Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14584. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 un frozen transition state optimisation.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 -0.76996 1.4212 0.58869 H -0.92657 2.04122 1.4695 C -0.5221 2.08596 -0.72263 H -1.30396 2.48617 -1.34351 C 0.8078 2.02592 -0.8857 H 1.44429 2.37251 -1.68004 C 1.31303 1.33681 0.33561 H 1.73525 1.95074 1.13189 C -1.37111 0.071 0.64746 C 1.80494 -0.056 0.30961 O -1.14991 -0.81986 1.43373 O -2.32225 -0.04902 -0.34304 O 2.50998 -0.59614 1.13066 O 1.37232 -0.71301 -0.82241 C 1.7356 -2.11733 -0.92505 H 1.41684 -2.37138 -1.94067 H 2.8154 -2.23761 -0.78894 H 1.18461 -2.68156 -0.16475 C -3.01552 -1.32357 -0.42823 H -3.87214 -1.08828 -1.06839 H -2.34499 -2.05285 -0.8926 H -3.326 -1.65856 0.56746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4909 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4791 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0756 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3412 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0753 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.4774 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2086 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3785 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.2095 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3785 calculate D2E/DX2 analytically ! ! R14 R(12,19) 1.4534 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.4542 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.095 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.095 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.7944 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.4256 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 120.6308 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.5553 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 104.585 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 131.8544 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 131.4775 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 104.9023 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 123.6198 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 117.9857 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 122.2969 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 114.4993 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 128.63 calculate D2E/DX2 analytically ! ! A14 A(1,9,12) 109.3513 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 121.9758 calculate D2E/DX2 analytically ! ! A16 A(7,10,13) 127.0965 calculate D2E/DX2 analytically ! ! A17 A(7,10,14) 111.0562 calculate D2E/DX2 analytically ! ! A18 A(13,10,14) 121.8393 calculate D2E/DX2 analytically ! ! A19 A(9,12,19) 116.5901 calculate D2E/DX2 analytically ! ! A20 A(10,14,15) 116.093 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 102.5288 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 110.1001 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 108.8303 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 112.1543 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.2124 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 110.6804 calculate D2E/DX2 analytically ! ! A27 A(12,19,20) 102.6502 calculate D2E/DX2 analytically ! ! A28 A(12,19,21) 108.4859 calculate D2E/DX2 analytically ! ! A29 A(12,19,22) 110.4923 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.9959 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 112.0476 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 110.8328 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -80.8869 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 99.8622 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 72.5968 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -106.6541 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,11) -60.4202 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,12) 117.2009 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,11) 145.2512 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,12) -37.1276 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 179.8329 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.3809 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.6711 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -179.5428 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -100.073 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,10) 106.8734 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 79.7346 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,10) -73.319 calculate D2E/DX2 analytically ! ! D17 D(5,7,10,13) 161.1262 calculate D2E/DX2 analytically ! ! D18 D(5,7,10,14) -17.8542 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,13) 7.2147 calculate D2E/DX2 analytically ! ! D20 D(8,7,10,14) -171.7657 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,19) 179.9687 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,19) -2.2219 calculate D2E/DX2 analytically ! ! D23 D(7,10,14,15) -176.8542 calculate D2E/DX2 analytically ! ! D24 D(13,10,14,15) 4.1031 calculate D2E/DX2 analytically ! ! D25 D(9,12,19,20) 165.0933 calculate D2E/DX2 analytically ! ! D26 D(9,12,19,21) -76.2357 calculate D2E/DX2 analytically ! ! D27 D(9,12,19,22) 45.4507 calculate D2E/DX2 analytically ! ! D28 D(10,14,15,16) -172.2774 calculate D2E/DX2 analytically ! ! D29 D(10,14,15,17) -52.7607 calculate D2E/DX2 analytically ! ! D30 D(10,14,15,18) 68.7138 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 -0.769957 1.421196 0.588692 2 1 0 -0.926570 2.041217 1.469503 3 6 0 -0.522099 2.085959 -0.722632 4 1 0 -1.303956 2.486171 -1.343506 5 6 0 0.807804 2.025918 -0.885699 6 1 0 1.444286 2.372506 -1.680037 7 6 0 1.313028 1.336809 0.335608 8 1 0 1.735252 1.950738 1.131886 9 6 0 -1.371108 0.070998 0.647457 10 6 0 1.804944 -0.056001 0.309609 11 8 0 -1.149907 -0.819860 1.433731 12 8 0 -2.322249 -0.049023 -0.343042 13 8 0 2.509983 -0.596142 1.130662 14 8 0 1.372317 -0.713005 -0.822407 15 6 0 1.735596 -2.117331 -0.925052 16 1 0 1.416836 -2.371384 -1.940671 17 1 0 2.815403 -2.237609 -0.788937 18 1 0 1.184612 -2.681559 -0.164751 19 6 0 -3.015522 -1.323573 -0.428234 20 1 0 -3.872138 -1.088285 -1.068393 21 1 0 -2.344994 -2.052851 -0.892600 22 1 0 -3.326001 -1.658557 0.567463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088477 0.000000 3 C 1.490944 2.229586 0.000000 4 H 2.269959 2.872877 1.075618 0.000000 5 C 2.242509 2.924938 1.341208 2.209287 0.000000 6 H 3.309833 3.956048 2.205766 2.771102 1.075270 7 C 2.100000 2.607241 2.246951 3.314975 1.490541 8 H 2.617546 2.684673 2.924578 3.956139 2.221815 9 C 1.479145 2.180628 2.580315 3.130735 3.304533 10 C 2.981629 3.633847 3.326957 4.342889 2.599507 11 O 2.425033 2.870004 3.672578 4.320488 4.160630 12 O 2.332227 3.098765 2.818293 2.909477 3.794350 13 O 3.888623 4.345155 4.452178 5.492567 3.719990 14 O 3.336968 4.257167 3.381267 4.203416 2.797209 15 C 4.592427 5.487672 4.775543 5.532288 4.246040 16 H 5.056026 6.049123 5.011087 5.599567 4.562910 17 H 5.304670 6.116475 5.462285 6.292119 4.713542 18 H 4.606584 5.425172 5.094440 5.855584 4.777247 19 C 3.689235 4.391690 4.234234 4.275667 5.103546 20 H 4.320527 4.991099 4.627973 4.409987 5.624366 21 H 4.091940 4.934861 4.525658 4.678653 5.155244 22 H 4.002336 4.501030 4.852588 4.991917 5.724979 6 7 8 9 10 6 H 0.000000 7 C 2.269961 0.000000 8 H 2.858227 1.090523 0.000000 9 C 4.317477 2.983976 3.663000 0.000000 10 C 3.160128 1.477355 2.169792 3.196494 0.000000 11 O 5.159127 3.452991 4.011417 1.208629 3.252426 12 O 4.673130 3.949220 4.757917 1.378464 4.178483 13 O 4.224762 2.408550 2.662106 3.967547 1.209529 14 O 3.203293 2.355048 3.323629 3.209601 1.378507 15 C 4.562182 3.701204 4.558528 4.112563 2.403805 16 H 4.751124 4.352346 5.312507 4.520649 3.251982 17 H 4.891542 4.037102 4.732709 4.991970 2.643340 18 H 5.282717 4.051436 4.841761 3.842910 2.739231 19 C 5.926036 5.137843 5.977034 2.409572 5.038655 20 H 6.373033 5.893916 6.746830 3.247034 5.932433 21 H 5.878987 5.136089 6.064295 2.798386 4.759696 22 H 6.637497 5.526895 6.241944 2.611392 5.381568 11 12 13 14 15 11 O 0.000000 12 O 2.263956 0.000000 13 O 3.679225 5.081497 0.000000 14 O 3.385733 3.784241 2.263276 0.000000 15 C 3.946317 4.591594 2.672013 1.454180 0.000000 16 H 4.514641 4.682578 3.712080 2.000679 1.094364 17 H 4.761717 5.602160 2.544122 2.099532 1.094978 18 H 3.386893 4.388634 2.789922 2.083974 1.095442 19 C 2.683498 1.453397 5.787099 4.447617 4.842520 20 H 3.707185 2.002088 6.768273 5.263616 5.703171 21 H 2.891421 2.077946 5.457691 3.952027 4.081228 22 H 2.487814 2.104076 5.958576 4.989990 5.296965 16 17 18 19 20 16 H 0.000000 17 H 1.816694 0.000000 18 H 1.817699 1.801716 0.000000 19 C 4.799080 5.913143 4.422067 0.000000 20 H 5.511847 6.791336 5.378272 1.094968 0.000000 21 H 3.918071 5.164744 3.658300 1.094116 1.814789 22 H 5.412334 6.316009 4.682766 1.095456 1.816453 21 22 21 H 0.000000 22 H 1.802672 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 -0.769957 1.421196 0.588692 2 1 0 -0.926570 2.041217 1.469503 3 6 0 -0.522099 2.085959 -0.722632 4 1 0 -1.303956 2.486171 -1.343506 5 6 0 0.807804 2.025918 -0.885699 6 1 0 1.444286 2.372506 -1.680037 7 6 0 1.313028 1.336809 0.335608 8 1 0 1.735252 1.950738 1.131886 9 6 0 -1.371108 0.070998 0.647457 10 6 0 1.804944 -0.056001 0.309609 11 8 0 -1.149907 -0.819860 1.433731 12 8 0 -2.322249 -0.049023 -0.343042 13 8 0 2.509983 -0.596142 1.130662 14 8 0 1.372317 -0.713005 -0.822407 15 6 0 1.735596 -2.117331 -0.925052 16 1 0 1.416836 -2.371384 -1.940671 17 1 0 2.815403 -2.237609 -0.788937 18 1 0 1.184612 -2.681559 -0.164751 19 6 0 -3.015522 -1.323573 -0.428234 20 1 0 -3.872138 -1.088285 -1.068393 21 1 0 -2.344994 -2.052851 -0.892600 22 1 0 -3.326001 -1.658557 0.567463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228786 0.7711114 0.6103632 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.455007947606 2.685671216151 1.112466593630 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 H2 Shell 2 S 6 bf 5 - 5 -1.750963681208 3.857341088959 2.776958158463 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 C3 Shell 3 SP 6 bf 6 - 9 -0.986624266465 3.941891251314 -1.365576637850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.464119906886 4.698182257365 -2.538858460880 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 C5 Shell 5 SP 6 bf 11 - 14 1.526528192140 3.828430322009 -1.673728609162 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 H6 Shell 6 S 6 bf 15 - 15 2.729304830045 4.483386779160 -3.174809886106 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 C7 Shell 7 SP 6 bf 16 - 19 2.481263248755 2.526203080917 0.634207145015 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 H8 Shell 8 S 6 bf 20 - 20 3.279150921272 3.686360793239 2.138954490657 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 -2.591018582884 0.134166717895 1.223516349829 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 3.410849892134 -0.105826330787 0.585076155286 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 -2.173009193895 -1.549310905862 2.709358875237 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.388414576045 -0.092640186293 -0.648255495068 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 4.743180562836 -1.126544831670 2.136641465870 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 2.593303402461 -1.347383997202 -1.554124062759 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 3.279801346301 -4.001175506412 -1.748095001669 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 2.677432266617 -4.481266127799 -3.667336767024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 5.320340863296 -4.228467890869 -1.490874929091 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 2.238592532525 -5.067411951574 -0.311334333110 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 -5.698510568817 -2.501190690183 -0.809245043781 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 -7.317280230642 -2.056560883474 -2.018970235283 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -4.431396219985 -3.879326325709 -1.686769609205 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 -6.285230819247 -3.134218736499 1.072349597555 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 427.9951817750 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) = -0.154280090124 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9961 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=1.50D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.26D-04 Max=9.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=2.03D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.78D-05 Max=6.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.59D-06 Max=8.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.84D-06 Max=1.43D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=4.30D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=8.73D-08 Max=7.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.15D-08 Max=9.77D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.37D-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 -- -1.18664 -1.18077 -1.12630 -1.12219 -1.09870 Alpha occ. eigenvalues -- -0.98923 -0.96295 -0.89649 -0.88312 -0.78087 Alpha occ. eigenvalues -- -0.76770 -0.71261 -0.65900 -0.64290 -0.62439 Alpha occ. eigenvalues -- -0.61536 -0.60990 -0.60097 -0.59617 -0.54586 Alpha occ. eigenvalues -- -0.53650 -0.52970 -0.52363 -0.52021 -0.49566 Alpha occ. eigenvalues -- -0.48298 -0.47203 -0.42676 -0.41950 -0.41597 Alpha occ. eigenvalues -- -0.40951 -0.38575 -0.37776 Alpha virt. eigenvalues -- -0.05040 0.00953 0.02320 0.03799 0.04692 Alpha virt. eigenvalues -- 0.04844 0.10471 0.11213 0.11658 0.12557 Alpha virt. eigenvalues -- 0.12865 0.12994 0.16665 0.17153 0.18145 Alpha virt. eigenvalues -- 0.18514 0.18829 0.19032 0.19327 0.19408 Alpha virt. eigenvalues -- 0.19565 0.20423 0.20458 0.20712 0.20962 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18664 -1.18077 -1.12630 -1.12219 -1.09870 1 1 C 1S 0.10489 -0.00679 0.11179 0.07640 0.35606 2 1PX -0.02804 0.01292 -0.01584 0.03119 0.06721 3 1PY -0.08955 0.00948 -0.00251 0.00966 0.03160 4 1PZ 0.01806 -0.00262 -0.06221 -0.01946 -0.10170 5 2 H 1S 0.03736 -0.00225 0.02897 0.02783 0.12874 6 3 C 1S 0.01691 -0.00112 0.12687 0.10307 0.43207 7 1PX 0.00027 0.00310 0.02043 0.04359 0.13340 8 1PY -0.01594 -0.00176 -0.02702 -0.01546 -0.05895 9 1PZ 0.01266 0.00158 0.02751 0.01756 0.08275 10 4 H 1S 0.00383 -0.00171 0.04094 0.02617 0.12404 11 5 C 1S 0.01343 0.00747 0.10466 0.12629 0.42889 12 1PX -0.00361 0.00793 -0.03350 -0.02204 -0.11632 13 1PY -0.00851 -0.01203 -0.01562 -0.02556 -0.04497 14 1PZ 0.00880 0.00881 0.02634 0.03256 0.11218 15 6 H 1S 0.00224 0.00279 0.02886 0.03806 0.12315 16 7 C 1S 0.03599 0.10084 0.07306 0.10127 0.35106 17 1PX -0.00580 0.04553 -0.02450 -0.03716 -0.08379 18 1PY -0.01848 -0.08660 0.00383 -0.01334 0.04032 19 1PZ 0.00169 0.01678 -0.03297 -0.06194 -0.07534 20 8 H 1S 0.01257 0.04151 0.01925 0.01566 0.12993 21 9 C 1S 0.49476 -0.07249 0.09275 -0.00875 0.09110 22 1PX 0.00619 0.00734 -0.18733 0.07852 0.08043 23 1PY -0.22986 0.03650 0.10718 0.01020 0.11763 24 1PZ 0.14841 -0.01998 -0.28229 0.06950 -0.00115 25 10 C 1S 0.08403 0.49340 0.03933 0.08765 0.08630 26 1PX 0.01013 0.15701 -0.04925 -0.17278 -0.02060 27 1PY -0.02053 -0.17028 0.00158 -0.03637 0.13733 28 1PZ 0.01613 0.14738 -0.08226 -0.30211 0.05864 29 11 O 1S 0.64390 -0.09543 -0.34463 0.06746 -0.03375 30 1PX -0.07247 0.01397 -0.02128 0.01622 0.02326 31 1PY 0.23840 -0.03421 -0.08465 0.02485 0.02901 32 1PZ -0.22384 0.03296 0.02433 -0.00208 0.00242 33 12 O 1S 0.24740 -0.04760 0.71096 -0.24024 -0.15142 34 1PX 0.07331 -0.01100 0.05414 -0.00277 0.04728 35 1PY -0.07191 0.01286 -0.09579 0.04966 0.08243 36 1PZ 0.12300 -0.02055 0.10829 -0.03344 -0.00064 37 13 O 1S 0.08554 0.64298 -0.08664 -0.33618 0.02426 38 1PX -0.02990 -0.19397 0.00904 0.04160 -0.01708 39 1PY 0.01972 0.13663 -0.01664 -0.07728 0.04610 40 1PZ -0.03379 -0.23540 0.00367 0.02219 0.00252 41 14 O 1S 0.05015 0.25196 0.18315 0.69824 -0.25326 42 1PX 0.01112 0.08436 0.02011 0.07874 -0.04082 43 1PY 0.00144 -0.01348 -0.00226 -0.04224 0.10503 44 1PZ 0.02642 0.13717 0.03607 0.12363 -0.00869 45 15 C 1S 0.01701 0.10217 0.05094 0.21509 -0.14651 46 1PX -0.00098 0.00180 -0.00779 -0.03159 0.01570 47 1PY 0.01183 0.06838 0.03804 0.15068 -0.07077 48 1PZ 0.00664 0.03723 0.00676 0.02526 -0.00821 49 16 H 1S 0.00422 0.02455 0.01726 0.07391 -0.05530 50 17 H 1S 0.00800 0.05139 0.01821 0.07688 -0.05492 51 18 H 1S 0.00870 0.04477 0.01823 0.07727 -0.05415 52 19 C 1S 0.09907 -0.01850 0.21938 -0.09020 -0.11056 53 1PX 0.05077 -0.00890 0.08450 -0.03036 -0.02377 54 1PY 0.04596 -0.00905 0.13290 -0.04896 -0.04217 55 1PZ 0.03341 -0.00559 0.02156 -0.00851 -0.00546 56 20 H 1S 0.02385 -0.00478 0.07538 -0.03174 -0.04235 57 21 H 1S 0.04155 -0.00731 0.07903 -0.03217 -0.04153 58 22 H 1S 0.05222 -0.00929 0.07834 -0.03345 -0.04255 6 7 8 9 10 O O O O O Eigenvalues -- -0.98923 -0.96295 -0.89649 -0.88312 -0.78087 1 1 C 1S -0.30141 -0.02916 0.33133 0.25145 -0.12813 2 1PX 0.11748 0.06108 -0.07062 -0.02307 -0.02830 3 1PY 0.08237 0.11717 0.00402 -0.09321 -0.20324 4 1PZ 0.01007 -0.06426 0.00174 0.11834 0.09086 5 2 H 1S -0.11648 -0.00916 0.15846 0.14013 -0.08461 6 3 C 1S -0.07672 0.25953 0.14377 -0.25910 -0.27618 7 1PX 0.10131 0.09364 -0.11564 -0.09652 0.19441 8 1PY 0.03592 0.02940 -0.02831 -0.06090 -0.01364 9 1PZ -0.06120 -0.02452 0.07902 0.12764 -0.05669 10 4 H 1S -0.04699 0.09724 0.07949 -0.13240 -0.19425 11 5 C 1S 0.15702 0.22421 -0.18638 -0.22887 0.29859 12 1PX 0.06977 -0.11958 -0.11608 0.14187 0.19996 13 1PY -0.03586 0.05265 0.02460 -0.07516 0.00746 14 1PZ 0.03765 -0.01360 -0.03489 0.10839 -0.02164 15 6 H 1S 0.07238 0.08132 -0.10354 -0.11563 0.21818 16 7 C 1S 0.28187 -0.11950 -0.29932 0.30252 0.09765 17 1PX 0.05912 -0.07644 -0.07827 0.05882 -0.00484 18 1PY -0.05471 0.15428 -0.02021 -0.08825 0.19416 19 1PZ -0.05027 -0.03554 0.03387 0.10537 -0.10433 20 8 H 1S 0.10441 -0.03752 -0.14424 0.16430 0.06561 21 9 C 1S -0.28454 -0.16811 0.08567 0.13300 0.24588 22 1PX 0.00512 0.02866 0.10181 0.08786 -0.03823 23 1PY -0.19814 -0.08951 0.14814 0.15557 0.03648 24 1PZ 0.09419 0.07483 0.05230 0.02803 -0.05002 25 10 C 1S 0.21219 -0.25363 -0.06434 0.13848 -0.21647 26 1PX -0.08034 0.10373 0.00763 -0.05711 0.05951 27 1PY 0.13676 -0.09695 -0.15923 0.19551 -0.00943 28 1PZ -0.08108 0.11658 -0.04430 0.04910 0.03634 29 11 O 1S 0.14736 0.10562 -0.08919 -0.14569 -0.24313 30 1PX -0.00604 0.00054 0.02129 0.02286 -0.05287 31 1PY -0.06718 -0.03856 0.04958 0.06639 0.10995 32 1PZ 0.02389 0.02041 0.00753 -0.00530 -0.11409 33 12 O 1S -0.00214 -0.06319 -0.21150 -0.15548 -0.19630 34 1PX -0.20952 -0.15210 -0.08140 -0.02973 0.15584 35 1PY -0.21870 -0.14903 -0.08350 -0.04351 0.01697 36 1PZ -0.11897 -0.09254 -0.04080 -0.00271 0.17171 37 13 O 1S -0.12679 0.15312 0.08381 -0.15955 0.20970 38 1PX -0.02104 0.03434 0.00410 -0.03092 0.09358 39 1PY 0.04634 -0.04571 -0.04775 0.07019 -0.04412 40 1PZ -0.01619 0.02974 -0.00619 0.00117 0.09572 41 14 O 1S 0.00270 -0.07079 0.16074 -0.18101 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0.02224 -0.08840 0.07727 -0.07427 22 1PX 0.06551 -0.12747 -0.14801 0.34650 -0.00320 23 1PY 0.03447 -0.15853 -0.17243 -0.03286 0.18763 24 1PZ 0.09493 -0.14251 -0.16365 -0.10159 -0.15582 25 10 C 1S -0.22518 -0.02240 -0.08590 -0.03557 -0.01435 26 1PX 0.03147 -0.00025 -0.02885 -0.16623 0.03325 27 1PY 0.05765 0.20956 -0.20576 0.00570 0.14083 28 1PZ 0.10250 0.14280 -0.14340 0.04118 -0.09363 29 11 O 1S 0.17301 -0.02064 0.08758 -0.08906 0.35891 30 1PX 0.06048 -0.08909 -0.09439 0.27098 0.11536 31 1PY -0.05206 -0.08620 -0.22101 0.07124 -0.27986 32 1PZ 0.12645 -0.10724 -0.05192 -0.17846 0.26772 33 12 O 1S 0.20744 -0.14499 -0.09717 0.04906 0.09851 34 1PX -0.19147 0.21279 0.20703 0.08238 0.16237 35 1PY -0.03013 0.01851 -0.02703 -0.11844 0.36390 36 1PZ -0.17288 0.16838 0.17247 -0.31426 -0.07953 37 13 O 1S 0.19769 0.01070 0.11246 0.13019 0.14917 38 1PX 0.08520 0.00818 0.06183 -0.02731 0.17360 39 1PY -0.00818 0.13166 -0.22125 -0.08059 0.01401 40 1PZ 0.14193 0.10531 -0.01385 0.15850 0.08545 41 14 O 1S 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1 C 1S -0.05455 -0.02685 -0.12755 0.07614 0.07843 2 1PX -0.01942 -0.01076 -0.04845 -0.06424 -0.05166 3 1PY 0.00979 -0.07311 -0.15901 0.15341 0.00035 4 1PZ -0.00351 -0.08571 -0.05108 0.18760 -0.31034 5 2 H 1S -0.02505 -0.08429 -0.14670 0.21314 -0.13219 6 3 C 1S 0.08211 0.02937 0.06217 0.00798 0.00682 7 1PX -0.11205 -0.08908 -0.13988 -0.23711 -0.40382 8 1PY 0.03870 0.01551 0.08612 0.16390 -0.12818 9 1PZ -0.06389 -0.00500 -0.14266 -0.09649 0.15100 10 4 H 1S 0.12925 0.06444 0.17897 0.19834 0.11807 11 5 C 1S -0.08076 -0.03256 -0.05131 0.01748 0.01088 12 1PX -0.01401 0.05415 0.03554 0.22553 0.42342 13 1PY -0.06794 0.02870 0.04181 0.14241 -0.12998 14 1PZ 0.06375 0.06066 0.06926 -0.18725 -0.00886 15 6 H 1S -0.09236 -0.01880 -0.03889 0.22442 0.16376 16 7 C 1S 0.06738 0.05667 0.16391 0.03319 0.02528 17 1PX 0.04166 0.09160 0.05332 0.10869 0.01571 18 1PY -0.03067 0.21997 0.24749 0.05054 -0.00265 19 1PZ -0.06598 0.06315 0.16746 0.11127 -0.27778 20 8 H 1S 0.00421 0.16153 0.27174 0.12554 -0.12868 21 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-0.52970 -0.52363 -0.52021 -0.49566 1 1 C 1S 0.04402 -0.03134 0.00458 0.02963 -0.08318 2 1PX 0.02975 -0.08002 0.02192 0.02973 0.03195 3 1PY -0.22537 -0.11065 0.16600 0.09556 0.05445 4 1PZ 0.03521 -0.01860 -0.00413 0.11827 0.33309 5 2 H 1S -0.04994 -0.06954 0.06579 0.12485 0.17682 6 3 C 1S -0.00938 0.02338 -0.00691 -0.00992 -0.00409 7 1PX 0.08310 0.00184 -0.10216 0.18550 -0.05501 8 1PY -0.03134 -0.05483 -0.02165 0.00743 0.17507 9 1PZ -0.12590 -0.07059 0.05165 -0.00011 -0.23420 10 4 H 1S -0.00804 0.02678 0.02531 -0.10502 0.18795 11 5 C 1S -0.00342 -0.00331 0.01433 -0.00077 -0.00281 12 1PX -0.10452 -0.04611 0.11525 -0.17118 -0.00792 13 1PY 0.02584 -0.14268 -0.07427 0.05393 -0.13755 14 1PZ -0.14260 0.08275 -0.03201 -0.10402 0.21287 15 6 H 1S 0.03542 -0.10257 0.05888 -0.00748 -0.16499 16 7 C 1S 0.02227 0.04350 0.03057 -0.04554 0.09196 17 1PX -0.01460 0.01275 -0.06655 0.07691 -0.11437 18 1PY -0.11694 -0.10406 -0.22818 -0.18259 -0.06646 19 1PZ 0.15887 -0.17559 -0.14858 0.06766 -0.26988 20 8 H 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O O O Eigenvalues -- -0.48298 -0.47203 -0.42676 -0.41950 -0.41597 1 1 C 1S -0.02102 -0.05040 -0.08344 -0.02783 0.01163 2 1PX 0.05286 -0.06418 -0.06669 0.01150 -0.03471 3 1PY 0.13578 -0.09051 0.12985 0.03778 -0.02791 4 1PZ -0.13493 0.23937 -0.07556 0.00048 0.00906 5 2 H 1S -0.04360 0.08810 -0.04309 -0.00113 0.00467 6 3 C 1S 0.00922 -0.01501 0.02277 -0.00040 0.00141 7 1PX -0.05869 -0.06063 0.02149 -0.00049 0.01479 8 1PY -0.02493 0.12860 0.27043 0.10514 -0.03806 9 1PZ 0.16743 -0.22582 0.22866 0.06145 -0.03186 10 4 H 1S -0.04063 0.17046 -0.03038 0.00359 -0.00466 11 5 C 1S 0.00646 0.02337 0.01481 0.00556 0.00173 12 1PX 0.09646 0.02294 0.05416 0.02832 -0.02361 13 1PY 0.04122 -0.14924 0.26190 0.09760 -0.04244 14 1PZ 0.00437 0.25971 0.20843 0.08285 -0.00378 15 6 H 1S 0.05948 -0.16985 -0.02552 -0.00874 -0.01992 16 7 C 1S -0.06202 0.02961 -0.07385 -0.03147 -0.00646 17 1PX -0.00304 -0.10689 0.06803 -0.00813 0.03133 18 1PY 0.06438 0.13848 0.07031 0.04237 0.02640 19 1PZ -0.00700 -0.25866 -0.09890 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0.84663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.189781 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.818731 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125681 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.830391 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125953 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833775 7 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 4.178198 0.000000 0.000000 0.000000 20 H 0.000000 0.843217 0.000000 0.000000 21 H 0.000000 0.000000 0.853286 0.000000 22 H 0.000000 0.000000 0.000000 0.846632 Mulliken charges: 1 1 C -0.189781 2 H 0.181269 3 C -0.125681 4 H 0.169609 5 C -0.125953 6 H 0.166225 7 C -0.203279 8 H 0.181805 9 C 0.612900 10 C 0.608722 11 O -0.497252 12 O -0.422502 13 O -0.492151 14 O -0.424963 15 C -0.176744 16 H 0.154890 17 H 0.151201 18 H 0.153019 19 C -0.178198 20 H 0.156783 21 H 0.146714 22 H 0.153368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008513 3 C 0.043928 5 C 0.040272 7 C -0.021474 9 C 0.612900 10 C 0.608722 11 O -0.497252 12 O -0.422502 13 O -0.492151 14 O -0.424963 15 C 0.282365 19 C 0.278667 APT charges: 1 1 C -0.189781 2 H 0.181269 3 C -0.125681 4 H 0.169609 5 C -0.125953 6 H 0.166225 7 C -0.203279 8 H 0.181805 9 C 0.612900 10 C 0.608722 11 O -0.497252 12 O -0.422502 13 O -0.492151 14 O -0.424963 15 C -0.176744 16 H 0.154890 17 H 0.151201 18 H 0.153019 19 C -0.178198 20 H 0.156783 21 H 0.146714 22 H 0.153368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008513 3 C 0.043928 5 C 0.040272 7 C -0.021474 9 C 0.612900 10 C 0.608722 11 O -0.497252 12 O -0.422502 13 O -0.492151 14 O -0.424963 15 C 0.282365 19 C 0.278667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8511 Y= 1.2223 Z= -2.7174 Tot= 3.5078 N-N= 4.279951817750D+02 E-N=-7.715065587448D+02 KE=-3.959622882104D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186636 -0.980507 2 O -1.180766 -0.975422 3 O -1.126295 -0.930631 4 O -1.122194 -0.932488 5 O -1.098702 -1.065294 6 O -0.989230 -0.931711 7 O -0.962946 -0.909484 8 O -0.896486 -0.885058 9 O -0.883125 -0.862277 10 O -0.780871 -0.724760 11 O -0.767697 -0.694819 12 O -0.712613 -0.655486 13 O -0.659004 -0.575013 14 O -0.642899 -0.568094 15 O -0.624389 -0.500621 16 O -0.615358 -0.494231 17 O -0.609902 -0.520969 18 O -0.600969 -0.544964 19 O -0.596166 -0.543521 20 O -0.545861 -0.494699 21 O -0.536504 -0.481129 22 O -0.529699 -0.465779 23 O -0.523633 -0.463414 24 O -0.520210 -0.457529 25 O -0.495656 -0.451937 26 O -0.482979 -0.401386 27 O -0.472029 -0.406275 28 O -0.426762 -0.314047 29 O -0.419496 -0.286569 30 O -0.415972 -0.287398 31 O -0.409505 -0.263962 32 O -0.385750 -0.344899 33 O -0.377763 -0.383740 34 V -0.050404 -0.301038 35 V 0.009532 -0.290470 36 V 0.023201 -0.211568 37 V 0.037989 -0.206135 38 V 0.046919 -0.200307 39 V 0.048437 -0.201423 40 V 0.104712 -0.199507 41 V 0.112131 -0.183000 42 V 0.116578 -0.185654 43 V 0.125569 -0.115629 44 V 0.128653 -0.163826 45 V 0.129940 -0.146286 46 V 0.166650 -0.070895 47 V 0.171528 -0.069729 48 V 0.181453 -0.267461 49 V 0.185135 -0.259294 50 V 0.188285 -0.250559 51 V 0.190319 -0.234942 52 V 0.193270 -0.233643 53 V 0.194075 -0.254681 54 V 0.195649 -0.229062 55 V 0.204226 -0.266541 56 V 0.204576 -0.259863 57 V 0.207122 -0.237643 58 V 0.209625 -0.273846 Total kinetic energy from orbitals=-3.959622882104D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.465 -4.866 51.685 13.486 -7.120 56.863 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 0.065764116 -0.002664768 -0.007990193 2 1 0.000000056 0.000000034 0.000000225 3 6 -0.000000498 0.000000564 -0.000000421 4 1 0.000000017 -0.000000154 0.000000046 5 6 0.000000031 -0.000000120 -0.000000050 6 1 -0.000000086 0.000000020 0.000000100 7 6 -0.065763218 0.002663699 0.007990284 8 1 0.000000094 0.000000080 0.000000082 9 6 -0.000000590 -0.000000791 0.000000049 10 6 0.000000606 0.000000693 0.000001216 11 8 0.000000541 0.000000933 -0.000001120 12 8 0.000000369 0.000000166 0.000000072 13 8 -0.000000461 0.000000212 -0.000000717 14 8 -0.000000861 -0.000000631 0.000000408 15 6 -0.000000316 0.000000359 0.000000133 16 1 -0.000000005 -0.000000100 -0.000000169 17 1 0.000000172 -0.000000060 0.000000027 18 1 0.000000222 -0.000000061 -0.000000033 19 6 -0.000000226 0.000000098 0.000000126 20 1 0.000000033 -0.000000079 0.000000006 21 1 -0.000000037 -0.000000001 0.000000058 22 1 0.000000041 -0.000000093 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.065764116 RMS 0.011541496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.120486171 RMS 0.024164657 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 --- -0.04103 -0.00203 0.00012 0.00023 0.00043 Eigenvalues --- 0.00119 0.00284 0.01361 0.01517 0.01556 Eigenvalues --- 0.02781 0.04790 0.04944 0.05324 0.06011 Eigenvalues --- 0.06012 0.06039 0.06047 0.08662 0.08788 Eigenvalues --- 0.09016 0.09306 0.11176 0.11389 0.11542 Eigenvalues --- 0.11782 0.13224 0.13735 0.14256 0.14275 Eigenvalues --- 0.14845 0.14883 0.14903 0.15775 0.16673 Eigenvalues --- 0.16974 0.18045 0.21592 0.21818 0.25865 Eigenvalues --- 0.25895 0.26279 0.26316 0.26712 0.26797 Eigenvalues --- 0.27685 0.27711 0.27853 0.28180 0.35996 Eigenvalues --- 0.36434 0.39028 0.39403 0.48492 0.49653 Eigenvalues --- 0.50944 0.51057 0.78354 0.91381 0.91858 Eigenvectors required to have negative eigenvalues: A8 A5 D14 D4 D16 1 0.36104 0.35187 -0.25686 0.22974 -0.22744 D3 D17 A7 D6 A6 1 0.20060 0.19787 -0.19359 0.19072 -0.18969 RFO step: Lambda0=1.056512732D-01 Lambda=-9.07870626D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22869444 RMS(Int)= 0.05717012 Iteration 2 RMS(Cart)= 0.20371342 RMS(Int)= 0.01179674 Iteration 3 RMS(Cart)= 0.01525369 RMS(Int)= 0.00996701 Iteration 4 RMS(Cart)= 0.00008206 RMS(Int)= 0.00996687 Iteration 5 RMS(Cart)= 0.00000153 RMS(Int)= 0.00996687 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00996687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 0.00000 0.00000 -0.01646 -0.01646 2.04046 R2 2.81748 -0.01677 0.00000 -0.08969 -0.08969 2.72779 R3 2.79518 0.00000 0.00000 -0.02140 -0.02140 2.77378 R4 2.03262 0.00000 0.00000 0.03181 0.03181 2.06443 R5 2.53452 -0.06630 0.00000 -0.04402 -0.04402 2.49050 R6 2.03197 0.00000 0.00000 0.03168 0.03168 2.06365 R7 2.81671 -0.01697 0.00000 -0.09132 -0.09132 2.72540 R8 2.06079 0.00000 0.00000 -0.01406 -0.01406 2.04673 R9 2.79180 0.00000 0.00000 -0.03590 -0.03590 2.75590 R10 2.28398 0.00000 0.00000 0.00306 0.00306 2.28703 R11 2.60492 0.00000 0.00000 0.00262 0.00262 2.60754 R12 2.28568 0.00000 0.00000 0.00415 0.00415 2.28983 R13 2.60500 0.00000 0.00000 0.01093 0.01093 2.61593 R14 2.74652 0.00000 0.00000 -0.00091 -0.00091 2.74561 R15 2.74800 0.00000 0.00000 -0.00179 -0.00179 2.74621 R16 2.06805 0.00000 0.00000 -0.00072 -0.00072 2.06733 R17 2.06921 0.00000 0.00000 0.00022 0.00022 2.06943 R18 2.07009 0.00000 0.00000 0.00153 0.00153 2.07162 R19 2.06919 0.00000 0.00000 0.00011 0.00011 2.06930 R20 2.06758 0.00000 0.00000 -0.00011 -0.00011 2.06747 R21 2.07011 0.00000 0.00000 0.00014 0.00014 2.07026 A1 2.07335 0.00000 0.00000 0.06285 0.02740 2.10075 A2 2.01456 0.00000 0.00000 0.08348 0.04794 2.06249 A3 2.10541 0.00000 0.00000 0.04964 0.01414 2.11955 A4 2.15645 0.06024 0.00000 -0.01236 -0.02464 2.13180 A5 1.82535 -0.12049 0.00000 0.05404 0.04263 1.86798 A6 2.30129 0.06024 0.00000 -0.04527 -0.05590 2.24539 A7 2.29472 0.06017 0.00000 -0.04364 -0.05141 2.24330 A8 1.83089 -0.12035 0.00000 0.05591 0.04760 1.87849 A9 2.15757 0.06018 0.00000 -0.01305 -0.02191 2.13567 A10 2.05924 0.00000 0.00000 0.05580 0.02033 2.07957 A11 2.13448 0.00000 0.00000 0.06840 0.03290 2.16739 A12 1.99839 0.00000 0.00000 0.07312 0.03759 2.03598 A13 2.24502 0.00000 0.00000 -0.00443 -0.00452 2.24050 A14 1.90854 0.00000 0.00000 0.00701 0.00692 1.91546 A15 2.12888 0.00000 0.00000 -0.00168 -0.00177 2.12711 A16 2.21825 0.00000 0.00000 0.00189 0.00179 2.22004 A17 1.93830 0.00000 0.00000 0.01006 0.00996 1.94825 A18 2.12650 0.00000 0.00000 -0.01154 -0.01164 2.11486 A19 2.03488 0.00000 0.00000 -0.00103 -0.00103 2.03385 A20 2.02620 0.00000 0.00000 -0.00687 -0.00687 2.01933 A21 1.78946 0.00000 0.00000 0.00077 0.00077 1.79023 A22 1.92161 0.00000 0.00000 0.00058 0.00058 1.92219 A23 1.89945 0.00000 0.00000 -0.00163 -0.00163 1.89782 A24 1.95746 0.00000 0.00000 -0.00002 -0.00002 1.95744 A25 1.95848 0.00000 0.00000 0.00133 0.00133 1.95981 A26 1.93174 0.00000 0.00000 -0.00095 -0.00095 1.93078 A27 1.79158 0.00000 0.00000 0.00005 0.00005 1.79164 A28 1.89344 0.00000 0.00000 -0.00011 -0.00011 1.89333 A29 1.92845 0.00000 0.00000 0.00002 0.00002 1.92848 A30 1.95470 0.00000 0.00000 0.00073 0.00073 1.95542 A31 1.95560 0.00000 0.00000 -0.00039 -0.00039 1.95521 A32 1.93440 0.00000 0.00000 -0.00027 -0.00027 1.93412 D1 -1.41174 -0.00004 0.00000 -0.49009 -0.48984 -1.90158 D2 1.74292 0.00004 0.00000 -0.23621 -0.23339 1.50953 D3 1.26705 -0.00004 0.00000 0.00649 0.00368 1.27073 D4 -1.86147 0.00004 0.00000 0.26037 0.26012 -1.60135 D5 -1.05453 0.00000 0.00000 0.24219 0.24330 -0.81123 D6 2.04554 0.00000 0.00000 0.26708 0.26818 2.31372 D7 2.53511 0.00000 0.00000 -0.23373 -0.23482 2.30029 D8 -0.64800 0.00000 0.00000 -0.20883 -0.20994 -0.85794 D9 3.13868 0.00001 0.00000 0.19824 0.19893 -2.94558 D10 -0.00665 0.00011 0.00000 -0.04302 -0.03835 -0.04500 D11 0.01171 0.00030 0.00000 0.48182 0.47715 0.48887 D12 -3.13361 0.00040 0.00000 0.24056 0.23988 -2.89374 D13 -1.74660 -0.00007 0.00000 0.20302 0.20289 -1.54371 D14 1.86529 -0.00007 0.00000 -0.29509 -0.29259 1.57270 D15 1.39163 0.00007 0.00000 -0.01414 -0.01664 1.37499 D16 -1.27966 0.00007 0.00000 -0.51226 -0.51213 -1.79179 D17 2.81218 0.00000 0.00000 0.29360 0.29461 3.10679 D18 -0.31161 0.00000 0.00000 0.26719 0.26813 -0.04349 D19 0.12592 0.00000 0.00000 -0.18439 -0.18533 -0.05941 D20 -2.99788 0.00000 0.00000 -0.21081 -0.21181 3.07349 D21 3.14105 0.00000 0.00000 -0.01769 -0.01771 3.12333 D22 -0.03878 0.00000 0.00000 0.00514 0.00516 -0.03362 D23 -3.08669 0.00000 0.00000 0.01307 0.01300 -3.07369 D24 0.07161 0.00000 0.00000 -0.01187 -0.01180 0.05982 D25 2.88142 0.00000 0.00000 -0.00091 -0.00091 2.88051 D26 -1.33056 0.00000 0.00000 -0.00010 -0.00010 -1.33067 D27 0.79326 0.00000 0.00000 -0.00050 -0.00050 0.79277 D28 -3.00681 0.00000 0.00000 0.00745 0.00745 -2.99936 D29 -0.92085 0.00000 0.00000 0.00811 0.00811 -0.91274 D30 1.19928 0.00000 0.00000 0.00625 0.00625 1.20554 Item Value Threshold Converged? Maximum Force 0.120486 0.000450 NO RMS Force 0.024165 0.000300 NO Maximum Displacement 1.441777 0.001800 NO RMS Displacement 0.432563 0.001200 NO Predicted change in Energy= 2.856747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749919 1.510526 0.559073 2 1 0 -0.678721 2.018896 1.509015 3 6 0 -0.471379 2.216311 -0.668905 4 1 0 -1.258403 2.479514 -1.379375 5 6 0 0.828622 2.139967 -0.871555 6 1 0 1.437291 2.684741 -1.596319 7 6 0 1.405220 1.440506 0.250176 8 1 0 1.711575 2.004432 1.122647 9 6 0 -1.097797 0.084524 0.560584 10 6 0 1.583436 -0.005677 0.310226 11 8 0 -0.642434 -0.799125 1.250877 12 8 0 -2.090391 -0.154214 -0.367722 13 8 0 2.089584 -0.644843 1.206641 14 8 0 1.080350 -0.629039 -0.818750 15 6 0 1.132240 -2.081331 -0.812698 16 1 0 0.833503 -2.334551 -1.834186 17 1 0 2.147609 -2.421275 -0.583127 18 1 0 0.421657 -2.455980 -0.066724 19 6 0 -2.532400 -1.531376 -0.505609 20 1 0 -3.470027 -1.427823 -1.061685 21 1 0 -1.777114 -2.082792 -1.073452 22 1 0 -2.686943 -1.985058 0.479521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079768 0.000000 3 C 1.443484 2.196656 0.000000 4 H 2.225999 2.981777 1.092451 0.000000 5 C 2.221415 2.820258 1.317915 2.174591 0.000000 6 H 3.287611 3.816275 2.173142 2.712184 1.092034 7 C 2.178289 2.502403 2.228947 3.290875 1.442217 8 H 2.573035 2.421364 2.831932 3.912363 2.185135 9 C 1.467823 2.194753 2.539400 3.086294 3.160215 10 C 2.793805 3.263947 3.180911 4.136058 2.563228 11 O 2.413428 2.830052 3.578781 4.248189 3.912414 12 O 2.329629 3.199587 2.886398 2.941456 3.746699 13 O 3.623222 3.853628 4.273453 5.259096 3.696497 14 O 3.134648 3.940099 3.244431 3.930288 2.780926 15 C 4.280855 5.047950 4.589335 5.180502 4.232612 16 H 4.797868 5.693533 4.875545 5.268600 4.576898 17 H 5.015909 5.663949 5.326692 6.021017 4.756873 18 H 4.182987 4.870143 4.794834 5.376313 4.683599 19 C 3.682928 4.483221 4.280143 4.298113 4.990906 20 H 4.319692 5.126378 4.735596 4.501054 5.589603 21 H 4.078260 4.969854 4.511196 4.601879 4.966117 22 H 3.997186 4.596135 4.886624 5.042680 5.585735 6 7 8 9 10 6 H 0.000000 7 C 2.226813 0.000000 8 H 2.816173 1.083084 0.000000 9 C 4.223746 2.863587 3.448845 0.000000 10 C 3.300701 1.458359 2.171862 2.694406 0.000000 11 O 4.956723 3.195345 3.663022 1.210246 2.543399 12 O 4.691871 3.891558 4.619079 1.379852 3.738808 13 O 4.400932 2.394130 2.677425 3.332981 1.211725 14 O 3.422449 2.351841 3.332061 2.675080 1.384291 15 C 4.839687 3.688842 4.557922 3.398514 2.402681 16 H 5.061071 4.349998 5.323593 3.913664 3.253392 17 H 5.253809 4.019811 4.763052 4.256731 2.636566 18 H 5.458771 4.031181 4.793095 3.025956 2.737847 19 C 5.892685 4.990806 5.758861 2.409561 4.464690 20 H 6.425012 5.806575 6.587919 3.247526 5.426060 21 H 5.773661 4.928779 5.805101 2.798000 4.185961 22 H 6.566996 5.341618 5.972989 2.610580 4.709857 11 12 13 14 15 11 O 0.000000 12 O 2.265470 0.000000 13 O 2.736728 4.493498 0.000000 14 O 2.698197 3.237666 2.262965 0.000000 15 C 3.008631 3.781156 2.656639 1.453232 0.000000 16 H 3.748805 3.931100 3.698578 2.000204 1.093984 17 H 3.712045 4.811092 2.522369 2.099207 1.095097 18 H 2.369288 3.420396 2.771940 2.082578 1.096252 19 C 2.682053 1.452915 5.008041 3.736875 3.718379 20 H 3.706546 2.001764 6.055380 4.626338 4.655097 21 H 2.887526 2.077405 4.713583 3.216111 2.921016 22 H 2.486251 2.103731 5.013989 4.209132 4.033021 16 17 18 19 20 16 H 0.000000 17 H 1.816464 0.000000 18 H 1.818869 1.801884 0.000000 19 C 3.706685 4.764495 3.126334 0.000000 20 H 4.465343 5.724840 4.146354 1.095028 0.000000 21 H 2.730828 3.969690 2.446909 1.094058 1.815235 22 H 4.227166 4.969144 3.191166 1.095532 1.816327 21 22 21 H 0.000000 22 H 1.802516 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067017 1.637592 0.676172 2 1 0 0.434471 1.994839 1.626567 3 6 0 0.552265 2.211572 -0.556195 4 1 0 -0.071278 2.852098 -1.184183 5 6 0 1.649582 1.557736 -0.880683 6 1 0 2.387659 1.805284 -1.646518 7 6 0 1.914364 0.602010 0.166441 8 1 0 2.509596 0.904968 1.019076 9 6 0 -0.902383 0.535429 0.677943 10 6 0 1.404138 -0.764141 0.177041 11 8 0 -0.861256 -0.500243 1.302754 12 8 0 -1.956243 0.840093 -0.159045 13 8 0 1.618517 -1.619801 1.007804 14 8 0 0.589178 -1.012864 -0.913940 15 6 0 -0.039273 -2.322802 -0.945464 16 1 0 -0.494174 -2.344808 -1.940141 17 1 0 0.715509 -3.106121 -0.819154 18 1 0 -0.786737 -2.374121 -0.145195 19 6 0 -2.996079 -0.166656 -0.286164 20 1 0 -3.815588 0.392190 -0.750042 21 1 0 -2.626543 -0.966984 -0.934146 22 1 0 -3.272265 -0.559267 0.698605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077593 1.0165938 0.7215915 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 443.8184475335 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970196 -0.022867 -0.041512 0.237641 Ang= -28.05 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) = -0.120784542552 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9970 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 0.067447853 -0.015941552 0.020424872 2 1 -0.010722363 0.003384927 0.004925288 3 6 -0.044109798 0.000208998 -0.036825677 4 1 0.001567686 0.006887999 0.005411417 5 6 0.035490059 0.036255638 -0.027529524 6 1 -0.001411753 -0.007298645 -0.001972291 7 6 -0.058923822 -0.009735778 0.036815144 8 1 0.014431438 0.002385969 -0.000130006 9 6 -0.023144660 -0.004008391 -0.001721434 10 6 0.017932120 -0.012653379 0.001760768 11 8 -0.004321283 -0.001317321 0.003116069 12 8 -0.000017983 0.000212788 0.001719684 13 8 0.002217312 0.002298560 -0.002154607 14 8 0.002928581 0.000048450 -0.003334307 15 6 0.000642361 -0.001315458 -0.001596371 16 1 0.000374819 0.000226445 -0.000097225 17 1 -0.000073039 0.000109130 0.000075233 18 1 -0.000016021 0.000170245 0.001394524 19 6 0.000081928 -0.000067854 0.000002869 20 1 -0.000033929 0.000000764 -0.000030608 21 1 -0.000196880 0.000074523 -0.000308067 22 1 -0.000142625 0.000073943 0.000054248 ------------------------------------------------------------------- Cartesian Forces: Max 0.067447853 RMS 0.016694049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031007016 RMS 0.009910150 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 --- -0.06148 -0.00109 0.00023 0.00031 0.00052 Eigenvalues --- 0.00119 0.00283 0.01370 0.01551 0.01581 Eigenvalues --- 0.02702 0.04738 0.04881 0.05220 0.06010 Eigenvalues --- 0.06012 0.06038 0.06047 0.08317 0.08528 Eigenvalues --- 0.08563 0.08919 0.11182 0.11388 0.11603 Eigenvalues --- 0.12008 0.13220 0.13745 0.14257 0.14279 Eigenvalues --- 0.14845 0.14874 0.14887 0.15851 0.16952 Eigenvalues --- 0.17816 0.18464 0.21602 0.21828 0.25866 Eigenvalues --- 0.25895 0.26279 0.26316 0.26712 0.26821 Eigenvalues --- 0.27688 0.27711 0.27985 0.28183 0.35987 Eigenvalues --- 0.36433 0.39094 0.39369 0.49028 0.49666 Eigenvalues --- 0.50953 0.51254 0.79133 0.91383 0.91860 Eigenvectors required to have negative eigenvalues: A8 A5 D16 D1 D14 1 -0.36822 -0.35976 0.26706 0.23920 0.22885 A7 D17 D2 D18 D6 1 0.20283 -0.20025 0.19859 -0.19118 -0.19024 RFO step: Lambda0=4.674986959D-02 Lambda=-3.12359530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.50390935 RMS(Int)= 0.04062156 Iteration 2 RMS(Cart)= 0.10886625 RMS(Int)= 0.00423119 Iteration 3 RMS(Cart)= 