31236 D9 1.02503 0.00000 0.00000 -0.00394 -0.00396 1.02107 D10 -2.21334 -0.00008 0.00000 -0.02638 -0.02635 -2.23969 D11 -2.53276 0.00010 0.00000 0.00935 0.00933 -2.52344 D12 0.51206 0.00002 0.00000 -0.01309 -0.01306 0.49899 D13 -0.43709 -0.00002 0.00000 0.03258 0.03257 -0.40452 D14 2.73197 -0.00003 0.00000 0.02905 0.02904 2.76102 D15 2.32446 0.00008 0.00000 0.04426 0.04426 2.36872 D16 -0.78966 0.00007 0.00000 0.04073 0.04074 -0.74893 D17 0.35176 0.00009 0.00000 0.00087 0.00085 0.35260 D18 -2.66838 0.00001 0.00000 0.00301 0.00299 -2.66538 D19 -2.68743 0.00019 0.00000 0.02502 0.02503 -2.66239 D20 0.57563 0.00010 0.00000 0.02716 0.02718 0.60281 D21 3.10116 0.00019 0.00000 0.01971 0.01970 3.12086 D22 -0.09386 0.00013 0.00000 0.01841 0.01841 -0.07545 D23 -3.10544 -0.00003 0.00000 0.00714 0.00714 -3.09830 D24 0.06122 -0.00003 0.00000 0.00391 0.00391 0.06513 D25 3.05016 -0.00023 0.00000 -0.40087 -0.40082 2.64934 D26 -1.15952 -0.00005 0.00000 -0.40540 -0.40541 -1.56493 D27 0.96456 -0.00004 0.00000 -0.40824 -0.40828 0.55629 D28 -2.98129 0.00017 0.00000 0.13824 0.13823 -2.84306 D29 -0.89451 -0.00017 0.00000 0.13584 0.13583 -0.75868 D30 1.22494 0.00011 0.00000 0.13950 0.13952 1.36446 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.684705 0.001800 NO RMS Displacement 0.172648 0.001200 NO Predicted change in Energy=-2.852158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106406 1.637239 -0.444815 2 6 0 0.900249 1.020433 -0.687119 3 6 0 0.965119 2.207603 0.099424 4 6 0 -0.309691 2.745103 -0.031463 5 1 0 -1.821495 1.760487 -1.266983 6 1 0 0.650929 1.021711 -1.753099 7 1 0 1.788971 2.507256 0.728778 8 1 0 -0.638629 3.767495 0.031461 9 6 0 -1.398480 0.472324 0.424036 10 6 0 1.651205 -0.178699 -0.238374 11 8 0 -1.074491 0.218222 1.560546 12 8 0 -2.249698 -0.351651 -0.291212 13 8 0 2.615415 -0.252625 0.484764 14 8 0 1.083989 -1.294470 -0.819431 15 6 0 -2.657453 -1.586340 0.356658 16 1 0 -3.639161 -1.786963 -0.085335 17 1 0 -1.928754 -2.360319 0.098422 18 1 0 -2.715382 -1.449128 1.442216 19 6 0 1.654669 -2.579015 -0.451137 20 1 0 1.279420 -3.236399 -1.241481 21 1 0 2.748809 -2.522152 -0.447404 22 1 0 1.280333 -2.865754 0.536891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113249 0.000000 3 C 2.216467 1.425563 0.000000 4 C 1.425825 2.206427 1.389668 0.000000 5 H 1.096587 2.879550 3.135634 2.186672 0.000000 6 H 2.275677 1.094749 2.221912 2.618568 2.625829 7 H 3.243062 2.237238 1.079171 2.244753 4.192397 8 H 2.232408 3.229682 2.238278 1.075846 2.667061 9 C 1.482307 2.611368 2.950113 2.560950 2.167452 10 C 3.308272 1.484327 2.505846 3.526548 4.108300 11 O 2.456847 3.097602 3.201956 3.082943 3.306284 12 O 2.299216 3.458543 4.127642 3.663466 2.365716 13 O 4.276406 2.436346 2.987422 4.220083 5.177587 14 O 3.678734 2.325950 3.622560 4.345272 4.239682 15 C 3.666002 4.532326 5.251971 4.942067 3.812648 16 H 4.274253 5.371206 6.098368 5.623869 4.157476 17 H 4.117260 4.477702 5.407441 5.357571 4.342450 18 H 3.959211 4.868838 5.359185 5.054765 4.294231 19 C 5.039878 3.685223 4.867269 5.690436 5.619662 20 H 5.484449 4.309490 5.615512 6.306170 5.880917 21 H 5.671262 4.003067 5.084403 6.105030 6.316675 22 H 5.190107 4.092080 5.101930 5.859430 5.854691 6 7 8 9 10 6 H 0.000000 7 H 3.108326 0.000000 8 H 3.519509 2.822710 0.000000 9 C 3.040036 3.793897 3.404356 0.000000 10 C 2.176218 2.858097 4.570405 3.187977 0.000000 11 O 3.821375 3.759113 3.889141 1.208797 3.289845 12 O 3.526595 5.052185 4.434752 1.383867 3.905092 13 O 3.239006 2.891279 5.191883 4.079288 1.207515 14 O 2.534556 4.164981 5.414325 3.290961 1.379966 15 C 4.711518 6.055302 5.731052 2.414053 4.571657 16 H 5.392120 6.969054 6.314178 3.222498 5.531537 17 H 4.639075 6.157281 6.262508 2.900187 4.205829 18 H 5.258054 6.037480 5.789325 2.542223 4.848242 19 C 3.958261 5.223063 6.765375 4.404352 2.409729 20 H 4.334542 6.093532 7.372504 4.868236 3.239440 21 H 4.320289 5.253535 7.159867 5.189055 2.596189 22 H 4.555501 5.400441 6.923718 4.281535 2.821142 11 12 13 14 15 11 O 0.000000 12 O 2.266025 0.000000 13 O 3.872262 4.927602 0.000000 14 O 3.551276 3.504481 2.265310 0.000000 15 C 2.685434 1.452741 5.440436 3.932781 0.000000 16 H 3.647907 2.008262 6.465209 4.805163 1.095152 17 H 3.084873 2.071126 5.024052 3.324922 1.093953 18 H 2.342345 2.103827 5.546686 4.424273 1.095727 19 C 4.395420 4.497867 2.685336 1.453056 4.498037 20 H 5.032559 4.656119 3.696986 1.996849 4.558039 21 H 5.114599 5.451654 2.457128 2.101721 5.545262 22 H 4.012976 4.412209 2.934894 2.084968 4.144339 16 17 18 19 20 16 H 0.000000 17 H 1.813283 0.000000 18 H 1.816841 1.804116 0.000000 19 C 5.365240 3.631910 4.894771 0.000000 20 H 5.256422 3.585420 5.133713 1.094354 0.000000 21 H 6.440322 4.712081 5.880427 1.095622 1.816539 22 H 5.074680 3.278104 4.334996 1.094781 1.816587 21 22 21 H 0.000000 22 H 1.800922 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 -1.541462 1.083029 -0.607659 2 6 0 0.564583 1.257365 -0.608928 3 6 0 0.096169 2.374707 0.142314 4 6 0 -1.263313 2.402504 -0.144415 5 1 0 -2.153157 0.941776 -1.506759 6 1 0 0.455178 1.178437 -1.695332 7 1 0 0.673673 2.951241 0.848507 8 1 0 -1.951831 3.229157 -0.150085 9 6 0 -1.478673 -0.117114 0.260067 10 6 0 1.649555 0.417189 -0.043094 11 8 0 -1.214930 -0.246081 1.432670 12 8 0 -1.877790 -1.189687 -0.517995 13 8 0 2.483983 0.697792 0.783396 14 8 0 1.605000 -0.822561 -0.647529 15 6 0 -1.870800 -2.494967 0.119697 16 1 0 -2.651755 -3.040266 -0.420782 17 1 0 -0.883321 -2.940405 -0.032628 18 1 0 -2.098159 -2.401627 1.187504 19 6 0 2.564439 -1.807983 -0.178711 20 1 0 2.551169 -2.548447 -0.984408 21 1 0 3.551971 -1.349395 -0.056786 22 1 0 2.213128 -2.224550 0.770815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0984486 0.8853167 0.5717180 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 428.2035572720 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.001787 -0.001515 0.023683 Ang= -2.73 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) = -0.150647004325 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9962 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 0.001217006 0.000562163 0.000859978 2 6 -0.000434019 0.002706490 0.000896283 3 6 -0.003458700 -0.001883874 -0.000730218 4 6 0.001954045 -0.002388583 -0.000383423 5 1 -0.000133878 0.000214892 0.000248969 6 1 0.000090545 0.000190719 0.000248353 7 1 -0.000196907 0.000327302 -0.000577033 8 1 0.000386617 -0.000162162 0.000035376 9 6 0.000656515 0.000912794 -0.000996249 10 6 -0.000090045 -0.000008623 0.000541106 11 8 0.000055821 0.000579798 -0.000288374 12 8 0.000104194 -0.001116742 0.000058260 13 8 0.000279173 -0.000007775 -0.000030111 14 8 -0.000015508 -0.000021911 0.000906599 15 6 -0.000782129 0.000415034 -0.000300209 16 1 0.000177797 -0.000015415 0.000191949 17 1 0.000452386 0.000652126 -0.000354199 18 1 -0.000489126 -0.000659526 0.000779725 19 6 0.000167144 -0.000194159 -0.000840511 20 1 0.000124238 -0.000781229 0.000037504 21 1 0.000243700 -0.000269792 0.000034451 22 1 -0.000308867 0.000948470 -0.000338228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458700 RMS 0.000854778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003676762 RMS 0.000752112 Search for a saddle point. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38964 -0.00027 0.00043 0.00204 0.00557 Eigenvalues --- 0.01190 0.01484 0.01779 0.02208 0.03191 Eigenvalues --- 0.03819 0.04733 0.05302 0.06009 0.06016 Eigenvalues --- 0.06036 0.06042 0.06277 0.08426 0.08888 Eigenvalues --- 0.09038 0.09446 0.10815 0.11164 0.11348 Eigenvalues --- 0.12052 0.13088 0.13397 0.14236 0.14316 Eigenvalues --- 0.14742 0.14863 0.14915 0.16797 0.17537 Eigenvalues --- 0.18305 0.21300 0.21508 0.24679 0.25661 Eigenvalues --- 0.25877 0.25910 0.26090 0.26286 0.26308 Eigenvalues --- 0.27673 0.27693 0.28363 0.29304 0.34229 Eigenvalues --- 0.35878 0.37438 0.38524 0.41215 0.50065 Eigenvalues --- 0.50178 0.57149 0.61158 0.92274 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47321 0.45469 -0.27048 -0.24695 -0.23957 D9 A11 D4 A8 D10 1 -0.22518 -0.21878 -0.21814 -0.20656 -0.16571 RFO step: Lambda0=5.755826374D-08 Lambda=-2.84293474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13108884 RMS(Int)= 0.04297585 Iteration 2 RMS(Cart)= 0.07805444 RMS(Int)= 0.00760836 Iteration 3 RMS(Cart)= 0.00866364 RMS(Int)= 0.00008868 Iteration 4 RMS(Cart)= 0.00009329 RMS(Int)= 0.00006738 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69442 -0.00196 0.00000 -0.00245 -0.00245 2.69197 R2 2.07225 -0.00008 0.00000 0.00019 0.00019 2.07244 R3 2.80115 -0.00117 0.00000 -0.00542 -0.00542 2.79573 R4 2.69392 -0.00294 0.00000 -0.00521 -0.00521 2.68871 R5 2.06877 -0.00026 0.00000 -0.00116 -0.00116 2.06762 R6 2.80497 0.00057 0.00000 0.00428 0.00428 2.80925 R7 2.62609 -0.00368 0.00000 -0.01353 -0.01353 2.61256 R8 2.03934 -0.00040 0.00000 -0.00148 -0.00148 2.03786 R9 2.03306 -0.00027 0.00000 -0.00068 -0.00068 2.03238 R10 2.28430 -0.00038 0.00000 -0.00035 -0.00035 2.28394 R11 2.61513 0.00057 0.00000 0.00113 0.00113 2.61625 R12 2.28187 0.00021 0.00000 0.00019 0.00019 2.28207 R13 2.60776 0.00026 0.00000 -0.00106 -0.00106 2.60670 R14 2.74528 -0.00001 0.00000 -0.00366 -0.00366 2.74162 R15 2.74588 0.00007 0.00000 0.00020 0.00020 2.74608 R16 2.06954 -0.00023 0.00000 -0.00107 -0.00107 2.06847 R17 2.06727 -0.00008 0.00000 0.00134 0.00134 2.06861 R18 2.07062 0.00072 0.00000 0.00157 0.00157 2.07219 R19 2.06803 0.00040 0.00000 0.00101 0.00101 2.06904 R20 2.07043 0.00023 0.00000 0.00315 0.00315 2.07358 R21 2.06884 -0.00045 0.00000 -0.00195 -0.00195 2.06689 A1 2.08795 0.00020 0.00000 -0.00231 -0.00231 2.08563 A2 2.15412 -0.00070 0.00000 -0.00149 -0.00149 2.15263 A3 1.98155 0.00043 0.00000 0.00168 0.00167 1.98322 A4 2.14914 -0.00006 0.00000 0.00209 0.00209 2.15122 A5 2.07481 -0.00026 0.00000 -0.00470 -0.00470 2.07010 A6 1.99384 0.00024 0.00000 0.00150 0.00150 1.99534 A7 1.80122 0.00015 0.00000 -0.00159 -0.00172 1.79950 A8 2.19906 0.00011 0.00000 0.00427 0.00414 2.20320 A9 2.27555 -0.00021 0.00000 0.00075 0.00061 2.27616 A10 1.81251 -0.00019 0.00000 0.00057 0.00055 1.81306 A11 2.19507 0.00040 0.00000 0.00648 0.00647 2.20153 A12 2.26860 -0.00020 0.00000 -0.00582 -0.00584 2.26275 A13 2.29626 -0.00101 0.00000 -0.00742 -0.00742 2.28885 A14 1.86103 0.00085 0.00000 0.00826 0.00826 1.86929 A15 2.12426 0.00016 0.00000 -0.00087 -0.00087 2.12339 A16 2.25815 -0.00003 0.00000 -0.00021 -0.00022 2.25792 A17 1.89436 0.00009 0.00000 -0.00433 -0.00435 1.89001 A18 2.13043 -0.00006 0.00000 0.00430 0.00428 2.13471 A19 2.03554 0.00129 0.00000 0.00881 0.00881 2.04435 A20 2.03379 0.00045 0.00000 0.01098 0.01098 2.04476 A21 1.80011 0.00013 0.00000 -0.00731 -0.00731 1.79281 A22 1.88501 -0.00165 0.00000 0.00111 0.00110 1.88611 A23 1.92862 0.00162 0.00000 0.00892 0.00891 1.93753 A24 1.95221 0.00025 0.00000 0.00344 0.00344 1.95565 A25 1.95562 -0.00040 0.00000 -0.00531 -0.00529 1.95032 A26 1.93658 0.00005 0.00000 -0.00072 -0.00074 1.93584 A27 1.78577 0.00130 0.00000 0.01910 0.01899 1.80475 A28 1.92538 0.00059 0.00000 0.02484 0.02477 1.95015 A29 1.90286 -0.00185 0.00000 -0.04114 -0.04106 1.86180 A30 1.95635 -0.00025 0.00000 -0.00525 -0.00553 1.95082 A31 1.95757 0.00002 0.00000 0.00205 0.00212 1.95969 A32 1.93049 0.00021 0.00000 0.00084 0.00095 1.93144 D1 -2.35148 -0.00024 0.00000 -0.00674 -0.00677 -2.35824 D2 0.67342 -0.00021 0.00000 0.00292 0.00295 0.67637 D3 1.17791 -0.00011 0.00000 -0.00046 -0.00049 1.17742 D4 -2.08039 -0.00008 0.00000 0.00920 0.00923 -2.07116 D5 0.00790 0.00000 0.00000 0.00439 0.00439 0.01229 D6 3.08727 -0.00002 0.00000 0.00402 0.00402 3.09129 D7 -2.76701 0.00014 0.00000 0.01108 0.01108 -2.75593 D8 0.31236 0.00013 0.00000 0.01071 0.01072 0.32308 D9 1.02107 -0.00025 0.00000 0.00076 0.00074 1.02181 D10 -2.23969 0.00020 0.00000 0.02836 0.02838 -2.21131 D11 -2.52344 -0.00044 0.00000 -0.00226 -0.00229 -2.52572 D12 0.49899 0.00001 0.00000 0.02533 0.02535 0.52435 D13 -0.40452 -0.00002 0.00000 0.06953 0.06954 -0.33498 D14 2.76102 0.00023 0.00000 0.08062 0.08061 2.84163 D15 2.36872 -0.00025 0.00000 0.06706 0.06707 2.43579 D16 -0.74893 0.00000 0.00000 0.07814 0.07814 -0.67078 D17 0.35260 0.00024 0.00000 0.00022 0.00018 0.35279 D18 -2.66538 0.00015 0.00000 -0.01120 -0.01120 -2.67658 D19 -2.66239 -0.00028 0.00000 -0.02943 -0.02943 -2.69183 D20 0.60281 -0.00037 0.00000 -0.04085 -0.04081 0.56199 D21 3.12086 -0.00002 0.00000 0.01981 0.01981 3.14067 D22 -0.07545 -0.00009 0.00000 0.01916 0.01916 -0.05629 D23 -3.09830 -0.00015 0.00000 -0.01546 -0.01547 -3.11377 D24 0.06513 0.00007 0.00000 -0.00529 -0.00528 0.05985 D25 2.64934 0.00044 0.00000 0.19099 0.19098 2.84032 D26 -1.56493 0.00006 0.00000 0.19177 0.19176 -1.37317 D27 0.55629 0.00005 0.00000 0.19703 0.19705 0.75334 D28 -2.84306 -0.00039 0.00000 0.39402 0.39373 -2.44933 D29 -0.75868 0.00030 0.00000 0.40982 0.41014 -0.34854 D30 1.36446 -0.00027 0.00000 0.39995 0.39992 1.76438 Item Value Threshold Converged? Maximum Force 0.003677 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.861459 0.001800 NO RMS Displacement 0.196075 0.001200 NO Predicted change in Energy=-2.209668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107302 1.633807 -0.440259 2 6 0 0.882375 1.001354 -0.698603 3 6 0 0.968841 2.197216 0.067434 4 6 0 -0.296718 2.740072 -0.055013 5 1 0 -1.835817 1.754602 -1.251062 6 1 0 0.619490 0.986774 -1.760589 7 1 0 1.810621 2.513427 0.662697 8 1 0 -0.611981 3.766492 0.006182 9 6 0 -1.395562 0.488014 0.450136 10 6 0 1.634190 -0.195322 -0.237409 11 8 0 -1.056330 0.259796 1.587492 12 8 0 -2.259511 -0.351016 -0.232767 13 8 0 2.568483 -0.266339 0.524427 14 8 0 1.115381 -1.304073 -0.873229 15 6 0 -2.686772 -1.558051 0.449398 16 1 0 -3.566384 -1.862026 -0.126800 17 1 0 -1.877021 -2.291456 0.380848 18 1 0 -2.938818 -1.349883 1.496095 19 6 0 1.691516 -2.593998 -0.532866 20 1 0 1.735284 -3.114326 -1.495220 21 1 0 2.686138 -2.488457 -0.081606 22 1 0 0.999365 -3.072248 0.166056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103699 0.000000 3 C 2.210328 1.422805 0.000000 4 C 1.424529 2.197182 1.382507 0.000000 5 H 1.096689 2.874223 3.130566 2.184149 0.000000 6 H 2.267980 1.094137 2.220109 2.611988 2.622539 7 H 3.241067 2.236324 1.078388 2.237711 4.187457 8 H 2.234502 3.221150 2.228313 1.075488 2.669483 9 C 1.479439 2.602329 2.942488 2.556247 2.166136 10 C 3.301915 1.486594 2.501970 3.518268 4.107389 11 O 2.449955 3.087834 3.188336 3.070277 3.301429 12 O 2.304378 3.452152 4.123816 3.665921 2.376987 13 O 4.248832 2.438404 2.972676 4.193285 5.160855 14 O 3.709302 2.323743 3.628407 4.361033 4.267062 15 C 3.670718 4.539523 5.254658 4.943748 3.819601 16 H 4.285579 5.321406 6.089617 5.645810 4.163992 17 H 4.083426 4.429681 5.324033 5.291843 4.362959 18 H 4.000790 4.994650 5.467429 5.110221 4.289675 19 C 5.071123 3.689001 4.882453 5.712592 5.645193 20 H 5.633649 4.277952 5.589436 6.362169 6.043081 21 H 5.613545 3.976560 4.992680 6.019606 6.310250 22 H 5.191591 4.166000 5.270474 5.959174 5.774510 6 7 8 9 10 6 H 0.000000 7 H 3.101899 0.000000 8 H 3.516366 2.805384 0.000000 9 C 3.032574 3.798301 3.399928 0.000000 10 C 2.178772 2.859833 4.560766 3.181048 0.000000 11 O 3.813990 3.762115 3.872325 1.208611 3.282727 12 O 3.523148 5.056962 4.441320 1.384462 3.896816 13 O 3.254254 2.884541 5.162137 4.035867 1.207619 14 O 2.506251 4.173216 5.428422 3.356740 1.379405 15 C 4.721392 6.070335 5.731662 2.419422 4.582515 16 H 5.320382 6.977111 6.358175 3.250848 5.462244 17 H 4.643825 6.063418 6.199954 2.821711 4.135773 18 H 5.359805 6.178745 5.814749 2.617925 5.024983 19 C 3.934269 5.246841 6.786199 4.471592 2.417483 20 H 4.258455 6.027759 7.423578 5.153975 3.180077 21 H 4.378042 5.132189 7.071752 5.079607 2.527714 22 H 4.509094 5.666088 7.027827 4.300214 2.973632 11 12 13 14 15 11 O 0.000000 12 O 2.265851 0.000000 13 O 3.813948 4.887745 0.000000 14 O 3.635542 3.564885 2.267563 0.000000 15 C 2.694098 1.450804 5.412195 4.033636 0.000000 16 H 3.706926 2.000574 6.372355 4.773614 1.094588 17 H 2.939117 2.070780 4.887148 3.391475 1.094660 18 H 2.478544 2.109066 5.696365 4.695990 1.096557 19 C 4.493408 4.553201 2.702764 1.453163 4.605153 20 H 5.355457 5.018770 3.589460 2.012006 5.075245 21 H 4.934051 5.389894 2.306280 2.120545 5.478667 22 H 4.165199 4.264322 3.234762 2.054268 3.995083 16 17 18 19 20 16 H 0.000000 17 H 1.815507 0.000000 18 H 1.813814 1.804923 0.000000 19 C 5.324113 3.696060 5.206198 0.000000 20 H 5.616806 4.152769 5.823096 1.094888 0.000000 21 H 6.283987 4.590762 5.951943 1.097292 1.814976 22 H 4.732491 2.988205 4.499425 1.093750 1.817467 21 22 21 H 0.000000 22 H 1.802041 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 -1.548593 1.052302 -0.633322 2 6 0 0.545562 1.250180 -0.603199 3 6 0 0.055908 2.367977 0.128336 4 6 0 -1.291868 2.377957 -0.179436 5 1 0 -2.149634 0.898024 -1.537576 6 1 0 0.455538 1.158095 -1.689731 7 1 0 0.619586 2.973570 0.820034 8 1 0 -1.986313 3.199055 -0.194179 9 6 0 -1.486767 -0.134867 0.247331 10 6 0 1.633252 0.430592 -0.007240 11 8 0 -1.243032 -0.238323 1.426580 12 8 0 -1.855630 -1.228575 -0.517180 13 8 0 2.409134 0.711903 0.874357 14 8 0 1.677373 -0.778189 -0.670309 15 6 0 -1.868478 -2.521605 0.140652 16 1 0 -2.473974 -3.131082 -0.537607 17 1 0 -0.836208 -2.880226 0.204593 18 1 0 -2.320913 -2.451359 1.137048 19 6 0 2.657551 -1.749339 -0.214456 20 1 0 3.030022 -2.189995 -1.144976 21 1 0 3.461900 -1.275037 0.361831 22 1 0 2.117838 -2.474750 0.400992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0986299 0.8718612 0.5702582 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 427.7396076622 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.000962 0.007260 -0.009078 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) = -0.150523639368 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9962 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 -0.000127608 -0.000740010 -0.001589867 2 6 -0.000381193 -0.002207544 -0.000125708 3 6 0.002778235 0.000645598 -0.000012547 4 6 -0.001947480 0.002693505 0.001275942 5 1 0.000084980 -0.000123260 -0.000203696 6 1 0.000577784 0.000068678 -0.000406858 7 1 0.000211775 -0.000170583 0.000350233 8 1 -0.000516701 0.000168770 -0.000111069 9 6 -0.000649170 -0.001207719 0.001738749 10 6 -0.000168820 0.000544130 -0.000652426 11 8 -0.000408670 -0.000377556 -0.000004423 12 8 -0.000351443 0.001232803 -0.000452959 13 8 -0.000155937 -0.000119575 -0.000104975 14 8 0.000552075 0.000000640 0.000731951 15 6 0.000719031 -0.000378135 0.000701341 16 1 -0.000086709 -0.000123560 -0.000255675 17 1 -0.000218491 -0.000148110 0.000203577 18 1 0.000574154 0.000544981 -0.000576700 19 6 -0.000401627 -0.000158571 -0.000540709 20 1 0.000095955 -0.000513027 0.000355500 21 1 0.000044025 0.000502903 -0.000296879 22 1 -0.000224164 -0.000134359 -0.000022802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778235 RMS 0.000800673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003221553 RMS 0.000684066 Search for a saddle point. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38720 0.00022 0.00038 0.00202 0.00555 Eigenvalues --- 0.01192 0.01487 0.01777 0.02180 0.03189 Eigenvalues --- 0.03821 0.04733 0.05306 0.06000 0.06022 Eigenvalues --- 0.06033 0.06040 0.06212 0.08460 0.08907 Eigenvalues --- 0.09050 0.09456 0.10775 0.11158 0.11346 Eigenvalues --- 0.12050 0.13086 0.13415 0.14250 0.14312 Eigenvalues --- 0.14743 0.14852 0.14904 0.16797 0.17545 Eigenvalues --- 0.18335 0.21316 0.21509 0.24668 0.25660 Eigenvalues --- 0.25875 0.25906 0.26088 0.26281 0.26306 Eigenvalues --- 0.27672 0.27693 0.28364 0.29290 0.34234 Eigenvalues --- 0.35879 0.37436 0.38523 0.41225 0.50068 Eigenvalues --- 0.50179 0.57151 0.61147 0.92274 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 -0.47180 -0.45561 0.27078 0.24570 0.24104 D9 D4 A11 A8 D10 1 0.22391 0.21979 0.21958 0.20871 0.16926 RFO step: Lambda0=5.449139855D-06 Lambda=-3.24405852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11371291 RMS(Int)= 0.01974493 Iteration 2 RMS(Cart)= 0.03617336 RMS(Int)= 0.00150854 Iteration 3 RMS(Cart)= 0.00172793 RMS(Int)= 0.00001716 Iteration 4 RMS(Cart)= 0.00000376 RMS(Int)= 0.00001701 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69197 0.00141 0.00000 0.00034 0.00034 2.69231 R2 2.07244 0.00008 0.00000 -0.00046 -0.00046 2.07198 R3 2.79573 0.00125 0.00000 0.00296 0.00296 2.79870 R4 2.68871 0.00227 0.00000 0.00120 0.00120 2.68991 R5 2.06762 0.00026 0.00000 0.00018 0.00018 2.06779 R6 2.80925 -0.00039 0.00000 -0.00101 -0.00101 2.80825 R7 2.61256 0.00322 0.00000 0.00585 0.00585 2.61841 R8 2.03786 0.00031 0.00000 0.00045 0.00045 2.03830 R9 2.03238 0.00031 0.00000 0.00024 0.00024 2.03262 R10 2.28394 -0.00005 0.00000 0.00003 0.00003 2.28398 R11 2.61625 -0.00089 0.00000 -0.00052 -0.00052 2.61573 R12 2.28207 -0.00018 0.00000 0.00006 0.00006 2.28213 R13 2.60670 0.00011 0.00000 0.00009 0.00009 2.60679 R14 2.74162 -0.00017 0.00000 0.00207 0.00207 2.74369 R15 2.74608 -0.00004 0.00000 -0.00009 -0.00009 2.74599 R16 2.06847 0.00024 0.00000 0.00035 0.00035 2.06882 R17 2.06861 -0.00008 0.00000 -0.00034 -0.00034 2.06827 R18 2.07219 -0.00058 0.00000 -0.00153 -0.00153 2.07066 R19 2.06904 -0.00006 0.00000 -0.00045 -0.00045 2.06859 R20 2.07358 -0.00003 0.00000 -0.00157 -0.00157 2.07201 R21 2.06689 0.00019 0.00000 0.00098 0.00098 2.06787 A1 2.08563 0.00023 0.00000 0.00259 0.00259 2.08822 A2 2.15263 -0.00024 0.00000 -0.00224 -0.00224 2.15039 A3 1.98322 -0.00003 0.00000 -0.00082 -0.00082 1.98240 A4 2.15122 -0.00020 0.00000 -0.00118 -0.00119 2.15003 A5 2.07010 0.00060 0.00000 0.00094 0.00093 2.07103 A6 1.99534 -0.00043 0.00000 -0.00252 -0.00253 1.99280 A7 1.79950 -0.00022 0.00000 0.00119 0.00116 1.80066 A8 2.20320 -0.00002 0.00000 -0.00164 -0.00167 2.20154 A9 2.27616 0.00021 0.00000 -0.00073 -0.00076 2.27540 A10 1.81306 -0.00115 0.00000 -0.00061 -0.00063 1.81243 A11 2.20153 0.00014 0.00000 -0.00252 -0.00254 2.19899 A12 2.26275 0.00098 0.00000 0.00191 0.00189 2.26464 A13 2.28885 0.00083 0.00000 0.00207 0.00207 2.29092 A14 1.86929 -0.00042 0.00000 -0.00158 -0.00158 1.86771 A15 2.12339 -0.00040 0.00000 -0.00043 -0.00043 2.12296 A16 2.25792 0.00003 0.00000 -0.00155 -0.00155 2.25637 A17 1.89001 0.00024 0.00000 0.00446 0.00446 1.89447 A18 2.13471 -0.00026 0.00000 -0.00274 -0.00274 2.13197 A19 2.04435 -0.00261 0.00000 -0.00968 -0.00968 2.03466 A20 2.04476 0.00034 0.00000 -0.00571 -0.00571 2.03905 A21 1.79281 0.00012 0.00000 0.00036 0.00036 1.79316 A22 1.88611 0.00067 0.00000 0.00529 0.00530 1.89141 A23 1.93753 -0.00130 0.00000 -0.00961 -0.00961 1.92792 A24 1.95565 -0.00006 0.00000 -0.00089 -0.00090 1.95475 A25 1.95032 0.00050 0.00000 0.00465 0.00465 1.95497 A26 1.93584 0.00004 0.00000 -0.00002 -0.00001 1.93583 A27 1.80475 0.00106 0.00000 -0.00588 -0.00591 1.79884 A28 1.95015 -0.00096 0.00000 -0.01503 -0.01504 1.93510 A29 1.86180 0.00000 0.00000 0.01938 0.01940 1.88120 A30 1.95082 -0.00012 0.00000 0.00185 0.00179 1.95260 A31 1.95969 -0.00034 0.00000 -0.00191 -0.00191 1.95777 A32 1.93144 0.00036 0.00000 0.00151 0.00155 1.93299 D1 -2.35824 0.00047 0.00000 0.00168 0.00166 -2.35658 D2 0.67637 0.00021 0.00000 -0.00929 -0.00928 0.66709 D3 1.17742 0.00059 0.00000 0.00325 0.00324 1.18065 D4 -2.07116 0.00033 0.00000 -0.00772 -0.00771 -2.07887 D5 0.01229 -0.00001 0.00000 0.00755 0.00755 0.01984 D6 3.09129 0.00018 0.00000 0.00862 0.00862 3.09992 D7 -2.75593 0.00005 0.00000 0.00832 0.00832 -2.74761 D8 0.32308 0.00024 0.00000 0.00939 0.00939 0.33246 D9 1.02181 0.00040 0.00000 0.00664 0.00664 1.02845 D10 -2.21131 0.00014 0.00000 -0.00581 -0.00581 -2.21712 D11 -2.52572 0.00023 0.00000 -0.00198 -0.00199 -2.52771 D12 0.52435 -0.00003 0.00000 -0.01444 -0.01443 0.50991 D13 -0.33498 0.00003 0.00000 -0.08135 -0.08135 -0.41633 D14 2.84163 -0.00033 0.00000 -0.08710 -0.08710 2.75452 D15 2.43579 -0.00009 0.00000 -0.08901 -0.08901 2.34678 D16 -0.67078 -0.00045 0.00000 -0.09476 -0.09476 -0.76554 D17 0.35279 -0.00019 0.00000 -0.00195 -0.00196 0.35083 D18 -2.67658 0.00016 0.00000 0.00995 0.00996 -2.66662 D19 -2.69183 0.00011 0.00000 0.01131 0.01130 -2.68052 D20 0.56199 0.00046 0.00000 0.02321 0.02322 0.58521 D21 3.14067 -0.00045 0.00000 -0.03102 -0.03102 3.10966 D22 -0.05629 -0.00023 0.00000 -0.02996 -0.02996 -0.08625 D23 -3.11377 0.00020 0.00000 0.01054 0.01054 -3.10323 D24 0.05985 -0.00013 0.00000 0.00526 0.00526 0.06511 D25 2.84032 -0.00013 0.00000 0.04837 0.04836 2.88868 D26 -1.37317 0.00016 0.00000 0.04983 0.04983 -1.32333 D27 0.75334 -0.00017 0.00000 0.04729 0.04729 0.80063 D28 -2.44933 -0.00012 0.00000 -0.25991 -0.25996 -2.70929 D29 -0.34854 -0.00011 0.00000 -0.26890 -0.26882 -0.61736 D30 1.76438 -0.00023 0.00000 -0.26340 -0.26343 1.50095 Item Value Threshold Converged? Maximum Force 0.003222 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.714521 0.001800 NO RMS Displacement 0.142033 0.001200 NO Predicted change in Energy=-2.003399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106767 1.646028 -0.433915 2 6 0 0.887553 1.019117 -0.697012 3 6 0 0.969284 2.201446 0.091404 4 6 0 -0.299591 2.746042 -0.023762 5 1 0 -1.832666 1.778629 -1.244892 6 1 0 0.633249 1.025264 -1.761264 7 1 0 1.805655 2.501829 0.702701 8 1 0 -0.617188 3.771226 0.047509 9 6 0 -1.396930 0.483725 0.436854 10 6 0 1.642214 -0.183603 -0.258460 11 8 0 -1.069137 0.238182 1.573974 12 8 0 -2.246982 -0.349426 -0.269714 13 8 0 2.622482 -0.257456 0.442998 14 8 0 1.059491 -1.298042 -0.825340 15 6 0 -2.635248 -1.586548 0.383578 16 1 0 -3.482284 -1.924044 -0.222356 17 1 0 -1.792066 -2.282539 0.333286 18 1 0 -2.924019 -1.396403 1.423346 19 6 0 1.630173 -2.587239 -0.473437 20 1 0 1.357176 -3.219317 -1.324443 21 1 0 2.717333 -2.513117 -0.351739 22 1 0 1.157733 -2.919395 0.456025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107024 0.000000 3 C 2.212337 1.423440 0.000000 4 C 1.424707 2.201102 1.385602 0.000000 5 H 1.096447 2.876912 3.132951 2.185718 0.000000 6 H 2.274831 1.094230 2.220068 2.617285 2.629626 7 H 3.241372 2.236189 1.078624 2.240413 4.189692 8 H 2.233366 3.223765 2.232269 1.075615 2.667982 9 C 1.481007 2.605986 2.944295 2.556247 2.166774 10 C 3.306846 1.486061 2.502738 3.522572 4.110741 11 O 2.452563 3.097721 3.194931 3.071535 3.301811 12 O 2.304103 3.446854 4.120889 3.665344 2.377235 13 O 4.277795 2.437056 2.983770 4.216323 5.181019 14 O 3.676062 2.327070 3.618698 4.340996 4.243406 15 C 3.667983 4.513014 5.237072 4.938882 3.823672 16 H 4.293396 5.289893 6.077382 5.654969 4.180503 17 H 4.061019 4.375250 5.271593 5.257528 4.357222 18 H 4.001026 4.985853 5.465930 5.112885 4.288516 19 C 5.041126 3.688804 4.866963 5.689472 5.625584 20 H 5.525906 4.310283 5.616027 6.326307 5.929661 21 H 5.650573 3.992992 5.047688 6.071915 6.318171 22 H 5.173301 4.112708 5.137264 5.869512 5.822975 6 7 8 9 10 6 H 0.000000 7 H 3.102564 0.000000 8 H 3.517891 2.812617 0.000000 9 C 3.040825 3.794729 3.401066 0.000000 10 C 2.176646 2.856936 4.564995 3.188289 0.000000 11 O 3.826412 3.761335 3.875145 1.208628 3.299567 12 O 3.522814 5.049665 4.442593 1.384185 3.892746 13 O 3.234376 2.889343 5.184800 4.087183 1.207652 14 O 2.540745 4.163014 5.410230 3.286615 1.379454 15 C 4.701593 6.044691 5.735089 2.412944 4.547214 16 H 5.291906 6.957469 6.381042 3.252785 5.412109 17 H 4.605525 5.997520 6.173336 2.796262 4.068167 18 H 5.353537 6.171333 5.823983 2.615348 5.014962 19 C 3.962642 5.226156 6.764029 4.407132 2.413261 20 H 4.327973 6.086210 7.392432 4.939615 3.230035 21 H 4.341694 5.205062 7.125404 5.150738 2.567336 22 H 4.555413 5.465374 6.934092 4.255338 2.868758 11 12 13 14 15 11 O 0.000000 12 O 2.265345 0.000000 13 O 3.892662 4.922205 0.000000 14 O 3.556368 3.484445 2.265931 0.000000 15 C 2.683167 1.451899 5.423444 3.898181 0.000000 16 H 3.704767 2.001908 6.363048 4.624197 1.094774 17 H 2.901029 2.075448 4.858111 3.231568 1.094481 18 H 2.476922 2.102615 5.746473 4.575436 1.095747 19 C 4.411482 4.481255 2.693032 1.453115 4.464266 20 H 5.122706 4.726381 3.673890 2.007242 4.639258 21 H 5.061163 5.415968 2.393451 2.109299 5.481728 22 H 4.022320 4.327069 3.038351 2.068897 4.020999 16 17 18 19 20 16 H 0.000000 17 H 1.814964 0.000000 18 H 1.816149 1.804102 0.000000 19 C 5.161404 3.529216 5.075090 0.000000 20 H 5.129591 3.680129 5.403886 1.094651 0.000000 21 H 6.228884 4.566958 6.018540 1.096458 1.815186 22 H 4.793818 3.020260 4.462725 1.094269 1.816534 21 22 21 H 0.000000 22 H 1.802747 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 -1.561446 1.057358 -0.611986 2 6 0 0.535358 1.264606 -0.609141 3 6 0 0.050252 2.371421 0.143066 4 6 0 -1.305279 2.378386 -0.143954 5 1 0 -2.173883 0.909111 -1.509282 6 1 0 0.434169 1.188611 -1.696029 7 1 0 0.619650 2.964648 0.841133 8 1 0 -2.003661 3.196435 -0.146453 9 6 0 -1.481985 -0.140240 0.255669 10 6 0 1.637886 0.445553 -0.041725 11 8 0 -1.229533 -0.257031 1.431853 12 8 0 -1.844215 -1.227501 -0.520618 13 8 0 2.473190 0.749148 0.775906 14 8 0 1.611731 -0.798371 -0.637428 15 6 0 -1.797860 -2.528676 0.121883 16 1 0 -2.363189 -3.160316 -0.570911 17 1 0 -0.750956 -2.838639 0.198064 18 1 0 -2.265594 -2.483973 1.111775 19 6 0 2.590975 -1.767492 -0.175444 20 1 0 2.694881 -2.441681 -1.031560 21 1 0 3.538671 -1.276244 0.075090 22 1 0 2.173127 -2.273404 0.700274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0979270 0.8896871 0.5729342 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 428.4471652245 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001391 -0.005138 -0.000859 Ang= 0.62 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) = -0.150739970851 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9962 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 0.000151102 -0.000697406 -0.000144371 2 6 -0.000214144 -0.000578548 -0.000142273 3 6 -0.000007045 0.000148585 0.000221293 4 6 0.000180011 0.000918198 0.000040472 5 1 0.000100188 -0.000004876 -0.000120958 6 1 0.000060699 0.000087057 -0.000093098 7 1 0.000104421 0.000064453 -0.000001663 8 1 -0.000177475 0.000037581 0.000161251 9 6 -0.000095097 -0.000166957 0.000225440 10 6 -0.000193368 0.000103903 0.000152144 11 8 -0.000027994 -0.000031395 -0.000007261 12 8 -0.000011778 0.000122661 -0.000182652 13 8 -0.000034049 -0.000007545 -0.000108573 14 8 0.000075009 -0.000116249 -0.000169330 15 6 0.000046755 0.000009238 0.000197622 16 1 0.000015080 0.000033817 -0.000043099 17 1 -0.000015000 -0.000012949 0.000014124 18 1 0.000075984 0.000028835 -0.000063919 19 6 0.000007696 0.000032115 -0.000008060 20 1 -0.000075727 0.000017741 0.000062639 21 1 0.000023218 0.000004257 -0.000029232 22 1 0.000011514 0.000007483 0.000039504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918198 RMS 0.000188216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001237704 RMS 0.000226105 Search for a saddle point. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38658 0.00013 0.00051 0.00190 0.00554 Eigenvalues --- 0.01185 0.01488 0.01773 0.02178 0.03190 Eigenvalues --- 0.03819 0.04732 0.05304 0.05999 0.06022 Eigenvalues --- 0.06032 0.06041 0.06198 0.08458 0.08903 Eigenvalues --- 0.09055 0.09454 0.10765 0.11162 0.11347 Eigenvalues --- 0.12053 0.13086 0.13420 0.14256 0.14313 Eigenvalues --- 0.14747 0.14857 0.14912 0.16798 0.17545 Eigenvalues --- 0.18343 0.21314 0.21509 0.24666 0.25660 Eigenvalues --- 0.25876 0.25906 0.26088 0.26279 0.26307 Eigenvalues --- 0.27673 0.27692 0.28364 0.29288 0.34235 Eigenvalues --- 0.35880 0.37437 0.38522 0.41222 0.50067 Eigenvalues --- 0.50178 0.57151 0.61146 0.92274 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47165 0.45630 -0.27078 -0.24485 -0.24081 D9 D4 A11 A8 D10 1 -0.22363 -0.22045 -0.21956 -0.20893 -0.17105 RFO step: Lambda0=6.928116862D-06 Lambda=-1.22895675D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09506803 RMS(Int)= 0.03305088 Iteration 2 RMS(Cart)= 0.06413433 RMS(Int)= 0.00502127 Iteration 3 RMS(Cart)= 0.00519782 RMS(Int)= 0.00002915 Iteration 4 RMS(Cart)= 0.00002209 RMS(Int)= 0.00002483 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69231 0.00046 0.00000 -0.00146 -0.00146 2.69084 R2 2.07198 0.00002 0.00000 -0.00003 -0.00003 2.07195 R3 2.79870 0.00010 0.00000 -0.00026 -0.00026 2.79843 R4 2.68991 0.00056 0.00000 -0.00229 -0.00229 2.68762 R5 2.06779 0.00008 0.00000 -0.00024 -0.00024 2.06755 R6 2.80825 -0.00015 0.00000 -0.00004 -0.00004 2.80821 R7 2.61841 -0.00013 0.00000 0.00026 0.00026 2.61867 R8 2.03830 0.00010 0.00000 0.00035 0.00035 2.03865 R9 2.03262 0.00010 0.00000 -0.00003 -0.00003 2.03259 R10 2.28398 -0.00001 0.00000 0.00041 0.00041 2.28438 R11 2.61573 -0.00014 0.00000 -0.00099 -0.00099 2.61474 R12 2.28213 -0.00009 0.00000 -0.00034 -0.00034 2.28179 R13 2.60679 0.00007 0.00000 0.00126 0.00126 2.60805 R14 2.74369 -0.00004 0.00000 0.00047 0.00047 2.74417 R15 2.74599 -0.00005 0.00000 -0.00002 -0.00002 2.74597 R16 2.06882 0.00000 0.00000 -0.00050 -0.00050 2.06832 R17 2.06827 0.00000 0.00000 0.00023 0.00023 2.06850 R18 2.07066 -0.00008 0.00000 0.00086 0.00086 2.07152 R19 2.06859 -0.00004 0.00000 0.00025 0.00025 2.06884 R20 2.07201 0.00002 0.00000 -0.00267 -0.00267 2.06933 R21 2.06787 0.00003 0.00000 0.00058 0.00058 2.06845 A1 2.08822 0.00000 0.00000 0.00045 0.00045 2.08867 A2 2.15039 -0.00006 0.00000 -0.00078 -0.00078 2.14961 A3 1.98240 0.00007 0.00000 0.00066 0.00066 1.98306 A4 2.15003 -0.00016 0.00000 -0.00003 -0.00003 2.15000 A5 2.07103 0.00020 0.00000 -0.00008 -0.00008 2.07095 A6 1.99280 -0.00003 0.00000 0.00013 0.00013 1.99293 A7 1.80066 -0.00076 0.00000 0.00150 0.00150 1.80216 A8 2.20154 0.00037 0.00000 -0.00048 -0.00048 2.20105 A9 2.27540 0.00038 0.00000 -0.00124 -0.00124 2.27416 A10 1.81243 -0.00124 0.00000 -0.00054 -0.00054 1.81189 A11 2.19899 0.00050 0.00000 0.00014 0.00014 2.19913 A12 2.26464 0.00073 0.00000 0.00032 0.00032 2.26496 A13 2.29092 0.00007 0.00000 -0.00212 -0.00212 2.28880 A14 1.86771 -0.00005 0.00000 0.00053 0.00053 1.86824 A15 2.12296 -0.00002 0.00000 0.00156 0.00156 2.12452 A16 2.25637 -0.00001 0.00000 0.00066 0.00066 2.25703 A17 1.89447 0.00006 0.00000 0.00231 0.00231 1.89679 A18 2.13197 -0.00005 0.00000 -0.00296 -0.00296 2.12901 A19 2.03466 -0.00043 0.00000 0.00152 0.00152 2.03619 A20 2.03905 -0.00008 0.00000 -0.00984 -0.00984 2.02921 A21 1.79316 -0.00007 0.00000 0.00479 0.00478 1.79794 A22 1.89141 0.00005 0.00000 -0.01043 -0.01043 1.88098 A23 1.92792 -0.00008 0.00000 0.00534 0.00534 1.93326 A24 1.95475 0.00001 0.00000 0.00046 0.00046 1.95521 A25 1.95497 0.00007 0.00000 -0.00164 -0.00165 1.95332 A26 1.93583 0.00000 0.00000 0.00144 0.00144 1.93727 A27 1.79884 -0.00003 0.00000 -0.01547 -0.01550 1.78334 A28 1.93510 0.00000 0.00000 -0.01297 -0.01299 1.92211 A29 1.88120 -0.00001 0.00000 0.02532 0.02536 1.90655 A30 1.95260 0.00004 0.00000 0.00508 0.00497 1.95757 A31 1.95777 -0.00002 0.00000 0.00117 0.00122 1.95899 A32 1.93299 0.00001 0.00000 -0.00328 -0.00325 1.92974 D1 -2.35658 0.00014 0.00000 -0.00266 -0.00266 -2.35924 D2 0.66709 0.00011 0.00000 -0.00330 -0.00330 0.66379 D3 1.18065 0.00010 0.00000 -0.00381 -0.00381 1.17684 D4 -2.07887 0.00008 0.00000 -0.00445 -0.00445 -2.08332 D5 0.01984 0.00002 0.00000 0.01267 0.01267 0.03251 D6 3.09992 0.00002 0.00000 0.01211 0.01211 3.11203 D7 -2.74761 0.00000 0.00000 0.01159 0.01159 -2.73602 D8 0.33246 0.00000 0.00000 0.01104 0.01104 0.34350 D9 1.02845 0.00007 0.00000 -0.00005 -0.00005 1.02840 D10 -2.21712 0.00000 0.00000 -0.00221 -0.00221 -2.21933 D11 -2.52771 0.00012 0.00000 0.00003 0.00003 -2.52767 D12 0.50991 0.00005 0.00000 -0.00213 -0.00213 0.50778 D13 -0.41633 -0.00006 0.00000 -0.03282 -0.03282 -0.44915 D14 2.75452 -0.00005 0.00000 -0.03332 -0.03332 2.72121 D15 2.34678 -0.00005 0.00000 -0.03278 -0.03278 2.31401 D16 -0.76554 -0.00004 0.00000 -0.03327 -0.03327 -0.79882 D17 0.35083 -0.00012 0.00000 0.00002 0.00002 0.35085 D18 -2.66662 -0.00006 0.00000 0.00072 0.00072 -2.66591 D19 -2.68052 -0.00004 0.00000 0.00223 0.00223 -2.67829 D20 0.58521 0.00002 0.00000 0.00293 0.00293 0.58814 D21 3.10966 0.00000 0.00000 -0.00776 -0.00776 3.10190 D22 -0.08625 0.00001 0.00000 -0.00840 -0.00840 -0.09465 D23 -3.10323 0.00000 0.00000 0.00758 0.00758 -3.09566 D24 0.06511 0.00001 0.00000 0.00706 0.00706 0.07217 D25 2.88868 -0.00002 0.00000 -0.10612 -0.10610 2.78258 D26 -1.32333 -0.00001 0.00000 -0.10777 -0.10777 -1.43111 D27 0.80063 -0.00003 0.00000 -0.10940 -0.10942 0.69121 D28 -2.70929 -0.00013 0.00000 -0.35450 -0.35463 -3.06392 D29 -0.61736 -0.00009 0.00000 -0.36370 -0.36358 -0.98093 D30 1.50095 -0.00009 0.00000 -0.35936 -0.35935 1.14160 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.610892 0.001800 NO RMS Displacement 0.150502 0.001200 NO Predicted change in Energy=-8.430855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106785 1.652523 -0.438127 2 6 0 0.891644 1.028478 -0.683357 3 6 