0.00645660 RMS(Int)= 0.00312704 Iteration 4 RMS(Cart)= 0.00001170 RMS(Int)= 0.00312703 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00312703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04046 0.00522 0.00000 0.01461 0.01461 2.05507 R2 2.72779 0.02699 0.00000 -0.00560 -0.00560 2.72219 R3 2.77378 0.01147 0.00000 -0.01926 -0.01926 2.75452 R4 2.06443 -0.00299 0.00000 0.01003 0.01003 2.07446 R5 2.49050 0.01230 0.00000 0.01741 0.01741 2.50791 R6 2.06365 -0.00312 0.00000 0.00922 0.00922 2.07286 R7 2.72540 0.02622 0.00000 -0.00568 -0.00568 2.71971 R8 2.04673 0.00522 0.00000 0.01454 0.01454 2.06127 R9 2.75590 0.01379 0.00000 -0.02217 -0.02217 2.73373 R10 2.28703 0.00111 0.00000 -0.00030 -0.00030 2.28674 R11 2.60754 -0.00080 0.00000 0.00504 0.00504 2.61259 R12 2.28983 -0.00188 0.00000 0.00471 0.00471 2.29454 R13 2.61593 0.00184 0.00000 0.00142 0.00142 2.61735 R14 2.74561 0.00004 0.00000 -0.00137 -0.00137 2.74424 R15 2.74621 0.00084 0.00000 0.00327 0.00327 2.74948 R16 2.06733 -0.00006 0.00000 -0.00069 -0.00069 2.06664 R17 2.06943 -0.00009 0.00000 -0.00023 -0.00023 2.06920 R18 2.07162 0.00090 0.00000 0.00253 0.00253 2.07414 R19 2.06930 0.00004 0.00000 0.00065 0.00065 2.06996 R20 2.06747 -0.00001 0.00000 0.00036 0.00036 2.06783 R21 2.07026 0.00004 0.00000 0.00004 0.00004 2.07029 A1 2.10075 -0.00240 0.00000 -0.07140 -0.07580 2.02495 A2 2.06249 -0.00638 0.00000 -0.01396 -0.01900 2.04350 A3 2.11955 0.00937 0.00000 0.08050 0.07585 2.19540 A4 2.13180 0.01111 0.00000 -0.08400 -0.08552 2.04628 A5 1.86798 -0.02496 0.00000 0.12769 0.12638 1.99436 A6 2.24539 0.01766 0.00000 -0.02027 -0.02129 2.22411 A7 2.24330 0.01309 0.00000 -0.10138 -0.11362 2.12968 A8 1.87849 -0.02941 0.00000 0.09893 0.08600 1.96449 A9 2.13567 0.01465 0.00000 -0.06422 -0.07935 2.05632 A10 2.07957 -0.00326 0.00000 -0.08535 -0.09049 1.98908 A11 2.16739 0.01095 0.00000 0.10397 0.09858 2.26597 A12 2.03598 -0.00726 0.00000 -0.02291 -0.02875 2.00723 A13 2.24050 0.00355 0.00000 0.01433 0.01421 2.25471 A14 1.91546 -0.00240 0.00000 -0.01530 -0.01541 1.90005 A15 2.12711 -0.00121 0.00000 0.00056 0.00045 2.12755 A16 2.22004 -0.00261 0.00000 -0.01571 -0.01618 2.20386 A17 1.94825 0.00249 0.00000 0.01279 0.01231 1.96056 A18 2.11486 0.00017 0.00000 0.00335 0.00286 2.11771 A19 2.03385 0.00138 0.00000 0.00574 0.00574 2.03959 A20 2.01933 -0.00119 0.00000 -0.00545 -0.00545 2.01388 A21 1.79023 0.00005 0.00000 -0.00070 -0.00070 1.78953 A22 1.92219 -0.00025 0.00000 -0.00361 -0.00361 1.91857 A23 1.89782 -0.00071 0.00000 0.00159 0.00158 1.89940 A24 1.95744 0.00006 0.00000 0.00070 0.00070 1.95814 A25 1.95981 0.00099 0.00000 0.00763 0.00762 1.96743 A26 1.93078 -0.00019 0.00000 -0.00536 -0.00537 1.92541 A27 1.79164 -0.00012 0.00000 -0.00071 -0.00071 1.79093 A28 1.89333 0.00011 0.00000 0.00089 0.00089 1.89422 A29 1.92848 0.00000 0.00000 0.00087 0.00087 1.92935 A30 1.95542 -0.00020 0.00000 -0.00225 -0.00225 1.95318 A31 1.95521 -0.00007 0.00000 -0.00125 -0.00125 1.95396 A32 1.93412 0.00026 0.00000 0.00231 0.00230 1.93643 D1 -1.90158 0.00759 0.00000 -0.32830 -0.32762 -2.22920 D2 1.50953 -0.00788 0.00000 -0.41006 -0.40746 1.10207 D3 1.27073 -0.01553 0.00000 -0.13845 -0.14106 1.12967 D4 -1.60135 -0.03101 0.00000 -0.22021 -0.22089 -1.82224 D5 -0.81123 -0.00783 0.00000 0.15221 0.15347 -0.65777 D6 2.31372 -0.01220 0.00000 0.12398 0.12514 2.43886 D7 2.30029 0.01487 0.00000 -0.03464 -0.03581 2.26449 D8 -0.85794 0.01050 0.00000 -0.06288 -0.06414 -0.92207 D9 -2.94558 0.00952 0.00000 0.34879 0.34597 -2.59961 D10 -0.04500 0.00273 0.00000 0.03852 0.04327 -0.00173 D11 0.48887 -0.00522 0.00000 0.27057 0.26582 0.75468 D12 -2.89374 -0.01200 0.00000 -0.03970 -0.03688 -2.93062 D13 -1.54371 0.00231 0.00000 0.12978 0.12831 -1.41540 D14 1.57270 0.02341 0.00000 -0.08115 -0.07888 1.49382 D15 1.37499 -0.00369 0.00000 -0.16542 -0.16769 1.20730 D16 -1.79179 0.01742 0.00000 -0.37635 -0.37488 -2.16667 D17 3.10679 -0.01230 0.00000 0.16153 0.16302 -3.01337 D18 -0.04349 -0.00563 0.00000 0.21959 0.22082 0.17733 D19 -0.05941 0.00837 0.00000 -0.04547 -0.04671 -0.10612 D20 3.07349 0.01503 0.00000 0.01259 0.01109 3.08459 D21 3.12333 0.00198 0.00000 0.02000 0.01989 -3.13996 D22 -0.03362 -0.00200 0.00000 -0.00590 -0.00580 -0.03942 D23 -3.07369 -0.00426 0.00000 -0.10525 -0.10550 3.10399 D24 0.05982 0.00193 0.00000 -0.05131 -0.05106 0.00876 D25 2.88051 -0.00010 0.00000 -0.01409 -0.01409 2.86642 D26 -1.33067 -0.00034 0.00000 -0.01663 -0.01663 -1.34729 D27 0.79277 0.00004 0.00000 -0.01266 -0.01265 0.78011 D28 -2.99936 -0.00002 0.00000 -0.01571 -0.01571 -3.01507 D29 -0.91274 -0.00003 0.00000 -0.01695 -0.01695 -0.92969 D30 1.20554 -0.00087 0.00000 -0.02479 -0.02479 1.18074 Item Value Threshold Converged? Maximum Force 0.031007 0.000450 NO RMS Force 0.009910 0.000300 NO Maximum Displacement 1.793284 0.001800 NO RMS Displacement 0.578068 0.001200 NO Predicted change in Energy= 5.358103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886604 1.341536 0.485189 2 1 0 -0.544270 1.766257 1.425971 3 6 0 -0.479594 2.038427 -0.708037 4 1 0 -1.266589 2.314945 -1.421653 5 6 0 0.832608 2.062149 -0.905100 6 1 0 1.329470 2.897846 -1.412994 7 6 0 1.559185 1.379366 0.132793 8 1 0 1.711416 1.976039 1.033127 9 6 0 -1.480683 0.011384 0.534726 10 6 0 1.884380 -0.023844 0.266898 11 8 0 -1.167589 -0.941065 1.212318 12 8 0 -2.570077 -0.023600 -0.315779 13 8 0 2.395234 -0.553743 1.232591 14 8 0 1.603026 -0.741576 -0.883772 15 6 0 1.950753 -2.153659 -0.838844 16 1 0 1.771851 -2.474993 -1.868768 17 1 0 2.999127 -2.270663 -0.545266 18 1 0 1.294482 -2.657284 -0.117476 19 6 0 -3.297504 -1.277705 -0.398979 20 1 0 -4.237476 -0.977883 -0.874797 21 1 0 -2.726079 -1.970361 -1.024346 22 1 0 -3.459505 -1.695244 0.600847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087497 0.000000 3 C 1.440522 2.152266 0.000000 4 H 2.174388 2.988606 1.097758 0.000000 5 C 2.325484 2.723461 1.327129 2.176548 0.000000 6 H 3.306990 3.584846 2.123271 2.660709 1.096913 7 C 2.471334 2.499303 2.301733 3.358066 1.439210 8 H 2.729933 2.299229 2.799298 3.874186 2.129893 9 C 1.457631 2.179625 2.579833 3.029794 3.410286 10 C 3.096815 3.232066 3.285093 4.271972 2.613651 11 O 2.412040 2.786354 3.610882 4.189177 4.183723 12 O 2.310677 3.215770 2.962421 2.896693 4.034342 13 O 3.862791 3.749731 4.330130 5.355683 3.722152 14 O 3.523020 4.029271 3.478018 4.226859 2.907727 15 C 4.692552 5.169165 4.847399 5.537091 4.362072 16 H 5.212906 5.848755 5.175641 5.689951 4.732494 17 H 5.404510 5.721728 5.540420 6.323938 4.857628 18 H 4.594660 5.032986 5.054286 5.743085 4.806945 19 C 3.668054 4.491820 4.362667 4.251778 5.335599 20 H 4.296232 5.144279 4.821577 4.468550 5.911723 21 H 4.078116 4.972591 4.606205 4.544426 5.379555 22 H 3.981863 4.600154 4.953115 4.998100 5.899840 6 7 8 9 10 6 H 0.000000 7 C 2.178992 0.000000 8 H 2.641803 1.090777 0.000000 9 C 4.474621 3.357636 3.781238 0.000000 10 C 3.415587 1.446629 2.148617 3.375888 0.000000 11 O 5.278712 3.739662 4.102472 1.210090 3.324098 12 O 4.994516 4.384100 4.914192 1.382521 4.492404 13 O 4.477549 2.376015 2.628153 3.978583 1.214219 14 O 3.687859 2.352387 3.327414 3.476830 1.385042 15 C 5.121849 3.685060 4.540480 4.283557 2.400663 16 H 5.410252 4.348282 5.313787 4.747403 3.252978 17 H 5.500381 3.981949 4.709990 5.142258 2.636374 18 H 5.704301 4.053054 4.792223 3.904958 2.725936 19 C 6.314455 5.561496 6.142236 2.415450 5.372847 20 H 6.804544 6.338228 6.910509 3.250433 6.300062 21 H 6.348067 5.560856 6.284793 2.812300 5.168420 22 H 6.934429 5.904198 6.356383 2.613942 5.609118 11 12 13 14 15 11 O 0.000000 12 O 2.267993 0.000000 13 O 3.583872 5.228080 0.000000 14 O 3.479899 4.272341 2.267569 0.000000 15 C 3.924500 5.024803 2.654833 1.454960 0.000000 16 H 4.526183 5.222398 3.701113 2.000863 1.093620 17 H 4.713645 6.009824 2.544263 2.098044 1.094973 18 H 3.282613 4.680858 2.731157 2.086227 1.097589 19 C 2.691866 1.452189 5.966022 4.953550 5.339005 20 H 3.712359 2.000844 6.972362 5.845288 6.299041 21 H 2.913933 2.077566 5.773077 4.502313 4.684097 22 H 2.489089 2.103730 5.998342 5.361231 5.617272 16 17 18 19 20 16 H 0.000000 17 H 1.816484 0.000000 18 H 1.824318 1.799526 0.000000 19 C 5.412222 6.376122 4.803001 0.000000 20 H 6.272267 7.358553 5.830650 1.095373 0.000000 21 H 4.604245 5.753058 4.178419 1.094250 1.814304 22 H 5.837302 6.584725 4.903254 1.095552 1.815866 21 22 21 H 0.000000 22 H 1.804122 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 -0.854376 1.343037 0.579080 2 1 0 -0.503669 1.717608 1.537908 3 6 0 -0.434554 2.085983 -0.581472 4 1 0 -1.216376 2.409852 -1.280711 5 6 0 0.877793 2.093702 -0.778846 6 1 0 1.390341 2.942172 -1.248539 7 6 0 1.591565 1.350363 0.225795 8 1 0 1.755473 1.902150 1.152326 9 6 0 -1.473723 0.023574 0.568369 10 6 0 1.889960 -0.063459 0.295092 11 8 0 -1.178632 -0.964713 1.201242 12 8 0 -2.563883 0.048357 -0.281513 13 8 0 2.390943 -0.646684 1.234876 14 8 0 1.594555 -0.722226 -0.886899 15 6 0 1.915277 -2.141253 -0.907119 16 1 0 1.729914 -2.411596 -1.950460 17 1 0 2.961328 -2.291541 -0.620490 18 1 0 1.249763 -2.664804 -0.208772 19 6 0 -3.315148 -1.186530 -0.421176 20 1 0 -4.249391 -0.847367 -0.881612 21 1 0 -2.757268 -1.860569 -1.078310 22 1 0 -3.484741 -1.646277 0.558674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2502074 0.7012750 0.5552743 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 422.9957022116 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972504 0.005940 0.050921 -0.227172 Ang= 26.93 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) = -0.984839007228E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9975 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 0.056763368 -0.003228355 -0.000708393 2 1 -0.004132469 -0.000382704 0.006184542 3 6 -0.065231636 -0.027801594 -0.017499027 4 1 0.002905724 0.001689138 -0.000123352 5 6 0.044184251 0.040343048 0.013630442 6 1 0.003586108 -0.007301904 -0.009346687 7 6 -0.043632967 -0.003583023 0.016666333 8 1 0.024508266 0.006050579 -0.002448396 9 6 -0.022831858 -0.000287839 -0.001563913 10 6 0.000823536 -0.008089684 -0.003250215 11 8 0.001782696 0.003516362 -0.002057422 12 8 0.000728128 -0.002016823 -0.000117953 13 8 0.000110076 -0.000703075 -0.000414793 14 8 0.001273338 0.001699387 0.001468028 15 6 -0.000987357 0.000333811 0.000979334 16 1 -0.000324143 -0.000196664 0.000125486 17 1 0.000088772 -0.000053304 -0.000152011 18 1 0.000250588 0.000169046 -0.000964547 19 6 0.000035743 0.000048479 -0.000579581 20 1 -0.000035615 -0.000160971 0.000061827 21 1 -0.000012916 -0.000066523 0.000161371 22 1 0.000148366 0.000022614 -0.000051072 ------------------------------------------------------------------- Cartesian Forces: Max 0.065231636 RMS 0.015583043 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 0.033918241 RMS 0.008620948 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 --- -0.06015 -0.01391 0.00024 0.00043 0.00085 Eigenvalues --- 0.00152 0.00271 0.01485 0.01548 0.01796 Eigenvalues --- 0.02634 0.04792 0.05065 0.06005 0.06012 Eigenvalues --- 0.06033 0.06047 0.06426 0.07958 0.08093 Eigenvalues --- 0.08572 0.08858 0.11185 0.11390 0.11613 Eigenvalues --- 0.12638 0.13478 0.13782 0.14256 0.14282 Eigenvalues --- 0.14845 0.14857 0.14885 0.15834 0.16955 Eigenvalues --- 0.17932 0.18686 0.21606 0.21837 0.25867 Eigenvalues --- 0.25895 0.26280 0.26317 0.26712 0.26974 Eigenvalues --- 0.27688 0.27711 0.28002 0.28182 0.35982 Eigenvalues --- 0.36456 0.39278 0.39399 0.49309 0.49883 Eigenvalues --- 0.50959 0.51657 0.79184 0.91387 0.91866 Eigenvectors required to have negative eigenvalues: A8 D14 A5 D16 D1 1 -0.35681 0.34323 -0.32485 0.29568 0.28604 D2 D17 D6 D18 D7 1 0.24709 -0.20216 -0.19589 -0.18867 0.18646 RFO step: Lambda0=1.677812496D-02 Lambda=-5.15435050D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17050700 RMS(Int)= 0.06325568 Iteration 2 RMS(Cart)= 0.17060408 RMS(Int)= 0.00770978 Iteration 3 RMS(Cart)= 0.02239557 RMS(Int)= 0.00100617 Iteration 4 RMS(Cart)= 0.00021949 RMS(Int)= 0.00100241 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00100241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00390 0.00000 0.02204 0.02204 2.07711 R2 2.72219 -0.00683 0.00000 -0.03393 -0.03393 2.68826 R3 2.75452 0.00712 0.00000 0.02552 0.02552 2.78004 R4 2.07446 -0.00158 0.00000 -0.00523 -0.00523 2.06923 R5 2.50791 0.02764 0.00000 0.06837 0.06837 2.57628 R6 2.07286 0.00039 0.00000 0.00158 0.00158 2.07445 R7 2.71971 0.00170 0.00000 0.00024 0.00024 2.71996 R8 2.06127 0.00471 0.00000 0.00861 0.00861 2.06988 R9 2.73373 0.00671 0.00000 0.03184 0.03184 2.76557 R10 2.28674 -0.00346 0.00000 -0.00343 -0.00343 2.28331 R11 2.61259 -0.00030 0.00000 -0.00647 -0.00647 2.60611 R12 2.29454 0.00002 0.00000 -0.00120 -0.00120 2.29334 R13 2.61735 -0.00228 0.00000 -0.00273 -0.00273 2.61462 R14 2.74424 0.00009 0.00000 0.00114 0.00114 2.74538 R15 2.74948 -0.00048 0.00000 -0.00195 -0.00195 2.74753 R16 2.06664 -0.00001 0.00000 0.00007 0.00007 2.06671 R17 2.06920 0.00005 0.00000 -0.00013 -0.00013 2.06907 R18 2.07414 -0.00086 0.00000 -0.00235 -0.00235 2.07179 R19 2.06996 -0.00004 0.00000 -0.00007 -0.00007 2.06989 R20 2.06783 -0.00006 0.00000 -0.00045 -0.00045 2.06738 R21 2.07029 -0.00008 0.00000 0.00033 0.00033 2.07062 A1 2.02495 0.00849 0.00000 0.04662 0.04557 2.07051 A2 2.04350 -0.00016 0.00000 -0.03242 -0.03300 2.01050 A3 2.19540 -0.00660 0.00000 -0.02743 -0.02821 2.16719 A4 2.04628 0.01820 0.00000 0.04420 0.04384 2.09012 A5 1.99436 -0.03392 0.00000 -0.04182 -0.04222 1.95214 A6 2.22411 0.01561 0.00000 0.00741 0.00696 2.23107 A7 2.12968 0.02299 0.00000 0.09413 0.09253 2.22221 A8 1.96449 -0.02733 0.00000 -0.00153 -0.00444 1.96006 A9 2.05632 0.00939 0.00000 -0.02634 -0.03025 2.02608 A10 1.98908 0.01236 0.00000 0.09122 0.09025 2.07933 A11 2.26597 -0.01236 0.00000 -0.07812 -0.07870 2.18727 A12 2.00723 0.00187 0.00000 -0.02459 -0.02490 1.98233 A13 2.25471 -0.00522 0.00000 -0.03693 -0.03707 2.21765 A14 1.90005 0.00513 0.00000 0.03179 0.03166 1.93171 A15 2.12755 0.00019 0.00000 0.00631 0.00618 2.13373 A16 2.20386 0.00244 0.00000 0.00320 0.00315 2.20702 A17 1.96056 -0.00296 0.00000 -0.00268 -0.00273 1.95783 A18 2.11771 0.00054 0.00000 -0.00131 -0.00136 2.11636 A19 2.03959 -0.00023 0.00000 -0.00349 -0.00349 2.03610 A20 2.01388 0.00122 0.00000 0.00375 0.00375 2.01763 A21 1.78953 -0.00001 0.00000 -0.00063 -0.00063 1.78890 A22 1.91857 0.00021 0.00000 -0.00073 -0.00073 1.91784 A23 1.89940 0.00019 0.00000 0.00278 0.00278 1.90218 A24 1.95814 0.00000 0.00000 0.00074 0.00074 1.95888 A25 1.96743 -0.00058 0.00000 -0.00281 -0.00281 1.96462 A26 1.92541 0.00020 0.00000 0.00068 0.00068 1.92609 A27 1.79093 0.00034 0.00000 0.00125 0.00125 1.79218 A28 1.89422 0.00008 0.00000 0.00011 0.00011 1.89432 A29 1.92935 -0.00023 0.00000 -0.00017 -0.00017 1.92918 A30 1.95318 0.00001 0.00000 0.00053 0.00053 1.95370 A31 1.95396 -0.00002 0.00000 -0.00063 -0.00063 1.95333 A32 1.93643 -0.00015 0.00000 -0.00091 -0.00091 1.93552 D1 -2.22920 -0.00121 0.00000 -0.41159 -0.41209 -2.64129 D2 1.10207 -0.00240 0.00000 -0.46193 -0.46289 0.63918 D3 1.12967 -0.01098 0.00000 -0.33522 -0.33427 0.79541 D4 -1.82224 -0.01217 0.00000 -0.38556 -0.38507 -2.20731 D5 -0.65777 -0.00644 0.00000 0.05619 0.05549 -0.60227 D6 2.43886 -0.00374 0.00000 0.08676 0.08575 2.52461 D7 2.26449 0.00437 0.00000 -0.01216 -0.01116 2.25333 D8 -0.92207 0.00706 0.00000 0.01841 0.01910 -0.90297 D9 -2.59961 -0.00978 0.00000 0.04831 0.04583 -2.55378 D10 -0.00173 0.00115 0.00000 0.16088 0.16299 0.16126 D11 0.75468 -0.01057 0.00000 -0.01201 -0.01412 0.74056 D12 -2.93062 0.00036 0.00000 0.10056 0.10304 -2.82758 D13 -1.41540 -0.02437 0.00000 -0.42864 -0.42556 -1.84096 D14 1.49382 -0.01333 0.00000 -0.49097 -0.48998 1.00384 D15 1.20730 -0.00867 0.00000 -0.28073 -0.28173 0.92558 D16 -2.16667 0.00237 0.00000 -0.34306 -0.34614 -2.51281 D17 -3.01337 -0.00590 0.00000 0.10580 0.10462 -2.90876 D18 0.17733 -0.00643 0.00000 0.12409 0.12293 0.30026 D19 -0.10612 0.00633 0.00000 0.05534 0.05650 -0.04962 D20 3.08459 0.00581 0.00000 0.07363 0.07481 -3.12379 D21 -3.13996 -0.00161 0.00000 -0.01532 -0.01565 3.12757 D22 -0.03942 0.00067 0.00000 0.01119 0.01152 -0.02790 D23 3.10399 0.00131 0.00000 -0.03301 -0.03299 3.07100 D24 0.00876 0.00075 0.00000 -0.01589 -0.01591 -0.00715 D25 2.86642 -0.00006 0.00000 -0.01359 -0.01359 2.85282 D26 -1.34729 0.00016 0.00000 -0.01232 -0.01232 -1.35961 D27 0.78011 -0.00012 0.00000 -0.01348 -0.01348 0.76663 D28 -3.01507 -0.00026 0.00000 -0.01788 -0.01788 -3.03295 D29 -0.92969 -0.00017 0.00000 -0.01770 -0.01770 -0.94739 D30 1.18074 0.00033 0.00000 -0.01558 -0.01557 1.16517 Item Value Threshold Converged? Maximum Force 0.033918 0.000450 NO RMS Force 0.008621 0.000300 NO Maximum Displacement 0.888467 0.001800 NO RMS Displacement 0.312730 0.001200 NO Predicted change in Energy=-4.579612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679373 1.137133 0.390374 2 1 0 -0.159116 1.400676 1.322057 3 6 0 -0.395886 1.887612 -0.784405 4 1 0 -1.163331 1.997049 -1.557745 5 6 0 0.918225 2.243776 -0.854164 6 1 0 1.336543 3.164308 -1.281584 7 6 0 1.714040 1.596067 0.155216 8 1 0 2.057395 2.177162 1.017879 9 6 0 -1.338517 -0.178073 0.391686 10 6 0 1.833555 0.149105 0.339030 11 8 0 -0.959081 -1.182215 0.946355 12 8 0 -2.510712 -0.136061 -0.333639 13 8 0 2.305302 -0.418868 1.302172 14 8 0 1.413428 -0.555341 -0.775238 15 6 0 1.585782 -1.997480 -0.708609 16 1 0 1.301694 -2.316519 -1.715382 17 1 0 2.628554 -2.237587 -0.476687 18 1 0 0.920630 -2.400893 0.063919 19 6 0 -3.260853 -1.376265 -0.432580 20 1 0 -4.247331 -1.034863 -0.764350 21 1 0 -2.778126 -2.016270 -1.177042 22 1 0 -3.307261 -1.876120 0.541385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099161 0.000000 3 C 1.422564 2.174936 0.000000 4 H 2.183767 3.107631 1.094990 0.000000 5 C 2.307781 2.570490 1.363308 2.211058 0.000000 6 H 3.311918 3.482289 2.208721 2.772747 1.097751 7 C 2.448335 2.215492 2.328019 3.372579 1.439339 8 H 2.994214 2.368200 3.057884 4.127876 2.192417 9 C 1.471135 2.179226 2.557107 2.926111 3.537001 10 C 2.700674 2.550198 3.042189 3.999247 2.578601 11 O 2.401401 2.729913 3.568831 4.052154 4.301576 12 O 2.344999 3.260812 2.961575 2.804287 4.206207 13 O 3.487234 3.063412 4.119475 5.103646 3.696409 14 O 2.933076 3.270710 3.040020 3.710351 2.843679 15 C 4.020509 4.326169 4.361959 4.922897 4.295936 16 H 4.504059 5.017723 4.628522 4.970721 4.656719 17 H 4.804468 4.923773 5.124372 5.786123 4.811478 18 H 3.896692 4.147372 4.565538 5.129774 4.734536 19 C 3.695736 4.517846 4.357145 4.128540 5.545009 20 H 4.333737 5.196003 4.834758 4.396933 6.118865 21 H 4.099452 4.977975 4.590155 4.342721 5.649358 22 H 4.001037 4.610603 4.939585 4.899410 6.064308 6 7 8 9 10 6 H 0.000000 7 C 2.160158 0.000000 8 H 2.604154 1.095332 0.000000 9 C 4.596443 3.538586 4.179888 0.000000 10 C 3.459026 1.463478 2.150339 3.189335 0.000000 11 O 5.396838 3.935775 4.515491 1.208276 3.152787 12 O 5.156782 4.592142 5.295772 1.379095 4.405276 13 O 4.522548 2.392710 2.623291 3.763560 1.213582 14 O 3.754742 2.363190 3.331147 3.012847 1.383598 15 C 5.199468 3.698138 4.542116 3.615580 2.401409 16 H 5.498078 4.356317 5.313659 3.997926 3.253120 17 H 5.612274 3.991558 4.695738 4.553386 2.644563 18 H 5.740629 4.075968 4.812573 3.186237 2.722427 19 C 6.517182 5.824931 6.558539 2.410489 5.373558 20 H 7.005727 6.580679 7.296781 3.245259 6.292567 21 H 6.616631 5.916371 6.766448 2.812890 5.315536 22 H 7.091829 6.117080 6.740599 2.604175 5.529057 11 12 13 14 15 11 O 0.000000 12 O 2.267241 0.000000 13 O 3.371275 5.094099 0.000000 14 O 2.997607 3.971105 2.264883 0.000000 15 C 3.143229 4.515168 2.655742 1.453929 0.000000 16 H 3.671865 4.604134 3.703233 1.999526 1.093656 17 H 4.001248 5.554181 2.564481 2.096572 1.094903 18 H 2.407734 4.130572 2.716433 2.086407 1.096343 19 C 2.690218 1.452793 5.908304 4.758176 4.894076 20 H 3.709557 2.002299 6.898330 5.681043 5.912271 21 H 2.917772 2.077986 5.877026 4.457004 4.389018 22 H 2.481826 2.104273 5.848354 5.075713 5.051642 16 17 18 19 20 16 H 0.000000 17 H 1.816908 0.000000 18 H 1.821604 1.798868 0.000000 19 C 4.831822 5.952222 4.333726 0.000000 20 H 5.773975 6.986207 5.409241 1.095338 0.000000 21 H 4.126124 5.456342 3.920296 1.094009 1.814397 22 H 5.150672 6.033327 4.287007 1.095726 1.815595 21 22 21 H 0.000000 22 H 1.803501 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 -0.346012 1.215507 0.613759 2 1 0 0.274260 1.220061 1.521171 3 6 0 0.057128 2.015201 -0.491527 4 1 0 -0.696969 2.410110 -1.180285 5 6 0 1.412861 2.038620 -0.633119 6 1 0 2.030370 2.872653 -0.991070 7 6 0 2.068475 1.089780 0.228025 8 1 0 2.596134 1.452071 1.116885 9 6 0 -1.320598 0.116927 0.526913 10 6 0 1.821044 -0.352568 0.241403 11 8 0 -1.183123 -1.012362 0.934022 12 8 0 -2.479939 0.541823 -0.087330 13 8 0 2.182050 -1.138222 1.092993 14 8 0 1.173917 -0.782060 -0.903633 15 6 0 0.972356 -2.217996 -1.010265 16 1 0 0.561563 -2.325091 -2.018166 17 1 0 1.929082 -2.737890 -0.895382 18 1 0 0.268607 -2.538099 -0.232936 19 6 0 -3.528428 -0.449295 -0.257522 20 1 0 -4.410163 0.166556 -0.464969 21 1 0 -3.267901 -1.089033 -1.105883 22 1 0 -3.649176 -1.041836 0.656223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3526961 0.7594295 0.5865546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6213580290 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992934 -0.041130 -0.027928 0.107752 Ang= -13.63 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) = -0.133492046942 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9966 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 0.021737094 0.011122791 -0.026422870 2 1 -0.008710715 -0.001605514 0.004137867 3 6 -0.056255443 -0.050233275 0.010295756 4 1 0.004282018 -0.000537767 -0.000194778 5 6 0.067049856 0.025934017 0.048363902 6 1 -0.004876880 -0.004499956 -0.004691993 7 6 -0.035067620 0.013474378 -0.017479603 8 1 0.021103002 0.003446316 -0.012845646 9 6 -0.017425353 0.009028470 0.001128093 10 6 0.004531467 -0.006072400 0.000469702 11 8 -0.000627053 -0.001502473 0.000129273 12 8 0.000831477 -0.000395567 -0.000015257 13 8 0.000276696 0.001317038 -0.001315075 14 8 0.004166488 0.001268827 -0.001497602 15 6 0.000658627 -0.000856620 -0.000334051 16 1 -0.000137800 -0.000018519 0.000183249 17 1 -0.000094918 0.000061461 -0.000227716 18 1 -0.001351662 0.000127977 0.000677995 19 6 -0.000170176 -0.000014354 -0.000479464 20 1 0.000021208 -0.000076966 0.000054784 21 1 0.000011978 -0.000001989 0.000086587 22 1 0.000047709 0.000034126 -0.000023153 ------------------------------------------------------------------- Cartesian Forces: Max 0.067049856 RMS 0.016325950 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 0.062578966 RMS 0.013328008 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 --- -0.10744 0.00023 0.00043 0.00083 0.00133 Eigenvalues --- 0.00261 0.01038 0.01492 0.01594 0.02009 Eigenvalues --- 0.02606 0.04800 0.05065 0.06007 0.06012 Eigenvalues --- 0.06035 0.06047 0.07144 0.07986 0.08051 Eigenvalues --- 0.08795 0.08846 0.11190 0.11390 0.11651 Eigenvalues --- 0.12628 0.13472 0.13787 0.14262 0.14288 Eigenvalues --- 0.14845 0.14878 0.14887 0.15867 0.16979 Eigenvalues --- 0.17976 0.21402 0.21720 0.22535 0.25868 Eigenvalues --- 0.25895 0.26280 0.26319 0.26714 0.26989 Eigenvalues --- 0.27692 0.27711 0.28176 0.28848 0.35979 Eigenvalues --- 0.36456 0.39277 0.39396 0.49300 0.49887 Eigenvalues --- 0.50960 0.51643 0.79813 0.91392 0.91866 Eigenvectors required to have negative eigenvalues: D14 A8 D1 A5 D2 1 -0.39503 0.34909 -0.31482 0.31332 -0.30964 D16 A6 D17 D18 R2 1 -0.30579 -0.18025 0.16397 0.16138 -0.15510 RFO step: Lambda0=2.620594542D-02 Lambda=-4.49183656D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18211321 RMS(Int)= 0.01162673 Iteration 2 RMS(Cart)= 0.02855340 RMS(Int)= 0.00461442 Iteration 3 RMS(Cart)= 0.00043284 RMS(Int)= 0.00461204 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00461204 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00461204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07711 -0.00100 0.00000 0.00192 0.00192 2.07904 R2 2.68826 -0.02557 0.00000 -0.01432 -0.01432 2.67393 R3 2.78004 0.00143 0.00000 0.02154 0.02154 2.80158 R4 2.06923 -0.00292 0.00000 -0.02378 -0.02378 2.04546 R5 2.57628 0.06258 0.00000 0.04369 0.04369 2.61997 R6 2.07445 -0.00381 0.00000 -0.02703 -0.02703 2.04742 R7 2.71996 -0.03171 0.00000 -0.03851 -0.03851 2.68144 R8 2.06988 -0.00167 0.00000 0.00820 0.00820 2.07808 R9 2.76557 0.00453 0.00000 0.03011 0.03011 2.79568 R10 2.28331 0.00111 0.00000 -0.00070 -0.00070 2.28261 R11 2.60611 -0.00045 0.00000 -0.00057 -0.00057 2.60554 R12 2.29334 -0.00155 0.00000 -0.00573 -0.00573 2.28761 R13 2.61462 -0.00032 0.00000 -0.00784 -0.00784 2.60678 R14 2.74538 0.00012 0.00000 0.00043 0.00043 2.74581 R15 2.74753 0.00058 0.00000 0.00330 0.00330 2.75083 R16 2.06671 -0.00013 0.00000 -0.00013 -0.00013 2.06658 R17 2.06907 -0.00015 0.00000 -0.00105 -0.00105 2.06802 R18 2.07179 0.00125 0.00000 0.00333 0.00333 2.07512 R19 2.06989 -0.00006 0.00000 -0.00031 -0.00031 2.06958 R20 2.06738 -0.00005 0.00000 -0.00009 -0.00009 2.06729 R21 2.07062 -0.00004 0.00000 -0.00009 -0.00009 2.07053 A1 2.07051 0.01048 0.00000 0.08345 0.06731 2.13782 A2 2.01050 -0.00070 0.00000 0.00235 -0.01341 1.99709 A3 2.16719 -0.00641 0.00000 -0.00398 -0.01989 2.14730 A4 2.09012 -0.02070 0.00000 0.06788 0.06727 2.15739 A5 1.95214 0.04743 0.00000 -0.08814 -0.08877 1.86337 A6 2.23107 -0.02510 0.00000 0.02916 0.02850 2.25956 A7 2.22221 -0.02497 0.00000 0.00394 0.00165 2.22386 A8 1.96006 0.05007 0.00000 -0.07460 -0.07631 1.88375 A9 2.02608 -0.01711 0.00000 0.11294 0.11167 2.13775 A10 2.07933 -0.00118 0.00000 0.01266 -0.00435 2.07498 A11 2.18727 0.00551 0.00000 0.06020 0.04320 2.23047 A12 1.98233 -0.00048 0.00000 0.01110 -0.00592 1.97641 A13 2.21765 0.00174 0.00000 0.01932 0.01932 2.23696 A14 1.93171 -0.00074 0.00000 -0.01405 -0.01406 1.91765 A15 2.13373 -0.00099 0.00000 -0.00536 -0.00536 2.12837 A16 2.20702 -0.00057 0.00000 -0.00766 -0.00769 2.19932 A17 1.95783 -0.00023 0.00000 -0.00396 -0.00401 1.95383 A18 2.11636 0.00067 0.00000 0.01065 0.01060 2.12696 A19 2.03610 0.00039 0.00000 0.00163 0.00163 2.03772 A20 2.01763 0.00016 0.00000 0.00265 0.00265 2.02028 A21 1.78890 0.00008 0.00000 -0.00027 -0.00027 1.78862 A22 1.91784 0.00030 0.00000 0.00142 0.00142 1.91927 A23 1.90218 -0.00115 0.00000 -0.00563 -0.00563 1.89654 A24 1.95888 0.00009 0.00000 0.00069 0.00069 1.95956 A25 1.96462 -0.00009 0.00000 -0.00200 -0.00201 1.96262 A26 1.92609 0.00067 0.00000 0.00513 0.00513 1.93122 A27 1.79218 0.00014 0.00000 0.00028 0.00028 1.79246 A28 1.89432 0.00001 0.00000 -0.00029 -0.00029 1.89404 A29 1.92918 -0.00011 0.00000 -0.00032 -0.00032 1.92887 A30 1.95370 0.00003 0.00000 0.00026 0.00026 1.95396 A31 1.95333 -0.00002 0.00000 0.00023 0.00023 1.95356 A32 1.93552 -0.00004 0.00000 -0.00017 -0.00017 1.93535 D1 -2.64129 0.00401 0.00000 0.22016 0.22383 -2.41746 D2 0.63918 -0.00561 0.00000 0.15627 0.15941 0.79859 D3 0.79541 -0.00994 0.00000 -0.11819 -0.12133 0.67407 D4 -2.20731 -0.01956 0.00000 -0.18209 -0.18575 -2.39306 D5 -0.60227 -0.00755 0.00000 -0.17098 -0.16696 -0.76923 D6 2.52461 -0.00668 0.00000 -0.17770 -0.17371 2.35090 D7 2.25333 0.00772 0.00000 0.16940 0.16541 2.41873 D8 -0.90297 0.00860 0.00000 0.16268 0.15865 -0.74432 D9 -2.55378 -0.00115 0.00000 -0.05829 -0.05740 -2.61118 D10 0.16126 0.01920 0.00000 0.08064 0.07931 0.24057 D11 0.74056 -0.01292 0.00000 -0.13114 -0.12982 0.61075 D12 -2.82758 0.00743 0.00000 0.00778 0.00690 -2.82068 D13 -1.84096 -0.02064 0.00000 -0.19092 -0.19204 -2.03300 D14 1.00384 -0.00452 0.00000 0.16590 0.16418 1.16802 D15 0.92558 -0.00721 0.00000 -0.09116 -0.08943 0.83614 D16 -2.51281 0.00891 0.00000 0.26566 0.26679 -2.24602 D17 -2.90876 -0.00697 0.00000 -0.17396 -0.17385 -3.08260 D18 0.30026 -0.00480 0.00000 -0.15790 -0.15785 0.14241 D19 -0.04962 0.00820 0.00000 0.16529 0.16523 0.11561 D20 -3.12379 0.01037 0.00000 0.18135 0.18123 -2.94255 D21 3.12757 -0.00073 0.00000 0.00459 0.00454 3.13211 D22 -0.02790 0.00012 0.00000 -0.00151 -0.00147 -0.02937 D23 3.07100 0.00091 0.00000 0.02336 0.02330 3.09430 D24 -0.00715 0.00300 0.00000 0.03924 0.03931 0.03216 D25 2.85282 -0.00003 0.00000 0.00237 0.00237 2.85519 D26 -1.35961 0.00008 0.00000 0.00269 0.00269 -1.35693 D27 0.76663 -0.00004 0.00000 0.00209 0.00209 0.76873 D28 -3.03295 -0.00022 0.00000 0.00170 0.00170 -3.03125 D29 -0.94739 0.00007 0.00000 0.00300 0.00300 -0.94439 D30 1.16517 0.00035 0.00000 0.00666 0.00665 1.17182 Item Value Threshold Converged? Maximum Force 0.062579 0.000450 NO RMS Force 0.013328 0.000300 NO Maximum Displacement 0.692494 0.001800 NO RMS Displacement 0.205037 0.001200 NO Predicted change in Energy=-1.507259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662344 1.117459 0.377925 2 1 0 -0.333881 1.521611 1.347030 3 6 0 -0.425354 1.788508 -0.845068 4 1 0 -1.156595 1.861793 -1.639753 5 6 0 0.897182 2.203974 -0.823466 6 1 0 1.320616 3.077919 -1.303861 7 6 0 1.550791 1.525977 0.237930 8 1 0 1.952196 2.113582 1.076307 9 6 0 -1.423670 -0.151386 0.469174 10 6 0 1.839089 0.079132 0.348287 11 8 0 -1.179052 -1.121675 1.145735 12 8 0 -2.536802 -0.089479 -0.342103 13 8 0 2.349024 -0.474721 1.296257 14 8 0 1.552612 -0.594291 -0.821036 15 6 0 1.863824 -2.016306 -0.824486 16 1 0 1.668147 -2.298540 -1.862750 17 1 0 2.909988 -2.170554 -0.542808 18 1 0 1.193683 -2.524412 -0.118388 19 6 0 -3.388140 -1.266502 -0.375435 20 1 0 -4.314540 -0.881245 -0.814483 21 1 0 -2.915476 -2.019289 -1.013130 22 1 0 -3.545735 -1.655223 0.636775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100178 0.000000 3 C 1.414985 2.210179 0.000000 4 H 2.206658 3.116641 1.082408 0.000000 5 C 2.248550 2.586926 1.386427 2.236384 0.000000 6 H 3.256369 3.490942 2.218442 2.779993 1.083446 7 C 2.254874 2.186804 2.268691 3.311858 1.418959 8 H 2.883716 2.376945 3.074101 4.135814 2.174939 9 C 1.482535 2.181098 2.546969 2.927762 3.550351 10 C 2.708537 2.792854 3.077948 4.013017 2.602912 11 O 2.422858 2.782409 3.605624 4.081731 4.387305 12 O 2.342804 3.209617 2.870196 2.719620 4.157389 13 O 3.527990 3.344533 4.171888 5.135057 3.711668 14 O 3.045263 3.568811 3.096879 3.747326 2.874002 15 C 4.200928 4.697047 4.440425 4.982694 4.329568 16 H 4.703282 5.376278 4.703445 5.033614 4.684777 17 H 4.941693 5.265573 5.185561 5.830970 4.823552 18 H 4.117571 4.566313 4.663757 5.203572 4.789853 19 C 3.698754 4.479839 4.281559 4.045309 5.532533 20 H 4.330726 5.127524 4.717445 4.263560 6.056460 21 H 4.104975 4.977245 4.552831 4.306869 5.692828 22 H 4.008580 4.573046 4.877697 4.822860 6.063433 6 7 8 9 10 6 H 0.000000 7 C 2.199686 0.000000 8 H 2.644623 1.099673 0.000000 9 C 4.593818 3.422636 4.110372 0.000000 10 C 3.462821 1.479411 2.163746 3.273125 0.000000 11 O 5.466758 3.909759 4.502935 1.207905 3.344702 12 O 5.083017 4.433346 5.197736 1.378792 4.433226 13 O 4.521004 2.400005 2.627768 3.875801 1.210551 14 O 3.711073 2.370011 3.330489 3.273997 1.379451 15 C 5.145483 3.711400 4.547175 3.994884 2.401430 16 H 5.416590 4.365039 5.309008 4.428032 3.251342 17 H 5.536403 4.015135 4.678966 4.886894 2.646121 18 H 5.727789 4.081684 4.849086 3.581483 2.722641 19 C 6.473666 5.706768 6.484729 2.411637 5.445955 20 H 6.904307 6.426851 7.198337 3.246167 6.335733 21 H 6.634043 5.837946 6.718675 2.812788 5.372403 22 H 7.060459 6.021105 6.680144 2.606296 5.664587 11 12 13 14 15 11 O 0.000000 12 O 2.263311 0.000000 13 O 3.590060 5.167585 0.000000 14 O 3.407097 4.148195 2.265281 0.000000 15 C 3.733795 4.828133 2.666356 1.455675 0.000000 16 H 4.306104 4.987376 3.710692 2.000745 1.093589 17 H 4.546600 5.834268 2.563726 2.098686 1.094347 18 H 3.032416 4.460434 2.745409 2.085165 1.098105 19 C 2.686076 1.453022 6.027979 5.006142 5.324188 20 H 3.705611 2.002596 7.001684 5.874169 6.281771 21 H 2.912315 2.077941 5.952640 4.693754 4.783023 22 H 2.478892 2.104211 6.047867 5.407766 5.615069 16 17 18 19 20 16 H 0.000000 17 H 1.816809 0.000000 18 H 1.821793 1.803067 0.000000 19 C 5.370591 6.364883 4.758310 0.000000 20 H 6.236997 7.343700 5.790084 1.095173 0.000000 21 H 4.670057 5.846377 4.235670 1.093962 1.814383 22 H 5.817736 6.582807 4.877279 1.095678 1.815559 21 22 21 H 0.000000 22 H 1.803319 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 -0.471660 1.171861 0.540635 2 1 0 -0.062566 1.422651 1.530655 3 6 0 -0.166508 1.921578 -0.619963 4 1 0 -0.897656 2.182047 -1.374408 5 6 0 1.203576 2.133605 -0.610283 6 1 0 1.741666 2.980018 -1.020036 7 6 0 1.773639 1.262474 0.353878 8 1 0 2.279196 1.696320 1.228789 9 6 0 -1.412576 0.026182 0.538416 10 6 0 1.843819 -0.214681 0.312101 11 8 0 -1.300084 -1.033239 1.107631 12 8 0 -2.523278 0.333320 -0.218600 13 8 0 2.287766 -0.931001 1.181141 14 8 0 1.430852 -0.716220 -0.904780 15 6 0 1.524626 -2.160744 -1.058235 16 1 0 1.263401 -2.304082 -2.110448 17 1 0 2.542301 -2.495037 -0.834224 18 1 0 0.803214 -2.633873 -0.378860 19 6 0 -3.542406 -0.696111 -0.332279 20 1 0 -4.410845 -0.136149 -0.695130 21 1 0 -3.204003 -1.441457 -1.058017 22 1 0 -3.731814 -1.158298 0.642922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3232054 0.7101168 0.5695184 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 426.4059008217 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998506 0.012270 0.019758 -0.049442 Ang= 6.26 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) = -0.144355597482 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 0.001834080 -0.000077606 -0.009211992 2 1 -0.005387344 -0.001898738 -0.000484400 3 6 -0.014409033 -0.021754508 0.007057309 4 1 0.002101172 -0.002300389 -0.001702568 5 6 0.015170551 0.012749311 0.020044134 6 1 -0.000725493 -0.001070734 -0.001312615 7 6 -0.005068956 0.001145066 -0.003967616 8 1 0.012834617 -0.000268383 -0.008162422 9 6 -0.005849452 0.007765834 -0.000070476 10 6 -0.001416523 0.005564637 -0.001098728 11 8 0.000900358 -0.000087581 -0.000346987 12 8 -0.000362415 -0.000098416 -0.000764016 13 8 -0.000084142 -0.000296920 0.000381069 14 8 0.001432533 0.000424371 -0.000858792 15 6 -0.001428751 0.000147603 0.001330987 16 1 -0.000130412 -0.000064093 -0.000052375 17 1 0.000081467 -0.000038709 -0.000025056 18 1 0.000448411 0.000082557 -0.000670463 19 6 -0.000133751 0.000120510 -0.000227410 20 1 0.000032577 -0.000027679 0.000052444 21 1 0.000071688 0.000004361 0.000104468 22 1 0.000088818 -0.000020495 -0.000014493 ------------------------------------------------------------------- Cartesian Forces: Max 0.021754508 RMS 0.005606583 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 0.032998216 RMS 0.007457329 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 --- -0.07378 0.00024 0.00043 0.00083 0.00144 Eigenvalues --- 0.00312 0.01152 0.01498 0.01593 0.02626 Eigenvalues --- 0.02751 0.04820 0.05069 0.06008 0.06012 Eigenvalues --- 0.06036 0.06047 0.07145 0.08583 0.08668 Eigenvalues --- 0.08845 0.09417 0.11196 0.11392 0.11633 Eigenvalues --- 0.12689 0.13415 0.13817 0.14260 0.14290 Eigenvalues --- 0.14848 0.14884 0.14930 0.15904 0.16974 Eigenvalues --- 0.17987 0.20943 0.21665 0.22006 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26716 0.26988 Eigenvalues --- 0.27690 0.27711 0.28179 0.28447 0.35991 Eigenvalues --- 0.36484 0.39410 0.39456 0.49321 0.49900 Eigenvalues --- 0.50966 0.51656 0.79622 0.91391 0.91866 Eigenvectors required to have negative eigenvalues: D14 D2 D1 A8 D16 1 -0.41822 -0.34694 -0.32406 0.30482 -0.27123 D13 A5 A7 A6 D4 1 -0.26260 0.25266 -0.16088 -0.15983 -0.15847 RFO step: Lambda0=1.784372034D-02 Lambda=-1.85095265D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10855600 RMS(Int)= 0.01382535 Iteration 2 RMS(Cart)= 0.02901418 RMS(Int)= 0.00278696 Iteration 3 RMS(Cart)= 0.00056209 RMS(Int)= 0.00276453 Iteration 4 RMS(Cart)= 0.00000322 RMS(Int)= 0.00276453 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00276453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07904 -0.00273 0.00000 -0.01868 -0.01868 2.06035 R2 2.67393 -0.01069 0.00000 0.01398 0.01398 2.68792 R3 2.80158 -0.00393 0.00000 -0.00108 -0.00108 2.80050 R4 2.04546 -0.00033 0.00000 -0.00570 -0.00570 2.03975 R5 2.61997 0.02573 0.00000 -0.00665 -0.00665 2.61332 R6 2.04742 -0.00057 0.00000 -0.01797 -0.01797 2.02944 R7 2.68144 -0.00994 0.00000 0.03406 0.03406 2.71550 R8 2.07808 -0.00168 0.00000 -0.00894 -0.00894 2.06914 R9 2.79568 -0.00598 0.00000 -0.01351 -0.01351 2.78217 R10 2.28261 0.00006 0.00000 0.00035 0.00035 2.28296 R11 2.60554 0.00074 0.00000 0.00349 0.00349 2.60903 R12 2.28761 0.00040 0.00000 0.00040 0.00040 2.28801 R13 2.60678 -0.00012 0.00000 0.00282 0.00282 2.60960 R14 2.74581 -0.00009 0.00000 -0.00054 -0.00054 2.74527 R15 2.75083 -0.00035 0.00000 -0.00254 -0.00254 2.74829 R16 2.06658 0.00009 0.00000 0.00152 0.00152 2.06810 R17 2.06802 0.00008 0.00000 0.00173 0.00173 2.06975 R18 2.07512 -0.00074 0.00000 -0.00649 -0.00649 2.06863 R19 2.06958 -0.00006 0.00000 -0.00047 -0.00047 2.06911 R20 2.06729 -0.00003 0.00000 0.00005 0.00005 2.06734 R21 2.07053 -0.00002 0.00000 -0.00001 -0.00001 2.07052 A1 2.13782 0.00680 0.00000 0.04295 0.03134 2.16916 A2 1.99709 -0.00053 0.00000 -0.00912 -0.01916 1.97794 A3 2.14730 -0.00653 0.00000 -0.04483 -0.05519 2.09211 A4 2.15739 -0.01510 0.00000 0.00623 0.00621 2.16360 A5 1.86337 0.03300 0.00000 -0.01974 -0.01976 1.84361 A6 2.25956 -0.01762 0.00000 0.01267 0.01265 2.27221 A7 2.22386 -0.01298 0.00000 0.05817 0.05780 2.28166 A8 1.88375 0.02939 0.00000 -0.07604 -0.07650 1.80725 A9 2.13775 -0.01268 0.00000 0.03348 0.03294 2.17068 A10 2.07498 0.00221 0.00000 0.01904 0.00981 2.08480 A11 2.23047 -0.00254 0.00000 -0.03738 -0.04616 2.18431 A12 1.97641 0.00003 0.00000 0.00659 -0.00231 1.97409 A13 2.23696 -0.00076 0.00000 0.00484 0.00481 2.24177 A14 1.91765 0.00024 0.00000 -0.00518 -0.00521 1.91245 A15 2.12837 0.00054 0.00000 0.00008 0.00005 2.12842 A16 2.19932 0.00051 0.00000 0.00638 0.00631 2.20563 A17 1.95383 -0.00069 0.00000 0.00104 0.00096 1.95479 A18 2.12696 0.00022 0.00000 -0.00572 -0.00581 2.12115 A19 2.03772 -0.00007 0.00000 -0.00129 -0.00129 2.03644 A20 2.02028 -0.00022 0.00000 -0.00175 -0.00175 2.01853 A21 1.78862 -0.00010 0.00000 -0.00115 -0.00116 1.78747 A22 1.91927 0.00003 0.00000 -0.00019 -0.00020 1.91907 A23 1.89654 0.00043 0.00000 0.00870 0.00870 1.90524 A24 1.95956 -0.00002 0.00000 -0.00216 -0.00217 1.95740 A25 1.96262 -0.00028 0.00000 -0.00024 -0.00024 1.96237 A26 1.93122 -0.00004 0.00000 -0.00417 -0.00417 1.92705 A27 1.79246 0.00009 0.00000 0.00044 0.00044 1.79290 A28 1.89404 -0.00008 0.00000 -0.00098 -0.00098 1.89305 A29 1.92887 -0.00008 0.00000 -0.00029 -0.00029 1.92858 A30 1.95396 0.00009 0.00000 0.00076 0.00076 1.95473 A31 1.95356 0.00004 0.00000 0.00094 0.00094 1.95451 A32 1.93535 -0.00006 0.00000 -0.00085 -0.00085 1.93450 D1 -2.41746 0.00205 0.00000 0.27861 0.27995 -2.13751 D2 0.79859 -0.00107 0.00000 0.28901 0.29031 1.08890 D3 0.67407 -0.00457 0.00000 -0.00435 -0.00564 0.66843 D4 -2.39306 -0.00768 0.00000 0.00606 0.00472 -2.38834 D5 -0.76923 -0.00350 0.00000 -0.15420 -0.15114 -0.92037 D6 2.35090 -0.00250 0.00000 -0.16821 -0.16517 2.18573 D7 2.41873 0.00242 0.00000 0.10643 0.10338 2.52212 D8 -0.74432 0.00341 0.00000 0.09242 0.08936 -0.65496 D9 -2.61118 -0.00194 0.00000 -0.04528 -0.04556 -2.65675 D10 0.24057 0.01110 0.00000 0.01455 0.01479 0.25537 D11 0.61075 -0.00566 0.00000 -0.03355 -0.03379 0.57695 D12 -2.82068 0.00738 0.00000 0.02628 0.02656 -2.79412 D13 -2.03300 -0.01614 0.00000 -0.10414 -0.10382 -2.13682 D14 1.16802 -0.00937 0.00000 0.15801 0.15816 1.32618 D15 0.83614 -0.00444 0.00000 -0.04161 -0.04176 0.79438 D16 -2.24602 0.00233 0.00000 0.22053 0.22022 -2.02581 D17 -3.08260 -0.00250 0.00000 -0.20102 -0.19988 3.00070 D18 0.14241 -0.00304 0.00000 -0.22370 -0.22262 -0.08021 D19 0.11561 0.00389 0.00000 0.04830 0.04722 0.16283 D20 -2.94255 0.00335 0.00000 0.02562 0.02448 -2.91807 D21 3.13211 -0.00056 0.00000 0.00704 0.00702 3.13913 D22 -0.02937 0.00034 0.00000 -0.00587 -0.00585 -0.03522 D23 3.09430 0.00149 0.00000 0.03194 0.03188 3.12618 D24 0.03216 0.00095 0.00000 0.00970 0.00976 0.04191 D25 2.85519 -0.00002 0.00000 0.00467 0.00467 2.85986 D26 -1.35693 0.00010 0.00000 0.00533 0.00533 -1.35160 D27 0.76873 -0.00008 0.00000 0.00346 0.00346 0.77219 D28 -3.03125 -0.00003 0.00000 -0.00208 -0.00208 -3.03333 D29 -0.94439 -0.00010 0.00000 -0.00531 -0.00531 -0.94970 D30 1.17182 0.00015 0.00000 -0.00507 -0.00507 1.16675 Item Value Threshold Converged? Maximum Force 0.032998 0.000450 NO RMS Force 0.007457 0.000300 NO Maximum Displacement 0.433306 0.001800 NO RMS Displacement 0.129875 0.001200 NO Predicted change in Energy=-8.814398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640836 1.170386 0.447827 2 1 0 -0.563177 1.704179 1.395333 3 6 0 -0.419139 1.762917 -0.826118 4 1 0 -1.149392 1.774980 -1.620895 5 6 0 0.901062 2.174588 -0.820932 6 1 0 1.388606 2.971679 -1.350350 7 6 0 1.462966 1.489143 0.310152 8 1 0 1.931961 2.068505 1.112196 9 6 0 -1.399505 -0.098578 0.549630 10 6 0 1.819249 0.061056 0.344610 11 8 0 -1.228276 -1.016678 1.315957 12 8 0 -2.428828 -0.097217 -0.370513 13 8 0 2.416112 -0.508907 1.230526 14 8 0 1.457161 -0.590664 -0.817780 15 6 0 