0 0.962054 2.202204 0.116734 4 6 0 -0.305526 2.748117 -0.007729 5 1 0 -1.825051 1.793105 -1.254516 6 1 0 0.650583 1.044685 -1.750450 7 1 0 1.790028 2.496247 0.742692 8 1 0 -0.624185 3.772516 0.069565 9 6 0 -1.402063 0.479835 0.416615 10 6 0 1.642245 -0.177546 -0.246982 11 8 0 -1.091705 0.229146 1.557726 12 8 0 -2.231420 -0.354415 -0.311889 13 8 0 2.631500 -0.255666 0.440954 14 8 0 1.043693 -1.293337 -0.796051 15 6 0 -2.613009 -1.605968 0.317989 16 1 0 -3.515584 -1.892878 -0.230637 17 1 0 -1.796402 -2.318928 0.166337 18 1 0 -2.812666 -1.458708 1.385748 19 6 0 1.614308 -2.577256 -0.425290 20 1 0 1.033906 -3.273781 -1.038917 21 1 0 2.681174 -2.600558 -0.670999 22 1 0 1.462727 -2.743455 0.645924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107911 0.000000 3 C 2.211360 1.422228 0.000000 4 C 1.423933 2.201556 1.385739 0.000000 5 H 1.096431 2.879463 3.132993 2.185288 0.000000 6 H 2.275961 1.094103 2.218837 2.617805 2.633410 7 H 3.240020 2.234961 1.078808 2.240071 4.189516 8 H 2.232717 3.224030 2.232546 1.075598 2.667084 9 C 1.480868 2.602314 2.940328 2.554910 2.167089 10 C 3.307998 1.486041 2.501630 3.522862 4.113481 11 O 2.451460 3.097589 3.191761 3.068214 3.300374 12 O 2.304026 3.435682 4.113185 3.664326 2.380235 13 O 4.288209 2.437252 2.988861 4.224944 5.189694 14 O 3.664799 2.329516 3.613674 4.333035 4.238632 15 C 3.668540 4.497288 5.227212 4.938484 3.827185 16 H 4.291297 5.306877 6.077796 5.647388 4.182427 17 H 4.075950 4.376380 5.296430 5.284691 4.350684 18 H 3.989525 4.918253 5.409361 5.091651 4.303564 19 C 5.029467 3.686484 4.854118 5.676242 5.622887 20 H 5.404811 4.319271 5.597062 6.254653 5.821808 21 H 5.700136 4.046291 5.161629 6.161869 6.320666 22 H 5.205975 4.039877 4.999026 5.806147 5.916209 6 7 8 9 10 6 H 0.000000 7 H 3.101794 0.000000 8 H 3.518317 2.812541 0.000000 9 C 3.037858 3.789681 3.401070 0.000000 10 C 2.176616 2.854901 4.565073 3.184387 0.000000 11 O 3.826839 3.756116 3.871519 1.208843 3.301037 12 O 3.511820 5.040878 4.445252 1.383663 3.878244 13 O 3.227568 2.893466 5.192655 4.100144 1.207470 14 O 2.555730 4.157606 5.403145 3.255215 1.380120 15 C 4.685662 6.032849 5.739792 2.413854 4.524021 16 H 5.319404 6.954229 6.367652 3.242788 5.435608 17 H 4.579923 6.031631 6.203962 2.837467 4.071934 18 H 5.300642 6.102457 5.821296 2.585918 4.914613 19 C 3.975333 5.209174 6.750951 4.376426 2.406488 20 H 4.393446 6.085974 7.323135 4.705545 3.253293 21 H 4.310024 5.363775 7.217333 5.229201 2.670234 22 H 4.555457 5.250806 6.866241 4.318473 2.722756 11 12 13 14 15 11 O 0.000000 12 O 2.266043 0.000000 13 O 3.917202 4.921840 0.000000 14 O 3.523939 3.441272 2.264524 0.000000 15 C 2.686812 1.452151 5.416946 3.835400 0.000000 16 H 3.684619 2.005629 6.396728 4.633158 1.094509 17 H 2.987515 2.068152 4.892727 3.169254 1.094604 18 H 2.416638 2.106961 5.654988 4.433859 1.096202 19 C 4.373871 4.443366 2.678589 1.453105 4.400690 20 H 4.850905 4.440003 3.721739 1.995305 4.233531 21 H 5.216230 5.413658 2.595655 2.099001 5.476831 22 H 4.024036 4.502404 2.756291 2.087516 4.244177 16 17 18 19 20 16 H 0.000000 17 H 1.815129 0.000000 18 H 1.815296 1.805473 0.000000 19 C 5.179001 3.471268 4.912139 0.000000 20 H 4.822662 3.221029 4.895877 1.094784 0.000000 21 H 6.252562 4.563895 5.976312 1.095043 1.817164 22 H 5.125955 3.321468 4.525141 1.094577 1.817642 21 22 21 H 0.000000 22 H 1.799811 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 -1.579608 1.046540 -0.600359 2 6 0 0.515946 1.274105 -0.612902 3 6 0 0.025372 2.370994 0.147956 4 6 0 -1.332664 2.366848 -0.127716 5 1 0 -2.199936 0.896336 -1.491870 6 1 0 0.407369 1.202605 -1.699253 7 1 0 0.593803 2.965233 0.846234 8 1 0 -2.038728 3.178225 -0.120619 9 6 0 -1.476443 -0.154386 0.259934 10 6 0 1.631152 0.463832 -0.057844 11 8 0 -1.219663 -0.270907 1.435428 12 8 0 -1.820073 -1.243537 -0.521215 13 8 0 2.487642 0.780628 0.732124 14 8 0 1.589955 -0.793009 -0.626513 15 6 0 -1.739426 -2.549143 0.109364 16 1 0 -2.387162 -3.167324 -0.520111 17 1 0 -0.695395 -2.875575 0.069379 18 1 0 -2.097381 -2.503640 1.144476 19 6 0 2.579396 -1.745924 -0.152724 20 1 0 2.395148 -2.610509 -0.798554 21 1 0 3.587561 -1.339287 -0.284519 22 1 0 2.389478 -1.968671 0.901985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0984061 0.8994806 0.5752534 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 428.9231794745 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001523 -0.003661 -0.004768 Ang= 0.71 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) = -0.150747880245 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9962 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 -0.000591433 -0.000548900 -0.000167887 2 6 0.000309311 -0.000980685 -0.000477412 3 6 0.000525940 0.000511205 0.000862338 4 6 0.000024949 0.001124152 -0.000174868 5 1 0.000087461 -0.000042370 -0.000094390 6 1 -0.000095846 -0.000024208 -0.000107123 7 1 0.000105253 0.000092779 -0.000007397 8 1 -0.000137386 0.000079442 0.000136371 9 6 0.000030711 -0.000194392 0.000248522 10 6 -0.000039219 0.000145544 -0.000601605 11 8 -0.000082862 -0.000080560 0.000007350 12 8 -0.000335989 0.000069652 -0.000083368 13 8 -0.000123858 0.000060121 0.000213393 14 8 0.000513047 0.000321529 0.000641836 15 6 0.000242628 -0.000014997 0.000125233 16 1 0.000013884 0.000100534 -0.000124040 17 1 -0.000066429 -0.000104316 0.000126386 18 1 0.000058615 0.000045112 -0.000075638 19 6 -0.000423646 -0.000363160 -0.000551557 20 1 0.000285837 -0.000514847 0.000112669 21 1 -0.000187712 0.000308084 -0.000145446 22 1 -0.000113255 0.000010282 0.000136633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124152 RMS 0.000335102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287932 RMS 0.000288420 Search for a saddle point. Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38529 0.00033 0.00037 0.00196 0.00557 Eigenvalues --- 0.01172 0.01486 0.01770 0.02181 0.03190 Eigenvalues --- 0.03819 0.04733 0.05305 0.06001 0.06024 Eigenvalues --- 0.06033 0.06043 0.06196 0.08463 0.08905 Eigenvalues --- 0.09067 0.09451 0.10765 0.11164 0.11350 Eigenvalues --- 0.12054 0.13087 0.13421 0.14261 0.14330 Eigenvalues --- 0.14740 0.14855 0.14938 0.16797 0.17547 Eigenvalues --- 0.18348 0.21318 0.21522 0.24662 0.25661 Eigenvalues --- 0.25876 0.25915 0.26088 0.26272 0.26308 Eigenvalues --- 0.27673 0.27693 0.28366 0.29270 0.34237 Eigenvalues --- 0.35886 0.37439 0.38528 0.41228 0.50070 Eigenvalues --- 0.50189 0.57153 0.61176 0.92274 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47201 0.45582 -0.27092 -0.24504 -0.24007 D9 D4 A11 A8 D10 1 -0.22310 -0.22115 -0.21975 -0.20911 -0.17116 RFO step: Lambda0=8.741380286D-09 Lambda=-7.28809665D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05867428 RMS(Int)= 0.00248104 Iteration 2 RMS(Cart)= 0.00261472 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69084 0.00097 0.00000 0.00193 0.00193 2.69277 R2 2.07195 0.00001 0.00000 -0.00019 -0.00019 2.07177 R3 2.79843 0.00030 0.00000 0.00076 0.00076 2.79920 R4 2.68762 0.00129 0.00000 0.00269 0.00269 2.69031 R5 2.06755 0.00013 0.00000 0.00074 0.00074 2.06829 R6 2.80821 -0.00008 0.00000 -0.00129 -0.00129 2.80692 R7 2.61867 0.00087 0.00000 0.00196 0.00196 2.62062 R8 2.03865 0.00010 0.00000 0.00004 0.00004 2.03869 R9 2.03259 0.00013 0.00000 0.00019 0.00019 2.03278 R10 2.28438 0.00000 0.00000 -0.00038 -0.00038 2.28400 R11 2.61474 0.00001 0.00000 0.00090 0.00090 2.61564 R12 2.28179 0.00002 0.00000 0.00005 0.00005 2.28183 R13 2.60805 0.00008 0.00000 0.00001 0.00001 2.60806 R14 2.74417 -0.00007 0.00000 0.00019 0.00019 2.74435 R15 2.74597 0.00021 0.00000 -0.00045 -0.00045 2.74553 R16 2.06832 0.00002 0.00000 0.00040 0.00040 2.06872 R17 2.06850 0.00000 0.00000 -0.00027 -0.00027 2.06823 R18 2.07152 -0.00008 0.00000 -0.00103 -0.00103 2.07049 R19 2.06884 0.00011 0.00000 -0.00019 -0.00019 2.06865 R20 2.06933 -0.00016 0.00000 0.00068 0.00068 2.07001 R21 2.06845 0.00015 0.00000 0.00021 0.00021 2.06866 A1 2.08867 -0.00003 0.00000 0.00010 0.00009 2.08876 A2 2.14961 0.00007 0.00000 0.00061 0.00061 2.15022 A3 1.98306 -0.00005 0.00000 0.00000 0.00000 1.98306 A4 2.15000 -0.00011 0.00000 -0.00123 -0.00123 2.14877 A5 2.07095 0.00021 0.00000 0.00197 0.00197 2.07293 A6 1.99293 -0.00011 0.00000 -0.00011 -0.00011 1.99283 A7 1.80216 0.00025 0.00000 0.00012 0.00012 1.80228 A8 2.20105 -0.00009 0.00000 -0.00009 -0.00009 2.20096 A9 2.27416 -0.00013 0.00000 0.00030 0.00030 2.27446 A10 1.81189 0.00023 0.00000 -0.00014 -0.00014 1.81175 A11 2.19913 -0.00015 0.00000 -0.00127 -0.00128 2.19786 A12 2.26496 -0.00006 0.00000 0.00168 0.00168 2.26664 A13 2.28880 0.00014 0.00000 0.00241 0.00241 2.29120 A14 1.86824 -0.00004 0.00000 -0.00105 -0.00105 1.86719 A15 2.12452 -0.00011 0.00000 -0.00130 -0.00130 2.12322 A16 2.25703 -0.00015 0.00000 0.00077 0.00077 2.25780 A17 1.89679 0.00013 0.00000 -0.00087 -0.00088 1.89591 A18 2.12901 0.00003 0.00000 0.00019 0.00019 2.12920 A19 2.03619 -0.00029 0.00000 -0.00382 -0.00382 2.03237 A20 2.02921 0.00064 0.00000 0.00426 0.00426 2.03347 A21 1.79794 -0.00026 0.00000 -0.00441 -0.00441 1.79353 A22 1.88098 0.00032 0.00000 0.00909 0.00909 1.89007 A23 1.93326 -0.00012 0.00000 -0.00523 -0.00523 1.92803 A24 1.95521 0.00001 0.00000 -0.00028 -0.00028 1.95494 A25 1.95332 0.00011 0.00000 0.00243 0.00242 1.95574 A26 1.93727 -0.00007 0.00000 -0.00159 -0.00158 1.93569 A27 1.78334 0.00105 0.00000 0.00993 0.00993 1.79327 A28 1.92211 -0.00071 0.00000 -0.00121 -0.00122 1.92089 A29 1.90655 -0.00013 0.00000 -0.00703 -0.00703 1.89953 A30 1.95757 -0.00018 0.00000 -0.00233 -0.00233 1.95524 A31 1.95899 -0.00018 0.00000 -0.00182 -0.00181 1.95718 A32 1.92974 0.00017 0.00000 0.00259 0.00258 1.93232 D1 -2.35924 0.00007 0.00000 0.00149 0.00149 -2.35775 D2 0.66379 0.00019 0.00000 0.00382 0.00381 0.66760 D3 1.17684 0.00012 0.00000 -0.00069 -0.00068 1.17616 D4 -2.08332 0.00024 0.00000 0.00164 0.00164 -2.08168 D5 0.03251 0.00001 0.00000 -0.00093 -0.00093 0.03158 D6 3.11203 -0.00010 0.00000 0.00006 0.00006 3.11209 D7 -2.73602 0.00005 0.00000 -0.00299 -0.00299 -2.73901 D8 0.34350 -0.00005 0.00000 -0.00200 -0.00200 0.34150 D9 1.02840 -0.00015 0.00000 -0.00347 -0.00347 1.02493 D10 -2.21933 0.00010 0.00000 -0.00041 -0.00041 -2.21974 D11 -2.52767 -0.00019 0.00000 -0.00163 -0.00163 -2.52930 D12 0.50778 0.00007 0.00000 0.00143 0.00143 0.50921 D13 -0.44915 0.00013 0.00000 0.03684 0.03684 -0.41231 D14 2.72121 0.00009 0.00000 0.03351 0.03351 2.75472 D15 2.31401 0.00009 0.00000 0.03821 0.03821 2.35222 D16 -0.79882 0.00004 0.00000 0.03487 0.03487 -0.76395 D17 0.35085 0.00034 0.00000 0.00085 0.00085 0.35170 D18 -2.66591 0.00022 0.00000 -0.00131 -0.00131 -2.66722 D19 -2.67829 0.00006 0.00000 -0.00235 -0.00235 -2.68064 D20 0.58814 -0.00006 0.00000 -0.00451 -0.00451 0.58363 D21 3.10190 0.00009 0.00000 0.00224 0.00224 3.10414 D22 -0.09465 0.00001 0.00000 0.00328 0.00328 -0.09137 D23 -3.09566 -0.00019 0.00000 -0.01126 -0.01126 -3.10692 D24 0.07217 -0.00023 0.00000 -0.01432 -0.01432 0.05786 D25 2.78258 0.00000 0.00000 0.09441 0.09442 2.87701 D26 -1.43111 0.00003 0.00000 0.09591 0.09591 -1.33520 D27 0.69121 0.00008 0.00000 0.09660 0.09659 0.78780 D28 -3.06392 0.00013 0.00000 0.07622 0.07621 -2.98771 D29 -0.98093 0.00017 0.00000 0.07836 0.07835 -0.90258 D30 1.14160 -0.00016 0.00000 0.07626 0.07627 1.21787 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.243364 0.001800 NO RMS Displacement 0.059013 0.001200 NO Predicted change in Energy=-3.830489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108590 1.652581 -0.437071 2 6 0 0.889110 1.019452 -0.681257 3 6 0 0.964313 2.200121 0.110668 4 6 0 -0.302488 2.749811 -0.016615 5 1 0 -1.826504 1.788293 -1.254459 6 1 0 0.643700 1.029471 -1.747836 7 1 0 1.795045 2.497370 0.731471 8 1 0 -0.619472 3.775313 0.054080 9 6 0 -1.406460 0.486961 0.427088 10 6 0 1.636539 -0.186001 -0.240213 11 8 0 -1.095837 0.240849 1.568908 12 8 0 -2.239995 -0.349286 -0.295233 13 8 0 2.607534 -0.266630 0.473027 14 8 0 1.057992 -1.298708 -0.816335 15 6 0 -2.624872 -1.592623 0.348982 16 1 0 -3.469131 -1.929748 -0.260921 17 1 0 -1.778076 -2.283910 0.295119 18 1 0 -2.915692 -1.410933 1.389593 19 6 0 1.632214 -2.585277 -0.461596 20 1 0 1.129031 -3.272277 -1.149465 21 1 0 2.716343 -2.568657 -0.617456 22 1 0 1.394764 -2.801814 0.584861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109807 0.000000 3 C 2.212859 1.423650 0.000000 4 C 1.424955 2.203587 1.386774 0.000000 5 H 1.096331 2.879972 3.133980 2.186184 0.000000 6 H 2.275279 1.094494 2.219741 2.617625 2.630806 7 H 3.241952 2.236238 1.078828 2.241206 4.190743 8 H 2.233038 3.226656 2.234459 1.075701 2.667855 9 C 1.481272 2.604153 2.942040 2.556583 2.167372 10 C 3.309815 1.485357 2.503714 3.525452 4.113296 11 O 2.452978 3.099916 3.195219 3.072161 3.301494 12 O 2.303838 3.437115 4.114829 3.665510 2.379146 13 O 4.280330 2.437080 2.986024 4.219821 5.183398 14 O 3.680765 2.328225 3.620761 4.345223 4.247570 15 C 3.667198 4.498043 5.227231 4.938001 3.826095 16 H 4.293748 5.279084 6.070364 5.655580 4.184396 17 H 4.059591 4.356534 5.259396 5.254796 4.357336 18 H 3.998429 4.967062 5.452503 5.110582 4.290966 19 C 5.046984 3.687075 4.865553 5.692472 5.632005 20 H 5.456069 4.323854 5.618025 6.292705 5.861363 21 H 5.699255 4.027080 5.132350 6.144953 6.326630 22 H 5.210832 4.057193 5.042767 5.836349 5.901589 6 7 8 9 10 6 H 0.000000 7 H 3.102786 0.000000 8 H 3.518828 2.814585 0.000000 9 C 3.037724 3.792628 3.401727 0.000000 10 C 2.176242 2.858281 4.568173 3.187163 0.000000 11 O 3.827362 3.761700 3.874799 1.208640 3.304694 12 O 3.510944 5.043721 4.445271 1.384138 3.880362 13 O 3.235545 2.892512 5.189064 4.084379 1.207494 14 O 2.541604 4.165232 5.414536 3.287589 1.380127 15 C 4.685679 6.034070 5.737886 2.411493 4.526076 16 H 5.280462 6.949516 6.384944 3.250916 5.395272 17 H 4.584448 5.984834 6.173706 2.798793 4.043192 18 H 5.335570 6.156216 5.826952 2.608869 4.987939 19 C 3.962067 5.223334 6.767061 4.411569 2.409472 20 H 4.370198 6.104942 7.360320 4.800635 3.257208 21 H 4.303502 5.322877 7.198929 5.236924 2.642979 22 H 4.548002 5.316303 6.899093 4.322937 2.753486 11 12 13 14 15 11 O 0.000000 12 O 2.265476 0.000000 13 O 3.895311 4.908726 0.000000 14 O 3.563510 3.471264 2.264668 0.000000 15 C 2.681005 1.452250 5.399233 3.873996 0.000000 16 H 3.700310 2.002452 6.342752 4.604514 1.094719 17 H 2.909020 2.074766 4.830595 3.201443 1.094460 18 H 2.464226 2.102927 5.714503 4.546304 1.095655 19 C 4.421787 4.474520 2.683448 1.452870 4.445804 20 H 4.968063 4.541357 3.721877 2.002747 4.377027 21 H 5.215959 5.440103 2.549573 2.098201 5.514999 22 H 4.053300 4.472240 2.812557 2.082329 4.204195 16 17 18 19 20 16 H 0.000000 17 H 1.815015 0.000000 18 H 1.816498 1.803921 0.000000 19 C 5.147204 3.506211 5.048706 0.000000 20 H 4.871857 3.393370 5.125544 1.094681 0.000000 21 H 6.228596 4.594961 6.090023 1.095401 1.815950 22 H 5.013315 3.227861 4.600236 1.094688 1.816545 21 22 21 H 0.000000 22 H 1.801804 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 -1.590806 1.023849 -0.611932 2 6 0 0.504090 1.274223 -0.608650 3 6 0 -0.005603 2.371094 0.142261 4 6 0 -1.362038 2.350730 -0.145513 5 1 0 -2.200305 0.861190 -1.508589 6 1 0 0.402530 1.195014 -1.695540 7 1 0 0.550874 2.977040 0.840137 8 1 0 -2.078391 3.153201 -0.148710 9 6 0 -1.481836 -0.171207 0.256478 10 6 0 1.623878 0.479224 -0.042669 11 8 0 -1.233054 -0.281053 1.434125 12 8 0 -1.807459 -1.268034 -0.522481 13 8 0 2.451705 0.797719 0.776664 14 8 0 1.625373 -0.765999 -0.637790 15 6 0 -1.719550 -2.567111 0.120715 16 1 0 -2.273138 -3.215092 -0.566359 17 1 0 -0.663516 -2.846797 0.187137 18 1 0 -2.178577 -2.534178 1.115033 19 6 0 2.631971 -1.705294 -0.173769 20 1 0 2.539663 -2.530314 -0.887314 21 1 0 3.623512 -1.241032 -0.208567 22 1 0 2.384197 -2.013145 0.847103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0979161 0.8919285 0.5740327 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 428.5607741746 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000349 0.002826 -0.006811 Ang= -0.85 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) = -0.150778331815 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9962 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 0.000096399 0.000010617 0.000369738 2 6 0.000045886 0.000339482 -0.000030427 3 6 -0.000556678 -0.000089273 -0.000114273 4 6 0.000396906 -0.000322553 -0.000241113 5 1 0.000046089 0.000018178 -0.000036126 6 1 -0.000044906 0.000026135 0.000055296 7 1 -0.000031087 -0.000005233 0.000005161 8 1 0.000050067 -0.000029256 0.000070388 9 6 0.000053364 0.000077584 -0.000213769 10 6 -0.000025623 -0.000165044 0.000194591 11 8 0.000012942 0.000064850 -0.000031372 12 8 -0.000011170 -0.000123336 0.000091329 13 8 0.000055466 0.000031690 -0.000047370 14 8 -0.000216724 0.000059335 -0.000295066 15 6 -0.000033620 0.000038674 -0.000034169 16 1 0.000003707 0.000027607 -0.000000056 17 1 0.000007155 -0.000038198 0.000007668 18 1 -0.000016009 -0.000005957 0.000005796 19 6 0.000192319 0.000039510 0.000164582 20 1 -0.000045180 0.000205720 -0.000037906 21 1 -0.000062662 -0.000053504 0.000058838 22 1 0.000083359 -0.000107030 0.000058258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556678 RMS 0.000144446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664041 RMS 0.000117677 Search for a saddle point. Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38496 0.00027 0.00039 0.00216 0.00565 Eigenvalues --- 0.01166 0.01488 0.01769 0.02174 0.03191 Eigenvalues --- 0.03820 0.04733 0.05305 0.06000 0.06025 Eigenvalues --- 0.06033 0.06043 0.06197 0.08465 0.08907 Eigenvalues --- 0.09069 0.09449 0.10765 0.11165 0.11349 Eigenvalues --- 0.12054 0.13092 0.13422 0.14282 0.14334 Eigenvalues --- 0.14739 0.14862 0.14934 0.16796 0.17548 Eigenvalues --- 0.18353 0.21325 0.21527 0.24662 0.25661 Eigenvalues --- 0.25878 0.25916 0.26088 0.26270 0.26308 Eigenvalues --- 0.27673 0.27692 0.28367 0.29263 0.34238 Eigenvalues --- 0.35887 0.37439 0.38530 0.41238 0.50073 Eigenvalues --- 0.50193 0.57157 0.61240 0.92275 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47207 0.45559 -0.27094 -0.24513 -0.23995 D9 D4 A11 A8 D10 1 -0.22299 -0.22138 -0.21988 -0.20923 -0.17111 RFO step: Lambda0=7.655227510D-08 Lambda=-5.67975703D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00913604 RMS(Int)= 0.00005184 Iteration 2 RMS(Cart)= 0.00005896 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69277 -0.00019 0.00000 -0.00042 -0.00042 2.69236 R2 2.07177 0.00000 0.00000 0.00009 0.00009 2.07185 R3 2.79920 -0.00014 0.00000 -0.00063 -0.00063 2.79857 R4 2.69031 -0.00038 0.00000 -0.00091 -0.00091 2.68940 R5 2.06829 -0.00004 0.00000 -0.00028 -0.00028 2.06801 R6 2.80692 0.00001 0.00000 0.00036 0.00036 2.80728 R7 2.62062 -0.00066 0.00000 -0.00121 -0.00121 2.61941 R8 2.03869 -0.00002 0.00000 0.00009 0.00009 2.03878 R9 2.03278 -0.00004 0.00000 -0.00004 -0.00004 2.03274 R10 2.28400 -0.00004 0.00000 0.00010 0.00010 2.28410 R11 2.61564 0.00005 0.00000 -0.00006 -0.00006 2.61558 R12 2.28183 0.00001 0.00000 0.00002 0.00002 2.28185 R13 2.60806 -0.00007 0.00000 -0.00026 -0.00026 2.60780 R14 2.74435 -0.00002 0.00000 -0.00018 -0.00018 2.74417 R15 2.74553 0.00005 0.00000 0.00059 0.00059 2.74612 R16 2.06872 -0.00001 0.00000 0.00002 0.00002 2.06874 R17 2.06823 0.00003 0.00000 0.00009 0.00009 2.06832 R18 2.07049 0.00001 0.00000 -0.00010 -0.00010 2.07039 R19 2.06865 -0.00008 0.00000 -0.00018 -0.00018 2.06846 R20 2.07001 -0.00007 0.00000 -0.00025 -0.00025 2.06975 R21 2.06866 0.00006 0.00000 0.00005 0.00005 2.06871 A1 2.08876 -0.00005 0.00000 -0.00049 -0.00049 2.08828 A2 2.15022 0.00002 0.00000 0.00014 0.00014 2.15036 A3 1.98306 0.00003 0.00000 0.00043 0.00043 1.98349 A4 2.14877 0.00000 0.00000 0.00048 0.00048 2.14925 A5 2.07293 -0.00007 0.00000 -0.00055 -0.00055 2.07238 A6 1.99283 0.00007 0.00000 0.00051 0.00051 1.99334 A7 1.80228 -0.00013 0.00000 0.00028 0.00028 1.80256 A8 2.20096 0.00008 0.00000 0.00025 0.00025 2.20121 A9 2.27446 0.00005 0.00000 -0.00045 -0.00045 2.27401 A10 1.81175 -0.00007 0.00000 0.00017 0.00017 1.81192 A11 2.19786 0.00010 0.00000 0.00062 0.00062 2.19848 A12 2.26664 -0.00002 0.00000 -0.00058 -0.00058 2.26606 A13 2.29120 -0.00015 0.00000 -0.00080 -0.00080 2.29040 A14 1.86719 0.00014 0.00000 0.00096 0.00096 1.86815 A15 2.12322 0.00000 0.00000 -0.00020 -0.00020 2.12301 A16 2.25780 -0.00001 0.00000 -0.00049 -0.00049 2.25731 A17 1.89591 -0.00004 0.00000 -0.00019 -0.00019 1.89572 A18 2.12920 0.00005 0.00000 0.00064 0.00064 2.12984 A19 2.03237 0.00017 0.00000 0.00019 0.00019 2.03256 A20 2.03347 -0.00027 0.00000 -0.00102 -0.00102 2.03245 A21 1.79353 -0.00005 0.00000 -0.00079 -0.00079 1.79274 A22 1.89007 0.00005 0.00000 0.00171 0.00171 1.89179 A23 1.92803 0.00001 0.00000 -0.00093 -0.00093 1.92710 A24 1.95494 0.00000 0.00000 0.00005 0.00005 1.95499 A25 1.95574 -0.00001 0.00000 0.00007 0.00007 1.95581 A26 1.93569 -0.00001 0.00000 -0.00011 -0.00011 1.93558 A27 1.79327 -0.00036 0.00000 -0.00238 -0.00238 1.79089 A28 1.92089 0.00011 0.00000 0.00183 0.00183 1.92272 A29 1.89953 0.00024 0.00000 0.00040 0.00040 1.89993 A30 1.95524 0.00005 0.00000 0.00017 0.00017 1.95541 A31 1.95718 0.00005 0.00000 0.00086 0.00086 1.95804 A32 1.93232 -0.00009 0.00000 -0.00088 -0.00088 1.93144 D1 -2.35775 0.00000 0.00000 0.00021 0.00020 -2.35754 D2 0.66760 0.00006 0.00000 0.00185 0.00185 0.66944 D3 1.17616 -0.00002 0.00000 -0.00014 -0.00014 1.17601 D4 -2.08168 0.00004 0.00000 0.00150 0.00150 -2.08019 D5 0.03158 0.00002 0.00000 -0.00203 -0.00203 0.02956 D6 3.11209 -0.00005 0.00000 -0.00295 -0.00295 3.10914 D7 -2.73901 0.00002 0.00000 -0.00217 -0.00217 -2.74118 D8 0.34150 -0.00005 0.00000 -0.00310 -0.00310 0.33840 D9 1.02493 -0.00005 0.00000 -0.00167 -0.00167 1.02326 D10 -2.21974 -0.00002 0.00000 -0.00094 -0.00094 -2.22068 D11 -2.52930 -0.00001 0.00000 -0.00028 -0.00028 -2.52959 D12 0.50921 0.00002 0.00000 0.00045 0.00045 0.50965 D13 -0.41231 -0.00006 0.00000 -0.01049 -0.01049 -0.42279 D14 2.75472 0.00001 0.00000 -0.00906 -0.00906 2.74565 D15 2.35222 -0.00004 0.00000 -0.00920 -0.00920 2.34301 D16 -0.76395 0.00004 0.00000 -0.00778 -0.00778 -0.77172 D17 0.35170 0.00009 0.00000 0.00068 0.00068 0.35238 D18 -2.66722 0.00002 0.00000 -0.00117 -0.00117 -2.66838 D19 -2.68064 0.00005 0.00000 -0.00016 -0.00016 -2.68080 D20 0.58363 -0.00002 0.00000 -0.00200 -0.00200 0.58163 D21 3.10414 0.00010 0.00000 0.00280 0.00280 3.10694 D22 -0.09137 0.00003 0.00000 0.00195 0.00195 -0.08942 D23 -3.10692 -0.00003 0.00000 0.00266 0.00266 -3.10425 D24 0.05786 0.00004 0.00000 0.00398 0.00398 0.06184 D25 2.87701 -0.00001 0.00000 0.01794 0.01794 2.89494 D26 -1.33520 -0.00001 0.00000 0.01835 0.01835 -1.31685 D27 0.78780 0.00002 0.00000 0.01874 0.01873 0.80653 D28 -2.98771 0.00004 0.00000 0.01934 0.01934 -2.96837 D29 -0.90258 -0.00006 0.00000 0.01909 0.01909 -0.88349 D30 1.21787 0.00005 0.00000 0.01940 0.01940 1.23727 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.032358 0.001800 NO RMS Displacement 0.009135 0.001200 NO Predicted change in Energy=-2.808972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107890 1.651351 -0.435762 2 6 0 0.890124 1.020971 -0.684478 3 6 0 0.964838 2.199373 0.110004 4 6 0 -0.301976 2.748078 -0.014387 5 1 0 -1.826809 1.788686 -1.252057 6 1 0 0.642243 1.032695 -1.750313 7 1 0 1.796030 2.496521 0.730326 8 1 0 -0.619270 3.773175 0.060332 9 6 0 -1.403701 0.483959 0.426138 10 6 0 1.639923 -0.184409 -0.246626 11 8 0 -1.089209 0.235586 1.566466 12 8 0 -2.240933 -0.350205 -0.294248 13 8 0 2.617583 -0.263709 0.457616 14 8 0 1.055133 -1.297615 -0.815101 15 6 0 -2.627032 -1.592858 0.350340 16 1 0 -3.461379 -1.936697 -0.269396 17 1 0 -1.776560 -2.280717 0.311647 18 1 0 -2.932815 -1.407269 1.385908 19 6 0 1.629578 -2.583914 -0.458470 20 1 0 1.134791 -3.268005 -1.155119 21 1 0 2.715236 -2.565405 -0.602034 22 1 0 1.381561 -2.805232 0.584556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109810 0.000000 3 C 2.212327 1.423171 0.000000 4 C 1.424733 2.202958 1.386134 0.000000 5 H 1.096378 2.879802 3.133236 2.185721 0.000000 6 H 2.274587 1.094343 2.219456 2.616778 2.629830 7 H 3.241423 2.235975 1.078877 2.240426 4.189968 8 H 2.233158 3.226087 2.233544 1.075678 2.668091 9 C 1.480938 2.604512 2.941524 2.556187 2.167411 10 C 3.310025 1.485548 2.503066 3.524824 4.113664 11 O 2.452275 3.098602 3.193250 3.071066 3.301552 12 O 2.304352 3.440337 4.115912 3.665683 2.379864 13 O 4.283075 2.436985 2.986498 4.221075 5.185357 14 O 3.676815 2.328117 3.618411 4.341718 4.245206 15 C 3.667511 4.502592 5.228796 4.937878 3.826600 16 H 4.294260 5.277847 6.069795 5.656321 4.185202 17 H 4.057943 4.359428 5.256152 5.250665 4.359786 18 H 4.000498 4.979729 5.461455 5.113614 4.289083 19 C 5.042986 3.686877 4.862599 5.688431 5.629922 20 H 5.454095 4.321652 5.614413 6.289580 5.860938 21 H 5.694293 4.024913 5.125817 6.138567 6.325411 22 H 5.205722 4.061008 5.044296 5.833719 5.896683 6 7 8 9 10 6 H 0.000000 7 H 3.102834 0.000000 8 H 3.518534 2.812901 0.000000 9 C 3.037094 3.792257 3.401189 0.000000 10 C 2.176644 2.857654 4.567346 3.187943 0.000000 11 O 3.825484 3.759729 3.873476 1.208694 3.303310 12 O 3.513580 5.044866 4.444973 1.384104 3.884688 13 O 3.233818 2.892783 5.189556 4.090321 1.207503 14 O 2.544689 4.163261 5.411370 3.280328 1.379990 15 C 4.689822 6.035800 5.736682 2.411525 4.532880 16 H 5.277321 6.949332 6.386622 3.252289 5.393915 17 H 4.591404 5.980025 6.168638 2.792055 4.047041 18 H 5.345123 6.166955 5.826374 2.614591 5.007044 19 C 3.965292 5.220322 6.763065 4.403993 2.408861 20 H 4.369539 6.100975 7.357463 4.798078 3.254087 21 H 4.308383 5.314435 7.192723 5.226989 2.636619 22 H 4.552789 5.319926 6.895910 4.312953 2.761581 11 12 13 14 15 11 O 0.000000 12 O 2.265364 0.000000 13 O 3.901172 4.917108 0.000000 14 O 3.552572 3.468851 2.264955 0.000000 15 C 2.680871 1.452154 5.411481 3.873469 0.000000 16 H 3.703565 2.001765 6.346748 4.594029 1.094729 17 H 2.894616 2.075964 4.837160 3.202271 1.094509 18 H 2.475976 2.102143 5.742505 4.556336 1.095604 19 C 4.409279 4.471831 2.683042 1.453182 4.444670 20 H 4.962695 4.544245 3.718249 2.001098 4.384499 21 H 5.198244 5.437413 2.535784 2.099674 5.512957 22 H 4.039235 4.463397 2.828993 2.082908 4.194464 16 17 18 19 20 16 H 0.000000 17 H 1.815097 0.000000 18 H 1.816509 1.803850 0.000000 19 C 5.135414 3.505251 5.059807 0.000000 20 H 4.866382 3.406186 5.144373 1.094584 0.000000 21 H 6.217435 4.592613 6.098662 1.095266 1.815862 22 H 4.993762 3.212993 4.605465 1.094713 1.817010 21 22 21 H 0.000000 22 H 1.801167 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 -1.580106 1.039727 -0.609471 2 6 0 0.516987 1.271027 -0.609159 3 6 0 0.018374 2.370209 0.144896 4 6 0 -1.337962 2.363230 -0.140886 5 1 0 -2.192354 0.885214 -1.505754 6 1 0 0.412323 1.194329 -1.695783 7 1 0 0.581160 2.969866 0.843222 8 1 0 -2.046534 3.172555 -0.139913 9 6 0 -1.481287 -0.157877 0.256067 10 6 0 1.630579 0.465035 -0.046006 11 8 0 -1.229849 -0.271766 1.432822 12 8 0 -1.822180 -1.250227 -0.522589 13 8 0 2.467696 0.778247 0.765904 14 8 0 1.613174 -0.782707 -0.635251 15 6 0 -1.749623 -2.550549 0.119790 16 1 0 -2.296597 -3.194211 -0.576595 17 1 0 -0.696415 -2.836800 0.202027 18 1 0 -2.223515 -2.516076 1.107001 19 6 0 2.609525 -1.732472 -0.169453 20 1 0 2.516624 -2.549750 -0.891630 21 1 0 3.605044 -1.276302 -0.190896 22 1 0 2.350610 -2.047170 0.846581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0985780 0.8922983 0.5737993 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 428.5911475361 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000133 -0.000382 0.005121 Ang= -0.59 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) = -0.150780513994 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9962 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 -0.000104775 -0.000003601 0.000046526 2 6 0.000122125 -0.000037580 -0.000066050 3 6 0.000159499 0.000016031 0.000087810 4 6 -0.000124238 0.000129001 -0.000080245 5 1 0.000012500 -0.000007553 -0.000010075 6 1 -0.000007972 -0.000008665 -0.000014535 7 1 0.000009638 -0.000035691 0.000016638 8 1 -0.000022187 0.000008250 0.000007437 9 6 -0.000021493 -0.000012143 0.000026306 10 6 -0.000068502 0.000040591 -0.000011661 11 8 0.000003514 -0.000009948 -0.000004022 12 8 0.000026014 -0.000036051 -0.000024146 13 8 0.000004823 -0.000010948 -0.000005802 14 8 0.000070099 -0.000075000 0.000087974 15 6 -0.000023022 0.000026581 0.000025483 16 1 -0.000004821 0.000007020 -0.000002916 17 1 -0.000004295 -0.000002087 -0.000001060 18 1 0.000006712 -0.000010087 -0.000002341 19 6 -0.000025643 0.000022743 -0.000052648 20 1 -0.000016224 -0.000044170 0.000000800 21 1 0.000021547 0.000019079 -0.000000460 22 1 -0.000013299 0.000024228 -0.000023014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159499 RMS 0.000047360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271138 RMS 0.000048364 Search for a saddle point. Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38458 0.00013 0.00048 0.00221 0.00572 Eigenvalues --- 0.01163 0.01487 0.01770 0.02164 0.03191 Eigenvalues --- 0.03821 0.04733 0.05297 0.06000 0.06024 Eigenvalues --- 0.06033 0.06043 0.06196 0.08468 0.08909 Eigenvalues --- 0.09072 0.09448 0.10762 0.11165 0.11349 Eigenvalues --- 0.12054 0.13096 0.13421 0.14288 0.14343 Eigenvalues --- 0.14737 0.14863 0.14946 0.16797 0.17548 Eigenvalues --- 0.18358 0.21331 0.21537 0.24663 0.25661 Eigenvalues --- 0.25881 0.25918 0.26088 0.26269 0.26308 Eigenvalues --- 0.27674 0.27692 0.28368 0.29262 0.34241 Eigenvalues --- 0.35888 0.37440 0.38532 0.41252 0.50074 Eigenvalues --- 0.50196 0.57159 0.61317 0.92276 0.92780 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47210 0.45541 -0.27105 -0.24529 -0.23981 D9 D4 A11 A8 D10 1 -0.22320 -0.22119 -0.21984 -0.20923 -0.17120 RFO step: Lambda0=7.742944427D-08 Lambda=-1.07024663D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00785222 RMS(Int)= 0.00005650 Iteration 2 RMS(Cart)= 0.00005871 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69236 0.00008 0.00000 0.00013 0.00013 2.69249 R2 2.07185 0.00000 0.00000 -0.00003 -0.00003 2.07182 R3 2.79857 0.00004 0.00000 0.00015 0.00015 2.79871 R4 2.68940 0.00010 0.00000 0.00019 0.00019 2.68960 R5 2.06801 0.00002 0.00000 0.00008 0.00008 2.06809 R6 2.80728 0.00000 0.00000 -0.00006 -0.00006 2.80722 R7 2.61941 0.00027 0.00000 0.00050 0.00050 2.61991 R8 2.03878 0.00001 0.00000 -0.00002 -0.00002 2.03876 R9 2.03274 0.00001 0.00000 -0.00001 -0.00001 2.03273 R10 2.28410 0.00000 0.00000 -0.00001 -0.00001 2.28409 R11 2.61558 0.00001 0.00000 0.00000 0.00000 2.61558 R12 2.28185 0.00000 0.00000 0.00004 0.00004 2.28190 R13 2.60780 0.00002 0.00000 -0.00001 -0.00001 2.60779 R14 2.74417 0.00000 0.00000 -0.00005 -0.00005 2.74412 R15 2.74612 -0.00005 0.00000 -0.00026 -0.00026 2.74586 R16 2.06874 0.00000 0.00000 0.00001 0.00001 2.06875 R17 2.06832 0.00000 0.00000 -0.00001 -0.00001 2.06831 R18 2.07039 -0.00001 0.00000 0.00007 0.00007 2.07046 R19 2.06846 0.00003 0.00000 0.00011 0.00011 2.06857 R20 2.06975 0.00002 0.00000 0.00026 0.00026 2.07001 R21 2.06871 -0.00002 0.00000 -0.00009 -0.00009 2.06862 A1 2.08828 -0.00001 0.00000 0.00017 0.00017 2.08845 A2 2.15036 0.00002 0.00000 -0.00017 -0.00017 2.15019 A3 1.98349 -0.00001 0.00000 -0.00003 -0.00003 1.98347 A4 2.14925 0.00000 0.00000 -0.00002 -0.00002 2.14922 A5 2.07238 0.00002 0.00000 0.00026 0.00026 2.07264 A6 1.99334 -0.00002 0.00000 -0.00020 -0.00020 1.99314 A7 1.80256 0.00012 0.00000 -0.00016 -0.00016 1.80240 A8 2.20121 -0.00008 0.00000 -0.00020 -0.00020 2.20101 A9 2.27401 -0.00003 0.00000 0.00029 0.00029 2.27431 A10 1.81192 0.00014 0.00000 -0.00016 -0.00016 1.81175 A11 2.19848 -0.00008 0.00000 -0.00005 -0.00005 2.19842 A12 2.26606 -0.00006 0.00000 0.00025 0.00025 2.26630 A13 2.29040 0.00001 0.00000 0.00012 0.00012 2.29052 A14 1.86815 0.00000 0.00000 -0.00017 -0.00017 1.86798 A15 2.12301 -0.00001 0.00000 0.00005 0.00005 2.12306 A16 2.25731 -0.00002 0.00000 -0.00011 -0.00011 2.25719 A17 1.89572 0.00006 0.00000 0.00018 0.00017 1.89590 A18 2.12984 -0.00004 0.00000 -0.00008 -0.00008 2.12977 A19 2.03256 0.00001 0.00000 0.00037 0.00037 2.03293 A20 2.03245 0.00006 0.00000 0.00078 0.00078 2.03323 A21 1.79274 -0.00001 0.00000 0.00026 0.00026 1.79300 A22 1.89179 0.00000 0.00000 -0.00067 -0.00067 1.89111 A23 1.92710 0.00001 0.00000 0.00058 0.00058 1.92768 A24 1.95499 0.00000 0.00000 0.00002 0.00002 1.95501 A25 1.95581 0.00000 0.00000 -0.00015 -0.00015 1.95567 A26 1.93558 -0.00001 0.00000 -0.00002 -0.00002 1.93555 A27 1.79089 0.00005 0.00000 0.00093 0.00093 1.79182 A28 1.92272 -0.00002 0.00000 0.00065 0.00065 1.92337 A29 1.89993 -0.00005 0.00000 -0.00153 -0.00153 1.89840 A30 1.95541 0.00001 0.00000 0.00004 0.00004 1.95546 A31 1.95804 -0.00001 0.00000 -0.00030 -0.00030 1.95774 A32 1.93144 0.00002 0.00000 0.00021 0.00021 1.93165 D1 -2.35754 -0.00001 0.00000 0.00011 0.00011 -2.35743 D2 0.66944 0.00004 0.00000 0.00038 0.00038 0.66983 D3 1.17601 0.00000 0.00000 0.00018 0.00018 1.17620 D4 -2.08019 0.00005 0.00000 0.00046 0.00046 -2.07973 D5 0.02956 0.00000 0.00000 -0.00170 -0.00170 0.02786 D6 3.10914 -0.00003 0.00000 -0.00184 -0.00184 3.10730 D7 -2.74118 0.00001 0.00000 -0.00167 -0.00167 -2.74285 D8 0.33840 -0.00002 0.00000 -0.00181 -0.00181 0.33659 D9 1.02326 -0.00003 0.00000 -0.00031 -0.00031 1.02296 D10 -2.22068 0.00002 0.00000 -0.00084 -0.00084 -2.22153 D11 -2.52959 -0.00003 0.00000 -0.00024 -0.00024 -2.52983 D12 0.50965 0.00001 0.00000 -0.00077 -0.00077 0.50888 D13 -0.42279 -0.00001 0.00000 -0.00122 -0.00122 -0.42401 D14 2.74565 0.00002 0.00000 -0.00056 -0.00056 2.74509 D15 2.34301 -0.00001 0.00000 -0.00113 -0.00113 2.34189 D16 -0.77172 0.00002 0.00000 -0.00047 -0.00047 -0.77220 D17 0.35238 0.00010 0.00000 0.00065 0.00065 0.35302 D18 -2.66838 0.00005 0.00000 0.00039 0.00039 -2.66800 D19 -2.68080 0.00006 0.00000 0.00126 0.00126 -2.67954 D20 0.58163 0.00001 0.00000 0.00100 0.00100 0.58263 D21 3.10694 0.00005 0.00000 0.00196 0.00196 3.10890 D22 -0.08942 0.00003 0.00000 0.00184 0.00184 -0.08758 D23 -3.10425 -0.00004 0.00000 -0.00137 -0.00137 -3.10562 D24 0.06184 -0.00002 0.00000 -0.00077 -0.00077 0.06107 D25 2.89494 -0.00001 0.00000 -0.01007 -0.01007 2.88487 D26 -1.31685 -0.00001 0.00000 -0.01022 -0.01022 -1.32707 D27 0.80653 -0.00001 0.00000 -0.01032 -0.01032 0.79621 D28 -2.96837 -0.00002 0.00000 0.01725 0.01725 -2.95111 D29 -0.88349 0.00002 0.00000 0.01812 0.01812 -0.86537 D30 1.23727 -0.00001 0.00000 0.01780 0.01780 1.25508 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.029662 0.001800 NO RMS Displacement 0.007853 0.001200 NO Predicted change in Energy=-4.964133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107611 1.650127 -0.436799 2 6 0 0.890970 1.020940 -0.684669 3 6 0 0.964662 2.199552 0.109780 4 6 0 -0.302560 2.747717 -0.015780 5 1 0 -1.826079 1.786184 -1.253682 6 1 0 0.643598 1.032442 -1.750670 7 1 0 1.795191 2.496672 0.730982 8 1 0 -0.620623 3.772628 0.058138 9 6 0 -1.403329 0.483390 0.426151 10 6 0 1.640986 -0.184182 -0.246588 11 8 0 -1.088251 0.235560 1.566428 12 8 0 -2.241513 -0.350700 -0.293213 13 8 0 2.619031 -0.262977 0.457218 14 8 0 1.056590 -1.297748 -0.814748 15 6 0 -2.630157 -1.591750 0.352873 16 1 0 -3.471550 -1.929852 -0.260469 17 1 0 -1.783955 -2.284346 0.306072 18 1 0 -2.926431 -1.406261 1.391258 19 6 0 1.631759 -2.584034 -0.459791 20 1 0 1.150488 -3.265809 -1.168169 21 1 0 2.719510 -2.559984 -0.586780 22 1 0 1.368742 -2.813211 0.577799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109891 0.000000 3 C 2.212449 1.423273 0.000000 4 C 1.424804 2.203108 1.386399 0.000000 5 H 1.096360 2.879536 3.133391 2.185877 0.000000 6 H 2.274758 1.094387 2.219573 2.616721 2.629530 7 H 3.241390 2.235949 1.078865 2.240812 4.190141 8 H 2.233188 3.226215 2.233912 1.075672 2.668325 9 C 1.481016 2.605128 2.941545 2.556203 2.167447 10 C 3.309933 1.485517 2.503318 3.525150 4.113043 11 O 2.452405 3.098641 3.192732 3.071095 3.301794 12 O 2.304270 3.441959 4.116521 3.665610 2.379361 13 O 4.283350 2.436913 2.986921 4.221812 5.185097 14 O 3.676491 2.328233 3.618606 4.341823 4.244182 15 C 3.667628 4.505661 5.230276 4.938075 3.825964 16 H 4.293664 5.283815 6.071988 5.655265 4.183655 17 H 4.060711 4.365971 5.262962 5.255452 4.359337 18 H 3.998925 4.977281 5.457534 5.110772 4.289310 19 C 5.043094 3.687164 4.863345 5.689139 5.629006 20 H 5.458969 4.321729 5.615858 6.293000 5.864290 21 H 5.691607 4.021960 5.120339 6.134382 6.324264 22 H 5.204145 4.064826 5.050754 5.836910 5.891998 6 7 8 9 10 6 H 0.000000 7 H 3.103021 0.000000 8 H 3.518332 2.813705 0.000000 9 C 3.038078 3.791670 3.401051 0.000000 10 C 2.176516 2.857692 4.567722 3.188431 0.000000 11 O 3.825893 3.758302 3.873560 1.208687 3.303323 12 O 3.515839 5.044946 4.444386 1.384103 3.886348 13 O 3.233452 2.892978 5.190446 4.091138 1.207527 14 O 2.544857 4.163225 5.411441 3.280776 1.379984 15 C 4.693479 6.036710 5.735996 2.411780 4.536879 16 H 5.284915 6.950946 6.383383 3.251572 5.402369 17 H 4.596115 5.987401 6.172661 2.796365 4.055409 18 H 5.344538 6.161377 5.823646 2.611905 5.003731 19 C 3.965063 5.220941 6.763773 4.405195 2.409321 20 H 4.367059 6.101525 7.360724 4.808361 3.253664 21 H 4.309243 5.306660 7.188490 5.223597 2.631232 22 H 4.553751 5.329183 6.899341 4.309868 2.768669 11 12 13 14 15 11 O 0.000000 12 O 2.265386 0.000000 13 O 3.901643 4.918915 0.000000 14 O 3.552657 3.470790 2.264921 0.000000 15 C 2.681278 1.452128 5.415764 3.878387 0.000000 16 H 3.702252 2.001945 6.355212 4.605522 1.094734 17 H 2.902141 2.075448 4.847170 3.209098 1.094503 18 H 2.470863 2.102561 5.738613 4.554415 1.095640 19 C 4.410683 4.474122 2.683825 1.453047 4.450728 20 H 4.974892 4.557311 3.716921 2.001746 4.405601 21 H 5.191379 5.438646 2.525128 2.100122 5.517188 22 H 4.038466 4.456071 2.842790 2.081647 4.187333 16 17 18 19 20 16 H 0.000000 17 H 1.815106 0.000000 18 H 1.816453 1.803861 0.000000 19 C 5.148927 3.513327 5.058719 0.000000 20 H 4.896114 3.427479 5.160412 1.094641 0.000000 21 H 6.231595 4.599387 6.092649 1.095402 1.816049 22 H 4.991137 3.208276 4.592357 1.094666 1.816834 21 22 21 H 0.000000 22 H 1.801372 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 -1.576025 1.043982 -0.610404 2 6 0 0.521745 1.269815 -0.608655 3 6 0 0.025502 2.370090 0.145561 4 6 0 -1.330802 2.366961 -0.141725 5 1 0 -2.187570 0.890816 -1.507376 6 1 0 0.417658 1.193883 -1.695432 7 1 0 0.589364 2.967350 0.845054 8 1 0 -2.037285 3.178103 -0.141474 9 6 0 -1.481577 -0.153650 0.255716 10 6 0 1.632664 0.460327 -0.045318 11 8 0 -1.230461 -0.268080 1.432479 12 8 0 -1.826833 -1.244912 -0.522544 13 8 0 2.470799 0.771137 0.766500 14 8 0 1.611829 -0.787296 -0.634687 15 6 0 -1.761758 -2.545280 0.120484 16 1 0 -2.320094 -3.184535 -0.570933 17 1 0 -0.710541 -2.840919 0.194494 18 1 0 -2.227409 -2.505983 1.111470 19 6 0 2.605848 -1.740137 -0.170613 20 1 0 2.523225 -2.549162 -0.903341 21 1 0 3.600584 -1.281457 -0.175154 22 1 0 2.335809 -2.067535 0.838438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0986803 0.8914247 0.5734805 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 428.5460722204 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000067 0.000070 0.001583 Ang= -0.18 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) = -0.150780864049 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9962 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 -0.000011748 0.000009305 0.000057850 2 6 0.000035718 0.000032760 -0.000003726 3 6 -0.000072035 -0.000020123 0.000003589 4 6 0.000052551 -0.000040281 -0.000052061 5 1 0.000003896 0.000008329 -0.000000137 6 1 -0.000009831 0.000002370 0.000007840 7 1 -0.000004893 -0.000003223 -0.000001273 8 1 0.000004254 -0.000002894 0.000003343 9 6 -0.000011509 -0.000009296 -0.000021646 10 6 0.000010055 -0.000022635 0.000023083 11 8 -0.000000413 0.000002362 0.000000587 12 8 -0.000000162 0.000000255 -0.000011839 13 8 -0.000004376 0.000000319 -0.000007278 14 8 -0.000025355 0.000016592 -0.000048971 15 6 0.000000653 0.000007165 0.000025068 16 1 0.000001732 0.000007188 -0.000004925 17 1 -0.000004672 -0.000004586 -0.000000324 18 1 0.000006592 -0.000001037 -0.000004784 19 6 0.000037530 0.000009109 0.000027959 20 1 -0.000010935 0.000026695 0.000000519 21 1 -0.000005780 -0.000012354 0.000003898 22 1 0.000008728 -0.000006022 0.000003226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072035 RMS 0.000020826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083300 RMS 0.000021121 Search for a saddle point. Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38457 0.00037 0.00051 0.00210 0.00571 Eigenvalues --- 0.01161 0.01484 0.01771 0.02142 0.03191 Eigenvalues --- 0.03822 0.04734 0.05286 0.06001 0.06025 Eigenvalues --- 0.06034 0.06043 0.06192 0.08469 0.08912 Eigenvalues --- 0.09076 0.09447 0.10760 0.11165 0.11349 Eigenvalues --- 0.12054 0.13100 0.13420 0.14300 0.14351 Eigenvalues --- 0.14734 0.14863 0.14944 0.16796 0.17549 Eigenvalues --- 0.18363 0.21336 0.21544 0.24662 0.25661 Eigenvalues --- 0.25882 0.25919 0.26088 0.26268 0.26309 Eigenvalues --- 0.27673 0.27692 0.28369 0.29262 0.34243 Eigenvalues --- 0.35890 0.37440 0.38538 0.41266 0.50076 Eigenvalues --- 0.50201 0.57162 0.61386 0.92276 0.92780 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47212 0.45537 -0.27108 -0.24529 -0.23967 D9 D4 A11 A8 D10 1 -0.22353 -0.22082 -0.21983 -0.20930 -0.17156 RFO step: Lambda0=2.628999646D-08 Lambda=-4.00885834D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425048 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00001556 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 2.69249 -0.00002 0.00000 -0.00003 -0.00003 2.69246 R2 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R3 2.79871 -0.00001 0.00000 -0.00005 -0.00005 2.79867 R4 2.68960 -0.00004 0.00000 -0.00004 -0.00004 2.68955 R5 2.06809 -0.00001 0.00000 -0.00001 -0.00001 2.06808 R6 2.80722 0.00000 0.00000 0.00000 0.00000 2.80722 R7 2.61991 -0.00005 0.00000 -0.00020 -0.00020 2.61971 R8 2.03876 -0.00001 0.00000 -0.00001 -0.00001 2.03875 R9 2.03273 0.00000 0.00000 0.00000 0.00000 2.03272 R10 2.28409 0.00000 0.00000 0.00001 0.00001 2.28410 R11 2.61558 -0.00001 0.00000 -0.00003 -0.00003 2.61555 R12 2.28190 -0.00001 0.00000 -0.00002 -0.00002 2.28187 R13 2.60779 -0.00002 0.00000 0.00003 0.00003 2.60782 R14 2.74412 0.00000 0.00000 0.00003 0.00003 2.74415 R15 2.74586 0.00000 0.00000 0.00006 0.00006 2.74592 R16 2.06875 0.00000 0.00000 -0.00001 -0.00001 2.06874 R17 2.06831 0.00000 0.00000 -0.00001 -0.00001 2.06830 R18 2.07046 -0.00001 0.00000 0.00005 0.00005 2.07051 R19 2.06857 -0.00001 0.00000 -0.00002 -0.00002 2.06855 R20 2.07001 -0.00001 0.00000 -0.00012 -0.00012 2.06989 R21 2.06862 0.00000 0.00000 0.00003 0.00003 2.06865 A1 2.08845 -0.00002 0.00000 -0.00008 -0.00008 2.08837 A2 2.15019 0.00002 0.00000 0.00005 0.00005 2.15024 A3 1.98347 0.00000 0.00000 0.00002 0.00002 1.98349 A4 2.14922 0.00000 0.00000 -0.00005 -0.00005 2.14917 A5 2.07264 -0.00002 0.00000 -0.00003 -0.00003 2.07261 A6 1.99314 0.00001 0.00000 0.00005 0.00005 1.99319 A7 1.80240 0.00006 0.00000 -0.00002 -0.00002 1.80239 A8 2.20101 -0.00003 0.00000 0.00004 0.00004 2.20105 A9 2.27431 -0.00003 0.00000 -0.00001 -0.00001 2.27430 A10 1.81175 0.00008 0.00000 0.00002 0.00002 1.81177 A11 2.19842 -0.00003 0.00000 0.00002 0.00002 2.19845 A12 2.26630 -0.00005 0.00000 -0.00005 -0.00005 2.26626 A13 2.29052 -0.00001 0.00000 -0.00007 -0.00007 2.29045 A14 1.86798 0.00001 0.00000 0.00001 0.00001 1.86799 A15 2.12306 0.00000 0.00000 0.00005 0.00005 2.12311 A16 2.25719 0.00000 0.00000 0.00012 0.00012 2.25731 A17 1.89590 0.00000 0.00000 -0.00008 -0.00008 1.89582 A18 2.12977 0.00000 0.00000 -0.00003 -0.00003 2.12973 A19 2.03293 -0.00003 0.00000 0.00009 0.00009 2.03302 A20 2.03323 -0.00006 0.00000 -0.00034 -0.00034 2.03289 A21 1.79300 -0.00002 0.00000 0.00020 0.00020 1.79320 A22 1.89111 0.00001 0.00000 -0.00055 -0.00055 1.89056 A23 1.92768 0.00000 0.00000 0.00035 0.00035 1.92803 A24 1.95501 0.00000 0.00000 -0.00001 -0.00001 1.95500 A25 1.95567 0.00001 0.00000 -0.00006 -0.00006 1.95560 A26 1.93555 0.00000 0.00000 0.00006 0.00006 1.93562 A27 1.79182 -0.00005 0.00000 -0.00040 -0.00040 1.79143 A28 1.92337 0.00002 0.00000 -0.00042 -0.00042 1.92295 A29 1.89840 0.00002 0.00000 0.00077 0.00077 1.89917 A30 1.95546 0.00001 0.00000 0.00005 0.00005 1.95551 A31 1.95774 0.00001 0.00000 0.00007 0.00007 1.95781 A32 1.93165 -0.00001 0.00000 -0.00008 -0.00008 1.93157 D1 -2.35743 -0.00001 0.00000 -0.00003 -0.00003 -2.35746 D2 0.66983 0.00001 0.00000 -0.00006 -0.00006 0.66977 D3 1.17620 0.00000 0.00000 0.00001 0.00001 1.17620 D4 -2.07973 0.00002 0.00000 -0.00003 -0.00003 -2.07976 D5 0.02786 0.00000 0.00000 0.00048 0.00048 0.02834 D6 3.10730 -0.00002 0.00000 0.00046 0.00046 3.10775 D7 -2.74285 0.00001 0.00000 0.00053 0.00053 -2.74232 D8 0.33659 -0.00001 0.00000 0.00051 0.00051 0.33710 D9 1.02296 -0.00002 0.00000 0.00018 0.00018 1.02313 D10 -2.22153 0.00001 0.00000 0.00025 0.00025 -2.22127 D11 -2.52983 -0.00003 0.00000 0.00010 0.00010 -2.52972 D12 0.50888 0.00000 0.00000 0.00018 0.00018 0.50906 D13 -0.42401 0.00000 0.00000 0.00223 0.00223 -0.42178 D14 2.74509 0.00001 0.00000 0.00195 0.00195 2.74704 D15 2.34189 0.00000 0.00000 0.00214 0.00214 2.34403 D16 -0.77220 0.00000 0.00000 0.00186 0.00186 -0.77034 D17 0.35302 0.00004 0.00000 -0.00010 -0.00010 0.35293 D18 -2.66800 0.00002 0.00000 -0.00007 -0.00007 -2.66807 D19 -2.67954 0.00001 0.00000 -0.00018 -0.00018 -2.67972 D20 0.58263 -0.00001 0.00000 -0.00015 -0.00015 0.58247 D21 3.10890 0.00002 0.00000 -0.00043 -0.00043 3.10847 D22 -0.08758 0.00000 0.00000 -0.00046 -0.00046 -0.08804 D23 -3.10562 0.00000 0.00000 0.00012 0.00012 -3.10550 D24 0.06107 0.00000 0.00000 -0.00013 -0.00013 0.06093 D25 2.88487 0.00000 0.00000 -0.00755 -0.00755 2.87732 D26 -1.32707 -0.00001 0.00000 -0.00771 -0.00771 -1.33477 D27 0.79621 0.00000 0.00000 -0.00776 -0.00776 0.78845 D28 -2.95111 -0.00001 0.00000 -0.01024 -0.01024 -2.96135 D29 -0.86537 -0.00001 0.00000 -0.01059 -0.01059 -0.87597 D30 1.25508 0.00000 0.00000 -0.01046 -0.01046 1.24462 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.015547 0.001800 NO RMS Displacement 0.004251 0.001200 NO Predicted change in Energy=-1.872972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107643 1.650209 -0.437253 2 6 0 0.890851 1.020728 -0.683894 3 6 0 0.964334 2.199549 0.110225 4 6 0 -0.302673 2.747776 -0.016072 5 1 0 -1.825690 1.786275 -1.254514 6 1 0 0.644114 1.032015 -1.750040 7 1 0 1.794623 2.496815 0.731670 8 1 0 -0.620616 3.772749 0.057454 9 6 0 -1.403972 0.483681 0.425729 10 6 0 1.640429 -0.184377 -0.245008 11 8 0 -1.089842 0.236268 1.566365 12 8 0 -2.241411 -0.350704 -0.294132 13 8 0 2.616840 -0.263392 0.461015 14 8 0 1.057623 -1.297760 -0.815198 15 6 0 -2.630087 -1.591928 0.351633 16 1 0 -3.476067 -1.926371 -0.257380 17 1 0 -1.786020 -2.286625 0.298056 18 1 0 -2.919646 -1.408113 1.392237 19 6 0 1.632732 -2.583908 -0.459508 20 1 0 1.145112 -3.266953 -1.162282 21 1 0 2.719507 -2.562116 -0.594470 22 1 0 1.376969 -2.809459 0.580707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109753 0.000000 3 C 2.212373 1.423251 0.000000 4 C 1.424788 2.202993 1.386293 0.000000 5 H 1.096367 2.879456 3.133296 2.185818 0.000000 6 H 2.274693 1.094383 2.219519 2.616656 2.629523 7 H 3.241338 2.235946 1.078861 2.240703 4.190043 8 H 2.233184 3.226104 2.233788 1.075670 2.668248 9 C 1.480991 2.604975 2.941533 2.556202 2.167444 10 C 3.309768 1.485519 2.503278 3.524993 4.112974 11 O 2.452352 3.098740 3.192875 3.071060 3.301719 12 O 2.304249 3.441483 4.116320 3.665596 2.379461 13 O 4.282584 2.436969 2.986622 4.221173 5.184616 14 O 3.677192 2.328185 3.618879 4.342277 4.244734 15 C 3.667646 4.505030 5.230051 4.938126 3.826097 16 H 4.293449 5.285573 6.072520 5.654759 4.183510 17 H 4.061962 4.366744 5.265500 5.257774 4.358964 18 H 3.997965 4.972875 5.453813 5.109138 4.290238 19 C 5.043600 3.687023 4.863416 5.689400 5.629495 20 H 5.457019 4.321772 5.615568 6.291807 5.862532 21 H 5.693459 4.023525 5.123542 6.137024 6.324791 22 H 5.205591 4.062740 5.047948 5.836112 5.894560 6 7 8 9 10 6 H 0.000000 7 H 3.102933 0.000000 8 H 3.518267 2.813530 0.000000 9 C 3.037976 3.791743 3.401065 0.000000 10 C 2.176551 2.857703 4.567566 3.188192 0.000000 11 O 3.826011 3.758580 3.873459 1.208694 3.303391 12 O 3.515371 5.044819 4.444486 1.384089 3.885712 13 O 3.233959 2.892756 5.189838 4.089779 1.207514 14 O 2.544164 4.163504 5.411846 3.282207 1.380000 15 C 4.692813 6.036580 5.736225 2.411846 4.535910 16 H 5.287340 6.951472 6.382217 3.250933 5.404925 17 H 4.594956 5.990853 6.175118 2.799439 4.056466 18 H 5.341209 6.157040 5.823103 2.609654 4.997238 19 C 3.964560 5.221002 6.764016 4.406282 2.409111 20 H 4.367789 6.101634 7.359549 4.804879 3.254074 21 H 4.308175 5.311011 7.191102 5.226927 2.634421 22 H 4.552623 5.324825 6.898522 4.313053 2.764465 11 12 13 14 15 11 O 0.000000 12 O 2.265413 0.000000 13 O 3.900122 4.917364 0.000000 14 O 3.554812 3.471607 2.264904 0.000000 15 C 2.681460 1.452143 5.413613 3.879077 0.000000 16 H 3.700962 2.002112 6.356500 4.610928 1.094729 17 H 2.908309 2.075057 4.848216 3.209906 1.094497 18 H 2.466271 2.102845 5.729768 4.550123 1.095668 19 C 4.412478 4.474766 2.683398 1.453080 4.451247 20 H 4.971226 4.552662 3.717855 2.001460 4.398838 21 H 5.197240 5.439785 2.531545 2.099804 5.518562 22 H 4.041427 4.461334 2.834442 2.082250 4.194205 16 17 18 19 20 16 H 0.000000 17 H 1.815089 0.000000 18 H 1.816433 1.803918 0.000000 19 C 5.154903 3.514277 5.053276 0.000000 20 H 4.896049 3.418357 5.148117 1.094630 0.000000 21 H 6.237222 4.601334 6.089235 1.095340 1.816019 22 H 5.003418 3.218346 4.591651 1.094684 1.816884 21 22 21 H 0.000000 22 H 1.801284 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 -1.577409 1.041883 -0.610675 2 6 0 0.519958 1.270147 -0.608695 3 6 0 0.022369 2.370110 0.145049 4 6 0 -1.333798 2.365267 -0.142350 5 1 0 -2.188724 0.887826 -1.507659 6 1 0 0.416173 1.193810 -1.695468 7 1 0 0.585451 2.968353 0.844323 8 1 0 -2.041213 3.175593 -0.142409 9 6 0 -1.481654 -0.155417 0.255721 10 6 0 1.631684 0.462115 -0.044853 11 8 0 -1.230942 -0.269164 1.432643 12 8 0 -1.824968 -1.247331 -0.522458 13 8 0 2.468111 0.773385 0.768530 14 8 0 1.613836 -0.784883 -0.635681 15 6 0 -1.757829 -2.547586 0.120618 16 1 0 -2.321770 -3.186321 -0.566710 17 1 0 -0.706499 -2.844528 0.187364 18 1 0 -2.216582 -2.507466 1.114813 19 6 0 2.609111 -1.736187 -0.171040 20 1 0 2.521305 -2.549315 -0.898589 21 1 0 3.604193 -1.278572 -0.184101 22 1 0 2.344782 -2.057431 0.841514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0986314 0.8913606 0.5735477 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 428.5458285240 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000016 -0.000673 Ang= 0.08 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) = -0.150781103515 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9962 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 -0.000028117 -0.000008588 0.000033928 2 6 0.000041667 -0.000003101 -0.000031900 3 6 0.000010268 -0.000005666 0.000035173 4 6 -0.000005353 0.000033533 -0.000041371 5 1 0.000006770 0.000000500 -0.000005365 6 1 -0.000004283 -0.000000587 -0.000000460 7 1 0.000002649 -0.000005415 0.000002397 8 1 -0.000005177 0.000001854 0.000007386 9 6 -0.000009118 -0.000010528 -0.000004444 10 6 -0.000018563 -0.000004427 0.000013565 11 8 -0.000000504 -0.000001446 -0.000002837 12 8 -0.000001674 -0.000010184 -0.000005376 13 8 0.000002907 -0.000000241 -0.000007574 14 8 0.000002802 -0.000006565 -0.000007665 15 6 -0.000001170 0.000009170 0.000015191 16 1 0.000001387 0.000006568 -0.000004813 17 1 -0.000003396 -0.000003664 0.000001890 18 1 0.000001967 -0.000002342 -0.000001560 19 6 0.000011782 0.000007489 0.000002503 20 1 -0.000007891 0.000004798 0.000000769 21 1 0.000000112 -0.000000785 0.000001761 22 1 0.000002936 -0.000000374 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041667 RMS 0.000012938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056036 RMS 0.000014940 Search for a saddle point. Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38454 0.00034 0.00058 0.00211 0.00562 Eigenvalues --- 0.01159 0.01478 0.01769 0.02116 0.03192 Eigenvalues --- 0.03821 0.04734 0.05269 0.06001 0.06024 Eigenvalues --- 0.06034 0.06044 0.06187 0.08469 0.08915 Eigenvalues --- 0.09080 0.09443 0.10755 0.11165 0.11350 Eigenvalues --- 0.12054 0.13104 0.13417 0.14305 0.14358 Eigenvalues --- 0.14731 0.14854 0.14949 0.16796 0.17548 Eigenvalues --- 0.18367 0.21341 0.21551 0.24651 0.25661 Eigenvalues --- 0.25883 0.25920 0.26083 0.26267 0.26308 Eigenvalues --- 0.27673 0.27692 0.28369 0.29240 0.34245 Eigenvalues --- 0.35891 0.37440 0.38542 0.41282 0.50078 Eigenvalues --- 0.50204 0.57164 0.61458 0.92276 0.92780 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47222 0.45533 -0.27113 -0.24537 -0.23953 D9 D4 A11 A8 D10 1 -0.22393 -0.22031 -0.21979 -0.20940 -0.17188 RFO step: Lambda0=9.986360600D-09 Lambda=-1.85280332D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355543 RMS(Int)= 0.00001187 Iteration 2 RMS(Cart)= 0.00001221 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 2.69246 0.00003 0.00000 0.00005 0.00005 2.69251 R2 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07182 R3 2.79867 0.00001 0.00000 0.00003 0.00003 2.79870 R4 2.68955 0.00002 0.00000 0.00006 0.00006 2.68961 R5 2.06808 0.00000 0.00000 0.00001 0.00001 2.06809 R6 2.80722 0.00000 0.00000 -0.00003 -0.00003 2.80719 R7 2.61971 0.00005 0.00000 0.00011 0.00011 2.61982 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03272 0.00000 0.00000 0.00000 0.00000 2.03272 R10 2.28410 0.00000 0.00000 0.00000 0.00000 2.28410 R11 2.61555 0.00000 0.00000 -0.00001 -0.00001 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60782 -0.00001 0.00000 0.00002 0.00002 2.60784 R14 2.74415 0.00000 0.00000 0.00000 0.00000 2.74415 R15 2.74592 -0.00001 0.00000 -0.00002 -0.00002 2.74591 R16 2.06874 0.00000 0.00000 0.00000 0.00000 2.06873 R17 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 R18 2.07051 0.00000 0.00000 0.00004 0.00004 2.07055 R19 2.06855 0.00000 0.00000 0.00001 0.00001 2.06856 R20 2.06989 0.00000 0.00000 -0.00006 -0.00006 2.06983 R21 2.06865 0.00000 0.00000 0.00002 0.00002 2.06867 A1 2.08837 -0.00001 0.00000 0.00002 0.00002 2.08839 A2 2.15024 0.00001 0.00000 -0.00003 -0.00003 2.15021 A3 1.98349 -0.00001 0.00000 0.00002 0.00002 1.98350 A4 2.14917 0.00000 0.00000 0.00000 0.00000 2.14917 A5 2.07261 0.00000 0.00000 0.00005 0.00005 2.07266 A6 1.99319 0.00000 0.00000 -0.00001 -0.00001 1.99318 A7 1.80239 0.00004 0.00000 -0.00001 -0.00001 1.80237 A8 2.20105 -0.00002 0.00000 -0.00002 -0.00002 2.20103 A9 2.27430 -0.00002 0.00000 0.00004 0.00004 2.27434 A10 1.81177 0.00006 0.00000 -0.00004 -0.00004 1.81173 A11 2.19845 -0.00003 0.00000 -0.00001 -0.00001 2.19843 A12 2.26626 -0.00003 0.00000 0.00007 0.00007 2.26633 A13 2.29045 0.00000 0.00000 0.00000 0.00000 2.29045 A14 1.86799 0.00001 0.00000 -0.00001 -0.00001 1.86798 A15 2.12311 -0.00001 0.00000 0.00000 0.00000 2.12312 A16 2.25731 -0.00001 0.00000 0.00000 0.00000 2.25731 A17 1.89582 0.00001 0.00000 0.00007 0.00007 1.89589 A18 2.12973 -0.00001 0.00000 -0.00007 -0.00007 2.12966 A19 2.03302 -0.00001 0.00000 0.00008 0.00008 2.03310 A20 2.03289 -0.00002 0.00000 -0.00015 -0.00015 2.03274 A21 1.79320 -0.00002 0.00000 0.00006 0.00006 1.79326 A22 1.89056 0.00001 0.00000 -0.00030 -0.00030 1.89026 A23 1.92803 0.00000 0.00000 0.00026 0.00026 1.92830 A24 1.95500 0.00000 0.00000 0.00001 0.00001 1.95501 A25 1.95560 0.00000 0.00000 -0.00004 -0.00004 1.95556 A26 1.93562 0.00000 0.00000 0.00001 0.00001 1.93563 A27 1.79143 -0.00001 0.00000 -0.00019 -0.00019 1.79124 A28 1.92295 0.00000 0.00000 -0.00043 -0.00043 1.92252 A29 1.89917 0.00000 0.00000 0.00056 0.00056 1.89973 A30 1.95551 0.00001 0.00000 0.00010 0.00010 1.95561 A31 1.95781 0.00000 0.00000 -0.00002 -0.00002 1.95780 A32 1.93157 0.00000 0.00000 -0.00003 -0.00003 1.93154 D1 -2.35746 0.00000 0.00000 0.00004 0.00004 -2.35742 D2 0.66977 0.00002 0.00000 0.00019 0.00019 0.66996 D3 1.17620 0.00001 0.00000 0.00001 0.00001 1.17621 D4 -2.07976 0.00002 0.00000 0.00017 0.00017 -2.07959 D5 0.02834 0.00000 0.00000 -0.00035 -0.00035 0.02798 D6 3.10775 -0.00002 0.00000 -0.00045 -0.00045 3.10730 D7 -2.74232 0.00001 0.00000 -0.00038 -0.00038 -2.74270 D8 0.33710 -0.00001 0.00000 -0.00048 -0.00048 0.33661 D9 1.02313 -0.00002 0.00000 -0.00018 -0.00018 1.02295 D10 -2.22127 0.00001 0.00000 -0.00011 -0.00011 -2.22138 D11 -2.52972 -0.00002 0.00000 -0.00007 -0.00007 -2.52979 D12 0.50906 0.00001 0.00000 0.00000 0.00000 0.50906 D13 -0.42178 -0.00001 0.00000 -0.00027 -0.00027 -0.42205 D14 2.74704 0.00001 0.00000 -0.00022 -0.00022 2.74682 D15 2.34403 -0.00001 0.00000 -0.00016 -0.00016 2.34387 D16 -0.77034 0.00000 0.00000 -0.00012 -0.00012 -0.77046 D17 0.35293 0.00004 0.00000 0.00020 0.00020 0.35313 D18 -2.66807 0.00002 0.00000 0.00005 0.00005 -2.66802 D19 -2.67972 0.00002 0.00000 0.00013 0.00013 -2.67959 D20 0.58247 0.00000 0.00000 -0.00002 -0.00002 0.58245 D21 3.10847 0.00002 0.00000 0.00041 0.00041 3.10888 D22 -0.08804 0.00001 0.00000 0.00032 0.00032 -0.08772 D23 -3.10550 -0.00001 0.00000 -0.00028 -0.00028 -3.10577 D24 0.06093 0.00000 0.00000 -0.00024 -0.00024 0.06070 D25 2.87732 0.00000 0.00000 -0.00482 -0.00482 2.87250 D26 -1.33477 0.00000 0.00000 -0.00491 -0.00491 -1.33968 D27 0.78845 0.00000 0.00000 -0.00492 -0.00492 0.78353 D28 -2.96135 -0.00001 0.00000 -0.00805 -0.00805 -2.96940 D29 -0.87597 0.00000 0.00000 -0.00824 -0.00824 -0.88420 D30 1.24462 0.00000 0.00000 -0.00818 -0.00818 1.23643 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.015567 0.001800 NO RMS Displacement 0.003556 0.001200 NO Predicted change in Energy=-8.764711D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107533 1.649916 -0.437750 2 6 0 0.891265 1.020803 -0.683358 3 6 0 0.964060 2.199521 0.111030 4 6 0 -0.302976 2.747635 -0.016079 5 1 0 -1.825057 1.785818 -1.255490 6 1 0 0.645113 1.032229 -1.749641 7 1 0 1.793916 2.496787 0.733052 8 1 0 -0.621167 3.772540 0.057339 9 6 0 -1.404228 0.483385 0.425128 10 6 0 1.640708 -0.184290 -0.244265 11 8 0 -1.090511 0.235943 1.565874 12 8 0 -2.241560 -0.350875 -0.294994 13 8 0 2.616830 -0.263322 0.462153 14 8 0 1.058283 -1.297713 -0.814789 15 6 0 -2.631043 -1.591864 0.350735 16 1 0 -3.480022 -1.923542 -0.255608 17 1 0 -1.788774 -2.288407 0.293124 18 1 0 -2.916397 -1.408816 1.392657 19 6 0 1.633746 -2.583682 -0.459063 20 1 0 1.140090 -3.267949 -1.156421 21 1 0 2.719519 -2.563703 -0.601887 22 1 0 1.385207 -2.806055 0.583594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109811 0.000000 3 C 2.212402 1.423280 0.000000 4 C 1.424817 2.203048 1.386350 0.000000 5 H 1.096362 2.879408 3.133321 2.185855 0.000000 6 H 2.274723 1.094386 2.219548 2.616625 2.629415 7 H 3.241354 2.235961 1.078860 2.240776 4.190077 8 H 2.233203 3.226164 2.233879 1.075669 2.668321 9 C 1.481007 2.605158 2.941524 2.556218 2.167466 10 C 3.309771 1.485503 2.503326 3.525077 4.112838 11 O 2.452370 3.098788 3.192721 3.071056 3.301782 12 O 2.304248 3.441935 4.116475 3.665605 2.379387 13 O 4.282661 2.436955 2.986726 4.221355 5.184558 14 O 3.677151 2.328237 3.618931 4.342327 4.244530 15 C 3.667687 4.505778 5.230375 4.938188 3.826004 16 H 4.293190 5.287749 6.073214 5.654281 4.183064 17 H 4.063085 4.368867 5.268088 5.259746 4.358765 18 H 3.997277 4.971034 5.451661 5.107895 4.290617 19 C 5.043652 3.686990 4.863385 5.689470 5.629400 20 H 5.454695 4.321932 5.615215 6.290475 5.860246 21 H 5.694546 4.024653 5.126225 6.139133 6.324453 22 H 5.206975 4.061280 5.045441 5.835499 5.896892 6 7 8 9 10 6 H 0.000000 7 H 3.102973 0.000000 8 H 3.518230 2.813673 0.000000 9 C 3.038198 3.791665 3.401028 0.000000 10 C 2.176531 2.857761 4.567663 3.188340 0.000000 11 O 3.826108 3.758314 3.873432 1.208696 3.303446 12 O 3.515943 5.044910 4.444362 1.384084 3.886171 13 O 3.233907 2.892883 5.190055 4.089969 1.207513 14 O 2.544266 4.163555 5.411896 3.282326 1.380009 15 C 4.693681 6.036844 5.736071 2.411901 4.536865 16 H 5.290128 6.952062 6.380935 3.250480 5.408049 17 H 4.596011 5.993937 6.176891 2.801452 4.059241 18 H 5.340139 6.154336 5.822165 2.608293 4.994615 19 C 3.964568 5.220915 6.764086 4.406583 2.408997 20 H 4.369033 6.101621 7.358242 4.800766 3.254473 21 H 4.307113 5.314824 7.193241 5.229224 2.636917 22 H 4.552379 5.320668 6.897854 4.315840 2.761210 11 12 13 14 15 11 O 0.000000 12 O 2.265413 0.000000 13 O 3.900236 4.917813 0.000000 14 O 3.554852 3.472125 2.264865 0.000000 15 C 2.681544 1.452142 5.414574 3.880219 0.000000 16 H 3.700126 2.002155 6.359490 4.615253 1.094727 17 H 2.912011 2.074833 4.851689 3.211648 1.094491 18 H 2.463553 2.103048 5.726656 4.547883 1.095689 19 C 4.412736 4.475527 2.683125 1.453071 4.452854 20 H 4.966260 4.548289 3.718645 2.001309 4.393430 21 H 5.201301 5.440872 2.536627 2.099467 5.520912 22 H 4.043243 4.466908 2.827920 2.082655 4.202232 16 17 18 19 20 16 H 0.000000 17 H 1.815091 0.000000 18 H 1.816424 1.803937 0.000000 19 C 5.160214 3.516620 5.051038 0.000000 20 H 4.895338 3.411587 5.138994 1.094635 0.000000 21 H 6.242117 4.604513 6.088967 1.095308 1.816058 22 H 5.015331 3.229007 4.594634 1.094695 1.816887 21 22 21 H 0.000000 22 H 1.801247 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 -1.576411 1.043021 -0.610831 2 6 0 0.521173 1.269826 -0.608610 3 6 0 0.024240 2.370020 0.145284 4 6 0 -1.331921 2.366247 -0.142429 5 1 0 -2.187593 0.889402 -1.507975 6 1 0 0.417417 1.193727 -1.695405 7 1 0 0.587657 2.967715 0.844758 8 1 0 -2.038785 3.177054 -0.142530 9 6 0 -1.481749 -0.154338 0.255629 10 6 0 1.632216 0.460854 -0.044815 11 8 0 -1.231092 -0.268267 1.432548 12 8 0 -1.826259 -1.245937 -0.522455 13 8 0 2.468917 0.771393 0.768562 14 8 0 1.613423 -0.786127 -0.635671 15 6 0 -1.760892 -2.546230 0.120726 16 1 0 -2.329805 -3.183289 -0.564053 17 1 0 -0.710235 -2.846479 0.183013 18 1 0 -2.215272 -2.504524 1.116886 19 6 0 2.608248 -1.737935 -0.171128 20 1 0 2.513805 -2.554730 -0.893730 21 1 0 3.604471 -1.283202 -0.192496 22 1 0 2.349009 -2.052958 0.844703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0987038 0.8911285 0.5734711 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 428.5352844574 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000046 0.000420 Ang= 0.05 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) = -0.150781209732 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9962 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 -0.000001956 0.000002443 0.000035890 2 6 0.000020352 0.000022956 -0.000004621 3 6 -0.000035411 -0.000007460 0.000000454 4 6 0.000023798 -0.000019020 -0.000030890 5 1 0.000003242 0.000003458 -0.000001435 6 1 -0.000004108 0.000001403 0.000002667 7 1 -0.000002464 -0.000004307 0.000001471 8 1 0.000001911 -0.000001739 0.000003861 9 6 -0.000004509 -0.000001658 -0.000015417 10 6 -0.000003185 -0.000005157 0.000002747 11 8 0.000001746 0.000002357 -0.000001235 12 8 -0.000001867 -0.000003125 0.000002982 13 8 0.000002060 0.000001060 0.000001032 14 8 -0.000005334 0.000006407 -0.000001856 15 6 -0.000003275 0.000004512 0.000007227 16 1 0.000000208 0.000000659 -0.000002885 17 1 -0.000001438 -0.000001943 0.000002534 18 1 0.000001259 -0.000000226 -0.000003308 19 6 0.000011043 -0.000000036 -0.000002590 20 1 -0.000001964 0.000002270 0.000000828 21 1 -0.000001197 -0.000002195 0.000001309 22 1 0.000001086 -0.000000658 0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035890 RMS 0.000009719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000043758 RMS 0.000010354 Search for a saddle point. Step number 36 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38448 0.00030 0.00093 0.00207 0.00547 Eigenvalues --- 0.01155 0.01470 0.01756 0.02071 0.03191 Eigenvalues --- 0.03819 0.04734 0.05232 0.06001 0.06024 Eigenvalues --- 0.06034 0.06044 0.06180 0.08469 0.08916 Eigenvalues --- 0.09083 0.09434 0.10741 0.11164 0.11350 Eigenvalues --- 0.12054 0.13107 0.13412 0.14307 0.14359 Eigenvalues --- 0.14726 0.14837 0.14957 0.16796 0.17543 Eigenvalues --- 0.18366 0.21343 0.21556 0.24611 0.25661 Eigenvalues --- 0.25880 0.25921 0.26068 0.26264 0.26306 Eigenvalues --- 0.27673 0.27692 0.28369 0.29170 0.34245 Eigenvalues --- 0.35890 0.37440 0.38539 0.41292 0.50078 Eigenvalues --- 0.50205 0.57165 0.61485 0.92277 0.92780 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47243 0.45530 -0.27116 -0.24551 -0.23923 D9 A11 D4 A8 D10 1 -0.22466 -0.21975 -0.21937 -0.20963 -0.17229 RFO step: Lambda0=5.461038732D-09 Lambda=-5.71791066D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143973 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 3 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 2.69251 -0.00001 0.00000 -0.00001 -0.00001 2.69250 R2 2.07182 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79870 0.00000 0.00000 -0.00004 -0.00004 2.79866 R4 2.68961 -0.00002 0.00000 -0.00003 -0.00003 2.68958 R5 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R6 2.80719 0.00000 0.00000 0.00001 0.00001 2.80720 R7 2.61982 -0.00002 0.00000 -0.00009 -0.00009 2.61974 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03272 0.00000 0.00000 -0.00001 -0.00001 2.03271 R10 2.28410 0.00000 0.00000 0.00001 0.00001 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28186 R13 2.60784 -0.00001 0.00000 0.00000 0.00000 2.60784 R14 2.74415 0.00000 0.00000 0.00000 0.00000 2.74415 R15 2.74591 0.00000 0.00000 0.00002 0.00002 2.74593 R16 2.06873 0.00000 0.00000 0.00000 0.00000 2.06874 R17 2.06829 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06983 0.00000 0.00000 -0.00004 -0.00004 2.06979 R21 2.06867 0.00000 0.00000 0.00001 0.00001 2.06868 A1 2.08839 -0.00001 0.00000 -0.00004 -0.00004 2.08836 A2 2.15021 0.00001 0.00000 -0.00001 -0.00001 2.15020 A3 1.98350 0.00000 0.00000 0.00004 0.00004 1.98354 A4 2.14917 0.00000 0.00000 -0.00002 -0.00002 2.14916 A5 2.07266 -0.00001 0.00000 0.00002 0.00002 2.07268 A6 1.99318 0.00000 0.00000 0.00001 0.00001 1.99320 A7 1.80237 0.00003 0.00000 -0.00002 -0.00002 1.80235 A8 2.20103 -0.00002 0.00000 0.00000 0.00000 2.20103 A9 2.27434 -0.00001 0.00000 0.00002 0.00002 2.27436 A10 1.81173 0.00004 0.00000 -0.00001 -0.00001 1.81172 A11 2.19843 -0.00002 0.00000 0.00003 0.00003 2.19846 A12 2.26633 -0.00003 0.00000 -0.00001 -0.00001 2.26633 A13 2.29045 -0.00001 0.00000 -0.00003 -0.00003 2.29043 A14 1.86798 0.00001 0.00000 0.00004 0.00004 1.86801 A15 2.12312 0.00000 0.00000 -0.00001 -0.00001 2.12310 A16 2.25731 0.00000 0.00000 0.00003 0.00003 2.25734 A17 1.89589 0.00000 0.00000 -0.00003 -0.00003 1.89586 A18 2.12966 0.00000 0.00000 0.00000 0.00000 2.12966 A19 2.03310 0.00000 0.00000 0.00002 0.00002 2.03312 A20 2.03274 -0.00001 0.00000 -0.00008 -0.00008 2.03266 A21 1.79326 0.00000 0.00000 0.00000 0.00000 1.79326 A22 1.89026 0.00001 0.00000 -0.00002 -0.00002 1.89024 A23 1.92830 0.00000 0.00000 0.00004 0.00004 1.92834 A24 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A25 1.95556 0.00000 0.00000 0.00001 0.00001 1.95557 A26 1.93563 0.00000 0.00000 -0.00002 -0.00002 1.93561 A27 1.79124 0.00000 0.00000 -0.00010 -0.00010 1.79114 A28 1.92252 0.00000 0.00000 -0.00015 -0.00015 1.92237 A29 1.89973 0.00000 0.00000 0.00024 0.00024 1.89997 A30 1.95561 0.00000 0.00000 0.00003 0.00003 1.95564 A31 1.95780 0.00000 0.00000 0.00000 0.00000 1.95780 A32 1.93154 0.00000 0.00000 -0.00002 -0.00002 1.93152 D1 -2.35742 0.00000 0.00000 0.00001 0.00001 -2.35741 D2 0.66996 0.00001 0.00000 0.00017 0.00017 0.67013 D3 1.17621 0.00000 0.00000 0.00003 0.00003 1.17624 D4 -2.07959 0.00002 0.00000 0.00019 0.00019 -2.07940 D5 0.02798 0.00000 0.00000 -0.00052 -0.00052 0.02747 D6 3.10730 -0.00001 0.00000 -0.00056 -0.00056 3.10674 D7 -2.74270 0.00001 0.00000 -0.00049 -0.00049 -2.74319 D8 0.33661 -0.00001 0.00000 -0.00053 -0.00053 0.33609 D9 1.02295 -0.00001 0.00000 -0.00015 -0.00015 1.02281 D10 -2.22138 0.00000 0.00000 -0.00013 -0.00013 -2.22151 D11 -2.52979 -0.00002 0.00000 -0.00008 -0.00008 -2.52987 D12 0.50906 0.00000 0.00000 -0.00006 -0.00006 0.50900 D13 -0.42205 0.00000 0.00000 0.00039 0.00039 -0.42166 D14 2.74682 0.00001 0.00000 0.00035 0.00035 2.74717 D15 2.34387 0.00000 0.00000 0.00044 0.00044 2.34431 D16 -0.77046 0.00000 0.00000 0.00041 0.00041 -0.77004 D17 0.35313 0.00003 0.00000 0.00018 0.00018 0.35331 D18 -2.66802 0.00002 0.00000 0.00001 0.00001 -2.66801 D19 -2.67959 0.00001 0.00000 0.00017 0.00017 -2.67942 D20 0.58245 0.00000 0.00000 0.00000 0.00000 0.58245 D21 3.10888 0.00002 0.00000 0.00042 0.00042 3.10930 D22 -0.08772 0.00001 0.00000 0.00038 0.00038 -0.08733 D23 -3.10577 -0.00001 0.00000 -0.00033 -0.00033 -3.10610 D24 0.06070 0.00000 0.00000 -0.00036 -0.00036 0.06034 D25 2.87250 0.00000 0.00000 -0.00098 -0.00098 2.87153 D26 -1.33968 0.00000 0.00000 -0.00099 -0.00099 -1.34067 D27 0.78353 0.00000 0.00000 -0.00101 -0.00101 0.78252 D28 -2.96940 0.00000 0.00000 -0.00333 -0.00333 -2.97273 D29 -0.88420 0.00000 0.00000 -0.00342 -0.00342 -0.88762 D30 1.23643 0.00000 0.00000 -0.00339 -0.00339 1.23305 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007250 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-2.585902D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107411 1.649586 -0.438080 2 6 0 0.891512 1.020734 -0.683049 3 6 0 0.963888 2.199409 0.111411 4 6 0 -0.303093 2.747411 -0.016247 5 1 0 -1.824613 1.785369 -1.256126 6 1 0 0.645695 1.032195 -1.749409 7 1 0 1.793456 2.496705 0.733801 8 1 0 -0.621388 3.772288 0.057057 9 6 0 -1.404375 0.483183 0.424846 10 6 0 1.640903 -0.184325 -0.243758 11 8 0 -1.090696 0.235748 1.565607 12 8 0 -2.241953 -0.350918 -0.295172 13 8 0 2.616557 -0.263372 0.463300 14 8 0 1.059042 -1.297695 -0.814952 15 6 0 -2.632158 -1.591521 0.350861 16 1 0 -3.481820 -1.922455 -0.254936 17 1 0 -1.790551 -2.288817 0.292729 18 1 0 -2.916673 -1.408216 1.392967 19 6 0 1.634841 -2.583586 -0.459448 20 1 0 1.139048 -3.268222 -1.154925 21 1 0 2.720213 -2.564101 -0.605197 22 1 0 1.389044 -2.805041 0.584061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109777 0.000000 3 C 2.212357 1.423265 0.000000 4 C 1.424812 2.202979 1.386305 0.000000 5 H 1.096364 2.879309 3.133261 2.185829 0.000000 6 H 2.274672 1.094386 2.219524 2.616489 2.629262 7 H 3.241287 2.235947 1.078859 2.240745 4.190016 8 H 2.233213 3.226092 2.233831 1.075666 2.668341 9 C 1.480989 2.605282 2.941487 2.556191 2.167477 10 C 3.309716 1.485506 2.503334 3.525046 4.112710 11 O 2.452342 3.098678 3.192486 3.070998 3.301839 12 O 2.304263 3.442453 4.116661 3.665599 2.379355 13 O 4.282503 2.436970 2.986710 4.221271 5.184377 14 O 3.677230 2.328214 3.618970 4.342375 4.244454 15 C 3.667705 4.506562 5.230682 4.938182 3.825954 16 H 4.293116 5.288826 6.073574 5.654107 4.182904 17 H 4.063470 4.370210 5.269154 5.260379 4.358797 18 H 3.997039 4.971108 5.451247 5.107437 4.290603 19 C 5.043823 3.686958 4.863446 5.689599 5.629413 20 H 5.453924 4.321931 5.615095 6.290008 5.859379 21 H 5.695068 4.025078 5.127304 6.139984 6.324322 22 H 5.207760 4.060746 5.044668 5.835530 5.897944 6 7 8 9 10 6 H 0.000000 7 H 3.102979 0.000000 8 H 3.518085 2.813639 0.000000 9 C 3.038352 3.791550 3.400963 0.000000 10 C 2.176544 2.857764 4.567628 3.188466 0.000000 11 O 3.826057 3.757946 3.873381 1.208700 3.303316 12 O 3.516577 5.045024 4.444223 1.384083 3.886768 13 O 3.234018 2.892870 5.189978 4.089831 1.207510 14 O 2.544102 4.163589 5.411928 3.282842 1.380007 15 C 4.694607 6.037077 5.735849 2.411912 4.537932 16 H 5.291482 6.952346 6.380400 3.250381 5.409576 17 H 4.597254 5.995071 6.177336 2.801887 4.060983 18 H 5.340467 6.153716 5.821564 2.608005 4.994825 19 C 3.964377 5.220954 6.764206 4.407254 2.408945 20 H 4.369256 6.101633 7.357772 4.799763 3.254614 21 H 4.306529 5.316348 7.194074 5.230598 2.637970 22 H 4.552145 5.319256 6.897885 4.317517 2.759868 11 12 13 14 15 11 O 0.000000 12 O 2.265407 0.000000 13 O 3.899735 4.918137 0.000000 14 O 3.555261 3.473201 2.264864 0.000000 15 C 2.681535 1.452141 5.415315 3.882062 0.000000 16 H 3.699959 2.002154 6.360710 4.617723 1.094729 17 H 2.912636 2.074812 4.853259 3.213947 1.094488 18 H 2.463050 2.103078 5.726393 4.549003 1.095689 19 C 4.413394 4.476754 2.683025 1.453081 4.455118 20 H 4.964964 4.547638 3.718980 2.001240 4.393258 21 H 5.203324 5.442186 2.538855 2.099350 5.523390 22 H 4.044618 4.469889 2.825146 2.082842 4.206789 16 17 18 19 20 16 H 0.000000 17 H 1.815090 0.000000 18 H 1.816430 1.803922 0.000000 19 C 5.163249 3.519371 5.052644 0.000000 20 H 4.896274 3.411376 5.138117 1.094635 0.000000 21 H 6.244967 4.607499 6.091241 1.095288 1.816059 22 H 5.020776 3.234375 4.598330 1.094701 1.816895 21 22 21 H 0.000000 22 H 1.801222 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 -1.575330 1.044088 -0.611113 2 6 0 0.522378 1.269416 -0.608486 3 6 0 0.026072 2.369884 0.145392 4 6 0 -1.329962 2.367148 -0.142716 5 1 0 -2.186357 0.890929 -1.508444 6 1 0 0.418747 1.193478 -1.695305 7 1 0 0.589744 2.967073 0.845089 8 1 0 -2.036217 3.178481 -0.142938 9 6 0 -1.481886 -0.153268 0.255453 10 6 0 1.632716 0.459570 -0.044547 11 8 0 -1.231242 -0.267316 1.432366 12 8 0 -1.827689 -1.244597 -0.522433 13 8 0 2.469267 0.769269 0.769302 14 8 0 1.613387 -0.787165 -0.635900 15 6 0 -1.764193 -2.544828 0.121058 16 1 0 -2.334691 -3.181065 -0.563169 17 1 0 -0.714023 -2.846902 0.182700 18 1 0 -2.217795 -2.502087 1.117529 19 6 0 2.607762 -1.739559 -0.171564 20 1 0 2.510543 -2.557548 -0.892444 21 1 0 3.604538 -1.286243 -0.196004 22 1 0 2.350393 -2.052349 0.845438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0987932 0.8908188 0.5733952 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 428.5237351130 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000011 0.000404 Ang= 0.05 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) = -0.150781243857 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9962 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 -0.000002902 0.000000239 0.000007075 2 6 0.000012416 0.000001998 -0.000006137 3 6 0.000012113 -0.000008650 0.000006131 4 6 -0.000013150 0.000012321 -0.000008803 5 1 0.000000102 0.000001337 0.000000265 6 1 0.000000800 -0.000000473 -0.000000248 7 1 0.000000819 -0.000001948 0.000000597 8 1 -0.000001674 0.000000658 0.000000868 9 6 -0.000004500 -0.000007280 -0.000003143 10 6 -0.000006727 0.000000992 0.000000059 11 8 -0.000000415 0.000000581 -0.000001153 12 8 -0.000000660 0.000000738 0.000003037 13 8 0.000002410 0.000000356 -0.000000382 14 8 0.000003140 -0.000000594 0.000002298 15 6 -0.000002279 0.000001476 0.000003152 16 1 0.000000273 -0.000000693 -0.000001321 17 1 -0.000000717 -0.000000561 0.000001961 18 1 -0.000000418 0.000000080 -0.000001740 19 6 0.000002264 0.000000073 -0.000004878 20 1 -0.000000704 -0.000001191 0.000001132 21 1 0.000000094 0.000000367 0.000000457 22 1 -0.000000286 0.000000175 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013150 RMS 0.000004176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030262 RMS 0.000007419 Search for a saddle point. Step number 37 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38446 0.00027 0.00124 0.00196 0.00514 Eigenvalues --- 0.01151 0.01456 0.01718 0.02014 0.03189 Eigenvalues --- 0.03810 0.04734 0.05176 0.06001 0.06024 Eigenvalues --- 0.06035 0.06043 0.06170 0.08469 0.08917 Eigenvalues --- 0.09086 0.09417 0.10726 0.11163 0.11349 Eigenvalues --- 0.12053 0.13111 0.13403 0.14303 0.14361 Eigenvalues --- 0.14708 0.14824 0.14971 0.16797 0.17536 Eigenvalues --- 0.18360 0.21341 0.21562 0.24520 0.25661 Eigenvalues --- 0.25874 0.25921 0.26038 0.26260 0.26304 Eigenvalues --- 0.27673 0.27692 0.28369 0.29034 0.34244 Eigenvalues --- 0.35887 0.37440 0.38533 0.41301 0.50078 Eigenvalues --- 0.50206 0.57162 0.61508 0.92277 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47283 0.45533 -0.27112 -0.24577 -0.23882 D9 A11 D4 A8 D10 1 -0.22594 -0.21971 -0.21772 -0.21003 -0.17305 RFO step: Lambda0=3.377611413D-09 Lambda=-3.79344904D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183623 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 3 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 2.69250 0.00001 0.00000 0.00002 0.00002 2.69253 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79866 0.00001 0.00000 0.00002 0.00002 2.79869 R4 2.68958 0.00000 0.00000 0.00001 0.00001 2.68959 R5 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R6 2.80720 0.00000 0.00000 -0.00001 -0.00001 2.80719 R7 2.61974 0.00003 0.00000 0.00007 0.00007 2.61980 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61553 R12 2.28186 0.00000 0.00000 0.00000 0.00000 2.28186 R13 2.60784 0.00000 0.00000 0.00000 0.00000 2.60784 R14 2.74415 0.00000 0.00000 0.00000 0.00000 2.74415 R15 2.74593 0.00000 0.00000 0.00000 0.00000 2.74592 R16 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07055 0.00000 0.00000 -0.00001 -0.00001 2.07054 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06979 0.00000 0.00000 -0.00004 -0.00004 2.06976 R21 2.06868 0.00000 0.00000 0.00002 0.00002 2.06871 A1 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A2 2.15020 0.00001 0.00000 -0.00003 -0.00003 2.15017 A3 1.98354 0.00000 0.00000 -0.00001 -0.00001 1.98354 A4 2.14916 0.00000 0.00000 0.00001 0.00001 2.14917 A5 2.07268 0.00000 0.00000 0.00001 0.00001 2.07270 A6 1.99320 0.00000 0.00000 -0.00001 -0.00001 1.99319 A7 1.80235 0.00003 0.00000 0.00000 0.00000 1.80235 A8 2.20103 -0.00001 0.00000 -0.00001 -0.00001 2.20102 A9 2.27436 -0.00001 0.00000 0.00002 0.00002 2.27438 A10 1.81172 0.00003 0.00000 -0.00003 -0.00003 1.81169 A11 2.19846 -0.00001 0.00000 0.00000 0.00000 2.19846 A12 2.26633 -0.00001 0.00000 0.00004 0.00004 2.26636 A13 2.29043 0.00000 0.00000 0.00001 0.00001 2.29044 A14 1.86801 0.00001 0.00000 0.00001 0.00001 1.86802 A15 2.12310 0.00000 0.00000 -0.00002 -0.00002 2.12308 A16 2.25734 0.00000 0.00000 0.00000 0.00000 2.25734 A17 1.89586 0.00001 0.00000 0.00003 0.00003 1.89589 A18 2.12966 0.00000 0.00000 -0.00003 -0.00003 2.12964 A19 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03310 A20 2.03266 0.00000 0.00000 -0.00006 -0.00006 2.03260 A21 1.79326 0.00000 0.00000 -0.00003 -0.00003 1.79323 A22 1.89024 0.00000 0.00000 0.00009 0.00009 1.89033 A23 1.92834 0.00000 0.00000 -0.00005 -0.00005 1.92829 A24 1.95501 0.00000 0.00000 0.00001 0.00001 1.95501 A25 1.95557 0.00000 0.00000 0.00001 0.00001 1.95558 A26 1.93561 0.00000 0.00000 -0.00003 -0.00003 1.93558 A27 1.79114 0.00000 0.00000 -0.00007 -0.00007 1.79107 A28 1.92237 0.00000 0.00000 -0.00025 -0.00025 1.92212 A29 1.89997 0.00000 0.00000 0.00030 0.00030 1.90027 A30 1.95564 0.00000 0.00000 0.00004 0.00004 1.95567 A31 1.95780 0.00000 0.00000 -0.00001 -0.00001 1.95779 A32 1.93152 0.00000 0.00000 -0.00001 -0.00001 1.93150 D1 -2.35741 0.00000 0.00000 0.00000 0.00000 -2.35741 D2 0.67013 0.00000 0.00000 0.00003 0.00003 0.67016 D3 1.17624 0.00001 0.00000 0.00008 0.00008 1.17633 D4 -2.07940 0.00001 0.00000 0.00012 0.00012 -2.07929 D5 0.02747 0.00000 0.00000 -0.00042 -0.00042 0.02705 D6 3.10674 -0.00001 0.00000 -0.00045 -0.00045 3.10629 D7 -2.74319 0.00001 0.00000 -0.00034 -0.00034 -2.74353 D8 0.33609 0.00000 0.00000 -0.00037 -0.00037 0.33572 D9 1.02281 -0.00001 0.00000 -0.00008 -0.00008 1.02273 D10 -2.22151 0.00000 0.00000 -0.00004 -0.00004 -2.22155 D11 -2.52987 -0.00001 0.00000 -0.00004 -0.00004 -2.52991 D12 0.50900 0.00000 0.00000 0.00000 0.00000 0.50900 D13 -0.42166 0.00000 0.00000 0.00003 0.00003 -0.42163 D14 2.74717 0.00001 0.00000 0.00003 0.00003 2.74720 D15 2.34431 0.00000 0.00000 0.00007 0.00007 2.34437 D16 -0.77004 0.00000 0.00000 0.00006 0.00006 -0.76998 D17 0.35331 0.00002 0.00000 0.00010 0.00010 0.35341 D18 -2.66801 0.00001 0.00000 0.00007 0.00007 -2.66794 D19 -2.67942 0.00001 0.00000 0.00006 0.00006 -2.67936 D20 0.58245 0.00000 0.00000 0.00003 0.00003 0.58248 D21 3.10930 0.00001 0.00000 0.00048 0.00048 3.10978 D22 -0.08733 0.00000 0.00000 0.00045 0.00045 -0.08688 D23 -3.10610 -0.00001 0.00000 -0.00020 -0.00020 -3.10631 D24 0.06034 0.00000 0.00000 -0.00021 -0.00021 0.06013 D25 2.87153 0.00000 0.00000 0.00096 0.00096 2.87249 D26 -1.34067 0.00000 0.00000 0.00099 0.00099 -1.33967 D27 0.78252 0.00000 0.00000 0.00099 0.00099 0.78352 D28 -2.97273 0.00000 0.00000 -0.00454 -0.00454 -2.97726 D29 -0.88762 0.00000 0.00000 -0.00465 -0.00465 -0.89227 D30 1.23305 0.00000 0.00000 -0.00463 -0.00463 1.22842 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009289 0.001800 NO RMS Displacement 0.001836 0.001200 NO Predicted change in Energy=-1.727843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107304 1.649350 -0.438252 2 6 0 0.891771 1.020729 -0.682807 3 6 0 0.963809 2.199300 0.111849 4 6 0 -0.303203 2.747240 -0.016137 5 1 0 -1.824288 1.785099 -1.256492 6 1 0 0.646222 1.032307 -1.749227 7 1 0 1.793177 2.496574 0.734515 8 1 0 -0.621626 3.772077 0.057147 9 6 0 -1.404471 0.482934 0.424610 10 6 0 1.641143 -0.184326 -0.243496 11 8 0 -1.090845 0.235372 1.565358 12 8 0 -2.242215 -0.350972 -0.295436 13 8 0 2.616593 -0.263396 0.463843 14 8 0 1.059589 -1.297682 -0.815035 15 6 0 -2.633114 -1.591251 0.350804 16 1 0 -3.482117 -1.922471 -0.255762 17 1 0 -1.791486 -2.288630 0.294014 18 1 0 -2.918773 -1.407361 1.392490 19 6 0 1.635661 -2.583498 -0.459704 20 1 0 1.136557 -3.268762 -1.152187 21 1 0 2.720427 -2.564953 -0.609874 22 1 0 1.393959 -2.803320 0.585118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109803 0.000000 3 C 2.212366 1.423270 0.000000 4 C 1.424823 2.203009 1.386339 0.000000 5 H 1.096363 2.879297 3.133274 2.185840 0.000000 6 H 2.274698 1.094385 2.219536 2.616487 2.629240 7 H 3.241289 2.235946 1.078859 2.240785 4.190031 8 H 2.233221 3.226115 2.233881 1.075665 2.668357 9 C 1.481001 2.605441 2.941510 2.556194 2.167483 10 C 3.309722 1.485501 2.503343 3.525089 4.112665 11 O 2.452357 3.098677 3.192382 3.070991 3.301882 12 O 2.304280 3.442889 4.116838 3.665609 2.379305 13 O 4.282496 2.436964 2.986715 4.221316 5.184333 14 O 3.677280 2.328235 3.619002 4.342446 4.244428 15 C 3.667725 4.507284 5.230988 4.938182 3.825878 16 H 4.293127 5.289205 6.073746 5.654123 4.182814 17 H 4.063496 4.371030 5.269378 5.260339 4.358946 18 H 3.997064 4.972195 5.451833 5.107460 4.290316 19 C 5.043938 3.686950 4.863457 5.689702 5.629455 20 H 5.452746 4.322034 5.614921 6.289340 5.858242 21 H 5.695728 4.025719 5.128810 6.141193 6.324200 22 H 5.208634 4.059948 5.043334 5.835287 5.899342 6 7 8 9 10 6 H 0.000000 7 H 3.102992 0.000000 8 H 3.518063 2.813717 0.000000 9 C 3.038539 3.791535 3.400932 0.000000 10 C 2.176532 2.857769 4.567673 3.188631 0.000000 11 O 3.826092 3.757782 3.873390 1.208699 3.303310 12 O 3.517106 5.045166 4.444115 1.384081 3.887279 13 O 3.234020 2.892873 5.190039 4.089927 1.207511 14 O 2.544098 4.163609 5.411991 3.283124 1.380009 15 C 4.695448 6.037351 5.735644 2.411899 4.538933 16 H 5.291912 6.952505 6.380298 3.250460 5.410092 17 H 4.598464 5.995167 6.177123 2.801500 4.062014 18 H 5.341494 6.154358 5.821221 2.608279 4.996509 19 C 3.964329 5.220929 6.764305 4.407655 2.408901 20 H 4.369906 6.101631 7.357114 4.797743 3.254854 21 H 4.305894 5.318480 7.195289 5.232070 2.639407 22 H 4.551957 5.317008 6.897622 4.319310 2.758048 11 12 13 14 15 11 O 0.000000 12 O 2.265392 0.000000 13 O 3.899641 4.918555 0.000000 14 O 3.555403 3.473924 2.264849 0.000000 15 C 2.681471 1.452144 5.416217 3.883480 0.000000 16 H 3.700127 2.002134 6.361181 4.618467 1.094730 17 H 2.911666 2.074880 4.854027 3.215679 1.094486 18 H 2.463691 2.103041 5.728116 4.551105 1.095685 19 C 4.413699 4.477620 2.682916 1.453080 4.456896 20 H 4.962392 4.545726 3.719447 2.001188 4.391293 21 H 5.205694 5.443197 2.541813 2.099154 5.525523 22 H 4.045834 4.473382 2.821481 2.083069 4.212046 16 17 18 19 20 16 H 0.000000 17 H 1.815092 0.000000 18 H 1.816433 1.803901 0.000000 19 C 5.164320 3.521417 5.055372 0.000000 20 H 4.893693 3.409633 5.136720 1.094635 0.000000 21 H 6.245777 4.609851 6.095085 1.095268 1.816066 22 H 5.025842 3.239862 4.604368 1.094712 1.816899 21 22 21 H 0.000000 22 H 1.801206 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 -1.574311 1.045242 -0.611278 2 6 0 0.523586 1.269045 -0.608406 3 6 0 0.027987 2.369783 0.145553 4 6 0 -1.328035 2.368111 -0.142784 5 1 0 -2.185299 0.892570 -1.508717 6 1 0 0.420018 1.193297 -1.695243 7 1 0 0.592014 2.966460 0.845400 8 1 0 -2.033694 3.179961 -0.143073 9 6 0 -1.482001 -0.152194 0.255320 10 6 0 1.633252 0.458304 -0.044444 11 8 0 -1.231368 -0.266472 1.432213 12 8 0 -1.829019 -1.243196 -0.522481 13 8 0 2.469914 0.767267 0.769571 14 8 0 1.613127 -0.788337 -0.635973 15 6 0 -1.767373 -2.543396 0.121259 16 1 0 -2.337661 -3.179206 -0.563541 17 1 0 -0.717563 -2.846443 0.184194 18 1 0 -2.222093 -2.500078 1.117191 19 6 0 2.606960 -1.741352 -0.171753 20 1 0 2.505876 -2.561263 -0.889913 21 1 0 3.604460 -1.289947 -0.200735 22 1 0 2.352321 -2.050700 0.847000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0988684 0.8905662 0.5733186 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 428.5129132199 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000002 0.000413 Ang= 0.05 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) = -0.150781262488 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9962 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 0.000005124 0.000002871 0.000010066 2 6 0.000001832 0.000009285 0.000005453 3 6 -0.000014112 -0.000000977 -0.000007640 4 6 0.000008539 -0.000015140 -0.000006439 5 1 -0.000000331 0.000002023 0.000001122 6 1 -0.000000610 0.000000969 0.000000629 7 1 -0.000001905 -0.000001471 0.000000892 8 1 0.000001774 -0.000001134 0.000000314 9 6 0.000000024 -0.000000342 -0.000006999 10 6 0.000001799 -0.000000638 -0.000002551 11 8 -0.000000210 0.000001725 -0.000000547 12 8 -0.000003927 0.000001350 0.000002724 13 8 0.000000689 -0.000000165 0.000001556 14 8 -0.000002401 0.000002380 0.000002747 15 6 0.000000614 0.000000773 0.000002287 16 1 0.000000439 -0.000000402 -0.000001706 17 1 -0.000000682 -0.000000854 0.000001805 18 1 0.000000149 0.000000368 -0.000001985 19 6 0.000003692 0.000000019 -0.000002225 20 1 -0.000000083 -0.000000221 0.000000154 21 1 0.000000216 -0.000000369 0.000000752 22 1 -0.000000632 -0.000000052 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015140 RMS 0.000003936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018382 RMS 0.000004356 Search for a saddle point. Step number 38 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38459 0.00027 0.00110 0.00206 0.00483 Eigenvalues --- 0.01147 0.01426 0.01659 0.01972 0.03187 Eigenvalues --- 0.03799 0.04734 0.05110 0.06001 0.06024 Eigenvalues --- 0.06035 0.06043 0.06160 0.08466 0.08917 Eigenvalues --- 0.09089 0.09396 0.10715 0.11160 0.11348 Eigenvalues --- 0.12050 0.13114 0.13393 0.14291 0.14368 Eigenvalues --- 0.14676 0.14820 0.14994 0.16798 0.17528 Eigenvalues --- 0.18350 0.21336 0.21568 0.24385 0.25661 Eigenvalues --- 0.25860 0.25918 0.26009 0.26257 0.26303 Eigenvalues --- 0.27673 0.27692 0.28368 0.28863 0.34242 Eigenvalues --- 0.35879 0.37439 0.38523 0.41309 0.50079 Eigenvalues --- 0.50208 0.57158 0.61516 0.92277 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47347 0.45553 -0.27080 -0.24613 -0.23836 D9 A11 D4 A8 D10 1 -0.22748 -0.21977 -0.21559 -0.21061 -0.17385 RFO step: Lambda0=9.165176396D-10 Lambda=-1.38918502D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064514 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69253 -0.00001 0.00000 -0.00002 -0.00002 2.69251 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79869 0.00000 0.00000 -0.00002 -0.00002 2.79867 R4 2.68959 -0.00001 0.00000 -0.00002 -0.00002 2.68957 R5 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R6 2.80719 0.00000 0.00000 0.00000 0.00000 2.80719 R7 2.61980 -0.00001 0.00000 -0.00004 -0.00004 2.61976 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61553 0.00000 0.00000 0.00001 0.00001 2.61554 R12 2.28186 0.00000 0.00000 0.00000 0.00000 2.28186 R13 2.60784 0.00000 0.00000 0.00000 0.00000 2.60784 R14 2.74415 0.00000 0.00000 0.00000 0.00000 2.74415 R15 2.74592 0.00000 0.00000 0.00000 0.00000 2.74593 R16 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07054 0.00000 0.00000 -0.00002 -0.00002 2.07053 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06976 0.00000 0.00000 -0.00001 -0.00001 2.06975 R21 2.06871 0.00000 0.00000 0.00000 0.00000 2.06870 A1 2.08836 0.00000 0.00000 -0.00001 -0.00001 2.08835 A2 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A3 1.98354 0.00000 0.00000 0.00001 0.00001 1.98354 A4 2.14917 0.00000 0.00000 -0.00002 -0.00002 2.14915 A5 2.07270 0.00000 0.00000 0.00002 0.00002 2.07271 A6 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A7 1.80235 0.00001 0.00000 -0.00001 -0.00001 1.80234 A8 2.20102 -0.00001 0.00000 0.00001 0.00001 2.20103 A9 2.27438 -0.00001 0.00000 0.00000 0.00000 2.27437 A10 1.81169 0.00002 0.00000 0.00001 0.00001 1.81171 A11 2.19846 -0.00001 0.00000 0.00001 0.00001 2.19847 A12 2.26636 -0.00001 0.00000 -0.00002 -0.00002 2.26634 A13 2.29044 0.00000 0.00000 0.00001 0.00001 2.29044 A14 1.86802 0.00000 0.00000 0.00001 0.00001 1.86803 A15 2.12308 0.00000 0.00000 -0.00002 -0.00002 2.12307 A16 2.25734 0.00000 0.00000 0.00002 0.00002 2.25736 A17 1.89589 0.00000 0.00000 -0.00003 -0.00003 1.89586 A18 2.12964 0.00000 0.00000 0.00000 0.00000 2.12964 A19 2.03310 0.00000 0.00000 -0.00004 -0.00004 2.03306 A20 2.03260 0.00000 0.00000 -0.00002 -0.00002 2.03258 A21 1.79323 0.00000 0.00000 -0.00005 -0.00005 1.79318 A22 1.89033 0.00000 0.00000 0.00013 0.00013 1.89046 A23 1.92829 0.00000 0.00000 -0.00008 -0.00008 1.92821 A24 1.95501 0.00000 0.00000 -0.00001 -0.00001 1.95501 A25 1.95558 0.00000 0.00000 0.00003 0.00003 1.95561 A26 1.93558 0.00000 0.00000 -0.00002 -0.00002 1.93556 A27 1.79107 0.00000 0.00000 -0.00003 -0.00003 1.79104 A28 1.92212 0.00000 0.00000 -0.00003 -0.00003 1.92208 A29 1.90027 0.00000 0.00000 0.00006 0.00006 1.90033 A30 1.95567 0.00000 0.00000 0.00000 0.00000 1.95568 A31 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A32 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 D1 -2.35741 0.00000 0.00000 0.00001 0.00001 -2.35741 D2 0.67016 0.00000 0.00000 0.00002 0.00002 0.67018 D3 1.17633 0.00000 0.00000 0.00001 0.00001 1.17634 D4 -2.07929 0.00001 0.00000 0.00002 0.00002 -2.07927 D5 0.02705 0.00000 0.00000 -0.00023 -0.00023 0.02681 D6 3.10629 -0.00001 0.00000 -0.00021 -0.00021 3.10608 D7 -2.74353 0.00000 0.00000 -0.00023 -0.00023 -2.74376 D8 0.33572 0.00000 0.00000 -0.00020 -0.00020 0.33551 D9 1.02273 0.00000 0.00000 -0.00002 -0.00002 1.02271 D10 -2.22155 0.00000 0.00000 -0.00006 -0.00006 -2.22161 D11 -2.52991 -0.00001 0.00000 -0.00002 -0.00002 -2.52993 D12 0.50900 0.00000 0.00000 -0.00005 -0.00005 0.50895 D13 -0.42163 0.00000 0.00000 0.00028 0.00028 -0.42135 D14 2.74720 0.00000 0.00000 0.00025 0.00025 2.74745 D15 2.34437 0.00000 0.00000 0.00028 0.00028 2.34465 D16 -0.76998 0.00000 0.00000 0.00025 0.00025 -0.76973 D17 0.35341 0.00001 0.00000 0.00001 0.00001 0.35343 D18 -2.66794 0.00000 0.00000 0.00000 0.00000 -2.66794 D19 -2.67936 0.00000 0.00000 0.00005 0.00005 -2.67931 D20 0.58248 0.00000 0.00000 0.00003 0.00003 0.58251 D21 3.10978 0.00001 0.00000 0.00008 0.00008 3.10987 D22 -0.08688 0.00000 0.00000 0.00011 0.00011 -0.08677 D23 -3.10631 0.00000 0.00000 -0.00010 -0.00010 -3.10641 D24 0.06013 0.00000 0.00000 -0.00013 -0.00013 0.06000 D25 2.87249 0.00000 0.00000 0.00148 0.00148 2.87397 D26 -1.33967 0.00000 0.00000 0.00151 0.00151 -1.33816 D27 0.78352 0.00000 0.00000 0.00152 0.00152 0.78503 D28 -2.97726 0.00000 0.00000 -0.00073 -0.00073 -2.97799 D29 -0.89227 0.00000 0.00000 -0.00075 -0.00075 -0.89302 D30 1.22842 0.00000 0.00000 -0.00074 -0.00074 1.22768 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003175 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-6.487664D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107271 1.649271 -0.438276 2 6 0 0.891804 1.020673 -0.682733 3 6 0 0.963797 2.199250 0.111903 4 6 0 -0.303192 2.747165 -0.016159 5 1 0 -1.824213 1.785007 -1.256558 6 1 0 0.646287 1.032248 -1.749162 7 1 0 1.793117 2.496531 0.734629 8 1 0 -0.621609 3.772006 0.057093 9 6 0 -1.404485 0.482895 0.424605 10 6 0 1.641170 -0.184379 -0.243396 11 8 0 -1.090748 0.235266 1.565307 12 8 0 -2.242420 -0.350910 -0.295343 13 8 0 2.616442 -0.263491 0.464179 14 8 0 1.059808 -1.297688 -0.815224 15 6 0 -2.633454 -1.591077 0.351031 16 1 0 -3.481566 -1.922976 -0.256413 17 1 0 -1.791472 -2.288143 0.295663 18 1 0 -2.920453 -1.406743 1.392261 19 6 0 1.635977 -2.583501 -0.460029 20 1 0 1.136469 -3.268792 -1.152197 21 1 0 2.720659 -2.565017 -0.610776 22 1 0 1.394822 -2.803235 0.584936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109785 0.000000 3 C 2.212351 1.423262 0.000000 4 C 1.424815 2.202977 1.386316 0.000000 5 H 1.096365 2.879275 3.133254 2.185828 0.000000 6 H 2.274666 1.094388 2.219520 2.616438 2.629196 7 H 3.241266 2.235942 1.078858 2.240761 4.190008 8 H 2.233218 3.226080 2.233848 1.075665 2.668352 9 C 1.480990 2.605445 2.941500 2.556177 2.167481 10 C 3.309710 1.485503 2.503350 3.525072 4.112646 11 O 2.452351 3.098557 3.192299 3.070980 3.301907 12 O 2.304283 3.443061 4.116917 3.665600 2.379280 13 O 4.282421 2.436978 2.986709 4.221261 5.184274 14 O 3.677349 2.328214 3.619028 4.342478 4.244450 15 C 3.667710 4.507477 5.231059 4.938147 3.825854 16 H 4.293168 5.288967 6.073686 5.654202 4.182851 17 H 4.063253 4.370983 5.268963 5.259899 4.359015 18 H 3.997213 4.973052 5.452513 5.107705 4.290134 19 C 5.044031 3.686931 4.863501 5.689763 5.629496 20 H 5.452651 4.322010 5.614913 6.289272 5.858106 21 H 5.695878 4.025800 5.129042 6.141378 6.324207 22 H 5.208862 4.059838 5.043254 5.835367 5.899597 6 7 8 9 10 6 H 0.000000 7 H 3.102993 0.000000 8 H 3.518010 2.813680 0.000000 9 C 3.038538 3.791504 3.400913 0.000000 10 C 2.176535 2.857779 4.567652 3.188651 0.000000 11 O 3.825986 3.757661 3.873413 1.208699 3.303162 12 O 3.517292 5.045228 4.444061 1.384085 3.887506 13 O 3.234089 2.892876 5.189984 4.089807 1.207509 14 O 2.543982 4.163639 5.412015 3.283351 1.380010 15 C 4.695673 6.037402 5.735554 2.411874 4.539224 16 H 5.291579 6.952444 6.380474 3.250579 5.409742 17 H 4.598801 5.994587 6.176641 2.800899 4.061950 18 H 5.342176 6.155141 5.821236 2.608687 4.997794 19 C 3.964214 5.220980 6.764361 4.407922 2.408888 20 H 4.369850 6.101660 7.357042 4.797698 3.254880 21 H 4.305724 5.318808 7.195462 5.232456 2.639640 22 H 4.551840 5.316820 6.897711 4.319778 2.757758 11 12 13 14 15 11 O 0.000000 12 O 2.265386 0.000000 13 O 3.899294 4.918644 0.000000 14 O 3.555526 3.474389 2.264850 0.000000 15 C 2.681406 1.452143 5.416336 3.884123 0.000000 16 H 3.700362 2.002095 6.360727 4.618152 1.094732 17 H 2.910430 2.074973 4.853589 3.216344 1.094486 18 H 2.464540 2.102979 5.729360 4.552731 1.095677 19 C 4.413894 4.478119 2.682894 1.453082 4.457663 20 H 4.962231 4.545891 3.719520 2.001169 4.391667 21 H 5.206125 5.443705 2.542324 2.099130 5.526315 22 H 4.046192 4.474184 2.820858 2.083112 4.213199 16 17 18 19 20 16 H 0.000000 17 H 1.815090 0.000000 18 H 1.816444 1.803882 0.000000 19 C 5.164010 3.522175 5.057350 0.000000 20 H 4.892841 3.410398 5.138103 1.094636 0.000000 21 H 6.245429 4.610599 6.097204 1.095264 1.816066 22 H 5.026120 3.240597 4.606903 1.094711 1.816899 21 22 21 H 0.000000 22 H 1.801200 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 -1.574048 1.045480 -0.611370 2 6 0 0.523870 1.268921 -0.608351 3 6 0 0.028412 2.369749 0.145553 4 6 0 -1.327564 2.368307 -0.142891 5 1 0 -2.184991 0.892911 -1.508859 6 1 0 0.420347 1.193186 -1.695196 7 1 0 0.592476 2.966320 0.845460 8 1 0 -2.033068 3.180291 -0.143241 9 6 0 -1.482039 -0.151942 0.255259 10 6 0 1.633364 0.457986 -0.044324 11 8 0 -1.231322 -0.266264 1.432130 12 8 0 -1.829461 -1.242877 -0.522462 13 8 0 2.469890 0.766697 0.769923 14 8 0 1.613218 -0.788536 -0.636103 15 6 0 -1.768251 -2.543031 0.121413 16 1 0 -2.337454 -3.179005 -0.564140 17 1 0 -0.718466 -2.845855 0.185820 18 1 0 -2.224331 -2.499738 1.116714 19 6 0 2.606967 -1.741683 -0.171969 20 1 0 2.505359 -2.561775 -0.889849 21 1 0 3.604566 -1.290543 -0.201511 22 1 0 2.352693 -2.050672 0.846983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989034 0.8904642 0.5732985 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 428.5097620302 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000012 0.000093 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) = -0.150781271591 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 0.9962 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 0.000000480 0.000000882 0.000001274 2 6 0.000004754 0.000001665 -0.000001497 3 6 0.000007691 -0.000005487 0.000001030 4 6 -0.000008130 0.000005661 -0.000002501 5 1 -0.000001126 0.000001548 0.000001137 6 1 0.000001315 -0.000000126 -0.000000156 7 1 0.000000421 -0.000000824 0.000000142 8 1 -0.000000647 0.000000380 0.000000024 9 6 -0.000001499 -0.000005226 -0.000001827 10 6 -0.000003157 0.000001446 -0.000001728 11 8 -0.000001785 0.000001154 -0.000000179 12 8 -0.000000761 0.000000573 0.000002548 13 8 0.000001810 0.000000216 0.000000084 14 8 0.000001453 -0.000000696 0.000004011 15 6 -0.000000865 0.000000488 0.000001231 16 1 0.000000046 -0.000000597 -0.000000706 17 1 -0.000000206 -0.000000139 0.000001055 18 1 -0.000000275 0.000000018 -0.000001035 19 6 0.000000831 -0.000000232 -0.000004334 20 1 0.000000330 -0.000001411 0.000000422 21 1 0.000000357 0.000000415 0.000000681 22 1 -0.000001035 0.000000293 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008130 RMS 0.000002285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016805 RMS 0.000004102 Search for a saddle point. Step number 39 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38451 0.00028 0.00062 0.00193 0.00484 Eigenvalues --- 0.01143 0.01399 0.01617 0.01954 0.03187 Eigenvalues --- 0.03786 0.04734 0.05066 0.06000 0.06023 Eigenvalues --- 0.06036 0.06043 0.06154 0.08464 0.08918 Eigenvalues --- 0.09091 0.09379 0.10709 0.11157 0.11348 Eigenvalues --- 0.12045 0.13117 0.13386 0.14281 0.14376 Eigenvalues --- 0.14646 0.14820 0.15018 0.16801 0.17522 Eigenvalues --- 0.18342 0.21334 0.21575 0.24272 0.25660 Eigenvalues --- 0.25844 0.25914 0.25998 0.26255 0.26302 Eigenvalues --- 0.27673 0.27692 0.28367 0.28748 0.34242 Eigenvalues --- 0.35874 0.37439 0.38518 0.41323 0.50080 Eigenvalues --- 0.50211 0.57155 0.61558 0.92277 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47397 0.45561 -0.27061 -0.24646 -0.23795 D9 A11 D4 A8 D10 1 -0.22880 -0.21977 -0.21390 -0.21107 -0.17478 RFO step: Lambda0=1.069051458D-09 Lambda=-2.12677171D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153242 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000000 Iteration 3 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 2.69251 0.00000 0.00000 0.00002 0.00002 2.69253 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79867 0.00000 0.00000 0.00003 0.00003 2.79869 R4 2.68957 0.00000 0.00000 0.00001 0.00001 2.68958 R5 2.06809 0.00000 0.00000 -0.00001 -0.00001 2.06809 R6 2.80719 0.00000 0.00000 0.00000 0.00000 2.80719 R7 2.61976 0.00002 0.00000 0.00007 0.00007 2.61983 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61555 R12 2.28186 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60784 0.00000 0.00000 0.00000 0.00000 2.60784 R14 2.74415 0.00000 0.00000 0.00000 0.00000 2.74415 R15 2.74593 0.00000 0.00000 -0.00001 -0.00001 2.74592 R16 2.06874 0.00000 0.00000 0.00000 0.00000 2.06875 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07053 0.00000 0.00000 -0.00003 -0.00003 2.07050 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06975 0.00000 0.00000 0.00000 0.00000 2.06974 R21 2.06870 0.00000 0.00000 0.00001 0.00001 2.06871 A1 2.08835 0.00000 0.00000 0.00000 0.00000 2.08834 A2 2.15017 0.00000 0.00000 -0.00001 -0.00001 2.15017 A3 1.98354 0.00000 0.00000 -0.00002 -0.00002 1.98353 A4 2.14915 0.00000 0.00000 0.00003 0.00003 2.14918 A5 2.07271 0.00000 0.00000 -0.00001 -0.00001 2.07270 A6 1.99319 0.00000 0.00000 -0.00001 -0.00001 1.99318 A7 1.80234 0.00001 0.00000 0.00001 0.00001 1.80235 A8 2.20103 -0.00001 0.00000 -0.00001 -0.00001 2.20101 A9 2.27437 -0.00001 0.00000 0.00001 0.00001 2.27438 A10 1.81171 0.00002 0.00000 -0.00002 -0.00002 1.81168 A11 2.19847 -0.00001 0.00000 0.00000 0.00000 2.19847 A12 2.26634 -0.00001 0.00000 0.00003 0.00003 2.26637 A13 2.29044 0.00000 0.00000 0.00002 0.00002 2.29046 A14 1.86803 0.00000 0.00000 0.00001 0.00001 1.86805 A15 2.12307 0.00000 0.00000 -0.00004 -0.00004 2.12303 A16 2.25736 0.00000 0.00000 -0.00002 -0.00002 2.25734 A17 1.89586 0.00000 0.00000 0.00003 0.00003 1.89590 A18 2.12964 0.00000 0.00000 -0.00001 -0.00001 2.12963 A19 2.03306 0.00000 0.00000 -0.00008 -0.00008 2.03298 A20 2.03258 0.00000 0.00000 0.00001 0.00001 2.03258 A21 1.79318 0.00000 0.00000 -0.00011 -0.00011 1.79307 A22 1.89046 0.00000 0.00000 0.00029 0.00029 1.89075 A23 1.92821 0.00000 0.00000 -0.00019 -0.00019 1.92802 A24 1.95501 0.00000 0.00000 0.00001 0.00001 1.95501 A25 1.95561 0.00000 0.00000 0.00004 0.00004 1.95565 A26 1.93556 0.00000 0.00000 -0.00004 -0.00004 1.93552 A27 1.79104 0.00000 0.00000 0.00000 0.00000 1.79104 A28 1.92208 0.00000 0.00000 -0.00004 -0.00004 1.92204 A29 1.90033 0.00000 0.00000 0.00004 0.00004 1.90037 A30 1.95568 0.00000 0.00000 0.00002 0.00002 1.95570 A31 1.95779 0.00000 0.00000 -0.00001 -0.00001 1.95778 A32 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 D1 -2.35741 0.00000 0.00000 -0.00001 -0.00001 -2.35741 D2 0.67018 0.00000 0.00000 0.00001 0.00001 0.67019 D3 1.17634 0.00000 0.00000 0.00008 0.00008 1.17641 D4 -2.07927 0.00001 0.00000 0.00010 0.00010 -2.07917 D5 0.02681 0.00000 0.00000 -0.00029 -0.00029 0.02652 D6 3.10608 0.00000 0.00000 -0.00030 -0.00030 3.10578 D7 -2.74376 0.00000 0.00000 -0.00021 -0.00021 -2.74397 D8 0.33551 0.00000 0.00000 -0.00023 -0.00023 0.33529 D9 1.02271 0.00000 0.00000 -0.00004 -0.00004 1.02266 D10 -2.22161 0.00000 0.00000 -0.00002 -0.00002 -2.22163 D11 -2.52993 -0.00001 0.00000 -0.00002 -0.00002 -2.52994 D12 0.50895 0.00000 0.00000 0.00001 0.00001 0.50895 D13 -0.42135 0.00000 0.00000 -0.00044 -0.00044 -0.42179 D14 2.74745 0.00000 0.00000 -0.00039 -0.00039 2.74706 D15 2.34465 0.00000 0.00000 -0.00041 -0.00041 2.34425 D16 -0.76973 0.00000 0.00000 -0.00036 -0.00036 -0.77009 D17 0.35343 0.00001 0.00000 0.00004 0.00004 0.35346 D18 -2.66794 0.00001 0.00000 0.00002 0.00002 -2.66792 D19 -2.67931 0.00000 0.00000 0.00001 0.00001 -2.67930 D20 0.58251 0.00000 0.00000 -0.00001 -0.00001 0.58250 D21 3.10987 0.00001 0.00000 0.00035 0.00035 3.11022 D22 -0.08677 0.00000 0.00000 0.00034 0.00034 -0.08643 D23 -3.10641 0.00000 0.00000 -0.00002 -0.00002 -3.10643 D24 0.06000 0.00000 0.00000 0.00002 0.00002 0.06002 D25 2.87397 0.00000 0.00000 0.00385 0.00385 2.87782 D26 -1.33816 0.00000 0.00000 0.00393 0.00393 -1.33424 D27 0.78503 0.00000 0.00000 0.00395 0.00395 0.78898 D28 -2.97799 0.00000 0.00000 -0.00064 -0.00064 -2.97863 D29 -0.89302 0.00000 0.00000 -0.00064 -0.00064 -0.89366 D30 1.22768 0.00000 0.00000 -0.00065 -0.00065 1.22703 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007845 0.001800 NO RMS Displacement 0.001532 0.001200 NO Predicted change in Energy=-1.009934D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107201 1.649160 -0.438156 2 6 0 0.891934 1.020721 -0.682837 3 6 0 0.963883 2.199163 0.112009 4 6 0 -0.303170 2.747053 -0.015915 5 1 0 -1.824190 1.784972 -1.256384 6 1 0 0.646351 1.032439 -1.749246 7 1 0 1.793219 2.496377 0.734745 8 1 0 -0.621661 3.771858 0.057514 9 6 0 -1.404376 0.482679 0.424619 10 6 0 1.641405 -0.184349 -0.243734 11 8 0 -1.090436 0.234817 1.565212 12 8 0 -2.242584 -0.350920 -0.295256 13 8 0 2.616953 -0.263449 0.463466 14 8 0 1.059828 -1.297674 -0.815307 15 6 0 -2.633925 -1.590890 0.351309 16 1 0 -3.479582 -1.924621 -0.258553 17 1 0 -1.790913 -2.287000 0.299704 18 1 0 -2.924604 -1.405537 1.391319 19 6 0 1.636114 -2.583478 -0.460284 20 1 0 1.135844 -3.268884 -1.151789 21 1 0 2.720654 -2.565173 -0.612064 22 1 0 1.395925 -2.802905 0.584972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109821 0.000000 3 C 2.212368 1.423264 0.000000 4 C 1.424823 2.203016 1.386352 0.000000 5 H 1.096364 2.879299 3.133273 2.185832 0.000000 6 H 2.274697 1.094384 2.219536 2.616472 2.629219 7 H 3.241283 2.235938 1.078859 2.240799 4.190029 8 H 2.233223 3.226119 2.233896 1.075665 2.668356 9 C 1.481003 2.605568 2.941546 2.556191 2.167482 10 C 3.309742 1.485500 2.503341 3.525108 4.112667 11 O 2.452373 3.098573 3.192285 3.071007 3.301936 12 O 2.304308 3.443373 4.117064 3.665623 2.379255 13 O 4.282560 2.436964 2.986741 4.221380 5.184367 14 O 3.677240 2.328238 3.618976 4.342420 4.244387 15 C 3.667706 4.507954 5.231251 4.938120 3.825806 16 H 4.293293 5.288214 6.073491 5.654468 4.182950 17 H 4.062666 4.370820 5.267806 5.258772 4.359297 18 H 3.997638 4.975420 5.454432 5.108447 4.289591 19 C 5.043956 3.686947 4.863442 5.689714 5.629461 20 H 5.452310 4.322050 5.614827 6.289075 5.857832 21 H 5.695904 4.025899 5.129271 6.141552 6.324122 22 H 5.208965 4.059736 5.042919 5.835239 5.899860 6 7 8 9 10 6 H 0.000000 7 H 3.103004 0.000000 8 H 3.518047 2.813741 0.000000 9 C 3.038652 3.791540 3.400898 0.000000 10 C 2.176527 2.857755 4.567690 3.188793 0.000000 11 O 3.825998 3.757633 3.873444 1.208696 3.303171 12 O 3.517629 5.045365 4.444000 1.384088 3.887900 13 O 3.233989 2.892883 5.190099 4.090148 1.207511 14 O 2.544137 4.163575 5.411967 3.283197 1.380008 15 C 4.696211 6.037582 5.735381 2.411816 4.539921 16 H 5.290529 6.952288 6.381026 3.250892 5.408630 17 H 4.599687 5.992993 6.175400 2.799310 4.061683 18 H 5.344024 6.157425 5.821341 2.609782 5.001313 19 C 3.964329 5.220891 6.764315 4.407829 2.408888 20 H 4.370118 6.101589 7.356853 4.797083 3.254921 21 H 4.305662 5.319147 7.195650 5.232590 2.639843 22 H 4.551954 5.316264 6.897563 4.320007 2.757507 11 12 13 14 15 11 O 0.000000 12 O 2.265363 0.000000 13 O 3.899596 4.919188 0.000000 14 O 3.555142 3.474583 2.264845 0.000000 15 C 2.681255 1.452144 5.417232 3.884686 0.000000 16 H 3.700987 2.002011 6.359917 4.616198 1.094734 17 H 2.907187 2.075184 4.852923 3.216945 1.094487 18 H 2.466814 2.102832 5.733597 4.555934 1.095660 19 C 4.413558 4.478376 2.682889 1.453078 4.458380 20 H 4.961284 4.545541 3.719593 2.001166 4.391597 21 H 5.206235 5.443989 2.542726 2.099096 5.527100 22 H 4.046061 4.475017 2.820374 2.083137 4.214649 16 17 18 19 20 16 H 0.000000 17 H 1.815096 0.000000 18 H 1.816460 1.803845 0.000000 19 C 5.161893 3.522782 5.061238 0.000000 20 H 4.889486 3.411280 5.140691 1.094637 0.000000 21 H 6.243253 4.611175 6.101413 1.095262 1.816076 22 H 5.025285 3.240906 4.611920 1.094714 1.816898 21 22 21 H 0.000000 22 H 1.801199 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 -1.573208 1.046582 -0.611348 2 6 0 0.524892 1.268648 -0.608327 3 6 0 0.030154 2.369691 0.145743 4 6 0 -1.325856 2.369201 -0.142713 5 1 0 -2.184248 0.894521 -1.508856 6 1 0 0.421309 1.193104 -1.695175 7 1 0 0.594625 2.965786 0.845728 8 1 0 -2.030835 3.181641 -0.142962 9 6 0 -1.482083 -0.150994 0.255185 10 6 0 1.633858 0.456920 -0.044410 11 8 0 -1.231285 -0.265643 1.432004 12 8 0 -1.830566 -1.241587 -0.522547 13 8 0 2.470817 0.765132 0.769586 14 8 0 1.612637 -0.789686 -0.635972 15 6 0 -1.770761 -2.541735 0.121470 16 1 0 -2.337117 -3.177961 -0.566207 17 1 0 -0.721087 -2.844087 0.189802 18 1 0 -2.230527 -2.498632 1.115064 19 6 0 2.605758 -1.743511 -0.171898 20 1 0 2.502895 -2.563938 -0.889220 21 1 0 3.603754 -1.293317 -0.202367 22 1 0 2.351872 -2.051658 0.847409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989562 0.8903595 0.5732487 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 428.5049793692 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000003 0.000368 Ang= -0.04 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) = -0.150781276898 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9962 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 0.000004444 0.000003211 0.000008899 2 6 -0.000001600 0.000009207 0.000008578 3 6 -0.000021629 0.000001729 -0.000009492 4 6 0.000016253 -0.000022164 -0.000003123 5 1 -0.000000716 0.000001919 0.000001872 6 1 -0.000001026 0.000001209 0.000000530 7 1 -0.000002422 -0.000000560 0.000000557 8 1 0.000002805 -0.000001361 -0.000001235 9 6 0.000000600 0.000003263 -0.000006640 10 6 0.000005311 -0.000001805 -0.000004085 11 8 -0.000000410 0.000002485 -0.000000006 12 8 -0.000000607 0.000000809 0.000000727 13 8 -0.000000445 0.000000002 0.000002208 14 8 -0.000003943 0.000004517 0.000002204 15 6 0.000000217 0.000000097 0.000001439 16 1 -0.000000289 -0.000000471 -0.000000374 17 1 -0.000000728 -0.000000681 0.000000136 18 1 0.000000990 0.000000235 -0.000001299 19 6 0.000003230 -0.000000802 -0.000001187 20 1 0.000000822 -0.000000053 0.000000200 21 1 -0.000000028 -0.000000652 0.000000435 22 1 -0.000000828 -0.000000134 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022164 RMS 0.000005226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025656 RMS 0.000004272 Search for a saddle point. Step number 40 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38431 0.00035 0.00047 0.00199 0.00503 Eigenvalues --- 0.01139 0.01373 0.01599 0.01946 0.03187 Eigenvalues --- 0.03779 0.04734 0.05041 0.06001 0.06023 Eigenvalues --- 0.06036 0.06043 0.06150 0.08462 0.08919 Eigenvalues --- 0.09092 0.09370 0.10707 0.11155 0.11348 Eigenvalues --- 0.12042 0.13120 0.13383 0.14275 0.14382 Eigenvalues --- 0.14629 0.14821 0.15033 0.16799 0.17519 Eigenvalues --- 0.18340 0.21334 0.21582 0.24217 0.25660 Eigenvalues --- 0.25834 0.25914 0.25997 0.26255 0.26302 Eigenvalues --- 0.27673 0.27692 0.28366 0.28703 0.34244 Eigenvalues --- 0.35872 0.37439 0.38520 0.41334 0.50081 Eigenvalues --- 0.50214 0.57154 0.61624 0.92277 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47400 0.45567 -0.27038 -0.24647 -0.23774 D9 A11 D4 A8 D10 1 -0.23004 -0.21965 -0.21244 -0.21131 -0.17576 RFO step: Lambda0=3.698117923D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072986 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69253 -0.00001 0.00000 -0.00001 -0.00001 2.69252 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79869 -0.00001 