1.791106 -2.004904 -0.876878 16 1 0 1.521296 -2.267616 -1.904438 17 1 0 2.859695 -2.145110 -0.681797 18 1 0 1.193595 -2.546433 -0.136589 19 6 0 -3.274350 -1.278036 -0.405124 20 1 0 -4.150715 -0.930923 -0.962221 21 1 0 -2.739653 -2.071623 -0.935342 22 1 0 -3.533378 -1.594412 0.611395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090292 0.000000 3 C 1.422385 2.226891 0.000000 4 H 2.214446 3.073482 1.079391 0.000000 5 C 2.235089 2.697613 1.382907 2.236960 0.000000 6 H 3.255263 3.599277 2.236933 2.818993 1.073935 7 C 2.132262 2.308488 2.215487 3.261144 1.436983 8 H 2.804869 2.537443 3.062372 4.129247 2.193397 9 C 1.481962 2.159767 2.513755 2.878186 3.512597 10 C 2.700608 3.078933 3.045869 3.951402 2.582358 11 O 2.425280 2.802093 3.601297 4.052737 4.391418 12 O 2.339532 3.137498 2.776063 2.589504 4.056124 13 O 3.574573 3.714980 4.174879 5.104856 3.702026 14 O 3.017391 3.774380 3.009970 3.610455 2.820616 15 C 4.213270 4.945997 4.368550 4.846401 4.273577 16 H 4.693380 5.568544 4.601441 4.853407 4.614310 17 H 4.951998 5.554057 5.103358 5.685226 4.745039 18 H 4.185860 4.847756 4.652619 5.134916 4.779325 19 C 3.695631 4.414262 4.192476 3.913368 5.433928 20 H 4.327006 5.037088 4.604341 4.094350 5.931662 21 H 4.102293 4.942244 4.483348 4.218443 5.594480 22 H 4.004705 4.507478 4.799644 4.692474 5.993428 6 7 8 9 10 6 H 0.000000 7 C 2.227265 0.000000 8 H 2.678636 1.094939 0.000000 9 C 4.561795 3.282065 4.013901 0.000000 10 C 3.395596 1.472262 2.152148 3.229225 0.000000 11 O 5.464820 3.812291 4.421196 1.208091 3.375268 12 O 4.995098 4.257452 5.089721 1.380641 4.310755 13 O 4.453220 2.397453 2.625158 3.897553 1.210764 14 O 3.602585 2.365980 3.319853 3.205075 1.380941 15 C 5.015233 3.704737 4.535296 3.981080 2.400212 16 H 5.270184 4.361313 5.298176 4.388423 3.251109 17 H 5.365874 4.017786 4.672649 4.883185 2.646358 18 H 5.653390 4.069154 4.837593 3.631399 2.724334 19 C 6.379396 5.532726 6.372383 2.411995 5.319776 20 H 6.787122 6.244122 7.092159 3.247714 6.191308 21 H 6.530670 5.647328 6.569403 2.809634 5.193283 22 H 6.994538 5.878989 6.598310 2.606673 5.609132 11 12 13 14 15 11 O 0.000000 12 O 2.265152 0.000000 13 O 3.680583 5.119204 0.000000 14 O 3.456284 3.942645 2.263146 0.000000 15 C 3.860282 4.658703 2.658908 1.454333 0.000000 16 H 4.415420 4.760991 3.704288 1.999276 1.094392 17 H 4.687845 5.679722 2.555564 2.098069 1.095262 18 H 3.211775 4.378964 2.741362 2.087707 1.094670 19 C 2.686419 1.452735 5.970617 4.798954 5.139040 20 H 3.706494 2.002518 6.936098 5.620046 6.038705 21 H 2.909556 2.076999 5.806460 4.452001 4.531627 22 H 2.478644 2.103751 6.079315 5.287299 5.543788 16 17 18 19 20 16 H 0.000000 17 H 1.816913 0.000000 18 H 1.819455 1.798389 0.000000 19 C 5.121077 6.201200 4.652255 0.000000 20 H 5.903070 7.120305 5.643863 1.094925 0.000000 21 H 4.374156 5.605567 4.041520 1.093990 1.814667 22 H 5.686154 6.545762 4.879558 1.095674 1.815927 21 22 21 H 0.000000 22 H 1.802810 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 -0.452274 1.225869 0.560290 2 1 0 -0.280313 1.673041 1.539679 3 6 0 -0.169865 1.870715 -0.675670 4 1 0 -0.904954 2.045295 -1.446547 5 6 0 1.196125 2.086322 -0.679881 6 1 0 1.784926 2.840949 -1.166900 7 6 0 1.672651 1.247144 0.384837 8 1 0 2.235687 1.693385 1.211125 9 6 0 -1.385875 0.075515 0.596156 10 6 0 1.817466 -0.216104 0.310746 11 8 0 -1.336370 -0.910611 1.292280 12 8 0 -2.420637 0.291699 -0.291932 13 8 0 2.340931 -0.928640 1.137926 14 8 0 1.343043 -0.723138 -0.882920 15 6 0 1.466072 -2.162742 -1.048717 16 1 0 1.142110 -2.308899 -2.083792 17 1 0 2.506182 -2.469240 -0.894352 18 1 0 0.809614 -2.664532 -0.330684 19 6 0 -3.429788 -0.749291 -0.383555 20 1 0 -4.256206 -0.240152 -0.890181 21 1 0 -3.026296 -1.571270 -0.982186 22 1 0 -3.713560 -1.097619 0.615766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3144938 0.7288596 0.5926468 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 428.2369973157 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.014316 -0.000465 -0.000113 Ang= 1.64 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) = -0.146504676518 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 0.016149219 -0.002884908 0.003842413 2 1 -0.000815118 0.002570705 0.000162488 3 6 0.005907010 0.005180629 -0.010970486 4 1 0.000717660 -0.000315818 -0.001614606 5 6 -0.009574538 0.004218990 0.010194528 6 1 -0.000063477 -0.001288933 -0.003373177 7 6 -0.016604820 -0.002453811 0.003159902 8 1 0.004554727 0.000354559 -0.002230569 9 6 -0.002593303 -0.001147510 0.001958527 10 6 0.001419186 -0.002800173 -0.000495186 11 8 0.000143685 -0.000237039 -0.000801462 12 8 0.000332070 -0.000103399 0.000010231 13 8 -0.000403559 -0.000089446 0.000314688 14 8 0.001365689 -0.000551085 -0.000209990 15 6 0.000205698 -0.000166854 -0.000277731 16 1 -0.000100697 -0.000087677 0.000119090 17 1 -0.000050666 0.000074573 -0.000155855 18 1 -0.000586236 -0.000113641 0.000228599 19 6 0.000017838 -0.000095152 0.000101372 20 1 -0.000022515 0.000040038 0.000004580 21 1 0.000010522 -0.000048694 0.000028652 22 1 -0.000008375 -0.000055351 0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.016604820 RMS 0.003981881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024553299 RMS 0.004756229 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 --- -0.12888 0.00024 0.00043 0.00089 0.00132 Eigenvalues --- 0.00419 0.01137 0.01497 0.01600 0.02490 Eigenvalues --- 0.02783 0.04822 0.05080 0.06009 0.06012 Eigenvalues --- 0.06037 0.06047 0.07557 0.08798 0.08823 Eigenvalues --- 0.09209 0.09692 0.11200 0.11397 0.11649 Eigenvalues --- 0.12854 0.13624 0.13909 0.14267 0.14292 Eigenvalues --- 0.14851 0.14884 0.14993 0.15954 0.17001 Eigenvalues --- 0.17999 0.21484 0.21757 0.23124 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26717 0.26988 Eigenvalues --- 0.27695 0.27711 0.28179 0.29146 0.35997 Eigenvalues --- 0.36495 0.39436 0.39519 0.49325 0.49907 Eigenvalues --- 0.50967 0.51658 0.80021 0.91393 0.91866 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D1 A5 1 -0.37802 -0.34922 0.33055 -0.32454 0.30795 D16 D18 A6 A7 D17 1 -0.28514 0.18270 -0.17824 -0.17242 0.17144 RFO step: Lambda0=3.438537360D-03 Lambda=-7.69464842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06887663 RMS(Int)= 0.00327057 Iteration 2 RMS(Cart)= 0.00513646 RMS(Int)= 0.00096773 Iteration 3 RMS(Cart)= 0.00001682 RMS(Int)= 0.00096768 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00096768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06035 0.00134 0.00000 0.00524 0.00524 2.06559 R2 2.68792 0.00351 0.00000 -0.00374 -0.00374 2.68418 R3 2.80050 0.00259 0.00000 0.00824 0.00824 2.80874 R4 2.03975 0.00070 0.00000 -0.00276 -0.00276 2.03699 R5 2.61332 -0.01978 0.00000 0.00720 0.00720 2.62051 R6 2.02944 0.00068 0.00000 0.00184 0.00184 2.03129 R7 2.71550 -0.00085 0.00000 -0.03161 -0.03161 2.68389 R8 2.06914 0.00050 0.00000 0.00530 0.00530 2.07443 R9 2.78217 0.00406 0.00000 0.01423 0.01423 2.79640 R10 2.28296 -0.00031 0.00000 -0.00128 -0.00128 2.28168 R11 2.60903 -0.00035 0.00000 0.00114 0.00114 2.61017 R12 2.28801 0.00007 0.00000 -0.00135 -0.00135 2.28667 R13 2.60960 0.00043 0.00000 -0.00084 -0.00084 2.60876 R14 2.74527 0.00013 0.00000 0.00018 0.00018 2.74545 R15 2.74829 0.00017 0.00000 0.00116 0.00116 2.74945 R16 2.06810 -0.00007 0.00000 -0.00039 -0.00039 2.06771 R17 2.06975 -0.00009 0.00000 -0.00077 -0.00077 2.06898 R18 2.06863 0.00053 0.00000 0.00278 0.00278 2.07141 R19 2.06911 0.00003 0.00000 0.00004 0.00004 2.06915 R20 2.06734 0.00003 0.00000 -0.00008 -0.00008 2.06726 R21 2.07052 0.00002 0.00000 0.00010 0.00010 2.07063 A1 2.16916 -0.00311 0.00000 -0.00647 -0.00723 2.16193 A2 1.97794 0.00017 0.00000 -0.00969 -0.01044 1.96750 A3 2.09211 0.00271 0.00000 -0.00344 -0.00416 2.08795 A4 2.16360 0.01350 0.00000 0.03484 0.03386 2.19746 A5 1.84361 -0.02455 0.00000 -0.04434 -0.04522 1.79839 A6 2.27221 0.01087 0.00000 0.00328 0.00251 2.27472 A7 2.28166 0.00772 0.00000 -0.01963 -0.02354 2.25813 A8 1.80725 -0.01748 0.00000 0.00620 0.00251 1.80976 A9 2.17068 0.01025 0.00000 0.04572 0.04223 2.21292 A10 2.08480 -0.00068 0.00000 -0.01395 -0.01493 2.06987 A11 2.18431 0.00095 0.00000 0.01826 0.01736 2.20167 A12 1.97409 -0.00083 0.00000 -0.02623 -0.02715 1.94695 A13 2.24177 0.00022 0.00000 0.00849 0.00847 2.25024 A14 1.91245 0.00033 0.00000 -0.00456 -0.00457 1.90787 A15 2.12842 -0.00054 0.00000 -0.00364 -0.00365 2.12477 A16 2.20563 -0.00062 0.00000 -0.00941 -0.00941 2.19622 A17 1.95479 0.00118 0.00000 0.00800 0.00799 1.96278 A18 2.12115 -0.00054 0.00000 0.00105 0.00105 2.12220 A19 2.03644 -0.00037 0.00000 -0.00027 -0.00027 2.03617 A20 2.01853 0.00072 0.00000 0.00105 0.00105 2.01958 A21 1.78747 0.00009 0.00000 0.00024 0.00023 1.78770 A22 1.91907 0.00006 0.00000 0.00061 0.00061 1.91968 A23 1.90524 -0.00035 0.00000 -0.00426 -0.00426 1.90098 A24 1.95740 0.00002 0.00000 0.00063 0.00063 1.95803 A25 1.96237 -0.00016 0.00000 -0.00203 -0.00204 1.96033 A26 1.92705 0.00032 0.00000 0.00429 0.00430 1.93134 A27 1.79290 -0.00005 0.00000 0.00007 0.00007 1.79298 A28 1.89305 0.00003 0.00000 0.00018 0.00018 1.89324 A29 1.92858 0.00006 0.00000 0.00026 0.00026 1.92884 A30 1.95473 0.00003 0.00000 0.00059 0.00059 1.95531 A31 1.95451 -0.00001 0.00000 -0.00032 -0.00032 1.95418 A32 1.93450 -0.00006 0.00000 -0.00069 -0.00069 1.93380 D1 -2.13751 -0.00043 0.00000 -0.12682 -0.12725 -2.26476 D2 1.08890 0.00133 0.00000 -0.05654 -0.05620 1.03269 D3 0.66843 -0.00122 0.00000 -0.20127 -0.20160 0.46683 D4 -2.38834 0.00054 0.00000 -0.13098 -0.13056 -2.51890 D5 -0.92037 -0.00119 0.00000 -0.06370 -0.06363 -0.98400 D6 2.18573 -0.00059 0.00000 -0.05466 -0.05456 2.13117 D7 2.52212 0.00019 0.00000 0.00259 0.00250 2.52461 D8 -0.65496 0.00080 0.00000 0.01164 0.01156 -0.64340 D9 -2.65675 -0.00284 0.00000 -0.08206 -0.07984 -2.73658 D10 0.25537 0.00007 0.00000 0.07982 0.07844 0.33381 D11 0.57695 -0.00092 0.00000 -0.00761 -0.00624 0.57071 D12 -2.79412 0.00199 0.00000 0.15426 0.15204 -2.64208 D13 -2.13682 -0.00415 0.00000 -0.19760 -0.19958 -2.33641 D14 1.32618 -0.00178 0.00000 -0.10685 -0.10885 1.21733 D15 0.79438 -0.00158 0.00000 -0.05990 -0.05791 0.73647 D16 -2.02581 0.00080 0.00000 0.03084 0.03283 -1.99298 D17 3.00070 -0.00034 0.00000 0.04244 0.04260 3.04330 D18 -0.08021 -0.00070 0.00000 0.04902 0.04917 -0.03104 D19 0.16283 0.00191 0.00000 0.12683 0.12668 0.28951 D20 -2.91807 0.00155 0.00000 0.13340 0.13324 -2.78483 D21 3.13913 -0.00025 0.00000 0.00234 0.00237 3.14150 D22 -0.03522 0.00032 0.00000 0.01099 0.01096 -0.02426 D23 3.12618 0.00097 0.00000 0.03314 0.03313 -3.12388 D24 0.04191 0.00064 0.00000 0.03979 0.03980 0.08172 D25 2.85986 -0.00002 0.00000 -0.00311 -0.00311 2.85675 D26 -1.35160 0.00001 0.00000 -0.00232 -0.00232 -1.35391 D27 0.77219 -0.00001 0.00000 -0.00289 -0.00289 0.76929 D28 -3.03333 -0.00015 0.00000 -0.00598 -0.00598 -3.03931 D29 -0.94970 -0.00005 0.00000 -0.00484 -0.00484 -0.95454 D30 1.16675 0.00015 0.00000 -0.00186 -0.00186 1.16488 Item Value Threshold Converged? Maximum Force 0.024553 0.000450 NO RMS Force 0.004756 0.000300 NO Maximum Displacement 0.316823 0.001800 NO RMS Displacement 0.068235 0.001200 NO Predicted change in Energy=-2.844456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603980 1.121403 0.428430 2 1 0 -0.551032 1.676031 1.368839 3 6 0 -0.402661 1.708449 -0.849224 4 1 0 -1.055136 1.607325 -1.701271 5 6 0 0.882391 2.221710 -0.758763 6 1 0 1.340659 3.015850 -1.319800 7 6 0 1.451081 1.513682 0.333214 8 1 0 2.006566 2.078237 1.093313 9 6 0 -1.393603 -0.132428 0.544860 10 6 0 1.812299 0.078752 0.349956 11 8 0 -1.235934 -1.060937 1.300411 12 8 0 -2.434900 -0.102398 -0.362128 13 8 0 2.383453 -0.497552 1.247664 14 8 0 1.499813 -0.557601 -0.834600 15 6 0 1.804714 -1.979279 -0.886977 16 1 0 1.579262 -2.230272 -1.927850 17 1 0 2.858461 -2.145397 -0.640537 18 1 0 1.154371 -2.508475 -0.180911 19 6 0 -3.314200 -1.258716 -0.383778 20 1 0 -4.189021 -0.886453 -0.926929 21 1 0 -2.810565 -2.067166 -0.921811 22 1 0 -3.566478 -1.568432 0.636542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093062 0.000000 3 C 1.420406 2.223256 0.000000 4 H 2.230536 3.111980 1.077931 0.000000 5 C 2.197590 2.622814 1.386715 2.240492 0.000000 6 H 3.229065 3.549985 2.229328 2.805227 1.074910 7 C 2.094331 2.259941 2.207363 3.229400 1.420255 8 H 2.858767 2.603649 3.116820 4.171987 2.171299 9 C 1.486322 2.158563 2.512821 2.861189 3.524422 10 C 2.632809 3.028985 2.999998 3.842688 2.585779 11 O 2.433582 2.822192 3.603439 4.020249 4.416251 12 O 2.339859 3.115769 2.765217 2.572976 4.069793 13 O 3.495270 3.653812 4.126235 4.995060 3.697746 14 O 2.973255 3.748362 2.958818 3.459160 2.848076 15 C 4.140813 4.898932 4.298054 4.658921 4.302956 16 H 4.642448 5.537645 4.539270 4.660315 4.655378 17 H 4.878849 5.501412 5.052781 5.524881 4.794836 18 H 4.079106 4.777051 4.544606 4.912558 4.773106 19 C 3.697289 4.395396 4.183034 3.879865 5.464921 20 H 4.326777 5.007179 4.590870 4.079187 5.950477 21 H 4.105988 4.936000 4.478677 4.146200 5.662064 22 H 4.006858 4.489511 4.791157 4.675215 6.008700 6 7 8 9 10 6 H 0.000000 7 C 2.236327 0.000000 8 H 2.673138 1.097742 0.000000 9 C 4.567801 3.293433 4.092553 0.000000 10 C 3.411316 1.479791 2.142022 3.218756 0.000000 11 O 5.488582 3.845020 4.517865 1.207413 3.390277 12 O 4.989534 4.265684 5.157528 1.381242 4.310288 13 O 4.474739 2.398040 2.607787 3.859197 1.210051 14 O 3.609751 2.378314 3.304737 3.233502 1.380495 15 C 5.035275 3.716813 4.519483 3.961091 2.401157 16 H 5.286630 4.375618 5.279513 4.399223 3.251815 17 H 5.422508 4.039525 4.644463 4.851520 2.649975 18 H 5.643575 4.065724 4.836095 3.558723 2.721844 19 C 6.388723 5.559512 6.451946 2.412382 5.348662 20 H 6.779357 6.257744 7.159334 3.247934 6.211111 21 H 6.574809 5.706065 6.667071 2.811070 5.252926 22 H 6.994491 5.896382 6.675750 2.606126 5.632635 11 12 13 14 15 11 O 0.000000 12 O 2.262820 0.000000 13 O 3.663352 5.095498 0.000000 14 O 3.506555 3.989035 2.262797 0.000000 15 C 3.856626 4.666099 2.662170 1.454949 0.000000 16 H 4.440084 4.805500 3.705797 1.999834 1.094185 17 H 4.659120 5.680759 2.550751 2.098733 1.094856 18 H 3.162790 4.324918 2.755954 2.086276 1.096141 19 C 2.682313 1.452829 5.975302 4.885645 5.193814 20 H 3.703000 2.002669 6.933795 5.699079 6.092678 21 H 2.903486 2.077182 5.843640 4.567904 4.616247 22 H 2.475824 2.104059 6.076342 5.371530 5.598179 16 17 18 19 20 16 H 0.000000 17 H 1.816791 0.000000 18 H 1.819265 1.801945 0.000000 19 C 5.222456 6.241304 4.644478 0.000000 20 H 6.006728 7.164772 5.633767 1.094945 0.000000 21 H 4.506583 5.676538 4.057635 1.093947 1.815007 22 H 5.787294 6.575991 4.882450 1.095728 1.815790 21 22 21 H 0.000000 22 H 1.802389 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 -0.406611 1.178351 0.537578 2 1 0 -0.250519 1.644719 1.513754 3 6 0 -0.134866 1.821358 -0.699454 4 1 0 -0.808848 1.889530 -1.537927 5 6 0 1.216959 2.116701 -0.608249 6 1 0 1.787017 2.868649 -1.123068 7 6 0 1.682903 1.246957 0.413303 8 1 0 2.333676 1.657341 1.196320 9 6 0 -1.384355 0.059913 0.585207 10 6 0 1.810536 -0.224114 0.316146 11 8 0 -1.364770 -0.936424 1.266951 12 8 0 -2.422060 0.322831 -0.287645 13 8 0 2.296799 -0.949834 1.153465 14 8 0 1.381260 -0.711410 -0.902063 15 6 0 1.454301 -2.155293 -1.065592 16 1 0 1.174806 -2.287846 -2.115142 17 1 0 2.471848 -2.504076 -0.861484 18 1 0 0.739325 -2.627037 -0.381640 19 6 0 -3.474983 -0.674960 -0.368114 20 1 0 -4.287813 -0.129008 -0.858163 21 1 0 -3.115722 -1.509701 -0.977096 22 1 0 -3.756906 -1.017366 0.633833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3277357 0.7247461 0.5920099 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 428.5399000027 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004538 0.001959 0.005311 Ang= -0.83 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) = -0.148157214370 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.001648447 -0.000426500 0.001644429 2 1 -0.001241683 0.001481224 0.000582207 3 6 0.003859347 -0.000700097 -0.002154389 4 1 -0.001156295 0.001944379 0.000315677 5 6 -0.003807176 0.000737543 -0.007775070 6 1 0.000227453 0.001489424 0.001600442 7 6 0.001202342 -0.002108370 0.003582178 8 1 0.000787424 -0.000321454 0.000666985 9 6 0.000705949 -0.001277446 0.001051333 10 6 0.000496119 -0.000313278 0.000275170 11 8 0.000355852 -0.000126780 -0.000128946 12 8 0.000107034 0.000242623 -0.000002930 13 8 -0.000217833 -0.000590357 0.000431017 14 8 0.000536644 0.000050377 -0.000273737 15 6 -0.000297265 0.000018677 0.000194358 16 1 -0.000024067 -0.000026757 0.000000459 17 1 0.000016971 -0.000001085 0.000002073 18 1 0.000082112 -0.000005314 -0.000133368 19 6 0.000006894 -0.000051537 0.000109428 20 1 0.000003729 0.000033367 -0.000000291 21 1 0.000008804 -0.000023045 0.000012995 22 1 -0.000003909 -0.000025593 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007775070 RMS 0.001457149 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 0.006326294 RMS 0.001095807 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 --- -0.12544 0.00023 0.00045 0.00054 0.00361 Eigenvalues --- 0.00549 0.01129 0.01499 0.01600 0.02783 Eigenvalues --- 0.03188 0.04821 0.05080 0.06009 0.06012 Eigenvalues --- 0.06037 0.06047 0.07576 0.08740 0.08999 Eigenvalues --- 0.09233 0.09773 0.11239 0.11401 0.11700 Eigenvalues --- 0.12856 0.13623 0.13907 0.14267 0.14292 Eigenvalues --- 0.14851 0.14884 0.15032 0.16057 0.17002 Eigenvalues --- 0.17999 0.21480 0.21755 0.23056 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26717 0.26988 Eigenvalues --- 0.27695 0.27711 0.28182 0.29114 0.35998 Eigenvalues --- 0.36501 0.39462 0.39601 0.49465 0.49918 Eigenvalues --- 0.50973 0.51751 0.80037 0.91394 0.91869 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D1 A5 1 0.38210 0.35024 -0.32430 0.31430 -0.31357 D16 D18 A6 D17 A7 1 0.29587 -0.18560 0.17895 -0.17528 0.17321 RFO step: Lambda0=1.176415046D-04 Lambda=-1.77555497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13763424 RMS(Int)= 0.00859373 Iteration 2 RMS(Cart)= 0.01278761 RMS(Int)= 0.00113354 Iteration 3 RMS(Cart)= 0.00009864 RMS(Int)= 0.00113249 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00113249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06559 0.00119 0.00000 0.00383 0.00383 2.06942 R2 2.68418 0.00325 0.00000 -0.00068 -0.00068 2.68350 R3 2.80874 0.00049 0.00000 0.00363 0.00363 2.81237 R4 2.03699 0.00027 0.00000 -0.00028 -0.00028 2.03671 R5 2.62051 -0.00141 0.00000 0.00301 0.00301 2.62352 R6 2.03129 0.00036 0.00000 -0.00092 -0.00092 2.03037 R7 2.68389 0.00633 0.00000 0.01045 0.01045 2.69434 R8 2.07443 0.00069 0.00000 0.00010 0.00010 2.07453 R9 2.79640 0.00099 0.00000 0.00335 0.00335 2.79975 R10 2.28168 0.00006 0.00000 -0.00166 -0.00166 2.28002 R11 2.61017 -0.00017 0.00000 0.00042 0.00042 2.61059 R12 2.28667 0.00050 0.00000 -0.00049 -0.00049 2.28617 R13 2.60876 0.00009 0.00000 0.00131 0.00131 2.61007 R14 2.74545 0.00004 0.00000 0.00037 0.00037 2.74582 R15 2.74945 -0.00003 0.00000 -0.00072 -0.00072 2.74873 R16 2.06771 0.00001 0.00000 -0.00002 -0.00002 2.06769 R17 2.06898 0.00002 0.00000 0.00012 0.00012 2.06910 R18 2.07141 -0.00013 0.00000 -0.00058 -0.00058 2.07083 R19 2.06915 0.00001 0.00000 0.00008 0.00008 2.06922 R20 2.06726 0.00001 0.00000 0.00000 0.00000 2.06726 R21 2.07063 0.00001 0.00000 -0.00011 -0.00011 2.07052 A1 2.16193 -0.00194 0.00000 -0.01081 -0.01087 2.15106 A2 1.96750 -0.00059 0.00000 -0.00261 -0.00270 1.96480 A3 2.08795 0.00284 0.00000 0.00523 0.00515 2.09309 A4 2.19746 0.00106 0.00000 0.01654 0.01103 2.20848 A5 1.79839 -0.00131 0.00000 0.00827 0.00278 1.80117 A6 2.27472 0.00043 0.00000 0.00404 -0.00143 2.27329 A7 2.25813 0.00183 0.00000 0.01180 0.00962 2.26775 A8 1.80976 -0.00198 0.00000 -0.01062 -0.01265 1.79711 A9 2.21292 0.00010 0.00000 -0.00879 -0.01071 2.20221 A10 2.06987 0.00087 0.00000 0.00349 0.00343 2.07330 A11 2.20167 0.00015 0.00000 -0.00126 -0.00131 2.20036 A12 1.94695 -0.00094 0.00000 -0.00842 -0.00847 1.93848 A13 2.25024 -0.00021 0.00000 0.00615 0.00614 2.25638 A14 1.90787 0.00003 0.00000 -0.00572 -0.00573 1.90214 A15 2.12477 0.00018 0.00000 -0.00024 -0.00025 2.12451 A16 2.19622 0.00048 0.00000 0.00524 0.00524 2.20146 A17 1.96278 -0.00028 0.00000 -0.00582 -0.00582 1.95696 A18 2.12220 -0.00019 0.00000 0.00063 0.00063 2.12283 A19 2.03617 -0.00027 0.00000 -0.00027 -0.00027 2.03590 A20 2.01958 0.00010 0.00000 -0.00034 -0.00034 2.01925 A21 1.78770 0.00000 0.00000 0.00083 0.00083 1.78853 A22 1.91968 -0.00001 0.00000 0.00024 0.00024 1.91992 A23 1.90098 0.00012 0.00000 -0.00018 -0.00018 1.90081 A24 1.95803 -0.00001 0.00000 0.00005 0.00005 1.95808 A25 1.96033 -0.00007 0.00000 -0.00124 -0.00124 1.95909 A26 1.93134 -0.00002 0.00000 0.00035 0.00035 1.93169 A27 1.79298 -0.00005 0.00000 -0.00040 -0.00040 1.79257 A28 1.89324 0.00001 0.00000 0.00093 0.00093 1.89417 A29 1.92884 0.00003 0.00000 -0.00012 -0.00012 1.92872 A30 1.95531 0.00002 0.00000 0.00028 0.00028 1.95559 A31 1.95418 0.00001 0.00000 0.00007 0.00007 1.95425 A32 1.93380 -0.00003 0.00000 -0.00069 -0.00069 1.93311 D1 -2.26476 0.00169 0.00000 0.18172 0.18212 -2.08264 D2 1.03269 0.00057 0.00000 0.00493 0.00447 1.03716 D3 0.46683 0.00252 0.00000 0.15690 0.15736 0.62419 D4 -2.51890 0.00140 0.00000 -0.01989 -0.02029 -2.53919 D5 -0.98400 -0.00010 0.00000 -0.20307 -0.20310 -1.18710 D6 2.13117 0.00000 0.00000 -0.19503 -0.19504 1.93613 D7 2.52461 -0.00043 0.00000 -0.17874 -0.17872 2.34589 D8 -0.64340 -0.00033 0.00000 -0.17070 -0.17067 -0.81407 D9 -2.73658 0.00192 0.00000 0.13991 0.13979 -2.59679 D10 0.33381 0.00113 0.00000 0.02549 0.02467 0.35848 D11 0.57071 0.00066 0.00000 -0.04967 -0.04885 0.52186 D12 -2.64208 -0.00013 0.00000 -0.16409 -0.16397 -2.80605 D13 -2.33641 0.00038 0.00000 -0.06674 -0.06732 -2.40372 D14 1.21733 0.00034 0.00000 -0.04605 -0.04659 1.17074 D15 0.73647 -0.00028 0.00000 -0.17604 -0.17550 0.56097 D16 -1.99298 -0.00032 0.00000 -0.15535 -0.15477 -2.14775 D17 3.04330 0.00073 0.00000 0.15793 0.15796 -3.08192 D18 -0.03104 0.00056 0.00000 0.15705 0.15708 0.12604 D19 0.28951 0.00035 0.00000 0.17512 0.17509 0.46460 D20 -2.78483 0.00018 0.00000 0.17424 0.17421 -2.61062 D21 3.14150 0.00002 0.00000 0.00492 0.00494 -3.13675 D22 -0.02426 0.00010 0.00000 0.01240 0.01239 -0.01187 D23 -3.12388 0.00033 0.00000 0.04255 0.04255 -3.08133 D24 0.08172 0.00014 0.00000 0.04149 0.04150 0.12321 D25 2.85675 0.00000 0.00000 0.00435 0.00435 2.86110 D26 -1.35391 0.00000 0.00000 0.00487 0.00487 -1.34904 D27 0.76929 0.00000 0.00000 0.00454 0.00454 0.77384 D28 -3.03931 0.00000 0.00000 -0.00841 -0.00841 -3.04772 D29 -0.95454 -0.00001 0.00000 -0.00780 -0.00780 -0.96233 D30 1.16488 0.00003 0.00000 -0.00733 -0.00733 1.15755 Item Value Threshold Converged? Maximum Force 0.006326 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.549607 0.001800 NO RMS Displacement 0.140140 0.001200 NO Predicted change in Energy=-1.205804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604119 1.088115 0.362060 2 1 0 -0.609770 1.677898 1.284743 3 6 0 -0.364571 1.650254 -0.919796 4 1 0 -1.040600 1.645156 -1.759183 5 6 0 0.901265 2.205627 -0.790877 6 1 0 1.326999 3.069723 -1.266776 7 6 0 1.444988 1.506703 0.326588 8 1 0 2.011686 2.071177 1.078504 9 6 0 -1.383971 -0.173408 0.485588 10 6 0 1.788606 0.066235 0.371463 11 8 0 -1.150619 -1.153891 1.148852 12 8 0 -2.517975 -0.079271 -0.297749 13 8 0 2.195581 -0.540381 1.335818 14 8 0 1.673513 -0.534844 -0.866737 15 6 0 1.917454 -1.968492 -0.896939 16 1 0 1.870101 -2.193821 -1.966612 17 1 0 2.901427 -2.190049 -0.470834 18 1 0 1.127665 -2.475092 -0.330860 19 6 0 -3.409012 -1.227019 -0.295090 20 1 0 -4.331691 -0.816609 -0.718435 21 1 0 -2.975927 -2.004787 -0.930888 22 1 0 -3.555469 -1.596895 0.725810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095089 0.000000 3 C 1.420048 2.218305 0.000000 4 H 2.236176 3.074439 1.077781 0.000000 5 C 2.200972 2.621054 1.388309 2.241112 0.000000 6 H 3.210778 3.492635 2.235329 2.806667 1.074426 7 C 2.091725 2.273631 2.201951 3.247732 1.425784 8 H 2.884812 2.658803 3.133205 4.189321 2.178462 9 C 1.488243 2.159946 2.517940 2.909309 3.537156 10 C 2.601818 3.030469 2.968609 3.877763 2.591410 11 O 2.438092 2.886176 3.572171 4.037752 4.388524 12 O 2.336874 3.038613 2.831139 2.700385 4.141876 13 O 3.382088 3.576780 4.054756 4.982817 3.706568 14 O 3.054758 3.839072 2.988521 3.593782 2.848211 15 C 4.157674 4.943961 4.278257 4.748894 4.297343 16 H 4.723937 5.631276 4.567986 4.822132 4.655764 17 H 4.871234 5.511040 5.061249 5.648736 4.839943 18 H 4.021897 4.782904 4.426296 4.870105 4.708716 19 C 3.695824 4.332455 4.235278 4.000292 5.532391 20 H 4.323220 4.907950 4.675895 4.239661 6.043425 21 H 4.106486 4.906107 4.492062 4.213508 5.725365 22 H 4.006502 4.440024 4.840849 4.796942 6.051610 6 7 8 9 10 6 H 0.000000 7 C 2.235120 0.000000 8 H 2.639361 1.097795 0.000000 9 C 4.575810 3.294096 4.113417 0.000000 10 C 3.452223 1.481565 2.137630 3.183661 0.000000 11 O 5.460106 3.806843 4.517321 1.206532 3.275986 12 O 5.063497 4.313953 5.199646 1.381464 4.360694 13 O 4.534399 2.402599 2.630639 3.697398 1.209790 14 O 3.643214 2.375745 3.269506 3.362682 1.381189 15 C 5.086160 3.714461 4.497797 4.004137 2.401158 16 H 5.337568 4.374170 5.242421 4.548004 3.252859 17 H 5.547752 4.052539 4.620620 4.831792 2.653046 18 H 5.626779 4.048163 4.841111 3.503234 2.718169 19 C 6.468072 5.605447 6.492212 2.412539 5.397409 20 H 6.886583 6.313468 7.197689 3.248450 6.278959 21 H 6.661729 5.784142 6.747401 2.809746 5.355933 22 H 7.041748 5.898836 6.676253 2.607570 5.608092 11 12 13 14 15 11 O 0.000000 12 O 2.262106 0.000000 13 O 3.407111 5.009867 0.000000 14 O 3.524420 4.254393 2.263588 0.000000 15 C 3.776494 4.858108 2.664969 1.454567 0.000000 16 H 4.462322 5.148945 3.707538 2.000144 1.094173 17 H 4.485095 5.818526 2.546294 2.098622 1.094922 18 H 3.020877 4.362538 2.767917 2.085588 1.095836 19 C 2.681539 1.453024 5.877311 5.161196 5.411399 20 H 3.704016 2.002551 6.848469 6.013639 6.356926 21 H 2.895011 2.078027 5.833260 4.876693 4.893633 22 H 2.481636 2.104103 5.879022 5.568340 5.720514 16 17 18 19 20 16 H 0.000000 17 H 1.816865 0.000000 18 H 1.818243 1.801963 0.000000 19 C 5.621185 6.385918 4.705359 0.000000 20 H 6.474325 7.366521 5.718859 1.094986 0.000000 21 H 4.959077 5.898241 4.173809 1.093949 1.815213 22 H 6.086236 6.593579 4.880525 1.095671 1.815822 21 22 21 H 0.000000 22 H 1.801914 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 -0.438902 1.143456 0.505442 2 1 0 -0.359186 1.629063 1.483732 3 6 0 -0.122778 1.795832 -0.715626 4 1 0 -0.793469 1.974017 -1.540269 5 6 0 1.209602 2.149257 -0.550531 6 1 0 1.754024 2.988759 -0.941977 7 6 0 1.648966 1.267977 0.480567 8 1 0 2.291349 1.665054 1.277327 9 6 0 -1.391005 -0.000369 0.511274 10 6 0 1.783114 -0.203501 0.371976 11 8 0 -1.299562 -1.067558 1.066669 12 8 0 -2.500715 0.334771 -0.240168 13 8 0 2.100174 -0.958587 1.262431 14 8 0 1.581949 -0.650318 -0.919368 15 6 0 1.618342 -2.093124 -1.100347 16 1 0 1.538130 -2.197176 -2.186604 17 1 0 2.560967 -2.495293 -0.714895 18 1 0 0.764822 -2.538332 -0.576754 19 6 0 -3.546718 -0.668706 -0.341115 20 1 0 -4.401671 -0.089629 -0.705422 21 1 0 -3.229972 -1.429889 -1.060140 22 1 0 -3.743489 -1.117963 0.638652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3385697 0.7160348 0.5838362 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 427.9991417601 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.014352 0.011995 -0.007915 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147853904239 A.U. after 16 cycles NFock= 15 Conv=0.59D-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 -0.002330110 -0.002682148 0.001611349 2 1 0.000353226 0.000142302 -0.000021706 3 6 -0.001236487 0.011691015 -0.001518244 4 1 0.001477645 -0.004089054 -0.000927269 5 6 -0.003556098 -0.002475213 0.003985570 6 1 0.001173549 -0.001449456 -0.001953237 7 6 0.002959713 -0.001188771 -0.003517316 8 1 -0.001549195 0.000122397 0.001371905 9 6 0.001567809 -0.000338041 0.000008604 10 6 0.001064349 -0.000939698 0.000293686 11 8 -0.000016079 -0.000153743 0.000009460 12 8 -0.000046618 0.000513685 0.000115900 13 8 0.000438192 0.000012028 0.000179859 14 8 -0.000496593 0.000951136 0.000340328 15 6 0.000121067 -0.000093560 -0.000070720 16 1 0.000036153 0.000045373 -0.000009688 17 1 -0.000010401 -0.000001340 0.000024771 18 1 -0.000021180 -0.000075263 0.000149977 19 6 0.000041826 -0.000016223 -0.000058476 20 1 0.000022619 -0.000006215 -0.000001872 21 1 0.000000171 0.000009574 -0.000009818 22 1 0.000006441 0.000021216 -0.000003064 ------------------------------------------------------------------- Cartesian Forces: Max 0.011691015 RMS 0.001950029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003872577 RMS 0.000967034 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 --- -0.12553 -0.00114 0.00024 0.00045 0.00374 Eigenvalues --- 0.01131 0.01477 0.01500 0.01633 0.02784 Eigenvalues --- 0.03200 0.04821 0.05084 0.06010 0.06012 Eigenvalues --- 0.06037 0.06047 0.07707 0.08841 0.08924 Eigenvalues --- 0.09238 0.09752 0.11245 0.11401 0.11731 Eigenvalues --- 0.12862 0.13639 0.13916 0.14269 0.14294 Eigenvalues --- 0.14853 0.14884 0.15123 0.16056 0.17006 Eigenvalues --- 0.18008 0.21480 0.21756 0.23066 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26718 0.26988 Eigenvalues --- 0.27695 0.27711 0.28188 0.29120 0.36003 Eigenvalues --- 0.36501 0.39463 0.39631 0.49488 0.49934 Eigenvalues --- 0.50973 0.51768 0.80038 0.91395 0.91869 Eigenvectors required to have negative eigenvalues: D14 D2 A8 A5 D1 1 -0.38090 -0.35214 0.32837 0.31070 -0.31041 D16 D18 A6 D17 A7 1 -0.29774 0.18599 -0.18169 0.17564 -0.16963 RFO step: Lambda0=2.868820029D-07 Lambda=-2.62947377D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18826100 RMS(Int)= 0.04626750 Iteration 2 RMS(Cart)= 0.12713771 RMS(Int)= 0.00768700 Iteration 3 RMS(Cart)= 0.01174517 RMS(Int)= 0.00193065 Iteration 4 RMS(Cart)= 0.00009412 RMS(Int)= 0.00193036 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00193036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06942 0.00006 0.00000 -0.00061 -0.00061 2.06881 R2 2.68350 0.00255 0.00000 0.01949 0.01949 2.70299 R3 2.81237 -0.00085 0.00000 -0.00315 -0.00315 2.80922 R4 2.03671 -0.00019 0.00000 0.00175 0.00175 2.03846 R5 2.62352 -0.00182 0.00000 -0.01397 -0.01397 2.60955 R6 2.03037 0.00016 0.00000 0.00716 0.00716 2.03753 R7 2.69434 0.00057 0.00000 0.00771 0.00771 2.70205 R8 2.07453 0.00020 0.00000 0.00100 0.00100 2.07553 R9 2.79975 0.00039 0.00000 -0.00548 -0.00548 2.79428 R10 2.28002 0.00013 0.00000 -0.00430 -0.00430 2.27571 R11 2.61059 -0.00001 0.00000 0.00617 0.00617 2.61676 R12 2.28617 0.00028 0.00000 -0.00083 -0.00083 2.28534 R13 2.61007 -0.00072 0.00000 0.00221 0.00221 2.61228 R14 2.74582 -0.00005 0.00000 -0.00069 -0.00069 2.74512 R15 2.74873 0.00014 0.00000 0.00029 0.00029 2.74902 R16 2.06769 0.00000 0.00000 -0.00080 -0.00080 2.06689 R17 2.06910 0.00000 0.00000 -0.00047 -0.00047 2.06863 R18 2.07083 0.00013 0.00000 0.00117 0.00117 2.07200 R19 2.06922 -0.00002 0.00000 0.00012 0.00012 2.06935 R20 2.06726 0.00000 0.00000 0.00015 0.00015 2.06742 R21 2.07052 -0.00001 0.00000 -0.00012 -0.00012 2.07040 A1 2.15106 -0.00014 0.00000 -0.01389 -0.01393 2.13713 A2 1.96480 0.00046 0.00000 0.01824 0.01825 1.98304 A3 2.09309 -0.00004 0.00000 -0.00031 -0.00032 2.09278 A4 2.20848 -0.00054 0.00000 -0.02296 -0.03215 2.17633 A5 1.80117 -0.00008 0.00000 0.01594 0.00632 1.80749 A6 2.27329 0.00069 0.00000 0.01236 0.00208 2.27537 A7 2.26775 -0.00206 0.00000 -0.00580 -0.00675 2.26099 A8 1.79711 0.00387 0.00000 0.04158 0.04059 1.83770 A9 2.20221 -0.00153 0.00000 -0.02206 -0.02308 2.17913 A10 2.07330 -0.00036 0.00000 0.00178 0.00147 2.07477 A11 2.20036 0.00133 0.00000 0.01361 0.01331 2.21367 A12 1.93848 -0.00076 0.00000 0.00015 -0.00016 1.93832 A13 2.25638 0.00053 0.00000 0.02710 0.02709 2.28348 A14 1.90214 -0.00089 0.00000 -0.02778 -0.02779 1.87435 A15 2.12451 0.00036 0.00000 0.00059 0.00058 2.12510 A16 2.20146 0.00032 0.00000 0.01053 0.01049 2.21195 A17 1.95696 -0.00087 0.00000 -0.01717 -0.01722 1.93975 A18 2.12283 0.00054 0.00000 0.00568 0.00564 2.12847 A19 2.03590 0.00001 0.00000 0.00296 0.00296 2.03887 A20 2.01925 -0.00029 0.00000 -0.00203 -0.00203 2.01722 A21 1.78853 -0.00004 0.00000 0.00144 0.00143 1.78996 A22 1.91992 -0.00003 0.00000 -0.00386 -0.00386 1.91606 A23 1.90081 0.00005 0.00000 0.00239 0.00239 1.90320 A24 1.95808 0.00001 0.00000 0.00120 0.00120 1.95928 A25 1.95909 0.00008 0.00000 0.00120 0.00119 1.96029 A26 1.93169 -0.00007 0.00000 -0.00218 -0.00218 1.92951 A27 1.79257 -0.00001 0.00000 0.00038 0.00038 1.79295 A28 1.89417 -0.00001 0.00000 0.00156 0.00155 1.89572 A29 1.92872 -0.00002 0.00000 -0.00098 -0.00098 1.92773 A30 1.95559 0.00000 0.00000 -0.00005 -0.00005 1.95554 A31 1.95425 0.00001 0.00000 -0.00086 -0.00086 1.95339 A32 1.93311 0.00002 0.00000 0.00004 0.00004 1.93315 D1 -2.08264 -0.00173 0.00000 -0.15639 -0.15417 -2.23682 D2 1.03716 0.00163 0.00000 0.08296 0.08083 1.11799 D3 0.62419 -0.00087 0.00000 -0.14065 -0.13853 0.48567 D4 -2.53919 0.00249 0.00000 0.09869 0.09648 -2.44271 D5 -1.18710 0.00022 0.00000 -0.39416 -0.39409 -1.58119 D6 1.93613 0.00013 0.00000 -0.40037 -0.40034 1.53578 D7 2.34589 -0.00043 0.00000 -0.40126 -0.40129 1.94460 D8 -0.81407 -0.00052 0.00000 -0.40747 -0.40754 -1.22161 D9 -2.59679 -0.00214 0.00000 -0.12343 -0.12466 -2.72145 D10 0.35848 -0.00053 0.00000 -0.04630 -0.04705 0.31143 D11 0.52186 0.00138 0.00000 0.12791 0.12866 0.65053 D12 -2.80605 0.00298 0.00000 0.20504 0.20627 -2.59978 D13 -2.40372 0.00078 0.00000 0.08119 0.08142 -2.32231 D14 1.17074 0.00038 0.00000 0.03626 0.03643 1.20717 D15 0.56097 0.00219 0.00000 0.15636 0.15618 0.71715 D16 -2.14775 0.00179 0.00000 0.11142 0.11120 -2.03656 D17 -3.08192 -0.00020 0.00000 0.20135 0.20136 -2.88056 D18 0.12604 -0.00007 0.00000 0.21779 0.21782 0.34386 D19 0.46460 -0.00061 0.00000 0.15928 0.15925 0.62385 D20 -2.61062 -0.00048 0.00000 0.17572 0.17571 -2.43492 D21 -3.13675 -0.00006 0.00000 0.00884 0.00880 -3.12795 D22 -0.01187 -0.00014 0.00000 0.00355 0.00360 -0.00827 D23 -3.08133 -0.00023 0.00000 0.00222 0.00224 -3.07908 D24 0.12321 -0.00010 0.00000 0.01754 0.01752 0.14073 D25 2.86110 0.00001 0.00000 0.00572 0.00572 2.86682 D26 -1.34904 0.00000 0.00000 0.00654 0.00654 -1.34250 D27 0.77384 0.00001 0.00000 0.00698 0.00698 0.78082 D28 -3.04772 0.00002 0.00000 -0.05387 -0.05387 -3.10159 D29 -0.96233 -0.00001 0.00000 -0.05347 -0.05347 -1.01581 D30 1.15755 -0.00008 0.00000 -0.05705 -0.05705 1.10050 Item Value Threshold Converged? Maximum Force 0.003873 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 1.026159 0.001800 NO RMS Displacement 0.296675 0.001200 NO Predicted change in Energy=-2.564803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685732 1.062254 0.266527 2 1 0 -0.759933 1.640538 1.193132 3 6 0 -0.378937 1.666842 -0.992951 4 1 0 -0.957973 1.536788 -1.893736 5 6 0 0.900529 2.154847 -0.814771 6 1 0 1.406836 2.957077 -1.327243 7 6 0 1.412685 1.462471 0.326639 8 1 0 1.918052 2.038316 1.113608 9 6 0 -1.422042 -0.228452 0.309359 10 6 0 1.762241 0.028148 0.410212 11 8 0 -1.063402 -1.328925 0.641871 12 8 0 -2.721655 0.022711 -0.097331 13 8 0 1.953044 -0.612320 1.418139 14 8 0 1.957457 -0.511493 -0.847401 15 6 0 2.227076 -1.940572 -0.882695 16 1 0 2.385387 -2.126437 -1.948847 17 1 0 3.117156 -2.164508 -0.286110 18 1 0 1.355782 -2.478834 -0.491115 19 6 0 -3.633120 -1.108281 -0.114656 20 1 0 -4.614529 -0.626325 -0.175415 21 1 0 -3.418723 -1.716107 -0.998671 22 1 0 -3.524639 -1.701406 0.800105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094767 0.000000 3 C 1.430362 2.219191 0.000000 4 H 2.228460 3.094953 1.078708 0.000000 5 C 2.208888 2.655809 1.380916 2.236111 0.000000 6 H 3.241805 3.574976 2.228328 2.816107 1.078215 7 C 2.137086 2.345801 2.234501 3.248939 1.429862 8 H 2.906877 2.708533 3.138749 4.191320 2.183479 9 C 1.486576 2.170844 2.525117 2.860953 3.512566 10 C 2.661313 3.094208 3.039544 3.870882 2.601150 11 O 2.449746 3.035406 3.480769 3.827888 4.256230 12 O 2.314741 2.851493 2.998938 2.937698 4.263911 13 O 3.330697 3.533587 4.055376 4.905222 3.708219 14 O 3.271691 4.022339 3.197666 3.713489 2.868367 15 C 4.338447 5.104471 4.451617 4.822735 4.305438 16 H 4.950495 5.827106 4.790010 4.959870 4.671223 17 H 5.017904 5.630129 5.234648 5.735044 4.883621 18 H 4.157055 4.927693 4.521916 4.842110 4.667227 19 C 3.680166 4.185872 4.366053 4.161481 5.629577 20 H 4.299077 4.676484 4.885409 4.582803 6.209634 21 H 4.097470 4.810430 4.548041 4.175854 5.802934 22 H 3.997739 4.355073 4.945259 4.932590 6.087743 6 7 8 9 10 6 H 0.000000 7 C 2.229172 0.000000 8 H 2.657672 1.098323 0.000000 9 C 4.563838 3.300787 4.115979 0.000000 10 C 3.423987 1.478667 2.135374 3.196197 0.000000 11 O 5.324406 3.744632 4.522158 1.204254 3.143178 12 O 5.212258 4.398343 5.201530 1.384728 4.512533 13 O 4.536084 2.405851 2.668302 3.573228 1.209348 14 O 3.544631 2.360440 3.216929 3.583186 1.382357 15 C 4.985718 3.702219 4.462317 4.203381 2.400737 16 H 5.214026 4.359386 5.190588 4.816468 3.255104 17 H 5.499072 4.054092 4.589204 4.970636 2.669906 18 H 5.500077 4.025648 4.826586 3.663508 2.694913 19 C 6.587766 5.680110 6.498093 2.417179 5.538670 20 H 7.101009 6.398627 7.171925 3.253503 6.436962 21 H 6.725521 5.933153 6.858468 2.812614 5.645331 22 H 7.109608 5.883149 6.611103 2.613683 5.576241 11 12 13 14 15 11 O 0.000000 12 O 2.263436 0.000000 13 O 3.196101 4.955071 0.000000 14 O 3.465793 4.768865 2.267787 0.000000 15 C 3.677725 5.381562 2.670803 1.454719 0.000000 16 H 4.386570 5.841988 3.716998 2.001088 1.093750 17 H 4.363074 6.237891 2.582423 2.095808 1.094672 18 H 2.908333 4.799822 2.736028 2.087914 1.096455 19 C 2.687837 1.452657 5.813834 5.669887 5.968625 20 H 3.711079 2.002578 6.758153 6.607250 7.002503 21 H 2.896347 2.078896 5.992929 5.511560 5.651449 22 H 2.494287 2.103034 5.618993 5.846669 5.997602 16 17 18 19 20 16 H 0.000000 17 H 1.817040 0.000000 18 H 1.819135 1.800907 0.000000 19 C 6.373642 6.834562 5.187415 0.000000 20 H 7.375244 7.883985 6.259079 1.095051 0.000000 21 H 5.895667 6.589880 4.861611 1.094030 1.815304 22 H 6.531906 6.745944 5.107852 1.095606 1.815295 21 22 21 H 0.000000 22 H 1.801951 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 -0.602014 1.103808 0.428820 2 1 0 -0.656403 1.574429 1.415771 3 6 0 -0.224225 1.826544 -0.746281 4 1 0 -0.790107 1.844625 -1.664465 5 6 0 1.082145 2.195791 -0.493334 6 1 0 1.655677 3.012973 -0.900548 7 6 0 1.517535 1.339995 0.566172 8 1 0 2.044150 1.782088 1.422645 9 6 0 -1.428685 -0.125889 0.308945 10 6 0 1.762604 -0.116002 0.485731 11 8 0 -1.156648 -1.280767 0.515052 12 8 0 -2.697526 0.265051 -0.084348 13 8 0 1.884287 -0.881407 1.414101 14 8 0 1.948037 -0.518742 -0.823591 15 6 0 2.116500 -1.949902 -1.022615 16 1 0 2.285776 -2.021752 -2.100795 17 1 0 2.974500 -2.306016 -0.443542 18 1 0 1.200479 -2.464913 -0.709755 19 6 0 -3.686166 -0.786663 -0.247749 20 1 0 -4.629313 -0.230528 -0.265781 21 1 0 -3.495045 -1.301733 -1.193834 22 1 0 -3.641077 -1.488340 0.592470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3880353 0.6775777 0.5486898 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 425.4161837139 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 -0.013770 0.022892 -0.033899 Ang= -4.95 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) = -0.147242926577 A.U. after 17 cycles NFock= 16 Conv=0.23D-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 0.007135213 0.004603350 -0.003216206 2 1 0.001423071 -0.000601720 -0.000680018 3 6 0.001074243 -0.013462700 0.003487363 4 1 -0.000931511 0.004393737 0.000513627 5 6 0.003856101 0.001459740 0.001531699 6 1 -0.000857212 0.000291371 0.000634068 7 6 -0.007491786 0.001143052 -0.001226717 8 1 -0.000265407 0.000331126 -0.000644090 9 6 -0.003970639 0.001716214 -0.000153090 10 6 -0.000921393 -0.000201373 -0.001651161 11 8 0.000905258 -0.000565335 -0.000660710 12 8 0.000788223 -0.000667360 0.000339702 13 8 0.001096619 0.000236882 0.000225992 14 8 -0.002106644 0.001352457 0.001594727 15 6 0.000309253 -0.000119570 0.000200239 16 1 -0.000024477 0.000033141 -0.000032671 17 1 0.000036182 -0.000022339 -0.000077742 18 1 -0.000229480 0.000014155 -0.000003678 19 6 0.000201143 -0.000050204 -0.000202511 20 1 0.000015097 0.000010463 -0.000046657 21 1 -0.000052242 0.000075703 0.000066941 22 1 0.000010388 0.000029209 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.013462700 RMS 0.002510390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010282294 RMS 0.002383881 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 --- -0.12533 -0.00194 0.00024 0.00047 0.00512 Eigenvalues --- 0.01135 0.01498 0.01580 0.01818 0.02784 Eigenvalues --- 0.03279 0.04821 0.05096 0.06010 0.06012 Eigenvalues --- 0.06038 0.06047 0.07831 0.08650 0.08984 Eigenvalues --- 0.09233 0.09768 0.11244 0.11402 0.11729 Eigenvalues --- 0.12861 0.13641 0.13913 0.14270 0.14295 Eigenvalues --- 0.14854 0.14884 0.15153 0.16077 0.17005 Eigenvalues --- 0.18008 0.21486 0.21756 0.23105 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26719 0.26990 Eigenvalues --- 0.27695 0.27711 0.28189 0.29141 0.36003 Eigenvalues --- 0.36510 0.39465 0.39679 0.49522 0.49959 Eigenvalues --- 0.50972 0.51914 0.80189 0.91395 0.91869 Eigenvectors required to have negative eigenvalues: D14 D2 A8 A5 D1 1 -0.38279 -0.35018 0.32382 0.31403 -0.30748 D16 A6 D18 D6 A7 1 -0.30204 -0.17658 0.17624 0.17216 -0.17179 RFO step: Lambda0=2.390822544D-04 Lambda=-3.86173051D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15712357 RMS(Int)= 0.03721283 Iteration 2 RMS(Cart)= 0.09389512 RMS(Int)= 0.00468143 Iteration 3 RMS(Cart)= 0.00712345 RMS(Int)= 0.00049175 Iteration 4 RMS(Cart)= 0.00002517 RMS(Int)= 0.00049160 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06881 -0.00099 0.00000 -0.00078 -0.00078 2.06803 R2 2.70299 -0.00732 0.00000 -0.02210 -0.02210 2.68089 R3 2.80922 0.00055 0.00000 0.00832 0.00832 2.81754 R4 2.03846 -0.00046 0.00000 -0.00300 -0.00300 2.03547 R5 2.60955 -0.00445 0.00000 0.00749 0.00749 2.61704 R6 2.03753 -0.00049 0.00000 -0.00234 -0.00234 2.03519 R7 2.70205 -0.00607 0.00000 -0.02314 -0.02314 2.67891 R8 2.07553 -0.00041 0.00000 0.00128 0.00128 2.07681 R9 2.79428 -0.00168 0.00000 0.00421 0.00421 2.79848 R10 2.27571 0.00060 0.00000 -0.00025 -0.00025 2.27546 R11 2.61676 -0.00106 0.00000 -0.00382 -0.00382 2.61294 R12 2.28534 0.00024 0.00000 0.00026 0.00026 2.28559 R13 2.61228 -0.00230 0.00000 -0.01047 -0.01047 2.60181 R14 2.74512 -0.00016 0.00000 0.00038 0.00038 2.74550 R15 2.74902 0.00011 0.00000 0.00355 0.00355 2.75257 R16 2.06689 0.00002 0.00000 -0.00086 -0.00086 2.06602 R17 2.06863 -0.00001 0.00000 -0.00170 -0.00170 2.06692 R18 2.07200 0.00017 0.00000 0.00399 0.00399 2.07599 R19 2.06935 -0.00001 0.00000 0.00022 0.00022 2.06957 R20 2.06742 -0.00011 0.00000 -0.00046 -0.00046 2.06696 R21 2.07040 -0.00001 0.00000 -0.00022 -0.00022 2.07018 A1 2.13713 0.00096 0.00000 0.00494 0.00494 2.14207 A2 1.98304 0.00107 0.00000 0.00846 0.00846 1.99150 A3 2.09278 -0.00217 0.00000 -0.01514 -0.01515 2.07763 A4 2.17633 0.00488 0.00000 0.02690 0.02471 2.20104 A5 1.80749 -0.00837 0.00000 -0.01108 -0.01331 1.79418 A6 2.27537 0.00382 0.00000 0.00957 0.00727 2.28263 A7 2.26099 0.00502 0.00000 -0.00619 -0.00709 2.25391 A8 1.83770 -0.01028 0.00000 -0.01996 -0.02096 1.81674 A9 2.17913 0.00504 0.00000 0.01818 0.01708 2.19621 A10 2.07477 -0.00077 0.00000 -0.00863 -0.00866 2.06611 A11 2.21367 -0.00090 0.00000 0.00290 0.00289 2.21655 A12 1.93832 0.00164 0.00000 0.00904 0.00903 1.94735 A13 2.28348 -0.00110 0.00000 0.00794 0.00792 2.29140 A14 1.87435 0.00109 0.00000 -0.00939 -0.00941 1.86495 A15 2.12510 0.00003 0.00000 0.00165 0.00164 2.12674 A16 2.21195 0.00049 0.00000 -0.00187 -0.00187 2.21008 A17 1.93975 -0.00126 0.00000 -0.00982 -0.00983 1.92992 A18 2.12847 0.00081 0.00000 0.01135 0.01135 2.13982 A19 2.03887 -0.00005 0.00000 0.00137 0.00137 2.04024 A20 2.01722 -0.00011 0.00000 -0.00026 -0.00026 2.01697 A21 1.78996 -0.00009 0.00000 -0.00073 -0.00074 1.78922 A22 1.91606 0.00013 0.00000 -0.00103 -0.00103 1.91503 A23 1.90320 -0.00018 0.00000 -0.00616 -0.00617 1.89703 A24 1.95928 -0.00001 0.00000 0.00230 0.00230 1.96158 A25 1.96029 0.00000 0.00000 -0.00099 -0.00100 1.95929 A26 1.92951 0.00013 0.00000 0.00569 0.00569 1.93520 A27 1.79295 -0.00003 0.00000 -0.00078 -0.00078 1.79216 A28 1.89572 0.00002 0.00000 0.00063 0.00063 1.89636 A29 1.92773 -0.00002 0.00000 -0.00070 -0.00070 1.92703 A30 1.95554 -0.00004 0.00000 -0.00039 -0.00039 1.95515 A31 1.95339 0.00003 0.00000 0.00002 0.00002 1.95342 A32 1.93315 0.00003 0.00000 0.00108 0.00108 1.93424 D1 -2.23682 -0.00045 0.00000 -0.01827 -0.01787 -2.25468 D2 1.11799 -0.00213 0.00000 -0.12946 -0.12987 0.98811 D3 0.48567 -0.00064 0.00000 -0.02141 -0.02100 0.46467 D4 -2.44271 -0.00232 0.00000 -0.13260 -0.13301 -2.57572 D5 -1.58119 -0.00081 0.00000 -0.36351 -0.36352 -1.94470 D6 1.53578 0.00017 0.00000 -0.35409 -0.35409 1.18170 D7 1.94460 -0.00070 0.00000 -0.36043 -0.36043 1.58417 D8 -1.22161 0.00029 0.00000 -0.35101 -0.35100 -1.57262 D9 -2.72145 -0.00053 0.00000 0.10775 0.10709 -2.61436 D10 0.31143 -0.00267 0.00000 0.02839 0.02851 0.33993 D11 0.65053 -0.00238 0.00000 -0.01517 -0.01528 0.63525 D12 -2.59978 -0.00452 0.00000 -0.09453 -0.09387 -2.69365 D13 -2.32231 -0.00052 0.00000 -0.04516 -0.04487 -2.36718 D14 1.20717 -0.00078 0.00000 -0.05779 -0.05746 1.14971 D15 0.71715 -0.00247 0.00000 -0.12151 -0.12184 0.59531 D16 -2.03656 -0.00272 0.00000 -0.13414 -0.13443 -2.17098 D17 -2.88056 -0.00125 0.00000 -0.12800 -0.12796 -3.00852 D18 0.34386 -0.00187 0.00000 -0.12390 -0.12388 0.21998 D19 0.62385 -0.00109 0.00000 -0.13660 -0.13662 0.48722 D20 -2.43492 -0.00170 0.00000 -0.13251 -0.13254 -2.56746 D21 -3.12795 -0.00065 0.00000 -0.01388 -0.01387 3.14137 D22 -0.00827 0.00020 0.00000 -0.00538 -0.00539 -0.01366 D23 -3.07908 0.00031 0.00000 0.03815 0.03813 -3.04095 D24 0.14073 -0.00026 0.00000 0.04268 0.04269 0.18342 D25 2.86682 0.00003 0.00000 0.00805 0.00805 2.87487 D26 -1.34250 -0.00002 0.00000 0.00748 0.00748 -1.33502 D27 0.78082 0.00002 0.00000 0.00879 0.00879 0.78961 D28 -3.10159 -0.00005 0.00000 -0.03490 -0.03489 -3.13648 D29 -1.01581 -0.00005 0.00000 -0.03310 -0.03310 -1.04891 D30 1.10050 0.00008 0.00000 -0.03061 -0.03062 1.06988 Item Value Threshold Converged? Maximum Force 0.010282 0.000450 NO RMS Force 0.002384 0.000300 NO Maximum Displacement 1.104415 0.001800 NO RMS Displacement 0.228495 0.001200 NO Predicted change in Energy=-3.123521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628976 0.956399 0.100070 2 1 0 -0.737302 1.515354 1.034654 3 6 0 -0.254086 1.571085 -1.122318 4 1 0 -0.764602 1.471758 -2.065557 5 6 0 0.951716 2.173987 -0.805390 6 1 0 1.392036 3.068700 -1.212189 7 6 0 1.380327 1.495348 0.363107 8 1 0 1.779746 2.090677 1.196082 9 6 0 -1.396735 -0.321148 0.062134 10 6 0 1.773760 0.071932 0.473314 11 8 0 -1.030666 -1.468268 0.057440 12 8 0 -2.737382 0.017053 0.049325 13 8 0 2.015073 -0.533211 1.492344 14 8 0 1.944406 -0.481054 -0.775971 15 6 0 2.205275 -1.913919 -0.798796 16 1 0 2.308270 -2.118973 -1.867736 17 1 0 3.121731 -2.131159 -0.242696 18 1 0 1.345702 -2.435363 -0.355982 19 6 0 -3.691206 -1.078221 0.012136 20 1 0 -4.630545 -0.588598 0.290172 21 1 0 -3.723339 -1.479757 -1.004775 22 1 0 -3.407642 -1.856292 0.729283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094354 0.000000 3 C 1.418666 2.211138 0.000000 4 H 2.230231 3.100637 1.077122 0.000000 5 C 2.191110 2.583087 1.384880 2.242073 0.000000 6 H 3.204423 3.463418 2.227250 2.815945 1.076976 7 C 2.096891 2.221649 2.209871 3.240322 1.417620 8 H 2.879196 2.587002 3.127527 4.182709 2.167594 9 C 1.490980 2.180227 2.507812 2.853274 3.534617 10 C 2.587419 2.950254 2.984236 3.853396 2.594124 11 O 2.458085 3.153254 3.351503 3.636160 4.235603 12 O 2.308748 2.686280 3.155078 3.237398 4.358020 13 O 3.338916 3.461454 4.051370 4.940157 3.706647 14 O 3.075063 3.802047 3.027308 3.579836 2.834703 15 C 4.132755 4.876496 4.277660 4.678425 4.275796 16 H 4.685893 5.559470 4.553883 4.730225 4.625832 17 H 4.870145 5.460844 5.086894 5.604232 4.853852 18 H 3.951125 4.677707 4.381578 4.758322 4.647935 19 C 3.677589 4.061739 4.485488 4.402750 5.727297 20 H 4.293683 4.487562 5.080626 4.973936 6.324063 21 H 4.090308 4.695357 4.621382 4.311708 5.936812 22 H 4.003515 4.311841 5.012012 5.086522 6.132078 6 7 8 9 10 6 H 0.000000 7 C 2.226462 0.000000 8 H 2.628045 1.098999 0.000000 9 C 4.570800 3.332014 4.146416 0.000000 10 C 3.459372 1.480894 2.144239 3.221121 0.000000 11 O 5.297690 3.832667 4.675575 1.204124 3.226449 12 O 5.287348 4.386267 5.100922 1.382707 4.531355 13 O 4.547135 2.406891 2.651025 3.705523 1.209484 14 O 3.618860 2.349861 3.244981 3.448363 1.376818 15 C 5.065446 3.695086 4.494152 4.031451 2.397514 16 H 5.308594 4.347534 5.233304 4.547927 3.250582 17 H 5.565096 4.068297 4.657779 4.877048 2.680169 18 H 5.570453 3.996095 4.804408 3.487935 2.675350 19 C 6.673475 5.697972 6.432336 2.416662 5.603695 20 H 7.204471 6.362290 7.006498 3.252854 6.440883 21 H 6.848251 6.063807 6.919227 2.809583 5.900050 22 H 7.145752 5.855957 6.534942 2.616391 5.534483 11 12 13 14 15 11 O 0.000000 12 O 2.262549 0.000000 13 O 3.494253 4.997091 0.000000 14 O 3.243488 4.779995 2.270015 0.000000 15 C 3.376841 5.373808 2.681763 1.456598 0.000000 16 H 3.908735 5.804854 3.727029 2.001781 1.093293 17 H 4.215673 6.247343 2.605475 2.096026 1.093769 18 H 2.598714 4.780188 2.735425 2.086663 1.098568 19 C 2.689361 1.452856 5.920276 5.721699 6.010365 20 H 3.713101 2.002221 6.753704 6.661697 7.047749 21 H 2.894637 2.079346 6.329370 5.759608 5.948057 22 H 2.500391 2.102621 5.633706 5.727258 5.817490 16 17 18 19 20 16 H 0.000000 17 H 1.817312 0.000000 18 H 1.819901 1.805450 0.000000 19 C 6.372660 6.898531 5.229511 0.000000 20 H 7.426020 7.922199 6.288370 1.095169 0.000000 21 H 6.126468 6.918097 5.198970 1.093787 1.814959 22 H 6.283722 6.607043 4.909930 1.095492 1.815312 21 22 21 H 0.000000 22 H 1.802331 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 -0.525743 1.042651 0.282762 2 1 0 -0.580482 1.513997 1.268890 3 6 0 -0.083594 1.734049 -0.874427 4 1 0 -0.597025 1.782168 -1.820084 5 6 0 1.176326 2.175059 -0.505641 6 1 0 1.708419 3.055702 -0.823798 7 6 0 1.527074 1.343006 0.587203 8 1 0 1.981614 1.808189 1.473090 9 6 0 -1.420789 -0.138914 0.122087 10 6 0 1.771289 -0.117214 0.553121 11 8 0 -1.174779 -1.311435 0.001310 12 8 0 -2.719401 0.335101 0.150262 13 8 0 1.944033 -0.842371 1.505569 14 8 0 1.890163 -0.557752 -0.745888 15 6 0 2.002196 -2.000439 -0.912561 16 1 0 2.088733 -2.107611 -1.997141 17 1 0 2.888688 -2.365131 -0.385813 18 1 0 1.091348 -2.472079 -0.519161 19 6 0 -3.780754 -0.646987 0.009473 20 1 0 -4.666021 -0.093369 0.339933 21 1 0 -3.849113 -0.939883 -1.042149 22 1 0 -3.582322 -1.517599 0.644108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4242815 0.6745490 0.5473713 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 426.4765494171 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.005113 -0.003835 0.013097 Ang= 1.67 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) = -0.148271101426 A.U. after 17 cycles NFock= 16 Conv=0.24D-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 -0.007137959 -0.000155646 -0.003394632 2 1 -0.003072981 -0.000822305 0.000828897 3 6 -0.005867659 -0.005623495 0.000408717 4 1 0.000828007 0.000729562 -0.000194296 5 6 0.004086293 0.005514521 0.001443269 6 1 0.001049706 -0.000902082 -0.000985354 7 6 0.008000129 0.001413915 0.001905883 8 1 0.000571814 -0.000651488 0.000230206 9 6 -0.001380436 0.002711729 0.002131323 10 6 0.001689204 0.002535768 -0.003212684 11 8 0.001712461 -0.001419398 -0.000265308 12 8 0.000507004 -0.000715682 0.000065292 13 8 -0.000977467 -0.000997077 0.001129866 14 8 0.000324449 -0.001777279 0.000300392 15 6 -0.000109073 0.000145057 0.000475880 16 1 -0.000071246 -0.000043976 -0.000127981 17 1 0.000082415 -0.000017218 -0.000027305 18 1 -0.000230943 0.000002828 -0.000553327 19 6 0.000025757 0.000080868 -0.000139695 20 1 -0.000022166 -0.000010626 -0.000048044 21 1 -0.000027035 0.000000714 0.000012346 22 1 0.000019725 0.000001310 0.000016555 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000129 RMS 0.002166393 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 0.015415745 RMS 0.003352261 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 --- -0.12768 -0.00139 0.00024 0.00049 0.00651 Eigenvalues --- 0.01127 0.01499 0.01574 0.01850 0.02784 Eigenvalues --- 0.03301 0.04823 0.05093 0.06010 0.06012 Eigenvalues --- 0.06038 0.06047 0.08042 0.08859 0.08922 Eigenvalues --- 0.09255 0.09763 0.11260 0.11403 0.11752 Eigenvalues --- 0.12876 0.13659 0.13978 0.14279 0.14295 Eigenvalues --- 0.14856 0.14885 0.15149 0.16162 0.17005 Eigenvalues --- 0.18014 0.21507 0.21771 0.23241 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26719 0.26990 Eigenvalues --- 0.27696 0.27711 0.28189 0.29252 0.36003 Eigenvalues --- 0.36512 0.39467 0.39714 0.49524 0.49981 Eigenvalues --- 0.50973 0.51961 0.80596 0.91395 0.91873 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.38470 -0.36187 0.32347 -0.31376 0.30994 D1 A6 A7 D13 R2 1 -0.30126 -0.17917 -0.17020 -0.16130 -0.15795 RFO step: Lambda0=1.303991751D-03 Lambda=-3.12655969D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13335359 RMS(Int)= 0.03668434 Iteration 2 RMS(Cart)= 0.08856902 RMS(Int)= 0.00393596 Iteration 3 RMS(Cart)= 0.00587168 RMS(Int)= 0.00012756 Iteration 4 RMS(Cart)= 0.00001662 RMS(Int)= 0.00012729 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06803 0.00059 0.00000 0.00056 0.00056 2.06859 R2 2.68089 0.00194 0.00000 0.01231 0.01231 2.69320 R3 2.81754 -0.00103 0.00000 -0.00209 -0.00209 2.81545 R4 2.03547 -0.00029 0.00000 -0.00171 -0.00171 2.03375 R5 2.61704 0.01496 0.00000 -0.00368 -0.00368 2.61336 R6 2.03519 0.00005 0.00000 -0.00396 -0.00396 2.03123 R7 2.67891 0.00261 0.00000 0.02378 0.02378 2.70269 R8 2.07681 0.00003 0.00000 -0.00653 -0.00653 2.07028 R9 2.79848 0.00018 0.00000 -0.00224 -0.00224 2.79624 R10 2.27546 0.00187 0.00000 0.00432 0.00432 2.27978 R11 2.61294 -0.00064 0.00000 -0.00750 -0.00750 2.60543 R12 2.28559 0.00126 0.00000 0.00349 0.00349 2.28909 R13 2.60181 0.00062 0.00000 -0.00150 -0.00150 2.60031 R14 2.74550 -0.00005 0.00000 0.00081 0.00081 2.74631 R15 2.75257 -0.00014 0.00000 -0.00032 -0.00032 2.75225 R16 2.06602 0.00013 0.00000 0.00117 0.00117 2.06719 R17 2.06692 0.00006 0.00000 0.00000 0.00000 2.06692 R18 2.07599 -0.00004 0.00000 0.00079 0.00079 2.07678 R19 2.06957 0.00000 0.00000 0.00033 0.00033 2.06990 R20 2.06696 -0.00001 0.00000 -0.00039 -0.00039 2.06657 R21 2.07018 0.00002 0.00000 0.00024 0.00024 2.07042 A1 2.14207 0.00118 0.00000 -0.00396 -0.00414 2.13793 A2 1.99150 -0.00254 0.00000 -0.02076 -0.02090 1.97061 A3 2.07763 0.00158 0.00000 0.01246 0.01232 2.08994 A4 2.20104 -0.00615 0.00000 0.01001 0.01001 2.21105 A5 1.79418 0.01542 0.00000 0.01734 0.01733 1.81150 A6 2.28263 -0.00913 0.00000 -0.02641 -0.02644 2.25619 A7 2.25391 -0.00555 0.00000 0.00643 0.00582 2.25973 A8 1.81674 0.01163 0.00000 -0.01045 -0.01104 1.80570 A9 2.19621 -0.00519 0.00000 0.01479 0.01421 2.21042 A10 2.06611 0.00213 0.00000 0.01623 0.01616 2.08227 A11 2.21655 -0.00254 0.00000 -0.03108 -0.03114 2.18542 A12 1.94735 0.00034 0.00000 0.00917 0.00913 1.95647 A13 2.29140 -0.00221 0.00000 -0.00936 -0.00936 2.28204 A14 1.86495 0.00172 0.00000 0.00491 0.00491 1.86986 A15 2.12674 0.00050 0.00000 0.00452 0.00451 2.13125 A16 2.21008 -0.00089 0.00000 -0.00643 -0.00658 2.20350 A17 1.92992 0.00200 0.00000 0.01091 0.01076 1.94068 A18 2.13982 -0.00100 0.00000 -0.00204 -0.00219 2.13763 A19 2.04024 0.00009 0.00000 0.00291 0.00291 2.04315 A20 2.01697 0.00097 0.00000 0.00306 0.00306 2.02002 A21 1.78922 -0.00015 0.00000 -0.00092 -0.00093 1.78829 A22 1.91503 0.00018 0.00000 0.00608 0.00608 1.92111 A23 1.89703 -0.00002 0.00000 -0.00843 -0.00844 1.88859 A24 1.96158 0.00000 0.00000 0.00060 0.00060 1.96218 A25 1.95929 -0.00035 0.00000 -0.00571 -0.00574 1.95355 A26 1.93520 0.00031 0.00000 0.00756 0.00756 1.94276 A27 1.79216 0.00004 0.00000 -0.00047 -0.00047 1.79170 A28 1.89636 0.00003 0.00000 -0.00042 -0.00042 1.89594 A29 1.92703 -0.00003 0.00000 -0.00013 -0.00013 1.92690 A30 1.95515 -0.00005 0.00000 -0.00122 -0.00122 1.95393 A31 1.95342 0.00002 0.00000 0.00046 0.00046 1.95388 A32 1.93424 0.00000 0.00000 0.00159 0.00159 1.93582 D1 -2.25468 0.00265 0.00000 0.10728 0.10739 -2.14729 D2 0.98811 0.00176 0.00000 0.10015 0.10010 1.08821 D3 0.46467 0.00271 0.00000 0.06831 0.06836 0.53303 D4 -2.57572 0.00182 0.00000 0.06118 0.06107 -2.51465 D5 -1.94470 0.00017 0.00000 -0.37255 -0.37248 -2.31718 D6 1.18170 0.00059 0.00000 -0.36681 -0.36675 0.81495 D7 1.58417 -0.00066 0.00000 -0.33993 -0.33998 1.24418 D8 -1.57262 -0.00024 0.00000 -0.33418 -0.33426 -1.90687 D9 -2.61436 0.00091 0.00000 -0.04427 -0.04429 -2.65864 D10 0.33993 0.00580 0.00000 0.01806 0.01792 0.35785 D11 0.63525 -0.00041 0.00000 -0.05515 -0.05501 0.58024 D12 -2.69365 0.00448 0.00000 0.00719 0.00720 -2.68645 D13 -2.36718 -0.00242 0.00000 0.00777 0.00764 -2.35954 D14 1.14971 -0.00233 0.00000 0.02428 0.02420 1.17391 D15 0.59531 0.00211 0.00000 0.06633 0.06641 0.66171 D16 -2.17098 0.00220 0.00000 0.08284 0.08297 -2.08801 D17 -3.00852 0.00138 0.00000 0.08944 0.08946 -2.91906 D18 0.21998 -0.00003 0.00000 0.05794 0.05800 0.27798 D19 0.48722 0.00109 0.00000 0.10303 0.10298 0.59020 D20 -2.56746 -0.00033 0.00000 0.07153 0.07151 -2.49595 D21 3.14137 -0.00033 0.00000 -0.01387 -0.01389 3.12748 D22 -0.01366 0.00001 0.00000 -0.00894 -0.00892 -0.02258 D23 -3.04095 0.00138 0.00000 0.07953 0.07957 -2.96139 D24 0.18342 0.00004 0.00000 0.04982 0.04978 0.23320 D25 2.87487 0.00004 0.00000 -0.00748 -0.00748 2.86739 D26 -1.33502 0.00001 0.00000 -0.00930 -0.00930 -1.34432 D27 0.78961 0.00001 0.00000 -0.00770 -0.00770 0.78191 D28 -3.13648 0.00013 0.00000 0.06030 0.06032 -3.07616 D29 -1.04891 0.00013 0.00000 0.06330 0.06331 -0.98560 D30 1.06988 0.00061 0.00000 0.07103 0.07100 1.14088 Item Value Threshold Converged? Maximum Force 0.015416 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.716860 0.001800 NO RMS Displacement 0.202286 0.001200 NO Predicted change in Energy=-1.757159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675083 1.014557 -0.007930 2 1 0 -0.937351 1.612290 0.870817 3 6 0 -0.167045 1.596241 -1.205711 4 1 0 -0.585819 1.504534 -2.192858 5 6 0 1.024395 2.176719 -0.810729 6 1 0 1.541199 3.024325 -1.222852 7 6 0 1.343946 1.488848 0.401791 8 1 0 1.686489 2.062958 1.269707 9 6 0 -1.409469 -0.280319 -0.068732 10 6 0 1.711069 0.058791 0.500215 11 8 0 -1.015028 -1.400062 -0.283237 12 8 0 -2.735988 -0.007503 0.189791 13 8 0 1.774730 -0.596028 1.517312 14 8 0 2.052423 -0.453007 -0.730630 15 6 0 2.204374 -1.900107 -0.793849 16 1 0 2.536581 -2.057784 -1.824100 17 1 0 2.945421 -2.232094 -0.061073 18 1 0 1.222970 -2.357039 -0.604571 19 6 0 -3.658756 -1.129982 0.165860 20 1 0 -4.542929 -0.724588 0.669518 21 1 0 -3.865186 -1.390355 -0.876019 22 1 0 -3.235382 -1.984063 0.705930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094653 0.000000 3 C 1.425180 2.214859 0.000000 4 H 2.240972 3.085658 1.076216 0.000000 5 C 2.209826 2.644735 1.382930 2.225961 0.000000 6 H 3.229103 3.538432 2.226616 2.788348 1.074881 7 C 2.114072 2.332283 2.208776 3.233643 1.430204 8 H 2.882451 2.691980 3.127477 4.179064 2.186212 9 C 1.489874 2.165091 2.521471 2.894133 3.537130 10 C 2.620194 3.092707 2.966689 3.823416 2.583740 11 O 2.453924 3.226785 3.247747 3.502506 4.151006 12 O 2.308903 2.514482 3.334500 3.547745 4.462325 13 O 3.304834 3.556685 3.998923 4.873388 3.697419 14 O 3.180460 3.970999 3.057966 3.595887 2.824663 15 C 4.171835 4.997848 4.244726 4.618872 4.244190 16 H 4.801306 5.727148 4.587362 4.751366 4.609191 17 H 4.863292 5.542890 5.064956 5.565658 4.867233 18 H 3.914875 4.753875 4.233430 4.550398 4.542785 19 C 3.678527 3.927221 4.637407 4.684780 5.815488 20 H 4.294624 4.301362 5.296328 5.368510 6.450101 21 H 4.088269 4.543075 4.764945 4.568226 6.052791 22 H 4.007051 4.271053 5.087990 5.252948 6.144759 6 7 8 9 10 6 H 0.000000 7 C 2.244117 0.000000 8 H 2.675479 1.095544 0.000000 9 C 4.578112 3.306455 4.106985 0.000000 10 C 3.433978 1.479706 2.146953 3.190055 0.000000 11 O 5.195419 3.792074 4.658577 1.206408 3.189616 12 O 5.429721 4.350848 5.001133 1.378737 4.458371 13 O 4.546426 2.403471 2.671947 3.571321 1.211333 14 O 3.549010 2.356930 3.235017 3.528828 1.376023 15 C 4.987372 3.695255 4.498039 4.026086 2.399006 16 H 5.213456 4.353799 5.222529 4.670333 3.250199 17 H 5.563408 4.077300 4.669406 4.772269 2.662109 18 H 5.426106 3.977216 4.823292 3.395530 2.700930 19 C 6.798994 5.651634 6.323369 2.415834 5.509990 20 H 7.392701 6.294941 6.851007 3.249763 6.305144 21 H 6.988469 6.087501 6.881178 2.813261 5.923568 22 H 7.184698 5.755334 6.396956 2.614729 5.355646 11 12 13 14 15 11 O 0.000000 12 O 2.263775 0.000000 13 O 3.416313 4.738697 0.000000 14 O 3.241347 4.896379 2.269540 0.000000 15 C 3.297775 5.381140 2.688249 1.456428 0.000000 16 H 3.926930 6.004947 3.725879 2.001348 1.093910 17 H 4.052997 6.106565 2.557054 2.100215 1.093767 18 H 2.455137 4.671689 2.812114 2.080678 1.098985 19 C 2.695168 1.453284 5.624437 5.820615 5.990862 20 H 3.716193 2.002345 6.375586 6.747803 7.003527 21 H 2.911166 2.079259 6.177996 5.993151 6.091483 22 H 2.499897 2.102994 5.261768 5.689352 5.643344 16 17 18 19 20 16 H 0.000000 17 H 1.818185 0.000000 18 H 1.817245 1.810480 0.000000 19 C 6.572896 6.699351 5.092198 0.000000 20 H 7.623320 7.673442 6.126483 1.095344 0.000000 21 H 6.505916 6.910646 5.186280 1.093581 1.814185 22 H 6.302543 6.233148 4.661913 1.095617 1.815842 21 22 21 H 0.000000 22 H 1.803249 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 -0.543730 1.118414 0.183882 2 1 0 -0.760437 1.652786 1.114338 3 6 0 0.065547 1.751220 -0.938382 4 1 0 -0.330831 1.809367 -1.937253 5 6 0 1.304464 2.141936 -0.464123 6 1 0 1.929816 2.958058 -0.777568 7 6 0 1.503674 1.303252 0.677108 8 1 0 1.884835 1.742637 1.605479 9 6 0 -1.423310 -0.066198 -0.022899 10 6 0 1.696648 -0.163214 0.635053 11 8 0 -1.157137 -1.198260 -0.343846 12 8 0 -2.715726 0.337034 0.237835 13 8 0 1.651717 -0.919005 1.580616 14 8 0 2.012705 -0.587131 -0.635317 15 6 0 1.995025 -2.028447 -0.843834 16 1 0 2.337594 -2.121477 -1.878547 17 1 0 2.669134 -2.518497 -0.135489 18 1 0 0.961327 -2.380611 -0.720482 19 6 0 -3.763109 -0.658316 0.081948 20 1 0 -4.608321 -0.201756 0.608206 21 1 0 -3.966916 -0.786848 -0.984758 22 1 0 -3.459927 -1.606648 0.539249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4059725 0.6811037 0.5551087 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 426.7545315801 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.005574 0.016917 0.010263 Ang= -2.36 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) = -0.149273259635 A.U. after 16 cycles NFock= 15 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 0.004077942 0.001042084 -0.000441571 2 1 0.001600135 0.000834963 -0.000055439 3 6 -0.002198229 -0.000315079 -0.001184623 4 1 -0.000832463 -0.000206617 -0.000074822 5 6 0.000278091 -0.001746335 0.003360943 6 1 0.001080644 -0.000305850 0.000342006 7 6 -0.003200725 0.002154753 -0.002714528 8 1 -0.000406557 0.000169110 0.000402047 9 6 0.001561567 -0.000236103 0.000172752 10 6 -0.000820345 -0.001268630 0.000672911 11 8 -0.000027293 0.000100318 -0.000542565 12 8 -0.000973376 -0.000581077 0.000118744 13 8 0.000109701 -0.000092516 -0.000375291 14 8 -0.000517881 0.000395635 0.000095323 15 6 0.000230231 0.000054114 -0.000168194 16 1 0.000176945 0.000044314 0.000114368 17 1 -0.000137987 -0.000042249 0.000065839 18 1 -0.000090831 -0.000117785 0.000048342 19 6 -0.000040193 0.000204515 0.000216319 20 1 0.000004250 -0.000082245 0.000004858 21 1 0.000088806 -0.000011009 -0.000065188 22 1 0.000037567 0.000005691 0.000007770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077942 RMS 0.001061804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012031949 RMS 0.002174806 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 --- -0.13098 -0.00103 0.00024 0.00050 0.00645 Eigenvalues --- 0.01127 0.01499 0.01580 0.01849 0.02785 Eigenvalues --- 0.03298 0.04826 0.05096 0.06010 0.06012 Eigenvalues --- 0.06038 0.06048 0.08070 0.08898 0.08977 Eigenvalues --- 0.09290 0.09784 0.11260 0.11403 0.11751 Eigenvalues --- 0.12885 0.13667 0.13999 0.14280 0.14296 Eigenvalues --- 0.14857 0.14885 0.15155 0.16206 0.17007 Eigenvalues --- 0.18018 0.21523 0.21780 0.23409 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26719 0.26990 Eigenvalues --- 0.27696 0.27712 0.28190 0.29376 0.36004 Eigenvalues --- 0.36518 0.39469 0.39772 0.49535 0.50020 Eigenvalues --- 0.50975 0.52038 0.80706 0.91395 0.91873 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.38169 0.36431 -0.32230 0.31411 -0.31081 D1 A6 A7 D13 R2 1 0.30309 0.17906 0.17292 0.16098 0.15680 RFO step: Lambda0=5.323755214D-04 Lambda=-2.08687926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16436892 RMS(Int)= 0.03821766 Iteration 2 RMS(Cart)= 0.10230054 RMS(Int)= 0.00471018 Iteration 3 RMS(Cart)= 0.00701074 RMS(Int)= 0.00009601 Iteration 4 RMS(Cart)= 0.00002347 RMS(Int)= 0.00009528 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06859 0.00003 0.00000 0.00230 0.00230 2.07089 R2 2.69320 -0.00327 0.00000 -0.01409 -0.01409 2.67911 R3 2.81545 0.00020 0.00000 0.00016 0.00016 2.81561 R4 2.03375 0.00041 0.00000 -0.00058 -0.00058 2.03318 R5 2.61336 -0.00263 0.00000 0.01285 0.01285 2.62621 R6 2.03123 0.00015 0.00000 0.00235 0.00235 2.03358 R7 2.70269 -0.00324 0.00000 -0.02047 -0.02047 2.68223 R8 2.07028 0.00028 0.00000 0.00145 0.00145 2.07173 R9 2.79624 0.00076 0.00000 0.00526 0.00526 2.80150 R10 2.27978 -0.00001 0.00000 0.00145 0.00145 2.28123 R11 2.60543 0.00081 0.00000 0.00071 0.00071 2.60614 R12 2.28909 -0.00026 0.00000 -0.00052 -0.00052 2.28857 R13 2.60031 -0.00035 0.00000 -0.00286 -0.00286 2.59745 R14 2.74631 -0.00015 0.00000 -0.00038 -0.00038 2.74593 R15 2.75225 0.00008 0.00000 0.00113 0.00113 2.75338 R16 2.06719 -0.00006 0.00000 -0.00093 -0.00093 2.06626 R17 2.06692 -0.00004 0.00000 0.00041 0.00041 2.06733 R18 2.07678 0.00014 0.00000 0.00242 0.00242 2.07920 R19 2.06990 -0.00003 0.00000 -0.00028 -0.00028 2.06962 R20 2.06657 0.00005 0.00000 0.00037 0.00037 2.06694 R21 2.07042 0.00001 0.00000 0.00035 0.00035 2.07077 A1 2.13793 -0.00105 0.00000 -0.00539 -0.00579 2.13214 A2 1.97061 0.00163 0.00000 0.02123 0.02097 1.99158 A3 2.08994 -0.00004 0.00000 0.00202 0.00172 2.09167 A4 2.21105 0.00505 0.00000 0.00153 0.00152 2.21257 A5 1.81150 -0.01203 0.00000 -0.01409 -0.01410 1.79740 A6 2.25619 0.00677 0.00000 0.01175 0.01173 2.26792 A7 2.25973 0.00527 0.00000 0.00872 0.00872 2.26845 A8 1.80570 -0.00827 0.00000 0.00910 0.00910 1.81481 A9 2.21042 0.00282 0.00000 -0.01806 -0.01806 2.19236 A10 2.08227 0.00012 0.00000 0.00964 0.00938 2.09165 A11 2.18542 -0.00021 0.00000 0.00007 -0.00020 2.18521 A12 1.95647 0.00034 0.00000 0.00421 0.00392 1.96040 A13 2.28204 -0.00069 0.00000 -0.00174 -0.00174 2.28030 A14 1.86986 0.00123 0.00000 0.00520 0.00519 1.87505 A15 2.13125 -0.00054 0.00000 -0.00342 -0.00342 2.12783 A16 2.20350 0.00065 0.00000 0.00645 0.00643 2.20993 A17 1.94068 -0.00061 0.00000 -0.01184 -0.01186 1.92883 A18 2.13763 -0.00004 0.00000 0.00487 0.00485 2.14248 A19 2.04315 -0.00017 0.00000 -0.00108 -0.00108 2.04207 A20 2.02002 -0.00004 0.00000 0.00221 0.00221 2.02223 A21 1.78829 -0.00001 0.00000 0.00198 0.00197 1.79026 A22 1.92111 0.00000 0.00000 0.00775 0.00774 1.92885 A23 1.88859 0.00011 0.00000 -0.01216 -0.01215 1.87643 A24 1.96218 -0.00005 0.00000 -0.00012 -0.00014 1.96204 A25 1.95355 0.00010 0.00000 0.00204 0.00203 1.95558 A26 1.94276 -0.00013 0.00000 0.00027 0.00028 1.94304 A27 1.79170 0.00016 0.00000 0.00089 0.00089 1.79259 A28 1.89594 -0.00011 0.00000 0.00051 0.00051 1.89644 A29 1.92690 -0.00008 0.00000 -0.00159 -0.00159 1.92530 A30 1.95393 0.00006 0.00000 0.00098 0.00098 1.95491 A31 1.95388 -0.00002 0.00000 -0.00033 -0.00033 1.95355 A32 1.93582 0.00000 0.00000 -0.00040 -0.00040 1.93542 D1 -2.14729 -0.00181 0.00000 -0.05810 -0.05796 -2.20524 D2 1.08821 0.00022 0.00000 -0.05007 -0.04997 1.03824 D3 0.53303 -0.00001 0.00000 -0.00673 -0.00683 0.52620 D4 -2.51465 0.00202 0.00000 0.00130 0.00116 -2.51350 D5 -2.31718 0.00012 0.00000 -0.32390 -0.32371 -2.64089 D6 0.81495 0.00019 0.00000 -0.31833 -0.31815 0.49680 D7 1.24418 -0.00090 0.00000 -0.36449 -0.36467 0.87951 D8 -1.90687 -0.00083 0.00000 -0.35892 -0.35911 -2.26598 D9 -2.65864 -0.00230 0.00000 -0.01324 -0.01325 -2.67190 D10 0.35785 -0.00385 0.00000 -0.01668 -0.01670 0.34115 D11 0.58024 -0.00002 0.00000 -0.00409 -0.00407 0.57617 D12 -2.68645 -0.00157 0.00000 -0.00753 -0.00752 -2.69397 D13 -2.35954 0.00069 0.00000 -0.00060 -0.00055 -2.36009 D14 1.17391 -0.00020 0.00000 -0.04607 -0.04613 1.12779 D15 0.66171 -0.00052 0.00000 -0.00141 -0.00135 0.66036 D16 -2.08801 -0.00141 0.00000 -0.04689 -0.04693 -2.13494 D17 -2.91906 0.00033 0.00000 0.11384 0.11383 -2.80523 D18 0.27798 0.00050 0.00000 0.12440 0.12439 0.40237 D19 0.59020 -0.00047 0.00000 0.07003 0.07004 0.66024 D20 -2.49595 -0.00030 0.00000 0.08059 0.08061 -2.41534 D21 3.12748 0.00013 0.00000 0.00835 0.00835 3.13583 D22 -0.02258 0.00019 0.00000 0.01333 0.01333 -0.00924 D23 -2.96139 -0.00020 0.00000 0.02212 0.02213 -2.93926 D24 0.23320 -0.00006 0.00000 0.03213 0.03212 0.26532 D25 2.86739 0.00000 0.00000 0.00846 0.00846 2.87585 D26 -1.34432 0.00010 0.00000 0.01026 0.01026 -1.33406 D27 0.78191 -0.00003 0.00000 0.00909 0.00909 0.79100 D28 -3.07616 0.00029 0.00000 0.13048 0.13047 -2.94569 D29 -0.98560 0.00022 0.00000 0.13501 0.13503 -0.85057 D30 1.14088 0.00013 0.00000 0.13239 0.13238 1.27326 Item Value Threshold Converged? Maximum Force 0.012032 0.000450 NO RMS Force 0.002175 0.000300 NO Maximum Displacement 0.971031 0.001800 NO RMS Displacement 0.253516 0.001200 NO Predicted change in Energy=-1.332866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679801 1.050312 -0.160835 2 1 0 -0.941644 1.640286 0.724772 3 6 0 -0.094463 1.635827 -1.311699 4 1 0 -0.449000 1.558823 -2.324593 5 6 0 1.081149 2.188091 -0.817437 6 1 0 1.654278 3.026410 -1.173509 7 6 0 1.296455 1.498991 0.404612 8 1 0 1.586833 2.057642 1.302101 9 6 0 -1.428322 -0.232386 -0.280744 10 6 0 1.573659 0.048075 0.530243 11 8 0 -1.118223 -1.278572 -0.797084 12 8 0 -2.646948 -0.059320 0.341305 13 8 0 1.443344 -0.628716 1.526051 14 8 0 2.094577 -0.446042 -0.641836 15 6 0 2.166428 -1.897754 -0.743313 16 1 0 2.784375 -2.043865 -1.633454 17 1 0 2.622615 -2.322804 0.155591 18 1 0 1.141266 -2.270771 -0.886456 19 6 0 -3.555367 -1.193438 0.339865 20 1 0 -4.289114 -0.915362 1.103897 21 1 0 -4.008408 -1.277632 -0.652112 22 1 0 -3.018130 -2.111462 0.603284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095870 0.000000 3 C 1.417722 2.205663 0.000000 4 H 2.234659 3.089978 1.075910 0.000000 5 C 2.196955 2.601959 1.389731 2.238047 0.000000 6 H 3.221551 3.501945 2.238506 2.811154 1.076124 7 C 2.103955 2.265293 2.213390 3.240178 1.419373 8 H 2.879674 2.626916 3.136341 4.188836 2.182928 9 C 1.489959 2.180556 2.516400 2.888740 3.527633 10 C 2.561278 2.983240 2.948954 3.810983 2.576523 11 O 2.453717 3.296508 3.131554 3.291193 4.105533 12 O 2.313676 2.437985 3.481541 3.815282 4.504692 13 O 3.189430 3.388006 3.942820 4.815989 3.682054 14 O 3.188669 3.929252 3.094316 3.649786 2.827813 15 C 4.139009 4.932861 4.233307 4.613982 4.228174 16 H 4.872684 5.746079 4.683094 4.889963 4.634254 17 H 4.731172 5.360410 5.020579 5.536530 4.865293 18 H 3.856476 4.714970 4.119389 4.388961 4.459801 19 C 3.681576 3.874235 4.765529 4.931916 5.854175 20 H 4.300066 4.228550 5.471633 5.711621 6.493279 21 H 4.091492 4.451416 4.923644 4.848923 6.159721 22 H 4.006055 4.289775 5.124175 5.351998 6.108084 6 7 8 9 10 6 H 0.000000 7 C 2.225199 0.000000 8 H 2.659268 1.096311 0.000000 9 C 4.573751 3.300271 4.103753 0.000000 10 C 3.432163 1.482491 2.152741 3.122218 0.000000 11 O 5.134328 3.871640 4.780610 1.207175 3.281465 12 O 5.506081 4.240609 4.830068 1.379111 4.226198 13 O 4.548853 2.409635 2.699493 3.415853 1.211059 14 O 3.540404 2.348447 3.210160 3.547795 1.374509 15 C 4.969382 3.689507 4.490524 3.988689 2.399911 16 H 5.215013 4.349649 5.184009 4.781014 3.244015 17 H 5.596273 4.053002 4.644958 4.579337 2.619493 18 H 5.329701 3.987737 4.870675 3.335369 2.751554 19 C 6.872977 5.549193 6.159354 2.415181 5.280578 20 H 7.486525 6.125086 6.588232 3.250819 5.969036 21 H 7.131805 6.080121 6.800715 2.808433 5.857894 22 H 7.168411 5.629430 6.251037 2.615324 5.074786 11 12 13 14 15 11 O 0.000000 12 O 2.262633 0.000000 13 O 3.518649 4.296315 0.000000 14 O 3.322543 4.857796 2.270949 0.000000 15 C 3.342934 5.265436 2.698763 1.457028 0.000000 16 H 4.063921 6.110431 3.712612 2.003039 1.093416 17 H 3.998985 5.738131 2.477655 2.106407 1.093985 18 H 2.469360 4.555050 2.933903 2.073229 1.100267 19 C 2.690646 1.453083 5.168468 5.783097 5.865856 20 H 3.714863 2.002764 5.755124 6.634709 6.786111 21 H 2.893819 2.079600 5.906528 6.159389 6.206566 22 H 2.502875 2.101831 4.791115 5.519395 5.360842 16 17 18 19 20 16 H 0.000000 17 H 1.817872 0.000000 18 H 1.819148 1.811895 0.000000 19 C 6.693993 6.283064 4.972210 0.000000 20 H 7.668172 7.117035 5.940343 1.095197 0.000000 21 H 6.905943 6.761304 5.249799 1.093779 1.814828 22 H 6.219054 5.662429 4.421005 1.095802 1.815673 21 22 21 H 0.000000 22 H 1.803314 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 -0.471402 1.174890 0.075966 2 1 0 -0.682988 1.696386 1.016288 3 6 0 0.255820 1.783908 -0.977686 4 1 0 -0.054307 1.878658 -2.003564 5 6 0 1.476342 2.081456 -0.383428 6 1 0 2.190377 2.851407 -0.618739 7 6 0 1.519198 1.234358 0.754645 8 1 0 1.846892 1.635157 1.721017 9 6 0 -1.403386 0.050574 -0.219492 10 6 0 1.560386 -0.247065 0.716301 11 8 0 -1.234031 -0.967384 -0.845873 12 8 0 -2.610306 0.346314 0.378697 13 8 0 1.275733 -1.001289 1.620060 14 8 0 2.057068 -0.684089 -0.488520 15 6 0 1.907124 -2.107913 -0.759026 16 1 0 2.539335 -2.250787 -1.639626 17 1 0 2.245180 -2.698572 0.097503 18 1 0 0.845034 -2.293125 -0.978679 19 6 0 -3.682935 -0.619883 0.213223 20 1 0 -4.402412 -0.314893 0.980549 21 1 0 -4.092420 -0.518711 -0.795954 22 1 0 -3.309289 -1.635881 0.383272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3661874 0.7021718 0.5778959 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 428.0730706920 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 -0.011503 0.016062 0.022973 Ang= -3.47 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) = -0.149925860640 A.U. after 17 cycles NFock= 16 Conv=0.27D-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 -0.004187589 -0.001430216 0.000737547 2 1 -0.001815322 -0.000326725 0.000177691 3 6 0.002632237 0.000106881 -0.001505256 4 1 0.000235683 -0.000042403 -0.000426766 5 6 -0.000323664 0.002424249 -0.001793472 6 1 -0.000496507 0.000139500 -0.000548873 7 6 0.002540836 -0.001564705 0.002355637 8 1 0.000699702 -0.000010748 -0.000181393 9 6 -0.000711896 0.001791694 0.001397786 10 6 0.001155643 0.000692071 0.000796244 11 8 0.000839729 -0.000059802 -0.000740034 12 8 0.000098037 -0.000308116 -0.000039910 13 8 -0.000167798 -0.000761664 -0.000105686 14 8 -0.001040089 -0.000620586 -0.000166538 15 6 -0.000467476 0.000254397 -0.000201876 16 1 0.000178274 -0.000146628 -0.000026255 17 1 0.000075270 -0.000062960 0.000058482 18 1 0.000563181 -0.000092875 0.000027317 19 6 0.000142711 0.000004925 0.000106295 20 1 0.000017614 -0.000022445 0.000015619 21 1 0.000073228 0.000026582 0.000014820 22 1 -0.000041803 0.000009575 0.000048621 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187589 RMS 0.001030611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006969625 RMS 0.001523042 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 --- -0.13202 -0.00039 0.00026 0.00050 0.00664 Eigenvalues --- 0.01126 0.01501 0.01582 0.01860 0.02783 Eigenvalues --- 0.03310 0.04827 0.05095 0.06010 0.06012 Eigenvalues --- 0.06038 0.06048 0.08090 0.08899 0.08970 Eigenvalues --- 0.09310 0.09774 0.11261 0.11403 0.11751 Eigenvalues --- 0.12882 0.13677 0.14016 0.14283 0.14296 Eigenvalues --- 0.14858 0.14885 0.15158 0.16237 0.17006 Eigenvalues --- 0.18017 0.21527 0.21786 0.23467 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26719 0.26991 Eigenvalues --- 0.27696 0.27712 0.28190 0.29411 0.36008 Eigenvalues --- 0.36520 0.39469 0.39832 0.49546 0.50048 Eigenvalues --- 0.50975 0.52119 0.80788 0.91395 0.91874 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.38218 -0.36359 0.32268 -0.31519 0.31090 D1 A6 A7 D13 R2 1 -0.30357 -0.17865 -0.17255 -0.16009 -0.15619 RFO step: Lambda0=1.901635825D-04 Lambda=-1.48463302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12805187 RMS(Int)= 0.06293025 Iteration 2 RMS(Cart)= 0.11633709 RMS(Int)= 0.02060042 Iteration 3 RMS(Cart)= 0.05705147 RMS(Int)= 0.00145127 Iteration 4 RMS(Cart)= 0.00205680 RMS(Int)= 0.00005111 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00005109 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07089 0.00040 0.00000 0.00187 0.00187 2.07277 R2 2.67911 0.00383 0.00000 0.01900 0.01900 2.69811 R3 2.81561 -0.00152 0.00000 -0.00672 -0.00672 2.80889 R4 2.03318 0.00033 0.00000 0.00166 0.00166 2.03484 R5 2.62621 0.00247 0.00000 -0.00385 -0.00385 2.62236 R6 2.03358 0.00003 0.00000 -0.00123 -0.00123 2.03235 R7 2.68223 0.00386 0.00000 0.01859 0.01859 2.70081 R8 2.07173 0.00003 0.00000 -0.00349 -0.00349 2.06823 R9 2.80150 0.00081 0.00000 0.00551 0.00551 2.80701 R10 2.28123 0.00058 0.00000 0.00569 0.00569 2.28693 R11 2.60614 -0.00023 0.00000 -0.00716 -0.00716 2.59898 R12 2.28857 0.00036 0.00000 0.00123 0.00123 2.28980 R13 2.59745 0.00024 0.00000 -0.00116 -0.00116 2.59629 R14 2.74593 -0.00013 0.00000 0.00042 0.00042 2.74635 R15 2.75338 0.00008 0.00000 -0.00150 -0.00150 2.75188 R16 2.06626 0.00014 0.00000 0.00120 0.00120 2.06746 R17 2.06733 0.00010 0.00000 0.00127 0.00127 2.06860 R18 2.07920 -0.00050 0.00000 -0.00224 -0.00224 2.07696 R19 2.06962 -0.00001 0.00000 0.00001 0.00001 2.06964 R20 2.06694 -0.00005 0.00000 -0.00002 -0.00002 2.06693 R21 2.07077 -0.00002 0.00000 -0.00045 -0.00045 2.07032 A1 2.13214 0.00121 0.00000 0.00145 0.00146 2.13360 A2 1.99158 -0.00104 0.00000 -0.00894 -0.00895 1.98263 A3 2.09167 -0.00019 0.00000 0.00853 0.00853 2.10020 A4 2.21257 -0.00294 0.00000 0.00388 0.00386 2.21643 A5 1.79740 0.00697 0.00000 0.00649 0.00648 1.80388 A6 2.26792 -0.00394 0.00000 -0.01117 -0.01118 2.25674 A7 2.26845 -0.00351 0.00000 -0.00903 -0.00912 2.25934 A8 1.81481 0.00556 0.00000 -0.00209 -0.00216 1.81265 A9 2.19236 -0.00178 0.00000 0.01367 0.01361 2.20597 A10 2.09165 -0.00020 0.00000 0.00181 0.00164 2.09329 A11 2.18521 0.00012 0.00000 -0.01937 -0.01954 2.16568 A12 1.96040 -0.00007 0.00000 0.00843 0.00825 1.96865 A13 2.28030 -0.00156 0.00000 -0.02385 -0.02387 2.25643 A14 1.87505 0.00103 0.00000 0.01929 0.01927 1.89432 A15 2.12783 0.00052 0.00000 0.00452 0.00450 2.13233 A16 2.20993 0.00071 0.00000 0.01084 0.01080 2.22073 A17 1.92883 -0.00005 0.00000 -0.00650 -0.00654 1.92228 A18 2.14248 -0.00063 0.00000 -0.00328 -0.00333 2.13915 A19 2.04207 -0.00007 0.00000 -0.00198 -0.00198 2.04010 A20 2.02223 0.00070 0.00000 0.00937 0.00937 2.03160 A21 1.79026 0.00012 0.00000 0.00225 0.00224 1.79251 A22 1.92885 -0.00009 0.00000 0.00608 0.00608 1.93493 A23 1.87643 0.00047 0.00000 -0.00441 -0.00441 1.87202 A24 1.96204 -0.00020 0.00000 -0.00452 -0.00453 1.95751 A25 1.95558 -0.00011 0.00000 -0.00085 -0.00085 1.95473 A26 1.94304 -0.00014 0.00000 0.00166 0.00166 1.94471 A27 1.79259 0.00001 0.00000 -0.00183 -0.00183 1.79076 A28 1.89644 -0.00008 0.00000 0.00444 0.00444 1.90089 A29 1.92530 0.00005 0.00000 -0.00413 -0.00414 1.92117 A30 1.95491 0.00005 0.00000 0.00204 0.00204 1.95695 A31 1.95355 -0.00005 0.00000 -0.00048 -0.00048 1.95307 A32 1.93542 0.00002 0.00000 -0.00012 -0.00012 1.93530 D1 -2.20524 0.00135 0.00000 0.03443 0.03440 -2.17085 D2 1.03824 0.00063 0.00000 0.04295 0.04296 1.08121 D3 0.52620 0.00105 0.00000 0.03546 0.03545 0.56165 D4 -2.51350 0.00034 0.00000 0.04398 0.04401 -2.46949 D5 -2.64089 -0.00008 0.00000 -0.47643 -0.47648 -3.11737 D6 0.49680 -0.00035 0.00000 -0.48795 -0.48792 0.00889 D7 0.87951 -0.00030 0.00000 -0.47934 -0.47937 0.40014 D8 -2.26598 -0.00057 0.00000 -0.49085 -0.49081 -2.75679 D9 -2.67190 0.00090 0.00000 0.00507 0.00518 -2.66671 D10 0.34115 0.00311 0.00000 0.02782 0.02775 0.36890 D11 0.57617 0.00003 0.00000 0.01267 0.01273 0.58891 D12 -2.69397 0.00224 0.00000 0.03541 0.03530 -2.65866 D13 -2.36009 -0.00156 0.00000 -0.03687 -0.03693 -2.39702 D14 1.12779 -0.00102 0.00000 -0.00532 -0.00545 1.12234 D15 0.66036 0.00031 0.00000 -0.01756 -0.01743 0.64293 D16 -2.13494 0.00086 0.00000 0.01399 0.01405 -2.12090 D17 -2.80523 -0.00030 0.00000 -0.00582 -0.00580 -2.81104 D18 0.40237 -0.00075 0.00000 -0.02365 -0.02369 0.37868 D19 0.66024 0.00024 0.00000 0.02434 0.02438 0.68462 D20 -2.41534 -0.00021 0.00000 0.00651 0.00649 -2.40885 D21 3.13583 0.00038 0.00000 0.03940 0.03948 -3.10787 D22 -0.00924 0.00014 0.00000 0.02903 0.02894 0.01970 D23 -2.93926 -0.00027 0.00000 -0.01300 -0.01306 -2.95231 D24 0.26532 -0.00076 0.00000 -0.03065 -0.03059 0.23473 D25 2.87585 0.00002 0.00000 0.06600 0.06601 2.94186 D26 -1.33406 0.00005 0.00000 0.06938 0.06938 -1.26467 D27 0.79100 0.00005 0.00000 0.06950 0.06949 0.86050 D28 -2.94569 0.00019 0.00000 0.12573 0.12572 -2.81997 D29 -0.85057 -0.00001 0.00000 0.12459 0.12459 -0.72598 D30 1.27326 0.00007 0.00000 0.12748 0.12748 1.40074 Item Value Threshold Converged? Maximum Force 0.006970 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.889448 0.001800 NO RMS Displacement 0.279174 0.001200 NO Predicted change in Energy=-1.390499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728605 1.172252 -0.323337 2 1 0 -1.096700 1.804968 0.493537 3 6 0 0.032638 1.698308 -1.410682 4 1 0 -0.191538 1.611656 -2.460307 5 6 0 1.170655 2.197690 -0.793242 6 1 0 1.821071 2.996511 -1.102254 7 6 0 1.219346 1.498142 0.452108 8 1 0 1.469464 2.036533 1.371578 9 6 0 -1.488334 -0.095335 -0.482795 10 6 0 1.408353 0.029974 0.575341 11 8 0 -1.313789 -0.999725 -1.267760 12 8 0 -2.487685 -0.127873 0.461531 13 8 0 1.150387 -0.664613 1.534112 14 8 0 1.994935 -0.468605 -0.562610 15 6 0 2.022588 -1.918555 -0.694879 16 1 0 2.798470 -2.076507 -1.449871 17 1 0 2.272809 -2.392400 0.259656 18 1 0 1.031405 -2.232451 -1.051253 19 6 0 -3.320908 -1.318104 0.496010 20 1 0 -3.873253 -1.196054 1.433822 21 1 0 -3.982213 -1.313277 -0.375189 22 1 0 -2.693534 -2.216204 0.505135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096861 0.000000 3 C 1.427776 2.216490 0.000000 4 H 2.246811 3.095461 1.076790 0.000000 5 C 2.208963 2.636461 1.387694 2.231168 0.000000 6 H 3.230399 3.532663 2.231356 2.795125 1.075474 7 C 2.121799 2.336648 2.217731 3.238154 1.429208 8 H 2.907098 2.722090 3.149576 4.197950 2.191279 9 C 1.486403 2.172038 2.528139 2.916513 3.524849 10 C 2.584378 3.071251 2.936021 3.778429 2.574589 11 O 2.439643 3.318975 3.018721 3.082357 4.076897 12 O 2.323942 2.381540 3.632099 4.103095 4.512886 13 O 3.217888 3.497288 3.937585 4.789316 3.689141 14 O 3.188626 3.980299 3.043903 3.565025 2.800313 15 C 4.154539 5.000690 4.189746 4.525646 4.204632 16 H 4.925827 5.832240 4.679807 4.854243 4.620573 17 H 4.696287 5.387596 4.954018 5.431728 4.836555 18 H 3.901218 4.818294 4.071559 4.272959 4.439832 19 C 3.686902 3.834148 4.896988 5.207328 5.847830 20 H 4.311066 4.195177 5.632452 6.050000 6.474435 21 H 4.094693 4.336395 5.124541 5.222276 6.249296 22 H 4.003617 4.326642 5.140601 5.450353 6.008344 6 7 8 9 10 6 H 0.000000 7 C 2.241255 0.000000 8 H 2.676757 1.094462 0.000000 9 C 4.571148 3.277918 4.090492 0.000000 10 C 3.432929 1.485405 2.159631 3.086446 0.000000 11 O 5.081795 3.951463 4.891979 1.210189 3.444903 12 O 5.547303 4.047973 4.601289 1.375322 3.900894 13 O 4.561148 2.419296 2.724778 3.369695 1.211709 14 O 3.511192 2.345055 3.208257 3.504122 1.373897 15 C 4.936034 3.692505 4.496544 3.961778 2.405724 16 H 5.177997 4.346179 5.161775 4.820474 3.235919 17 H 5.576668 4.035238 4.636505 4.469222 2.591301 18 H 5.288498 4.026505 4.928106 3.352536 2.811844 19 C 6.900022 5.342946 5.913364 2.410716 4.918284 20 H 7.512296 5.844400 6.244846 3.251590 5.489580 21 H 7.265053 5.970319 6.632736 2.777479 5.636136 22 H 7.080801 5.395350 6.013904 2.631843 4.677149 11 12 13 14 15 11 O 0.000000 12 O 2.264642 0.000000 13 O 3.746325 3.830677 0.000000 14 O 3.424468 4.610731 2.268904 0.000000 15 C 3.507685 4.988625 2.702130 1.456233 0.000000 16 H 4.254797 5.949290 3.689685 2.004557 1.094054 17 H 4.139593 5.275523 2.422668 2.110527 1.094658 18 H 2.658275 4.370556 3.025953 2.068410 1.099080 19 C 2.690869 1.453307 4.636506 5.486394 5.507423 20 H 3.726653 2.001539 5.052667 6.241038 6.309858 21 H 2.831163 2.083002 5.514506 6.039445 6.043690 22 H 2.554736 2.098905 4.271061 5.116242 4.875494 16 17 18 19 20 16 H 0.000000 17 H 1.816202 0.000000 18 H 1.818167 1.812499 0.000000 19 C 6.465943 5.700847 4.708788 0.000000 20 H 7.321391 6.370556 5.595122 1.095204 0.000000 21 H 6.907613 6.379093 5.141819 1.093771 1.816076 22 H 5.831267 4.975528 4.037051 1.095565 1.815186 21 22 21 H 0.000000 22 H 1.803036 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 -0.373864 1.319395 0.033287 2 1 0 -0.645768 1.871867 0.941002 3 6 0 0.553433 1.833976 -0.922679 4 1 0 0.384248 1.979616 -1.976075 5 6 0 1.730980 1.948604 -0.197464 6 1 0 2.559995 2.618341 -0.341793 7 6 0 1.543524 1.056099 0.902959 8 1 0 1.845890 1.359682 1.910064 9 6 0 -1.382123 0.304402 -0.369947 10 6 0 1.396146 -0.415562 0.765405 11 8 0 -1.360500 -0.469775 -1.299860 12 8 0 -2.423199 0.341542 0.527990 13 8 0 0.929907 -1.184844 1.577233 14 8 0 1.931071 -0.834975 -0.428555 15 6 0 1.647235 -2.209122 -0.818138 16 1 0 2.416579 -2.409929 -1.569630 17 1 0 1.724498 -2.882024 0.041810 18 1 0 0.636515 -2.223581 -1.249662 19 6 0 -3.498533 -0.615316 0.327534 20 1 0 -4.070076 -0.530875 1.257953 21 1 0 -4.084597 -0.312383 -0.544874 22 1 0 -3.086302 -1.621142 0.190991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2923532 0.7401401 0.6164079 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 429.5500502233 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998393 -0.038942 0.009461 0.040056 Ang= -6.50 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) = -0.150306371463 A.U. after 17 cycles NFock= 16 Conv=0.33D-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 0.001668618 0.001062588 -0.000862404 2 1 0.002139815 0.000131828 -0.000278713 3 6 -0.000618000 -0.000969236 0.002985669 4 1 -0.001016956 -0.000322174 0.000157805 5 6 -0.001501851 -0.002586772 0.002909125 6 1 0.000293742 -0.000173400 0.000689077 7 6 -0.000881001 0.001100894 -0.004352628 8 1 -0.000752137 -0.000219486 0.000213283 9 6 0.002485691 0.000210336 -0.002499203 10 6 -0.001588183 0.001481138 0.001942128 11 8 -0.000633987 -0.000007750 0.000683818 12 8 -0.000503606 0.000445201 0.000376911 13 8 0.000475902 0.000644417 -0.001118651 14 8 -0.000224959 -0.000867989 -0.000822381 15 6 -0.000175918 0.000290712 -0.000260369 16 1 0.000019286 -0.000178182 -0.000042672 17 1 0.000008953 -0.000017738 0.000090848 18 1 0.000629249 0.000039893 0.000192012 19 6 0.000137604 -0.000130655 -0.000109473 20 1 0.000043696 0.000035613 0.000051613 21 1 0.000024870 0.000032528 -0.000037293 22 1 -0.000030829 -0.000001767 0.000091498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352628 RMS 0.001147090 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 0.005937428 RMS 0.001472806 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 --- -0.13224 0.00021 0.00050 0.00084 0.00666 Eigenvalues --- 0.01126 0.01501 0.01580 0.01859 0.02784 Eigenvalues --- 0.03311 0.04829 0.05097 0.06010 0.06012 Eigenvalues --- 0.06037 0.06047 0.08098 0.08901 0.08990 Eigenvalues --- 0.09331 0.09788 0.11263 0.11403 0.11754 Eigenvalues --- 0.12884 0.13682 0.14034 0.14285 0.14298 Eigenvalues --- 0.14857 0.14885 0.15159 0.16249 0.17009 Eigenvalues --- 0.18019 0.21528 0.21786 0.23475 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26719 0.26991 Eigenvalues --- 0.27696 0.27712 0.28190 0.29418 0.36011 Eigenvalues --- 0.36521 0.39471 0.39859 0.49560 0.50078 Eigenvalues --- 0.50978 0.52185 0.80873 0.91395 0.91876 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.38211 0.36431 -0.32211 0.31409 -0.31103 D1 A6 A7 D13 R2 1 0.30380 0.17837 0.17302 0.16001 0.15618 RFO step: Lambda0=8.079833229D-05 Lambda=-5.41190066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05056324 RMS(Int)= 0.00184085 Iteration 2 RMS(Cart)= 0.00208232 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00001558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07277 -0.00085 0.00000 -0.00207 -0.00207 2.07070 R2 2.69811 -0.00547 0.00000 -0.01046 -0.01046 2.68764 R3 2.80889 -0.00112 0.00000 -0.00251 -0.00251 2.80639 R4 2.03484 0.00008 0.00000 0.00070 0.00070 2.03554 R5 2.62236 -0.00346 0.00000 0.00034 0.00034 2.62270 R6 2.03235 -0.00015 0.00000 0.00066 0.00066 2.03302 R7 2.70081 -0.00482 0.00000 -0.01212 -0.01212 2.68870 R8 2.06823 -0.00010 0.00000 0.00179 0.00179 2.07003 R9 2.80701 -0.00149 0.00000 -0.00370 -0.00370 2.80331 R10 2.28693 -0.00053 0.00000 -0.00193 -0.00193 2.28499 R11 2.59898 0.00049 0.00000 0.00439 0.00439 2.60337 R12 2.28980 -0.00136 0.00000 -0.00152 -0.00152 2.28828 R13 2.59629 0.00107 0.00000 0.00357 0.00357 2.59986 R14 2.74635 -0.00005 0.00000 -0.00053 -0.00053 2.74582 R15 2.75188 -0.00012 0.00000 -0.00151 -0.00151 2.75037 R16 2.06746 0.00007 0.00000 0.00036 0.00036 2.06782 R17 2.06860 0.00009 0.00000 0.00071 0.00071 2.06931 R18 2.07696 -0.00064 0.00000 -0.00254 -0.00254 2.07442 R19 2.06964 0.00003 0.00000 0.00029 0.00029 2.06992 R20 2.06693 0.00001 0.00000 0.00019 0.00019 2.06711 R21 2.07032 -0.00002 0.00000 -0.00091 -0.00091 2.06941 A1 2.13360 -0.00079 0.00000 -0.00365 -0.00369 2.12991 A2 1.98263 0.00187 0.00000 0.01403 0.01402 1.99665 A3 2.10020 -0.00094 0.00000 -0.00551 -0.00554 2.09466 A4 2.21643 0.00174 0.00000 -0.00818 -0.00819 2.20824 A5 1.80388 -0.00594 0.00000 -0.00364 -0.00364 1.80024 A6 2.25674 0.00414 0.00000 0.01248 0.01248 2.26922 A7 2.25934 0.00301 0.00000 0.00576 0.00576 2.26509 A8 1.81265 -0.00450 0.00000 0.00132 0.00132 1.81396 A9 2.20597 0.00135 0.00000 -0.00750 -0.00750 2.19847 A10 2.09329 0.00008 0.00000 0.00344 0.00341 2.09670 A11 2.16568 0.00051 0.00000 0.00664 0.00660 2.17228 A12 1.96865 -0.00041 0.00000 -0.00532 -0.00537 1.96328 A13 2.25643 0.00143 0.00000 0.01174 0.01174 2.26817 A14 1.89432 -0.00112 0.00000 -0.00844 -0.00844 1.88588 A15 2.13233 -0.00032 0.00000 -0.00328 -0.00328 2.12905 A16 2.22073 0.00006 0.00000 0.00119 0.00118 2.22191 A17 1.92228 0.00026 0.00000 0.00093 0.00093 1.92321 A18 2.13915 -0.00034 0.00000 -0.00240 -0.00241 2.13674 A19 2.04010 -0.00017 0.00000 -0.00245 -0.00245 2.03765 A20 2.03160 0.00039 0.00000 0.00121 0.00121 2.03281 A21 1.79251 0.00025 0.00000 0.00176 0.00176 1.79426 A22 1.93493 -0.00013 0.00000 0.00077 0.00077 1.93570 A23 1.87202 0.00022 0.00000 0.00085 0.00085 1.87287 A24 1.95751 -0.00008 0.00000 -0.00077 -0.00078 1.95674 A25 1.95473 -0.00014 0.00000 -0.00119 -0.00119 1.95354 A26 1.94471 -0.00009 0.00000 -0.00107 -0.00107 1.94364 A27 1.79076 -0.00011 0.00000 -0.00273 -0.00273 1.78803 A28 1.90089 -0.00005 0.00000 0.00617 0.00617 1.90706 A29 1.92117 0.00007 0.00000 -0.00370 -0.00370 1.91747 A30 1.95695 0.00007 0.00000 0.00063 0.00063 1.95758 A31 1.95307 -0.00004 0.00000 -0.00010 -0.00010 1.95296 A32 1.93530 0.00005 0.00000 -0.00032 -0.00032 1.93498 D1 -2.17085 -0.00111 0.00000 -0.02196 -0.02196 -2.19281 D2 1.08121 -0.00075 0.00000 -0.02890 -0.02885 1.05236 D3 0.56165 -0.00028 0.00000 -0.00454 -0.00459 0.55706 D4 -2.46949 0.00008 0.00000 -0.01148 -0.01148 -2.48097 D5 -3.11737 0.00025 0.00000 0.05481 0.05483 -3.06254 D6 0.00889 0.00025 0.00000 0.05626 0.05629 0.06518 D7 0.40014 0.00002 0.00000 0.04228 0.04225 0.44239 D8 -2.75679 0.00001 0.00000 0.04373 0.04370 -2.71308 D9 -2.66671 -0.00062 0.00000 -0.00227 -0.00224 -2.66895 D10 0.36890 -0.00195 0.00000 -0.00707 -0.00705 0.36185 D11 0.58891 -0.00001 0.00000 -0.00756 -0.00757 0.58134 D12 -2.65866 -0.00134 0.00000 -0.01235 -0.01239 -2.67105 D13 -2.39702 0.00091 0.00000 0.01343 0.01344 -2.38359 D14 1.12234 0.00042 0.00000 -0.00102 -0.00105 1.12128 D15 0.64293 -0.00021 0.00000 0.00988 0.00991 0.65284 D16 -2.12090 -0.00070 0.00000 -0.00457 -0.00458 -2.12548 D17 -2.81104 -0.00005 0.00000 -0.00299 -0.00301 -2.81404 D18 0.37868 0.00032 0.00000 0.00368 0.00367 0.38234 D19 0.68462 -0.00059 0.00000 -0.01801 -0.01800 0.66663 D20 -2.40885 -0.00021 0.00000 -0.01134 -0.01132 -2.42017 D21 -3.10787 0.00017 0.00000 0.00922 0.00923 -3.09865 D22 0.01970 0.00018 0.00000 0.01071 0.01071 0.03041 D23 -2.95231 -0.00077 0.00000 -0.03870 -0.03870 -2.99101 D24 0.23473 -0.00043 0.00000 -0.03252 -0.03252 0.20221 D25 2.94186 0.00002 0.00000 0.08272 0.08272 3.02458 D26 -1.26467 0.00002 0.00000 0.08478 0.08478 -1.17990 D27 0.86050 0.00010 0.00000 0.08602 0.08601 0.94651 D28 -2.81997 0.00004 0.00000 0.03211 0.03211 -2.78786 D29 -0.72598 0.00003 0.00000 0.03257 0.03257 -0.69341 D30 1.40074 -0.00002 0.00000 0.03226 0.03226 1.43300 Item Value Threshold Converged? Maximum Force 0.005937 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.188821 0.001800 NO RMS Displacement 0.050930 0.001200 NO Predicted change in Energy=-2.411001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725701 1.161214 -0.305922 2 1 0 -1.054039 1.779476 0.537079 3 6 0 0.008138 1.702238 -1.397497 4 1 0 -0.247886 1.628914 -2.441217 5 6 0 1.155433 2.196235 -0.792619 6 1 0 1.802730 2.999760 -1.097175 7 6 0 1.224027 1.489618 0.440400 8 1 0 1.476048 2.020232 1.364987 9 6 0 -1.492902 -0.098616 -0.478194 10 6 0 1.413963 0.023089 0.558029 11 8 0 -1.326337 -1.009015 -1.256342 12 8 0 -2.504805 -0.113474 0.456545 13 8 0 1.173929 -0.673272 1.519149 14 8 0 1.987566 -0.474976 -0.589009 15 6 0 2.058653 -1.924253 -0.702292 16 1 0 2.843530 -2.070793 -1.450535 17 1 0 2.316255 -2.379255 0.259846 18 1 0 1.080961 -2.272204 -1.060167 19 6 0 -3.345376 -1.298167 0.491593 20 1 0 -3.968674 -1.119355 1.374391 21 1 0 -3.936432 -1.348675 -0.427456 22 1 0 -2.723522 -2.192388 0.605055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095766 0.000000 3 C 1.422239 2.208341 0.000000 4 H 2.237529 3.089142 1.077161 0.000000 5 C 2.201547 2.612193 1.387875 2.238087 0.000000 6 H 3.224794 3.510130 2.234797 2.809038 1.075825 7 C 2.113359 2.298467 2.213924 3.238773 1.422796 8 H 2.894399 2.672964 3.144391 4.196697 2.188387 9 C 1.485075 2.179589 2.518197 2.896185 3.518364 10 C 2.572917 3.029253 2.935978 3.786277 2.571702 11 O 2.444168 3.326588 3.025168 3.086367 4.080178 12 O 2.317627 2.386308 3.612363 4.065295 4.504721 13 O 3.210111 3.456049 3.938139 4.796470 3.684927 14 O 3.181049 3.949935 3.051564 3.585286 2.805221 15 C 4.174906 4.994247 4.223666 4.579190 4.219287 16 H 4.949285 5.828055 4.719960 4.922006 4.635736 17 H 4.701969 5.360110 4.973206 5.471379 4.836352 18 H 3.952375 4.850312 4.130487 4.346476 4.477060 19 C 3.680663 3.837210 4.880282 5.173357 5.841004 20 H 4.305964 4.195165 5.608903 5.996342 6.476538 21 H 4.077144 4.361633 5.080224 5.150402 6.215048 22 H 4.008468 4.309001 5.161423 5.478221 6.021611 6 7 8 9 10 6 H 0.000000 7 C 2.231493 0.000000 8 H 2.669914 1.095411 0.000000 9 C 4.565552 3.278415 4.086746 0.000000 10 C 3.428033 1.483449 2.154905 3.088436 0.000000 11 O 5.087895 3.953032 4.888871 1.209167 3.444768 12 O 5.537249 4.058861 4.607077 1.377645 3.922461 13 O 4.553208 2.417499 2.714775 3.381064 1.210904 14 O 3.516558 2.345699 3.210266 3.502511 1.375785 15 C 4.946446 3.695519 4.491328 3.999589 2.407524 16 H 5.188317 4.344531 5.151083 4.862054 3.234552 17 H 5.571267 4.024145 4.613325 4.500633 2.583466 18 H 5.321270 4.052588 4.945954 3.418763 2.828041 19 C 6.891978 5.352926 5.917830 2.410616 4.939782 20 H 7.508985 5.885850 6.285069 3.256290 5.562771 21 H 7.231555 5.953102 6.622486 2.745188 5.610672 22 H 7.095276 5.400687 5.996669 2.659273 4.693542 11 12 13 14 15 11 O 0.000000 12 O 2.263794 0.000000 13 O 3.750654 3.869830 0.000000 14 O 3.422351 4.626582 2.268404 0.000000 15 C 3.550041 5.044500 2.698609 1.455435 0.000000 16 H 4.307305 6.006059 3.682344 2.005376 1.094245 17 H 4.176705 5.330580 2.408554 2.110657 1.095032 18 H 2.725658 4.451769 3.036132 2.067354 1.097737 19 C 2.686150 1.453026 4.676589 5.503237 5.569639 20 H 3.730265 1.999288 5.163943 6.304519 6.425664 21 H 2.759532 2.087279 5.510102 5.990258 6.028919 22 H 2.610995 2.095656 4.281752 5.154575 4.964902 16 17 18 19 20 16 H 0.000000 17 H 1.816197 0.000000 18 H 1.816481 1.811035 0.000000 19 C 6.532332 5.768581 4.790528 0.000000 20 H 7.435830 6.506143 5.723194 1.095357 0.000000 21 H 6.894637 6.374212 5.140764 1.093869 1.816667 22 H 5.935680 5.055042 4.153724 1.095083 1.814850 21 22 21 H 0.000000 22 H 1.802521 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 -0.394356 1.299628 0.038790 2 1 0 -0.643341 1.829319 0.965147 3 6 0 0.502901 1.841708 -0.922377 4 1 0 0.304917 1.993319 -1.970277 5 6 0 1.685480 1.977709 -0.208790 6 1 0 2.501094 2.664382 -0.352508 7 6 0 1.529314 1.083414 0.886746 8 1 0 1.824197 1.392663 1.895376 9 6 0 -1.389420 0.275259 -0.368596 10 6 0 1.408562 -0.389445 0.757415 11 8 0 -1.362154 -0.512264 -1.285739 12 8 0 -2.441060 0.324501 0.519960 13 8 0 0.970452 -1.164748 1.577934 14 8 0 1.941172 -0.806194 -0.440679 15 6 0 1.722667 -2.200079 -0.797936 16 1 0 2.507658 -2.386905 -1.537028 17 1 0 1.819810 -2.848183 0.079344 18 1 0 0.719655 -2.270967 -1.238354 19 6 0 -3.505817 -0.645306 0.327461 20 1 0 -4.135031 -0.483234 1.209294 21 1 0 -4.034463 -0.420887 -0.603516 22 1 0 -3.087767 -1.657191 0.304449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953840 0.7359295 0.6119545 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 429.3251668188 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.003535 -0.000409 -0.008335 Ang= 1.04 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) = -0.150528182915 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.000698896 0.000051653 -0.000159261 2 1 -0.000296429 -0.000249959 0.000236570 3 6 -0.000030588 -0.000184255 -0.000506318 4 1 0.000165976 -0.000045956 -0.000045610 5 6 0.000496630 0.000821307 -0.000389245 6 1 -0.000135589 0.000146726 0.000015708 7 6 0.000639929 -0.000670415 0.000348598 8 1 -0.000000743 0.000022624 -0.000023216 9 6 0.000009266 0.000096531 0.000190225 10 6 0.000059059 0.000039210 0.000050128 11 8 -0.000018931 0.000231908 0.000039625 12 8 -0.000017510 -0.000211505 -0.000164981 13 8 0.000053955 -0.000106355 0.000098363 14 8 -0.000243661 -0.000009237 0.000153980 15 6 0.000002011 0.000052286 -0.000173054 16 1 0.000020068 -0.000051037 0.000008664 17 1 0.000003099 -0.000017720 0.000027722 18 1 0.000126800 0.000008286 0.000102977 19 6 -0.000177045 0.000171578 0.000195783 20 1 -0.000067224 -0.000108770 -0.000030232 21 1 0.000030923 0.000032546 -0.000025253 22 1 0.000078901 -0.000019446 0.000048826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821307 RMS 0.000234197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417166 RMS 0.000349219 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 --- -0.13369 -0.00076 0.00047 0.00067 0.00680 Eigenvalues --- 0.01114 0.01488 0.01554 0.01858 0.02783 Eigenvalues --- 0.03315 0.04826 0.05097 0.06010 0.06012 Eigenvalues --- 0.06038 0.06047 0.08090 0.08910 0.08987 Eigenvalues --- 0.09407 0.09783 0.11264 0.11402 0.11747 Eigenvalues --- 0.12887 0.13682 0.14016 0.14286 0.14302 Eigenvalues --- 0.14857 0.14886 0.15159 0.16286 0.17010 Eigenvalues --- 0.18018 0.21528 0.21792 0.23504 0.25868 Eigenvalues --- 0.25895 0.26280 0.26319 0.26720 0.26993 Eigenvalues --- 0.27697 0.27712 0.28190 0.29442 0.36017 Eigenvalues --- 0.36521 0.39470 0.39909 0.49578 0.50102 Eigenvalues --- 0.50982 0.52285 0.81001 0.91396 0.91876 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.37961 0.36568 -0.32264 0.31230 -0.31136 D1 A6 A7 D13 R2 1 0.30446 0.17765 0.17242 0.15634 0.15522 RFO step: Lambda0=9.698160854D-06 Lambda=-8.05836500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13918314 RMS(Int)= 0.04275396 Iteration 2 RMS(Cart)= 0.08215572 RMS(Int)= 0.00807260 Iteration 3 RMS(Cart)= 0.00847014 RMS(Int)= 0.00005463 Iteration 4 RMS(Cart)= 0.00006430 RMS(Int)= 0.00003499 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07070 0.00013 0.00000 0.00170 0.00170 2.07240 R2 2.68764 0.00085 0.00000 0.01000 0.01000 2.69764 R3 2.80639 -0.00011 0.00000 0.00091 0.00091 2.80729 R4 2.03554 0.00001 0.00000 -0.00056 -0.00056 2.03498 R5 2.62270 0.00102 0.00000 -0.00081 -0.00081 2.62189 R6 2.03302 0.00002 0.00000 -0.00114 -0.00114 2.03187 R7 2.68870 0.00091 0.00000 0.01343 0.01343 2.70213 R8 2.07003 -0.00001 0.00000 0.00168 0.00168 2.07171 R9 2.80331 0.00011 0.00000 -0.00135 -0.00135 2.80196 R10 2.28499 -0.00020 0.00000 -0.00195 -0.00195 2.28305 R11 2.60337 0.00013 0.00000 0.00142 0.00142 2.60479 R12 2.28828 0.00013 0.00000 0.00103 0.00103 2.28930 R13 2.59986 -0.00013 0.00000 -0.00233 -0.00233 2.59752 R14 2.74582 0.00002 0.00000 -0.00077 -0.00077 2.74506 R15 2.75037 0.00002 0.00000 -0.00061 -0.00061 2.74976 R16 2.06782 0.00002 0.00000 -0.00001 -0.00001 2.06781 R17 2.06931 0.00003 0.00000 0.00142 0.00142 2.07073 R18 2.07442 -0.00015 0.00000 -0.00286 -0.00286 2.07156 R19 2.06992 0.00000 0.00000 -0.00049 -0.00049 2.06944 R20 2.06711 0.00000 0.00000 0.00079 0.00079 2.06790 R21 2.06941 0.00007 0.00000 -0.00182 -0.00182 2.06758 A1 2.12991 0.00041 0.00000 0.01269 0.01265 2.14256 A2 1.99665 -0.00049 0.00000 -0.02109 -0.02108 1.97556 A3 2.09466 0.00006 0.00000 0.00429 0.00427 2.09893 A4 2.20824 -0.00053 0.00000 0.00477 0.00476 2.21300 A5 1.80024 0.00142 0.00000 0.00070 0.00069 1.80092 A6 2.26922 -0.00085 0.00000 -0.00632 -0.00633 2.26289 A7 2.26509 -0.00071 0.00000 -0.00039 -0.00045 2.26465 A8 1.81396 0.00121 0.00000 -0.00591 -0.00596 1.80800 A9 2.19847 -0.00048 0.00000 0.00437 0.00431 2.20277 A10 2.09670 -0.00031 0.00000 -0.01336 -0.01339 2.08331 A11 2.17228 0.00057 0.00000 0.01393 0.01389 2.18616 A12 1.96328 -0.00026 0.00000 -0.00642 -0.00647 1.95681 A13 2.26817 -0.00016 0.00000 -0.00313 -0.00315 2.26502 A14 1.88588 0.00013 0.00000 0.00460 0.00458 1.89046 A15 2.12905 0.00003 0.00000 -0.00133 -0.00135 2.12770 A16 2.22191 0.00006 0.00000 -0.00272 -0.00273 2.21918 A17 1.92321 -0.00002 0.00000 0.00264 0.00263 1.92584 A18 2.13674 -0.00005 0.00000 -0.00039 -0.00040 2.13633 A19 2.03765 0.00031 0.00000 -0.00319 -0.00319 2.03446 A20 2.03281 0.00015 0.00000 0.00366 0.00366 2.03646 A21 1.79426 0.00009 0.00000 0.00262 0.00261 1.79687 A22 1.93570 -0.00003 0.00000 0.00218 0.00218 1.93788 A23 1.87287 0.00005 0.00000 -0.00161 -0.00161 1.87126 A24 1.95674 -0.00004 0.00000 -0.00118 -0.00118 1.95555 A25 1.95354 0.00001 0.00000 0.00201 0.00201 1.95554 A26 1.94364 -0.00006 0.00000 -0.00348 -0.00348 1.94016 A27 1.78803 0.00024 0.00000 -0.00371 -0.00378 1.78425 A28 1.90706 -0.00009 0.00000 0.02572 0.02574 1.93280 A29 1.91747 -0.00011 0.00000 -0.02239 -0.02239 1.89509 A30 1.95758 -0.00003 0.00000 0.00030 0.00024 1.95782 A31 1.95296 -0.00004 0.00000 0.00206 0.00197 1.95493 A32 1.93498 0.00004 0.00000 -0.00197 -0.00189 1.93308 D1 -2.19281 0.00019 0.00000 0.00177 0.00180 -2.19101 D2 1.05236 -0.00013 0.00000 0.01025 0.01031 1.06267 D3 0.55706 0.00003 0.00000 -0.01530 -0.01536 0.54169 D4 -2.48097 -0.00029 0.00000 -0.00682 -0.00685 -2.48782 D5 -3.06254 -0.00002 0.00000 0.12076 0.12082 -2.94172 D6 0.06518 0.00007 0.00000 0.13238 0.13242 0.19760 D7 0.44239 -0.00006 0.00000 0.12982 0.12977 0.57216 D8 -2.71308 0.00004 0.00000 0.14144 0.14138 -2.57170 D9 -2.66895 0.00044 0.00000 0.02651 0.02651 -2.64244 D10 0.36185 0.00063 0.00000 0.00785 0.00788 0.36973 D11 0.58134 0.00007 0.00000 0.03445 0.03441 0.61575 D12 -2.67105 0.00026 0.00000 0.01579 0.01579 -2.65526 D13 -2.38359 -0.00005 0.00000 0.00956 0.00960 -2.37399 D14 1.12128 0.00003 0.00000 0.03128 0.03128 1.15256 D15 0.65284 0.00011 0.00000 -0.00852 -0.00851 0.64433 D16 -2.12548 0.00019 0.00000 0.01320 0.01317 -2.11231 D17 -2.81404 -0.00017 0.00000 -0.07980 -0.07982 -2.89386 D18 0.38234 -0.00004 0.00000 -0.07023 -0.07025 0.31209 D19 0.66663 -0.00007 0.00000 -0.05786 -0.05784 0.60879 D20 -2.42017 0.00006 0.00000 -0.04829 -0.04827 -2.46845 D21 -3.09865 -0.00001 0.00000 0.01108 0.01107 -3.08758 D22 0.03041 0.00008 0.00000 0.02155 0.02156 0.05196 D23 -2.99101 -0.00024 0.00000 -0.05068 -0.05068 -3.04170 D24 0.20221 -0.00012 0.00000 -0.04157 -0.04156 0.16065 D25 3.02458 0.00004 0.00000 0.38176 0.38179 -2.87681 D26 -1.17990 0.00009 0.00000 0.39167 0.39178 -0.78812 D27 0.94651 0.00001 0.00000 0.39151 0.39137 1.33788 D28 -2.78786 0.00001 0.00000 0.06954 0.06953 -2.71833 D29 -0.69341 0.00000 0.00000 0.07070 0.07070 -0.62271 D30 1.43300 -0.00006 0.00000 0.06671 0.06671 1.49971 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.875043 0.001800 NO RMS Displacement 0.207834 0.001200 NO Predicted change in Energy=-3.644849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731165 1.140573 -0.241963 2 1 0 -1.047012 1.732789 0.625333 3 6 0 -0.036790 1.707491 -1.352947 4 1 0 -0.321041 1.647686 -2.389896 5 6 0 1.128349 2.197881 -0.781135 6 1 0 1.747273 3.023923 -1.082283 7 6 0 1.244372 1.454806 0.435009 8 1 0 1.517108 1.976513 1.359838 9 6 0 -1.506077 -0.116237 -0.405716 10 6 0 1.484573 -0.005498 0.526200 11 8 0 -1.298520 -1.064058 -1.125542 12 8 0 -2.591157 -0.069795 0.443063 13 8 0 1.355286 -0.708516 1.504288 14 8 0 1.971029 -0.485142 -0.666565 15 6 0 2.134875 -1.927088 -0.772848 16 1 0 2.901608 -2.030450 -1.546667 17 1 0 2.454166 -2.358098 0.182678 18 1 0 1.170791 -2.340588 -1.091065 19 6 0 -3.439136 -1.248685 0.478524 20 1 0 -4.338925 -0.872335 0.976503 21 1 0 -3.646938 -1.607204 -0.534268 22 1 0 -2.937106 -2.021635 1.068108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096668 0.000000 3 C 1.427529 2.221436 0.000000 4 H 2.244768 3.102560 1.076865 0.000000 5 C 2.205992 2.631855 1.387444 2.234180 0.000000 6 H 3.224252 3.520086 2.233637 2.807455 1.075222 7 C 2.111819 2.316017 2.214049 3.235399 1.429906 8 H 2.884319 2.678360 3.137862 4.188965 2.187214 9 C 1.485555 2.166264 2.526269 2.907354 3.526512 10 C 2.610181 3.072522 2.963118 3.807476 2.586678 11 O 2.441925 3.309255 3.053712 3.147635 4.080264 12 O 2.322459 2.380528 3.592935 4.016070 4.525013 13 O 3.289650 3.536038 3.992337 4.850405 3.704295 14 O 3.181994 3.961917 3.051245 3.573851 2.814578 15 C 4.231615 5.047179 4.273501 4.628756 4.246002 16 H 4.995466 5.871214 4.758562 4.962377 4.648577 17 H 4.750510 5.402735 5.009193 5.510555 4.841866 18 H 4.056709 4.945409 4.232467 4.451837 4.549237 19 C 3.682494 3.825310 4.865102 5.132184 5.858966 20 H 4.307249 4.212681 5.530841 5.816059 6.512036 21 H 4.017145 4.388604 4.968964 5.009916 6.110891 22 H 4.072102 4.226606 5.308457 5.680273 6.144261 6 7 8 9 10 6 H 0.000000 7 C 2.239914 0.000000 8 H 2.667209 1.096299 0.000000 9 C 4.571940 3.277188 4.078778 0.000000 10 C 3.440004 1.482734 2.150437 3.134441 0.000000 11 O 5.098069 3.904650 4.832178 1.208137 3.405056 12 O 5.542539 4.127439 4.680352 1.378397 4.077085 13 O 4.557972 2.415703 2.693777 3.490889 1.211447 14 O 3.540682 2.346251 3.220574 3.506337 1.374549 15 C 4.975791 3.699882 4.490889 4.082952 2.408926 16 H 5.205269 4.338258 5.140074 4.938995 3.225708 17 H 5.573686 4.008180 4.588315 4.588646 2.567653 18 H 5.395404 4.091372 4.976366 3.547261 2.857734 19 C 6.898560 5.407957 5.978542 2.408534 5.078454 20 H 7.514069 6.073056 6.523496 3.241487 5.904855 21 H 7.130580 5.851522 6.564910 2.612048 5.479275 22 H 7.212852 5.474596 5.992521 2.801881 4.889756 11 12 13 14 15 11 O 0.000000 12 O 2.262740 0.000000 13 O 3.753012 4.136251 0.000000 14 O 3.351977 4.713525 2.267517 0.000000 15 C 3.557726 5.221432 2.697781 1.455112 0.000000 16 H 4.330397 6.162277 3.667008 2.007121 1.094239 17 H 4.179549 5.546117 2.382291 2.112486 1.095785 18 H 2.779966 4.654277 3.071408 2.064766 1.096221 19 C 2.681297 1.452621 4.932591 5.582482 5.752891 20 H 3.701272 1.995827 5.720964 6.531853 6.788433 21 H 2.481870 2.105582 5.475910 5.730451 5.795567 22 H 2.900693 2.078471 4.509895 5.427677 5.396577 16 17 18 19 20 16 H 0.000000 17 H 1.816092 0.000000 18 H 1.816449 1.808253 0.000000 19 C 6.702059 6.004109 4.990720 0.000000 20 H 7.754543 6.998838 6.065276 1.095099 0.000000 21 H 6.639845 6.188806 4.904934 1.094288 1.816950 22 H 6.397476 5.473847 4.651728 1.094119 1.815042 21 22 21 H 0.000000 22 H 1.800895 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 -0.471800 1.262060 0.048297 2 1 0 -0.746894 1.778518 0.975807 3 6 0 0.375701 1.847843 -0.939852 4 1 0 0.155051 1.973603 -1.986340 5 6 0 1.563163 2.058333 -0.253828 6 1 0 2.323542 2.802798 -0.407770 7 6 0 1.479210 1.152148 0.849083 8 1 0 1.769007 1.494518 1.849419 9 6 0 -1.423113 0.183941 -0.325251 10 6 0 1.478861 -0.326827 0.743573 11 8 0 -1.320731 -0.681577 -1.161905 12 8 0 -2.541121 0.297007 0.473030 13 8 0 1.175374 -1.121727 1.605915 14 8 0 1.961447 -0.718529 -0.482423 15 6 0 1.901887 -2.140800 -0.783999 16 1 0 2.692289 -2.266624 -1.530184 17 1 0 2.084846 -2.741260 0.114177 18 1 0 0.907825 -2.343003 -1.199517 19 6 0 -3.565323 -0.719187 0.304297 20 1 0 -4.425323 -0.268059 0.810384 21 1 0 -3.759500 -0.901216 -0.757130 22 1 0 -3.232112 -1.635729 0.800297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3066205 0.7136269 0.5919358 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 427.6473600529 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 0.011921 -0.002247 -0.023477 Ang= 3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150271140271 A.U. after 16 cycles NFock= 15 Conv=0.60D-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 0.003158931 0.000785787 -0.000186573 2 1 0.001224748 0.001239012 -0.000954572 3 6 -0.000449902 -0.000997463 0.002842363 4 1 -0.000729669 0.000263669 0.000351217 5 6 -0.001696798 -0.002900278 0.002924694 6 1 0.000612886 -0.000678619 -0.000045522 7 6 -0.002375288 0.002467094 -0.002673097 8 1 -0.000374814 -0.000151130 0.000084023 9 6 0.001390735 0.000300409 -0.000962136 10 6 0.000034987 0.000316668 -0.001027954 11 8 -0.000136945 -0.000957888 -0.000650181 12 8 0.001090486 -0.000386133 -0.000328610 13 8 -0.000684076 0.000446920 -0.000203794 14 8 0.000619630 0.000209678 0.000081426 15 6 0.000247453 -0.000187608 0.000231091 16 1 -0.000088719 0.000030218 -0.000022590 17 1 0.000025620 0.000092036 -0.000098472 18 1 -0.000505995 0.000007868 -0.000159693 19 6 -0.001122495 0.000619506 0.000992181 20 1 -0.000556362 -0.000650304 0.000062759 21 1 0.000024408 0.000159399 -0.000466947 22 1 0.000291177 -0.000028842 0.000210387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158931 RMS 0.001077045 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 0.006726724 RMS 0.001691592 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 --- -0.13399 -0.00054 0.00059 0.00148 0.00699 Eigenvalues --- 0.01116 0.01492 0.01559 0.01861 0.02786 Eigenvalues --- 0.03314 0.04827 0.05096 0.06010 0.06012 Eigenvalues --- 0.06038 0.06047 0.08089 0.08904 0.08977 Eigenvalues --- 0.09431 0.09783 0.11264 0.11400 0.11746 Eigenvalues --- 0.12897 0.13683 0.14017 0.14285 0.14302 Eigenvalues --- 0.14858 0.14882 0.15158 0.16289 0.17012 Eigenvalues --- 0.18018 0.21532 0.21791 0.23519 0.25869 Eigenvalues --- 0.25894 0.26279 0.26319 0.26721 0.26995 Eigenvalues --- 0.27697 0.27712 0.28190 0.29455 0.36019 Eigenvalues --- 0.36522 0.39470 0.39935 0.49586 0.50130 Eigenvalues --- 0.50982 0.52353 0.81094 0.91397 0.91876 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.38043 -0.36650 0.32331 -0.31210 0.31136 D1 A6 A7 D13 D18 1 -0.30453 -0.17702 -0.17180 -0.15690 0.15550 RFO step: Lambda0=1.965173651D-04 Lambda=-1.03375123D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11892115 RMS(Int)= 0.03114125 Iteration 2 RMS(Cart)= 0.05739416 RMS(Int)= 0.00387946 Iteration 3 RMS(Cart)= 0.00406752 RMS(Int)= 0.00005894 Iteration 4 RMS(Cart)= 0.00001506 RMS(Int)= 0.00005807 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07240 -0.00044 0.00000 -0.00095 -0.00095 2.07145 R2 2.69764 -0.00482 0.00000 -0.01768 -0.01768 2.67996 R3 2.80729 0.00041 0.00000 -0.00211 -0.00211 2.80518 R4 2.03498 -0.00016 0.00000 0.00033 0.00033 2.03531 R5 2.62189 -0.00401 0.00000 0.00284 0.00284 2.62473 R6 2.03187 -0.00016 0.00000 0.00034 0.00034 2.03222 R7 2.70213 -0.00515 0.00000 -0.01988 -0.01988 2.68225 R8 2.07171 -0.00009 0.00000 -0.00132 -0.00132 2.07039 R9 2.80196 -0.00103 0.00000 -0.00093 -0.00093 2.80103 R10 2.28305 0.00112 0.00000 0.00063 0.00063 2.28368 R11 2.60479 0.00049 0.00000 0.00206 0.00206 2.60685 R12 2.28930 -0.00035 0.00000 -0.00053 -0.00053 2.28877 R13 2.59752 0.00002 0.00000 -0.00008 -0.00008 2.59744 R14 2.74506 0.00073 0.00000 0.00017 0.00017 2.74523 R15 2.74976 0.00002 0.00000 0.00044 0.00044 2.75020 R16 2.06781 -0.00005 0.00000 -0.00004 -0.00004 2.06777 R17 2.07073 -0.00011 0.00000 -0.00152 -0.00152 2.06922 R18 2.07156 0.00049 0.00000 0.00204 0.00204 2.07360 R19 2.06944 0.00026 0.00000 -0.00016 -0.00016 2.06928 R20 2.06790 0.00038 0.00000 0.00284 0.00284 2.07075 R21 2.06758 0.00027 0.00000 -0.00083 -0.00083 2.06675 A1 2.14256 -0.00172 0.00000 -0.01563 -0.01569 2.12687 A2 1.97556 0.00211 0.00000 0.02675 0.02675 2.00232 A3 2.09893 -0.00031 0.00000 -0.00553 -0.00555 2.09338 A4 2.21300 0.00260 0.00000 -0.00619 -0.00624 2.20675 A5 1.80092 -0.00673 0.00000 -0.00149 -0.00153 1.79939 A6 2.26289 0.00399 0.00000 0.00950 0.00946 2.27236 A7 2.26465 0.00373 0.00000 0.00526 0.00518 2.26983 A8 1.80800 -0.00648 0.00000 0.00096 0.00087 1.80887 A9 2.20277 0.00264 0.00000 -0.00344 -0.00353 2.19924 A10 2.08331 0.00126 0.00000 0.01777 0.01762 2.10093 A11 2.18616 -0.00203 0.00000 -0.01165 -0.01182 2.17434 A12 1.95681 0.00091 0.00000 0.00521 0.00501 1.96182 A13 2.26502 0.00087 0.00000 0.01250 0.01250 2.27752 A14 1.89046 -0.00103 0.00000 -0.01087 -0.01087 1.87959 A15 2.12770 0.00016 0.00000 -0.00162 -0.00162 2.12608 A16 2.21918 -0.00059 0.00000 0.00130 0.00127 2.22045 A17 1.92584 0.00022 0.00000 -0.00193 -0.00196 1.92388 A18 2.13633 0.00040 0.00000 0.00150 0.00146 2.13779 A19 2.03446 0.00168 0.00000 0.00301 0.00301 2.03746 A20 2.03646 -0.00019 0.00000 -0.00085 -0.00085 2.03562 A21 1.79687 0.00000 0.00000 -0.00048 -0.00049 1.79639 A22 1.93788 0.00002 0.00000 -0.00652 -0.00652 1.93136 A23 1.87126 -0.00033 0.00000 0.00528 0.00528 1.87654 A24 1.95555 0.00007 0.00000 0.00041 0.00040 1.95595 A25 1.95554 0.00005 0.00000 -0.00035 -0.00035 1.95519 A26 1.94016 0.00016 0.00000 0.00153 0.00153 1.94169 A27 1.78425 0.00147 0.00000 0.00547 0.00541 1.78966 A28 1.93280 -0.00064 0.00000 0.01895 0.01894 1.95175 A29 1.89509 -0.00048 0.00000 -0.02406 -0.02404 1.87105 A30 1.95782 -0.00026 0.00000 -0.00142 -0.00151 1.95631 A31 1.95493 -0.00023 0.00000 -0.00036 -0.00039 1.95454 A32 1.93308 0.00019 0.00000 0.00127 0.00132 1.93441 D1 -2.19101 -0.00080 0.00000 -0.01182 -0.01179 -2.20280 D2 1.06267 0.00022 0.00000 -0.02847 -0.02835 1.03432 D3 0.54169 -0.00007 0.00000 0.01082 0.01070 0.55239 D4 -2.48782 0.00095 0.00000 -0.00583 -0.00586 -2.49367 D5 -2.94172 -0.00025 0.00000 -0.20090 -0.20082 3.14065 D6 0.19760 -0.00038 0.00000 -0.19766 -0.19757 0.00003 D7 0.57216 -0.00012 0.00000 -0.21290 -0.21299 0.35917 D8 -2.57170 -0.00026 0.00000 -0.20966 -0.20974 -2.78144 D9 -2.64244 -0.00150 0.00000 -0.02664 -0.02663 -2.66907 D10 0.36973 -0.00237 0.00000 -0.00399 -0.00390 0.36583 D11 0.61575 -0.00028 0.00000 -0.04250 -0.04259 0.57316 D12 -2.65526 -0.00115 0.00000 -0.01986 -0.01987 -2.67513 D13 -2.37399 0.00054 0.00000 -0.00147 -0.00137 -2.37535 D14 1.15256 -0.00011 0.00000 -0.03986 -0.03990 1.11266 D15 0.64433 -0.00014 0.00000 0.02094 0.02097 0.66530 D16 -2.11231 -0.00080 0.00000 -0.01745 -0.01756 -2.12987 D17 -2.89386 0.00104 0.00000 0.12560 0.12555 -2.76830 D18 0.31209 0.00045 0.00000 0.11033 0.11028 0.42237 D19 0.60879 0.00030 0.00000 0.08685 0.08690 0.69569 D20 -2.46845 -0.00028 0.00000 0.07158 0.07163 -2.39682 D21 -3.08758 -0.00003 0.00000 0.01371 0.01372 -3.07386 D22 0.05196 -0.00015 0.00000 0.01666 0.01665 0.06861 D23 -3.04170 0.00075 0.00000 0.01144 0.01144 -3.03026 D24 0.16065 0.00024 0.00000 -0.00298 -0.00298 0.15767 D25 -2.87681 -0.00003 0.00000 0.35237 0.35232 -2.52449 D26 -0.78812 0.00020 0.00000 0.36260 0.36272 -0.42540 D27 1.33788 -0.00029 0.00000 0.36038 0.36031 1.69818 D28 -2.71833 -0.00014 0.00000 -0.11613 -0.11614 -2.83447 D29 -0.62271 -0.00005 0.00000 -0.11912 -0.11911 -0.74181 D30 1.49971 -0.00005 0.00000 -0.11776 -0.11777 1.38194 Item Value Threshold Converged? Maximum Force 0.006727 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.503183 0.001800 NO RMS Displacement 0.141371 0.001200 NO Predicted change in Energy=-7.503167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731773 1.178647 -0.291528 2 1 0 -1.030823 1.778819 0.575618 3 6 0 -0.001339 1.736123 -1.371758 4 1 0 -0.270543 1.696878 -2.413875 5 6 0 1.156680 2.201183 -0.761930 6 1 0 1.814556 3.002886 -1.046473 7 6 0 1.221115 1.457457 0.445288 8 1 0 1.475820 1.953268 1.388494 9 6 0 -1.527577 -0.057815 -0.495037 10 6 0 1.382047 -0.014169 0.519200 11 8 0 -1.445921 -0.912481 -1.345496 12 8 0 -2.471509 -0.118874 0.509079 13 8 0 1.094330 -0.736940 1.447502 14 8 0 1.982295 -0.484678 -0.624298 15 6 0 2.078859 -1.930176 -0.763010 16 1 0 2.844185 -2.051333 -1.535609 17 1 0 2.375222 -2.390329 0.185365 18 1 0 1.098770 -2.296463 -1.093656 19 6 0 -3.308136 -1.305839 0.548347 20 1 0 -4.271146 -0.906949 0.883839 21 1 0 -3.380665 -1.785850 -0.434041 22 1 0 -2.868889 -1.987032 1.282629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096166 0.000000 3 C 1.418171 2.203165 0.000000 4 H 2.232858 3.085743 1.077042 0.000000 5 C 2.198435 2.598576 1.388949 2.240583 0.000000 6 H 3.222047 3.496527 2.237851 2.814798 1.075404 7 C 2.105802 2.278483 2.207646 3.233756 1.419386 8 H 2.880274 2.640920 3.138175 4.192080 2.188067 9 C 1.484439 2.183184 2.513216 2.888082 3.518457 10 C 2.558970 3.006649 2.924552 3.776463 2.569022 11 O 2.448198 3.332579 3.017053 3.054783 4.099876 12 O 2.313269 2.383536 3.616670 4.084712 4.490199 13 O 3.166758 3.406685 3.907014 4.764093 3.676690 14 O 3.200555 3.955010 3.070090 3.610686 2.813260 15 C 4.217432 5.021822 4.259054 4.626075 4.233030 16 H 4.976745 5.843205 4.740114 4.951966 4.640059 17 H 4.755885 5.397708 5.010018 5.519184 4.843986 18 H 4.008826 4.891786 4.189191 4.423208 4.510234 19 C 3.676371 3.834320 4.886229 5.197888 5.826715 20 H 4.272980 4.219957 5.504979 5.801694 6.467638 21 H 3.978088 4.387259 4.970257 5.071686 6.049087 22 H 4.131194 4.249705 5.397268 5.829815 6.158456 6 7 8 9 10 6 H 0.000000 7 C 2.228424 0.000000 8 H 2.673108 1.095601 0.000000 9 C 4.565285 3.276517 4.075848 0.000000 10 C 3.426517 1.482244 2.152969 3.081639 0.000000 11 O 5.103942 3.992066 4.921766 1.208471 3.504491 12 O 5.525893 4.015515 4.544068 1.379487 3.854992 13 O 4.552465 2.415758 2.717763 3.333027 1.211166 14 O 3.517026 2.344205 3.201786 3.538096 1.374505 15 C 4.948264 3.697535 4.480375 4.072337 2.408462 16 H 5.181170 4.343951 5.143893 4.916219 3.241932 17 H 5.560445 4.025541 4.596007 4.597327 2.596917 18 H 5.347679 4.058969 4.935934 3.502511 2.808988 19 C 6.881173 5.306650 5.849261 2.411764 4.864882 20 H 7.486567 5.995638 6.439187 3.185828 5.734859 21 H 7.092066 5.698126 6.394379 2.534514 5.170198 22 H 7.229016 5.412373 5.866317 2.946370 4.748208 11 12 13 14 15 11 O 0.000000 12 O 2.262982 0.000000 13 O 3.779487 3.738697 0.000000 14 O 3.529278 4.610285 2.268143 0.000000 15 C 3.714709 5.060126 2.698049 1.455345 0.000000 16 H 4.442762 6.014296 3.699807 2.006925 1.094218 17 H 4.373637 5.362379 2.442820 2.107475 1.094982 18 H 2.907624 4.478565 2.981545 2.069656 1.097300 19 C 2.684998 1.452712 4.529220 5.480699 5.579352 20 H 3.598869 2.000050 5.397680 6.446574 6.639402 21 H 2.310143 2.120106 4.966488 5.521828 5.471330 22 H 3.175931 2.060656 4.158969 5.424705 5.354259 16 17 18 19 20 16 H 0.000000 17 H 1.815653 0.000000 18 H 1.817109 1.809429 0.000000 19 C 6.538324 5.797278 4.806072 0.000000 20 H 7.602058 6.845618 5.888738 1.095015 0.000000 21 H 6.327139 5.820592 4.556441 1.095791 1.817204 22 H 6.370700 5.372834 4.635170 1.093678 1.814370 21 22 21 H 0.000000 22 H 1.802594 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 -0.394361 1.306359 0.047145 2 1 0 -0.639626 1.815652 0.986318 3 6 0 0.514465 1.860705 -0.889843 4 1 0 0.327045 2.036654 -1.935756 5 6 0 1.688147 1.980644 -0.156858 6 1 0 2.509767 2.664690 -0.273113 7 6 0 1.510147 1.064319 0.912404 8 1 0 1.779943 1.347880 1.935705 9 6 0 -1.396177 0.304529 -0.395865 10 6 0 1.375880 -0.402814 0.749502 11 8 0 -1.414201 -0.408935 -1.371081 12 8 0 -2.411278 0.285440 0.538047 13 8 0 0.879969 -1.184355 1.530648 14 8 0 1.962916 -0.806194 -0.426057 15 6 0 1.787804 -2.202492 -0.797163 16 1 0 2.574377 -2.358363 -1.541689 17 1 0 1.912329 -2.852588 0.075107 18 1 0 0.784919 -2.305861 -1.230294 19 6 0 -3.462827 -0.697190 0.340426 20 1 0 -4.353776 -0.165719 0.690860 21 1 0 -3.548306 -0.996751 -0.710152 22 1 0 -3.224383 -1.557599 0.972069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2875188 0.7386888 0.6138791 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 429.3119625910 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.018073 0.007274 0.022329 Ang= -3.40 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) = -0.150289503198 A.U. after 16 cycles NFock= 15 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 -0.002551058 -0.000902707 0.000613052 2 1 -0.001380720 -0.000740802 0.000502125 3 6 0.001185884 0.001964804 -0.003325530 4 1 0.000503279 -0.000126414 -0.000405086 5 6 0.000986325 0.001557794 -0.002627730 6 1 -0.000339318 0.000452170 -0.000194677 7 6 0.001072903 -0.001045531 0.003309103 8 1 0.000675859 0.000200681 -0.000121924 9 6 -0.001766581 0.001441046 0.002937968 10 6 -0.000467002 -0.001385159 0.001279581 11 8 0.001413536 -0.000024338 -0.001241615 12 8 0.001834950 -0.001409566 -0.001966425 13 8 0.000970471 -0.000439617 0.000024282 14 8 0.000765962 -0.000021248 -0.000820513 15 6 -0.000764020 0.000018592 0.000482363 16 1 -0.000068910 0.000323719 -0.000055461 17 1 -0.000044760 -0.000114365 0.000042162 18 1 0.000408688 -0.000229995 -0.000041137 19 6 -0.002120505 0.001344056 0.001558154 20 1 -0.000984780 -0.001374003 0.000051591 21 1 0.000045341 0.000476761 -0.000433550 22 1 0.000624457 0.000034122 0.000433268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003325530 RMS 0.001218848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006519097 RMS 0.001647033 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 --- -0.13439 0.00000 0.00060 0.00152 0.00723 Eigenvalues --- 0.01114 0.01496 0.01558 0.01863 0.02793 Eigenvalues --- 0.03316 0.04830 0.05099 0.06010 0.06012 Eigenvalues --- 0.06037 0.06045 0.08091 0.08916 0.08986 Eigenvalues --- 0.09452 0.09779 0.11265 0.11398 0.11747 Eigenvalues --- 0.12907 0.13694 0.14014 0.14293 0.14309 Eigenvalues --- 0.14859 0.14878 0.15161 0.16297 0.17011 Eigenvalues --- 0.18019 0.21535 0.21795 0.23542 0.25869 Eigenvalues --- 0.25893 0.26279 0.26319 0.26722 0.26998 Eigenvalues --- 0.27696 0.27712 0.28190 0.29468 0.36021 Eigenvalues --- 0.36524 0.39471 0.39975 0.49612 0.50137 Eigenvalues --- 0.50983 0.52465 0.81189 0.91397 0.91878 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.38154 -0.36530 0.32303 -0.31216 0.31092 D1 A6 A7 D18 D13 