0.00000 -0.00002 -0.00002 2.79867 R4 2.68958 -0.00001 0.00000 -0.00001 -0.00001 2.68957 R5 2.06809 0.00000 0.00000 0.00001 0.00001 2.06809 R6 2.80719 0.00000 0.00000 0.00000 0.00000 2.80719 R7 2.61983 -0.00003 0.00000 -0.00006 -0.00006 2.61977 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61555 0.00000 0.00000 0.00000 0.00000 2.61555 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28186 R13 2.60784 0.00000 0.00000 0.00000 0.00000 2.60783 R14 2.74415 0.00000 0.00000 0.00000 0.00000 2.74415 R15 2.74592 0.00000 0.00000 0.00001 0.00001 2.74593 R16 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06974 0.00000 0.00000 0.00001 0.00001 2.06975 R21 2.06871 0.00000 0.00000 -0.00001 -0.00001 2.06870 A1 2.08834 0.00000 0.00000 -0.00001 -0.00001 2.08833 A2 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A3 1.98353 0.00000 0.00000 0.00001 0.00001 1.98354 A4 2.14918 0.00000 0.00000 -0.00002 -0.00002 2.14916 A5 2.07270 0.00000 0.00000 0.00001 0.00001 2.07271 A6 1.99318 0.00000 0.00000 0.00000 0.00000 1.99319 A7 1.80235 0.00001 0.00000 -0.00001 -0.00001 1.80233 A8 2.20101 0.00000 0.00000 0.00001 0.00001 2.20102 A9 2.27438 0.00000 0.00000 0.00000 0.00000 2.27438 A10 1.81168 0.00001 0.00000 0.00001 0.00001 1.81170 A11 2.19847 0.00000 0.00000 0.00001 0.00001 2.19847 A12 2.26637 -0.00001 0.00000 -0.00002 -0.00002 2.26635 A13 2.29046 0.00000 0.00000 -0.00001 -0.00001 2.29045 A14 1.86805 0.00000 0.00000 0.00001 0.00001 1.86805 A15 2.12303 0.00000 0.00000 0.00001 0.00001 2.12304 A16 2.25734 0.00000 0.00000 0.00001 0.00001 2.25735 A17 1.89590 0.00000 0.00000 -0.00003 -0.00003 1.89587 A18 2.12963 0.00000 0.00000 0.00001 0.00001 2.12964 A19 2.03298 0.00000 0.00000 0.00002 0.00002 2.03299 A20 2.03258 0.00000 0.00000 0.00001 0.00001 2.03259 A21 1.79307 0.00000 0.00000 0.00001 0.00001 1.79308 A22 1.89075 0.00000 0.00000 -0.00004 -0.00004 1.89071 A23 1.92802 0.00000 0.00000 0.00003 0.00003 1.92806 A24 1.95501 0.00000 0.00000 -0.00001 -0.00001 1.95501 A25 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A26 1.93552 0.00000 0.00000 0.00001 0.00001 1.93553 A27 1.79104 0.00000 0.00000 0.00001 0.00001 1.79106 A28 1.92204 0.00000 0.00000 0.00009 0.00009 1.92213 A29 1.90037 0.00000 0.00000 -0.00009 -0.00009 1.90027 A30 1.95570 0.00000 0.00000 -0.00001 -0.00001 1.95568 A31 1.95778 0.00000 0.00000 0.00000 0.00000 1.95778 A32 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 D1 -2.35741 0.00000 0.00000 0.00001 0.00001 -2.35741 D2 0.67019 0.00000 0.00000 0.00001 0.00001 0.67020 D3 1.17641 0.00000 0.00000 -0.00002 -0.00002 1.17639 D4 -2.07917 0.00000 0.00000 -0.00002 -0.00002 -2.07919 D5 0.02652 0.00000 0.00000 0.00005 0.00005 0.02657 D6 3.10578 0.00000 0.00000 0.00005 0.00005 3.10583 D7 -2.74397 0.00000 0.00000 0.00002 0.00002 -2.74394 D8 0.33529 0.00000 0.00000 0.00003 0.00003 0.33532 D9 1.02266 0.00000 0.00000 0.00001 0.00001 1.02267 D10 -2.22163 0.00000 0.00000 -0.00002 -0.00002 -2.22165 D11 -2.52994 -0.00001 0.00000 -0.00001 -0.00001 -2.52996 D12 0.50895 0.00000 0.00000 -0.00004 -0.00004 0.50891 D13 -0.42179 0.00000 0.00000 0.00034 0.00034 -0.42145 D14 2.74706 0.00000 0.00000 0.00033 0.00033 2.74739 D15 2.34425 0.00000 0.00000 0.00032 0.00032 2.34456 D16 -0.77009 0.00000 0.00000 0.00031 0.00031 -0.76978 D17 0.35346 0.00000 0.00000 0.00000 0.00000 0.35347 D18 -2.66792 0.00000 0.00000 0.00000 0.00000 -2.66792 D19 -2.67930 0.00000 0.00000 0.00003 0.00003 -2.67927 D20 0.58250 0.00000 0.00000 0.00003 0.00003 0.58253 D21 3.11022 0.00000 0.00000 -0.00008 -0.00008 3.11014 D22 -0.08643 0.00000 0.00000 -0.00008 -0.00008 -0.08651 D23 -3.10643 0.00000 0.00000 -0.00003 -0.00003 -3.10646 D24 0.06002 0.00000 0.00000 -0.00004 -0.00004 0.05999 D25 2.87782 0.00000 0.00000 -0.00069 -0.00069 2.87714 D26 -1.33424 0.00000 0.00000 -0.00071 -0.00071 -1.33494 D27 0.78898 0.00000 0.00000 -0.00070 -0.00070 0.78828 D28 -2.97863 0.00000 0.00000 0.00148 0.00148 -2.97715 D29 -0.89366 0.00000 0.00000 0.00151 0.00151 -0.89214 D30 1.22703 0.00000 0.00000 0.00151 0.00151 1.22854 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002954 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-4.532171D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107218 1.649162 -0.438189 2 6 0 0.891865 1.020655 -0.682836 3 6 0 0.963869 2.199171 0.111889 4 6 0 -0.303145 2.747066 -0.016077 5 1 0 -1.824206 1.784923 -1.256427 6 1 0 0.646268 1.032296 -1.749246 7 1 0 1.793214 2.496414 0.734600 8 1 0 -0.621591 3.771892 0.057252 9 6 0 -1.404407 0.482776 0.424688 10 6 0 1.641309 -0.184402 -0.243644 11 8 0 -1.090474 0.235033 1.565310 12 8 0 -2.242608 -0.350896 -0.295112 13 8 0 2.616689 -0.263508 0.463786 14 8 0 1.059913 -1.297700 -0.815452 15 6 0 -2.633884 -1.590855 0.351513 16 1 0 -3.480009 -1.924281 -0.257867 17 1 0 -1.791074 -2.287159 0.299246 18 1 0 -2.923860 -1.405613 1.391741 19 6 0 1.636184 -2.583518 -0.460444 20 1 0 1.137252 -3.268658 -1.153177 21 1 0 2.720960 -2.564747 -0.610501 22 1 0 1.394418 -2.803693 0.584287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109788 0.000000 3 C 2.212351 1.423261 0.000000 4 C 1.424818 2.202978 1.386322 0.000000 5 H 1.096365 2.879263 3.133249 2.185821 0.000000 6 H 2.274667 1.094387 2.219524 2.616428 2.629175 7 H 3.241261 2.235938 1.078858 2.240772 4.190004 8 H 2.233222 3.226079 2.233858 1.075664 2.668348 9 C 1.480991 2.605530 2.941528 2.556182 2.167480 10 C 3.309713 1.485503 2.503347 3.525081 4.112635 11 O 2.452356 3.098553 3.192272 3.070991 3.301927 12 O 2.304303 3.443313 4.117036 3.665617 2.379267 13 O 4.282447 2.436973 2.986710 4.221286 5.184279 14 O 3.677333 2.328217 3.619017 4.342471 4.244427 15 C 3.667703 4.507856 5.231209 4.938120 3.825824 16 H 4.293267 5.288338 6.073518 5.654415 4.182941 17 H 4.062769 4.370844 5.268014 5.258972 4.359251 18 H 3.997559 4.974978 5.454075 5.108312 4.289703 19 C 5.044039 3.686941 4.863505 5.689779 5.629491 20 H 5.452872 4.321995 5.614945 6.289411 5.858292 21 H 5.695759 4.025659 5.128755 6.141165 6.324190 22 H 5.208796 4.060024 5.043528 5.835502 5.899421 6 7 8 9 10 6 H 0.000000 7 H 3.103001 0.000000 8 H 3.517995 2.813703 0.000000 9 C 3.038623 3.791512 3.400896 0.000000 10 C 2.176533 2.857763 4.567660 3.188758 0.000000 11 O 3.825988 3.757603 3.873431 1.208697 3.303161 12 O 3.517575 5.045328 4.444011 1.384089 3.887825 13 O 3.234065 2.892858 5.190009 4.089949 1.207510 14 O 2.544003 4.163615 5.412008 3.283430 1.380006 15 C 4.696117 6.037526 5.735413 2.411828 4.539780 16 H 5.290720 6.952295 6.380927 3.250835 5.408815 17 H 4.599537 5.993264 6.175625 2.799604 4.061720 18 H 5.343690 6.156983 5.821328 2.609587 5.000661 19 C 3.964222 5.220967 6.764377 4.408039 2.408897 20 H 4.369734 6.101643 7.357175 4.798223 3.254837 21 H 4.305787 5.318399 7.195244 5.232367 2.639370 22 H 4.551913 5.317214 6.897853 4.319695 2.758099 11 12 13 14 15 11 O 0.000000 12 O 2.265369 0.000000 13 O 3.899353 4.918977 0.000000 14 O 3.555483 3.474742 2.264851 0.000000 15 C 2.681284 1.452143 5.416916 3.884828 0.000000 16 H 3.700876 2.002021 6.359927 4.616751 1.094735 17 H 2.907784 2.075153 4.852897 3.217096 1.094486 18 H 2.466404 2.102857 5.732643 4.555634 1.095662 19 C 4.413906 4.478500 2.682915 1.453082 4.458491 20 H 4.962739 4.546765 3.719439 2.001179 4.393243 21 H 5.205761 5.444044 2.541784 2.099164 5.527051 22 H 4.046102 4.474093 2.821525 2.083069 4.213357 16 17 18 19 20 16 H 0.000000 17 H 1.815091 0.000000 18 H 1.816460 1.803850 0.000000 19 C 5.162466 3.522933 5.060836 0.000000 20 H 4.891628 3.412912 5.142002 1.094637 0.000000 21 H 6.243922 4.611198 6.100538 1.095266 1.816072 22 H 5.024204 3.239663 4.610221 1.094710 1.816895 21 22 21 H 0.000000 22 H 1.801201 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 -1.573414 1.046228 -0.611425 2 6 0 0.524609 1.268698 -0.608304 3 6 0 0.029628 2.369696 0.145664 4 6 0 -1.326335 2.368920 -0.142872 5 1 0 -2.184369 0.894004 -1.508966 6 1 0 0.421095 1.193083 -1.695157 7 1 0 0.593937 2.965933 0.845658 8 1 0 -2.031458 3.181234 -0.143215 9 6 0 -1.482100 -0.151270 0.255174 10 6 0 1.633706 0.457211 -0.044289 11 8 0 -1.231369 -0.265787 1.432021 12 8 0 -1.830280 -1.241987 -0.522521 13 8 0 2.470390 0.765520 0.769950 14 8 0 1.612974 -0.789283 -0.636100 15 6 0 -1.770147 -2.542103 0.121530 16 1 0 -2.336936 -3.178354 -0.565768 17 1 0 -0.720435 -2.844465 0.189214 18 1 0 -2.229294 -2.498958 1.115410 19 6 0 2.606295 -1.742911 -0.172037 20 1 0 2.504901 -2.562552 -0.890464 21 1 0 3.604016 -1.291981 -0.200743 22 1 0 2.351372 -2.052452 0.846584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989450 0.8903432 0.5732571 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 428.5047505741 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000018 -0.000111 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) = -0.150781282318 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9962 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 0.000002377 0.000001536 -0.000001433 2 6 0.000000242 0.000001135 0.000001670 3 6 0.000002931 -0.000003609 -0.000001662 4 6 -0.000004144 0.000000317 0.000000982 5 1 -0.000001293 0.000001084 0.000001369 6 1 0.000001418 0.000000228 -0.000000059 7 1 0.000000001 0.000000116 -0.000000265 8 1 0.000000046 0.000000035 -0.000000558 9 6 -0.000001931 -0.000002086 -0.000000445 10 6 -0.000000517 0.000001104 -0.000001725 11 8 -0.000001040 0.000000780 -0.000000020 12 8 0.000001184 0.000000743 0.000000991 13 8 0.000000952 0.000000014 0.000000217 14 8 0.000000885 0.000000309 0.000002515 15 6 -0.000000833 -0.000000127 0.000000520 16 1 -0.000000404 -0.000000678 0.000000112 17 1 -0.000000280 -0.000000051 0.000000102 18 1 0.000000384 0.000000251 -0.000000630 19 6 -0.000000015 -0.000000463 -0.000002334 20 1 0.000000507 -0.000001120 0.000000416 21 1 0.000000332 0.000000205 0.000000130 22 1 -0.000000802 0.000000275 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004144 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009530 RMS 0.000002149 Search for a saddle point. Step number 41 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.38399 0.00009 0.00046 0.00202 0.00522 Eigenvalues --- 0.01136 0.01363 0.01593 0.01944 0.03187 Eigenvalues --- 0.03775 0.04734 0.05028 0.06001 0.06023 Eigenvalues --- 0.06037 0.06043 0.06148 0.08461 0.08919 Eigenvalues --- 0.09090 0.09366 0.10700 0.11153 0.11348 Eigenvalues --- 0.12040 0.13122 0.13381 0.14275 0.14387 Eigenvalues --- 0.14621 0.14818 0.15043 0.16800 0.17518 Eigenvalues --- 0.18342 0.21337 0.21591 0.24192 0.25660 Eigenvalues --- 0.25831 0.25914 0.25998 0.26254 0.26302 Eigenvalues --- 0.27673 0.27692 0.28366 0.28686 0.34246 Eigenvalues --- 0.35872 0.37439 0.38522 0.41350 0.50081 Eigenvalues --- 0.50217 0.57154 0.61677 0.92277 0.92779 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 -0.47400 -0.45560 0.27041 0.24650 0.23757 D9 A11 D4 A8 D10 1 0.23063 0.21954 0.21187 0.21140 0.17630 RFO step: Lambda0=3.700891538D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173916 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 3 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 2.69252 0.00000 0.00000 0.00002 0.00002 2.69254 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79867 0.00000 0.00000 0.00003 0.00003 2.79869 R4 2.68957 0.00000 0.00000 0.00002 0.00002 2.68959 R5 2.06809 0.00000 0.00000 -0.00001 -0.00001 2.06808 R6 2.80719 0.00000 0.00000 0.00000 0.00000 2.80719 R7 2.61977 0.00001 0.00000 0.00006 0.00006 2.61983 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61555 0.00000 0.00000 -0.00001 -0.00001 2.61554 R12 2.28186 0.00000 0.00000 0.00001 0.00001 2.28187 R13 2.60783 0.00000 0.00000 -0.00001 -0.00001 2.60782 R14 2.74415 0.00000 0.00000 0.00000 0.00000 2.74415 R15 2.74593 0.00000 0.00000 -0.00001 -0.00001 2.74592 R16 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07050 0.00000 0.00000 0.00001 0.00001 2.07051 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06975 0.00000 0.00000 0.00004 0.00004 2.06980 R21 2.06870 0.00000 0.00000 -0.00001 -0.00001 2.06869 A1 2.08833 0.00000 0.00000 0.00000 0.00000 2.08833 A2 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A3 1.98354 0.00000 0.00000 -0.00001 -0.00001 1.98353 A4 2.14916 0.00000 0.00000 0.00003 0.00003 2.14919 A5 2.07271 0.00000 0.00000 -0.00003 -0.00003 2.07268 A6 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A7 1.80233 0.00001 0.00000 0.00001 0.00001 1.80234 A8 2.20102 0.00000 0.00000 -0.00002 -0.00002 2.20100 A9 2.27438 0.00000 0.00000 0.00002 0.00002 2.27440 A10 1.81170 0.00001 0.00000 -0.00002 -0.00002 1.81168 A11 2.19847 0.00000 0.00000 -0.00001 -0.00001 2.19847 A12 2.26635 0.00000 0.00000 0.00003 0.00003 2.26638 A13 2.29045 0.00000 0.00000 0.00000 0.00000 2.29045 A14 1.86805 0.00000 0.00000 -0.00001 -0.00001 1.86804 A15 2.12304 0.00000 0.00000 0.00001 0.00001 2.12305 A16 2.25735 0.00000 0.00000 -0.00005 -0.00005 2.25730 A17 1.89587 0.00000 0.00000 0.00004 0.00004 1.89591 A18 2.12964 0.00000 0.00000 0.00001 0.00001 2.12966 A19 2.03299 0.00000 0.00000 0.00003 0.00003 2.03303 A20 2.03259 0.00000 0.00000 0.00008 0.00008 2.03268 A21 1.79308 0.00000 0.00000 0.00004 0.00004 1.79312 A22 1.89071 0.00000 0.00000 -0.00010 -0.00010 1.89060 A23 1.92806 0.00000 0.00000 0.00006 0.00006 1.92812 A24 1.95501 0.00000 0.00000 0.00000 0.00000 1.95501 A25 1.95565 0.00000 0.00000 -0.00002 -0.00002 1.95563 A26 1.93553 0.00000 0.00000 0.00002 0.00002 1.93554 A27 1.79106 0.00000 0.00000 0.00009 0.00009 1.79115 A28 1.92213 0.00000 0.00000 0.00025 0.00025 1.92238 A29 1.90027 0.00000 0.00000 -0.00033 -0.00033 1.89994 A30 1.95568 0.00000 0.00000 -0.00001 -0.00001 1.95567 A31 1.95778 0.00000 0.00000 -0.00001 -0.00001 1.95778 A32 1.93150 0.00000 0.00000 0.00001 0.00001 1.93151 D1 -2.35741 0.00000 0.00000 0.00000 0.00000 -2.35740 D2 0.67020 0.00000 0.00000 0.00005 0.00005 0.67025 D3 1.17639 0.00000 0.00000 0.00003 0.00003 1.17642 D4 -2.07919 0.00000 0.00000 0.00008 0.00008 -2.07911 D5 0.02657 0.00000 0.00000 0.00004 0.00004 0.02661 D6 3.10583 0.00000 0.00000 0.00000 0.00000 3.10583 D7 -2.74394 0.00000 0.00000 0.00007 0.00007 -2.74388 D8 0.33532 0.00000 0.00000 0.00003 0.00003 0.33534 D9 1.02267 0.00000 0.00000 -0.00001 -0.00001 1.02266 D10 -2.22165 0.00000 0.00000 0.00007 0.00007 -2.22158 D11 -2.52996 0.00000 0.00000 0.00000 0.00000 -2.52996 D12 0.50891 0.00000 0.00000 0.00007 0.00007 0.50898 D13 -0.42145 0.00000 0.00000 -0.00073 -0.00073 -0.42218 D14 2.74739 0.00000 0.00000 -0.00060 -0.00060 2.74679 D15 2.34456 0.00000 0.00000 -0.00072 -0.00072 2.34384 D16 -0.76978 0.00000 0.00000 -0.00059 -0.00059 -0.77038 D17 0.35347 0.00000 0.00000 0.00002 0.00002 0.35349 D18 -2.66792 0.00000 0.00000 -0.00003 -0.00003 -2.66795 D19 -2.67927 0.00000 0.00000 -0.00006 -0.00006 -2.67932 D20 0.58253 0.00000 0.00000 -0.00010 -0.00010 0.58243 D21 3.11014 0.00000 0.00000 0.00010 0.00010 3.11023 D22 -0.08651 0.00000 0.00000 0.00006 0.00006 -0.08645 D23 -3.10646 0.00000 0.00000 0.00024 0.00024 -3.10622 D24 0.05999 0.00000 0.00000 0.00036 0.00036 0.06035 D25 2.87714 0.00000 0.00000 -0.00133 -0.00133 2.87581 D26 -1.33494 0.00000 0.00000 -0.00135 -0.00135 -1.33629 D27 0.78828 0.00000 0.00000 -0.00135 -0.00135 0.78692 D28 -2.97715 0.00000 0.00000 0.00473 0.00473 -2.97243 D29 -0.89214 0.00000 0.00000 0.00488 0.00488 -0.88727 D30 1.22854 0.00000 0.00000 0.00484 0.00484 1.23338 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.008719 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-4.025790D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107229 1.649130 -0.438110 2 6 0 0.891877 1.020753 -0.683173 3 6 0 0.963947 2.199226 0.111628 4 6 0 -0.303147 2.747076 -0.016080 5 1 0 -1.824368 1.784888 -1.256215 6 1 0 0.646095 1.032425 -1.749535 7 1 0 1.793416 2.496491 0.734165 8 1 0 -0.621670 3.771868 0.057398 9 6 0 -1.404223 0.482682 0.424774 10 6 0 1.641485 -0.184267 -0.244165 11 8 0 -1.090132 0.234931 1.565351 12 8 0 -2.242481 -0.350996 -0.294941 13 8 0 2.617396 -0.263223 0.462556 14 8 0 1.059638 -1.297675 -0.815282 15 6 0 -2.633722 -1.590962 0.351693 16 1 0 -3.480784 -1.923689 -0.256766 17 1 0 -1.791341 -2.287682 0.298077 18 1 0 -2.922321 -1.406007 1.392361 19 6 0 1.635764 -2.583511 -0.460123 20 1 0 1.140092 -3.268109 -1.155728 21 1 0 2.721130 -2.563724 -0.605887 22 1 0 1.390043 -2.805265 0.583343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109819 0.000000 3 C 2.212371 1.423271 0.000000 4 C 1.424830 2.203017 1.386354 0.000000 5 H 1.096365 2.879282 3.133269 2.185831 0.000000 6 H 2.274710 1.094383 2.219546 2.616478 2.629212 7 H 3.241294 2.235938 1.078859 2.240811 4.190030 8 H 2.233229 3.226128 2.233904 1.075665 2.668361 9 C 1.481005 2.605597 2.941566 2.556207 2.167484 10 C 3.309741 1.485501 2.503335 3.525108 4.112658 11 O 2.452368 3.098666 3.192336 3.071016 3.301925 12 O 2.304301 3.443344 4.117052 3.665628 2.379258 13 O 4.282654 2.436946 2.986754 4.221441 5.184420 14 O 3.677123 2.328241 3.618928 4.342341 4.244304 15 C 3.667720 4.507977 5.231289 4.938159 3.825806 16 H 4.293214 5.288830 6.073695 5.654321 4.182841 17 H 4.063062 4.371299 5.268654 5.259487 4.359214 18 H 3.997380 4.974446 5.453537 5.108021 4.289787 19 C 5.043783 3.686983 4.863416 5.689614 5.629315 20 H 5.453868 4.321951 5.615067 6.290007 5.859258 21 H 5.694965 4.024999 5.127203 6.139928 6.324153 22 H 5.207818 4.060867 5.044700 5.835639 5.897959 6 7 8 9 10 6 H 0.000000 7 H 3.102998 0.000000 8 H 3.518066 2.813759 0.000000 9 C 3.038690 3.791575 3.400896 0.000000 10 C 2.176529 2.857740 4.567693 3.188829 0.000000 11 O 3.826088 3.757709 3.873410 1.208698 3.303302 12 O 3.517609 5.045365 4.444006 1.384084 3.887874 13 O 3.233895 2.892877 5.190151 4.090382 1.207515 14 O 2.544251 4.163522 5.411898 3.282990 1.379999 15 C 4.696224 6.037641 5.735409 2.411848 4.539960 16 H 5.291323 6.952490 6.380643 3.250727 5.409564 17 H 4.599665 5.994078 6.176100 2.800149 4.062348 18 H 5.343318 6.156370 5.821126 2.609214 4.999919 19 C 3.964470 5.220881 6.764221 4.407506 2.408950 20 H 4.369352 6.101569 7.357769 4.799996 3.254600 21 H 4.306505 5.316218 7.194024 5.230811 2.637858 22 H 4.552322 5.319217 6.897991 4.317830 2.760004 11 12 13 14 15 11 O 0.000000 12 O 2.265371 0.000000 13 O 3.900010 4.919341 0.000000 14 O 3.554970 3.474327 2.264856 0.000000 15 C 2.681328 1.452143 5.417511 3.884425 0.000000 16 H 3.700671 2.002052 6.361004 4.617279 1.094734 17 H 2.908824 2.075078 4.854117 3.216794 1.094486 18 H 2.465668 2.102907 5.732274 4.554275 1.095668 19 C 4.413238 4.477968 2.683035 1.453077 4.457882 20 H 4.964822 4.548879 3.718953 2.001246 4.396228 21 H 5.203120 5.443371 2.538629 2.099352 5.526090 22 H 4.044551 4.471023 2.825413 2.082822 4.209380 16 17 18 19 20 16 H 0.000000 17 H 1.815092 0.000000 18 H 1.816451 1.803864 0.000000 19 C 5.162924 3.522418 5.059086 0.000000 20 H 4.895722 3.415858 5.144257 1.094637 0.000000 21 H 6.244619 4.610395 6.097692 1.095289 1.816084 22 H 5.020748 3.235810 4.605313 1.094704 1.816884 21 22 21 H 0.000000 22 H 1.801223 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 -1.573052 1.046822 -0.611264 2 6 0 0.525073 1.268630 -0.608355 3 6 0 0.030514 2.369706 0.145795 4 6 0 -1.325510 2.369404 -0.142605 5 1 0 -2.184143 0.894878 -1.508759 6 1 0 0.421434 1.193144 -1.695201 7 1 0 0.595116 2.965713 0.845750 8 1 0 -2.030399 3.181923 -0.142764 9 6 0 -1.482063 -0.150799 0.255223 10 6 0 1.633972 0.456753 -0.044517 11 8 0 -1.231321 -0.265502 1.432050 12 8 0 -1.830650 -1.241316 -0.522560 13 8 0 2.471212 0.765000 0.769181 14 8 0 1.612369 -0.789947 -0.635846 15 6 0 -1.771029 -2.541528 0.121346 16 1 0 -2.339241 -3.177220 -0.565294 17 1 0 -0.721505 -2.844834 0.187706 18 1 0 -2.228926 -2.498054 1.115795 19 6 0 2.605148 -1.744085 -0.171686 20 1 0 2.506593 -2.561771 -0.892732 21 1 0 3.602674 -1.292409 -0.195961 22 1 0 2.347195 -2.056666 0.845235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989286 0.8904152 0.5732480 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 428.5059918850 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000014 0.000186 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) = -0.150781275334 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9962 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 0.000010852 0.000003434 0.000006375 2 6 -0.000007816 0.000010380 0.000012837 3 6 -0.000025958 0.000003875 -0.000016353 4 6 0.000018860 -0.000028327 0.000002649 5 1 -0.000000806 0.000001374 0.000001912 6 1 -0.000001001 0.000001396 0.000000798 7 1 -0.000003721 -0.000000311 0.000001179 8 1 0.000003686 -0.000001931 -0.000002236 9 6 0.000001442 0.000005263 -0.000007602 10 6 0.000007627 -0.000002876 -0.000002561 11 8 0.000000629 0.000002082 0.000000093 12 8 -0.000002899 0.000002559 0.000001476 13 8 -0.000001224 0.000000248 0.000002848 14 8 -0.000004429 0.000006331 -0.000001594 15 6 0.000001103 -0.000000672 0.000000440 16 1 0.000000240 -0.000000575 -0.000000563 17 1 -0.000000444 -0.000000302 0.000000408 18 1 0.000000486 0.000000233 -0.000000957 19 6 0.000003095 -0.000001427 0.000000956 20 1 0.000000622 0.000000482 0.000000711 21 1 -0.000000429 -0.000001442 -0.000000742 22 1 0.000000082 0.000000204 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028327 RMS 0.000006683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037145 RMS 0.000005300 Search for a saddle point. Step number 42 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.38360 0.00020 0.00045 0.00202 0.00521 Eigenvalues --- 0.01134 0.01365 0.01594 0.01944 0.03188 Eigenvalues --- 0.03772 0.04734 0.05022 0.06001 0.06023 Eigenvalues --- 0.06037 0.06043 0.06146 0.08461 0.08920 Eigenvalues --- 0.09091 0.09364 0.10698 0.11152 0.11348 Eigenvalues --- 0.12039 0.13124 0.13380 0.14276 0.14391 Eigenvalues --- 0.14619 0.14817 0.15050 0.16799 0.17517 Eigenvalues --- 0.18347 0.21341 0.21599 0.24178 0.25660 Eigenvalues --- 0.25829 0.25916 0.25998 0.26254 0.26302 Eigenvalues --- 0.27673 0.27692 0.28367 0.28676 0.34248 Eigenvalues --- 0.35872 0.37439 0.38524 0.41362 0.50083 Eigenvalues --- 0.50221 0.57154 0.61729 0.92277 0.92780 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47393 0.45552 -0.27033 -0.24649 -0.23740 D9 A11 A8 D4 D10 1 -0.23110 -0.21943 -0.21149 -0.21131 -0.17669 RFO step: Lambda0=5.492883925D-12 Lambda=-1.82594798D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107556 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69254 -0.00002 0.00000 -0.00002 -0.00002 2.69251 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79869 -0.00001 0.00000 -0.00003 -0.00003 2.79866 R4 2.68959 -0.00002 0.00000 -0.00003 -0.00003 2.68957 R5 2.06808 0.00000 0.00000 0.00001 0.00001 2.06809 R6 2.80719 0.00000 0.00000 0.00001 0.00001 2.80720 R7 2.61983 -0.00004 0.00000 -0.00008 -0.00008 2.61975 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R12 2.28187 0.00000 0.00000 -0.00001 -0.00001 2.28187 R13 2.60782 0.00000 0.00000 0.00000 0.00000 2.60782 R14 2.74415 0.00000 0.00000 0.00000 0.00000 2.74416 R15 2.74592 0.00000 0.00000 0.00001 0.00001 2.74593 R16 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07051 0.00000 0.00000 -0.00002 -0.00002 2.07049 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06980 0.00000 0.00000 -0.00002 -0.00002 2.06977 R21 2.06869 0.00000 0.00000 0.00001 0.00001 2.06870 A1 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 A2 2.15018 0.00000 0.00000 0.00000 0.00000 2.15017 A3 1.98353 0.00000 0.00000 0.00000 0.00000 1.98353 A4 2.14919 0.00000 0.00000 -0.00003 -0.00003 2.14916 A5 2.07268 0.00000 0.00000 0.00002 0.00002 2.07270 A6 1.99319 0.00000 0.00000 -0.00001 -0.00001 1.99318 A7 1.80234 0.00000 0.00000 -0.00001 -0.00001 1.80233 A8 2.20100 0.00000 0.00000 0.00002 0.00002 2.20102 A9 2.27440 0.00000 0.00000 -0.00002 -0.00002 2.27438 A10 1.81168 0.00000 0.00000 0.00002 0.00002 1.81170 A11 2.19847 0.00000 0.00000 0.00001 0.00001 2.19848 A12 2.26638 0.00000 0.00000 -0.00004 -0.00004 2.26635 A13 2.29045 0.00000 0.00000 -0.00001 -0.00001 2.29045 A14 1.86804 0.00000 0.00000 0.00002 0.00002 1.86806 A15 2.12305 0.00000 0.00000 -0.00001 -0.00001 2.12304 A16 2.25730 0.00000 0.00000 0.00003 0.00003 2.25733 A17 1.89591 0.00000 0.00000 -0.00004 -0.00004 1.89587 A18 2.12966 0.00000 0.00000 0.00000 0.00000 2.12966 A19 2.03303 0.00000 0.00000 -0.00004 -0.00004 2.03299 A20 2.03268 0.00000 0.00000 -0.00005 -0.00005 2.03263 A21 1.79312 0.00000 0.00000 -0.00004 -0.00004 1.79308 A22 1.89060 0.00000 0.00000 0.00013 0.00013 1.89073 A23 1.92812 0.00000 0.00000 -0.00009 -0.00009 1.92803 A24 1.95501 0.00000 0.00000 -0.00001 -0.00001 1.95500 A25 1.95563 0.00000 0.00000 0.00003 0.00003 1.95566 A26 1.93554 0.00000 0.00000 -0.00002 -0.00002 1.93553 A27 1.79115 0.00000 0.00000 -0.00004 -0.00004 1.79111 A28 1.92238 0.00000 0.00000 -0.00012 -0.00012 1.92225 A29 1.89994 0.00000 0.00000 0.00017 0.00017 1.90011 A30 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A31 1.95778 0.00000 0.00000 0.00000 0.00000 1.95778 A32 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 D1 -2.35740 0.00000 0.00000 -0.00001 -0.00001 -2.35741 D2 0.67025 0.00000 0.00000 -0.00008 -0.00008 0.67017 D3 1.17642 0.00000 0.00000 0.00003 0.00003 1.17645 D4 -2.07911 0.00000 0.00000 -0.00004 -0.00004 -2.07915 D5 0.02661 0.00000 0.00000 -0.00013 -0.00013 0.02648 D6 3.10583 0.00000 0.00000 -0.00011 -0.00011 3.10572 D7 -2.74388 0.00000 0.00000 -0.00009 -0.00009 -2.74397 D8 0.33534 0.00000 0.00000 -0.00007 -0.00007 0.33527 D9 1.02266 0.00000 0.00000 0.00002 0.00002 1.02268 D10 -2.22158 0.00000 0.00000 -0.00005 -0.00005 -2.22163 D11 -2.52996 0.00000 0.00000 -0.00003 -0.00003 -2.52999 D12 0.50898 0.00000 0.00000 -0.00010 -0.00010 0.50888 D13 -0.42218 0.00000 0.00000 0.00067 0.00067 -0.42151 D14 2.74679 0.00000 0.00000 0.00058 0.00058 2.74736 D15 2.34384 0.00000 0.00000 0.00062 0.00062 2.34446 D16 -0.77038 0.00000 0.00000 0.00052 0.00052 -0.76985 D17 0.35349 0.00000 0.00000 -0.00002 -0.00002 0.35347 D18 -2.66795 0.00000 0.00000 0.00005 0.00005 -2.66789 D19 -2.67932 0.00000 0.00000 0.00005 0.00005 -2.67927 D20 0.58243 0.00000 0.00000 0.00012 0.00012 0.58255 D21 3.11023 0.00000 0.00000 -0.00004 -0.00004 3.11019 D22 -0.08645 0.00000 0.00000 -0.00002 -0.00002 -0.08647 D23 -3.10622 0.00000 0.00000 -0.00021 -0.00021 -3.10643 D24 0.06035 0.00000 0.00000 -0.00030 -0.00030 0.06005 D25 2.87581 0.00000 0.00000 0.00162 0.00162 2.87744 D26 -1.33629 0.00000 0.00000 0.00165 0.00165 -1.33464 D27 0.78692 0.00000 0.00000 0.00165 0.00165 0.78858 D28 -2.97243 0.00000 0.00000 -0.00247 -0.00247 -2.97490 D29 -0.88727 0.00000 0.00000 -0.00255 -0.00255 -0.88982 D30 1.23338 0.00000 0.00000 -0.00252 -0.00252 1.23086 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004841 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-9.126988D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107208 1.649102 -0.438164 2 6 0 0.891854 1.020629 -0.682952 3 6 0 0.963902 2.199145 0.111762 4 6 0 -0.303118 2.747019 -0.016117 5 1 0 -1.824257 1.784867 -1.256349 6 1 0 0.646191 1.032269 -1.749347 7 1 0 1.793287 2.496405 0.734410 8 1 0 -0.621564 3.771845 0.057211 9 6 0 -1.404377 0.482753 0.424765 10 6 0 1.641388 -0.184400 -0.243827 11 8 0 -1.090340 0.235022 1.565361 12 8 0 -2.242715 -0.350883 -0.294915 13 8 0 2.616879 -0.263442 0.463461 14 8 0 1.059957 -1.297722 -0.815538 15 6 0 -2.634044 -1.590769 0.351820 16 1 0 -3.480054 -1.924317 -0.257655 17 1 0 -1.791210 -2.287063 0.299809 18 1 0 -2.924198 -1.405368 1.391967 19 6 0 1.636250 -2.583544 -0.460573 20 1 0 1.139033 -3.268383 -1.154833 21 1 0 2.721325 -2.564161 -0.608449 22 1 0 1.392485 -2.804645 0.583494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109775 0.000000 3 C 2.212343 1.423257 0.000000 4 C 1.424817 2.202965 1.386312 0.000000 5 H 1.096366 2.879255 3.133239 2.185813 0.000000 6 H 2.274664 1.094387 2.219519 2.616418 2.629176 7 H 3.241253 2.235937 1.078858 2.240762 4.189993 8 H 2.233222 3.226061 2.233845 1.075664 2.668332 9 C 1.480989 2.605576 2.941551 2.556179 2.167474 10 C 3.309725 1.485505 2.503341 3.525078 4.112653 11 O 2.452350 3.098578 3.192278 3.070980 3.301924 12 O 2.304308 3.443420 4.117089 3.665619 2.379262 13 O 4.282473 2.436967 2.986697 4.221286 5.184304 14 O 3.677335 2.328215 3.619004 4.342462 4.244451 15 C 3.667706 4.508005 5.231280 4.938117 3.825818 16 H 4.293287 5.288399 6.073562 5.654436 4.182953 17 H 4.062740 4.370981 5.268023 5.258916 4.359281 18 H 3.997577 4.975239 5.454242 5.108334 4.289644 19 C 5.044043 3.686955 4.863511 5.689780 5.629511 20 H 5.453520 4.321966 5.615051 6.289796 5.858902 21 H 5.695459 4.025324 5.127994 6.140582 6.324250 22 H 5.208465 4.060447 5.044217 5.835715 5.898819 6 7 8 9 10 6 H 0.000000 7 H 3.102994 0.000000 8 H 3.517973 2.813690 0.000000 9 C 3.038678 3.791535 3.400885 0.000000 10 C 2.176532 2.857750 4.567653 3.188855 0.000000 11 O 3.826020 3.757611 3.873420 1.208697 3.303243 12 O 3.517707 5.045382 4.443985 1.384087 3.888005 13 O 3.234037 2.892831 5.189999 4.090086 1.207512 14 O 2.544024 4.163594 5.411997 3.283502 1.380001 15 C 4.696294 6.037602 5.735372 2.411824 4.540043 16 H 5.290789 6.952345 6.380938 3.250864 5.408944 17 H 4.599774 5.993252 6.175539 2.799487 4.061953 18 H 5.343932 6.157181 5.821274 2.609662 5.001116 19 C 3.964248 5.220971 6.764377 4.408108 2.408921 20 H 4.369433 6.101645 7.357551 4.799488 3.254727 21 H 4.306058 5.317317 7.194649 5.231886 2.638650 22 H 4.552033 5.318322 6.898085 4.319099 2.759002 11 12 13 14 15 11 O 0.000000 12 O 2.265366 0.000000 13 O 3.899503 4.919190 0.000000 14 O 3.555526 3.474938 2.264858 0.000000 15 C 2.681272 1.452144 5.417237 3.885132 0.000000 16 H 3.700928 2.002022 6.360118 4.616877 1.094736 17 H 2.907534 2.075174 4.853151 3.217445 1.094486 18 H 2.466572 2.102839 5.733206 4.556112 1.095659 19 C 4.413958 4.478682 2.682974 1.453084 4.458812 20 H 4.964213 4.548350 3.719218 2.001220 4.395509 21 H 5.204774 5.444134 2.540317 2.099261 5.527168 22 H 4.045746 4.472944 2.823342 2.082950 4.211900 16 17 18 19 20 16 H 0.000000 17 H 1.815088 0.000000 18 H 1.816463 1.803845 0.000000 19 C 5.162589 3.523289 5.061392 0.000000 20 H 4.893608 3.415450 5.144595 1.094636 0.000000 21 H 6.244161 4.611365 6.100524 1.095276 1.816071 22 H 5.022364 3.237944 4.609268 1.094707 1.816886 21 22 21 H 0.000000 22 H 1.801215 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 -1.573099 1.046598 -0.611445 2 6 0 0.524964 1.268567 -0.608284 3 6 0 0.030237 2.369664 0.145700 4 6 0 -1.325710 2.369220 -0.142859 5 1 0 -2.184083 0.894556 -1.508998 6 1 0 0.421457 1.193013 -1.695143 7 1 0 0.594676 2.965752 0.845716 8 1 0 -2.030630 3.181711 -0.143214 9 6 0 -1.482158 -0.150932 0.255145 10 6 0 1.633890 0.456834 -0.044283 11 8 0 -1.231459 -0.265525 1.431992 12 8 0 -1.830699 -1.241540 -0.522538 13 8 0 2.470677 0.764992 0.769911 14 8 0 1.612861 -0.789659 -0.636074 15 6 0 -1.771033 -2.541663 0.121545 16 1 0 -2.337761 -3.177799 -0.565912 17 1 0 -0.721414 -2.844275 0.189552 18 1 0 -2.230466 -2.498384 1.115284 19 6 0 2.605934 -1.743556 -0.172025 20 1 0 2.506013 -2.562155 -0.891843 21 1 0 3.603543 -1.292217 -0.198447 22 1 0 2.349474 -2.054729 0.845709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989604 0.8902814 0.5732325 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 428.5018685844 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000027 -0.000059 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) = -0.150781283449 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9962 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 0.000000406 -0.000000504 -0.000003723 2 6 -0.000000704 -0.000003362 -0.000001450 3 6 0.000011011 -0.000002153 0.000001888 4 6 -0.000009546 0.000007644 0.000001247 5 1 -0.000000532 0.000000044 0.000000139 6 1 0.000001197 -0.000000169 -0.000000317 7 1 0.000000867 0.000000067 -0.000000181 8 1 -0.000001051 0.000000421 0.000000387 9 6 -0.000001152 -0.000001660 0.000002199 10 6 -0.000001630 0.000001449 0.000001066 11 8 -0.000000417 -0.000000332 -0.000000048 12 8 0.000001143 -0.000000646 -0.000000613 13 8 0.000000442 -0.000000237 -0.000000783 14 8 0.000001412 -0.000001609 -0.000000317 15 6 -0.000000424 0.000000309 0.000000090 16 1 -0.000000020 0.000000301 0.000000256 17 1 0.000000073 0.000000066 -0.000000187 18 1 -0.000000200 -0.000000207 0.000000322 19 6 -0.000000744 0.000000343 -0.000000201 20 1 -0.000000357 -0.000000109 -0.000000020 21 1 -0.000000024 0.000000329 0.000000089 22 1 0.000000247 0.000000015 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011011 RMS 0.000002261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012852 RMS 0.000001615 Search for a saddle point. Step number 43 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.38330 0.00020 0.00052 0.00211 0.00532 Eigenvalues --- 0.01128 0.01357 0.01597 0.01942 0.03188 Eigenvalues --- 0.03770 0.04734 0.05015 0.06002 0.06023 Eigenvalues --- 0.06038 0.06043 0.06145 0.08461 0.08919 Eigenvalues --- 0.09090 0.09363 0.10686 0.11152 0.11348 Eigenvalues --- 0.12038 0.13127 0.13377 0.14283 0.14392 Eigenvalues --- 0.14622 0.14810 0.15054 0.16798 0.17517 Eigenvalues --- 0.18352 0.21345 0.21608 0.24178 0.25660 Eigenvalues --- 0.25830 0.25917 0.25999 0.26253 0.26302 Eigenvalues --- 0.27673 0.27692 0.28367 0.28677 0.34250 Eigenvalues --- 0.35874 0.37440 0.38527 0.41385 0.50084 Eigenvalues --- 0.50224 0.57156 0.61788 0.92277 0.92780 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 0.47386 0.45546 -0.27038 -0.24650 -0.23735 D9 A11 A8 D4 D10 1 -0.23116 -0.21934 -0.21148 -0.21132 -0.17676 RFO step: Lambda0=5.456746166D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044728 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69251 0.00000 0.00000 0.00000 0.00000 2.69252 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79866 0.00000 0.00000 0.00001 0.00001 2.79868 R4 2.68957 0.00000 0.00000 0.00001 0.00001 2.68957 R5 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R6 2.80720 0.00000 0.00000 0.00000 0.00000 2.80719 R7 2.61975 0.00001 0.00000 0.00004 0.00004 2.61979 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61555 0.00000 0.00000 0.00000 0.00000 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60782 0.00000 0.00000 0.00000 0.00000 2.60783 R14 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R15 2.74593 0.00000 0.00000 0.00000 0.00000 2.74593 R16 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07049 0.00000 0.00000 0.00000 0.00000 2.07050 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06977 0.00000 0.00000 -0.00001 -0.00001 2.06976 R21 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A1 2.08832 0.00000 0.00000 0.00001 0.00001 2.08832 A2 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A3 1.98353 0.00000 0.00000 -0.00001 -0.00001 1.98353 A4 2.14916 0.00000 0.00000 0.00001 0.00001 2.14916 A5 2.07270 0.00000 0.00000 -0.00001 -0.00001 2.07270 A6 1.99318 0.00000 0.00000 0.00000 0.00000 1.99318 A7 1.80233 0.00000 0.00000 0.00001 0.00001 1.80234 A8 2.20102 0.00000 0.00000 0.00000 0.00000 2.20102 A9 2.27438 0.00000 0.00000 0.00000 0.00000 2.27438 A10 1.81170 0.00000 0.00000 -0.00001 -0.00001 1.81169 A11 2.19848 0.00000 0.00000 0.00000 0.00000 2.19847 A12 2.26635 0.00000 0.00000 0.00001 0.00001 2.26636 A13 2.29045 0.00000 0.00000 0.00000 0.00000 2.29045 A14 1.86806 0.00000 0.00000 0.00000 0.00000 1.86806 A15 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A16 2.25733 0.00000 0.00000 0.00000 0.00000 2.25733 A17 1.89587 0.00000 0.00000 0.00001 0.00001 1.89588 A18 2.12966 0.00000 0.00000 -0.00001 -0.00001 2.12965 A19 2.03299 0.00000 0.00000 0.00000 0.00000 2.03299 A20 2.03263 0.00000 0.00000 -0.00001 -0.00001 2.03262 A21 1.79308 0.00000 0.00000 0.00000 0.00000 1.79308 A22 1.89073 0.00000 0.00000 -0.00001 -0.00001 1.89072 A23 1.92803 0.00000 0.00000 0.00001 0.00001 1.92804 A24 1.95500 0.00000 0.00000 0.00001 0.00001 1.95500 A25 1.95566 0.00000 0.00000 -0.00001 -0.00001 1.95565 A26 1.93553 0.00000 0.00000 0.00000 0.00000 1.93553 A27 1.79111 0.00000 0.00000 -0.00002 -0.00002 1.79109 A28 1.92225 0.00000 0.00000 -0.00006 -0.00006 1.92219 A29 1.90011 0.00000 0.00000 0.00008 0.00008 1.90019 A30 1.95567 0.00000 0.00000 0.00001 0.00001 1.95568 A31 1.95778 0.00000 0.00000 0.00000 0.00000 1.95778 A32 1.93151 0.00000 0.00000 -0.00001 -0.00001 1.93150 D1 -2.35741 0.00000 0.00000 -0.00001 -0.00001 -2.35742 D2 0.67017 0.00000 0.00000 0.00001 0.00001 0.67018 D3 1.17645 0.00000 0.00000 0.00000 0.00000 1.17645 D4 -2.07915 0.00000 0.00000 0.00001 0.00001 -2.07914 D5 0.02648 0.00000 0.00000 0.00005 0.00005 0.02653 D6 3.10572 0.00000 0.00000 0.00004 0.00004 3.10576 D7 -2.74397 0.00000 0.00000 0.00005 0.00005 -2.74392 D8 0.33527 0.00000 0.00000 0.00004 0.00004 0.33532 D9 1.02268 0.00000 0.00000 0.00000 0.00000 1.02268 D10 -2.22163 0.00000 0.00000 0.00001 0.00001 -2.22161 D11 -2.52999 0.00000 0.00000 0.00001 0.00001 -2.52998 D12 0.50888 0.00000 0.00000 0.00003 0.00003 0.50891 D13 -0.42151 0.00000 0.00000 -0.00009 -0.00009 -0.42160 D14 2.74736 0.00000 0.00000 -0.00009 -0.00009 2.74728 D15 2.34446 0.00000 0.00000 -0.00007 -0.00007 2.34438 D16 -0.76985 0.00000 0.00000 -0.00007 -0.00007 -0.76993 D17 0.35347 0.00000 0.00000 0.00000 0.00000 0.35347 D18 -2.66789 0.00000 0.00000 -0.00002 -0.00002 -2.66791 D19 -2.67927 0.00000 0.00000 -0.00002 -0.00002 -2.67929 D20 0.58255 0.00000 0.00000 -0.00003 -0.00003 0.58252 D21 3.11019 0.00000 0.00000 0.00006 0.00006 3.11025 D22 -0.08647 0.00000 0.00000 0.00005 0.00005 -0.08642 D23 -3.10643 0.00000 0.00000 0.00000 0.00000 -3.10643 D24 0.06005 0.00000 0.00000 0.00000 0.00000 0.06005 D25 2.87744 0.00000 0.00000 -0.00012 -0.00012 2.87731 D26 -1.33464 0.00000 0.00000 -0.00012 -0.00012 -1.33476 D27 0.78858 0.00000 0.00000 -0.00012 -0.00012 0.78846 D28 -2.97490 0.00000 0.00000 -0.00111 -0.00111 -2.97600 D29 -0.88982 0.00000 0.00000 -0.00113 -0.00113 -0.89095 D30 1.23086 0.00000 0.00000 -0.00113 -0.00113 1.22972 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001985 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-8.898795D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107206 1.649113 -0.438169 2 6 0 0.891885 1.020653 -0.682920 3 6 0 0.963898 2.199147 0.111836 4 6 0 -0.303141 2.747026 -0.016058 5 1 0 -1.824240 1.784895 -1.256365 6 1 0 0.646253 1.032315 -1.749320 7 1 0 1.793270 2.496397 0.734507 8 1 0 -0.621608 3.771842 0.057307 9 6 0 -1.404386 0.482724 0.424715 10 6 0 1.641404 -0.184382 -0.243796 11 8 0 -1.090415 0.234975 1.565325 12 8 0 -2.242650 -0.350919 -0.295041 13 8 0 2.616914 -0.263432 0.463464 14 8 0 1.059945 -1.297713 -0.815467 15 6 0 -2.634040 -1.590803 0.351662 16 1 0 -3.480070 -1.924290 -0.257817 17 1 0 -1.791236 -2.287129 0.299621 18 1 0 -2.924183 -1.405427 1.391818 19 6 0 1.636245 -2.583523 -0.460478 20 1 0 1.138133 -3.268537 -1.153925 21 1 0 2.721163 -2.564447 -0.609500 22 1 0 1.393533 -2.804127 0.583942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109793 0.000000 3 C 2.212355 1.423260 0.000000 4 C 1.424820 2.202987 1.386331 0.000000 5 H 1.096366 2.879277 3.133255 2.185818 0.000000 6 H 2.274682 1.094386 2.219526 2.616444 2.629205 7 H 3.241268 2.235937 1.078858 2.240781 4.190010 8 H 2.233222 3.226087 2.233870 1.075664 2.668336 9 C 1.480995 2.605586 2.941559 2.556186 2.167476 10 C 3.309734 1.485503 2.503337 3.525091 4.112667 11 O 2.452357 3.098613 3.192303 3.070988 3.301921 12 O 2.304310 3.443395 4.117078 3.665623 2.379266 13 O 4.282504 2.436965 2.986704 4.221317 5.184332 14 O 3.677320 2.328226 3.618998 4.342461 4.244453 15 C 3.667711 4.508016 5.231289 4.938124 3.825815 16 H 4.293276 5.288420 6.073567 5.654425 4.182932 17 H 4.062787 4.371035 5.268083 5.258973 4.359308 18 H 3.997558 4.975215 5.454216 5.108311 4.289627 19 C 5.044029 3.686955 4.863489 5.689769 5.629517 20 H 5.453176 4.321994 5.614986 6.289595 5.858610 21 H 5.695600 4.025493 5.128365 6.140874 6.324231 22 H 5.208623 4.060238 5.043830 5.835581 5.899145 6 7 8 9 10 6 H 0.000000 7 H 3.102995 0.000000 8 H 3.518009 2.813716 0.000000 9 C 3.038684 3.791551 3.400887 0.000000 10 C 2.176529 2.857747 4.567669 3.188852 0.000000 11 O 3.826047 3.757649 3.873413 1.208697 3.303273 12 O 3.517674 5.045377 4.443994 1.384086 3.887960 13 O 3.234019 2.892838 5.190032 4.090123 1.207512 14 O 2.544062 4.163587 5.412000 3.283433 1.380003 15 C 4.696296 6.037619 5.735372 2.411825 4.540045 16 H 5.290807 6.952359 6.380911 3.250851 5.408971 17 H 4.599807 5.993324 6.175588 2.799534 4.062002 18 H 5.343908 6.157162 5.821244 2.609633 5.001076 19 C 3.964276 5.220942 6.764368 4.408046 2.408911 20 H 4.369642 6.101627 7.357358 4.798798 3.254785 21 H 4.305942 5.317846 7.194951 5.232113 2.639001 22 H 4.552014 5.317708 6.897935 4.319386 2.758560 11 12 13 14 15 11 O 0.000000 12 O 2.265365 0.000000 13 O 3.899589 4.919182 0.000000 14 O 3.555468 3.474823 2.264852 0.000000 15 C 2.681272 1.452144 5.417281 3.885051 0.000000 16 H 3.700909 2.002022 6.360182 4.616851 1.094735 17 H 2.907605 2.075165 4.853244 3.217390 1.094486 18 H 2.466522 2.102847 5.733214 4.555983 1.095660 19 C 4.413896 4.478584 2.682946 1.453082 4.458744 20 H 4.963400 4.547513 3.719327 2.001203 4.394414 21 H 5.205262 5.444083 2.541021 2.099210 5.527207 22 H 4.045893 4.473552 2.822465 2.083006 4.212773 16 17 18 19 20 16 H 0.000000 17 H 1.815090 0.000000 18 H 1.816460 1.803846 0.000000 19 C 5.162590 3.523240 5.061265 0.000000 20 H 4.892628 3.414258 5.143383 1.094636 0.000000 21 H 6.244100 4.611415 6.100699 1.095272 1.816075 22 H 5.023413 3.238962 4.609956 1.094709 1.816890 21 22 21 H 0.000000 22 H 1.801209 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 -1.573100 1.046634 -0.611422 2 6 0 0.524985 1.268575 -0.608298 3 6 0 0.030284 2.369669 0.145714 4 6 0 -1.325690 2.369248 -0.142817 5 1 0 -2.184109 0.894605 -1.508960 6 1 0 0.421461 1.193028 -1.695154 7 1 0 0.594751 2.965747 0.845715 8 1 0 -2.030610 3.181739 -0.143135 9 6 0 -1.482147 -0.150916 0.255152 10 6 0 1.633901 0.456818 -0.044317 11 8 0 -1.231465 -0.265527 1.432000 12 8 0 -1.830663 -1.241512 -0.522558 13 8 0 2.470747 0.764977 0.769816 14 8 0 1.612794 -0.789710 -0.636037 15 6 0 -1.771060 -2.541641 0.121518 16 1 0 -2.337869 -3.177733 -0.565912 17 1 0 -0.721456 -2.844319 0.189466 18 1 0 -2.230438 -2.498344 1.115282 19 6 0 2.605857 -1.743605 -0.171973 20 1 0 2.505052 -2.562746 -0.891052 21 1 0 3.603591 -1.292622 -0.199584 22 1 0 2.350146 -2.053875 0.846228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989585 0.8902935 0.5732330 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 428.5020527680 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_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000007 0.000009 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) = -0.150781283839 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9962 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 0.000001819 0.000000996 0.000001629 2 6 -0.000001387 0.000002160 0.000003003 3 6 -0.000005741 0.000001209 -0.000003580 4 6 0.000004304 -0.000006374 0.000000268 5 1 -0.000000208 0.000000373 0.000000452 6 1 -0.000000162 0.000000368 0.000000146 7 1 -0.000000832 -0.000000249 0.000000311 8 1 0.000000836 -0.000000391 -0.000000466 9 6 0.000000255 0.000001147 -0.000001621 10 6 0.000001734 -0.000000592 -0.000000987 11 8 -0.000000005 0.000000544 0.000000036 12 8 -0.000000254 0.000000250 0.000000205 13 8 -0.000000195 0.000000007 0.000000478 14 8 -0.000001057 0.000001182 0.000000403 15 6 0.000000064 -0.000000029 0.000000216 16 1 -0.000000124 -0.000000161 -0.000000085 17 1 -0.000000145 -0.000000168 -0.000000009 18 1 0.000000331 0.000000111 -0.000000305 19 6 0.000000747 -0.000000196 -0.000000044 20 1 0.000000200 0.000000032 0.000000107 21 1 0.000000011 -0.000000190 -0.000000028 22 1 -0.000000192 -0.000000029 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007775 RMS 0.000001146 Search for a saddle point. Step number 44 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.38298 0.00016 0.00054 0.00213 0.00538 Eigenvalues --- 0.01124 0.01353 0.01598 0.01940 0.03189 Eigenvalues --- 0.03766 0.04734 0.05010 0.06002 0.06022 Eigenvalues --- 0.06038 0.06043 0.06144 0.08460 0.08918 Eigenvalues --- 0.09089 0.09362 0.10670 0.11151 0.11348 Eigenvalues --- 0.12037 0.13129 0.13374 0.14289 0.14392 Eigenvalues --- 0.14623 0.14801 0.15059 0.16794 0.17517 Eigenvalues --- 0.18356 0.21350 0.21617 0.24175 0.25660 Eigenvalues --- 0.25831 0.25918 0.26000 0.26252 0.26303 Eigenvalues --- 0.27673 0.27691 0.28367 0.28677 0.34252 Eigenvalues --- 0.35875 0.37440 0.38533 0.41411 0.50085 Eigenvalues --- 0.50228 0.57157 0.61861 0.92277 0.92781 Eigenvectors required to have negative eigenvalues: A10 A7 D3 A12 A9 1 -0.47377 -0.45542 0.27043 0.24648 0.23730 D9 A11 A8 D4 D10 1 0.23113 0.21927 0.21150 0.21140 0.17672 RFO step: Lambda0=7.378292421D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020637 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69252 0.00000 0.00000 0.00000 0.00000 2.69252 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79868 0.00000 0.00000 -0.00001 -0.00001 2.79867 R4 2.68957 0.00000 0.00000 0.00000 0.00000 2.68957 R5 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R6 2.80719 0.00000 0.00000 0.00000 0.00000 2.80720 R7 2.61979 -0.00001 0.00000 -0.00001 -0.00001 2.61977 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60783 0.00000 0.00000 0.00000 0.00000 2.60783 R14 2.74416 0.00000 0.00000 0.00000 0.00000 2.74415 R15 2.74593 0.00000 0.00000 0.00000 0.00000 2.74593 R16 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06976 0.00000 0.00000 0.00000 0.00000 2.06977 R21 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A1 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A2 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A3 1.98353 0.00000 0.00000 0.00000 0.00000 1.98353 A4 2.14916 0.00000 0.00000 0.00000 0.00000 2.14916 A5 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A6 1.99318 0.00000 0.00000 0.00000 0.00000 1.99318 A7 1.80234 0.00000 0.00000 0.00000 0.00000 1.80233 A8 2.20102 0.00000 0.00000 0.00000 0.00000 2.20102 A9 2.27438 0.00000 0.00000 0.00000 0.00000 2.27438 A10 1.81169 0.00000 0.00000 0.00000 0.00000 1.81169 A11 2.19847 0.00000 0.00000 0.00000 0.00000 2.19847 A12 2.26636 0.00000 0.00000 -0.00001 -0.00001 2.26635 A13 2.29045 0.00000 0.00000 0.00000 0.00000 2.29044 A14 1.86806 0.00000 0.00000 0.00000 0.00000 1.86806 A15 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A16 2.25733 0.00000 0.00000 0.00000 0.00000 2.25733 A17 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A18 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A19 2.03299 0.00000 0.00000 0.00001 0.00001 2.03300 A20 2.03262 0.00000 0.00000 0.00000 0.00000 2.03262 A21 1.79308 0.00000 0.00000 0.00001 0.00001 1.79309 A22 1.89072 0.00000 0.00000 -0.00002 -0.00002 1.89070 A23 1.92804 0.00000 0.00000 0.00001 0.00001 1.92805 A24 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A25 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A26 1.93553 0.00000 0.00000 0.00000 0.00000 1.93553 A27 1.79109 0.00000 0.00000 0.00001 0.00001 1.79110 A28 1.92219 0.00000 0.00000 0.00003 0.00003 1.92221 A29 1.90019 0.00000 0.00000 -0.00003 -0.00003 1.90016 A30 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A31 1.95778 0.00000 0.00000 0.00000 0.00000 1.95778 A32 1.93150 0.00000 0.00000 0.00000 0.00000 1.93151 D1 -2.35742 0.00000 0.00000 0.00000 0.00000 -2.35742 D2 0.67018 0.00000 0.00000 0.00000 0.00000 0.67017 D3 1.17645 0.00000 0.00000 0.00000 0.00000 1.17645 D4 -2.07914 0.00000 0.00000 -0.00001 -0.00001 -2.07915 D5 0.02653 0.00000 0.00000 0.00000 0.00000 0.02652 D6 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D7 -2.74392 0.00000 0.00000 0.00000 0.00000 -2.74392 D8 0.33532 0.00000 0.00000 0.00000 0.00000 0.33531 D9 1.02268 0.00000 0.00000 0.00000 0.00000 1.02268 D10 -2.22161 0.00000 0.00000 -0.00001 -0.00001 -2.22162 D11 -2.52998 0.00000 0.00000 -0.00001 -0.00001 -2.52999 D12 0.50891 0.00000 0.00000 -0.00002 -0.00002 0.50889 D13 -0.42160 0.00000 0.00000 0.00002 0.00002 -0.42158 D14 2.74728 0.00000 0.00000 0.00002 0.00002 2.74730 D15 2.34438 0.00000 0.00000 0.00001 0.00001 2.34439 D16 -0.76993 0.00000 0.00000 0.00001 0.00001 -0.76991 D17 0.35347 0.00000 0.00000 0.00000 0.00000 0.35347 D18 -2.66791 0.00000 0.00000 0.00001 0.00001 -2.66790 D19 -2.67929 0.00000 0.00000 0.00001 0.00001 -2.67928 D20 0.58252 0.00000 0.00000 0.00001 0.00001 0.58253 D21 3.11025 0.00000 0.00000 -0.00003 -0.00003 3.11021 D22 -0.08642 0.00000 0.00000 -0.00004 -0.00004 -0.08645 D23 -3.10643 0.00000 0.00000 0.00000 0.00000 -3.10643 D24 0.06005 0.00000 0.00000 0.00000 0.00000 0.06005 D25 2.87731 0.00000 0.00000 -0.00027 -0.00027 2.87704 D26 -1.33476 0.00000 0.00000 -0.00028 -0.00028 -1.33504 D27 0.78846 0.00000 0.00000 -0.00028 -0.00028 0.78818 D28 -2.97600 0.00000 0.00000 0.00045 0.00045 -2.97556 D29 -0.89095 0.00000 0.00000 0.00046 0.00046 -0.89050 D30 1.22972 0.00000 0.00000 0.00046 0.00046 1.23018 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.776810D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,9) 1.481 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4233 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3863 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0789 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0757 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3841 -DE/DX = 0.0 ! ! R12 R(10,13) 1.2075 -DE/DX = 0.0 ! ! R13 R(10,14) 1.38 -DE/DX = 0.0 ! ! R14 R(12,15) 1.4521 -DE/DX = 0.0 ! ! R15 R(14,19) 1.4531 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0946 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0953 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0947 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6522 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.1958 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.6478 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1381 -DE/DX = 0.0 ! ! A5 A(3,2,10) 118.7568 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.2009 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.2663 -DE/DX = 0.0 ! ! A8 A(2,3,7) 126.1091 -DE/DX = 0.0 ! ! A9 A(4,3,7) 130.3126 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.8022 -DE/DX = 0.0 ! ! A11 A(1,4,8) 125.9632 -DE/DX = 0.0 ! ! A12 A(3,4,8) 129.8528 -DE/DX = 0.0 ! ! A13 A(1,9,11) 131.233 -DE/DX = 0.0 ! ! A14 A(1,9,12) 107.0319 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.641 -DE/DX = 0.0 ! ! A16 A(2,10,13) 129.3356 -DE/DX = 0.0 ! ! A17 A(2,10,14) 108.6262 -DE/DX = 0.0 ! ! A18 A(13,10,14) 122.0198 -DE/DX = 0.0 ! ! A19 A(9,12,15) 116.4819 -DE/DX = 0.0 ! ! A20 A(10,14,19) 116.4604 -DE/DX = 0.0 ! ! A21 A(12,15,16) 102.7358 -DE/DX = 0.0 ! ! A22 A(12,15,17) 108.3304 -DE/DX = 0.0 ! ! A23 A(12,15,18) 110.4687 -DE/DX = 0.0 ! ! A24 A(16,15,17) 112.0135 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.0505 -DE/DX = 0.0 ! ! A26 A(17,15,18) 110.8975 -DE/DX = 0.0 ! ! A27 A(14,19,20) 102.6218 -DE/DX = 0.0 ! ! A28 A(14,19,21) 110.1333 -DE/DX = 0.0 ! ! A29 A(14,19,22) 108.8727 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.0523 -DE/DX = 0.0 ! ! A31 A(20,19,22) 112.1724 -DE/DX = 0.0 ! ! A32 A(21,19,22) 110.667 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -135.0702 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 38.3984 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 67.4055 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -119.1259 -DE/DX = 0.0 ! ! D5 D(4,1,9,11) 1.5198 -DE/DX = 0.0 ! ! D6 D(4,1,9,12) 177.9471 -DE/DX = 0.0 ! ! D7 D(5,1,9,11) -157.2151 -DE/DX = 0.0 ! ! D8 D(5,1,9,12) 19.2122 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 58.5953 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -127.289 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -144.9572 -DE/DX = 0.0 ! ! D12 D(10,2,3,7) 29.1585 -DE/DX = 0.0 ! ! D13 D(3,2,10,13) -24.1561 -DE/DX = 0.0 ! ! D14 D(3,2,10,14) 157.4073 -DE/DX = 0.0 ! ! D15 D(6,2,10,13) 134.3232 -DE/DX = 0.0 ! ! D16 D(6,2,10,14) -44.1135 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) 20.2522 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -152.86 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -153.512 -DE/DX = 0.0 ! ! D20 D(7,3,4,8) 33.3758 -DE/DX = 0.0 ! ! D21 D(1,9,12,15) 178.2042 -DE/DX = 0.0 ! ! D22 D(11,9,12,15) -4.9513 -DE/DX = 0.0 ! ! D23 D(2,10,14,19) -177.9853 -DE/DX = 0.0 ! ! D24 D(13,10,14,19) 3.4408 -DE/DX = 0.0 ! ! D25 D(9,12,15,16) 164.8579 -DE/DX = 0.0 ! ! D26 D(9,12,15,17) -76.4762 -DE/DX = 0.0 ! ! D27 D(9,12,15,18) 45.1753 -DE/DX = 0.0 ! ! D28 D(10,14,19,20) -170.5124 -DE/DX = 0.0 ! ! D29 D(10,14,19,21) -51.0479 -DE/DX = 0.0 ! ! D30 D(10,14,19,22) 70.458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107206 1.649113 -0.438169 2 6 0 0.891885 1.020653 -0.682920 3 6 0 0.963898 2.199147 0.111836 4 6 0 -0.303141 2.747026 -0.016058 5 1 0 -1.824240 1.784895 -1.256365 6 1 0 0.646253 1.032315 -1.749320 7 1 0 1.793270 2.496397 0.734507 8 1 0 -0.621608 3.771842 0.057307 9 6 0 -1.404386 0.482724 0.424715 10 6 0 1.641404 -0.184382 -0.243796 11 8 0 -1.090415 0.234975 1.565325 12 8 0 -2.242650 -0.350919 -0.295041 13 8 0 2.616914 -0.263432 0.463464 14 8 0 1.059945 -1.297713 -0.815467 15 6 0 -2.634040 -1.590803 0.351662 16 1 0 -3.480070 -1.924290 -0.257817 17 1 0 -1.791236 -2.287129 0.299621 18 1 0 -2.924183 -1.405427 1.391818 19 6 0 1.636245 -2.583523 -0.460478 20 1 0 1.138133 -3.268537 -1.153925 21 1 0 2.721163 -2.564447 -0.609500 22 1 0 1.393533 -2.804127 0.583942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109793 0.000000 3 C 2.212355 1.423260 0.000000 4 C 1.424820 2.202987 1.386331 0.000000 5 H 1.096366 2.879277 3.133255 2.185818 0.000000 6 H 2.274682 1.094386 2.219526 2.616444 2.629205 7 H 3.241268 2.235937 1.078858 2.240781 4.190010 8 H 2.233222 3.226087 2.233870 1.075664 2.668336 9 C 1.480995 2.605586 2.941559 2.556186 2.167476 10 C 3.309734 1.485503 2.503337 3.525091 4.112667 11 O 2.452357 3.098613 3.192303 3.070988 3.301921 12 O 2.304310 3.443395 4.117078 3.665623 2.379266 13 O 4.282504 2.436965 2.986704 4.221317 5.184332 14 O 3.677320 2.328226 3.618998 4.342461 4.244453 15 C 3.667711 4.508016 5.231289 4.938124 3.825815 16 H 4.293276 5.288420 6.073567 5.654425 4.182932 17 H 4.062787 4.371035 5.268083 5.258973 4.359308 18 H 3.997558 4.975215 5.454216 5.108311 4.289627 19 C 5.044029 3.686955 4.863489 5.689769 5.629517 20 H 5.453176 4.321994 5.614986 6.289595 5.858610 21 H 5.695600 4.025493 5.128365 6.140874 6.324231 22 H 5.208623 4.060238 5.043830 5.835581 5.899145 6 7 8 9 10 6 H 0.000000 7 H 3.102995 0.000000 8 H 3.518009 2.813716 0.000000 9 C 3.038684 3.791551 3.400887 0.000000 10 C 2.176529 2.857747 4.567669 3.188852 0.000000 11 O 3.826047 3.757649 3.873413 1.208697 3.303273 12 O 3.517674 5.045377 4.443994 1.384086 3.887960 13 O 3.234019 2.892838 5.190032 4.090123 1.207512 14 O 2.544062 4.163587 5.412000 3.283433 1.380003 15 C 4.696296 6.037619 5.735372 2.411825 4.540045 16 H 5.290807 6.952359 6.380911 3.250851 5.408971 17 H 4.599807 5.993324 6.175588 2.799534 4.062002 18 H 5.343908 6.157162 5.821244 2.609633 5.001076 19 C 3.964276 5.220942 6.764368 4.408046 2.408911 20 H 4.369642 6.101627 7.357358 4.798798 3.254785 21 H 4.305942 5.317846 7.194951 5.232113 2.639001 22 H 4.552014 5.317708 6.897935 4.319386 2.758560 11 12 13 14 15 11 O 0.000000 12 O 2.265365 0.000000 13 O 3.899589 4.919182 0.000000 14 O 3.555468 3.474823 2.264852 0.000000 15 C 2.681272 1.452144 5.417281 3.885051 0.000000 16 H 3.700909 2.002022 6.360182 4.616851 1.094735 17 H 2.907605 2.075165 4.853244 3.217390 1.094486 18 H 2.466522 2.102847 5.733214 4.555983 1.095660 19 C 4.413896 4.478584 2.682946 1.453082 4.458744 20 H 4.963400 4.547513 3.719327 2.001203 4.394414 21 H 5.205262 5.444083 2.541021 2.099210 5.527207 22 H 4.045893 4.473552 2.822465 2.083006 4.212773 16 17 18 19 20 16 H 0.000000 17 H 1.815090 0.000000 18 H 1.816460 1.803846 0.000000 19 C 5.162590 3.523240 5.061265 0.000000 20 H 4.892628 3.414258 5.143383 1.094636 0.000000 21 H 6.244100 4.611415 6.100699 1.095272 1.816075 22 H 5.023413 3.238962 4.609956 1.094709 1.816890 21 22 21 H 0.000000 22 H 1.801209 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 -1.573100 1.046634 -0.611422 2 6 0 0.524985 1.268575 -0.608298 3 6 0 0.030284 2.369669 0.145714 4 6 0 -1.325690 2.369248 -0.142817 5 1 0 -2.184109 0.894605 -1.508960 6 1 0 0.421461 1.193028 -1.695154 7 1 0 0.594751 2.965747 0.845715 8 1 0 -2.030610 3.181739 -0.143135 9 6 0 -1.482147 -0.150916 0.255152 10 6 0 1.633901 0.456818 -0.044317 11 8 0 -1.231465 -0.265527 1.432000 12 8 0 -1.830663 -1.241512 -0.522558 13 8 0 2.470747 0.764977 0.769816 14 8 0 1.612794 -0.789710 -0.636037 15 6 0 -1.771060 -2.541641 0.121518 16 1 0 -2.337869 -3.177733 -0.565912 17 1 0 -0.721456 -2.844319 0.189466 18 1 0 -2.230438 -2.498344 1.115282 19 6 0 2.605857 -1.743605 -0.171973 20 1 0 2.505052 -2.562746 -0.891052 21 1 0 3.603591 -1.292622 -0.199584 22 1 0 2.350146 -2.053875 0.846228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989585 0.8902935 0.5732330 ********************************************************************** 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 -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11624 Alpha occ. eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 Alpha occ. eigenvalues -- -0.75615 -0.69624 -0.66775 -0.65623 -0.62915 Alpha occ. eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 Alpha occ. eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 Alpha occ. eigenvalues -- -0.48397 -0.48048 -0.42335 -0.41855 -0.41741 Alpha occ. eigenvalues -- -0.40873 -0.38560 -0.37837 Alpha virt. eigenvalues -- -0.05229 -0.00245 0.03079 0.03628 0.04398 Alpha virt. eigenvalues -- 0.05029 0.10469 0.10871 0.12278 0.12471 Alpha virt. eigenvalues -- 0.13941 0.14355 0.16216 0.16221 0.17381 Alpha virt. eigenvalues -- 0.18385 0.18996 0.19083 0.19166 0.19217 Alpha virt. eigenvalues -- 0.19457 0.19895 0.20516 0.20610 0.20819 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11624 1 1 C 1S 0.09547 0.11889 -0.14852 -0.16324 0.30434 2 1PX 0.02226 0.01677 -0.04511 -0.05495 0.05321 3 1PY -0.02142 -0.04133 -0.07833 -0.08474 0.03933 4 1PZ 0.04675 0.06372 -0.03459 -0.03560 0.02064 5 2 C 1S 0.14371 0.00441 -0.15431 -0.20728 0.27542 6 1PX 0.04070 -0.06717 0.05750 0.04602 -0.07497 7 1PY -0.02076 0.02017 -0.08440 -0.01417 0.05768 8 1PZ 0.05324 -0.01298 -0.04577 -0.01523 0.03279 9 3 C 1S 0.09307 0.04229 -0.23315 -0.21486 0.31146 10 1PX 0.00234 -0.03346 0.04627 0.06059 -0.07202 11 1PY -0.04213 -0.01268 0.05302 0.05597 -0.07815 12 1PZ -0.01435 -0.01010 0.04268 0.04814 -0.07034 13 4 C 1S 0.06762 0.06859 -0.21907 -0.22740 0.30975 14 1PX 0.02410 0.01278 -0.06798 -0.06501 0.09126 15 1PY -0.03368 -0.03635 0.05435 0.06150 -0.08566 16 1PZ 0.00192 0.00216 0.00701 0.01061 -0.02246 17 5 H 1S 0.02417 0.03114 -0.03614 -0.03906 0.11419 18 6 H 1S 0.04419 0.00934 -0.04834 -0.09012 0.11467 19 7 H 1S 0.03159 0.00460 -0.07006 -0.05517 0.08523 20 8 H 1S 0.01465 0.01665 -0.06183 -0.06409 0.08732 21 9 C 1S 0.27697 0.42001 0.02471 0.03918 0.08408 22 1PX 0.03119 0.03753 -0.04008 -0.05861 -0.06566 23 1PY -0.02923 -0.06088 -0.14602 -0.18352 -0.03123 24 1PZ 0.13257 0.20814 -0.06469 -0.08884 -0.31267 25 10 C 1S 0.42707 -0.25866 0.03925 -0.08101 0.05179 26 1PX 0.16094 -0.14000 -0.02235 0.12396 -0.08653 27 1PY 0.01852 -0.00643 -0.23944 0.15239 0.02402 28 1PZ 0.14199 -0.10650 -0.13324 0.16409 -0.05275 29 11 O 1S 0.34304 0.53250 -0.05962 -0.08197 -0.38496 30 1PX -0.03627 -0.06005 -0.00612 -0.01008 0.01979 31 1PY 0.01368 0.01613 -0.04371 -0.05444 -0.02135 32 1PZ -0.17854 -0.27328 0.00879 0.01140 0.08143 33 12 O 1S 0.12064 0.20282 0.36368 0.48330 0.47242 34 1PX 0.02463 0.03779 0.02358 0.02934 0.03340 35 1PY 0.03093 0.04537 -0.02212 -0.02699 0.04397 36 1PZ 0.07384 0.11909 0.08981 0.11835 0.07764 37 13 O 1S 0.53425 -0.37547 -0.20289 0.27085 -0.08816 38 1PX -0.19143 0.12386 0.05832 -0.04802 0.00009 39 1PY -0.08074 0.05701 -0.04097 0.01009 0.01610 40 1PZ -0.19018 0.12841 0.02631 -0.03609 0.00954 41 14 O 1S 0.20605 -0.12865 0.60370 -0.47310 0.01648 42 1PX 0.05649 -0.04625 0.09784 -0.04909 -0.02271 43 1PY 0.08405 -0.04530 0.02701 -0.05327 0.03037 44 1PZ 0.08907 -0.05712 0.10050 -0.07074 -0.00325 45 15 C 1S 0.04767 0.07988 0.13994 0.18143 0.11748 46 1PX 0.00419 0.00582 0.00032 -0.00169 -0.00066 47 1PY 0.03743 0.06209 0.08365 0.11118 0.08988 48 1PZ 0.00249 0.00257 -0.02918 -0.03894 -0.03819 49 16 H 1S 0.01092 0.01899 0.04842 0.06290 0.04043 50 17 H 1S 0.02082 0.03314 0.05343 0.06494 0.04128 51 18 H 1S 0.02606 0.04282 0.05291 0.06862 0.03798 52 19 C 1S 0.07991 -0.05742 0.21421 -0.13607 -0.02166 53 1PX -0.02594 0.01688 -0.09146 0.06662 0.00153 54 1PY 0.05711 -0.03857 0.10341 -0.07434 -0.00329 55 1PZ 0.00198 -0.00049 -0.03539 0.02630 0.00096 56 20 H 1S 0.01871 -0.01399 0.07473 -0.04630 -0.00822 57 21 H 1S 0.04103 -0.02934 0.07857 -0.04792 -0.00967 58 22 H 1S 0.03548 -0.02437 0.07831 -0.04808 -0.00840 6 7 8 9 10 O O O O O Eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 1 1 C 1S 0.29896 -0.12483 -0.29315 0.26388 -0.10391 2 1PX -0.05347 0.03604 0.06073 -0.01969 0.05591 3 1PY -0.05032 0.18929 -0.08609 -0.14844 -0.25147 4 1PZ 0.04265 -0.00548 -0.02622 -0.00080 0.06656 5 2 C 1S -0.32802 -0.07104 0.31521 0.20199 0.02030 6 1PX -0.12776 -0.09051 0.06275 0.06513 -0.10286 7 1PY 0.04262 0.14016 0.07014 -0.12420 0.17739 8 1PZ -0.03398 0.02468 0.05225 -0.04151 0.07733 9 3 C 1S -0.11451 0.22378 0.20317 -0.25678 0.28403 10 1PX -0.10358 -0.08455 0.16095 0.11827 0.13542 11 1PY 0.05400 0.02955 -0.06346 -0.11357 -0.00327 12 1PZ 0.02409 -0.01309 -0.02397 -0.03605 0.03996 13 4 C 1S 0.12966 0.22024 -0.23356 -0.23274 -0.26916 14 1PX -0.06809 0.08361 0.12890 -0.11052 0.20488 15 1PY -0.06589 0.04141 0.07222 -0.14302 0.01263 16 1PZ -0.02104 0.01605 0.04300 -0.06139 0.08617 17 5 H 1S 0.13370 -0.07693 -0.13004 0.13363 -0.07868 18 6 H 1S -0.12216 -0.04614 0.10667 0.11709 -0.03356 19 7 H 1S -0.05568 0.08322 0.10885 -0.12978 0.18355 20 8 H 1S 0.05679 0.08822 -0.12247 -0.12604 -0.19608 21 9 C 1S 0.22000 -0.24806 -0.02107 0.15918 0.23483 22 1PX -0.05323 0.03831 0.00811 0.01133 -0.00367 23 1PY 0.08091 -0.02437 -0.13281 0.16935 0.01281 24 1PZ -0.14524 0.16472 0.00366 -0.08117 -0.08759 25 10 C 1S -0.27788 -0.19405 0.05214 0.12987 -0.22371 26 1PX 0.17849 0.08729 -0.10448 -0.09914 0.03894 27 1PY -0.02887 0.03060 0.16056 0.09695 0.02853 28 1PZ 0.14790 0.09551 -0.01733 -0.04474 0.07509 29 11 O 1S -0.10549 0.10711 0.03746 -0.13086 -0.20360 30 1PX -0.01742 0.01144 0.00739 -0.00368 -0.02299 31 1PY 0.03199 -0.01943 -0.03302 0.04584 0.00183 32 1PZ -0.04377 0.05888 0.00030 -0.05497 -0.13158 33 12 O 1S -0.00611 -0.02265 0.13829 -0.25179 -0.21678 34 1PX 0.01411 -0.03030 0.01929 0.00930 0.05484 35 1PY 0.23688 -0.32896 0.13390 -0.03934 0.15593 36 1PZ -0.01716 0.01915 -0.00681 0.02409 0.09660 37 13 O 1S 0.17571 0.08253 -0.10195 -0.10160 0.16640 38 1PX 0.05417 0.03576 -0.03190 -0.04464 0.06482 39 1PY -0.02255 0.00319 0.04676 0.01685 0.05583 40 1PZ 0.03822 0.03428 -0.00633 -0.03285 0.09434 41 14 O 1S -0.00735 -0.02447 -0.17716 -0.19752 0.22808 42 1PX 0.14501 0.12418 0.07954 0.02167 0.00213 43 1PY -0.26065 -0.23426 -0.14372 -0.01315 -0.19022 44 1PZ 0.01230 0.00740 0.00493 0.01599 -0.07058 45 15 C 1S -0.26072 0.40167 -0.30103 0.33976 0.15861 46 1PX 0.00628 -0.00886 0.00666 0.00637 0.02326 47 1PY -0.01718 0.00707 0.05741 -0.11847 -0.11326 48 1PZ 0.02586 -0.03253 -0.00842 0.04976 0.10390 49 16 H 1S -0.11988 0.18885 -0.15333 0.17512 0.06948 50 17 H 1S -0.10731 0.17331 -0.13907 0.17899 0.10798 51 18 H 1S -0.10548 0.16530 -0.13874 0.17262 0.11702 52 19 C 1S 0.33074 0.32537 0.38761 0.25899 -0.16357 53 1PX -0.02634 -0.01928 0.04219 0.06624 -0.12883 54 1PY 0.00628 -0.00653 -0.06445 -0.07120 0.06721 55 1PZ -0.02261 -0.01893 0.00744 0.03038 -0.08032 56 20 H 1S 0.15223 0.15468 0.19659 0.13477 -0.07013 57 21 H 1S 0.13634 0.13439 0.17927 0.13315 -0.12490 58 22 H 1S 0.13722 0.13913 0.18196 0.13637 -0.11180 11 12 13 14 15 O O O O O Eigenvalues -- -0.75615 -0.69624 -0.66775 -0.65623 -0.62915 1 1 C 1S -0.16007 0.19770 0.08707 -0.12792 -0.02912 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-0.03763 0.01463 -0.12365 0.12953 -0.10648 23 1PY -0.07709 0.31039 -0.01870 0.21036 0.19133 24 1PZ -0.03426 -0.01276 -0.01230 0.10601 0.02561 25 10 C 1S 0.22119 0.05830 0.11047 0.04645 -0.06613 26 1PX 0.00589 0.02331 -0.13340 -0.12827 0.07254 27 1PY -0.12275 -0.10566 0.33115 0.14182 0.04409 28 1PZ -0.01638 0.08010 0.04048 0.05359 -0.29007 29 11 O 1S -0.19402 0.11905 0.09255 -0.29427 -0.03124 30 1PX -0.04549 0.03980 -0.06805 0.02629 -0.11184 31 1PY -0.03536 0.19772 -0.02761 0.20799 0.16429 32 1PZ -0.13901 0.10778 0.09922 -0.29572 -0.02869 33 12 O 1S -0.16304 0.17344 -0.00221 0.05018 0.05982 34 1PX 0.05122 -0.11178 -0.08080 0.02471 -0.17962 35 1PY 0.18030 -0.24115 0.07580 -0.27891 -0.06594 36 1PZ 0.13801 -0.24832 -0.00420 -0.03161 -0.11900 37 13 O 1S -0.23612 -0.14078 -0.13570 -0.01463 0.22205 38 1PX -0.10115 -0.08758 -0.21727 -0.11197 0.31675 39 1PY -0.11050 -0.09328 0.21228 0.09756 0.13935 40 1PZ -0.11138 -0.03682 -0.07709 0.02749 -0.00614 41 14 O 1S -0.20421 -0.06639 0.13076 0.06742 0.04717 42 1PX -0.00012 0.02387 -0.00642 -0.07039 0.01271 43 1PY 0.25818 0.08955 -0.31246 -0.17485 0.21900 44 1PZ 0.14098 0.12882 -0.14434 -0.05431 -0.30157 45 15 C 1S 0.07889 -0.02444 0.01838 -0.05412 0.01044 46 1PX 0.02475 -0.06428 -0.03632 0.00043 -0.13936 47 1PY -0.07569 0.03316 -0.04234 0.12762 -0.03927 48 1PZ 0.11836 -0.20784 0.04196 -0.18787 -0.11564 49 16 H 1S 0.01359 0.07568 0.02060 -0.00173 0.11473 50 17 H 1S 0.06728 -0.06279 -0.00131 -0.05694 -0.07995 51 18 H 1S 0.09058 -0.10999 0.04330 -0.13707 -0.02646 52 19 C 1S 0.09344 -0.00190 -0.02749 -0.00333 0.04944 53 1PX 0.13321 0.02886 -0.18209 -0.10787 0.23913 54 1PY -0.03602 0.03176 -0.03469 -0.05635 -0.06452 55 1PZ 0.11452 0.07018 -0.17548 -0.07231 -0.11155 56 20 H 1S 0.01095 -0.04586 0.08423 0.06135 0.09170 57 21 H 1S 0.10329 0.02044 -0.12647 -0.07816 0.15389 58 22 H 1S 0.09420 0.02789 -0.08363 -0.01839 -0.06414 16 17 18 19 20 O O O O O Eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 1 1 C 1S -0.00265 -0.01338 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0.00608 -0.00926 0.06999 0.00159 22 1PX -0.18848 0.26800 0.15549 0.04793 -0.00855 23 1PY -0.00941 0.02077 -0.12807 0.05457 0.00050 24 1PZ 0.13518 -0.14935 0.13118 0.07213 -0.01836 25 10 C 1S 0.03786 0.04416 -0.02192 -0.04416 -0.06668 26 1PX 0.26797 0.18902 0.00927 0.04347 -0.12915 27 1PY 0.07553 0.11049 0.00004 -0.07244 -0.00205 28 1PZ -0.04830 -0.07773 -0.09130 0.10114 -0.03410 29 11 O 1S -0.13690 0.10990 -0.19290 -0.12408 0.01796 30 1PX -0.22814 0.29524 0.06808 -0.01319 0.01104 31 1PY 0.00273 0.01487 -0.12182 0.07262 0.03076 32 1PZ -0.10551 0.05564 -0.25587 -0.20098 0.02944 33 12 O 1S -0.04316 0.04784 -0.13279 -0.00981 0.05048 34 1PX -0.22726 0.35935 0.25811 0.03332 0.02939 35 1PY -0.07764 0.06170 -0.30668 -0.13987 0.11721 36 1PZ 0.18264 -0.22811 0.24807 -0.06583 -0.08741 37 13 O 1S -0.24399 -0.15834 0.07452 -0.06108 0.14334 38 1PX -0.04336 -0.02131 0.11043 -0.03905 0.16048 39 1PY -0.05595 0.01563 0.06261 -0.13797 0.06483 40 1PZ -0.33401 -0.28098 0.01723 0.01461 0.24652 41 14 O 1S -0.07928 -0.03565 0.03411 -0.10281 -0.02777 42 1PX 0.41266 0.28192 -0.02395 0.11490 0.19856 43 1PY -0.03590 -0.03604 0.12475 -0.15583 0.05722 44 1PZ -0.05474 -0.15301 -0.12257 0.31998 0.08370 45 15 C 1S -0.02476 0.03009 -0.06372 -0.01289 0.01421 46 1PX -0.19362 0.30255 0.22342 0.02819 0.05442 47 1PY 0.12662 -0.15000 0.30858 0.01475 -0.12088 48 1PZ 0.05270 -0.10474 -0.02896 -0.17539 0.00302 49 16 H 1S -0.01886 0.01507 -0.22266 0.05275 0.03692 50 17 H 1S -0.16011 0.22714 0.04586 0.00196 0.06440 51 18 H 1S 0.07328 -0.13390 -0.10747 -0.12238 -0.00901 52 19 C 1S -0.05527 -0.03202 0.01943 -0.03832 -0.00063 53 1PX 0.03483 0.04865 0.13616 -0.21492 0.20181 54 1PY 0.26314 0.14357 -0.03700 0.18366 0.35830 55 1PZ -0.17340 -0.22074 -0.04271 0.21780 0.08380 56 20 H 1S -0.08902 0.00519 0.04047 -0.20083 -0.24601 57 21 H 1S 0.06282 0.05429 0.08452 -0.10614 0.22606 58 22 H 1S -0.19109 -0.18534 -0.02849 0.11177 -0.05134 21 22 23 24 25 O O O O O Eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 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1 1 1 C 1S 1.14259 2 1PX 1.01452 3 1PY 0.98376 4 1PZ 1.06896 5 2 C 1S 1.15453 6 1PX 0.97433 7 1PY 0.99526 8 1PZ 1.10747 9 3 C 1S 1.11716 10 1PX 0.99129 11 1PY 0.97064 12 1PZ 0.99502 13 4 C 1S 1.11142 14 1PX 1.01076 15 1PY 1.00791 16 1PZ 1.00656 17 5 H 1S 0.81902 18 6 H 1S 0.80377 19 7 H 1S 0.82087 20 8 H 1S 0.82899 21 9 C 1S 1.08749 22 1PX 0.68603 23 1PY 0.81193 24 1PZ 0.79564 25 10 C 1S 1.09411 26 1PX 0.79075 27 1PY 0.77300 28 1PZ 0.73325 29 11 O 1S 1.85202 30 1PX 1.53134 31 1PY 1.82172 32 1PZ 1.29686 33 12 O 1S 1.85097 34 1PX 1.79975 35 1PY 1.26320 36 1PZ 1.52503 37 13 O 1S 1.85193 38 1PX 1.46168 39 1PY 1.76103 40 1PZ 1.41405 41 14 O 1S 1.85028 42 1PX 1.58479 43 1PY 1.34223 44 1PZ 1.65781 45 15 C 1S 1.10441 46 1PX 1.15277 47 1PY 0.81774 48 1PZ 1.09799 49 16 H 1S 0.84529 50 17 H 1S 0.85390 51 18 H 1S 0.84680 52 19 C 1S 1.10482 53 1PX 0.98925 54 1PY 0.95884 55 1PZ 1.12314 56 20 H 1S 0.84446 57 21 H 1S 0.84809 58 22 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 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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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828990 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.381087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.391115 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501945 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.438938 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 6.488683 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435118 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846797 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 4.176047 0.000000 0.000000 0.000000 20 H 0.000000 0.844461 0.000000 0.000000 21 H 0.000000 0.000000 0.848092 0.000000 22 H 0.000000 0.000000 0.000000 0.850789 Mulliken charges: 1 1 C -0.209826 2 C -0.231587 3 C -0.074105 4 C -0.136662 5 H 0.180979 6 H 0.196232 7 H 0.179128 8 H 0.171010 9 C 0.618913 10 C 0.608885 11 O -0.501945 12 O -0.438938 13 O -0.488683 14 O -0.435118 15 C -0.172904 16 H 0.154709 17 H 0.146099 18 H 0.153203 19 C -0.176047 20 H 0.155539 21 H 0.151908 22 H 0.149211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028846 2 C -0.035355 3 C 0.105022 4 C 0.034348 9 C 0.618913 10 C 0.608885 11 O -0.501945 12 O -0.438938 13 O -0.488683 14 O -0.435118 15 C 0.281107 19 C 0.280611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1029 Y= -0.8644 Z= -2.7492 Tot= 3.0857 N-N= 4.285020527680D+02 E-N=-7.723860750666D+02 KE=-3.962519570760D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185304 -0.988647 2 O -1.182452 -0.981388 3 O -1.124376 -0.964023 4 O -1.121817 -0.963723 5 O -1.116245 -1.002467 6 O -0.990790 -0.934741 7 O -0.974647 -0.918400 8 O -0.906643 -0.890837 9 O -0.871447 -0.849373 10 O -0.797529 -0.739426 11 O -0.756148 -0.685945 12 O -0.696242 -0.636560 13 O -0.667754 -0.587581 14 O -0.656233 -0.578986 15 O -0.629150 -0.534526 16 O -0.619713 -0.507103 17 O -0.607767 -0.502480 18 O -0.597721 -0.507041 19 O -0.585748 -0.529263 20 O -0.552689 -0.501642 21 O -0.536730 -0.483818 22 O -0.533696 -0.473647 23 O -0.524136 -0.452904 24 O -0.511511 -0.458396 25 O -0.504252 -0.466337 26 O -0.483969 -0.403267 27 O -0.480482 -0.400140 28 O -0.423352 -0.303788 29 O -0.418546 -0.291234 30 O -0.417408 -0.285194 31 O -0.408732 -0.262393 32 O -0.385596 -0.348029 33 O -0.378374 -0.379298 34 V -0.052289 -0.304023 35 V -0.002448 -0.280989 36 V 0.030794 -0.212934 37 V 0.036284 -0.216483 38 V 0.043982 -0.201086 39 V 0.050291 -0.199538 40 V 0.104686 -0.182738 41 V 0.108707 -0.182061 42 V 0.122781 -0.122078 43 V 0.124708 -0.124235 44 V 0.139410 -0.174532 45 V 0.143554 -0.186258 46 V 0.162158 -0.102511 47 V 0.162206 -0.103707 48 V 0.173812 -0.249119 49 V 0.183845 -0.234895 50 V 0.189963 -0.252620 51 V 0.190826 -0.242962 52 V 0.191656 -0.233226 53 V 0.192174 -0.248170 54 V 0.194572 -0.226045 55 V 0.198946 -0.236083 56 V 0.205159 -0.265216 57 V 0.206103 -0.253857 58 V 0.208189 -0.270938 Total kinetic energy from orbitals=-3.962519570760D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H10O4|SJP115|22-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.1072061645, 1.6491129915,-0.4381687502|C,0.8918845085,1.0206530502,-0.6829196938|C ,0.9638976141,2.199146583,0.1118364542|C,-0.303140547,2.7470258146,-0. 016057898|H,-1.8242396259,1.7848947186,-1.2563647406|H,0.6462533908,1. 0323151909,-1.7493201468|H,1.7932699352,2.4963972168,0.7345070239|H,-0 .6216081765,3.7718424381,0.0573074914|C,-1.4043861706,0.482723939,0.42 47148195|C,1.6414038104,-0.1843820537,-0.2437962529|O,-1.0904148975,0. 2349752509,1.5653247915|O,-2.2426501802,-0.3509185399,-0.2950410379|O, 2.6169139959,-0.2634321859,0.4634639043|O,1.0599449094,-1.2977129237,- 0.8154674683|C,-2.6340403742,-1.5908025468,0.3516617307|H,-3.480070136 9,-1.9242898316,-0.2578174878|H,-1.7912355589,-2.2871294479,0.29962118 45|H,-2.9241827726,-1.4054268384,1.3918177313|C,1.6362446854,-2.583522 8811,-0.4604780107|H,1.1381325266,-3.2685369005,-1.1539251429|H,2.7211 634659,-2.5644468443,-0.6094996464|H,1.3935327626,-2.8041271997,0.5839 421449||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1507813|RMSD=3.887e-0 09|RMSF=1.479e-006|Dipole=-0.651168,-0.1001913,-1.0196965|PG=C01 [X(C8 H10O4)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 09:51:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1072061645,1.6491129915,-0.4381687502 C,0,0.8918845085,1.0206530502,-0.6829196938 C,0,0.9638976141,2.199146583,0.1118364542 C,0,-0.303140547,2.7470258146,-0.016057898 H,0,-1.8242396259,1.7848947186,-1.2563647406 H,0,0.6462533908,1.0323151909,-1.7493201468 H,0,1.7932699352,2.4963972168,0.7345070239 H,0,-0.6216081765,3.7718424381,0.0573074914 C,0,-1.4043861706,0.482723939,0.4247148195 C,0,1.6414038104,-0.1843820537,-0.2437962529 O,0,-1.0904148975,0.2349752509,1.5653247915 O,0,-2.2426501802,-0.3509185399,-0.2950410379 O,0,2.6169139959,-0.2634321859,0.4634639043 O,0,1.0599449094,-1.2977129237,-0.8154674683 C,0,-2.6340403742,-1.5908025468,0.3516617307 H,0,-3.4800701369,-1.9242898316,-0.2578174878 H,0,-1.7912355589,-2.2871294479,0.2996211845 H,0,-2.9241827726,-1.4054268384,1.3918177313 C,0,1.6362446854,-2.5835228811,-0.4604780107 H,0,1.1381325266,-3.2685369005,-1.1539251429 H,0,2.7211634659,-2.5644468443,-0.6094996464 H,0,1.3935327626,-2.8041271997,0.5839421449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.481 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4233 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4855 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3863 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0789 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0757 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2087 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3841 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.2075 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.38 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.4521 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0946 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0953 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.6522 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.1958 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.6478 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.1381 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 118.7568 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 114.2009 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.2663 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 126.1091 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 130.3126 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.8022 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 125.9632 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 129.8528 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 131.233 calculate D2E/DX2 analytically ! ! A14 A(1,9,12) 107.0319 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 121.641 calculate D2E/DX2 analytically ! ! A16 A(2,10,13) 129.3356 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 108.6262 calculate D2E/DX2 analytically ! ! A18 A(13,10,14) 122.0198 calculate D2E/DX2 analytically ! ! A19 A(9,12,15) 116.4819 calculate D2E/DX2 analytically ! ! A20 A(10,14,19) 116.4604 calculate D2E/DX2 analytically ! ! A21 A(12,15,16) 102.7358 calculate D2E/DX2 analytically ! ! A22 A(12,15,17) 108.3304 calculate D2E/DX2 analytically ! ! A23 A(12,15,18) 110.4687 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 112.0135 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.0505 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 110.8975 calculate D2E/DX2 analytically ! ! A27 A(14,19,20) 102.6218 calculate D2E/DX2 analytically ! ! A28 A(14,19,21) 110.1333 calculate D2E/DX2 analytically ! ! A29 A(14,19,22) 108.8727 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.0523 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 112.1724 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 110.667 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -135.0702 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 38.3984 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 67.4055 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -119.1259 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,11) 1.5198 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,12) 177.9471 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,11) -157.2151 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,12) 19.2122 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 58.5953 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) -127.289 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) -144.9572 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,7) 29.1585 calculate D2E/DX2 analytically ! ! D13 D(3,2,10,13) -24.1561 calculate D2E/DX2 analytically ! ! D14 D(3,2,10,14) 157.4073 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,13) 134.3232 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,14) -44.1135 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) 20.2522 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -152.86 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -153.512 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,8) 33.3758 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,15) 178.2042 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,15) -4.9513 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,19) -177.9853 calculate D2E/DX2 analytically ! ! D24 D(13,10,14,19) 3.4408 calculate D2E/DX2 analytically ! ! D25 D(9,12,15,16) 164.8579 calculate D2E/DX2 analytically ! ! D26 D(9,12,15,17) -76.4762 calculate D2E/DX2 analytically ! ! D27 D(9,12,15,18) 45.1753 calculate D2E/DX2 analytically ! ! D28 D(10,14,19,20) -170.5124 calculate D2E/DX2 analytically ! ! D29 D(10,14,19,21) -51.0479 calculate D2E/DX2 analytically ! ! D30 D(10,14,19,22) 70.458 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107206 1.649113 -0.438169 2 6 0 0.891885 1.020653 -0.682920 3 6 0 0.963898 2.199147 0.111836 4 6 0 -0.303141 2.747026 -0.016058 5 1 0 -1.824240 1.784895 -1.256365 6 1 0 0.646253 1.032315 -1.749320 7 1 0 1.793270 2.496397 0.734507 8 1 0 -0.621608 3.771842 0.057307 9 6 0 -1.404386 0.482724 0.424715 10 6 0 1.641404 -0.184382 -0.243796 11 8 0 -1.090415 0.234975 1.565325 12 8 0 -2.242650 -0.350919 -0.295041 13 8 0 2.616914 -0.263432 0.463464 14 8 0 1.059945 -1.297713 -0.815467 15 6 0 -2.634040 -1.590803 0.351662 16 1 0 -3.480070 -1.924290 -0.257817 17 1 0 -1.791236 -2.287129 0.299621 18 1 0 -2.924183 -1.405427 1.391818 19 6 0 1.636245 -2.583523 -0.460478 20 1 0 1.138133 -3.268537 -1.153925 21 1 0 2.721163 -2.564447 -0.609500 22 1 0 1.393533 -2.804127 0.583942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109793 0.000000 3 C 2.212355 1.423260 0.000000 4 C 1.424820 2.202987 1.386331 0.000000 5 H 1.096366 2.879277 3.133255 2.185818 0.000000 6 H 2.274682 1.094386 2.219526 2.616444 2.629205 7 H 3.241268 2.235937 1.078858 2.240781 4.190010 8 H 2.233222 3.226087 2.233870 1.075664 2.668336 9 C 1.480995 2.605586 2.941559 2.556186 2.167476 10 C 3.309734 1.485503 2.503337 3.525091 4.112667 11 O 2.452357 3.098613 3.192303 3.070988 3.301921 12 O 2.304310 3.443395 4.117078 3.665623 2.379266 13 O 4.282504 2.436965 2.986704 4.221317 5.184332 14 O 3.677320 2.328226 3.618998 4.342461 4.244453 15 C 3.667711 4.508016 5.231289 4.938124 3.825815 16 H 4.293276 5.288420 6.073567 5.654425 4.182932 17 H 4.062787 4.371035 5.268083 5.258973 4.359308 18 H 3.997558 4.975215 5.454216 5.108311 4.289627 19 C 5.044029 3.686955 4.863489 5.689769 5.629517 20 H 5.453176 4.321994 5.614986 6.289595 5.858610 21 H 5.695600 4.025493 5.128365 6.140874 6.324231 22 H 5.208623 4.060238 5.043830 5.835581 5.899145 6 7 8 9 10 6 H 0.000000 7 H 3.102995 0.000000 8 H 3.518009 2.813716 0.000000 9 C 3.038684 3.791551 3.400887 0.000000 10 C 2.176529 2.857747 4.567669 3.188852 0.000000 11 O 3.826047 3.757649 3.873413 1.208697 3.303273 12 O 3.517674 5.045377 4.443994 1.384086 3.887960 13 O 3.234019 2.892838 5.190032 4.090123 1.207512 14 O 2.544062 4.163587 5.412000 3.283433 1.380003 15 C 4.696296 6.037619 5.735372 2.411825 4.540045 16 H 5.290807 6.952359 6.380911 3.250851 5.408971 17 H 4.599807 5.993324 6.175588 2.799534 4.062002 18 H 5.343908 6.157162 5.821244 2.609633 5.001076 19 C 3.964276 5.220942 6.764368 4.408046 2.408911 20 H 4.369642 6.101627 7.357358 4.798798 3.254785 21 H 4.305942 5.317846 7.194951 5.232113 2.639001 22 H 4.552014 5.317708 6.897935 4.319386 2.758560 11 12 13 14 15 11 O 0.000000 12 O 2.265365 0.000000 13 O 3.899589 4.919182 0.000000 14 O 3.555468 3.474823 2.264852 0.000000 15 C 2.681272 1.452144 5.417281 3.885051 0.000000 16 H 3.700909 2.002022 6.360182 4.616851 1.094735 17 H 2.907605 2.075165 4.853244 3.217390 1.094486 18 H 2.466522 2.102847 5.733214 4.555983 1.095660 19 C 4.413896 4.478584 2.682946 1.453082 4.458744 20 H 4.963400 4.547513 3.719327 2.001203 4.394414 21 H 5.205262 5.444083 2.541021 2.099210 5.527207 22 H 4.045893 4.473552 2.822465 2.083006 4.212773 16 17 18 19 20 16 H 0.000000 17 H 1.815090 0.000000 18 H 1.816460 1.803846 0.000000 19 C 5.162590 3.523240 5.061265 0.000000 20 H 4.892628 3.414258 5.143383 1.094636 0.000000 21 H 6.244100 4.611415 6.100699 1.095272 1.816075 22 H 5.023413 3.238962 4.609956 1.094709 1.816890 21 22 21 H 0.000000 22 H 1.801209 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 -1.573100 1.046634 -0.611422 2 6 0 0.524985 1.268575 -0.608298 3 6 0 0.030284 2.369669 0.145714 4 6 0 -1.325690 2.369248 -0.142817 5 1 0 -2.184109 0.894605 -1.508960 6 1 0 0.421461 1.193028 -1.695154 7 1 0 0.594751 2.965747 0.845715 8 1 0 -2.030610 3.181739 -0.143135 9 6 0 -1.482147 -0.150916 0.255152 10 6 0 1.633901 0.456818 -0.044317 11 8 0 -1.231465 -0.265527 1.432000 12 8 0 -1.830663 -1.241512 -0.522558 13 8 0 2.470747 0.764977 0.769816 14 8 0 1.612794 -0.789710 -0.636037 15 6 0 -1.771060 -2.541641 0.121518 16 1 0 -2.337869 -3.177733 -0.565912 17 1 0 -0.721456 -2.844319 0.189466 18 1 0 -2.230438 -2.498344 1.115282 19 6 0 2.605857 -1.743605 -0.171973 20 1 0 2.505052 -2.562746 -0.891052 21 1 0 3.603591 -1.292622 -0.199584 22 1 0 2.350146 -2.053875 0.846228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989585 0.8902935 0.5732330 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.972727560500 1.977851201224 -1.155420417464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.992078475962 2.397259953593 -1.149517036418 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.057227579427 4.478024645860 0.275359050977 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 -2.505190817120 4.477230791493 -0.269885862941 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 -4.127367212051 1.690559281033 -2.851520674766 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 0.796445521971 2.254496291228 -3.203377135191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.123915653964 5.604449942752 1.598170475475 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.837296945944 6.012615109915 -0.270485986779 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 -2.800852044003 -0.285189158243 0.482167160415 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 3.087624551453 0.863260207673 -0.083747279939 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 -2.327131435477 -0.501773455686 2.706087529084 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 -3.459451543050 -2.346116824056 -0.987490734844 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 4.669034243234 1.445596462026 1.454741413343 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 3.047738845622 -1.492334923153 -1.201935725518 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 -3.346817787923 -4.803006123089 0.229635218011 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 -4.417931642919 -6.005045139127 -1.069419169541 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 -1.363353773536 -5.374984269011 0.358039649619 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 -4.214917508812 -4.721185562039 2.107577985054 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 4.924356173828 -3.294935593630 -0.324981036751 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 4.733861945483 -4.842887679310 -1.683844253829 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 6.809799722305 -2.442702498085 -0.377159291038 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 4.441131930155 -3.881261099693 1.599139769132 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 428.5020527680 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_TS_PM6.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) = -0.150781283841 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9962 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=2.23D-01 Max=3.54D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.72D-02 Max=3.55D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.18D-02 Max=1.69D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.71D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.01D-04 Max=9.49D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=2.16D-05 Max=2.59D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.59D-06 Max=6.79D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=1.17D-06 Max=1.69D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.82D-07 Max=2.00D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.37D-08 Max=1.17D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.44D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.29 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 -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11624 Alpha occ. eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 Alpha occ. eigenvalues -- -0.75615 -0.69624 -0.66775 -0.65623 -0.62915 Alpha occ. eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 Alpha occ. eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 Alpha occ. eigenvalues -- -0.48397 -0.48048 -0.42335 -0.41855 -0.41741 Alpha occ. eigenvalues -- -0.40873 -0.38560 -0.37837 Alpha virt. eigenvalues -- -0.05229 -0.00245 0.03079 0.03628 0.04398 Alpha virt. eigenvalues -- 0.05029 0.10469 0.10871 0.12278 0.12471 Alpha virt. eigenvalues -- 0.13941 0.14355 0.16216 0.16221 0.17381 Alpha virt. eigenvalues -- 0.18385 0.18996 0.19083 0.19166 0.19217 Alpha virt. eigenvalues -- 0.19457 0.19895 0.20516 0.20610 0.20819 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11624 1 1 C 1S 0.09547 0.11889 -0.14852 -0.16324 0.30434 2 1PX 0.02226 0.01677 -0.04511 -0.05495 0.05321 3 1PY -0.02142 -0.04133 -0.07833 -0.08474 0.03933 4 1PZ 0.04675 0.06372 -0.03459 -0.03560 0.02064 5 2 C 1S 0.14371 0.00441 -0.15431 -0.20728 0.27542 6 1PX 0.04070 -0.06717 0.05750 0.04602 -0.07497 7 1PY -0.02076 0.02017 -0.08440 -0.01417 0.05768 8 1PZ 0.05324 -0.01298 -0.04577 -0.01523 0.03279 9 3 C 1S 0.09307 0.04229 -0.23315 -0.21486 0.31146 10 1PX 0.00234 -0.03346 0.04627 0.06059 -0.07202 11 1PY -0.04213 -0.01268 0.05302 0.05597 -0.07815 12 1PZ -0.01435 -0.01010 0.04268 0.04814 -0.07034 13 4 C 1S 0.06762 0.06859 -0.21907 -0.22740 0.30975 14 1PX 0.02410 0.01278 -0.06798 -0.06501 0.09126 15 1PY -0.03368 -0.03635 0.05435 0.06150 -0.08566 16 1PZ 0.00192 0.00216 0.00701 0.01061 -0.02246 17 5 H 1S 0.02417 0.03114 -0.03614 -0.03906 0.11419 18 6 H 1S 0.04419 0.00934 -0.04834 -0.09012 0.11467 19 7 H 1S 0.03159 0.00460 -0.07006 -0.05517 0.08523 20 8 H 1S 0.01465 0.01665 -0.06183 -0.06409 0.08732 21 9 C 1S 0.27697 0.42001 0.02471 0.03918 0.08408 22 1PX 0.03119 0.03753 -0.04008 -0.05861 -0.06566 23 1PY -0.02923 -0.06088 -0.14602 -0.18352 -0.03123 24 1PZ 0.13257 0.20814 -0.06469 -0.08884 -0.31267 25 10 C 1S 0.42707 -0.25866 0.03925 -0.08101 0.05179 26 1PX 0.16094 -0.14000 -0.02235 0.12396 -0.08653 27 1PY 0.01852 -0.00643 -0.23944 0.15239 0.02402 28 1PZ 0.14199 -0.10650 -0.13324 0.16409 -0.05275 29 11 O 1S 0.34304 0.53250 -0.05962 -0.08197 -0.38496 30 1PX -0.03627 -0.06005 -0.00612 -0.01008 0.01979 31 1PY 0.01368 0.01613 -0.04371 -0.05444 -0.02135 32 1PZ -0.17854 -0.27328 0.00879 0.01140 0.08143 33 12 O 1S 0.12064 0.20282 0.36368 0.48330 0.47242 34 1PX 0.02463 0.03779 0.02358 0.02934 0.03340 35 1PY 0.03093 0.04537 -0.02212 -0.02699 0.04397 36 1PZ 0.07384 0.11909 0.08981 0.11835 0.07764 37 13 O 1S 0.53425 -0.37547 -0.20289 0.27085 -0.08816 38 1PX -0.19143 0.12386 0.05832 -0.04802 0.00009 39 1PY -0.08074 0.05701 -0.04097 0.01009 0.01610 40 1PZ -0.19018 0.12841 0.02631 -0.03609 0.00954 41 14 O 1S 0.20605 -0.12865 0.60370 -0.47310 0.01648 42 1PX 0.05649 -0.04625 0.09784 -0.04909 -0.02271 43 1PY 0.08405 -0.04530 0.02701 -0.05327 0.03037 44 1PZ 0.08907 -0.05712 0.10050 -0.07074 -0.00325 45 15 C 1S 0.04767 0.07988 0.13994 0.18143 0.11748 46 1PX 0.00419 0.00582 0.00032 -0.00169 -0.00066 47 1PY 0.03743 0.06209 0.08365 0.11118 0.08988 48 1PZ 0.00249 0.00257 -0.02918 -0.03894 -0.03819 49 16 H 1S 0.01092 0.01899 0.04842 0.06290 0.04043 50 17 H 1S 0.02082 0.03314 0.05343 0.06494 0.04128 51 18 H 1S 0.02606 0.04282 0.05291 0.06862 0.03798 52 19 C 1S 0.07991 -0.05742 0.21421 -0.13607 -0.02166 53 1PX -0.02594 0.01688 -0.09146 0.06662 0.00153 54 1PY 0.05711 -0.03857 0.10341 -0.07434 -0.00329 55 1PZ 0.00198 -0.00049 -0.03539 0.02630 0.00096 56 20 H 1S 0.01871 -0.01399 0.07473 -0.04630 -0.00822 57 21 H 1S 0.04103 -0.02934 0.07857 -0.04792 -0.00967 58 22 H 1S 0.03548 -0.02437 0.07831 -0.04808 -0.00840 6 7 8 9 10 O O O O O Eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 1 1 C 1S 0.29896 -0.12483 -0.29315 0.26388 -0.10391 2 1PX -0.05347 0.03604 0.06073 -0.01969 0.05591 3 1PY -0.05032 0.18929 -0.08609 -0.14844 -0.25147 4 1PZ 0.04265 -0.00548 -0.02622 -0.00080 0.06656 5 2 C 1S -0.32802 -0.07104 0.31521 0.20199 0.02030 6 1PX -0.12776 -0.09051 0.06275 0.06513 -0.10286 7 1PY 0.04262 0.14016 0.07014 -0.12420 0.17739 8 1PZ -0.03398 0.02468 0.05225 -0.04151 0.07733 9 3 C 1S -0.11451 0.22378 0.20317 -0.25678 0.28403 10 1PX -0.10358 -0.08455 0.16095 0.11827 0.13542 11 1PY 0.05400 0.02955 -0.06346 -0.11357 -0.00327 12 1PZ 0.02409 -0.01309 -0.02397 -0.03605 0.03996 13 4 C 1S 0.12966 0.22024 -0.23356 -0.23274 -0.26916 14 1PX -0.06809 0.08361 0.12890 -0.11052 0.20488 15 1PY -0.06589 0.04141 0.07222 -0.14302 0.01263 16 1PZ -0.02104 0.01605 0.04300 -0.06139 0.08617 17 5 H 1S 0.13370 -0.07693 -0.13004 0.13363 -0.07868 18 6 H 1S -0.12216 -0.04614 0.10667 0.11709 -0.03356 19 7 H 1S -0.05568 0.08322 0.10885 -0.12978 0.18355 20 8 H 1S 0.05679 0.08822 -0.12247 -0.12604 -0.19608 21 9 C 1S 0.22000 -0.24806 -0.02107 0.15918 0.23483 22 1PX -0.05323 0.03831 0.00811 0.01133 -0.00367 23 1PY 0.08091 -0.02437 -0.13281 0.16935 0.01281 24 1PZ -0.14524 0.16472 0.00366 -0.08117 -0.08759 25 10 C 1S -0.27788 -0.19405 0.05214 0.12987 -0.22371 26 1PX 0.17849 0.08729 -0.10448 -0.09914 0.03894 27 1PY -0.02887 0.03060 0.16056 0.09695 0.02853 28 1PZ 0.14790 0.09551 -0.01733 -0.04474 0.07509 29 11 O 1S -0.10549 0.10711 0.03746 -0.13086 -0.20360 30 1PX -0.01742 0.01144 0.00739 -0.00368 -0.02299 31 1PY 0.03199 -0.01943 -0.03302 0.04584 0.00183 32 1PZ -0.04377 0.05888 0.00030 -0.05497 -0.13158 33 12 O 1S -0.00611 -0.02265 0.13829 -0.25179 -0.21678 34 1PX 0.01411 -0.03030 0.01929 0.00930 0.05484 35 1PY 0.23688 -0.32896 0.13390 -0.03934 0.15593 36 1PZ -0.01716 0.01915 -0.00681 0.02409 0.09660 37 13 O 1S 0.17571 0.08253 -0.10195 -0.10160 0.16640 38 1PX 0.05417 0.03576 -0.03190 -0.04464 0.06482 39 1PY -0.02255 0.00319 0.04676 0.01685 0.05583 40 1PZ 0.03822 0.03428 -0.00633 -0.03285 0.09434 41 14 O 1S -0.00735 -0.02447 -0.17716 -0.19752 0.22808 42 1PX 0.14501 0.12418 0.07954 0.02167 0.00213 43 1PY -0.26065 -0.23426 -0.14372 -0.01315 -0.19022 44 1PZ 0.01230 0.00740 0.00493 0.01599 -0.07058 45 15 C 1S -0.26072 0.40167 -0.30103 0.33976 0.15861 46 1PX 0.00628 -0.00886 0.00666 0.00637 0.02326 47 1PY -0.01718 0.00707 0.05741 -0.11847 -0.11326 48 1PZ 0.02586 -0.03253 -0.00842 0.04976 0.10390 49 16 H 1S -0.11988 0.18885 -0.15333 0.17512 0.06948 50 17 H 1S -0.10731 0.17331 -0.13907 0.17899 0.10798 51 18 H 1S -0.10548 0.16530 -0.13874 0.17262 0.11702 52 19 C 1S 0.33074 0.32537 0.38761 0.25899 -0.16357 53 1PX -0.02634 -0.01928 0.04219 0.06624 -0.12883 54 1PY 0.00628 -0.00653 -0.06445 -0.07120 0.06721 55 1PZ -0.02261 -0.01893 0.00744 0.03038 -0.08032 56 20 H 1S 0.15223 0.15468 0.19659 0.13477 -0.07013 57 21 H 1S 0.13634 0.13439 0.17927 0.13315 -0.12490 58 22 H 1S 0.13722 0.13913 0.18196 0.13637 -0.11180 11 12 13 14 15 O O O O O Eigenvalues -- -0.75615 -0.69624 -0.66775 -0.65623 -0.62915 1 1 C 1S -0.16007 0.19770 0.08707 -0.12792 -0.02912 2 1PX -0.03275 -0.04892 -0.23114 0.15200 -0.07934 3 1PY -0.06384 -0.14169 0.00685 0.01271 -0.17058 4 1PZ 0.12158 0.03838 -0.09570 0.35873 0.05720 5 2 C 1S -0.25339 -0.18543 -0.03100 0.00971 0.03095 6 1PX 0.10457 -0.03529 0.26823 0.05302 0.11789 7 1PY -0.06415 0.06371 -0.05348 -0.13516 -0.05993 8 1PZ 0.15137 0.24116 0.20130 0.11341 -0.21160 9 3 C 1S 0.15976 0.19773 0.02611 -0.13981 0.06189 10 1PX -0.09699 0.13531 0.17706 -0.11922 0.02880 11 1PY 0.18206 0.02158 0.10552 -0.09698 0.21121 12 1PZ 0.16096 0.16362 0.15947 0.01796 0.10959 13 4 C 1S 0.17014 -0.21979 0.07272 0.10372 0.02038 14 1PX 0.03770 0.11363 -0.23642 -0.05109 -0.04290 15 1PY 0.18800 -0.17480 0.12133 -0.02332 0.19665 16 1PZ 0.13381 0.05784 0.00484 0.10182 0.09259 17 5 H 1S -0.11744 0.10476 0.17302 -0.30479 0.00392 18 6 H 1S -0.21392 -0.23001 -0.14738 -0.07533 0.14734 19 7 H 1S 0.16166 0.20758 0.17244 -0.13535 0.16269 20 8 H 1S 0.14995 -0.23351 0.19266 0.06186 0.12612 21 9 C 1S 0.18371 -0.05273 -0.03917 0.15008 0.06996 22 1PX -0.03763 0.01463 -0.12365 0.12953 -0.10648 23 1PY -0.07709 0.31039 -0.01870 0.21036 0.19133 24 1PZ -0.03426 -0.01276 -0.01230 0.10601 0.02561 25 10 C 1S 0.22119 0.05830 0.11047 0.04645 -0.06613 26 1PX 0.00589 0.02331 -0.13340 -0.12827 0.07254 27 1PY -0.12275 -0.10566 0.33115 0.14182 0.04409 28 1PZ -0.01638 0.08010 0.04048 0.05359 -0.29007 29 11 O 1S -0.19402 0.11905 0.09255 -0.29427 -0.03124 30 1PX -0.04549 0.03980 -0.06805 0.02629 -0.11184 31 1PY -0.03536 0.19772 -0.02761 0.20799 0.16429 32 1PZ -0.13901 0.10778 0.09922 -0.29572 -0.02869 33 12 O 1S -0.16304 0.17344 -0.00221 0.05018 0.05982 34 1PX 0.05122 -0.11178 -0.08080 0.02471 -0.17962 35 1PY 0.18030 -0.24115 0.07580 -0.27891 -0.06594 36 1PZ 0.13801 -0.24832 -0.00420 -0.03161 -0.11900 37 13 O 1S -0.23612 -0.14078 -0.13570 -0.01463 0.22205 38 1PX -0.10115 -0.08758 -0.21727 -0.11197 0.31675 39 1PY -0.11050 -0.09328 0.21228 0.09756 0.13935 40 1PZ -0.11138 -0.03682 -0.07709 0.02749 -0.00614 41 14 O 1S -0.20421 -0.06639 0.13076 0.06742 0.04717 42 1PX -0.00012 0.02387 -0.00642 -0.07039 0.01271 43 1PY 0.25818 0.08955 -0.31246 -0.17485 0.21900 44 1PZ 0.14098 0.12882 -0.14434 -0.05431 -0.30157 45 15 C 1S 0.07889 -0.02444 0.01838 -0.05412 0.01044 46 1PX 0.02475 -0.06428 -0.03632 0.00043 -0.13936 47 1PY -0.07569 0.03316 -0.04234 0.12762 -0.03927 48 1PZ 0.11836 -0.20784 0.04196 -0.18787 -0.11564 49 16 H 1S 0.01359 0.07568 0.02060 -0.00173 0.11473 50 17 H 1S 0.06728 -0.06279 -0.00131 -0.05694 -0.07995 51 18 H 1S 0.09058 -0.10999 0.04330 -0.13707 -0.02646 52 19 C 1S 0.09344 -0.00190 -0.02749 -0.00333 0.04944 53 1PX 0.13321 0.02886 -0.18209 -0.10787 0.23913 54 1PY -0.03602 0.03176 -0.03469 -0.05635 -0.06452 55 1PZ 0.11452 0.07018 -0.17548 -0.07231 -0.11155 56 20 H 1S 0.01095 -0.04586 0.08423 0.06135 0.09170 57 21 H 1S 0.10329 0.02044 -0.12647 -0.07816 0.15389 58 22 H 1S 0.09420 0.02789 -0.08363 -0.01839 -0.06414 16 17 18 19 20 O O O O O Eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 1 1 C 1S -0.00265 -0.01338 0.14327 -0.02468 -0.05067 2 1PX -0.02186 0.08367 -0.09579 -0.09538 -0.02759 3 1PY 0.09822 -0.09465 0.15376 -0.13887 0.10658 4 1PZ 0.04116 0.00479 -0.17919 -0.15550 0.16093 5 2 C 1S 0.00715 -0.03554 -0.05616 0.12152 0.10499 6 1PX -0.01705 0.00452 0.04638 -0.00282 0.04101 7 1PY 0.16408 -0.01316 0.03068 0.06809 0.11342 8 1PZ -0.03997 -0.07150 0.07631 -0.26789 0.30510 9 3 C 1S -0.01143 -0.01403 0.07141 0.01687 -0.04274 10 1PX 0.02019 -0.07720 0.20490 0.15729 0.26755 11 1PY -0.07958 0.05281 0.06134 0.16235 -0.23378 12 1PZ -0.11330 -0.00645 0.10624 -0.01150 -0.02230 13 4 C 1S -0.02937 0.02382 -0.06771 -0.00328 0.04092 14 1PX 0.02385 0.05264 -0.09795 -0.16515 -0.33419 15 1PY -0.11678 0.07353 -0.12067 0.30672 -0.01851 16 1PZ -0.04996 0.02355 -0.10175 -0.03849 -0.03028 17 5 H 1S -0.02788 -0.02929 0.18279 0.12452 -0.11821 18 6 H 1S 0.01674 0.02916 -0.07185 0.24205 -0.16801 19 7 H 1S -0.07696 -0.01763 0.17815 0.12169 -0.02678 20 8 H 1S -0.08511 0.02673 -0.05394 0.23192 0.17143 21 9 C 1S 0.02492 0.00608 -0.00926 0.06999 0.00159 22 1PX -0.18848 0.26800 0.15549 0.04793 -0.00855 23 1PY -0.00941 0.02077 -0.12807 0.05457 0.00050 24 1PZ 0.13518 -0.14935 0.13118 0.07213 -0.01836 25 10 C 1S 0.03786 0.04416 -0.02192 -0.04416 -0.06668 26 1PX 0.26797 0.18902 0.00927 0.04347 -0.12915 27 1PY 0.07553 0.11049 0.00004 -0.07244 -0.00205 28 1PZ -0.04830 -0.07773 -0.09130 0.10114 -0.03410 29 11 O 1S -0.13690 0.10990 -0.19290 -0.12408 0.01796 30 1PX -0.22814 0.29524 0.06808 -0.01319 0.01104 31 1PY 0.00273 0.01487 -0.12182 0.07262 0.03076 32 1PZ -0.10551 0.05564 -0.25587 -0.20098 0.02944 33 12 O 1S -0.04316 0.04784 -0.13279 -0.00981 0.05048 34 1PX -0.22726 0.35935 0.25811 0.03332 0.02939 35 1PY -0.07764 0.06170 -0.30668 -0.13987 0.11721 36 1PZ 0.18264 -0.22811 0.24807 -0.06583 -0.08741 37 13 O 1S -0.24399 -0.15834 0.07452 -0.06108 0.14334 38 1PX -0.04336 -0.02131 0.11043 -0.03905 0.16048 39 1PY -0.05595 0.01563 0.06261 -0.13797 0.06483 40 1PZ -0.33401 -0.28098 0.01723 0.01461 0.24652 41 14 O 1S -0.07928 -0.03565 0.03411 -0.10281 -0.02777 42 1PX 0.41266 0.28192 -0.02395 0.11490 0.19856 43 1PY -0.03590 -0.03604 0.12475 -0.15583 0.05722 44 1PZ -0.05474 -0.15301 -0.12257 0.31998 0.08370 45 15 C 1S -0.02476 0.03009 -0.06372 -0.01289 0.01421 46 1PX -0.19362 0.30255 0.22342 0.02819 0.05442 47 1PY 0.12662 -0.15000 0.30858 0.01475 -0.12088 48 1PZ 0.05270 -0.10474 -0.02896 -0.17539 0.00302 49 16 H 1S -0.01886 0.01507 -0.22266 0.05275 0.03692 50 17 H 1S -0.16011 0.22714 0.04586 0.00196 0.06440 51 18 H 1S 0.07328 -0.13390 -0.10747 -0.12238 -0.00901 52 19 C 1S -0.05527 -0.03202 0.01943 -0.03832 -0.00063 53 1PX 0.03483 0.04865 0.13616 -0.21492 0.20181 54 1PY 0.26314 0.14357 -0.03700 0.18366 0.35830 55 1PZ -0.17340 -0.22074 -0.04271 0.21780 0.08380 56 20 H 1S -0.08902 0.00519 0.04047 -0.20083 -0.24601 57 21 H 1S 0.06282 0.05429 0.08452 -0.10614 0.22606 58 22 H 1S -0.19109 -0.18534 -0.02849 0.11177 -0.05134 21 22 23 24 25 O O O O O Eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 1 1 C 1S 0.03755 0.05025 0.02293 -0.02353 -0.03535 2 1PX 0.01993 0.09305 0.04769 0.04939 -0.09445 3 1PY -0.02575 -0.15245 0.12151 0.03075 -0.35333 4 1PZ 0.27473 0.00336 -0.00414 0.18108 -0.17658 5 2 C 1S 0.01356 0.02495 -0.05085 0.04155 0.01101 6 1PX 0.09088 -0.01837 0.06961 -0.12811 -0.04440 7 1PY -0.08020 -0.20516 -0.00273 0.26243 0.19604 8 1PZ -0.11502 -0.06153 0.06258 -0.01462 0.26507 9 3 C 1S -0.00989 -0.01981 -0.00097 0.00466 0.00919 10 1PX -0.00401 -0.06478 0.03399 0.36393 -0.11873 11 1PY 0.07675 0.09891 0.00655 -0.09239 -0.21529 12 1PZ 0.13806 0.14645 0.03757 -0.05287 -0.31854 13 4 C 1S 0.00928 0.00112 0.01196 -0.01562 -0.00799 14 1PX -0.03005 0.01486 -0.01421 -0.34841 0.10409 15 1PY -0.11007 0.09142 -0.11847 0.03103 0.37688 16 1PZ 0.11641 0.08103 -0.04697 -0.08733 0.01970 17 5 H 1S -0.14998 0.00153 -0.01554 -0.14760 0.16010 18 6 H 1S 0.07653 0.07234 -0.07779 0.03118 -0.19465 19 7 H 1S 0.08807 0.07466 0.03310 0.07965 -0.29090 20 8 H 1S -0.04117 0.04572 -0.05311 0.18349 0.16225 21 9 C 1S -0.02436 -0.00527 0.00193 0.01268 0.03262 22 1PX -0.14601 0.23396 0.23520 0.09149 0.01173 23 1PY 0.16792 0.06528 -0.10365 0.09457 0.11798 24 1PZ -0.08195 -0.14133 -0.02690 -0.06216 -0.06189 25 10 C 1S -0.00723 0.00553 -0.00415 -0.04236 -0.01101 26 1PX 0.06400 -0.13855 0.12679 0.18943 0.05319 27 1PY 0.09237 -0.01618 0.14711 -0.17407 0.06506 28 1PZ -0.14488 0.09340 -0.21963 0.04151 -0.05135 29 11 O 1S 0.12821 0.08905 -0.02938 0.03541 0.04364 30 1PX -0.13522 0.39709 0.34822 0.17843 0.04956 31 1PY 0.12646 -0.01900 -0.11913 0.10866 0.10243 32 1PZ 0.31390 0.10114 -0.15014 0.05323 0.07914 33 12 O 1S -0.01192 -0.04975 0.01738 0.04353 -0.05789 34 1PX 0.06374 -0.03262 -0.02603 -0.00296 0.00921 35 1PY -0.08176 -0.11691 0.07883 0.02155 -0.15875 36 1PZ 0.14893 0.16676 -0.05434 -0.01426 0.09555 37 13 O 1S 0.03045 0.03151 0.01989 -0.07702 -0.01242 38 1PX 0.18087 -0.10302 0.26438 0.02757 0.06720 39 1PY 0.13225 -0.04446 0.24742 -0.27108 0.10713 40 1PZ -0.13837 0.21138 -0.29298 -0.15205 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1 1 1 C 1S 1.14259 2 1PX 1.01452 3 1PY 0.98376 4 1PZ 1.06896 5 2 C 1S 1.15453 6 1PX 0.97433 7 1PY 0.99526 8 1PZ 1.10747 9 3 C 1S 1.11716 10 1PX 0.99129 11 1PY 0.97064 12 1PZ 0.99502 13 4 C 1S 1.11142 14 1PX 1.01076 15 1PY 1.00791 16 1PZ 1.00656 17 5 H 1S 0.81902 18 6 H 1S 0.80377 19 7 H 1S 0.82087 20 8 H 1S 0.82899 21 9 C 1S 1.08749 22 1PX 0.68603 23 1PY 0.81193 24 1PZ 0.79564 25 10 C 1S 1.09411 26 1PX 0.79075 27 1PY 0.77300 28 1PZ 0.73325 29 11 O 1S 1.85202 30 1PX 1.53134 31 1PY 1.82172 32 1PZ 1.29686 33 12 O 1S 1.85097 34 1PX 1.79975 35 1PY 1.26320 36 1PZ 1.52503 37 13 O 1S 1.85193 38 1PX 1.46168 39 1PY 1.76103 40 1PZ 1.41405 41 14 O 1S 1.85028 42 1PX 1.58479 43 1PY 1.34223 44 1PZ 1.65781 45 15 C 1S 1.10441 46 1PX 1.15277 47 1PY 0.81774 48 1PZ 1.09799 49 16 H 1S 0.84529 50 17 H 1S 0.85390 51 18 H 1S 0.84680 52 19 C 1S 1.10482 53 1PX 0.98925 54 1PY 0.95884 55 1PZ 1.12314 56 20 H 1S 0.84446 57 21 H 1S 0.84809 58 22 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 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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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828990 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.381087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.391115 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501945 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.438938 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 6.488683 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435118 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846797 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 4.176047 0.000000 0.000000 0.000000 20 H 0.000000 0.844461 0.000000 0.000000 21 H 0.000000 0.000000 0.848092 0.000000 22 H 0.000000 0.000000 0.000000 0.850789 Mulliken charges: 1 1 C -0.209826 2 C -0.231586 3 C -0.074105 4 C -0.136662 5 H 0.180979 6 H 0.196232 7 H 0.179128 8 H 0.171010 9 C 0.618913 10 C 0.608885 11 O -0.501945 12 O -0.438938 13 O -0.488683 14 O -0.435118 15 C -0.172904 16 H 0.154709 17 H 0.146099 18 H 0.153203 19 C -0.176047 20 H 0.155539 21 H 0.151908 22 H 0.149211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028846 2 C -0.035355 3 C 0.105022 4 C 0.034348 9 C 0.618913 10 C 0.608885 11 O -0.501945 12 O -0.438938 13 O -0.488683 14 O -0.435118 15 C 0.281107 19 C 0.280611 APT charges: 1 1 C -0.325619 2 C -0.368277 3 C -0.176373 4 C -0.246772 5 H 0.207750 6 H 0.161636 7 H 0.203997 8 H 0.213442 9 C 1.380048 10 C 1.452084 11 O -0.742048 12 O -0.806709 13 O -0.799343 14 O -0.809674 15 C -0.114064 16 H 0.156723 17 H 0.125731 18 H 0.150519 19 C -0.095371 20 H 0.147118 21 H 0.151291 22 H 0.133940 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117870 2 C -0.206641 3 C 0.027624 4 C -0.033330 9 C 1.380048 10 C 1.452084 11 O -0.742048 12 O -0.806709 13 O -0.799343 14 O -0.809674 15 C 0.318910 19 C 0.336978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1028 Y= -0.8644 Z= -2.7492 Tot= 3.0857 N-N= 4.285020527680D+02 E-N=-7.723860750679D+02 KE=-3.962519570760D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185304 -0.988647 2 O -1.182452 -0.981388 3 O -1.124376 -0.964023 4 O -1.121817 -0.963723 5 O -1.116245 -1.002467 6 O -0.990790 -0.934741 7 O -0.974647 -0.918400 8 O -0.906643 -0.890837 9 O -0.871447 -0.849373 10 O -0.797529 -0.739426 11 O -0.756148 -0.685945 12 O -0.696242 -0.636560 13 O -0.667754 -0.587581 14 O -0.656233 -0.578986 15 O -0.629150 -0.534526 16 O -0.619713 -0.507103 17 O -0.607767 -0.502480 18 O -0.597721 -0.507041 19 O -0.585748 -0.529263 20 O -0.552689 -0.501642 21 O -0.536730 -0.483818 22 O -0.533696 -0.473647 23 O -0.524136 -0.452904 24 O -0.511511 -0.458396 25 O -0.504252 -0.466337 26 O -0.483969 -0.403267 27 O -0.480482 -0.400140 28 O -0.423352 -0.303788 29 O -0.418546 -0.291234 30 O -0.417408 -0.285194 31 O -0.408732 -0.262393 32 O -0.385596 -0.348029 33 O -0.378374 -0.379298 34 V -0.052289 -0.304023 35 V -0.002448 -0.280989 36 V 0.030794 -0.212934 37 V 0.036284 -0.216483 38 V 0.043982 -0.201086 39 V 0.050291 -0.199538 40 V 0.104686 -0.182738 41 V 0.108707 -0.182061 42 V 0.122781 -0.122078 43 V 0.124708 -0.124235 44 V 0.139410 -0.174532 45 V 0.143554 -0.186258 46 V 0.162158 -0.102511 47 V 0.162206 -0.103707 48 V 0.173812 -0.249119 49 V 0.183845 -0.234895 50 V 0.189963 -0.252620 51 V 0.190826 -0.242962 52 V 0.191656 -0.233226 53 V 0.192174 -0.248170 54 V 0.194572 -0.226045 55 V 0.198946 -0.236083 56 V 0.205159 -0.265216 57 V 0.206103 -0.253857 58 V 0.208189 -0.270938 Total kinetic energy from orbitals=-3.962519570760D+01 Exact polarizability: 101.178 0.899 97.885 13.709 12.575 62.799 Approx polarizability: 71.340 1.607 69.930 17.875 14.865 55.804 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 --- -687.6780 -1.1386 -0.8452 -0.5183 0.0807 0.8538 Low frequencies --- 1.0831 31.0914 39.2749 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 65.0833510 33.7673200 47.0792113 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 -- -687.6780 31.0914 39.2749 Red. masses -- 3.0747 5.8994 5.2548 Frc consts -- 0.8567 0.0034 0.0048 IR Inten -- 25.1078 0.9738 1.8918 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.06 -0.06 -0.01 0.02 0.04 -0.04 0.05 0.02 2 6 -0.18 -0.09 -0.04 -0.02 0.04 -0.01 -0.04 -0.03 -0.01 3 6 -0.06 0.11 0.00 0.00 0.01 0.04 0.01 0.02 -0.04 4 6 0.04 0.06 0.10 -0.01 0.01 0.09 0.01 0.06 -0.02 5 1 0.54 -0.04 -0.23 -0.04 0.05 0.06 -0.06 0.04 0.03 6 1 0.33 0.33 -0.12 -0.04 0.07 -0.01 -0.04 -0.05 -0.01 7 1 0.10 0.19 -0.21 0.01 0.00 0.04 0.04 0.02 -0.06 8 1 -0.15 -0.12 0.32 -0.02 0.00 0.14 0.04 0.08 -0.03 9 6 -0.02 -0.01 0.03 0.03 -0.02 -0.01 -0.03 0.07 0.04 10 6 -0.08 -0.03 0.01 0.01 0.04 -0.05 -0.08 -0.07 0.00 11 8 -0.01 -0.01 0.02 0.05 -0.06 -0.02 -0.17 0.12 0.07 12 8 -0.01 0.00 0.01 0.05 0.01 -0.06 0.21 0.02 0.01 13 8 -0.04 0.01 -0.03 0.17 0.12 -0.25 -0.12 -0.14 0.08 14 8 -0.01 -0.01 0.00 -0.19 -0.06 0.18 -0.06 -0.04 -0.07 15 6 0.00 0.00 0.00 0.16 -0.02 -0.14 0.38 0.02 0.01 16 1 0.00 0.00 0.00 0.17 -0.02 -0.16 0.48 -0.06 -0.01 17 1 0.00 0.00 0.00 0.19 0.04 -0.21 0.42 0.18 0.02 18 1 0.00 -0.01 0.00 0.20 -0.11 -0.12 0.35 -0.05 0.00 19 6 0.00 0.00 0.00 -0.23 -0.08 0.22 -0.09 -0.07 -0.09 20 1 0.01 0.00 0.00 -0.26 -0.11 0.26 -0.13 -0.06 -0.09 21 1 0.00 0.01 0.00 -0.21 -0.13 0.23 -0.08 -0.10 -0.10 22 1 0.00 0.00 0.00 -0.27 -0.03 0.23 -0.08 -0.07 -0.08 4 5 6 A A A Frequencies -- 43.3820 54.8200 73.5139 Red. masses -- 1.0342 1.0477 6.3148 Frc consts -- 0.0011 0.0019 0.0201 IR Inten -- 0.0089 0.0371 1.1497 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 0.02 -0.02 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.09 -0.03 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.06 -0.03 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.01 -0.04 5 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 6 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.05 0.10 -0.03 7 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.08 0.08 -0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.08 -0.04 -0.05 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.15 -0.02 -0.04 10 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.04 0.03 11 8 0.02 0.00 0.00 -0.02 0.00 0.00 0.41 -0.04 -0.10 12 8 0.00 0.00 0.01 0.02 -0.01 0.00 -0.05 -0.01 0.04 13 8 -0.01 0.00 0.00 0.02 0.01 -0.02 -0.16 -0.09 0.18 14 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 0.09 -0.09 15 6 0.01 0.00 0.01 -0.02 0.01 0.02 0.05 0.00 0.04 16 1 -0.08 0.01 0.06 0.45 -0.10 -0.26 0.24 -0.08 -0.04 17 1 0.00 -0.03 -0.09 0.00 0.20 0.56 0.08 0.13 0.21 18 1 0.10 0.01 0.05 -0.53 -0.07 -0.21 -0.10 -0.05 -0.03 19 6 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.25 -0.06 0.04 20 1 0.36 0.22 -0.32 0.07 0.05 -0.08 -0.43 -0.14 0.16 21 1 -0.07 0.12 0.56 -0.01 0.03 0.09 -0.16 -0.26 -0.05 22 1 -0.39 -0.40 -0.20 -0.06 -0.08 -0.05 -0.29 0.14 0.09 7 8 9 A A A Frequencies -- 96.4613 130.1853 167.4294 Red. masses -- 