1 -0.30283 -0.17714 -0.17242 0.15932 -0.15636 RFO step: Lambda0=1.081413905D-04 Lambda=-6.68086335D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03165876 RMS(Int)= 0.00079645 Iteration 2 RMS(Cart)= 0.00085918 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00002048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 0.00037 0.00000 -0.00025 -0.00025 2.07120 R2 2.67996 0.00484 0.00000 0.01121 0.01121 2.69117 R3 2.80518 -0.00008 0.00000 0.00111 0.00111 2.80629 R4 2.03531 0.00027 0.00000 0.00009 0.00009 2.03540 R5 2.62473 0.00300 0.00000 -0.00203 -0.00203 2.62270 R6 2.03222 0.00018 0.00000 0.00073 0.00073 2.03295 R7 2.68225 0.00501 0.00000 0.00940 0.00940 2.69165 R8 2.07039 0.00014 0.00000 0.00012 0.00012 2.07050 R9 2.80103 0.00197 0.00000 0.00234 0.00234 2.80338 R10 2.28368 0.00099 0.00000 0.00174 0.00174 2.28541 R11 2.60685 0.00019 0.00000 -0.00560 -0.00560 2.60125 R12 2.28877 0.00005 0.00000 -0.00046 -0.00046 2.28831 R13 2.59744 0.00046 0.00000 0.00260 0.00260 2.60004 R14 2.74523 0.00105 0.00000 0.00085 0.00085 2.74608 R15 2.75020 -0.00007 0.00000 -0.00052 -0.00052 2.74968 R16 2.06777 -0.00004 0.00000 0.00047 0.00047 2.06824 R17 2.06922 0.00007 0.00000 0.00027 0.00027 2.06948 R18 2.07360 -0.00028 0.00000 -0.00126 -0.00126 2.07233 R19 2.06928 0.00038 0.00000 -0.00076 -0.00076 2.06852 R20 2.07075 0.00018 0.00000 0.00095 0.00095 2.07169 R21 2.06675 0.00052 0.00000 0.00240 0.00240 2.06915 A1 2.12687 0.00135 0.00000 0.00777 0.00777 2.13464 A2 2.00232 -0.00161 0.00000 -0.01007 -0.01007 1.99225 A3 2.09338 0.00017 0.00000 0.00270 0.00270 2.09608 A4 2.20675 -0.00209 0.00000 0.00278 0.00276 2.20952 A5 1.79939 0.00538 0.00000 -0.00063 -0.00064 1.79875 A6 2.27236 -0.00322 0.00000 -0.00309 -0.00311 2.26925 A7 2.26983 -0.00374 0.00000 -0.00536 -0.00537 2.26446 A8 1.80887 0.00652 0.00000 0.00517 0.00516 1.81403 A9 2.19924 -0.00271 0.00000 -0.00078 -0.00080 2.19845 A10 2.10093 -0.00095 0.00000 -0.00793 -0.00801 2.09292 A11 2.17434 0.00124 0.00000 0.00197 0.00189 2.17623 A12 1.96182 -0.00054 0.00000 -0.00081 -0.00090 1.96092 A13 2.27752 -0.00218 0.00000 -0.01432 -0.01432 2.26320 A14 1.87959 0.00073 0.00000 0.00611 0.00611 1.88570 A15 2.12608 0.00145 0.00000 0.00821 0.00821 2.13429 A16 2.22045 0.00087 0.00000 0.00428 0.00426 2.22471 A17 1.92388 -0.00027 0.00000 -0.00175 -0.00177 1.92211 A18 2.13779 -0.00062 0.00000 -0.00301 -0.00302 2.13477 A19 2.03746 0.00365 0.00000 0.01172 0.01172 2.04919 A20 2.03562 -0.00067 0.00000 -0.00185 -0.00185 2.03377 A21 1.79639 -0.00065 0.00000 -0.00332 -0.00332 1.79306 A22 1.93136 0.00017 0.00000 0.00208 0.00208 1.93344 A23 1.87654 0.00062 0.00000 0.00251 0.00251 1.87905 A24 1.95595 0.00013 0.00000 0.00095 0.00095 1.95690 A25 1.95519 -0.00014 0.00000 -0.00231 -0.00231 1.95288 A26 1.94169 -0.00013 0.00000 0.00004 0.00004 1.94173 A27 1.78966 0.00294 0.00000 0.01571 0.01572 1.80538 A28 1.95175 -0.00116 0.00000 -0.01140 -0.01140 1.94035 A29 1.87105 -0.00107 0.00000 -0.00251 -0.00252 1.86853 A30 1.95631 -0.00063 0.00000 -0.00382 -0.00379 1.95252 A31 1.95454 -0.00038 0.00000 -0.00168 -0.00169 1.95286 A32 1.93441 0.00040 0.00000 0.00403 0.00401 1.93841 D1 -2.20280 0.00081 0.00000 0.00446 0.00444 -2.19836 D2 1.03432 0.00019 0.00000 0.01425 0.01425 1.04858 D3 0.55239 0.00019 0.00000 0.00350 0.00349 0.55588 D4 -2.49367 -0.00043 0.00000 0.01329 0.01330 -2.48037 D5 3.14065 0.00011 0.00000 0.00119 0.00117 -3.14137 D6 0.00003 0.00002 0.00000 -0.00208 -0.00207 -0.00204 D7 0.35917 0.00009 0.00000 -0.00149 -0.00149 0.35768 D8 -2.78144 0.00000 0.00000 -0.00475 -0.00474 -2.78618 D9 -2.66907 0.00104 0.00000 0.01269 0.01269 -2.65638 D10 0.36583 0.00181 0.00000 0.00298 0.00300 0.36883 D11 0.57316 0.00027 0.00000 0.02253 0.02251 0.59567 D12 -2.67513 0.00103 0.00000 0.01282 0.01282 -2.66231 D13 -2.37535 -0.00059 0.00000 -0.00568 -0.00564 -2.38099 D14 1.11266 0.00045 0.00000 0.01925 0.01923 1.13190 D15 0.66530 0.00002 0.00000 -0.01526 -0.01524 0.65006 D16 -2.12987 0.00105 0.00000 0.00967 0.00964 -2.12023 D17 -2.76830 -0.00116 0.00000 -0.05204 -0.05206 -2.82037 D18 0.42237 -0.00050 0.00000 -0.04091 -0.04092 0.38145 D19 0.69569 -0.00009 0.00000 -0.02753 -0.02752 0.66817 D20 -2.39682 0.00057 0.00000 -0.01640 -0.01638 -2.41319 D21 -3.07386 -0.00009 0.00000 -0.01057 -0.01055 -3.08441 D22 0.06861 -0.00017 0.00000 -0.01347 -0.01349 0.05512 D23 -3.03026 -0.00030 0.00000 0.00125 0.00127 -3.02899 D24 0.15767 0.00028 0.00000 0.01151 0.01149 0.16916 D25 -2.52449 -0.00020 0.00000 -0.06732 -0.06729 -2.59178 D26 -0.42540 0.00023 0.00000 -0.06812 -0.06816 -0.49356 D27 1.69818 -0.00070 0.00000 -0.07176 -0.07175 1.62643 D28 -2.83447 0.00004 0.00000 0.01671 0.01671 -2.81775 D29 -0.74181 -0.00010 0.00000 0.01695 0.01694 -0.72487 D30 1.38194 0.00024 0.00000 0.01986 0.01986 1.40180 Item Value Threshold Converged? Maximum Force 0.006519 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.127236 0.001800 NO RMS Displacement 0.031690 0.001200 NO Predicted change in Energy=-2.878766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742305 1.184920 -0.297130 2 1 0 -1.057812 1.785162 0.563945 3 6 0 0.000279 1.737827 -1.379228 4 1 0 -0.256613 1.691603 -2.424211 5 6 0 1.156268 2.197408 -0.763867 6 1 0 1.811626 3.002807 -1.045225 7 6 0 1.217728 1.454032 0.449565 8 1 0 1.477971 1.958390 1.386781 9 6 0 -1.531767 -0.057429 -0.493646 10 6 0 1.399077 -0.016082 0.530798 11 8 0 -1.426542 -0.912979 -1.341929 12 8 0 -2.481538 -0.120800 0.500705 13 8 0 1.158798 -0.736919 1.473661 14 8 0 1.972539 -0.487147 -0.627771 15 6 0 2.081267 -1.932283 -0.758111 16 1 0 2.838876 -2.047733 -1.539494 17 1 0 2.393119 -2.385389 0.188850 18 1 0 1.103322 -2.312057 -1.077477 19 6 0 -3.326399 -1.302315 0.544504 20 1 0 -4.273345 -0.923383 0.941844 21 1 0 -3.447995 -1.739382 -0.453517 22 1 0 -2.850994 -2.011917 1.229604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096031 0.000000 3 C 1.424104 2.213079 0.000000 4 H 2.239888 3.095117 1.077089 0.000000 5 C 2.201716 2.614418 1.387874 2.238037 0.000000 6 H 3.222876 3.507958 2.234438 2.810422 1.075791 7 C 2.114641 2.302350 2.215221 3.238628 1.424361 8 H 2.891961 2.671566 3.143728 4.195666 2.187672 9 C 1.485025 2.176758 2.520786 2.900381 3.518926 10 C 2.591020 3.046618 2.946358 3.793358 2.575781 11 O 2.441509 3.323896 3.010645 3.053509 4.084063 12 O 2.316544 2.379850 3.626025 4.097589 4.495204 13 O 3.231618 3.478769 3.950380 4.805674 3.690096 14 O 3.205544 3.970719 3.066759 3.597675 2.809210 15 C 4.231077 5.041929 4.264505 4.623214 4.232021 16 H 4.981804 5.856596 4.734320 4.934309 4.631845 17 H 4.776418 5.426152 5.018512 5.520057 4.841436 18 H 4.030401 4.914466 4.208244 4.437613 4.520667 19 C 3.684050 3.831367 4.899999 5.215400 5.835597 20 H 4.295141 4.221217 5.543760 5.856844 6.490723 21 H 3.987074 4.378426 4.983825 5.083327 6.065795 22 H 4.122772 4.251636 5.384825 5.813539 6.144143 6 7 8 9 10 6 H 0.000000 7 C 2.232894 0.000000 8 H 2.667731 1.095663 0.000000 9 C 4.565913 3.276261 4.081428 0.000000 10 C 3.430414 1.483483 2.153479 3.105002 0.000000 11 O 5.089907 3.975470 4.911906 1.209389 3.506515 12 O 5.529745 4.020856 4.559153 1.376523 3.882143 13 O 4.555932 2.419196 2.715531 3.401638 1.210921 14 O 3.518515 2.344903 3.206816 3.533102 1.375879 15 C 4.950783 3.697473 4.483510 4.079097 2.408006 16 H 5.177596 4.341294 5.144334 4.915041 3.238323 17 H 5.558214 4.023763 4.597929 4.614101 2.592039 18 H 5.361951 4.065510 4.944658 3.516803 2.818780 19 C 6.889167 5.315595 5.867163 2.418305 4.897418 20 H 7.509347 6.003859 6.448273 3.213527 5.759212 21 H 7.106483 5.725594 6.428480 2.550001 5.237628 22 H 7.215423 5.401459 5.876052 2.920612 4.747082 11 12 13 14 15 11 O 0.000000 12 O 2.266244 0.000000 13 O 3.826555 3.818152 0.000000 14 O 3.499301 4.609389 2.267284 0.000000 15 C 3.699263 5.068064 2.694559 1.455069 0.000000 16 H 4.418200 6.015171 3.690528 2.004297 1.094467 17 H 4.370479 5.384041 2.427291 2.108810 1.095123 18 H 2.903027 4.488150 2.998740 2.070766 1.096631 19 C 2.705488 1.453164 4.615192 5.487939 5.597903 20 H 3.649659 2.012291 5.461298 6.454848 6.654984 21 H 2.357645 2.112910 5.093279 5.566027 5.541004 22 H 3.138392 2.060125 4.214691 5.388993 5.318322 16 17 18 19 20 16 H 0.000000 17 H 1.816558 0.000000 18 H 1.815344 1.809016 0.000000 19 C 6.550520 5.832018 4.824192 0.000000 20 H 7.616094 6.866309 5.908860 1.094611 0.000000 21 H 6.387423 5.911732 4.629446 1.096293 1.814962 22 H 6.328017 5.359419 4.587954 1.094947 1.814054 21 22 21 H 0.000000 22 H 1.806538 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 -0.416560 1.313343 0.053104 2 1 0 -0.677177 1.817318 0.990853 3 6 0 0.495106 1.875733 -0.885329 4 1 0 0.312725 2.050131 -1.932440 5 6 0 1.667636 1.992748 -0.152065 6 1 0 2.481541 2.687494 -0.262567 7 6 0 1.497953 1.066264 0.916410 8 1 0 1.777578 1.351575 1.936647 9 6 0 -1.408142 0.299550 -0.387677 10 6 0 1.393779 -0.404204 0.750306 11 8 0 -1.402319 -0.411846 -1.365687 12 8 0 -2.424373 0.265578 0.540190 13 8 0 0.952963 -1.205721 1.543769 14 8 0 1.953447 -0.786265 -0.447127 15 6 0 1.798602 -2.184151 -0.820173 16 1 0 2.577210 -2.319471 -1.577349 17 1 0 1.948464 -2.836451 0.046626 18 1 0 0.793357 -2.306841 -1.240922 19 6 0 -3.476718 -0.717171 0.344083 20 1 0 -4.362721 -0.227807 0.760850 21 1 0 -3.603395 -0.954991 -0.718581 22 1 0 -3.195258 -1.607597 0.915772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799188 0.7333591 0.6103308 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 428.6220967634 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003550 -0.002257 -0.004022 Ang= -0.67 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) = -0.150533884025 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.000866781 -0.000180408 -0.000206205 2 1 0.000191324 0.000093663 -0.000114835 3 6 -0.000602685 -0.000534043 0.001099625 4 1 -0.000093698 0.000012504 0.000038748 5 6 0.000250925 -0.000042691 0.000279322 6 1 0.000054426 -0.000090615 -0.000032706 7 6 -0.000413556 0.000117226 -0.000431139 8 1 -0.000037941 -0.000047874 0.000024844 9 6 0.000428330 0.000149652 -0.000697788 10 6 -0.000070648 0.000262117 -0.000105046 11 8 -0.000244581 -0.000063107 0.000265494 12 8 -0.000401864 0.000160003 -0.000015960 13 8 -0.000067878 0.000189694 -0.000090626 14 8 -0.000197623 0.000036721 -0.000049877 15 6 0.000000573 0.000003622 0.000036027 16 1 0.000015863 0.000011813 0.000005029 17 1 -0.000012100 -0.000010518 0.000005161 18 1 0.000043772 -0.000002743 -0.000011161 19 6 0.000218698 -0.000102333 -0.000025004 20 1 0.000067751 0.000078339 0.000036959 21 1 -0.000012387 0.000027669 0.000011645 22 1 0.000016518 -0.000068696 -0.000022511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099625 RMS 0.000262722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321529 RMS 0.000300310 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 --- -0.13558 -0.00355 0.00054 0.00155 0.00693 Eigenvalues --- 0.01118 0.01498 0.01580 0.01862 0.02828 Eigenvalues --- 0.03319 0.04841 0.05094 0.06010 0.06012 Eigenvalues --- 0.06037 0.06046 0.08094 0.08909 0.08984 Eigenvalues --- 0.09480 0.09785 0.11279 0.11399 0.11748 Eigenvalues --- 0.12952 0.13737 0.14014 0.14294 0.14367 Eigenvalues --- 0.14859 0.14893 0.15247 0.16350 0.17018 Eigenvalues --- 0.18028 0.21539 0.21802 0.23567 0.25869 Eigenvalues --- 0.25893 0.26282 0.26320 0.26724 0.27006 Eigenvalues --- 0.27697 0.27712 0.28196 0.29482 0.36028 Eigenvalues --- 0.36524 0.39476 0.40049 0.49657 0.50164 Eigenvalues --- 0.50985 0.52773 0.81358 0.91397 0.91887 Eigenvectors required to have negative eigenvalues: D14 D2 A8 A5 D16 1 -0.38125 -0.36540 0.32538 0.31061 -0.30995 D1 A6 A7 D18 D13 1 -0.30124 -0.17650 -0.17292 0.16471 -0.15511 RFO step: Lambda0=1.763893289D-06 Lambda=-3.57038491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08751800 RMS(Int)= 0.03999883 Iteration 2 RMS(Cart)= 0.07377779 RMS(Int)= 0.00707717 Iteration 3 RMS(Cart)= 0.00808753 RMS(Int)= 0.00007006 Iteration 4 RMS(Cart)= 0.00008252 RMS(Int)= 0.00004797 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07120 -0.00009 0.00000 0.00109 0.00109 2.07229 R2 2.69117 -0.00121 0.00000 -0.02176 -0.02176 2.66940 R3 2.80629 -0.00013 0.00000 -0.00218 -0.00218 2.80411 R4 2.03540 -0.00002 0.00000 0.00239 0.00239 2.03780 R5 2.62270 -0.00038 0.00000 0.00457 0.00457 2.62727 R6 2.03295 -0.00003 0.00000 -0.00223 -0.00223 2.03072 R7 2.69165 -0.00085 0.00000 -0.00850 -0.00850 2.68315 R8 2.07050 -0.00001 0.00000 0.00022 0.00022 2.07072 R9 2.80338 -0.00053 0.00000 -0.00351 -0.00351 2.79987 R10 2.28541 -0.00016 0.00000 -0.00206 -0.00206 2.28335 R11 2.60125 0.00006 0.00000 0.00762 0.00762 2.60888 R12 2.28831 -0.00017 0.00000 0.00031 0.00031 2.28862 R13 2.60004 -0.00006 0.00000 -0.00276 -0.00276 2.59727 R14 2.74608 -0.00012 0.00000 -0.00170 -0.00170 2.74438 R15 2.74968 0.00000 0.00000 0.00055 0.00055 2.75023 R16 2.06824 0.00001 0.00000 0.00006 0.00006 2.06830 R17 2.06948 0.00001 0.00000 0.00062 0.00062 2.07010 R18 2.07233 -0.00003 0.00000 0.00029 0.00029 2.07263 R19 2.06852 -0.00002 0.00000 0.00084 0.00084 2.06936 R20 2.07169 -0.00002 0.00000 -0.00310 -0.00310 2.06859 R21 2.06915 0.00004 0.00000 0.00036 0.00036 2.06951 A1 2.13464 -0.00009 0.00000 -0.00708 -0.00709 2.12754 A2 1.99225 0.00032 0.00000 0.00619 0.00615 1.99840 A3 2.09608 -0.00027 0.00000 -0.00318 -0.00320 2.09287 A4 2.20952 0.00013 0.00000 -0.00748 -0.00751 2.20200 A5 1.79875 -0.00053 0.00000 0.01119 0.01116 1.80990 A6 2.26925 0.00037 0.00000 -0.00517 -0.00520 2.26405 A7 2.26446 0.00071 0.00000 0.00765 0.00763 2.27209 A8 1.81403 -0.00132 0.00000 -0.01660 -0.01661 1.79742 A9 2.19845 0.00059 0.00000 0.00793 0.00792 2.20637 A10 2.09292 0.00016 0.00000 0.00994 0.00992 2.10284 A11 2.17623 -0.00024 0.00000 -0.00674 -0.00677 2.16946 A12 1.96092 0.00012 0.00000 0.00133 0.00130 1.96221 A13 2.26320 0.00044 0.00000 0.01959 0.01954 2.28274 A14 1.88570 -0.00013 0.00000 -0.00658 -0.00662 1.87908 A15 2.13429 -0.00031 0.00000 -0.01305 -0.01309 2.12120 A16 2.22471 -0.00016 0.00000 -0.00974 -0.00975 2.21496 A17 1.92211 0.00003 0.00000 0.00616 0.00615 1.92826 A18 2.13477 0.00013 0.00000 0.00391 0.00391 2.13868 A19 2.04919 -0.00030 0.00000 -0.01400 -0.01400 2.03518 A20 2.03377 0.00002 0.00000 0.00281 0.00281 2.03658 A21 1.79306 -0.00003 0.00000 0.00202 0.00201 1.79507 A22 1.93344 0.00001 0.00000 0.00648 0.00648 1.93992 A23 1.87905 0.00003 0.00000 -0.00999 -0.00999 1.86907 A24 1.95690 0.00000 0.00000 -0.00077 -0.00078 1.95613 A25 1.95288 -0.00001 0.00000 0.00015 0.00014 1.95302 A26 1.94173 -0.00001 0.00000 0.00184 0.00184 1.94357 A27 1.80538 -0.00017 0.00000 -0.01660 -0.01666 1.78872 A28 1.94035 0.00000 0.00000 -0.01793 -0.01797 1.92238 A29 1.86853 0.00008 0.00000 0.03236 0.03242 1.90094 A30 1.95252 0.00005 0.00000 0.00535 0.00518 1.95769 A31 1.95286 0.00004 0.00000 0.00096 0.00101 1.95387 A32 1.93841 -0.00001 0.00000 -0.00403 -0.00397 1.93444 D1 -2.19836 -0.00018 0.00000 -0.02529 -0.02531 -2.22367 D2 1.04858 0.00003 0.00000 -0.01161 -0.01163 1.03694 D3 0.55588 -0.00025 0.00000 -0.03652 -0.03649 0.51939 D4 -2.48037 -0.00003 0.00000 -0.02283 -0.02281 -2.50318 D5 -3.14137 0.00000 0.00000 0.03944 0.03948 -3.10189 D6 -0.00204 -0.00010 0.00000 0.02227 0.02219 0.02015 D7 0.35768 0.00013 0.00000 0.05242 0.05251 0.41018 D8 -2.78618 0.00003 0.00000 0.03526 0.03522 -2.75096 D9 -2.65638 -0.00039 0.00000 -0.00053 -0.00054 -2.65691 D10 0.36883 -0.00057 0.00000 -0.00978 -0.00978 0.35905 D11 0.59567 -0.00014 0.00000 0.01396 0.01396 0.60963 D12 -2.66231 -0.00033 0.00000 0.00472 0.00472 -2.65759 D13 -2.38099 0.00000 0.00000 -0.00512 -0.00510 -2.38610 D14 1.13190 -0.00014 0.00000 -0.02085 -0.02087 1.11103 D15 0.65006 -0.00015 0.00000 -0.01383 -0.01381 0.63626 D16 -2.12023 -0.00030 0.00000 -0.02956 -0.02957 -2.14980 D17 -2.82037 0.00009 0.00000 -0.03851 -0.03853 -2.85890 D18 0.38145 0.00002 0.00000 -0.04496 -0.04497 0.33648 D19 0.66817 -0.00006 0.00000 -0.05498 -0.05498 0.61319 D20 -2.41319 -0.00014 0.00000 -0.06144 -0.06142 -2.47461 D21 -3.08441 0.00018 0.00000 0.02453 0.02439 -3.06002 D22 0.05512 0.00009 0.00000 0.00895 0.00909 0.06420 D23 -3.02899 -0.00003 0.00000 0.00698 0.00700 -3.02199 D24 0.16916 -0.00009 0.00000 0.00148 0.00146 0.17062 D25 -2.59178 -0.00007 0.00000 -0.39951 -0.39970 -2.99148 D26 -0.49356 -0.00010 0.00000 -0.41194 -0.41174 -0.90531 D27 1.62643 -0.00006 0.00000 -0.40682 -0.40683 1.21961 D28 -2.81775 0.00003 0.00000 0.11635 0.11634 -2.70141 D29 -0.72487 0.00002 0.00000 0.11970 0.11972 -0.60515 D30 1.40180 0.00004 0.00000 0.11948 0.11947 1.52127 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.673491 0.001800 NO RMS Displacement 0.150108 0.001200 NO Predicted change in Energy=-1.231356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710271 1.163641 -0.308470 2 1 0 -1.035574 1.773397 0.542954 3 6 0 0.024950 1.712903 -1.382325 4 1 0 -0.220600 1.631454 -2.429188 5 6 0 1.171263 2.212836 -0.774917 6 1 0 1.811581 3.025537 -1.065250 7 6 0 1.222513 1.495243 0.449193 8 1 0 1.465788 2.009914 1.385493 9 6 0 -1.491246 -0.082357 -0.507081 10 6 0 1.395119 0.027150 0.549824 11 8 0 -1.366430 -0.971854 -1.315290 12 8 0 -2.472750 -0.120668 0.463033 13 8 0 1.178464 -0.665881 1.519103 14 8 0 1.916562 -0.476911 -0.617670 15 6 0 1.998618 -1.925995 -0.724863 16 1 0 2.811579 -2.071300 -1.443128 17 1 0 2.220551 -2.382198 0.246034 18 1 0 1.036691 -2.274965 -1.119651 19 6 0 -3.291080 -1.319365 0.513382 20 1 0 -4.070233 -1.044104 1.231924 21 1 0 -3.701591 -1.537469 -0.477663 22 1 0 -2.678345 -2.152677 0.873208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096608 0.000000 3 C 1.412588 2.198880 0.000000 4 H 2.226224 3.085119 1.078355 0.000000 5 C 2.204213 2.607685 1.390292 2.238727 0.000000 6 H 3.224765 3.501495 2.239553 2.816657 1.074608 7 C 2.102300 2.277086 2.199089 3.222763 1.419863 8 H 2.884601 2.650024 3.134494 4.187951 2.189816 9 C 1.483873 2.180375 2.507560 2.871617 3.525422 10 C 2.541839 2.992941 2.907288 3.749513 2.565594 11 O 2.450423 3.331508 3.024624 3.054653 4.107815 12 O 2.313223 2.378938 3.606360 4.062887 4.500732 13 O 3.202263 3.435828 3.925238 4.777461 3.680977 14 O 3.112437 3.889222 2.993022 3.506318 2.795521 15 C 4.130050 4.949665 4.191563 4.526046 4.221012 16 H 4.914847 5.790234 4.699914 4.886391 4.635835 17 H 4.633591 5.287673 4.923624 5.406055 4.822622 18 H 3.941307 4.842291 4.122585 4.307642 4.503034 19 C 3.674416 3.827970 4.876926 5.176281 5.835123 20 H 4.305380 4.197874 5.586225 5.948279 6.489095 21 H 4.033933 4.371629 5.026971 5.095862 6.156123 22 H 4.033316 4.268703 5.228570 5.591598 6.049257 6 7 8 9 10 6 H 0.000000 7 C 2.232115 0.000000 8 H 2.675295 1.095777 0.000000 9 C 4.569379 3.281428 4.086990 0.000000 10 C 3.431068 1.481626 2.152833 3.075734 0.000000 11 O 5.112867 3.987806 4.920024 1.208299 3.478910 12 O 5.530800 4.033153 4.571914 1.380558 3.871665 13 O 4.550416 2.411868 2.694491 3.401951 1.211087 14 O 3.532491 2.347189 3.224928 3.432355 1.374417 15 C 4.966741 3.699408 4.497654 3.952920 2.409111 16 H 5.207738 4.338922 5.144760 4.831809 3.222066 17 H 5.579455 4.008978 4.599857 4.431014 2.564875 18 H 5.357120 4.087820 4.981973 3.401946 2.866244 19 C 6.885303 5.319648 5.871326 2.410588 4.875950 20 H 7.512305 5.922340 6.324409 3.255806 5.610964 21 H 7.180623 5.856894 6.538890 2.646477 5.429568 22 H 7.122567 5.357593 5.896053 2.756923 4.631343 11 12 13 14 15 11 O 0.000000 12 O 2.260729 0.000000 13 O 3.821504 3.839779 0.000000 14 O 3.392592 4.534411 2.268545 0.000000 15 C 3.547187 4.966229 2.701097 1.455358 0.000000 16 H 4.322139 5.946641 3.662933 2.006119 1.094497 17 H 4.158513 5.214276 2.377477 2.113885 1.095452 18 H 2.740687 4.411582 3.093909 2.063772 1.096787 19 C 2.677514 1.452265 4.627671 5.395233 5.466457 20 H 3.715384 1.998970 5.270138 6.291616 6.437213 21 H 2.544507 2.098162 5.344313 5.719093 5.718780 22 H 2.811581 2.083164 4.183626 5.113128 4.947646 16 17 18 19 20 16 H 0.000000 17 H 1.816380 0.000000 18 H 1.815584 1.810557 0.000000 19 C 6.452579 5.619534 4.723300 0.000000 20 H 7.454554 6.506646 5.755485 1.095059 0.000000 21 H 6.605943 6.025701 4.838116 1.094650 1.817140 22 H 5.959136 4.944210 4.217575 1.095138 1.815204 21 22 21 H 0.000000 22 H 1.802877 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 -0.345134 1.301431 0.035261 2 1 0 -0.578520 1.832589 0.965826 3 6 0 0.563823 1.821046 -0.913001 4 1 0 0.374951 1.960723 -1.965459 5 6 0 1.751541 1.939480 -0.200112 6 1 0 2.576935 2.614211 -0.335189 7 6 0 1.558918 1.051044 0.890572 8 1 0 1.850986 1.344746 1.905048 9 6 0 -1.373576 0.318557 -0.386812 10 6 0 1.387312 -0.414228 0.753656 11 8 0 -1.401248 -0.440827 -1.326257 12 8 0 -2.399286 0.363050 0.536160 13 8 0 0.956515 -1.177301 1.589638 14 8 0 1.855858 -0.841435 -0.465762 15 6 0 1.614107 -2.235415 -0.807003 16 1 0 2.417997 -2.455292 -1.516467 17 1 0 1.663103 -2.874093 0.081651 18 1 0 0.625939 -2.284673 -1.280330 19 6 0 -3.469529 -0.603800 0.366296 20 1 0 -4.211126 -0.267120 1.098303 21 1 0 -3.853321 -0.565232 -0.658143 22 1 0 -3.086422 -1.602442 0.601390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2876392 0.7463292 0.6226108 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2654255411 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.009119 -0.005576 0.017561 Ang= 2.36 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) = -0.150239006152 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.006394305 -0.000190396 0.002018172 2 1 -0.001101416 -0.000743930 0.000817051 3 6 0.002871725 0.001935234 -0.008693938 4 1 0.000389210 0.000428765 -0.000350286 5 6 -0.001392473 0.001293573 0.000538693 6 1 -0.000002721 0.000151428 -0.000284283 7 6 0.004648466 0.000202878 0.002613582 8 1 0.000387099 0.000183786 -0.000171672 9 6 -0.001939435 -0.000947694 0.003620076 10 6 0.000455896 -0.001170504 0.001571792 11 8 0.000920941 0.000459375 -0.001294119 12 8 0.000862181 -0.000133960 -0.000631213 13 8 0.000196332 -0.000988418 0.000392653 14 8 0.000958746 -0.000507310 -0.000092339 15 6 0.000258576 0.000068202 -0.000321218 16 1 -0.000002375 -0.000178377 0.000062275 17 1 0.000032688 0.000080026 -0.000011416 18 1 -0.000302210 0.000033009 0.000033709 19 6 -0.000571182 0.000076452 0.000144588 20 1 -0.000139867 -0.000237537 0.000035689 21 1 -0.000093604 -0.000055762 -0.000032386 22 1 -0.000042274 0.000241160 0.000034590 ------------------------------------------------------------------- Cartesian Forces: Max 0.008693938 RMS 0.001727855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012339358 RMS 0.002443155 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 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14061 -0.00245 0.00031 0.00089 0.00680 Eigenvalues --- 0.01152 0.01496 0.01575 0.01869 0.02823 Eigenvalues --- 0.03313 0.04855 0.05099 0.06010 0.06012 Eigenvalues --- 0.06038 0.06047 0.08098 0.08899 0.08976 Eigenvalues --- 0.09493 0.09780 0.11276 0.11401 0.11749 Eigenvalues --- 0.12998 0.13779 0.14021 0.14301 0.14357 Eigenvalues --- 0.14860 0.14897 0.15418 0.16321 0.17016 Eigenvalues --- 0.18025 0.21546 0.21802 0.23684 0.25869 Eigenvalues --- 0.25895 0.26283 0.26319 0.26726 0.27017 Eigenvalues --- 0.27697 0.27712 0.28207 0.29577 0.36030 Eigenvalues --- 0.36530 0.39475 0.40106 0.49649 0.50220 Eigenvalues --- 0.50985 0.53050 0.81775 0.91397 0.91886 Eigenvectors required to have negative eigenvalues: D14 D2 A8 A5 D16 1 -0.38148 -0.36192 0.32733 0.31135 -0.31002 D1 A6 A7 D18 D7 1 -0.30013 -0.17546 -0.17346 0.15973 -0.15842 RFO step: Lambda0=3.741283221D-04 Lambda=-2.80777886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15477819 RMS(Int)= 0.03239439 Iteration 2 RMS(Cart)= 0.08253699 RMS(Int)= 0.00438024 Iteration 3 RMS(Cart)= 0.00504651 RMS(Int)= 0.00014107 Iteration 4 RMS(Cart)= 0.00002435 RMS(Int)= 0.00014036 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07229 0.00055 0.00000 -0.00587 -0.00587 2.06642 R2 2.66940 0.00860 0.00000 0.05760 0.05760 2.72701 R3 2.80411 0.00078 0.00000 -0.00225 -0.00225 2.80186 R4 2.03780 0.00022 0.00000 -0.00558 -0.00558 2.03222 R5 2.62727 0.00591 0.00000 -0.00930 -0.00930 2.61797 R6 2.03072 0.00019 0.00000 0.00550 0.00550 2.03622 R7 2.68315 0.00491 0.00000 0.01016 0.01016 2.69331 R8 2.07072 0.00003 0.00000 -0.00078 -0.00078 2.06993 R9 2.79987 0.00294 0.00000 0.00355 0.00355 2.80342 R10 2.28335 0.00062 0.00000 0.00392 0.00392 2.28728 R11 2.60888 -0.00032 0.00000 -0.00852 -0.00852 2.60036 R12 2.28862 0.00084 0.00000 -0.00093 -0.00093 2.28769 R13 2.59727 0.00082 0.00000 0.00756 0.00756 2.60483 R14 2.74438 0.00046 0.00000 0.00179 0.00179 2.74617 R15 2.75023 0.00001 0.00000 -0.00236 -0.00236 2.74787 R16 2.06830 -0.00002 0.00000 0.00000 0.00000 2.06830 R17 2.07010 -0.00004 0.00000 -0.00002 -0.00002 2.07009 R18 2.07263 0.00024 0.00000 0.00035 0.00035 2.07298 R19 2.06936 0.00006 0.00000 0.00069 0.00069 2.07006 R20 2.06859 0.00008 0.00000 -0.00151 -0.00151 2.06708 R21 2.06951 -0.00020 0.00000 -0.00078 -0.00078 2.06873 A1 2.12754 0.00109 0.00000 0.00575 0.00576 2.13330 A2 1.99840 -0.00181 0.00000 0.00469 0.00469 2.00309 A3 2.09287 0.00078 0.00000 -0.01008 -0.01008 2.08279 A4 2.20200 -0.00246 0.00000 0.01675 0.01622 2.21822 A5 1.80990 0.00677 0.00000 -0.03362 -0.03414 1.77576 A6 2.26405 -0.00406 0.00000 0.02363 0.02312 2.28717 A7 2.27209 -0.00658 0.00000 -0.01784 -0.01831 2.25378 A8 1.79742 0.01234 0.00000 0.04009 0.03963 1.83705 A9 2.20637 -0.00556 0.00000 -0.01592 -0.01638 2.18999 A10 2.10284 -0.00127 0.00000 -0.01306 -0.01310 2.08975 A11 2.16946 0.00232 0.00000 0.01167 0.01163 2.18109 A12 1.96221 -0.00121 0.00000 -0.00401 -0.00406 1.95815 A13 2.28274 -0.00206 0.00000 -0.02333 -0.02338 2.25936 A14 1.87908 0.00081 0.00000 0.01487 0.01482 1.89391 A15 2.12120 0.00126 0.00000 0.00877 0.00872 2.12992 A16 2.21496 0.00076 0.00000 0.01685 0.01685 2.23181 A17 1.92826 -0.00001 0.00000 -0.01032 -0.01032 1.91794 A18 2.13868 -0.00076 0.00000 -0.00658 -0.00658 2.13209 A19 2.03518 0.00115 0.00000 0.00038 0.00038 2.03556 A20 2.03658 0.00004 0.00000 0.00104 0.00104 2.03761 A21 1.79507 0.00037 0.00000 0.00361 0.00361 1.79868 A22 1.93992 -0.00016 0.00000 -0.00416 -0.00416 1.93577 A23 1.86907 -0.00023 0.00000 0.00430 0.00429 1.87336 A24 1.95613 -0.00008 0.00000 -0.00319 -0.00319 1.95294 A25 1.95302 0.00008 0.00000 -0.00051 -0.00052 1.95249 A26 1.94357 0.00002 0.00000 0.00039 0.00039 1.94397 A27 1.78872 0.00042 0.00000 -0.00437 -0.00439 1.78433 A28 1.92238 0.00012 0.00000 -0.01114 -0.01114 1.91124 A29 1.90094 -0.00028 0.00000 0.01356 0.01357 1.91451 A30 1.95769 -0.00014 0.00000 0.00248 0.00245 1.96015 A31 1.95387 -0.00015 0.00000 -0.00201 -0.00201 1.95186 A32 1.93444 0.00004 0.00000 0.00123 0.00125 1.93570 D1 -2.22367 0.00120 0.00000 0.09656 0.09647 -2.12720 D2 1.03694 -0.00075 0.00000 0.04018 0.04028 1.07722 D3 0.51939 0.00098 0.00000 0.09859 0.09849 0.61788 D4 -2.50318 -0.00098 0.00000 0.04221 0.04230 -2.46088 D5 -3.10189 -0.00021 0.00000 -0.30388 -0.30381 2.87749 D6 0.02015 0.00057 0.00000 -0.28523 -0.28530 -0.26515 D7 0.41018 -0.00059 0.00000 -0.30631 -0.30624 0.10394 D8 -2.75096 0.00019 0.00000 -0.28767 -0.28773 -3.03870 D9 -2.65691 0.00217 0.00000 -0.03990 -0.03976 -2.69667 D10 0.35905 0.00374 0.00000 0.01397 0.01404 0.37309 D11 0.60963 -0.00008 0.00000 -0.09819 -0.09826 0.51137 D12 -2.65759 0.00149 0.00000 -0.04431 -0.04446 -2.70205 D13 -2.38610 -0.00022 0.00000 0.01982 0.01978 -2.36631 D14 1.11103 0.00059 0.00000 0.03992 0.03984 1.15087 D15 0.63626 0.00110 0.00000 0.07053 0.07061 0.70687 D16 -2.14980 0.00191 0.00000 0.09063 0.09066 -2.05914 D17 -2.85890 -0.00037 0.00000 0.03562 0.03560 -2.82330 D18 0.33648 0.00007 0.00000 0.03723 0.03721 0.37369 D19 0.61319 0.00046 0.00000 0.05627 0.05628 0.66948 D20 -2.47461 0.00090 0.00000 0.05787 0.05790 -2.41671 D21 -3.06002 -0.00065 0.00000 -0.00101 -0.00116 -3.06118 D22 0.06420 0.00000 0.00000 0.01511 0.01526 0.07946 D23 -3.02199 0.00003 0.00000 0.01642 0.01643 -3.00555 D24 0.17062 0.00039 0.00000 0.01708 0.01707 0.18770 D25 -2.99148 -0.00005 0.00000 -0.22380 -0.22383 3.06787 D26 -0.90531 0.00008 0.00000 -0.22846 -0.22842 -1.13372 D27 1.21961 0.00002 0.00000 -0.22523 -0.22524 0.99436 D28 -2.70141 -0.00004 0.00000 -0.05075 -0.05074 -2.75215 D29 -0.60515 0.00001 0.00000 -0.05444 -0.05444 -0.65960 D30 1.52127 -0.00021 0.00000 -0.05368 -0.05369 1.46758 Item Value Threshold Converged? Maximum Force 0.012339 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.845574 0.001800 NO RMS Displacement 0.223887 0.001200 NO Predicted change in Energy=-1.690029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773202 1.261662 -0.388459 2 1 0 -1.119790 1.906060 0.424172 3 6 0 0.048304 1.757045 -1.466502 4 1 0 -0.174046 1.726460 -2.518223 5 6 0 1.180534 2.177552 -0.787911 6 1 0 1.901709 2.927665 -1.067705 7 6 0 1.162205 1.467945 0.447982 8 1 0 1.383173 1.996811 1.381412 9 6 0 -1.578223 0.033617 -0.593873 10 6 0 1.313131 -0.001291 0.587106 11 8 0 -1.598314 -0.723930 -1.537654 12 8 0 -2.369422 -0.160734 0.515068 13 8 0 1.013558 -0.692769 1.534553 14 8 0 1.934570 -0.516752 -0.530100 15 6 0 2.002056 -1.965754 -0.631441 16 1 0 2.842731 -2.127038 -1.313483 17 1 0 2.179704 -2.418493 0.350120 18 1 0 1.053658 -2.307698 -1.063836 19 6 0 -3.160440 -1.379422 0.545353 20 1 0 -3.622775 -1.331495 1.537274 21 1 0 -3.900802 -1.354398 -0.259478 22 1 0 -2.502761 -2.248712 0.444274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093500 0.000000 3 C 1.443070 2.227397 0.000000 4 H 2.260734 3.095865 1.075403 0.000000 5 C 2.194424 2.614257 1.385372 2.243290 0.000000 6 H 3.223676 3.521197 2.228116 2.802794 1.077519 7 C 2.118486 2.323793 2.233742 3.263551 1.425240 8 H 2.884933 2.681300 3.154358 4.207751 2.186250 9 C 1.482683 2.180050 2.525327 2.922423 3.499264 10 C 2.626702 3.095746 2.984768 3.852258 2.579847 11 O 2.438040 3.315810 2.978532 2.999078 4.086895 12 O 2.321097 2.416915 3.667410 4.193093 4.446068 13 O 3.272658 3.540909 3.992447 4.867039 3.696006 14 O 3.242660 4.013698 3.099194 3.664818 2.809682 15 C 4.263485 5.084406 4.286456 4.682714 4.226863 16 H 5.041223 5.914972 4.787310 5.040019 4.644203 17 H 4.775845 5.440028 5.027734 5.563108 4.839121 18 H 4.066188 4.969286 4.206545 4.460598 4.495521 19 C 3.680521 3.869539 4.917420 5.286828 5.768337 20 H 4.307317 4.240954 5.660262 6.139371 6.386836 21 H 4.079497 4.339584 5.170438 5.336884 6.210788 22 H 4.000944 4.378943 5.119091 5.477344 5.888697 6 7 8 9 10 6 H 0.000000 7 C 2.230460 0.000000 8 H 2.670869 1.095362 0.000000 9 C 4.550819 3.263848 4.065187 0.000000 10 C 3.415201 1.483505 2.151333 3.123437 0.000000 11 O 5.079878 4.045680 4.981229 1.210374 3.676048 12 O 5.503266 3.889664 4.414467 1.376051 3.686707 13 O 4.546218 2.423101 2.719174 3.431496 1.210595 14 O 3.486274 2.343548 3.205607 3.556218 1.378418 15 C 4.913852 3.696051 4.487372 4.100889 2.412175 16 H 5.147421 4.341754 5.137985 4.973038 3.235848 17 H 5.537952 4.018617 4.603578 4.585410 2.578756 18 H 5.303605 4.068520 4.961513 3.553790 2.848237 19 C 6.839466 5.177088 5.722094 2.407888 4.681221 20 H 7.446226 5.649730 6.013437 3.253538 5.199561 21 H 7.256613 5.839534 6.468656 2.726312 5.452770 22 H 6.962780 5.219725 5.831224 2.672367 4.430839 11 12 13 14 15 11 O 0.000000 12 O 2.263949 0.000000 13 O 4.032530 3.573089 0.000000 14 O 3.679586 4.443363 2.267606 0.000000 15 C 3.914844 4.866456 2.699842 1.454108 0.000000 16 H 4.662815 5.863147 3.676181 2.007851 1.094499 17 H 4.550676 5.081263 2.396017 2.109858 1.095443 18 H 3.125024 4.338187 3.059612 2.066003 1.096973 19 C 2.684926 1.453213 4.344223 5.278250 5.327287 20 H 3.731322 1.996617 4.680124 5.985142 6.061710 21 H 2.707892 2.090426 5.273257 5.901394 5.946078 22 H 2.659140 2.093429 3.996769 4.861995 4.640108 16 17 18 19 20 16 H 0.000000 17 H 1.814422 0.000000 18 H 1.815419 1.810947 0.000000 19 C 6.328686 5.443797 4.605410 0.000000 20 H 7.110729 6.021599 5.439464 1.095426 0.000000 21 H 6.868999 6.202940 5.109056 1.093853 1.818279 22 H 5.628392 4.686488 3.863417 1.094725 1.813937 21 22 21 H 0.000000 22 H 1.802660 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 -0.372976 1.389274 0.132916 2 1 0 -0.612410 1.862651 1.089122 3 6 0 0.589969 1.950338 -0.783816 4 1 0 0.419910 2.242301 -1.804761 5 6 0 1.750517 1.918813 -0.027912 6 1 0 2.630375 2.535811 -0.106717 7 6 0 1.516157 0.936952 0.978237 8 1 0 1.798870 1.144293 2.015975 9 6 0 -1.413559 0.466715 -0.381301 10 6 0 1.337783 -0.513893 0.725218 11 8 0 -1.549477 0.002349 -1.490759 12 8 0 -2.283276 0.173974 0.644083 13 8 0 0.847795 -1.341750 1.460137 14 8 0 1.888566 -0.848628 -0.493235 15 6 0 1.645427 -2.199868 -0.972261 16 1 0 2.464643 -2.362609 -1.679601 17 1 0 1.670703 -2.918218 -0.145624 18 1 0 0.668640 -2.198870 -1.471496 19 6 0 -3.320133 -0.803694 0.359618 20 1 0 -3.810788 -0.911619 1.333049 21 1 0 -3.995674 -0.407890 -0.404251 22 1 0 -2.862248 -1.741241 0.028302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2299719 0.7593284 0.6272494 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 428.9937264018 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998454 -0.055546 -0.001887 -0.001052 Ang= -6.37 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) = -0.149798293594 A.U. after 17 cycles NFock= 16 Conv=0.23D-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 0.010754411 0.001012148 -0.005537048 2 1 0.000506346 0.000282039 -0.000312644 3 6 -0.003298992 0.000368269 0.014768068 4 1 -0.000116498 -0.000952135 0.000609657 5 6 0.002302806 -0.000269601 -0.008305054 6 1 -0.000352585 0.000283714 0.000583307 7 6 -0.008690133 -0.002227691 0.000009429 8 1 -0.000367766 0.000272932 0.000237769 9 6 0.000347404 0.000000534 -0.001909485 10 6 -0.000363207 0.000116040 -0.001689235 11 8 0.000267523 0.000011641 0.001124766 12 8 0.000156389 -0.000238011 0.000209761 13 8 0.000230610 0.000819296 -0.000645574 14 8 -0.001221409 0.000420636 0.000009725 15 6 -0.000185299 -0.000009789 0.000270869 16 1 0.000004924 0.000180068 -0.000067532 17 1 -0.000051895 -0.000133843 0.000064797 18 1 0.000629649 -0.000105070 0.000233052 19 6 -0.000340840 0.000320260 0.000335631 20 1 -0.000254337 -0.000226299 0.000023632 21 1 -0.000009595 0.000088735 -0.000055744 22 1 0.000052493 -0.000013872 0.000041854 ------------------------------------------------------------------- Cartesian Forces: Max 0.014768068 RMS 0.002876118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017788688 RMS 0.003325901 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 --- -0.14356 -0.00047 0.00077 0.00095 0.00691 Eigenvalues --- 0.01166 0.01540 0.01605 0.01877 0.02823 Eigenvalues --- 0.03310 0.04854 0.05102 0.06010 0.06013 Eigenvalues --- 0.06038 0.06048 0.08129 0.08936 0.09006 Eigenvalues --- 0.09494 0.09791 0.11276 0.11403 0.11762 Eigenvalues --- 0.13007 0.13811 0.14028 0.14305 0.14359 Eigenvalues --- 0.14861 0.14899 0.15686 0.16356 0.17017 Eigenvalues --- 0.18025 0.21550 0.21803 0.23762 0.25869 Eigenvalues --- 0.25895 0.26283 0.26320 0.26727 0.27022 Eigenvalues --- 0.27697 0.27712 0.28223 0.29646 0.36031 Eigenvalues --- 0.36532 0.39478 0.40162 0.49649 0.50263 Eigenvalues --- 0.50989 0.53261 0.82215 0.91397 0.91890 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.38073 -0.36198 0.32302 -0.31558 0.31117 D1 A6 A7 D13 R2 1 -0.30705 -0.17819 -0.17362 -0.15542 -0.15215 RFO step: Lambda0=1.121500681D-03 Lambda=-2.33675492D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11730225 RMS(Int)= 0.04392969 Iteration 2 RMS(Cart)= 0.07758275 RMS(Int)= 0.00807034 Iteration 3 RMS(Cart)= 0.01023380 RMS(Int)= 0.00015667 Iteration 4 RMS(Cart)= 0.00014787 RMS(Int)= 0.00012346 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06642 -0.00023 0.00000 0.00696 0.00696 2.07337 R2 2.72701 -0.01150 0.00000 -0.06213 -0.06213 2.66487 R3 2.80186 -0.00004 0.00000 0.00581 0.00581 2.80768 R4 2.03222 -0.00055 0.00000 0.00739 0.00739 2.03961 R5 2.61797 -0.01134 0.00000 0.00563 0.00563 2.62361 R6 2.03622 -0.00019 0.00000 -0.00553 -0.00553 2.03069 R7 2.69331 -0.00091 0.00000 0.00673 0.00673 2.70004 R8 2.06993 0.00026 0.00000 0.00033 0.00033 2.07026 R9 2.80342 -0.00154 0.00000 0.00033 0.00033 2.80375 R10 2.28728 -0.00089 0.00000 -0.00264 -0.00264 2.28464 R11 2.60036 0.00068 0.00000 0.00017 0.00017 2.60053 R12 2.28769 -0.00103 0.00000 -0.00062 -0.00062 2.28707 R13 2.60483 -0.00092 0.00000 -0.00172 -0.00172 2.60311 R14 2.74617 0.00017 0.00000 -0.00053 -0.00053 2.74565 R15 2.74787 0.00005 0.00000 0.00032 0.00032 2.74818 R16 2.06830 0.00002 0.00000 0.00066 0.00066 2.06896 R17 2.07009 0.00010 0.00000 -0.00131 -0.00131 2.06877 R18 2.07298 -0.00060 0.00000 -0.00137 -0.00137 2.07161 R19 2.07006 0.00012 0.00000 0.00079 0.00079 2.07084 R20 2.06708 0.00005 0.00000 -0.00227 -0.00227 2.06481 R21 2.06873 0.00004 0.00000 0.00053 0.00053 2.06926 A1 2.13330 -0.00117 0.00000 0.01002 0.00992 2.14322 A2 2.00309 0.00028 0.00000 -0.01901 -0.01922 1.98387 A3 2.08279 0.00089 0.00000 0.01935 0.01919 2.10198 A4 2.21822 0.00369 0.00000 -0.01448 -0.01493 2.20328 A5 1.77576 -0.00899 0.00000 0.04669 0.04628 1.82203 A6 2.28717 0.00512 0.00000 -0.03546 -0.03583 2.25134 A7 2.25378 0.00920 0.00000 0.02032 0.02022 2.27400 A8 1.83705 -0.01779 0.00000 -0.03747 -0.03756 1.79948 A9 2.18999 0.00841 0.00000 0.01554 0.01545 2.20544 A10 2.08975 0.00083 0.00000 0.00522 0.00522 2.09497 A11 2.18109 -0.00211 0.00000 -0.01373 -0.01373 2.16736 A12 1.95815 0.00126 0.00000 0.00819 0.00819 1.96634 A13 2.25936 0.00077 0.00000 -0.00168 -0.00169 2.25767 A14 1.89391 -0.00079 0.00000 -0.00193 -0.00193 1.89197 A15 2.12992 0.00002 0.00000 0.00362 0.00362 2.13354 A16 2.23181 -0.00048 0.00000 -0.00083 -0.00088 2.23093 A17 1.91794 0.00025 0.00000 0.00106 0.00102 1.91895 A18 2.13209 0.00021 0.00000 -0.00109 -0.00114 2.13096 A19 2.03556 0.00081 0.00000 0.00055 0.00055 2.03611 A20 2.03761 -0.00013 0.00000 -0.00204 -0.00204 2.03558 A21 1.79868 -0.00039 0.00000 -0.00518 -0.00518 1.79350 A22 1.93577 0.00013 0.00000 -0.00795 -0.00796 1.92781 A23 1.87336 0.00051 0.00000 0.01404 0.01405 1.88741 A24 1.95294 0.00006 0.00000 0.00191 0.00189 1.95483 A25 1.95249 -0.00010 0.00000 -0.00241 -0.00240 1.95009 A26 1.94397 -0.00019 0.00000 -0.00039 -0.00038 1.94359 A27 1.78433 0.00053 0.00000 -0.00270 -0.00278 1.78155 A28 1.91124 -0.00023 0.00000 -0.02388 -0.02388 1.88736 A29 1.91451 -0.00008 0.00000 0.02755 0.02757 1.94208 A30 1.96015 -0.00014 0.00000 0.00048 0.00038 1.96052 A31 1.95186 -0.00010 0.00000 -0.00214 -0.00220 1.94966 A32 1.93570 0.00004 0.00000 0.00072 0.00081 1.93650 D1 -2.12720 -0.00121 0.00000 -0.08733 -0.08768 -2.21488 D2 1.07722 0.00142 0.00000 -0.03668 -0.03659 1.04063 D3 0.61788 -0.00117 0.00000 -0.06073 -0.06081 0.55707 D4 -2.46088 0.00147 0.00000 -0.01008 -0.00973 -2.47060 D5 2.87749 0.00024 0.00000 -0.00660 -0.00672 2.87077 D6 -0.26515 0.00029 0.00000 -0.00383 -0.00395 -0.26910 D7 0.10394 0.00054 0.00000 -0.03691 -0.03679 0.06715 D8 -3.03870 0.00058 0.00000 -0.03415 -0.03402 -3.07272 D9 -2.69667 -0.00196 0.00000 0.01279 0.01306 -2.68362 D10 0.37309 -0.00461 0.00000 -0.01141 -0.01121 0.36188 D11 0.51137 0.00094 0.00000 0.06504 0.06484 0.57621 D12 -2.70205 -0.00171 0.00000 0.04084 0.04057 -2.66148 D13 -2.36631 0.00114 0.00000 -0.02872 -0.02875 -2.39507 D14 1.15087 0.00094 0.00000 -0.02955 -0.02959 1.12128 D15 0.70687 -0.00128 0.00000 -0.05139 -0.05135 0.65552 D16 -2.05914 -0.00148 0.00000 -0.05222 -0.05218 -2.11132 D17 -2.82330 -0.00035 0.00000 0.00561 0.00561 -2.81769 D18 0.37369 0.00004 0.00000 0.02341 0.02340 0.39710 D19 0.66948 -0.00052 0.00000 0.00497 0.00498 0.67445 D20 -2.41671 -0.00013 0.00000 0.02276 0.02277 -2.39395 D21 -3.06118 -0.00047 0.00000 -0.06134 -0.06135 -3.12252 D22 0.07946 -0.00043 0.00000 -0.05883 -0.05882 0.02064 D23 -3.00555 -0.00117 0.00000 -0.07072 -0.07072 -3.07628 D24 0.18770 -0.00078 0.00000 -0.05414 -0.05414 0.13356 D25 3.06787 0.00011 0.00000 -0.40240 -0.40244 2.66544 D26 -1.13372 0.00013 0.00000 -0.41395 -0.41379 -1.54752 D27 0.99436 -0.00002 0.00000 -0.41075 -0.41087 0.58349 D28 -2.75215 0.00003 0.00000 -0.14448 -0.14451 -2.89666 D29 -0.65960 -0.00007 0.00000 -0.14907 -0.14904 -0.80864 D30 1.46758 0.00011 0.00000 -0.14532 -0.14533 1.32225 Item Value Threshold Converged? Maximum Force 0.017789 0.000450 NO RMS Force 0.003326 0.000300 NO Maximum Displacement 0.900478 0.001800 NO RMS Displacement 0.187183 0.001200 NO Predicted change in Energy=-8.518451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759881 1.241495 -0.420478 2 1 0 -1.117245 1.871596 0.403578 3 6 0 0.065919 1.730837 -1.453549 4 1 0 -0.119387 1.644860 -2.513354 5 6 0 1.201505 2.189540 -0.799669 6 1 0 1.908331 2.947555 -1.083502 7 6 0 1.159063 1.495605 0.448578 8 1 0 1.390122 2.025979 1.378907 9 6 0 -1.563639 0.007934 -0.619924 10 6 0 1.269952 0.022620 0.587584 11 8 0 -1.593698 -0.742710 -1.567160 12 8 0 -2.337622 -0.192106 0.500208 13 8 0 0.944613 -0.660264 1.532342 14 8 0 1.906049 -0.506784 -0.513614 15 6 0 2.017894 -1.955739 -0.567824 16 1 0 2.758245 -2.111685 -1.359185 17 1 0 2.357964 -2.349521 0.395379 18 1 0 1.038134 -2.363659 -0.842477 19 6 0 -3.183381 -1.373495 0.505767 20 1 0 -3.274404 -1.585232 1.577099 21 1 0 -4.141364 -1.108134 0.052184 22 1 0 -2.711610 -2.202361 -0.032238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097181 0.000000 3 C 1.410190 2.206494 0.000000 4 H 2.225548 3.091217 1.079313 0.000000 5 C 2.211246 2.631634 1.388353 2.231176 0.000000 6 H 3.235675 3.538814 2.238709 2.802344 1.074593 7 C 2.121833 2.307590 2.206442 3.229512 1.428799 8 H 2.911308 2.694808 3.140610 4.192083 2.192834 9 C 1.485759 2.172570 2.513719 2.889717 3.526718 10 C 2.573338 3.025108 2.921288 3.765334 2.573849 11 O 2.438689 3.308386 2.980884 2.961312 4.123142 12 O 2.322098 2.399484 3.645804 4.168520 4.459522 13 O 3.214887 3.454805 3.924922 4.776332 3.691294 14 O 3.189410 3.954522 3.045736 3.568042 2.801495 15 C 4.237930 5.041946 4.264453 4.617073 4.231262 16 H 4.949969 5.830376 4.692813 4.870780 4.608365 17 H 4.825140 5.467630 5.032030 5.527483 4.834109 18 H 4.050689 4.912810 4.252471 4.494431 4.556330 19 C 3.683674 3.848373 4.902422 5.254866 5.798845 20 H 4.278263 4.240301 5.598116 6.092572 6.319154 21 H 4.144707 4.259996 5.294168 5.507926 6.336131 22 H 3.977452 4.396484 5.020443 5.260862 5.932135 6 7 8 9 10 6 H 0.000000 7 C 2.239828 0.000000 8 H 2.679794 1.095535 0.000000 9 C 4.572838 3.281458 4.097870 0.000000 10 C 3.428600 1.483679 2.157332 3.080184 0.000000 11 O 5.110400 4.080558 5.024753 1.208978 3.664580 12 O 5.513050 3.883019 4.425843 1.376140 3.615015 13 O 4.559359 2.422459 2.727256 3.371953 1.210267 14 O 3.501034 2.343793 3.203546 3.509270 1.377507 15 C 4.931554 3.698978 4.476376 4.084864 2.410040 16 H 5.137534 4.340268 5.146763 4.870110 3.249643 17 H 5.517995 4.028050 4.587925 4.686940 2.616824 18 H 5.387423 4.071286 4.932279 3.527494 2.791621 19 C 6.864603 5.204980 5.765043 2.408130 4.667762 20 H 7.381443 5.515501 5.902367 3.208085 4.920925 21 H 7.371377 5.918708 6.494628 2.888252 5.554061 22 H 6.997903 5.374779 6.057591 2.559027 4.602995 11 12 13 14 15 11 O 0.000000 12 O 2.265082 0.000000 13 O 4.007086 3.472396 0.000000 14 O 3.662493 4.374426 2.265801 0.000000 15 C 3.938745 4.818881 2.690890 1.454276 0.000000 16 H 4.566919 5.754127 3.709018 2.004229 1.094847 17 H 4.695640 5.168555 2.478677 2.103848 1.094747 18 H 3.174773 4.232514 2.924050 2.075912 1.096249 19 C 2.687379 1.452934 4.313106 5.262378 5.342740 20 H 3.663466 1.994507 4.319453 5.689572 5.722447 21 H 3.040791 2.072032 5.315883 6.103519 6.248144 22 H 2.395056 2.112935 4.265436 4.942619 4.766119 16 17 18 19 20 16 H 0.000000 17 H 1.815292 0.000000 18 H 1.813631 1.809541 0.000000 19 C 6.271035 5.627727 4.540857 0.000000 20 H 6.729916 5.805530 5.005826 1.095842 0.000000 21 H 7.113626 6.625714 5.404069 1.092651 1.817858 22 H 5.629238 5.089705 3.839673 1.095006 1.813161 21 22 21 H 0.000000 22 H 1.802403 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 -0.332848 1.379333 0.114201 2 1 0 -0.566170 1.836573 1.083890 3 6 0 0.629420 1.910755 -0.769128 4 1 0 0.475202 2.154222 -1.809251 5 6 0 1.811868 1.894587 -0.041750 6 1 0 2.689798 2.508091 -0.128932 7 6 0 1.552080 0.927381 0.977314 8 1 0 1.861614 1.122283 2.009980 9 6 0 -1.396550 0.472146 -0.388818 10 6 0 1.304678 -0.512121 0.716679 11 8 0 -1.562456 0.027679 -1.500821 12 8 0 -2.243760 0.175651 0.654295 13 8 0 0.786113 -1.321147 1.452419 14 8 0 1.844414 -0.869088 -0.499374 15 6 0 1.612020 -2.235438 -0.939827 16 1 0 2.327975 -2.350144 -1.760157 17 1 0 1.806969 -2.938822 -0.123912 18 1 0 0.576381 -2.309158 -1.291651 19 6 0 -3.344764 -0.726752 0.363642 20 1 0 -3.529777 -1.185138 1.341662 21 1 0 -4.191980 -0.129462 0.018165 22 1 0 -3.059913 -1.472548 -0.385815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2442492 0.7630282 0.6320329 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 429.9615271536 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001189 -0.001842 0.009007 Ang= 1.06 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) = -0.149871772449 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 -0.005818580 -0.003084377 0.007862040 2 1 0.001328104 -0.000066593 0.000304547 3 6 0.003475373 0.002551241 -0.010174130 4 1 -0.000248886 -0.000365565 -0.000383630 5 6 -0.001055915 -0.003564437 0.006895901 6 1 -0.000567920 0.000522388 0.000460292 7 6 0.003116507 0.002292539 -0.003668274 8 1 -0.000338641 -0.000459137 -0.000273401 9 6 -0.000535179 0.003213735 -0.001707869 10 6 0.001110572 0.000965160 0.001579297 11 8 0.000189136 -0.001433522 -0.000549582 12 8 -0.000171703 0.000179958 -0.002165501 13 8 0.000239873 -0.000074683 0.000052833 14 8 0.000048832 -0.000096443 -0.000854816 15 6 -0.000568500 0.000028291 0.000081138 16 1 0.000019149 0.000349544 -0.000019602 17 1 -0.000225788 -0.000146726 0.000130680 18 1 0.000487298 -0.000107231 0.000211812 19 6 0.000103142 -0.000077448 0.002419337 20 1 -0.000968422 -0.001024345 0.000245981 21 1 -0.000076179 0.000526295 -0.000157150 22 1 0.000457726 -0.000128642 -0.000289904 ------------------------------------------------------------------- Cartesian Forces: Max 0.010174130 RMS 0.002322503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009133110 RMS 0.001864654 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 --- -0.14512 -0.00169 0.00073 0.00138 0.00695 Eigenvalues --- 0.01170 0.01548 0.01598 0.01888 0.02826 Eigenvalues --- 0.03314 0.04855 0.05106 0.06010 0.06013 Eigenvalues --- 0.06038 0.06048 0.08121 0.08910 0.08995 Eigenvalues --- 0.09526 0.09790 0.11284 0.11403 0.11794 Eigenvalues --- 0.13011 0.13813 0.14033 0.14307 0.14367 Eigenvalues --- 0.14862 0.14899 0.15935 0.16362 0.17017 Eigenvalues --- 0.18023 0.21550 0.21805 0.23811 0.25869 Eigenvalues --- 0.25896 0.26284 0.26320 0.26727 0.27026 Eigenvalues --- 0.27697 0.27712 0.28242 0.29684 0.36030 Eigenvalues --- 0.36531 0.39483 0.40194 0.49656 0.50271 Eigenvalues --- 0.51016 0.53326 0.82322 0.91399 0.91894 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37838 -0.36271 0.32416 -0.31563 0.31202 D1 A6 A7 D13 R2 1 -0.31033 -0.17714 -0.17325 -0.15524 -0.15115 RFO step: Lambda0=1.883895367D-04 Lambda=-2.39071210D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14150180 RMS(Int)= 0.03381332 Iteration 2 RMS(Cart)= 0.05993050 RMS(Int)= 0.00387086 Iteration 3 RMS(Cart)= 0.00403389 RMS(Int)= 0.00014324 Iteration 4 RMS(Cart)= 0.00001410 RMS(Int)= 0.00014292 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07337 -0.00024 0.00000 -0.00637 -0.00637 2.06700 R2 2.66487 0.00824 0.00000 0.05347 0.05347 2.71834 R3 2.80768 -0.00021 0.00000 -0.00202 -0.00202 2.80565 R4 2.03961 0.00045 0.00000 -0.00809 -0.00809 2.03152 R5 2.62361 0.00392 0.00000 -0.00042 -0.00042 2.62319 R6 2.03069 -0.00013 0.00000 0.00575 0.00575 2.03643 R7 2.70004 -0.00386 0.00000 -0.02862 -0.02862 2.67142 R8 2.07026 -0.00053 0.00000 0.00186 0.00186 2.07212 R9 2.80375 -0.00072 0.00000 -0.00338 -0.00338 2.80036 R10 2.28464 0.00132 0.00000 0.00017 0.00017 2.28481 R11 2.60053 0.00049 0.00000 0.00373 0.00373 2.60426 R12 2.28707 0.00002 0.00000 0.00108 0.00108 2.28815 R13 2.60311 0.00024 0.00000 -0.00151 -0.00151 2.60160 R14 2.74565 0.00086 0.00000 0.00001 0.00001 2.74566 R15 2.74818 -0.00016 0.00000 0.00044 0.00044 2.74863 R16 2.06896 -0.00002 0.00000 0.00001 0.00001 2.06897 R17 2.06877 0.00010 0.00000 0.00015 0.00015 2.06893 R18 2.07161 -0.00045 0.00000 -0.00132 -0.00132 2.07029 R19 2.07084 0.00052 0.00000 0.00023 0.00023 2.07107 R20 2.06481 0.00026 0.00000 0.00088 0.00088 2.06569 R21 2.06926 0.00044 0.00000 0.00308 0.00308 2.07234 A1 2.14322 0.00006 0.00000 -0.01720 -0.01750 2.12571 A2 1.98387 0.00113 0.00000 0.02404 0.02347 2.00734 A3 2.10198 -0.00152 0.00000 -0.02284 -0.02328 2.07870 A4 2.20328 -0.00137 0.00000 0.01246 0.01233 2.21561 A5 1.82203 0.00228 0.00000 -0.05015 -0.05026 1.77177 A6 2.25134 -0.00067 0.00000 0.04072 0.04063 2.29197 A7 2.27400 -0.00464 0.00000 -0.02191 -0.02200 2.25200 A8 1.79948 0.00913 0.00000 0.03699 0.03689 1.83637 A9 2.20544 -0.00451 0.00000 -0.01742 -0.01752 2.18791 A10 2.09497 -0.00066 0.00000 0.00198 0.00198 2.09695 A11 2.16736 0.00190 0.00000 0.01333 0.01333 2.18069 A12 1.96634 -0.00136 0.00000 -0.01763 -0.01763 1.94871 A13 2.25767 0.00091 0.00000 0.01783 0.01782 2.27549 A14 1.89197 -0.00085 0.00000 -0.01277 -0.01278 1.87919 A15 2.13354 -0.00006 0.00000 -0.00505 -0.00506 2.12848 A16 2.23093 0.00013 0.00000 -0.00628 -0.00633 2.22460 A17 1.91895 -0.00002 0.00000 0.00590 0.00585 1.92481 A18 2.13096 -0.00011 0.00000 0.00157 0.00152 2.13247 A19 2.03611 0.00251 0.00000 0.00887 0.00887 2.04498 A20 2.03558 -0.00054 0.00000 -0.00385 -0.00385 2.03173 A21 1.79350 -0.00059 0.00000 -0.00574 -0.00574 1.78776 A22 1.92781 0.00013 0.00000 0.00044 0.00045 1.92826 A23 1.88741 0.00048 0.00000 0.00362 0.00362 1.89103 A24 1.95483 0.00020 0.00000 0.00459 0.00459 1.95942 A25 1.95009 0.00008 0.00000 0.00185 0.00186 1.95195 A26 1.94359 -0.00029 0.00000 -0.00472 -0.00472 1.93887 A27 1.78155 0.00240 0.00000 0.01549 0.01539 1.79695 A28 1.88736 -0.00107 0.00000 -0.02940 -0.02936 1.85799 A29 1.94208 -0.00073 0.00000 0.01860 0.01854 1.96061 A30 1.96052 -0.00044 0.00000 -0.00333 -0.00330 1.95722 A31 1.94966 -0.00029 0.00000 0.00003 -0.00017 1.94949 A32 1.93650 0.00020 0.00000 -0.00081 -0.00076 1.93574 D1 -2.21488 0.00015 0.00000 0.03237 0.03190 -2.18298 D2 1.04063 -0.00198 0.00000 0.00387 0.00368 1.04431 D3 0.55707 -0.00070 0.00000 -0.01551 -0.01532 0.54175 D4 -2.47060 -0.00283 0.00000 -0.04401 -0.04354 -2.51415 D5 2.87077 0.00022 0.00000 0.19976 0.19952 3.07029 D6 -0.26910 -0.00018 0.00000 0.19086 0.19057 -0.07853 D7 0.06715 0.00116 0.00000 0.25079 0.25108 0.31823 D8 -3.07272 0.00075 0.00000 0.24189 0.24213 -2.83059 D9 -2.68362 0.00212 0.00000 0.03420 0.03431 -2.64931 D10 0.36188 0.00189 0.00000 0.00776 0.00792 0.36980 D11 0.57621 -0.00003 0.00000 0.00745 0.00728 0.58349 D12 -2.66148 -0.00026 0.00000 -0.01900 -0.01910 -2.68058 D13 -2.39507 0.00052 0.00000 0.02760 0.02762 -2.36744 D14 1.12128 0.00122 0.00000 0.03902 0.03905 1.16033 D15 0.65552 0.00024 0.00000 0.00203 0.00200 0.65752 D16 -2.11132 0.00094 0.00000 0.01345 0.01343 -2.09789 D17 -2.81769 -0.00054 0.00000 -0.06508 -0.06509 -2.88278 D18 0.39710 -0.00057 0.00000 -0.08378 -0.08375 0.31334 D19 0.67445 0.00004 0.00000 -0.05757 -0.05759 0.61686 D20 -2.39395 0.00001 0.00000 -0.07627 -0.07626 -2.47021 D21 -3.12252 0.00054 0.00000 0.00191 0.00186 -3.12066 D22 0.02064 0.00017 0.00000 -0.00625 -0.00620 0.01444 D23 -3.07628 -0.00006 0.00000 0.02369 0.02372 -3.05255 D24 0.13356 -0.00010 0.00000 0.00666 0.00662 0.14018 D25 2.66544 0.00027 0.00000 -0.36247 -0.36227 2.30317 D26 -1.54752 0.00050 0.00000 -0.37107 -0.37105 -1.91857 D27 0.58349 -0.00042 0.00000 -0.37990 -0.38011 0.20338 D28 -2.89666 0.00013 0.00000 -0.02826 -0.02827 -2.92492 D29 -0.80864 0.00010 0.00000 -0.02589 -0.02589 -0.83453 D30 1.32225 0.00013 0.00000 -0.02911 -0.02910 1.29315 Item Value Threshold Converged? Maximum Force 0.009133 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.634417 0.001800 NO RMS Displacement 0.175396 0.001200 NO Predicted change in Energy=-1.823510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749390 1.162636 -0.368822 2 1 0 -1.086852 1.802902 0.451301 3 6 0 0.031325 1.678676 -1.461264 4 1 0 -0.195162 1.603465 -2.509472 5 6 0 1.150802 2.161940 -0.797834 6 1 0 1.809502 2.967991 -1.076569 7 6 0 1.173818 1.477001 0.438591 8 1 0 1.378153 2.023371 1.367076 9 6 0 -1.550739 -0.070403 -0.573161 10 6 0 1.403440 0.021785 0.598638 11 8 0 -1.468598 -0.925951 -1.423537 12 8 0 -2.490200 -0.130314 0.433331 13 8 0 1.193365 -0.653186 1.581697 14 8 0 1.977659 -0.498745 -0.539186 15 6 0 2.156553 -1.941851 -0.571479 16 1 0 2.816322 -2.078299 -1.434489 17 1 0 2.613661 -2.292126 0.359654 18 1 0 1.177440 -2.407285 -0.729405 19 6 0 -3.376496 -1.281557 0.445927 20 1 0 -3.333768 -1.613179 1.489641 21 1 0 -4.367944 -0.912074 0.171313 22 1 0 -3.047330 -2.068465 -0.243301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093811 0.000000 3 C 1.438486 2.218931 0.000000 4 H 2.254746 3.098558 1.075032 0.000000 5 C 2.189381 2.587729 1.388132 2.247936 0.000000 6 H 3.210629 3.475727 2.229851 2.816704 1.077635 7 C 2.109377 2.284075 2.226075 3.252872 1.413655 8 H 2.877612 2.638844 3.151549 4.204672 2.181221 9 C 1.484688 2.184945 2.520105 2.896329 3.511717 10 C 2.621488 3.065230 2.978452 3.836351 2.567922 11 O 2.447831 3.332775 3.005873 3.032959 4.097295 12 O 2.312053 2.388940 3.635935 4.115007 4.475164 13 O 3.297883 3.536885 4.005936 4.874233 3.686315 14 O 3.197814 3.958519 3.062614 3.608666 2.798185 15 C 4.257160 5.058550 4.291448 4.675002 4.231297 16 H 4.934938 5.818478 4.676728 4.876475 4.599882 17 H 4.876082 5.520095 5.074590 5.594372 4.828917 18 H 4.072717 4.924099 4.306305 4.597694 4.569815 19 C 3.679617 3.841404 4.900367 5.213312 5.822460 20 H 4.223511 4.218577 5.555897 6.015858 6.292490 21 H 4.205960 4.267910 5.360117 5.561174 6.391037 22 H 3.966900 4.394705 5.000261 5.172375 5.985661 6 7 8 9 10 6 H 0.000000 7 C 2.218751 0.000000 8 H 2.655139 1.096521 0.000000 9 C 4.558121 3.292614 4.089843 0.000000 10 C 3.413404 1.481888 2.144174 3.179431 0.000000 11 O 5.101873 4.027910 4.958832 1.209070 3.638131 12 O 5.510601 4.001064 4.524864 1.378115 3.900115 13 O 4.534195 2.417596 2.691499 3.537394 1.210836 14 O 3.512167 2.346440 3.217812 3.554466 1.376707 15 C 4.947939 3.697912 4.481840 4.152871 2.406703 16 H 5.158181 4.341245 5.171150 4.883110 3.246567 17 H 5.511645 4.035554 4.600532 4.811281 2.622200 18 H 5.423431 4.056094 4.905734 3.595607 2.777617 19 C 6.875407 5.321188 5.863254 2.416366 4.956794 20 H 7.350222 5.565271 5.953295 3.132811 5.090004 21 H 7.400875 6.040715 6.562341 3.033034 5.862045 22 H 7.046207 5.554582 6.238696 2.518103 4.988723 11 12 13 14 15 11 O 0.000000 12 O 2.263773 0.000000 13 O 4.023914 3.893687 0.000000 14 O 3.583472 4.587298 2.266520 0.000000 15 C 3.860023 5.087595 2.687853 1.454510 0.000000 16 H 4.437180 5.953367 3.709759 1.999978 1.094851 17 H 4.659511 5.543307 2.489328 2.104430 1.094828 18 H 3.110898 4.470809 2.901432 2.078234 1.095550 19 C 2.694703 1.452941 4.750626 5.500020 5.664426 20 H 3.526720 2.006560 4.628715 5.793908 5.873659 21 H 3.309070 2.050786 5.743202 6.398619 6.646897 22 H 2.278309 2.127123 4.828781 5.272768 5.215757 16 17 18 19 20 16 H 0.000000 17 H 1.818170 0.000000 18 H 1.814197 1.806112 0.000000 19 C 6.520871 6.075415 4.836010 0.000000 20 H 6.825722 6.091778 5.089771 1.095964 0.000000 21 H 7.453345 7.119187 5.813624 1.093115 1.816330 22 H 5.983430 5.697402 4.266119 1.096635 1.814503 21 22 21 H 0.000000 22 H 1.803654 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 -0.454593 1.288966 0.089964 2 1 0 -0.697209 1.772483 1.040633 3 6 0 0.428562 1.899680 -0.867275 4 1 0 0.217588 2.106615 -1.900891 5 6 0 1.597993 2.018608 -0.128901 6 1 0 2.391100 2.741732 -0.225693 7 6 0 1.474267 1.075134 0.916551 8 1 0 1.746722 1.350874 1.942267 9 6 0 -1.449615 0.291867 -0.379100 10 6 0 1.448165 -0.395264 0.734231 11 8 0 -1.494535 -0.347174 -1.404508 12 8 0 -2.409209 0.165130 0.601878 13 8 0 1.102574 -1.231140 1.539217 14 8 0 1.952005 -0.731910 -0.501947 15 6 0 1.882581 -2.137937 -0.867827 16 1 0 2.529727 -2.184210 -1.749735 17 1 0 2.250861 -2.765315 -0.049649 18 1 0 0.842418 -2.379674 -1.112480 19 6 0 -3.479106 -0.788713 0.364093 20 1 0 -3.518499 -1.352889 1.302864 21 1 0 -4.386081 -0.201620 0.197903 22 1 0 -3.272818 -1.441298 -0.492754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703585 0.7167605 0.6025261 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 427.2372145292 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998922 0.025696 -0.002243 -0.038586 Ang= 5.32 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) = -0.149720407279 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 0.005667795 0.001866535 -0.010310711 2 1 -0.001171949 -0.000449873 0.000259333 3 6 -0.003761080 -0.002853901 0.013588728 4 1 0.000320264 -0.000195844 0.000349155 5 6 0.001935269 0.006684821 -0.011475489 6 1 0.000174907 0.000025767 -0.000480544 7 6 -0.002407314 -0.005161959 0.006678347 8 1 0.000073222 0.000736624 0.000155337 9 6 0.000847558 0.000885322 0.002397154 10 6 -0.001626925 -0.001539442 -0.000846289 11 8 0.000762482 0.000715350 -0.000522581 12 8 -0.000242861 -0.000718063 -0.002475580 13 8 -0.000045674 0.000364318 -0.000331763 14 8 -0.000136184 -0.000028785 0.000255564 15 6 0.000185026 0.000003441 0.000083266 16 1 0.000076888 -0.000128137 0.000029980 17 1 0.000028601 0.000027788 -0.000022602 18 1 -0.000013616 -0.000016965 -0.000155478 19 6 -0.000340331 0.000186998 0.002890092 20 1 -0.001173940 -0.001449203 -0.000046610 21 1 -0.000047980 0.000576439 -0.000014216 22 1 0.000895842 0.000468769 -0.000005093 ------------------------------------------------------------------- Cartesian Forces: Max 0.013588728 RMS 0.003122682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010019937 RMS 0.002142067 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 --- -0.14555 -0.00100 0.00063 0.00125 0.00714 Eigenvalues --- 0.01172 0.01549 0.01598 0.01895 0.02830 Eigenvalues --- 0.03320 0.04856 0.05116 0.06010 0.06013 Eigenvalues --- 0.06038 0.06047 0.08121 0.08941 0.08987 Eigenvalues --- 0.09628 0.09788 0.11291 0.11403 0.11834 Eigenvalues --- 0.13015 0.13823 0.14032 0.14323 0.14372 Eigenvalues --- 0.14863 0.14906 0.16306 0.16469 0.17021 Eigenvalues --- 0.18025 0.21557 0.21808 0.23851 0.25869 Eigenvalues --- 0.25895 0.26286 0.26320 0.26727 0.27029 Eigenvalues --- 0.27697 0.27712 0.28278 0.29718 0.36032 Eigenvalues --- 0.36533 0.39487 0.40201 0.49717 0.50311 Eigenvalues --- 0.51060 0.53359 0.82405 0.91399 0.91894 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37909 -0.36047 0.32405 -0.31559 0.31233 D1 A6 A7 D13 D18 1 -0.30947 -0.17856 -0.17203 -0.15538 0.15331 RFO step: Lambda0=1.334070362D-04 Lambda=-2.06066644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09121873 RMS(Int)= 0.03093669 Iteration 2 RMS(Cart)= 0.05696127 RMS(Int)= 0.00395347 Iteration 3 RMS(Cart)= 0.00416238 RMS(Int)= 0.00009402 Iteration 4 RMS(Cart)= 0.00001640 RMS(Int)= 0.00009339 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06700 0.00029 0.00000 0.00726 0.00726 2.07427 R2 2.71834 -0.00951 0.00000 -0.05040 -0.05040 2.66794 R3 2.80565 -0.00124 0.00000 0.00078 0.00078 2.80643 R4 2.03152 -0.00039 0.00000 0.00793 0.00793 2.03944 R5 2.62319 -0.00400 0.00000 -0.00139 -0.00139 2.62180 R6 2.03643 0.00025 0.00000 -0.00757 -0.00757 2.02886 R7 2.67142 0.00783 0.00000 0.04427 0.04427 2.71569 R8 2.07212 0.00051 0.00000 -0.00155 -0.00155 2.07057 R9 2.80036 0.00095 0.00000 0.00086 0.00086 2.80123 R10 2.28481 -0.00009 0.00000 -0.00047 -0.00047 2.28435 R11 2.60426 0.00092 0.00000 -0.00272 -0.00272 2.60154 R12 2.28815 -0.00046 0.00000 -0.00048 -0.00048 2.28767 R13 2.60160 -0.00005 0.00000 -0.00157 -0.00157 2.60003 R14 2.74566 0.00060 0.00000 -0.00018 -0.00018 2.74548 R15 2.74863 0.00015 0.00000 0.00143 0.00143 2.75005 R16 2.06897 0.00004 0.00000 -0.00031 -0.00031 2.06866 R17 2.06893 -0.00002 0.00000 -0.00044 -0.00044 2.06849 R18 2.07029 0.00004 0.00000 0.00087 0.00087 2.07116 R19 2.07107 0.00035 0.00000 -0.00187 -0.00187 2.06920 R20 2.06569 0.00024 0.00000 0.00188 0.00188 2.06757 R21 2.07234 -0.00006 0.00000 0.00307 0.00307 2.07541 A1 2.12571 0.00024 0.00000 0.01618 0.01620 2.14191 A2 2.00734 -0.00158 0.00000 -0.03342 -0.03354 1.97380 A3 2.07870 0.00166 0.00000 0.02343 0.02337 2.10207 A4 2.21561 0.00000 0.00000 -0.01790 -0.01804 2.19757 A5 1.77177 0.00010 0.00000 0.05453 0.05441 1.82619 A6 2.29197 -0.00028 0.00000 -0.03898 -0.03908 2.25289 A7 2.25200 0.00480 0.00000 0.02799 0.02800 2.28000 A8 1.83637 -0.01002 0.00000 -0.05022 -0.05022 1.78615 A9 2.18791 0.00520 0.00000 0.02263 0.02263 2.21055 A10 2.09695 -0.00013 0.00000 -0.01571 -0.01580 2.08115 A11 2.18069 -0.00081 0.00000 0.00422 0.00417 2.18486 A12 1.94871 0.00119 0.00000 0.01733 0.01730 1.96601 A13 2.27549 -0.00164 0.00000 -0.01198 -0.01199 2.26350 A14 1.87919 0.00065 0.00000 0.00221 0.00220 1.88139 A15 2.12848 0.00099 0.00000 0.00973 0.00972 2.13820 A16 2.22460 -0.00034 0.00000 -0.00556 -0.00559 2.21901 A17 1.92481 0.00033 0.00000 0.00240 0.00237 1.92717 A18 2.13247 0.00000 0.00000 0.00243 0.00240 2.13487 A19 2.04498 0.00292 0.00000 0.02285 0.02285 2.06783 A20 2.03173 0.00027 0.00000 -0.00322 -0.00322 2.02850 A21 1.78776 0.00018 0.00000 -0.00106 -0.00106 1.78670 A22 1.92826 -0.00005 0.00000 -0.00346 -0.00346 1.92480 A23 1.89103 0.00001 0.00000 0.00322 0.00322 1.89425 A24 1.95942 -0.00011 0.00000 0.00081 0.00081 1.96023 A25 1.95195 -0.00010 0.00000 0.00161 0.00161 1.95356 A26 1.93887 0.00007 0.00000 -0.00110 -0.00109 1.93778 A27 1.79695 0.00334 0.00000 0.04275 0.04278 1.83973 A28 1.85799 -0.00093 0.00000 -0.03434 -0.03431 1.82368 A29 1.96061 -0.00194 0.00000 -0.00201 -0.00212 1.95849 A30 1.95722 -0.00046 0.00000 -0.00736 -0.00711 1.95011 A31 1.94949 -0.00052 0.00000 -0.00857 -0.00870 1.94078 A32 1.93574 0.00059 0.00000 0.00989 0.00977 1.94551 D1 -2.18298 -0.00020 0.00000 -0.02102 -0.02129 -2.20426 D2 1.04431 0.00173 0.00000 0.00674 0.00670 1.05101 D3 0.54175 0.00035 0.00000 -0.01154 -0.01150 0.53025 D4 -2.51415 0.00228 0.00000 0.01623 0.01649 -2.49766 D5 3.07029 0.00041 0.00000 0.22107 0.22090 -2.99200 D6 -0.07853 0.00041 0.00000 0.21436 0.21422 0.13568 D7 0.31823 -0.00047 0.00000 0.20175 0.20189 0.52012 D8 -2.83059 -0.00047 0.00000 0.19504 0.19521 -2.63538 D9 -2.64931 -0.00171 0.00000 -0.01829 -0.01818 -2.66749 D10 0.36980 -0.00175 0.00000 -0.01423 -0.01412 0.35569 D11 0.58349 0.00032 0.00000 0.00936 0.00925 0.59274 D12 -2.68058 0.00028 0.00000 0.01342 0.01331 -2.66727 D13 -2.36744 -0.00023 0.00000 0.00084 0.00076 -2.36668 D14 1.16033 -0.00131 0.00000 -0.02163 -0.02155 1.13878 D15 0.65752 -0.00024 0.00000 0.00548 0.00541 0.66292 D16 -2.09789 -0.00132 0.00000 -0.01698 -0.01691 -2.11480 D17 -2.88278 0.00047 0.00000 0.03660 0.03670 -2.84607 D18 0.31334 0.00083 0.00000 0.05156 0.05163 0.36497 D19 0.61686 -0.00033 0.00000 0.02191 0.02184 0.63869 D20 -2.47021 0.00004 0.00000 0.03687 0.03677 -2.43344 D21 -3.12066 0.00028 0.00000 0.01243 0.01247 -3.10819 D22 0.01444 0.00027 0.00000 0.00630 0.00626 0.02070 D23 -3.05255 -0.00036 0.00000 -0.00142 -0.00145 -3.05400 D24 0.14018 -0.00001 0.00000 0.01290 0.01293 0.15310 D25 2.30317 0.00008 0.00000 -0.35412 -0.35380 1.94937 D26 -1.91857 0.00070 0.00000 -0.35719 -0.35751 -2.27607 D27 0.20338 -0.00035 0.00000 -0.36896 -0.36897 -0.16559 D28 -2.92492 0.00013 0.00000 -0.05784 -0.05784 -2.98276 D29 -0.83453 0.00008 0.00000 -0.05910 -0.05910 -0.89363 D30 1.29315 0.00015 0.00000 -0.06053 -0.06053 1.23262 Item Value Threshold Converged? Maximum Force 0.010020 0.000450 NO RMS Force 0.002142 0.000300 NO Maximum Displacement 0.372528 0.001800 NO RMS Displacement 0.112245 0.001200 NO Predicted change in Energy=-1.561699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727861 1.125312 -0.340065 2 1 0 -1.086838 1.735014 0.499128 3 6 0 0.011405 1.665653 -1.414650 4 1 0 -0.229152 1.565853 -2.461981 5 6 0 1.150809 2.194301 -0.825448 6 1 0 1.787897 3.001128 -1.135004 7 6 0 1.201659 1.493486 0.428135 8 1 0 1.420170 2.052030 1.345106 9 6 0 -1.491453 -0.136848 -0.511523 10 6 0 1.416945 0.035080 0.583221 11 8 0 -1.271465 -1.080009 -1.234922 12 8 0 -2.567115 -0.097750 0.346768 13 8 0 1.190966 -0.636828 1.564538 14 8 0 2.012373 -0.484682 -0.542987 15 6 0 2.179742 -1.929977 -0.573106 16 1 0 2.808025 -2.074922 -1.457748 17 1 0 2.667631 -2.274655 0.344121 18 1 0 1.193186 -2.392522 -0.691448 19 6 0 -3.453930 -1.247361 0.398873 20 1 0 -3.297503 -1.690886 1.387701 21 1 0 -4.457679 -0.823541 0.299140 22 1 0 -3.242251 -1.971544 -0.399200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097655 0.000000 3 C 1.411813 2.207600 0.000000 4 H 2.223806 3.087460 1.079226 0.000000 5 C 2.215341 2.640551 1.387397 2.231027 0.000000 6 H 3.237229 3.540838 2.240004 2.808802 1.073628 7 C 2.109202 2.302302 2.200501 3.225714 1.437079 8 H 2.883166 2.664821 3.122526 4.177385 2.191826 9 C 1.485099 2.165409 2.514604 2.880431 3.537563 10 C 2.577064 3.027503 2.936972 3.784991 2.591797 11 O 2.441253 3.311400 3.035905 3.097204 4.093432 12 O 2.313110 2.360817 3.586217 4.015311 4.522228 13 O 3.227158 3.456750 3.945675 4.804310 3.705258 14 O 3.184673 3.951982 3.063921 3.593281 2.828255 15 C 4.224128 5.025176 4.282341 4.646660 4.258174 16 H 4.898286 5.789208 4.670637 4.846459 4.623033 17 H 4.853582 5.495226 5.067035 5.569116 4.862120 18 H 4.023562 4.863387 4.288172 4.563613 4.588976 19 C 3.688775 3.808902 4.876788 5.147606 5.877722 20 H 4.185596 4.172936 5.483466 5.902642 6.307154 21 H 4.256542 4.236598 5.394986 5.586898 6.467395 22 H 3.989508 4.380795 4.984638 5.083996 6.069178 6 7 8 9 10 6 H 0.000000 7 C 2.249459 0.000000 8 H 2.680851 1.095698 0.000000 9 C 4.581458 3.285392 4.088497 0.000000 10 C 3.447803 1.482346 2.156054 3.112363 0.000000 11 O 5.101505 3.937636 4.869406 1.208824 3.431707 12 O 5.546605 4.091737 4.638608 1.376678 3.993281 13 O 4.569309 2.414490 2.707516 3.428612 1.210582 14 O 3.542845 2.348081 3.217221 3.521190 1.375875 15 C 4.978461 3.698544 4.484737 4.086169 2.404246 16 H 5.187592 4.344019 5.178211 4.810092 3.248502 17 H 5.549382 4.044134 4.612845 4.753980 2.637472 18 H 5.444437 4.044082 4.894193 3.511087 2.751018 19 C 6.919479 5.402555 5.961392 2.431743 5.040244 20 H 7.364804 5.594949 6.022265 3.046950 5.084503 21 H 7.462712 6.116646 6.626618 3.150748 5.943832 22 H 7.111348 5.695547 6.400776 2.538507 5.167185 11 12 13 14 15 11 O 0.000000 12 O 2.268323 0.000000 13 O 3.754591 3.987072 0.000000 14 O 3.408340 4.681142 2.267051 0.000000 15 C 3.615422 5.170675 2.686900 1.455265 0.000000 16 H 4.204966 6.004800 3.717150 1.999678 1.094687 17 H 4.408745 5.669346 2.520404 2.102457 1.094597 18 H 2.844743 4.525897 2.858660 2.081577 1.096013 19 C 2.731382 1.452846 4.827689 5.599039 5.757514 20 H 3.369890 2.038404 4.613964 5.777306 5.822555 21 H 3.545572 2.025653 5.791656 6.533419 6.785305 22 H 2.318893 2.126824 5.029031 5.462830 5.424941 16 17 18 19 20 16 H 0.000000 17 H 1.818333 0.000000 18 H 1.815431 1.805625 0.000000 19 C 6.583614 6.207401 4.908755 0.000000 20 H 6.746965 6.083804 4.998144 1.094973 0.000000 21 H 7.579120 7.271711 5.947709 1.094112 1.811977 22 H 6.143049 5.964152 4.464945 1.098257 1.809651 21 22 21 H 0.000000 22 H 1.811864 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 -0.449279 1.259373 0.045535 2 1 0 -0.725068 1.754512 0.985548 3 6 0 0.407014 1.853034 -0.907117 4 1 0 0.187386 1.994968 -1.954184 5 6 0 1.600551 2.053528 -0.228781 6 1 0 2.377092 2.779409 -0.379634 7 6 0 1.488533 1.132499 0.868651 8 1 0 1.769878 1.462218 1.874974 9 6 0 -1.413104 0.205721 -0.362358 10 6 0 1.443792 -0.343875 0.743485 11 8 0 -1.335472 -0.608979 -1.252016 12 8 0 -2.493503 0.271660 0.488308 13 8 0 1.073178 -1.137361 1.579269 14 8 0 1.977303 -0.739858 -0.461336 15 6 0 1.893736 -2.160460 -0.765808 16 1 0 2.516313 -2.245200 -1.662222 17 1 0 2.284450 -2.751042 0.068876 18 1 0 0.846606 -2.412092 -0.969391 19 6 0 -3.566564 -0.693446 0.321369 20 1 0 -3.521565 -1.334764 1.207738 21 1 0 -4.478327 -0.088888 0.304600 22 1 0 -3.456885 -1.281063 -0.599959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3031161 0.7176956 0.5962228 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 427.9396709572 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 0.027777 0.006390 -0.000673 Ang= 3.27 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) = -0.149860569634 A.U. after 16 cycles NFock= 15 Conv=0.69D-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 -0.003566752 -0.000503198 0.008439432 2 1 0.000837052 0.001007876 -0.000094919 3 6 0.003747095 0.003103088 -0.011119402 4 1 -0.000006232 0.000382908 -0.000287310 5 6 -0.002811217 -0.007684284 0.010605807 6 1 0.000038455 -0.000399991 0.000307226 7 6 0.000508435 0.005671513 -0.006792602 8 1 -0.000006411 -0.000606811 0.000013623 9 6 0.000533872 -0.002746269 -0.000416794 10 6 0.002007232 0.001334887 -0.000925403 11 8 -0.001228797 -0.000075867 0.000096436 12 8 -0.000506983 0.000451344 -0.000505357 13 8 -0.000676417 -0.000591805 0.000577187 14 8 -0.000212343 0.000080785 0.000287801 15 6 0.000255762 -0.000041971 0.000181370 16 1 -0.000027056 -0.000084398 0.000030009 17 1 0.000020502 0.000080028 -0.000061605 18 1 -0.000301094 0.000105295 -0.000361774 19 6 0.000700387 -0.000519894 -0.000259187 20 1 0.000089238 -0.000442835 0.000066216 21 1 -0.000085687 0.000226332 -0.000185147 22 1 0.000690958 0.001253268 0.000404395 ------------------------------------------------------------------- Cartesian Forces: Max 0.011119402 RMS 0.002790581 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 0.008995921 RMS 0.001708865 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 --- -0.14544 -0.00178 0.00080 0.00124 0.00713 Eigenvalues --- 0.01173 0.01548 0.01599 0.01896 0.02829 Eigenvalues --- 0.03321 0.04856 0.05124 0.06011 0.06012 Eigenvalues --- 0.06039 0.06047 0.08122 0.08923 0.08990 Eigenvalues --- 0.09700 0.09785 0.11289 0.11401 0.11842 Eigenvalues --- 0.13018 0.13824 0.14030 0.14320 0.14362 Eigenvalues --- 0.14862 0.14896 0.16327 0.16899 0.17129 Eigenvalues --- 0.18026 0.21575 0.21814 0.23849 0.25869 Eigenvalues --- 0.25897 0.26285 0.26320 0.26727 0.27029 Eigenvalues --- 0.27697 0.27713 0.28320 0.29717 0.36031 Eigenvalues --- 0.36532 0.39488 0.40205 0.49825 0.50361 Eigenvalues --- 0.51129 0.53359 0.82404 0.91400 0.91894 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37795 -0.36244 0.32513 -0.31480 0.31158 D1 A6 A7 D13 D18 1 -0.31090 -0.17725 -0.17278 -0.15616 0.15390 RFO step: Lambda0=6.140421684D-06 Lambda=-2.14448709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07688815 RMS(Int)= 0.04144864 Iteration 2 RMS(Cart)= 0.07253840 RMS(Int)= 0.00772806 Iteration 3 RMS(Cart)= 0.01052048 RMS(Int)= 0.00011996 Iteration 4 RMS(Cart)= 0.00016055 RMS(Int)= 0.00004553 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07427 0.00021 0.00000 -0.00238 -0.00238 2.07189 R2 2.66794 0.00759 0.00000 0.03920 0.03920 2.70714 R3 2.80643 0.00157 0.00000 0.00126 0.00126 2.80769 R4 2.03944 0.00024 0.00000 -0.00715 -0.00715 2.03230 R5 2.62180 -0.00016 0.00000 0.00116 0.00116 2.62296 R6 2.02886 -0.00037 0.00000 0.00643 0.00643 2.03530 R7 2.71569 -0.00900 0.00000 -0.04422 -0.04422 2.67147 R8 2.07057 -0.00030 0.00000 0.00072 0.00072 2.07129 R9 2.80123 -0.00074 0.00000 0.00168 0.00168 2.80291 R10 2.28435 -0.00022 0.00000 -0.00049 -0.00049 2.28386 R11 2.60154 -0.00096 0.00000 0.00269 0.00269 2.60423 R12 2.28767 0.00092 0.00000 0.00120 0.00120 2.28887 R13 2.60003 -0.00023 0.00000 -0.00195 -0.00195 2.59807 R14 2.74548 -0.00126 0.00000 0.00080 0.00080 2.74628 R15 2.75005 -0.00006 0.00000 0.00003 0.00003 2.75008 R16 2.06866 -0.00003 0.00000 0.00011 0.00011 2.06876 R17 2.06849 -0.00007 0.00000 -0.00059 -0.00059 2.06790 R18 2.07116 0.00027 0.00000 0.00084 0.00084 2.07201 R19 2.06920 0.00025 0.00000 -0.00020 -0.00020 2.06900 R20 2.06757 0.00018 0.00000 0.00057 0.00057 2.06815 R21 2.07541 -0.00099 0.00000 -0.00180 -0.00180 2.07361 A1 2.14191 -0.00101 0.00000 -0.01439 -0.01438 2.12754 A2 1.97380 0.00150 0.00000 0.02441 0.02440 1.99821 A3 2.10207 -0.00039 0.00000 -0.01036 -0.01036 2.09171 A4 2.19757 0.00290 0.00000 0.01981 0.01980 2.21737 A5 1.82619 -0.00518 0.00000 -0.04429 -0.04430 1.78188 A6 2.25289 0.00232 0.00000 0.02542 0.02541 2.27831 A7 2.28000 -0.00154 0.00000 -0.02751 -0.02752 2.25248 A8 1.78615 0.00358 0.00000 0.04486 0.04485 1.83101 A9 2.21055 -0.00202 0.00000 -0.01837 -0.01838 2.19216 A10 2.08115 0.00137 0.00000 0.01861 0.01859 2.09975 A11 2.18486 -0.00159 0.00000 -0.01084 -0.01085 2.17401 A12 1.96601 0.00006 0.00000 -0.00967 -0.00967 1.95635 A13 2.26350 0.00120 0.00000 0.00993 0.00990 2.27340 A14 1.88139 0.00006 0.00000 -0.00237 -0.00239 1.87900 A15 2.13820 -0.00125 0.00000 -0.00740 -0.00742 2.13078 A16 2.21901 0.00018 0.00000 0.00152 0.00150 2.22050 A17 1.92717 -0.00033 0.00000 -0.00305 -0.00306 1.92411 A18 2.13487 0.00020 0.00000 0.00224 0.00222 2.13709 A19 2.06783 -0.00386 0.00000 -0.01547 -0.01547 2.05236 A20 2.02850 0.00030 0.00000 0.00157 0.00157 2.03008 A21 1.78670 0.00013 0.00000 0.00063 0.00063 1.78733 A22 1.92480 0.00003 0.00000 0.00131 0.00131 1.92610 A23 1.89425 -0.00036 0.00000 -0.00380 -0.00381 1.89045 A24 1.96023 -0.00001 0.00000 -0.00004 -0.00004 1.96019 A25 1.95356 -0.00012 0.00000 -0.00324 -0.00325 1.95031 A26 1.93778 0.00030 0.00000 0.00465 0.00465 1.94243 A27 1.83973 0.00077 0.00000 0.03011 0.03016 1.86989 A28 1.82368 0.00004 0.00000 -0.03055 -0.03056 1.79313 A29 1.95849 -0.00197 0.00000 -0.00604 -0.00611 1.95238 A30 1.95011 0.00040 0.00000 0.00416 0.00431 1.95442 A31 1.94078 0.00022 0.00000 -0.00771 -0.00773 1.93306 A32 1.94551 0.00051 0.00000 0.00980 0.00967 1.95518 D1 -2.20426 -0.00006 0.00000 0.00480 0.00477 -2.19949 D2 1.05101 -0.00051 0.00000 -0.00433 -0.00434 1.04668 D3 0.53025 0.00060 0.00000 0.00924 0.00925 0.53950 D4 -2.49766 0.00014 0.00000 0.00011 0.00014 -2.49752 D5 -2.99200 -0.00028 0.00000 0.07397 0.07392 -2.91808 D6 0.13568 0.00005 0.00000 0.08772 0.08772 0.22341 D7 0.52012 -0.00037 0.00000 0.07760 0.07759 0.59771 D8 -2.63538 -0.00004 0.00000 0.09135 0.09139 -2.54399 D9 -2.66749 0.00056 0.00000 0.01214 0.01214 -2.65536 D10 0.35569 0.00071 0.00000 0.00283 0.00285 0.35854 D11 0.59274 0.00007 0.00000 0.00337 0.00335 0.59608 D12 -2.66727 0.00021 0.00000 -0.00594 -0.00594 -2.67321 D13 -2.36668 0.00014 0.00000 -0.00548 -0.00551 -2.37219 D14 1.13878 0.00064 0.00000 0.00259 0.00264 1.14142 D15 0.66292 0.00030 0.00000 -0.01540 -0.01545 0.64747 D16 -2.11480 0.00080 0.00000 -0.00732 -0.00730 -2.12210 D17 -2.84607 0.00047 0.00000 0.06432 0.06436 -2.78172 D18 0.36497 -0.00017 0.00000 0.05273 0.05276 0.41774 D19 0.63869 0.00067 0.00000 0.06673 0.06669 0.70539 D20 -2.43344 0.00003 0.00000 0.05514 0.05510 -2.37834 D21 -3.10819 0.00008 0.00000 0.01534 0.01540 -3.09279 D22 0.02070 0.00040 0.00000 0.02805 0.02800 0.04870 D23 -3.05400 0.00077 0.00000 0.02779 0.02779 -3.02621 D24 0.15310 0.00017 0.00000 0.01687 0.01687 0.16998 D25 1.94937 -0.00042 0.00000 -0.41511 -0.41496 1.53441 D26 -2.27607 0.00038 0.00000 -0.41093 -0.41118 -2.68726 D27 -0.16559 -0.00005 0.00000 -0.42164 -0.42154 -0.58713 D28 -2.98276 0.00007 0.00000 0.00801 0.00801 -2.97475 D29 -0.89363 0.00015 0.00000 0.00892 0.00892 -0.88471 D30 1.23262 0.00030 0.00000 0.01303 0.01303 1.24564 Item Value Threshold Converged? Maximum Force 0.008996 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.585382 0.001800 NO RMS Displacement 0.136854 0.001200 NO Predicted change in Energy=-1.542302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738603 1.106108 -0.331048 2 1 0 -1.071116 1.746111 0.494734 3 6 0 -0.006368 1.628401 -1.446061 4 1 0 -0.251552 1.524768 -2.488043 5 6 0 1.124617 2.149449 -0.832912 6 1 0 1.753851 2.964158 -1.149631 7 6 0 1.197831 1.490292 0.415545 8 1 0 1.424094 2.055491 1.327000 9 6 0 -1.503755 -0.159185 -0.476207 10 6 0 1.437372 0.036576 0.586753 11 8 0 -1.263975 -1.146104 -1.131287 12 8 0 -2.632988 -0.057063 0.307096 13 8 0 1.177279 -0.639571 1.557433 14 8 0 2.087040 -0.471298 -0.513331 15 6 0 2.256772 -1.916119 -0.552326 16 1 0 2.934600 -2.050476 -1.401419 17 1 0 2.690764 -2.273902 0.386343 18 1 0 1.277564 -2.373181 -0.737975 19 6 0 -3.512788 -1.211850 0.373531 20 1 0 -3.148118 -1.848944 1.185848 21 1 0 -4.482776 -0.763002 0.608911 22 1 0 -3.534187 -1.764327 -0.574303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096396 0.000000 3 C 1.432554 2.216806 0.000000 4 H 2.250582 3.101232 1.075445 0.000000 5 C 2.193631 2.597416 1.388009 2.241322 0.000000 6 H 3.214772 3.488268 2.229459 2.807994 1.077032 7 C 2.110634 2.284696 2.221429 3.245416 1.413681 8 H 2.885777 2.648482 3.149364 4.200477 2.182599 9 C 1.485764 2.181755 2.525519 2.907094 3.516442 10 C 2.592513 3.037020 2.958145 3.810715 2.564663 11 O 2.447214 3.323559 3.062439 3.162174 4.081062 12 O 2.312766 2.392924 3.579592 3.998278 4.504210 13 O 3.206924 3.446170 3.945338 4.805393 3.673575 14 O 3.241250 3.988365 3.108227 3.654146 2.810108 15 C 4.260879 5.057974 4.299324 4.677435 4.229580 16 H 4.960054 5.835686 4.710140 4.910671 4.608537 17 H 4.868232 5.506723 5.085292 5.599037 4.848240 18 H 4.041778 4.899432 4.261751 4.538165 4.526211 19 C 3.683132 3.837445 4.865483 5.129653 5.853149 20 H 4.103543 4.209037 5.374892 5.767972 6.190218 21 H 4.289047 4.236521 5.475395 5.720863 6.481055 22 H 4.014207 4.419585 4.971526 5.025558 6.090071 6 7 8 9 10 6 H 0.000000 7 C 2.220635 0.000000 8 H 2.658594 1.096082 0.000000 9 C 4.562978 3.288550 4.090066 0.000000 10 C 3.418469 1.483234 2.150386 3.133438 0.000000 11 O 5.099202 3.924762 4.849649 1.208566 3.412867 12 O 5.522154 4.132946 4.686470 1.378100 4.081030 13 O 4.543952 2.416742 2.716132 3.399177 1.211215 14 O 3.509737 2.345494 3.195463 3.604525 1.374842 15 C 4.942349 3.696182 4.472013 4.151407 2.404565 16 H 5.157919 4.342207 5.156052 4.912433 3.248123 17 H 5.538438 4.049550 4.607920 4.775983 2.636184 18 H 5.374337 4.032789 4.888633 3.564552 2.754518 19 C 6.891774 5.430770 5.996450 2.422059 5.109610 20 H 7.256012 5.534540 6.014121 2.884726 4.994078 21 H 7.475273 6.114247 6.584122 3.227483 5.973941 22 H 7.117087 5.827893 6.541445 2.590127 5.413658 11 12 13 14 15 11 O 0.000000 12 O 2.264763 0.000000 13 O 3.666812 4.052258 0.000000 14 O 3.473692 4.808675 2.268049 0.000000 15 C 3.650175 5.301363 2.691832 1.455279 0.000000 16 H 4.303358 6.155547 3.719360 2.000215 1.094743 17 H 4.383502 5.767408 2.516571 2.103159 1.094283 18 H 2.849532 4.663581 2.878257 2.079152 1.096459 19 C 2.706651 1.453270 4.870920 5.717781 5.885663 20 H 3.068076 2.061165 4.506631 5.673800 5.677905 21 H 3.679095 2.002788 5.740310 6.671357 6.935392 22 H 2.417911 2.122210 5.292191 5.768348 5.792990 16 17 18 19 20 16 H 0.000000 17 H 1.818095 0.000000 18 H 1.813854 1.808614 0.000000 19 C 6.739626 6.293821 5.052881 0.000000 20 H 6.613171 5.908667 4.854130 1.094866 0.000000 21 H 7.792079 7.334306 6.130930 1.094416 1.814783 22 H 6.527726 6.319219 4.852879 1.097305 1.803979 21 22 21 H 0.000000 22 H 1.817270 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 -0.494263 1.234120 0.047803 2 1 0 -0.754032 1.747292 0.981215 3 6 0 0.339104 1.844262 -0.944890 4 1 0 0.112377 1.978827 -1.987515 5 6 0 1.515408 2.064420 -0.241748 6 1 0 2.265997 2.821507 -0.394831 7 6 0 1.454551 1.176006 0.856209 8 1 0 1.733853 1.516991 1.859761 9 6 0 -1.431390 0.148116 -0.339343 10 6 0 1.474004 -0.302853 0.744051 11 8 0 -1.319047 -0.720378 -1.172248 12 8 0 -2.556290 0.266223 0.447937 13 8 0 1.089308 -1.105139 1.565871 14 8 0 2.074809 -0.682814 -0.432747 15 6 0 2.032757 -2.102578 -0.749507 16 1 0 2.708534 -2.172148 -1.607965 17 1 0 2.381844 -2.693302 0.102924 18 1 0 1.003221 -2.364743 -1.020699 19 6 0 -3.596910 -0.735796 0.289621 20 1 0 -3.353428 -1.563122 0.964143 21 1 0 -4.497472 -0.200575 0.606279 22 1 0 -3.670700 -1.088037 -0.746989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3288590 0.7033040 0.5847549 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 427.2163203079 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.004572 0.002006 -0.013835 Ang= 1.69 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) = -0.150086549968 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 0.002942642 0.002571650 -0.006843472 2 1 -0.000897373 -0.000507622 -0.000670632 3 6 -0.002825535 -0.004177660 0.009020366 4 1 -0.000151219 0.000056892 0.000323875 5 6 0.001174172 0.006860389 -0.008520145 6 1 0.000265738 0.000197771 -0.000363708 7 6 -0.000236686 -0.005008962 0.005794284 8 1 0.000175561 0.000320998 -0.000007457 9 6 -0.000209354 -0.000415491 0.000841588 10 6 -0.000922033 -0.001033928 0.000978073 11 8 0.000166114 0.000667379 -0.000038126 12 8 -0.000141259 -0.000499754 -0.000927928 13 8 0.000348087 0.000130344 -0.000358691 14 8 -0.000338895 0.000228601 -0.000222219 15 6 0.000270701 -0.000018734 -0.000206824 16 1 0.000121330 -0.000037456 0.000138266 17 1 -0.000117640 -0.000019746 0.000035276 18 1 -0.000246176 -0.000051822 0.000061163 19 6 0.000542477 -0.000067131 0.000495519 20 1 -0.000245034 -0.000422471 0.000059585 21 1 -0.000524597 -0.000354628 -0.000042100 22 1 0.000848980 0.001581380 0.000453304 ------------------------------------------------------------------- Cartesian Forces: Max 0.009020366 RMS 0.002340111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007997033 RMS 0.001473898 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 --- -0.14543 -0.00108 0.00094 0.00124 0.00718 Eigenvalues --- 0.01174 0.01546 0.01599 0.01896 0.02830 Eigenvalues --- 0.03322 0.04856 0.05127 0.06010 0.06011 Eigenvalues --- 0.06039 0.06046 0.08122 0.08928 0.08996 Eigenvalues --- 0.09747 0.09794 0.11287 0.11398 0.11843 Eigenvalues --- 0.13016 0.13825 0.14027 0.14317 0.14353 Eigenvalues --- 0.14862 0.14898 0.16339 0.17000 0.17444 Eigenvalues --- 0.18028 0.21574 0.21814 0.23851 0.25869 Eigenvalues --- 0.25902 0.26284 0.26320 0.26727 0.27029 Eigenvalues --- 0.27697 0.27713 0.28357 0.29718 0.36030 Eigenvalues --- 0.36534 0.39504 0.40205 0.49892 0.50363 Eigenvalues --- 0.51275 0.53366 0.82405 0.91401 0.91896 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37901 -0.36119 0.32511 -0.31539 0.31166 D1 A6 A7 D13 D18 1 -0.30983 -0.17759 -0.17240 -0.15559 0.15287 RFO step: Lambda0=5.625403102D-07 Lambda=-1.48593074D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12132125 