3.9339 4.2798 4.1157 Frc consts -- 0.0216 0.0427 0.0680 IR Inten -- 0.6220 6.8272 4.6019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.13 0.01 -0.02 0.10 0.00 -0.03 0.08 2 6 -0.07 -0.10 -0.10 0.02 0.03 -0.09 0.00 0.00 0.00 3 6 0.08 0.01 -0.15 0.06 0.03 -0.07 0.02 0.12 -0.17 4 6 0.05 0.06 0.06 0.03 -0.02 0.08 0.00 0.03 -0.11 5 1 -0.20 0.09 0.20 -0.06 0.00 0.14 -0.06 -0.10 0.13 6 1 -0.16 -0.21 -0.08 -0.07 -0.01 -0.08 -0.03 -0.17 0.01 7 1 0.22 0.04 -0.28 0.11 0.06 -0.13 0.03 0.25 -0.29 8 1 0.08 0.09 0.13 0.01 -0.03 0.14 -0.02 0.02 -0.19 9 6 -0.03 0.02 0.07 0.03 -0.04 0.06 0.09 -0.02 0.08 10 6 -0.07 -0.06 -0.05 0.04 0.06 -0.10 -0.04 0.01 0.09 11 8 0.09 -0.07 0.03 -0.12 -0.07 0.09 0.05 -0.07 0.08 12 8 -0.11 0.09 0.01 0.20 -0.03 -0.03 0.19 0.01 -0.02 13 8 -0.14 0.02 0.00 -0.05 0.03 0.01 -0.01 0.01 0.05 14 8 0.07 -0.08 0.00 0.13 0.10 -0.18 -0.16 -0.02 0.16 15 6 0.05 0.02 -0.15 -0.14 -0.04 -0.01 -0.13 -0.03 -0.09 16 1 0.20 0.02 -0.28 -0.27 0.09 -0.02 -0.22 0.13 -0.16 17 1 0.09 0.16 -0.11 -0.22 -0.29 0.03 -0.20 -0.26 -0.04 18 1 -0.03 -0.18 -0.19 -0.17 0.08 -0.03 -0.18 0.01 -0.12 19 6 0.14 0.04 0.13 -0.14 -0.02 0.14 0.01 0.01 -0.15 20 1 0.27 -0.02 0.18 -0.21 -0.14 0.27 -0.01 0.13 -0.28 21 1 0.10 0.14 0.16 -0.04 -0.23 0.19 -0.04 0.12 -0.22 22 1 0.11 0.09 0.14 -0.34 0.21 0.16 0.19 -0.19 -0.17 10 11 12 A A A Frequencies -- 175.8880 239.2161 275.2075 Red. masses -- 4.5927 4.2819 4.7684 Frc consts -- 0.0837 0.1444 0.2128 IR Inten -- 3.7224 6.9546 15.3049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.03 0.00 -0.06 -0.06 -0.05 0.01 -0.03 2 6 -0.08 -0.02 -0.03 -0.06 -0.02 0.09 -0.09 -0.17 0.01 3 6 -0.02 -0.09 0.12 -0.15 -0.06 0.10 -0.02 -0.13 0.01 4 6 -0.03 0.02 0.13 -0.11 -0.02 -0.13 -0.02 -0.01 0.04 5 1 -0.12 0.15 0.01 0.11 -0.22 -0.09 -0.03 0.02 -0.04 6 1 -0.06 0.11 -0.04 0.02 0.08 0.07 -0.04 -0.19 0.01 7 1 0.01 -0.22 0.20 -0.25 -0.10 0.21 0.05 -0.18 0.01 8 1 0.00 0.04 0.27 -0.10 -0.02 -0.30 0.01 0.01 0.13 9 6 0.08 0.03 -0.11 0.06 0.05 0.12 -0.01 0.04 0.00 10 6 -0.11 -0.08 -0.06 -0.02 -0.05 -0.02 0.03 -0.01 0.07 11 8 0.11 0.06 -0.11 0.09 0.18 0.12 0.06 0.10 -0.01 12 8 0.24 -0.01 -0.10 0.08 0.09 0.09 0.04 0.03 -0.01 13 8 -0.12 -0.03 -0.06 0.04 -0.09 -0.07 -0.06 0.30 0.03 14 8 -0.06 -0.12 0.03 0.05 -0.03 -0.09 0.15 0.02 0.06 15 6 -0.08 0.08 0.13 -0.06 -0.03 -0.20 -0.01 0.03 -0.03 16 1 -0.23 0.09 0.23 -0.05 0.17 -0.39 -0.03 0.06 -0.05 17 1 -0.16 -0.15 0.20 -0.09 -0.13 -0.19 -0.03 -0.01 -0.02 18 1 -0.08 0.35 0.12 -0.15 -0.22 -0.23 -0.03 0.03 -0.04 19 6 0.10 0.06 0.07 0.03 0.01 0.08 -0.05 -0.25 -0.12 20 1 0.26 0.02 0.09 0.09 -0.06 0.15 -0.33 -0.14 -0.22 21 1 0.03 0.23 0.07 0.03 0.02 0.11 0.06 -0.51 -0.18 22 1 0.14 0.04 0.07 -0.05 0.11 0.09 -0.04 -0.33 -0.15 13 14 15 A A A Frequencies -- 299.4825 351.0535 411.4260 Red. masses -- 5.2950 3.7768 4.4866 Frc consts -- 0.2798 0.2742 0.4475 IR Inten -- 11.7002 4.5597 5.0596 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.06 -0.10 0.02 0.01 0.01 0.11 0.06 2 6 0.15 0.11 -0.23 -0.02 -0.04 0.03 -0.09 -0.04 0.15 3 6 0.12 -0.13 0.05 -0.02 0.10 -0.15 0.12 0.07 0.11 4 6 0.10 -0.13 0.10 -0.07 -0.02 0.19 0.16 0.17 -0.12 5 1 -0.01 -0.01 0.00 -0.13 0.16 0.01 -0.01 0.18 0.06 6 1 0.10 0.22 -0.21 -0.07 -0.22 0.05 -0.08 -0.01 0.14 7 1 0.10 -0.32 0.23 0.09 0.34 -0.43 0.15 0.02 0.12 8 1 0.10 -0.13 0.25 -0.17 -0.11 0.53 0.30 0.29 -0.44 9 6 0.05 -0.03 0.01 -0.05 -0.02 -0.08 -0.05 -0.04 -0.06 10 6 0.02 0.06 -0.10 0.04 0.01 0.07 -0.09 -0.05 0.05 11 8 -0.03 0.21 0.05 0.03 0.23 -0.08 0.02 0.06 -0.07 12 8 -0.05 -0.05 0.11 0.00 -0.09 0.00 0.01 -0.17 0.06 13 8 -0.15 0.07 0.07 0.13 -0.11 0.03 -0.04 0.09 -0.06 14 8 -0.13 -0.01 0.08 0.04 0.03 0.01 -0.01 0.01 -0.07 15 6 -0.03 -0.15 -0.10 -0.03 -0.11 -0.04 -0.02 -0.24 0.00 16 1 0.01 -0.03 -0.25 -0.02 -0.06 -0.09 -0.03 -0.14 -0.10 17 1 -0.03 -0.14 -0.14 -0.04 -0.14 -0.03 -0.04 -0.28 -0.02 18 1 -0.07 -0.33 -0.12 -0.06 -0.15 -0.05 -0.06 -0.31 -0.02 19 6 -0.02 0.06 -0.04 0.01 0.00 0.01 -0.03 0.04 0.00 20 1 0.03 0.10 -0.08 -0.01 0.01 0.01 0.02 -0.01 0.05 21 1 -0.06 0.16 -0.07 0.02 -0.03 0.02 -0.03 0.05 0.02 22 1 0.08 -0.02 -0.04 0.00 0.00 0.01 -0.06 0.09 0.01 16 17 18 A A A Frequencies -- 438.8103 563.4221 623.3230 Red. masses -- 4.6528 4.8607 7.9232 Frc consts -- 0.5279 0.9091 1.8137 IR Inten -- 2.5817 8.8845 8.5079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.03 -0.16 0.05 0.07 0.13 0.01 2 6 0.10 0.28 0.01 0.08 0.01 0.21 -0.10 -0.07 -0.03 3 6 -0.08 0.23 0.03 0.08 0.12 0.02 -0.06 -0.06 -0.05 4 6 -0.09 0.06 0.01 0.06 -0.21 0.03 -0.10 0.14 0.01 5 1 -0.07 0.03 0.07 -0.14 -0.14 0.15 -0.27 0.02 0.25 6 1 0.08 0.47 0.00 -0.16 -0.20 0.23 -0.11 -0.24 -0.02 7 1 -0.22 0.31 0.07 0.01 0.43 -0.20 -0.03 -0.26 0.10 8 1 -0.18 0.00 -0.04 -0.04 -0.28 -0.07 -0.10 0.13 0.17 9 6 0.02 -0.01 -0.02 0.17 -0.11 -0.03 0.64 -0.02 -0.18 10 6 0.00 -0.03 -0.12 -0.06 -0.12 0.05 -0.05 0.02 0.05 11 8 -0.03 -0.01 -0.01 -0.04 0.13 0.03 -0.20 -0.03 -0.01 12 8 -0.02 -0.04 0.03 -0.08 0.03 -0.12 -0.12 0.01 0.12 13 8 -0.10 0.01 -0.04 -0.08 0.14 -0.04 0.03 -0.04 -0.02 14 8 0.11 -0.15 0.06 -0.06 -0.08 -0.12 0.03 0.03 0.02 15 6 -0.01 -0.07 0.00 0.01 0.12 -0.02 0.00 -0.05 0.02 16 1 0.00 -0.04 -0.03 0.04 -0.06 0.13 0.02 0.04 -0.09 17 1 -0.01 -0.07 -0.01 0.03 0.20 0.02 0.01 -0.03 -0.05 18 1 -0.01 -0.10 0.00 0.03 0.23 0.00 -0.02 -0.18 0.01 19 6 0.13 -0.24 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 20 1 0.01 -0.17 -0.07 0.14 -0.08 0.10 -0.05 0.02 -0.03 21 1 0.15 -0.30 -0.03 -0.06 0.13 0.01 0.02 -0.05 0.00 22 1 0.14 -0.30 -0.02 -0.04 0.11 0.02 0.00 -0.02 -0.01 19 20 21 A A A Frequencies -- 640.7623 671.8244 722.7910 Red. masses -- 4.5901 3.7691 4.1087 Frc consts -- 1.1104 1.0023 1.2647 IR Inten -- 3.6047 29.6563 26.5709 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.22 0.05 0.05 -0.02 0.07 0.06 0.18 2 6 -0.17 -0.02 -0.05 0.00 -0.09 0.14 0.16 -0.01 -0.07 3 6 0.00 -0.02 0.06 -0.05 -0.01 0.01 -0.12 -0.09 -0.11 4 6 0.01 0.05 -0.05 -0.07 0.06 0.03 -0.14 0.18 0.00 5 1 0.03 -0.07 0.23 0.39 0.02 -0.24 0.17 0.02 0.11 6 1 -0.26 0.01 -0.05 -0.43 -0.40 0.19 0.50 0.17 -0.10 7 1 0.05 -0.12 0.09 0.01 0.21 -0.22 -0.19 -0.33 0.16 8 1 0.09 0.11 -0.52 -0.05 0.07 -0.03 -0.13 0.17 0.03 9 6 0.02 -0.17 0.02 0.01 0.04 -0.02 -0.03 -0.06 0.03 10 6 0.05 0.15 -0.15 0.28 0.06 -0.25 0.06 -0.12 0.11 11 8 0.03 0.16 0.05 0.00 -0.02 -0.03 0.02 0.06 0.04 12 8 -0.06 -0.05 -0.20 0.01 0.00 0.04 -0.03 -0.05 -0.11 13 8 -0.01 -0.12 0.01 -0.06 0.05 0.11 0.05 0.11 0.06 14 8 0.05 0.06 0.12 -0.10 -0.09 -0.02 -0.07 -0.08 -0.12 15 6 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.00 16 1 0.03 -0.22 0.22 -0.01 0.03 -0.04 0.02 -0.17 0.13 17 1 0.03 0.13 0.06 -0.01 -0.04 -0.01 0.01 0.02 0.04 18 1 0.03 0.26 0.00 -0.01 -0.07 0.00 0.01 0.10 0.00 19 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 20 1 -0.15 0.08 -0.11 0.15 -0.07 0.07 0.22 -0.13 0.14 21 1 0.06 -0.14 -0.01 -0.06 0.13 0.00 -0.08 0.18 0.01 22 1 0.04 -0.12 -0.02 0.00 0.06 0.02 -0.03 0.13 0.02 22 23 24 A A A Frequencies -- 814.4716 868.1120 899.2561 Red. masses -- 1.5043 1.3612 1.7218 Frc consts -- 0.5879 0.6044 0.8203 IR Inten -- 22.7608 67.7510 4.6662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.02 0.01 0.00 -0.04 0.11 -0.04 0.03 2 6 -0.06 -0.08 0.03 -0.01 0.02 0.04 -0.08 -0.01 0.00 3 6 -0.01 0.01 0.03 0.02 0.04 -0.02 0.02 0.09 -0.06 4 6 0.06 0.00 -0.07 0.04 0.06 -0.11 -0.02 -0.05 0.03 5 1 -0.43 0.01 0.21 -0.06 -0.07 0.02 -0.46 0.10 0.37 6 1 0.46 0.64 -0.07 -0.19 -0.25 0.07 -0.04 -0.10 0.00 7 1 0.03 0.15 -0.13 -0.13 -0.23 0.35 -0.15 -0.37 0.47 8 1 0.00 -0.05 0.23 -0.21 -0.17 0.75 -0.15 -0.16 -0.24 9 6 0.03 -0.01 0.00 -0.01 -0.01 0.04 -0.07 0.00 -0.04 10 6 0.10 0.00 -0.05 0.00 0.01 -0.02 0.04 0.01 0.00 11 8 -0.01 0.00 0.01 0.02 0.00 0.05 -0.01 0.00 -0.07 12 8 -0.01 0.00 0.00 -0.01 -0.02 -0.05 0.03 0.02 0.06 13 8 0.02 0.01 0.05 -0.01 0.00 -0.01 0.03 0.01 0.04 14 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 15 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 0.04 0.01 16 1 0.00 -0.01 0.01 0.01 -0.12 0.08 -0.02 0.19 -0.13 17 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.01 -0.04 18 1 0.00 0.02 0.00 0.01 0.06 0.00 -0.01 -0.10 0.00 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 20 1 0.04 -0.02 0.03 -0.01 0.01 -0.01 0.11 -0.08 0.06 21 1 -0.02 0.04 0.01 0.01 -0.01 0.00 -0.02 0.05 0.01 22 1 -0.02 0.04 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 25 26 27 A A A Frequencies -- 946.4399 958.5538 977.8100 Red. masses -- 1.9850 2.6280 2.4227 Frc consts -- 1.0476 1.4227 1.3648 IR Inten -- 14.3597 41.9148 7.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.07 -0.02 -0.02 0.11 -0.10 -0.07 0.17 2 6 0.09 0.01 -0.01 0.09 -0.08 0.13 -0.04 0.03 -0.06 3 6 -0.07 -0.12 0.09 0.02 0.01 -0.12 0.01 -0.01 0.05 4 6 -0.01 0.04 -0.09 -0.02 -0.01 0.01 0.05 0.02 -0.10 5 1 -0.41 0.08 0.40 0.30 -0.02 -0.12 0.55 -0.15 -0.26 6 1 -0.15 -0.19 0.02 0.33 0.22 0.07 -0.07 0.06 -0.05 7 1 0.02 0.40 -0.43 -0.19 -0.22 0.27 0.06 0.01 -0.01 8 1 -0.20 -0.14 0.23 -0.07 -0.06 0.06 -0.10 -0.12 0.32 9 6 -0.06 0.00 -0.02 -0.01 -0.02 -0.04 0.00 -0.09 -0.07 10 6 -0.02 -0.03 -0.01 0.01 -0.10 -0.10 -0.01 0.05 0.04 11 8 0.00 0.01 -0.06 -0.01 0.01 -0.05 -0.02 0.02 -0.08 12 8 0.02 0.01 0.03 0.01 0.00 0.04 0.02 -0.01 0.08 13 8 -0.03 -0.01 -0.03 -0.08 -0.03 -0.07 0.03 0.01 0.03 14 8 0.02 0.01 0.02 0.07 0.04 0.08 -0.03 -0.01 -0.03 15 6 0.00 0.03 0.01 0.01 0.05 0.00 0.02 0.12 0.01 16 1 -0.01 0.14 -0.10 -0.02 0.18 -0.12 -0.04 0.40 -0.25 17 1 0.00 -0.01 -0.03 -0.01 -0.03 -0.02 -0.02 -0.05 -0.06 18 1 0.00 -0.09 0.01 -0.01 -0.08 0.00 -0.03 -0.15 -0.01 19 6 -0.02 0.04 0.00 -0.06 0.14 0.01 0.03 -0.07 0.00 20 1 -0.12 0.10 -0.07 -0.41 0.33 -0.22 0.19 -0.16 0.10 21 1 0.02 -0.04 -0.01 0.07 -0.16 -0.01 -0.03 0.08 0.01 22 1 0.00 -0.03 -0.01 -0.03 -0.08 -0.04 0.01 0.04 0.02 28 29 30 A A A Frequencies -- 1067.0253 1068.5945 1078.4735 Red. masses -- 1.2759 1.2655 2.1888 Frc consts -- 0.8559 0.8514 1.4999 IR Inten -- 4.2695 4.3872 14.1651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.11 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.03 5 1 0.03 0.01 -0.02 0.00 0.00 0.00 0.18 -0.11 -0.04 6 1 0.02 0.02 0.00 -0.02 0.01 0.00 -0.04 0.08 -0.04 7 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.23 -0.09 -0.04 8 1 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.57 -0.54 -0.19 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.16 -0.01 10 6 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.04 0.01 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 12 8 0.06 0.02 -0.01 0.00 0.00 0.00 -0.01 0.12 -0.03 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 14 8 0.00 0.00 0.00 0.04 0.00 -0.04 0.01 -0.01 0.00 15 6 -0.13 -0.01 0.04 0.01 0.00 0.00 0.01 -0.18 0.02 16 1 0.23 -0.24 -0.01 -0.02 0.02 0.00 -0.01 -0.24 0.16 17 1 0.15 0.66 -0.34 -0.01 -0.06 0.03 0.00 -0.08 0.11 18 1 0.23 -0.45 0.18 -0.02 0.04 -0.01 -0.01 0.16 0.00 19 6 -0.01 -0.01 0.01 -0.10 -0.02 0.09 -0.01 0.02 -0.01 20 1 0.02 0.01 -0.01 0.07 0.20 -0.21 -0.03 0.02 -0.01 21 1 -0.03 0.04 -0.03 -0.26 0.42 -0.33 0.00 -0.01 0.00 22 1 0.05 -0.03 0.01 0.59 -0.43 0.08 -0.02 0.01 -0.01 31 32 33 A A A Frequencies -- 1096.8672 1104.6451 1121.3308 Red. masses -- 4.6260 1.7518 1.7593 Frc consts -- 3.2792 1.2594 1.3033 IR Inten -- 13.4701 26.7368 63.2777 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.08 0.00 0.00 -0.03 -0.01 0.02 -0.06 2 6 0.07 -0.07 0.12 0.03 0.01 0.06 0.03 0.01 0.05 3 6 0.00 -0.10 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.02 -0.07 0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 5 1 0.04 0.05 0.07 -0.05 -0.04 0.01 -0.05 0.11 -0.03 6 1 0.33 0.07 0.06 0.08 0.04 0.05 0.10 0.00 0.04 7 1 -0.51 0.20 0.06 0.68 -0.39 -0.20 0.41 -0.24 -0.12 8 1 0.28 0.16 0.17 -0.31 -0.20 -0.13 -0.18 -0.12 -0.07 9 6 -0.01 0.05 -0.01 0.00 0.00 0.01 -0.01 -0.07 0.01 10 6 -0.07 0.12 -0.04 0.00 -0.01 -0.01 -0.02 0.03 -0.01 11 8 0.00 0.00 -0.04 0.00 0.00 0.01 0.01 0.01 0.05 12 8 0.00 0.13 -0.04 0.00 -0.08 0.03 -0.02 0.06 -0.10 13 8 -0.06 -0.03 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 14 8 -0.14 0.21 -0.04 -0.08 0.08 -0.04 0.04 0.00 0.03 15 6 0.02 -0.14 0.06 -0.01 0.08 -0.05 0.04 -0.04 0.14 16 1 -0.03 0.00 0.00 0.02 -0.08 0.06 -0.02 0.45 -0.32 17 1 0.00 -0.13 0.06 0.00 0.08 -0.01 -0.02 -0.21 -0.11 18 1 -0.03 0.03 0.01 0.03 0.06 -0.02 -0.07 -0.40 0.05 19 6 0.17 -0.24 0.08 0.10 -0.06 0.07 -0.04 -0.01 -0.04 20 1 0.19 -0.14 0.04 -0.16 0.12 -0.10 0.18 -0.13 0.08 21 1 -0.02 0.14 -0.02 0.10 -0.11 -0.02 -0.09 0.13 0.01 22 1 0.14 -0.06 0.09 0.05 -0.14 0.01 0.00 0.12 0.02 34 35 36 A A A Frequencies -- 1124.4220 1149.2790 1162.4981 Red. masses -- 1.7859 1.2368 2.6893 Frc consts -- 1.3304 0.9625 2.1413 IR Inten -- 52.4251 41.3406 67.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 0.05 -0.02 -0.02 0.04 0.01 2 6 0.05 -0.02 0.05 0.00 -0.03 -0.02 -0.01 -0.04 -0.06 3 6 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.04 0.00 0.02 4 6 -0.01 0.01 0.00 0.04 0.00 -0.01 0.03 0.00 0.03 5 1 0.00 0.09 -0.01 0.05 0.76 -0.17 0.04 -0.14 0.00 6 1 0.11 0.00 0.03 0.09 -0.08 -0.03 -0.15 0.04 -0.05 7 1 0.09 -0.07 -0.04 -0.27 0.17 0.07 -0.42 0.30 0.13 8 1 -0.16 -0.12 -0.05 -0.32 -0.31 -0.17 -0.28 -0.26 -0.19 9 6 0.00 0.00 0.00 0.01 -0.09 0.00 0.04 0.19 0.05 10 6 -0.03 0.03 -0.02 -0.01 0.03 0.00 0.03 -0.12 -0.01 11 8 0.00 0.00 -0.01 0.01 0.00 0.05 0.01 0.00 0.04 12 8 0.01 -0.04 0.07 0.00 0.01 0.02 -0.04 -0.17 -0.09 13 8 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.07 0.04 0.08 -0.02 -0.01 -0.02 -0.01 0.10 0.03 15 6 -0.02 0.04 -0.09 0.00 0.01 -0.01 0.00 0.11 0.04 16 1 0.00 -0.24 0.18 -0.01 -0.01 0.02 0.08 0.15 -0.15 17 1 0.01 0.12 0.08 0.01 0.03 0.02 -0.06 -0.17 -0.18 18 1 0.04 0.27 -0.04 0.01 0.06 0.00 -0.05 -0.42 0.01 19 6 -0.08 -0.06 -0.09 0.02 0.00 0.02 0.02 -0.05 0.00 20 1 0.46 -0.33 0.22 -0.06 0.04 -0.03 0.07 -0.04 0.02 21 1 -0.24 0.40 0.03 0.04 -0.08 -0.01 -0.08 0.18 0.01 22 1 -0.01 0.29 0.05 0.01 -0.06 -0.01 -0.01 0.11 0.04 37 38 39 A A A Frequencies -- 1198.3808 1235.8486 1238.0772 Red. masses -- 2.3934 1.3015 1.0874 Frc consts -- 2.0252 1.1712 0.9821 IR Inten -- 350.1108 72.2238 45.9069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.04 0.00 0.01 0.01 0.00 0.00 2 6 0.02 -0.03 0.04 0.02 -0.01 0.05 0.01 0.00 0.02 3 6 0.01 -0.02 0.01 0.02 -0.05 -0.07 0.01 -0.02 -0.02 4 6 0.03 -0.02 0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 5 1 0.00 -0.28 0.07 0.03 0.20 -0.02 0.01 0.04 0.00 6 1 0.67 -0.40 -0.01 -0.50 0.54 0.04 -0.16 0.18 0.01 7 1 -0.06 0.06 0.00 0.01 -0.07 -0.04 0.00 -0.02 -0.01 8 1 -0.11 -0.13 -0.07 0.00 -0.02 0.04 -0.01 -0.01 0.01 9 6 0.01 0.11 0.02 0.00 0.04 0.01 0.00 0.01 0.00 10 6 -0.07 0.25 0.01 -0.04 0.06 0.03 -0.01 0.03 0.01 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.08 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 8 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.01 -0.13 -0.04 0.01 -0.04 -0.01 0.00 -0.02 0.00 15 6 0.00 0.04 0.00 -0.01 0.02 0.01 -0.02 0.01 0.01 16 1 0.05 -0.02 -0.01 0.12 -0.07 -0.03 0.24 -0.06 -0.14 17 1 -0.03 -0.09 -0.07 -0.03 -0.12 -0.11 -0.05 -0.16 -0.08 18 1 -0.02 -0.09 -0.01 -0.02 0.02 -0.01 0.11 0.13 0.06 19 6 -0.01 0.05 0.00 0.02 0.04 -0.01 -0.04 -0.01 0.04 20 1 0.00 -0.06 0.09 -0.15 -0.22 0.28 0.50 0.23 -0.32 21 1 0.08 -0.19 -0.08 -0.03 0.10 -0.04 0.13 -0.36 -0.38 22 1 -0.02 -0.25 -0.09 -0.10 -0.36 -0.15 -0.12 0.28 0.08 40 41 42 A A A Frequencies -- 1239.0761 1246.1851 1249.1338 Red. masses -- 1.0759 1.1476 1.1766 Frc consts -- 0.9733 1.0500 1.0817 IR Inten -- 35.8292 21.6378 80.3469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 -0.03 0.03 -0.01 -0.02 0.01 2 6 -0.01 0.01 -0.01 -0.02 0.02 0.00 -0.01 0.01 -0.02 3 6 -0.01 0.02 0.02 -0.03 0.01 0.01 -0.02 0.03 0.03 4 6 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.01 5 1 0.00 0.01 0.00 0.02 0.31 -0.04 0.00 0.09 -0.01 6 1 0.12 -0.14 -0.01 0.11 -0.11 0.00 0.17 -0.21 -0.01 7 1 0.02 0.00 0.01 0.11 -0.09 -0.03 0.05 -0.02 0.01 8 1 0.02 0.02 0.00 0.15 0.09 0.09 0.07 0.06 0.03 9 6 0.00 -0.01 0.00 0.01 0.04 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.06 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.02 15 6 -0.06 0.00 0.01 0.02 0.03 0.05 0.00 0.00 0.01 16 1 0.53 -0.08 -0.38 0.17 -0.25 0.13 0.04 -0.04 0.01 17 1 -0.12 -0.32 -0.03 -0.01 -0.17 -0.58 0.00 -0.03 -0.10 18 1 0.41 0.32 0.20 -0.46 0.06 -0.20 -0.06 0.03 -0.02 19 6 0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.03 0.03 0.04 20 1 -0.18 -0.05 0.08 -0.04 0.06 -0.07 0.13 -0.16 0.21 21 1 -0.05 0.13 0.18 0.00 0.01 0.16 -0.04 0.10 -0.59 22 1 0.08 -0.05 0.00 0.13 0.12 0.07 -0.51 -0.33 -0.22 43 44 45 A A A Frequencies -- 1254.0788 1333.1049 1334.4794 Red. masses -- 1.5045 1.1725 1.1833 Frc consts -- 1.3941 1.2277 1.2415 IR Inten -- 187.8095 24.8225 87.4107 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.03 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.06 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 4 6 -0.01 -0.08 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.04 0.57 -0.07 0.00 0.03 0.00 0.00 -0.04 0.00 6 1 0.09 -0.08 0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 7 1 0.19 -0.17 -0.05 0.01 0.00 0.00 -0.01 0.01 0.01 8 1 0.25 0.15 0.15 0.01 0.01 0.00 -0.01 0.00 -0.01 9 6 0.03 0.12 0.01 0.00 0.02 0.00 -0.01 -0.04 0.00 10 6 0.01 -0.01 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 -0.01 -0.04 -0.03 0.00 -0.03 0.00 0.01 0.06 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 8 0.01 -0.01 0.00 -0.02 0.05 0.00 -0.01 0.03 0.00 15 6 -0.01 0.00 -0.04 0.00 -0.04 0.02 0.00 0.07 -0.02 16 1 -0.15 0.12 -0.02 -0.06 0.22 -0.19 0.10 -0.36 0.30 17 1 -0.02 0.05 0.45 0.09 0.26 -0.11 -0.15 -0.42 0.18 18 1 0.32 -0.24 0.14 -0.05 0.30 -0.02 0.08 -0.49 0.04 19 6 -0.01 0.00 -0.01 -0.04 0.05 -0.02 -0.03 0.03 -0.01 20 1 0.03 0.03 -0.04 0.35 -0.22 0.25 0.21 -0.13 0.16 21 1 0.00 -0.01 0.03 0.18 -0.44 0.14 0.11 -0.27 0.08 22 1 0.04 0.07 0.03 0.37 -0.31 -0.02 0.23 -0.19 -0.01 46 47 48 A A A Frequencies -- 1417.0122 1471.2845 1524.6401 Red. masses -- 6.9843 7.6354 6.3521 Frc consts -- 8.2627 9.7381 8.6996 IR Inten -- 39.3670 28.8423 75.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.38 0.04 0.06 0.37 0.06 0.01 -0.21 -0.01 2 6 -0.27 0.25 0.09 0.21 -0.35 -0.15 0.04 -0.13 -0.06 3 6 0.23 -0.18 -0.09 -0.12 0.31 0.17 0.43 0.06 0.15 4 6 -0.18 -0.27 -0.12 -0.11 -0.30 -0.13 -0.44 0.10 -0.07 5 1 0.24 -0.18 0.03 0.11 -0.16 0.08 -0.07 0.33 -0.09 6 1 0.46 -0.01 0.03 -0.28 0.13 -0.13 0.15 0.06 -0.08 7 1 0.00 0.17 -0.22 0.32 -0.14 0.15 0.07 0.37 0.18 8 1 -0.04 -0.15 0.22 0.24 0.06 0.21 -0.14 0.36 0.19 9 6 -0.04 -0.08 0.00 -0.02 -0.06 0.00 0.00 0.05 0.01 10 6 0.05 -0.11 -0.02 -0.04 0.06 0.01 -0.02 0.05 0.01 11 8 0.01 0.00 0.03 0.01 0.00 0.02 0.00 0.00 -0.01 12 8 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 13 8 0.02 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 14 8 0.01 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 20 1 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.01 21 1 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1799.5682 1818.3383 2671.8576 Red. masses -- 11.9707 12.0137 1.0907 Frc consts -- 22.8405 23.4033 4.5876 IR Inten -- 229.3931 569.0243 104.2887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.06 -0.02 0.05 -0.05 0.00 0.00 0.00 2 6 0.04 -0.01 0.03 -0.05 0.03 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 0.03 0.23 -0.01 0.03 0.16 0.00 0.00 0.00 0.00 6 1 0.09 -0.11 -0.02 -0.15 0.14 0.05 0.00 0.00 0.01 7 1 -0.01 0.00 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.02 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 9 6 0.13 -0.11 0.62 0.09 -0.08 0.45 0.00 0.00 0.00 10 6 -0.33 -0.09 -0.31 0.46 0.11 0.44 0.00 0.00 0.00 11 8 -0.09 0.04 -0.41 -0.06 0.03 -0.29 0.00 0.00 0.00 12 8 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 13 8 0.21 0.08 0.20 -0.29 -0.11 -0.28 0.00 0.00 0.00 14 8 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 15 6 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.05 0.01 0.04 16 1 -0.01 0.08 -0.06 -0.01 0.06 -0.03 -0.05 -0.02 -0.01 17 1 0.02 0.05 0.01 0.01 0.03 0.01 0.46 -0.14 0.06 18 1 0.03 0.05 0.01 0.02 0.03 0.01 0.24 0.00 -0.54 19 6 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 -0.03 0.03 20 1 0.05 -0.04 0.03 -0.07 0.06 -0.04 -0.02 0.01 0.03 21 1 0.01 -0.03 -0.02 -0.02 0.04 0.03 0.44 0.18 0.00 22 1 0.00 -0.03 -0.01 -0.01 0.05 0.01 0.08 0.12 -0.40 52 53 54 A A A Frequencies -- 2672.5523 2689.3039 2690.1114 Red. masses -- 1.0908 1.0916 1.0920 Frc consts -- 4.5905 4.6515 4.6559 IR Inten -- 12.3306 51.7201 69.5221 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 0.01 0.00 0.02 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 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 -0.04 0.01 0.04 0.06 0.02 0.06 0.00 0.00 0.01 16 1 -0.05 -0.03 -0.02 -0.38 -0.46 -0.45 -0.03 -0.04 -0.04 17 1 0.36 -0.11 0.05 -0.51 0.18 -0.01 -0.04 0.01 0.00 18 1 0.20 0.00 -0.46 0.19 0.01 -0.31 0.02 0.00 -0.04 19 6 0.05 0.03 -0.04 0.00 0.00 -0.01 0.02 0.04 0.07 20 1 0.02 0.00 -0.03 0.00 0.05 0.04 -0.05 -0.58 -0.48 21 1 -0.52 -0.22 0.00 0.05 0.02 0.00 -0.38 -0.15 0.05 22 1 -0.10 -0.15 0.49 -0.01 -0.01 0.02 0.13 0.18 -0.44 55 56 57 A A A Frequencies -- 2708.3944 2718.7067 2755.8106 Red. masses -- 1.0705 1.0698 1.0225 Frc consts -- 4.6266 4.6589 4.5751 IR Inten -- 119.2529 170.9069 23.8963 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 -0.01 -0.06 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 0.01 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 -0.01 0.00 0.00 0.00 0.00 5 1 -0.21 -0.05 -0.32 0.50 0.12 0.76 0.00 0.00 0.00 6 1 0.08 0.06 0.91 0.03 0.03 0.38 0.00 0.00 0.02 7 1 -0.07 -0.07 -0.08 0.00 0.00 0.00 0.03 0.03 0.03 8 1 -0.01 0.01 0.00 -0.05 0.05 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.37 0.38 17 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.52 0.15 -0.04 18 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.21 -0.02 -0.45 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.13 -0.11 21 1 0.00 0.00 0.00 0.01 0.01 0.00 0.13 0.06 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.04 0.14 58 59 60 A A A Frequencies -- 2756.3671 2758.3391 2772.1526 Red. masses -- 1.0229 1.0771 1.0830 Frc consts -- 4.5790 4.8286 4.9036 IR Inten -- 46.1883 105.4833 164.8978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.05 -0.06 0.00 5 1 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 -0.06 6 1 0.00 0.00 -0.02 0.01 0.01 0.12 0.00 0.00 0.00 7 1 -0.06 -0.06 -0.07 0.48 0.52 0.60 0.16 0.18 0.21 8 1 0.00 0.00 0.00 0.21 -0.25 0.00 -0.62 0.71 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 -0.10 -0.10 -0.02 -0.03 -0.03 -0.01 -0.02 -0.02 17 1 0.14 -0.04 0.01 0.04 -0.01 0.00 0.02 -0.01 0.00 18 1 -0.06 0.00 0.12 -0.02 0.00 0.03 -0.01 0.00 0.02 19 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.47 -0.40 0.00 -0.04 -0.04 0.00 -0.02 -0.01 21 1 0.46 0.21 -0.01 0.05 0.02 0.00 0.02 0.01 0.00 22 1 -0.12 -0.15 0.49 -0.01 -0.01 0.05 0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 -- 1642.228712027.130613148.35533 X 0.99792 -0.06434 0.00272 Y 0.06435 0.99791 -0.00626 Z -0.00231 0.00642 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05274 0.04273 0.02751 Rotational constants (GHZ): 1.09896 0.89029 0.57323 1 imaginary frequencies ignored. Zero-point vibrational energy 406969.3 (Joules/Mol) 97.26799 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.73 56.51 62.42 78.87 105.77 (Kelvin) 138.79 187.31 240.89 253.06 344.18 395.96 430.89 505.09 591.95 631.35 810.64 896.82 921.91 966.60 1039.93 1171.84 1249.02 1293.83 1361.71 1379.14 1406.85 1535.21 1537.47 1551.68 1578.15 1589.34 1613.34 1617.79 1653.55 1672.57 1724.20 1778.11 1781.31 1782.75 1792.98 1797.22 1804.34 1918.04 1920.02 2038.76 2116.85 2193.61 2589.17 2616.18 3844.20 3845.20 3869.30 3870.47 3896.77 3911.61 3964.99 3965.79 3968.63 3988.50 Zero-point correction= 0.155006 (Hartree/Particle) Thermal correction to Energy= 0.168345 Thermal correction to Enthalpy= 0.169289 Thermal correction to Gibbs Free Energy= 0.112496 Sum of electronic and zero-point Energies= 0.004225 Sum of electronic and thermal Energies= 0.017564 Sum of electronic and thermal Enthalpies= 0.018508 Sum of electronic and thermal Free Energies= -0.038285 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.638 45.021 119.531 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.728 Vibrational 103.861 39.059 47.502 Vibration 1 0.594 1.983 5.759 Vibration 2 0.594 1.981 5.295 Vibration 3 0.595 1.980 5.098 Vibration 4 0.596 1.976 4.635 Vibration 5 0.599 1.966 4.057 Vibration 6 0.603 1.952 3.525 Vibration 7 0.612 1.923 2.943 Vibration 8 0.624 1.883 2.464 Vibration 9 0.628 1.872 2.372 Vibration 10 0.657 1.780 1.809 Vibration 11 0.677 1.719 1.563 Vibration 12 0.692 1.675 1.420 Vibration 13 0.728 1.573 1.161 Vibration 14 0.775 1.445 0.922 Vibration 15 0.799 1.386 0.830 Vibration 16 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.180083D-51 -51.744526 -119.146175 Total V=0 0.357535D+20 19.553319 45.023181 Vib (Bot) 0.178270D-65 -65.748923 -151.392489 Vib (Bot) 1 0.665878D+01 0.823395 1.895937 Vib (Bot) 2 0.526838D+01 0.721677 1.661722 Vib (Bot) 3 0.476803D+01 0.678339 1.561934 Vib (Bot) 4 0.376910D+01 0.576237 1.326836 Vib (Bot) 5 0.280413D+01 0.447797 1.031092 Vib (Bot) 6 0.212900D+01 0.328175 0.755650 Vib (Bot) 7 0.156589D+01 0.194761 0.448455 Vib (Bot) 8 0.120465D+01 0.080861 0.186189 Vib (Bot) 9 0.114353D+01 0.058247 0.134118 Vib (Bot) 10 0.819973D+00 -0.086200 -0.198484 Vib (Bot) 11 0.700361D+00 -0.154678 -0.356159 Vib (Bot) 12 0.635203D+00 -0.197088 -0.453811 Vib (Bot) 13 0.525200D+00 -0.279675 -0.643976 Vib (Bot) 14 0.429563D+00 -0.366973 -0.844988 Vib (Bot) 15 0.394327D+00 -0.404144 -0.930575 Vib (Bot) 16 0.274934D+00 -0.560771 -1.291223 Vib (V=0) 0.353934D+06 5.548923 12.776866 Vib (V=0) 1 0.717753D+01 0.855975 1.970955 Vib (V=0) 2 0.579205D+01 0.762832 1.756486 Vib (V=0) 3 0.529418D+01 0.723798 1.666608 Vib (V=0) 4 0.430212D+01 0.633682 1.459107 Vib (V=0) 5 0.334835D+01 0.524831 1.208469 Vib (V=0) 6 0.268692D+01 0.429255 0.988396 Vib (V=0) 7 0.214378D+01 0.331180 0.762571 Vib (V=0) 8 0.180429D+01 0.256307 0.590169 Vib (V=0) 9 0.174806D+01 0.242556 0.558507 Vib (V=0) 10 0.146039D+01 0.164470 0.378706 Vib (V=0) 11 0.136053D+01 0.133707 0.307872 Vib (V=0) 12 0.130838D+01 0.116735 0.268792 Vib (V=0) 13 0.122514D+01 0.088187 0.203059 Vib (V=0) 14 0.115918D+01 0.064153 0.147717 Vib (V=0) 15 0.113678D+01 0.055678 0.128203 Vib (V=0) 16 0.107060D+01 0.029629 0.068223 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.115890D+07 6.064046 13.962982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001818 0.000000996 0.000001630 2 6 -0.000001387 0.000002161 0.000003003 3 6 -0.000005740 0.000001209 -0.000003580 4 6 0.000004304 -0.000006374 0.000000267 5 1 -0.000000208 0.000000373 0.000000452 6 1 -0.000000162 0.000000368 0.000000146 7 1 -0.000000832 -0.000000249 0.000000311 8 1 0.000000837 -0.000000391 -0.000000466 9 6 0.000000256 0.000001148 -0.000001622 10 6 0.000001733 -0.000000593 -0.000000986 11 8 -0.000000006 0.000000543 0.000000036 12 8 -0.000000255 0.000000250 0.000000206 13 8 -0.000000195 0.000000007 0.000000478 14 8 -0.000001056 0.000001182 0.000000403 15 6 0.000000064 -0.000000029 0.000000216 16 1 -0.000000124 -0.000000161 -0.000000085 17 1 -0.000000145 -0.000000168 -0.000000009 18 1 0.000000331 0.000000112 -0.000000305 19 6 0.000000747 -0.000000196 -0.000000044 20 1 0.000000200 0.000000033 0.000000107 21 1 0.000000011 -0.000000191 -0.000000028 22 1 -0.000000192 -0.000000029 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007774 RMS 0.000001146 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.31593 0.00029 0.00047 0.00210 0.00416 Eigenvalues --- 0.01132 0.01307 0.01500 0.01808 0.02763 Eigenvalues --- 0.03345 0.04820 0.05188 0.05772 0.06017 Eigenvalues --- 0.06031 0.06043 0.06056 0.06739 0.08879 Eigenvalues --- 0.09079 0.10023 0.10195 0.11219 0.11437 Eigenvalues --- 0.12213 0.13408 0.13721 0.14113 0.14296 Eigenvalues --- 0.14373 0.14876 0.14915 0.16467 0.17941 Eigenvalues --- 0.18534 0.20354 0.21500 0.21830 0.25871 Eigenvalues --- 0.25924 0.26292 0.26301 0.26613 0.26965 Eigenvalues --- 0.27118 0.27690 0.27702 0.28773 0.35894 Eigenvalues --- 0.36340 0.39597 0.40151 0.48719 0.50144 Eigenvalues --- 0.50790 0.57678 0.74814 0.91224 0.91899 Eigenvectors required to have negative eigenvalues: A10 A7 D3 R7 R4 1 0.42205 0.41318 -0.26926 0.26735 -0.25521 R1 D9 A9 A12 D4 1 -0.24410 -0.22098 -0.21652 -0.21354 -0.20612 Angle between quadratic step and forces= 86.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022415 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69252 0.00000 0.00000 0.00000 0.00000 2.69252 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79868 0.00000 0.00000 -0.00001 -0.00001 2.79867 R4 2.68957 0.00000 0.00000 0.00000 0.00000 2.68957 R5 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R6 2.80719 0.00000 0.00000 0.00000 0.00000 2.80720 R7 2.61979 -0.00001 0.00000 -0.00001 -0.00001 2.61977 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60783 0.00000 0.00000 0.00000 0.00000 2.60783 R14 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R15 2.74593 0.00000 0.00000 0.00000 0.00000 2.74593 R16 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R17 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R18 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R19 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R20 2.06976 0.00000 0.00000 0.00000 0.00000 2.06977 R21 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A1 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A2 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A3 1.98353 0.00000 0.00000 0.00000 0.00000 1.98353 A4 2.14916 0.00000 0.00000 -0.00001 -0.00001 2.14916 A5 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 A6 1.99318 0.00000 0.00000 0.00000 0.00000 1.99318 A7 1.80234 0.00000 0.00000 0.00000 0.00000 1.80233 A8 2.20102 0.00000 0.00000 0.00000 0.00000 2.20102 A9 2.27438 0.00000 0.00000 0.00000 0.00000 2.27438 A10 1.81169 0.00000 0.00000 0.00000 0.00000 1.81169 A11 2.19847 0.00000 0.00000 0.00000 0.00000 2.19847 A12 2.26636 0.00000 0.00000 -0.00001 -0.00001 2.26635 A13 2.29045 0.00000 0.00000 0.00000 0.00000 2.29044 A14 1.86806 0.00000 0.00000 0.00000 0.00000 1.86806 A15 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A16 2.25733 0.00000 0.00000 0.00000 0.00000 2.25733 A17 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A18 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A19 2.03299 0.00000 0.00000 0.00001 0.00001 2.03300 A20 2.03262 0.00000 0.00000 0.00000 0.00000 2.03262 A21 1.79308 0.00000 0.00000 0.00001 0.00001 1.79309 A22 1.89072 0.00000 0.00000 -0.00002 -0.00002 1.89070 A23 1.92804 0.00000 0.00000 0.00002 0.00002 1.92806 A24 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A25 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A26 1.93553 0.00000 0.00000 0.00000 0.00000 1.93553 A27 1.79109 0.00000 0.00000 0.00001 0.00001 1.79110 A28 1.92219 0.00000 0.00000 0.00003 0.00003 1.92221 A29 1.90019 0.00000 0.00000 -0.00003 -0.00003 1.90016 A30 1.95568 0.00000 0.00000 0.00000 0.00000 1.95568 A31 1.95778 0.00000 0.00000 0.00000 0.00000 1.95778 A32 1.93150 0.00000 0.00000 0.00000 0.00000 1.93151 D1 -2.35742 0.00000 0.00000 0.00000 0.00000 -2.35742 D2 0.67018 0.00000 0.00000 -0.00002 -0.00002 0.67016 D3 1.17645 0.00000 0.00000 0.00001 0.00001 1.17646 D4 -2.07914 0.00000 0.00000 0.00000 0.00000 -2.07914 D5 0.02653 0.00000 0.00000 0.00000 0.00000 0.02653 D6 3.10576 0.00000 0.00000 -0.00001 -0.00001 3.10576 D7 -2.74392 0.00000 0.00000 0.00001 0.00001 -2.74391 D8 0.33532 0.00000 0.00000 0.00001 0.00001 0.33532 D9 1.02268 0.00000 0.00000 0.00001 0.00001 1.02269 D10 -2.22161 0.00000 0.00000 0.00000 0.00000 -2.22162 D11 -2.52998 0.00000 0.00000 -0.00001 -0.00001 -2.52999 D12 0.50891 0.00000 0.00000 -0.00003 -0.00003 0.50888 D13 -0.42160 0.00000 0.00000 0.00003 0.00003 -0.42157 D14 2.74728 0.00000 0.00000 0.00003 0.00003 2.74731 D15 2.34438 0.00000 0.00000 0.00001 0.00001 2.34439 D16 -0.76993 0.00000 0.00000 0.00001 0.00001 -0.76991 D17 0.35347 0.00000 0.00000 -0.00001 -0.00001 0.35346 D18 -2.66791 0.00000 0.00000 0.00001 0.00001 -2.66790 D19 -2.67929 0.00000 0.00000 0.00001 0.00001 -2.67928 D20 0.58252 0.00000 0.00000 0.00002 0.00002 0.58254 D21 3.11025 0.00000 0.00000 -0.00002 -0.00002 3.11023 D22 -0.08642 0.00000 0.00000 -0.00003 -0.00003 -0.08645 D23 -3.10643 0.00000 0.00000 -0.00001 -0.00001 -3.10644 D24 0.06005 0.00000 0.00000 -0.00001 -0.00001 0.06005 D25 2.87731 0.00000 0.00000 -0.00036 -0.00036 2.87695 D26 -1.33476 0.00000 0.00000 -0.00037 -0.00037 -1.33513 D27 0.78846 0.00000 0.00000 -0.00037 -0.00037 0.78809 D28 -2.97600 0.00000 0.00000 0.00044 0.00044 -2.97556 D29 -0.89095 0.00000 0.00000 0.00045 0.00045 -0.89050 D30 1.22972 0.00000 0.00000 0.00045 0.00045 1.23018 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.342486D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,9) 1.481 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4233 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3863 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0789 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0757 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3841 -DE/DX = 0.0 ! ! R12 R(10,13) 1.2075 -DE/DX = 0.0 ! ! R13 R(10,14) 1.38 -DE/DX = 0.0 ! ! R14 R(12,15) 1.4521 -DE/DX = 0.0 ! ! R15 R(14,19) 1.4531 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0946 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0953 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0947 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6522 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.1958 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.6478 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1381 -DE/DX = 0.0 ! ! A5 A(3,2,10) 118.7568 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.2009 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.2663 -DE/DX = 0.0 ! ! A8 A(2,3,7) 126.1091 -DE/DX = 0.0 ! ! A9 A(4,3,7) 130.3126 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.8022 -DE/DX = 0.0 ! ! A11 A(1,4,8) 125.9632 -DE/DX = 0.0 ! ! A12 A(3,4,8) 129.8528 -DE/DX = 0.0 ! ! A13 A(1,9,11) 131.233 -DE/DX = 0.0 ! ! A14 A(1,9,12) 107.0319 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.641 -DE/DX = 0.0 ! ! A16 A(2,10,13) 129.3356 -DE/DX = 0.0 ! ! A17 A(2,10,14) 108.6262 -DE/DX = 0.0 ! ! A18 A(13,10,14) 122.0198 -DE/DX = 0.0 ! ! A19 A(9,12,15) 116.4819 -DE/DX = 0.0 ! ! A20 A(10,14,19) 116.4604 -DE/DX = 0.0 ! ! A21 A(12,15,16) 102.7358 -DE/DX = 0.0 ! ! A22 A(12,15,17) 108.3304 -DE/DX = 0.0 ! ! A23 A(12,15,18) 110.4687 -DE/DX = 0.0 ! ! A24 A(16,15,17) 112.0135 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.0505 -DE/DX = 0.0 ! ! A26 A(17,15,18) 110.8975 -DE/DX = 0.0 ! ! A27 A(14,19,20) 102.6218 -DE/DX = 0.0 ! ! A28 A(14,19,21) 110.1333 -DE/DX = 0.0 ! ! A29 A(14,19,22) 108.8727 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.0523 -DE/DX = 0.0 ! ! A31 A(20,19,22) 112.1724 -DE/DX = 0.0 ! ! A32 A(21,19,22) 110.667 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -135.0702 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 38.3984 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 67.4055 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -119.1259 -DE/DX = 0.0 ! ! D5 D(4,1,9,11) 1.5198 -DE/DX = 0.0 ! ! D6 D(4,1,9,12) 177.9471 -DE/DX = 0.0 ! ! D7 D(5,1,9,11) -157.2151 -DE/DX = 0.0 ! ! D8 D(5,1,9,12) 19.2122 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 58.5953 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -127.289 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -144.9572 -DE/DX = 0.0 ! ! D12 D(10,2,3,7) 29.1585 -DE/DX = 0.0 ! ! D13 D(3,2,10,13) -24.1561 -DE/DX = 0.0 ! ! D14 D(3,2,10,14) 157.4073 -DE/DX = 0.0 ! ! D15 D(6,2,10,13) 134.3232 -DE/DX = 0.0 ! ! D16 D(6,2,10,14) -44.1135 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) 20.2522 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -152.86 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -153.512 -DE/DX = 0.0 ! ! D20 D(7,3,4,8) 33.3758 -DE/DX = 0.0 ! ! D21 D(1,9,12,15) 178.2042 -DE/DX = 0.0 ! ! D22 D(11,9,12,15) -4.9513 -DE/DX = 0.0 ! ! D23 D(2,10,14,19) -177.9853 -DE/DX = 0.0 ! ! D24 D(13,10,14,19) 3.4408 -DE/DX = 0.0 ! ! D25 D(9,12,15,16) 164.8579 -DE/DX = 0.0 ! ! D26 D(9,12,15,17) -76.4762 -DE/DX = 0.0 ! ! D27 D(9,12,15,18) 45.1753 -DE/DX = 0.0 ! ! D28 D(10,14,19,20) -170.5124 -DE/DX = 0.0 ! ! D29 D(10,14,19,21) -51.0479 -DE/DX = 0.0 ! ! 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