RMS(Int)= 0.04349359 Iteration 2 RMS(Cart)= 0.07576351 RMS(Int)= 0.00828863 Iteration 3 RMS(Cart)= 0.01126960 RMS(Int)= 0.00013149 Iteration 4 RMS(Cart)= 0.00018423 RMS(Int)= 0.00003283 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07189 -0.00053 0.00000 -0.00091 -0.00091 2.07098 R2 2.70714 -0.00739 0.00000 -0.03489 -0.03489 2.67224 R3 2.80769 -0.00072 0.00000 -0.00091 -0.00091 2.80677 R4 2.03230 -0.00028 0.00000 0.00571 0.00571 2.03800 R5 2.62296 -0.00019 0.00000 -0.00120 -0.00120 2.62175 R6 2.03530 0.00041 0.00000 -0.00459 -0.00459 2.03070 R7 2.67147 0.00800 0.00000 0.03628 0.03628 2.70775 R8 2.07129 0.00020 0.00000 -0.00132 -0.00132 2.06998 R9 2.80291 0.00069 0.00000 -0.00105 -0.00105 2.80186 R10 2.28386 -0.00049 0.00000 0.00016 0.00016 2.28402 R11 2.60423 -0.00035 0.00000 0.00054 0.00054 2.60477 R12 2.28887 -0.00043 0.00000 -0.00101 -0.00101 2.28785 R13 2.59807 -0.00003 0.00000 0.00152 0.00152 2.59960 R14 2.74628 -0.00092 0.00000 -0.00088 -0.00088 2.74540 R15 2.75008 0.00013 0.00000 0.00059 0.00059 2.75067 R16 2.06876 -0.00003 0.00000 -0.00082 -0.00082 2.06794 R17 2.06790 -0.00001 0.00000 0.00141 0.00141 2.06930 R18 2.07201 0.00023 0.00000 0.00075 0.00075 2.07276 R19 2.06900 0.00021 0.00000 0.00002 0.00002 2.06902 R20 2.06815 0.00031 0.00000 0.00060 0.00060 2.06874 R21 2.07361 -0.00120 0.00000 -0.00449 -0.00449 2.06911 A1 2.12754 0.00057 0.00000 0.00766 0.00766 2.13520 A2 1.99821 -0.00052 0.00000 -0.00769 -0.00771 1.99050 A3 2.09171 0.00001 0.00000 0.00280 0.00279 2.09450 A4 2.21737 -0.00148 0.00000 -0.01590 -0.01590 2.20148 A5 1.78188 0.00266 0.00000 0.03644 0.03644 1.81832 A6 2.27831 -0.00124 0.00000 -0.02030 -0.02031 2.25800 A7 2.25248 0.00184 0.00000 0.02068 0.02066 2.27314 A8 1.83101 -0.00383 0.00000 -0.03392 -0.03394 1.79707 A9 2.19216 0.00207 0.00000 0.01485 0.01482 2.20698 A10 2.09975 -0.00066 0.00000 -0.01400 -0.01400 2.08574 A11 2.17401 0.00062 0.00000 0.00782 0.00782 2.18183 A12 1.95635 0.00020 0.00000 0.00674 0.00674 1.96309 A13 2.27340 -0.00094 0.00000 -0.00588 -0.00588 2.26752 A14 1.87900 0.00088 0.00000 0.00855 0.00855 1.88755 A15 2.13078 0.00006 0.00000 -0.00267 -0.00268 2.12810 A16 2.22050 0.00031 0.00000 0.00200 0.00200 2.22251 A17 1.92411 -0.00019 0.00000 -0.00146 -0.00146 1.92265 A18 2.13709 -0.00012 0.00000 -0.00063 -0.00063 2.13646 A19 2.05236 -0.00178 0.00000 -0.01633 -0.01633 2.03603 A20 2.03008 -0.00034 0.00000 0.00043 0.00043 2.03051 A21 1.78733 0.00015 0.00000 0.00464 0.00464 1.79196 A22 1.92610 -0.00005 0.00000 0.00614 0.00613 1.93223 A23 1.89045 -0.00011 0.00000 -0.01028 -0.01028 1.88017 A24 1.96019 -0.00004 0.00000 -0.00202 -0.00203 1.95815 A25 1.95031 0.00014 0.00000 0.00393 0.00394 1.95425 A26 1.94243 -0.00009 0.00000 -0.00213 -0.00213 1.94030 A27 1.86989 0.00109 0.00000 0.02739 0.02743 1.89732 A28 1.79313 0.00115 0.00000 -0.01451 -0.01456 1.77856 A29 1.95238 -0.00266 0.00000 -0.01689 -0.01692 1.93547 A30 1.95442 -0.00010 0.00000 0.00092 0.00095 1.95537 A31 1.93306 0.00038 0.00000 -0.00187 -0.00182 1.93124 A32 1.95518 0.00015 0.00000 0.00490 0.00476 1.95994 D1 -2.19949 0.00046 0.00000 0.00291 0.00290 -2.19659 D2 1.04668 0.00099 0.00000 0.00143 0.00141 1.04809 D3 0.53950 0.00051 0.00000 0.00929 0.00931 0.54881 D4 -2.49752 0.00104 0.00000 0.00781 0.00782 -2.48970 D5 -2.91808 -0.00004 0.00000 -0.04880 -0.04882 -2.96689 D6 0.22341 -0.00014 0.00000 -0.05228 -0.05230 0.17111 D7 0.59771 -0.00032 0.00000 -0.05793 -0.05791 0.53980 D8 -2.54399 -0.00042 0.00000 -0.06141 -0.06140 -2.60539 D9 -2.65536 -0.00066 0.00000 -0.00919 -0.00921 -2.66457 D10 0.35854 0.00012 0.00000 0.00466 0.00467 0.36321 D11 0.59608 -0.00010 0.00000 -0.01133 -0.01134 0.58474 D12 -2.67321 0.00068 0.00000 0.00252 0.00254 -2.67066 D13 -2.37219 -0.00084 0.00000 -0.01630 -0.01630 -2.38849 D14 1.14142 -0.00136 0.00000 -0.01934 -0.01931 1.12211 D15 0.64747 -0.00009 0.00000 -0.00233 -0.00236 0.64512 D16 -2.12210 -0.00062 0.00000 -0.00536 -0.00537 -2.12747 D17 -2.78172 0.00000 0.00000 -0.02226 -0.02225 -2.80397 D18 0.41774 -0.00010 0.00000 -0.02058 -0.02057 0.39717 D19 0.70539 -0.00032 0.00000 -0.02113 -0.02114 0.68424 D20 -2.37834 -0.00042 0.00000 -0.01945 -0.01946 -2.39780 D21 -3.09279 0.00009 0.00000 0.02945 0.02945 -3.06334 D22 0.04870 0.00000 0.00000 0.02631 0.02630 0.07500 D23 -3.02621 0.00015 0.00000 0.01145 0.01145 -3.01477 D24 0.16998 0.00004 0.00000 0.01293 0.01293 0.18290 D25 1.53441 -0.00044 0.00000 -0.41608 -0.41609 1.11832 D26 -2.68726 0.00044 0.00000 -0.41034 -0.41049 -3.09775 D27 -0.58713 -0.00001 0.00000 -0.42158 -0.42141 -1.00854 D28 -2.97475 0.00019 0.00000 0.13010 0.13008 -2.84467 D29 -0.88471 0.00021 0.00000 0.13318 0.13319 -0.75152 D30 1.24564 0.00000 0.00000 0.12773 0.12773 1.37338 Item Value Threshold Converged? Maximum Force 0.007997 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.764965 0.001800 NO RMS Displacement 0.185869 0.001200 NO Predicted change in Energy=-1.134298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730348 1.134476 -0.370020 2 1 0 -1.093483 1.779429 0.438186 3 6 0 0.025723 1.634783 -1.455239 4 1 0 -0.202220 1.507141 -2.501582 5 6 0 1.154330 2.180047 -0.860483 6 1 0 1.795031 2.977981 -1.188461 7 6 0 1.196277 1.522972 0.412170 8 1 0 1.422913 2.104520 1.312338 9 6 0 -1.482403 -0.138341 -0.512895 10 6 0 1.397660 0.067671 0.611885 11 8 0 -1.236137 -1.113723 -1.182837 12 8 0 -2.600239 -0.069062 0.290588 13 8 0 1.128141 -0.582600 1.596898 14 8 0 2.026780 -0.478515 -0.482783 15 6 0 2.145418 -1.929132 -0.502415 16 1 0 2.919327 -2.096496 -1.257773 17 1 0 2.439922 -2.306926 0.482281 18 1 0 1.175889 -2.339355 -0.810354 19 6 0 -3.421602 -1.264821 0.369101 20 1 0 -2.833889 -2.064877 0.830905 21 1 0 -4.241986 -0.933335 1.013713 22 1 0 -3.769545 -1.565504 -0.624575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095915 0.000000 3 C 1.414090 2.204224 0.000000 4 H 2.227410 3.083947 1.078465 0.000000 5 C 2.210381 2.626727 1.387371 2.232989 0.000000 6 H 3.232011 3.525056 2.237364 2.806541 1.074601 7 C 2.115333 2.304224 2.206788 3.232027 1.432882 8 H 2.899629 2.683667 3.135645 4.188545 2.190660 9 C 1.485281 2.175697 2.511260 2.881207 3.528186 10 C 2.575000 3.027553 2.934459 3.784886 2.586349 11 O 2.443540 3.319397 3.036574 3.110787 4.082543 12 O 2.319784 2.389356 3.584226 4.003889 4.525510 13 O 3.204856 3.443459 3.930350 4.788989 3.697516 14 O 3.196280 3.960118 3.068538 3.603723 2.823433 15 C 4.203957 5.012847 4.254700 4.616930 4.242148 16 H 4.954535 5.831099 4.725927 4.927202 4.643476 17 H 4.756077 5.402332 5.011926 5.516472 4.856818 18 H 3.986870 4.865520 4.187187 4.422100 4.519731 19 C 3.680458 3.833063 4.860038 5.127281 5.858168 20 H 4.012850 4.238153 5.204933 5.548916 6.065151 21 H 4.303738 4.195640 5.559164 5.884975 6.505842 22 H 4.073255 4.413542 5.033478 5.068541 6.191069 6 7 8 9 10 6 H 0.000000 7 C 2.244454 0.000000 8 H 2.674958 1.095384 0.000000 9 C 4.572682 3.284970 4.099117 0.000000 10 C 3.445148 1.482680 2.154072 3.098763 0.000000 11 O 5.092156 3.925919 4.863490 1.208652 3.399059 12 O 5.548915 4.118603 4.685529 1.378384 4.013118 13 O 4.569541 2.416952 2.718176 3.385784 1.210680 14 O 3.535400 2.344488 3.202996 3.525761 1.375648 15 C 4.967211 3.695180 4.481707 4.045755 2.405833 16 H 5.197996 4.342598 5.147161 4.874879 3.239554 17 H 5.580098 4.027366 4.602625 4.591053 2.596501 18 H 5.366597 4.051240 4.931011 3.464024 2.804589 19 C 6.902219 5.394298 5.975908 2.409848 5.005973 20 H 7.136887 5.412046 5.977961 2.709955 4.743600 21 H 7.522868 5.997500 6.434969 3.252360 5.741872 22 H 7.205951 5.939100 6.646978 2.698200 5.558426 11 12 13 14 15 11 O 0.000000 12 O 2.263420 0.000000 13 O 3.687659 3.983840 0.000000 14 O 3.397086 4.709040 2.267919 0.000000 15 C 3.544402 5.158486 2.693532 1.455593 0.000000 16 H 4.270754 6.080585 3.694506 2.003775 1.094308 17 H 4.208297 5.517970 2.436480 2.108345 1.095029 18 H 2.731078 4.541524 2.980491 2.072208 1.096858 19 C 2.684698 1.452804 4.761625 5.570354 5.673849 20 H 2.740924 2.080820 4.299020 5.279056 5.156518 21 H 3.727265 1.991284 5.413076 6.460944 6.639969 22 H 2.633233 2.108113 5.467026 5.899070 5.927389 16 17 18 19 20 16 H 0.000000 17 H 1.817113 0.000000 18 H 1.816244 1.808241 0.000000 19 C 6.598923 5.954515 4.866483 0.000000 20 H 6.120709 5.290861 4.341358 1.094879 0.000000 21 H 7.602434 6.842300 5.887061 1.094732 1.815638 22 H 6.739726 6.350772 5.009059 1.094928 1.800902 21 22 21 H 0.000000 22 H 1.818468 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 -0.431529 1.274068 0.045758 2 1 0 -0.688030 1.792661 0.976510 3 6 0 0.430203 1.839474 -0.922428 4 1 0 0.207824 1.977410 -1.968663 5 6 0 1.625728 2.028589 -0.244375 6 1 0 2.411110 2.743520 -0.408125 7 6 0 1.514299 1.124782 0.861911 8 1 0 1.823161 1.453341 1.860168 9 6 0 -1.403082 0.222053 -0.348460 10 6 0 1.437207 -0.351635 0.749707 11 8 0 -1.326045 -0.620793 -1.211313 12 8 0 -2.507680 0.329679 0.468989 13 8 0 1.028013 -1.130897 1.581004 14 8 0 1.980231 -0.765335 -0.444607 15 6 0 1.828015 -2.176128 -0.769018 16 1 0 2.575398 -2.323806 -1.554588 17 1 0 2.023456 -2.798912 0.110204 18 1 0 0.806904 -2.325009 -1.140858 19 6 0 -3.538353 -0.681544 0.308425 20 1 0 -3.120648 -1.655507 0.583522 21 1 0 -4.298259 -0.344553 1.020757 22 1 0 -3.911996 -0.698336 -0.720640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3081126 0.7257584 0.6002759 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 428.6500927778 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.005481 -0.002953 0.019562 Ang= -2.35 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) = -0.150273155360 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 -0.003111895 -0.000988161 0.004198401 2 1 0.000169058 0.000079338 0.000481581 3 6 0.001796612 0.002041264 -0.007930170 4 1 0.000246773 -0.000045960 -0.000288333 5 6 -0.000705498 -0.005191148 0.008831262 6 1 -0.000042827 -0.000227999 0.000416207 7 6 0.002057626 0.004682899 -0.005567520 8 1 -0.000335917 -0.000204846 0.000082250 9 6 -0.000784681 -0.000055104 -0.000276496 10 6 0.000618585 0.000790641 -0.001165179 11 8 0.000152652 -0.000226777 0.000071424 12 8 0.000775146 -0.000501867 -0.001053231 13 8 -0.000228447 -0.000251683 0.000616086 14 8 -0.000188960 -0.000106810 0.000206998 15 6 0.000259058 0.000001961 0.000069823 16 1 -0.000020224 -0.000031174 0.000020421 17 1 0.000050342 0.000029514 -0.000040286 18 1 -0.000248333 0.000097221 -0.000172142 19 6 -0.000055750 0.000003969 0.001103034 20 1 -0.000352679 -0.000609921 0.000188115 21 1 -0.000891253 -0.000667169 0.000072767 22 1 0.000840611 0.001381811 0.000134986 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831262 RMS 0.002035540 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 0.007523147 RMS 0.001337975 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 --- -0.14540 -0.00031 0.00085 0.00128 0.00718 Eigenvalues --- 0.01173 0.01553 0.01598 0.01896 0.02831 Eigenvalues --- 0.03323 0.04856 0.05127 0.06007 0.06011 Eigenvalues --- 0.06039 0.06046 0.08123 0.08932 0.09005 Eigenvalues --- 0.09751 0.09800 0.11283 0.11394 0.11843 Eigenvalues --- 0.13017 0.13825 0.14022 0.14313 0.14348 Eigenvalues --- 0.14862 0.14901 0.16341 0.17009 0.17705 Eigenvalues --- 0.18032 0.21574 0.21815 0.23855 0.25869 Eigenvalues --- 0.25905 0.26282 0.26320 0.26727 0.27030 Eigenvalues --- 0.27696 0.27712 0.28381 0.29722 0.36029 Eigenvalues --- 0.36534 0.39515 0.40205 0.49937 0.50366 Eigenvalues --- 0.51394 0.53369 0.82419 0.91401 0.91897 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.37866 0.36188 -0.32401 0.31493 -0.31227 D1 A6 A7 D13 D18 1 0.31010 0.17799 0.17231 0.15641 -0.15304 RFO step: Lambda0=2.729014299D-05 Lambda=-7.57989532D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13799078 RMS(Int)= 0.04495330 Iteration 2 RMS(Cart)= 0.08510325 RMS(Int)= 0.00879165 Iteration 3 RMS(Cart)= 0.00983265 RMS(Int)= 0.00008449 Iteration 4 RMS(Cart)= 0.00011528 RMS(Int)= 0.00004650 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07098 0.00035 0.00000 -0.00020 -0.00020 2.07078 R2 2.67224 0.00608 0.00000 0.02730 0.02730 2.69954 R3 2.80677 0.00072 0.00000 -0.00086 -0.00086 2.80591 R4 2.03800 0.00023 0.00000 -0.00388 -0.00388 2.03413 R5 2.62175 0.00224 0.00000 0.00207 0.00207 2.62382 R6 2.03070 -0.00032 0.00000 0.00373 0.00373 2.03443 R7 2.70775 -0.00752 0.00000 -0.03248 -0.03248 2.67528 R8 2.06998 -0.00011 0.00000 0.00113 0.00113 2.07111 R9 2.80186 -0.00055 0.00000 0.00023 0.00023 2.80209 R10 2.28402 0.00017 0.00000 0.00049 0.00049 2.28451 R11 2.60477 -0.00002 0.00000 -0.00080 -0.00080 2.60397 R12 2.28785 0.00069 0.00000 0.00084 0.00084 2.28870 R13 2.59960 -0.00013 0.00000 0.00012 0.00012 2.59972 R14 2.74540 0.00025 0.00000 -0.00014 -0.00014 2.74526 R15 2.75067 -0.00009 0.00000 -0.00094 -0.00094 2.74973 R16 2.06794 -0.00002 0.00000 0.00003 0.00003 2.06797 R17 2.06930 -0.00003 0.00000 0.00059 0.00059 2.06990 R18 2.07276 0.00023 0.00000 0.00043 0.00043 2.07319 R19 2.06902 0.00034 0.00000 0.00024 0.00024 2.06926 R20 2.06874 0.00051 0.00000 0.00128 0.00128 2.07002 R21 2.06911 -0.00077 0.00000 -0.00249 -0.00249 2.06663 A1 2.13520 -0.00009 0.00000 -0.00559 -0.00559 2.12961 A2 1.99050 -0.00027 0.00000 0.00187 0.00187 1.99237 A3 2.09450 0.00048 0.00000 0.00407 0.00407 2.09857 A4 2.20148 0.00089 0.00000 0.01131 0.01131 2.21279 A5 1.81832 -0.00121 0.00000 -0.02994 -0.02994 1.78838 A6 2.25800 0.00036 0.00000 0.01849 0.01849 2.27649 A7 2.27314 -0.00178 0.00000 -0.01393 -0.01393 2.25921 A8 1.79707 0.00422 0.00000 0.02654 0.02654 1.82361 A9 2.20698 -0.00241 0.00000 -0.01311 -0.01311 2.19387 A10 2.08574 0.00069 0.00000 0.01436 0.01436 2.10010 A11 2.18183 -0.00097 0.00000 -0.01117 -0.01116 2.17066 A12 1.96309 0.00025 0.00000 -0.00256 -0.00256 1.96053 A13 2.26752 0.00005 0.00000 -0.00074 -0.00077 2.26675 A14 1.88755 -0.00011 0.00000 0.00033 0.00030 1.88785 A15 2.12810 0.00006 0.00000 0.00038 0.00035 2.12845 A16 2.22251 -0.00016 0.00000 -0.00038 -0.00039 2.22212 A17 1.92265 0.00000 0.00000 0.00152 0.00152 1.92417 A18 2.13646 0.00017 0.00000 -0.00092 -0.00092 2.13554 A19 2.03603 0.00063 0.00000 -0.00053 -0.00053 2.03550 A20 2.03051 0.00028 0.00000 0.00432 0.00432 2.03483 A21 1.79196 0.00007 0.00000 0.00261 0.00261 1.79457 A22 1.93223 0.00005 0.00000 0.00534 0.00534 1.93757 A23 1.88017 -0.00031 0.00000 -0.00814 -0.00814 1.87203 A24 1.95815 -0.00001 0.00000 -0.00216 -0.00217 1.95599 A25 1.95425 0.00001 0.00000 -0.00027 -0.00027 1.95399 A26 1.94030 0.00017 0.00000 0.00244 0.00245 1.94275 A27 1.89732 0.00134 0.00000 0.03331 0.03333 1.93065 A28 1.77856 0.00177 0.00000 -0.00065 -0.00078 1.77779 A29 1.93547 -0.00284 0.00000 -0.03159 -0.03157 1.90390 A30 1.95537 -0.00039 0.00000 -0.00250 -0.00262 1.95275 A31 1.93124 0.00032 0.00000 0.00129 0.00143 1.93267 A32 1.95994 -0.00014 0.00000 0.00043 0.00028 1.96022 D1 -2.19659 -0.00023 0.00000 0.00421 0.00422 -2.19238 D2 1.04809 -0.00052 0.00000 0.00477 0.00477 1.05286 D3 0.54881 0.00007 0.00000 0.00572 0.00572 0.55454 D4 -2.48970 -0.00021 0.00000 0.00629 0.00628 -2.48342 D5 -2.96689 0.00009 0.00000 -0.15030 -0.15030 -3.11719 D6 0.17111 -0.00010 0.00000 -0.16389 -0.16389 0.00722 D7 0.53980 -0.00021 0.00000 -0.15001 -0.15001 0.38979 D8 -2.60539 -0.00040 0.00000 -0.16360 -0.16360 -2.76899 D9 -2.66457 0.00035 0.00000 0.00307 0.00307 -2.66150 D10 0.36321 0.00050 0.00000 -0.00184 -0.00184 0.36137 D11 0.58474 0.00001 0.00000 0.00441 0.00442 0.58916 D12 -2.67066 0.00016 0.00000 -0.00050 -0.00049 -2.67116 D13 -2.38849 0.00008 0.00000 0.01258 0.01258 -2.37591 D14 1.12211 0.00010 0.00000 0.01064 0.01064 1.13275 D15 0.64512 0.00025 0.00000 0.00770 0.00769 0.65281 D16 -2.12747 0.00027 0.00000 0.00575 0.00575 -2.12171 D17 -2.80397 0.00012 0.00000 -0.03482 -0.03482 -2.83879 D18 0.39717 -0.00009 0.00000 -0.03894 -0.03894 0.35823 D19 0.68424 0.00003 0.00000 -0.03996 -0.03996 0.64428 D20 -2.39780 -0.00018 0.00000 -0.04407 -0.04408 -2.44188 D21 -3.06334 -0.00039 0.00000 -0.02549 -0.02548 -3.08882 D22 0.07500 -0.00056 0.00000 -0.03777 -0.03778 0.03723 D23 -3.01477 0.00030 0.00000 -0.00345 -0.00345 -3.01822 D24 0.18290 0.00011 0.00000 -0.00734 -0.00734 0.17556 D25 1.11832 -0.00038 0.00000 -0.39282 -0.39304 0.72528 D26 -3.09775 0.00063 0.00000 -0.38190 -0.38193 2.80351 D27 -1.00854 0.00015 0.00000 -0.39632 -0.39608 -1.40462 D28 -2.84467 -0.00002 0.00000 0.09477 0.09477 -2.74990 D29 -0.75152 0.00003 0.00000 0.09626 0.09627 -0.65525 D30 1.37338 0.00006 0.00000 0.09729 0.09729 1.47067 Item Value Threshold Converged? Maximum Force 0.007523 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.934979 0.001800 NO RMS Displacement 0.213641 0.001200 NO Predicted change in Energy=-5.769727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737008 1.153875 -0.447200 2 1 0 -1.121403 1.824386 0.329627 3 6 0 0.073904 1.627929 -1.523491 4 1 0 -0.106235 1.489533 -2.575661 5 6 0 1.171863 2.159172 -0.860088 6 1 0 1.836785 2.950058 -1.162390 7 6 0 1.152396 1.537046 0.411436 8 1 0 1.329335 2.126157 1.318532 9 6 0 -1.496936 -0.114199 -0.585778 10 6 0 1.348788 0.084526 0.635765 11 8 0 -1.310557 -1.052679 -1.324686 12 8 0 -2.526317 -0.100453 0.330171 13 8 0 1.064423 -0.550353 1.627175 14 8 0 1.987404 -0.481768 -0.443152 15 6 0 2.109149 -1.931760 -0.440420 16 1 0 2.956461 -2.105578 -1.110790 17 1 0 2.300156 -2.307998 0.570390 18 1 0 1.174494 -2.337655 -0.846946 19 6 0 -3.352473 -1.293407 0.399046 20 1 0 -2.734057 -2.194874 0.336135 21 1 0 -3.819998 -1.186915 1.383931 22 1 0 -4.084614 -1.268710 -0.412957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095812 0.000000 3 C 1.428534 2.213911 0.000000 4 H 2.245193 3.095706 1.076414 0.000000 5 C 2.196563 2.605106 1.388466 2.241683 0.000000 6 H 3.219035 3.499162 2.232973 2.811725 1.076572 7 C 2.110432 2.293343 2.217059 3.241784 1.415696 8 H 2.886678 2.659909 3.146654 4.198915 2.184553 9 C 1.484826 2.176489 2.526233 2.909578 3.516526 10 C 2.582027 3.036886 2.944454 3.795313 2.563794 11 O 2.442913 3.324159 3.023561 3.078665 4.085860 12 O 2.319325 2.383020 3.631049 4.102282 4.494348 13 O 3.233044 3.478627 3.956354 4.816161 3.679612 14 O 3.177698 3.947178 3.046217 3.580076 2.795265 15 C 4.197833 5.013788 4.241068 4.601351 4.217862 16 H 4.970523 5.843662 4.734821 4.944773 4.629874 17 H 4.716399 5.370440 4.983178 5.487222 4.824409 18 H 4.000553 4.896739 4.170716 4.390455 4.496848 19 C 3.680486 3.834466 4.895959 5.208811 5.828838 20 H 3.976926 4.330721 5.094770 5.381344 5.970333 21 H 4.282192 4.178745 5.615953 6.052585 6.414874 22 H 4.132379 4.347331 5.188167 5.302141 6.291332 6 7 8 9 10 6 H 0.000000 7 C 2.223043 0.000000 8 H 2.662948 1.095984 0.000000 9 C 4.564630 3.277195 4.078406 0.000000 10 C 3.418008 1.482804 2.152860 3.103192 0.000000 11 O 5.094508 3.973277 4.905163 1.208911 3.494098 12 O 5.529016 4.027523 4.560778 1.377962 3.891535 13 O 4.542146 2.417228 2.707239 3.412909 1.211126 14 O 3.509618 2.345883 3.215254 3.506575 1.375712 15 C 4.942426 3.697790 4.490959 4.040854 2.408679 16 H 5.178396 4.340567 5.143610 4.906523 3.229802 17 H 5.555573 4.015841 4.600428 4.535128 2.575567 18 H 5.338356 4.073981 4.963758 3.485470 2.845307 19 C 6.882840 5.320288 5.870111 2.409031 4.904752 20 H 7.043330 5.388637 6.012284 2.590289 4.685623 21 H 7.456373 5.752427 6.123427 3.229101 5.375189 22 H 7.309078 5.998180 6.620726 2.838810 5.696746 11 12 13 14 15 11 O 0.000000 12 O 2.263484 0.000000 13 O 3.821825 3.844222 0.000000 14 O 3.461154 4.595336 2.267786 0.000000 15 C 3.639931 5.043317 2.697163 1.455097 0.000000 16 H 4.400203 6.013131 3.673552 2.005385 1.094324 17 H 4.266660 5.312796 2.394399 2.111918 1.095343 18 H 2.838111 4.481817 3.054152 2.065960 1.097085 19 C 2.683025 1.452728 4.644287 5.466475 5.562510 20 H 2.467648 2.104707 4.335860 5.082737 4.912119 21 H 3.694850 1.991085 4.931729 6.128734 6.248027 22 H 2.928021 2.084551 5.584868 6.122874 6.229212 16 17 18 19 20 16 H 0.000000 17 H 1.816061 0.000000 18 H 1.816282 1.810204 0.000000 19 C 6.537727 5.745517 4.810029 0.000000 20 H 5.872270 5.040929 4.086176 1.095006 0.000000 21 H 7.279283 6.274947 5.589809 1.095408 1.814697 22 H 7.124889 6.543117 5.384162 1.093612 1.800812 21 22 21 H 0.000000 22 H 1.818108 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 -0.398751 1.309114 0.044355 2 1 0 -0.650329 1.826562 0.976964 3 6 0 0.512631 1.862156 -0.906559 4 1 0 0.327336 2.033063 -1.953040 5 6 0 1.684275 1.972487 -0.169731 6 1 0 2.504078 2.660289 -0.287454 7 6 0 1.512743 1.067966 0.905729 8 1 0 1.790948 1.360534 1.924644 9 6 0 -1.402109 0.300441 -0.380564 10 6 0 1.399853 -0.402605 0.752811 11 8 0 -1.400421 -0.439404 -1.336646 12 8 0 -2.423180 0.293933 0.544720 13 8 0 0.971782 -1.194356 1.563189 14 8 0 1.927297 -0.797561 -0.454829 15 6 0 1.746038 -2.194652 -0.818958 16 1 0 2.551299 -2.364033 -1.540352 17 1 0 1.836152 -2.844129 0.058444 18 1 0 0.755311 -2.284575 -1.281526 19 6 0 -3.479620 -0.682334 0.341608 20 1 0 -3.060244 -1.645930 0.033963 21 1 0 -3.933189 -0.733679 1.337378 22 1 0 -4.175542 -0.304443 -0.412633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841180 0.7357807 0.6131923 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 429.0564861918 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.019159 -0.002049 0.011177 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) = -0.150342963947 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 0.001097660 0.001070464 -0.003053272 2 1 -0.000261089 0.000080926 -0.000099747 3 6 -0.001802840 -0.001927644 0.004896006 4 1 0.000044135 -0.000028301 0.000237578 5 6 0.000849208 0.004870667 -0.007199884 6 1 0.000032655 0.000190461 -0.000378826 7 6 -0.000673616 -0.003681654 0.005235286 8 1 0.000201614 0.000123804 -0.000008986 9 6 0.000805827 0.001078210 -0.000043977 10 6 -0.000374957 -0.000947364 0.000585385 11 8 0.000145243 -0.000318524 -0.000379361 12 8 0.000565238 -0.000481495 -0.001570452 13 8 0.000082419 0.000051427 -0.000112057 14 8 0.000089544 0.000033411 0.000217847 15 6 -0.000042968 0.000011219 -0.000170284 16 1 0.000013587 -0.000113641 -0.000025505 17 1 0.000002360 0.000039996 0.000005764 18 1 0.000102907 -0.000023077 0.000064705 19 6 -0.000662866 0.000423525 0.001576647 20 1 0.000339798 -0.000281255 0.000054060 21 1 -0.001029931 -0.000995853 0.000185970 22 1 0.000476071 0.000824697 -0.000016895 ------------------------------------------------------------------- Cartesian Forces: Max 0.007199884 RMS 0.001621847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007190637 RMS 0.001079143 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 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 --- -0.14541 -0.00015 0.00084 0.00127 0.00720 Eigenvalues --- 0.01173 0.01552 0.01598 0.01897 0.02831 Eigenvalues --- 0.03324 0.04857 0.05127 0.06004 0.06011 Eigenvalues --- 0.06038 0.06045 0.08123 0.08929 0.09006 Eigenvalues --- 0.09752 0.09804 0.11278 0.11390 0.11844 Eigenvalues --- 0.13015 0.13825 0.14016 0.14312 0.14350 Eigenvalues --- 0.14860 0.14887 0.16343 0.17010 0.17847 Eigenvalues --- 0.18034 0.21576 0.21815 0.23856 0.25869 Eigenvalues --- 0.25903 0.26280 0.26320 0.26728 0.27030 Eigenvalues --- 0.27695 0.27712 0.28394 0.29723 0.36029 Eigenvalues --- 0.36533 0.39519 0.40206 0.49975 0.50376 Eigenvalues --- 0.51469 0.53370 0.82419 0.91401 0.91898 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37917 -0.36145 0.32422 -0.31541 0.31219 D1 A6 A7 D13 D18 1 -0.31008 -0.17791 -0.17222 -0.15594 0.15263 RFO step: Lambda0=6.504620465D-07 Lambda=-3.84167722D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09650824 RMS(Int)= 0.04592631 Iteration 2 RMS(Cart)= 0.07667222 RMS(Int)= 0.00966465 Iteration 3 RMS(Cart)= 0.01476376 RMS(Int)= 0.00024181 Iteration 4 RMS(Cart)= 0.00031119 RMS(Int)= 0.00003486 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07078 0.00007 0.00000 0.00037 0.00037 2.07116 R2 2.69954 -0.00382 0.00000 -0.00822 -0.00822 2.69132 R3 2.80591 -0.00052 0.00000 0.00032 0.00032 2.80624 R4 2.03413 -0.00024 0.00000 0.00119 0.00119 2.03532 R5 2.62382 -0.00042 0.00000 -0.00083 -0.00083 2.62299 R6 2.03443 0.00027 0.00000 -0.00128 -0.00128 2.03315 R7 2.67528 0.00719 0.00000 0.01157 0.01157 2.68685 R8 2.07111 0.00009 0.00000 -0.00029 -0.00029 2.07083 R9 2.80209 0.00100 0.00000 -0.00003 -0.00003 2.80206 R10 2.28451 0.00050 0.00000 -0.00016 -0.00016 2.28435 R11 2.60397 0.00038 0.00000 0.00003 0.00003 2.60400 R12 2.28870 -0.00014 0.00000 -0.00031 -0.00031 2.28838 R13 2.59972 0.00003 0.00000 -0.00006 -0.00006 2.59966 R14 2.74526 0.00061 0.00000 0.00018 0.00018 2.74544 R15 2.74973 0.00009 0.00000 0.00015 0.00015 2.74988 R16 2.06797 0.00004 0.00000 0.00021 0.00021 2.06818 R17 2.06990 -0.00001 0.00000 -0.00041 -0.00041 2.06948 R18 2.07319 -0.00010 0.00000 -0.00065 -0.00065 2.07254 R19 2.06926 0.00042 0.00000 0.00012 0.00012 2.06939 R20 2.07002 0.00051 0.00000 -0.00094 -0.00094 2.06908 R21 2.06663 -0.00029 0.00000 0.00235 0.00235 2.06898 A1 2.12961 0.00032 0.00000 0.00229 0.00229 2.13190 A2 1.99237 0.00029 0.00000 -0.00025 -0.00025 1.99212 A3 2.09857 -0.00068 0.00000 -0.00272 -0.00272 2.09585 A4 2.21279 -0.00098 0.00000 -0.00359 -0.00359 2.20920 A5 1.78838 0.00199 0.00000 0.00972 0.00972 1.79810 A6 2.27649 -0.00100 0.00000 -0.00610 -0.00610 2.27039 A7 2.25921 0.00052 0.00000 0.00434 0.00434 2.26356 A8 1.82361 -0.00169 0.00000 -0.00868 -0.00868 1.81492 A9 2.19387 0.00120 0.00000 0.00445 0.00445 2.19832 A10 2.10010 -0.00058 0.00000 -0.00537 -0.00537 2.09474 A11 2.17066 0.00101 0.00000 0.00480 0.00480 2.17546 A12 1.96053 -0.00038 0.00000 0.00010 0.00010 1.96063 A13 2.26675 0.00002 0.00000 0.00119 0.00118 2.26794 A14 1.88785 -0.00030 0.00000 -0.00207 -0.00208 1.88577 A15 2.12845 0.00028 0.00000 0.00098 0.00098 2.12943 A16 2.22212 0.00002 0.00000 -0.00006 -0.00006 2.22207 A17 1.92417 0.00003 0.00000 -0.00029 -0.00029 1.92388 A18 2.13554 -0.00006 0.00000 0.00020 0.00020 2.13573 A19 2.03550 0.00188 0.00000 0.00548 0.00548 2.04097 A20 2.03483 0.00013 0.00000 -0.00171 -0.00171 2.03312 A21 1.79457 0.00018 0.00000 -0.00187 -0.00187 1.79270 A22 1.93757 -0.00012 0.00000 -0.00348 -0.00348 1.93409 A23 1.87203 0.00009 0.00000 0.00590 0.00590 1.87793 A24 1.95599 -0.00004 0.00000 0.00122 0.00121 1.95720 A25 1.95399 -0.00006 0.00000 -0.00060 -0.00060 1.95338 A26 1.94275 -0.00004 0.00000 -0.00106 -0.00106 1.94169 A27 1.93065 -0.00019 0.00000 -0.03220 -0.03216 1.89850 A28 1.77779 0.00243 0.00000 0.01476 0.01469 1.79248 A29 1.90390 -0.00182 0.00000 0.01861 0.01858 1.92247 A30 1.95275 -0.00036 0.00000 0.00085 0.00088 1.95363 A31 1.93267 0.00036 0.00000 0.00176 0.00182 1.93448 A32 1.96022 -0.00036 0.00000 -0.00341 -0.00357 1.95665 D1 -2.19238 0.00028 0.00000 -0.00281 -0.00281 -2.19518 D2 1.05286 0.00024 0.00000 -0.00284 -0.00284 1.05001 D3 0.55454 0.00013 0.00000 -0.00495 -0.00495 0.54959 D4 -2.48342 0.00009 0.00000 -0.00498 -0.00498 -2.48840 D5 -3.11719 -0.00014 0.00000 0.05170 0.05170 -3.06549 D6 0.00722 0.00007 0.00000 0.05853 0.05853 0.06575 D7 0.38979 -0.00003 0.00000 0.05308 0.05307 0.44286 D8 -2.76899 0.00018 0.00000 0.05990 0.05990 -2.70909 D9 -2.66150 0.00008 0.00000 -0.00081 -0.00081 -2.66231 D10 0.36137 0.00040 0.00000 0.00033 0.00033 0.36170 D11 0.58916 0.00002 0.00000 -0.00112 -0.00112 0.58804 D12 -2.67116 0.00035 0.00000 0.00002 0.00002 -2.67114 D13 -2.37591 -0.00018 0.00000 -0.00198 -0.00198 -2.37788 D14 1.13275 -0.00028 0.00000 -0.00029 -0.00029 1.13247 D15 0.65281 0.00008 0.00000 -0.00085 -0.00085 0.65196 D16 -2.12171 -0.00002 0.00000 0.00084 0.00084 -2.12087 D17 -2.83879 -0.00001 0.00000 0.01293 0.01293 -2.82587 D18 0.35823 0.00018 0.00000 0.01597 0.01597 0.37421 D19 0.64428 -0.00004 0.00000 0.01562 0.01562 0.65990 D20 -2.44188 0.00016 0.00000 0.01867 0.01867 -2.42321 D21 -3.08882 -0.00029 0.00000 0.00241 0.00241 -3.08641 D22 0.03723 -0.00011 0.00000 0.00859 0.00859 0.04582 D23 -3.01822 -0.00015 0.00000 -0.00622 -0.00622 -3.02444 D24 0.17556 0.00003 0.00000 -0.00335 -0.00335 0.17221 D25 0.72528 -0.00043 0.00000 0.42385 0.42383 1.14911 D26 2.80351 0.00040 0.00000 0.41843 0.41826 -3.06141 D27 -1.40462 0.00045 0.00000 0.43009 0.43027 -0.97435 D28 -2.74990 -0.00001 0.00000 -0.06192 -0.06192 -2.81182 D29 -0.65525 -0.00001 0.00000 -0.06325 -0.06324 -0.71849 D30 1.47067 -0.00006 0.00000 -0.06285 -0.06285 1.40781 Item Value Threshold Converged? Maximum Force 0.007191 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.870734 0.001800 NO RMS Displacement 0.177344 0.001200 NO Predicted change in Energy=-2.437280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737004 1.145819 -0.403755 2 1 0 -1.105288 1.799888 0.394867 3 6 0 0.045470 1.638886 -1.486768 4 1 0 -0.161032 1.514703 -2.536510 5 6 0 1.160888 2.167215 -0.851685 6 1 0 1.815294 2.963090 -1.161339 7 6 0 1.173646 1.520906 0.414683 8 1 0 1.374665 2.099377 1.323426 9 6 0 -1.499013 -0.120135 -0.551803 10 6 0 1.376245 0.065955 0.616504 11 8 0 -1.301098 -1.064489 -1.280009 12 8 0 -2.553099 -0.090141 0.335232 13 8 0 1.104906 -0.583242 1.602072 14 8 0 2.007323 -0.482502 -0.475939 15 6 0 2.139532 -1.931597 -0.489390 16 1 0 2.937428 -2.093893 -1.220694 17 1 0 2.407381 -2.307170 0.503836 18 1 0 1.183201 -2.348681 -0.827497 19 6 0 -3.391127 -1.275026 0.401924 20 1 0 -2.796558 -2.105483 0.796908 21 1 0 -4.181935 -0.971837 1.095849 22 1 0 -3.784264 -1.515310 -0.591263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096009 0.000000 3 C 1.424184 2.211496 0.000000 4 H 2.239747 3.092883 1.077043 0.000000 5 C 2.201337 2.612350 1.388028 2.238723 0.000000 6 H 3.223451 3.507794 2.234211 2.809766 1.075895 7 C 2.112135 2.296032 2.214096 3.238973 1.421818 8 H 2.889909 2.664973 3.142611 4.195154 2.186644 9 C 1.484997 2.176624 2.520663 2.898612 3.520934 10 C 2.583188 3.035400 2.944288 3.795206 2.572402 11 O 2.443662 3.323884 3.027248 3.087196 4.085186 12 O 2.317736 2.381580 3.614108 4.067483 4.505344 13 O 3.225775 3.467219 3.949835 4.809556 3.686335 14 O 3.191860 3.956760 3.061198 3.596741 2.806891 15 C 4.213346 5.023419 4.257724 4.621718 4.229570 16 H 4.966344 5.840815 4.729467 4.934956 4.631339 17 H 4.757521 5.405426 5.011236 5.517894 4.838522 18 H 4.009773 4.893054 4.198781 4.433218 4.516016 19 C 3.681573 3.831476 4.885514 5.181747 5.843065 20 H 4.031665 4.274804 5.226146 5.582421 6.052701 21 H 4.312867 4.199951 5.599709 5.961927 6.495559 22 H 4.050007 4.374917 5.041601 5.108109 6.171170 6 7 8 9 10 6 H 0.000000 7 C 2.230572 0.000000 8 H 2.667248 1.095833 0.000000 9 C 4.567543 3.281801 4.086655 0.000000 10 C 3.427372 1.482788 2.152800 3.109129 0.000000 11 O 5.093857 3.959875 4.893632 1.208825 3.470278 12 O 5.535775 4.060839 4.604112 1.377980 3.942489 13 O 4.551655 2.417034 2.710509 3.410871 1.210960 14 O 3.518345 2.345606 3.209995 3.525827 1.375680 15 C 4.951223 3.697305 4.485541 4.065009 2.407451 16 H 5.180327 4.341907 5.147649 4.901545 3.236901 17 H 5.558688 4.022960 4.599552 4.599718 2.589914 18 H 5.359655 4.064088 4.944528 3.498098 2.820084 19 C 6.892913 5.352995 5.911729 2.413186 4.957027 20 H 7.127015 5.390670 5.946190 2.728416 4.707438 21 H 7.519661 5.946428 6.352948 3.261629 5.674517 22 H 7.192781 5.900119 6.583809 2.677768 5.530818 11 12 13 14 15 11 O 0.000000 12 O 2.264037 0.000000 13 O 3.785082 3.902439 0.000000 14 O 3.454112 4.648590 2.267738 0.000000 15 C 3.635229 5.108008 2.694944 1.455176 0.000000 16 H 4.362143 6.048290 3.688931 2.004080 1.094433 17 H 4.298741 5.435991 2.423734 2.109364 1.095123 18 H 2.832959 4.518061 3.004282 2.070120 1.096743 19 C 2.690994 1.452822 4.704597 5.526482 5.640365 20 H 2.762907 2.081831 4.264614 5.227952 5.103899 21 H 3.735305 2.002257 5.325218 6.404442 6.587493 22 H 2.616051 2.098872 5.439067 5.884086 5.939279 16 17 18 19 20 16 H 0.000000 17 H 1.816711 0.000000 18 H 1.815718 1.809085 0.000000 19 C 6.584378 5.890535 4.856819 0.000000 20 H 6.078606 5.216086 4.305383 1.095072 0.000000 21 H 7.570383 6.749272 5.863415 1.094912 1.814879 22 H 6.775845 6.337409 5.042422 1.094858 1.803021 21 22 21 H 0.000000 22 H 1.816549 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 -0.423450 1.290593 0.046074 2 1 0 -0.679813 1.803728 0.979993 3 6 0 0.465127 1.858250 -0.911264 4 1 0 0.264660 2.018126 -1.957340 5 6 0 1.644834 2.004810 -0.194722 6 1 0 2.446422 2.710034 -0.327629 7 6 0 1.502912 1.097022 0.890333 8 1 0 1.788100 1.404036 1.902885 9 6 0 -1.408997 0.261310 -0.371647 10 6 0 1.419316 -0.376827 0.750899 11 8 0 -1.376912 -0.512431 -1.299845 12 8 0 -2.459548 0.289618 0.519627 13 8 0 1.004965 -1.169123 1.567603 14 8 0 1.960948 -0.772501 -0.450173 15 6 0 1.814695 -2.178295 -0.796426 16 1 0 2.584771 -2.319377 -1.561188 17 1 0 1.981460 -2.814197 0.079424 18 1 0 0.805004 -2.316665 -1.201670 19 6 0 -3.509527 -0.696605 0.330947 20 1 0 -3.094142 -1.693128 0.514193 21 1 0 -4.244860 -0.413847 1.091319 22 1 0 -3.916680 -0.624760 -0.682848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931922 0.7279079 0.6057016 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 428.5638897142 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.008142 0.001782 -0.007783 Ang= 1.31 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) = -0.150549189289 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 0.000040685 0.000653712 -0.001026619 2 1 -0.000127786 0.000037292 -0.000000285 3 6 -0.000559887 -0.000810733 0.001150756 4 1 0.000082043 -0.000013570 0.000077042 5 6 0.000083634 0.001331390 -0.001524533 6 1 0.000016155 0.000038222 -0.000083530 7 6 0.000192322 -0.000842345 0.001199434 8 1 0.000030749 0.000026100 0.000005887 9 6 0.000269893 -0.000376544 0.000194686 10 6 -0.000032273 -0.000303626 -0.000042340 11 8 -0.000140334 0.000085177 -0.000080562 12 8 -0.000372653 0.000427275 -0.000060895 13 8 -0.000058634 -0.000078155 0.000073532 14 8 -0.000041486 0.000070972 0.000141163 15 6 0.000066177 -0.000014346 -0.000025112 16 1 0.000001468 -0.000039985 0.000013662 17 1 0.000000579 0.000017404 -0.000006685 18 1 -0.000060150 0.000005124 -0.000048338 19 6 0.000528377 -0.000433635 -0.000181026 20 1 -0.000301526 -0.000310650 0.000079600 21 1 0.000098167 0.000200265 -0.000005180 22 1 0.000284478 0.000330656 0.000149341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524533 RMS 0.000423281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695511 RMS 0.000300700 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 24 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 --- -0.14541 -0.00108 0.00011 0.00123 0.00725 Eigenvalues --- 0.01173 0.01555 0.01591 0.01897 0.02832 Eigenvalues --- 0.03323 0.04859 0.05128 0.06008 0.06011 Eigenvalues --- 0.06039 0.06046 0.08121 0.08932 0.09008 Eigenvalues --- 0.09758 0.09811 0.11285 0.11395 0.11849 Eigenvalues --- 0.13016 0.13825 0.14026 0.14321 0.14373 Eigenvalues --- 0.14858 0.14877 0.16355 0.17021 0.17997 Eigenvalues --- 0.18094 0.21578 0.21818 0.23864 0.25869 Eigenvalues --- 0.25901 0.26283 0.26320 0.26730 0.27030 Eigenvalues --- 0.27696 0.27712 0.28414 0.29727 0.36030 Eigenvalues --- 0.36534 0.39530 0.40208 0.49999 0.50376 Eigenvalues --- 0.51580 0.53372 0.82418 0.91402 0.91898 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.37873 0.36173 -0.32466 0.31523 -0.31180 D1 A6 A7 D13 D18 1 0.31017 0.17761 0.17247 0.15595 -0.15276 RFO step: Lambda0=2.558290524D-10 Lambda=-1.10553075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11402654 RMS(Int)= 0.03327156 Iteration 2 RMS(Cart)= 0.09361682 RMS(Int)= 0.00388725 Iteration 3 RMS(Cart)= 0.00518677 RMS(Int)= 0.00001336 Iteration 4 RMS(Cart)= 0.00001562 RMS(Int)= 0.00001038 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07116 0.00006 0.00000 0.00048 0.00048 2.07164 R2 2.69132 -0.00107 0.00000 -0.01318 -0.01318 2.67813 R3 2.80624 -0.00013 0.00000 -0.00366 -0.00366 2.80258 R4 2.03532 -0.00009 0.00000 0.00268 0.00268 2.03800 R5 2.62299 0.00010 0.00000 0.00038 0.00038 2.62337 R6 2.03315 0.00006 0.00000 -0.00242 -0.00242 2.03073 R7 2.68685 0.00170 0.00000 0.02095 0.02095 2.70780 R8 2.07083 0.00002 0.00000 -0.00063 -0.00063 2.07020 R9 2.80206 0.00033 0.00000 0.00095 0.00095 2.80302 R10 2.28435 -0.00004 0.00000 0.00081 0.00081 2.28516 R11 2.60400 -0.00019 0.00000 -0.00006 -0.00006 2.60394 R12 2.28838 0.00011 0.00000 -0.00061 -0.00061 2.28777 R13 2.59966 -0.00009 0.00000 0.00171 0.00171 2.60136 R14 2.74544 -0.00018 0.00000 0.00087 0.00087 2.74630 R15 2.74988 0.00003 0.00000 -0.00184 -0.00184 2.74805 R16 2.06818 0.00000 0.00000 0.00072 0.00072 2.06890 R17 2.06948 -0.00001 0.00000 0.00159 0.00159 2.07107 R18 2.07254 0.00007 0.00000 -0.00276 -0.00276 2.06978 R19 2.06939 0.00010 0.00000 -0.00004 -0.00004 2.06935 R20 2.06908 -0.00002 0.00000 -0.00015 -0.00015 2.06893 R21 2.06898 -0.00031 0.00000 -0.00191 -0.00191 2.06708 A1 2.13190 0.00009 0.00000 0.00457 0.00457 2.13646 A2 1.99212 0.00005 0.00000 0.00680 0.00679 1.99891 A3 2.09585 -0.00011 0.00000 -0.00865 -0.00865 2.08719 A4 2.20920 -0.00012 0.00000 -0.00694 -0.00694 2.20226 A5 1.79810 0.00038 0.00000 0.01521 0.01521 1.81331 A6 2.27039 -0.00027 0.00000 -0.00813 -0.00813 2.26226 A7 2.26356 0.00019 0.00000 0.00887 0.00882 2.27238 A8 1.81492 -0.00050 0.00000 -0.01495 -0.01499 1.79993 A9 2.19832 0.00034 0.00000 0.00793 0.00789 2.20621 A10 2.09474 -0.00004 0.00000 -0.00371 -0.00371 2.09103 A11 2.17546 0.00005 0.00000 0.00266 0.00266 2.17812 A12 1.96063 0.00002 0.00000 0.00005 0.00004 1.96068 A13 2.26794 0.00006 0.00000 0.00363 0.00361 2.27155 A14 1.88577 -0.00003 0.00000 -0.00296 -0.00298 1.88279 A15 2.12943 -0.00003 0.00000 -0.00057 -0.00058 2.12885 A16 2.22207 0.00005 0.00000 0.00457 0.00456 2.22662 A17 1.92388 -0.00006 0.00000 -0.00254 -0.00255 1.92133 A18 2.13573 0.00002 0.00000 -0.00247 -0.00248 2.13326 A19 2.04097 -0.00066 0.00000 -0.00487 -0.00487 2.03611 A20 2.03312 0.00007 0.00000 0.00713 0.00713 2.04025 A21 1.79270 0.00007 0.00000 0.00413 0.00413 1.79683 A22 1.93409 -0.00002 0.00000 0.00639 0.00639 1.94048 A23 1.87793 -0.00005 0.00000 -0.00542 -0.00542 1.87251 A24 1.95720 -0.00002 0.00000 -0.00311 -0.00312 1.95408 A25 1.95338 -0.00001 0.00000 -0.00216 -0.00216 1.95123 A26 1.94169 0.00003 0.00000 0.00049 0.00049 1.94218 A27 1.89850 0.00087 0.00000 0.00177 0.00177 1.90027 A28 1.79248 -0.00040 0.00000 0.00048 0.00048 1.79296 A29 1.92247 -0.00063 0.00000 -0.00384 -0.00384 1.91863 A30 1.95363 -0.00005 0.00000 -0.00206 -0.00206 1.95157 A31 1.93448 0.00003 0.00000 0.00378 0.00379 1.93827 A32 1.95665 0.00017 0.00000 -0.00047 -0.00047 1.95618 D1 -2.19518 0.00010 0.00000 -0.00552 -0.00552 -2.20071 D2 1.05001 0.00014 0.00000 -0.00660 -0.00660 1.04341 D3 0.54959 0.00022 0.00000 0.00408 0.00409 0.55367 D4 -2.48840 0.00026 0.00000 0.00301 0.00301 -2.48540 D5 -3.06549 -0.00006 0.00000 -0.34739 -0.34740 2.87030 D6 0.06575 0.00009 0.00000 -0.33645 -0.33645 -0.27070 D7 0.44286 -0.00018 0.00000 -0.35613 -0.35614 0.08672 D8 -2.70909 -0.00003 0.00000 -0.34519 -0.34519 -3.05428 D9 -2.66231 0.00001 0.00000 -0.00737 -0.00737 -2.66969 D10 0.36170 0.00030 0.00000 0.00976 0.00976 0.37146 D11 0.58804 0.00003 0.00000 -0.00868 -0.00869 0.57935 D12 -2.67114 0.00033 0.00000 0.00844 0.00845 -2.66269 D13 -2.37788 -0.00018 0.00000 -0.00366 -0.00365 -2.38153 D14 1.13247 -0.00032 0.00000 -0.00019 -0.00019 1.13228 D15 0.65196 0.00009 0.00000 0.01279 0.01279 0.66475 D16 -2.12087 -0.00005 0.00000 0.01626 0.01625 -2.10462 D17 -2.82587 0.00012 0.00000 -0.04007 -0.04007 -2.86594 D18 0.37421 0.00007 0.00000 -0.03150 -0.03150 0.34271 D19 0.65990 0.00000 0.00000 -0.03608 -0.03608 0.62382 D20 -2.42321 -0.00005 0.00000 -0.02751 -0.02751 -2.45072 D21 -3.08641 -0.00006 0.00000 -0.01541 -0.01539 -3.10180 D22 0.04582 0.00007 0.00000 -0.00548 -0.00549 0.04032 D23 -3.02444 0.00010 0.00000 -0.03964 -0.03962 -3.06406 D24 0.17221 0.00005 0.00000 -0.03185 -0.03187 0.14035 D25 1.14911 0.00010 0.00000 0.05210 0.05210 1.20121 D26 -3.06141 0.00022 0.00000 0.05077 0.05077 -3.01064 D27 -0.97435 -0.00010 0.00000 0.04870 0.04870 -0.92565 D28 -2.81182 0.00002 0.00000 0.14957 0.14956 -2.66227 D29 -0.71849 0.00003 0.00000 0.15134 0.15136 -0.56713 D30 1.40781 0.00002 0.00000 0.15234 0.15234 1.56015 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.657494 0.001800 NO RMS Displacement 0.202575 0.001200 NO Predicted change in Energy=-4.519805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758564 1.222802 -0.488332 2 1 0 -1.143397 1.895251 0.287239 3 6 0 0.093222 1.671450 -1.528357 4 1 0 -0.068267 1.536999 -2.586150 5 6 0 1.200222 2.174898 -0.858824 6 1 0 1.900755 2.935616 -1.150986 7 6 0 1.129719 1.528948 0.418281 8 1 0 1.311401 2.106370 1.331352 9 6 0 -1.546660 -0.020022 -0.672087 10 6 0 1.270880 0.068713 0.637233 11 8 0 -1.542170 -0.819113 -1.579680 12 8 0 -2.366229 -0.167376 0.425789 13 8 0 0.966890 -0.562556 1.624517 14 8 0 1.898361 -0.512538 -0.441375 15 6 0 2.024601 -1.961178 -0.426907 16 1 0 2.921090 -2.135387 -1.030709 17 1 0 2.139462 -2.338469 0.595639 18 1 0 1.127460 -2.370839 -0.903306 19 6 0 -3.192761 -1.362023 0.466871 20 1 0 -2.547216 -2.234684 0.611348 21 1 0 -3.834004 -1.181951 1.335801 22 1 0 -3.769237 -1.448581 -0.458704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096264 0.000000 3 C 1.417207 2.208099 0.000000 4 H 2.230710 3.088788 1.078463 0.000000 5 C 2.209206 2.623778 1.388230 2.235986 0.000000 6 H 3.231844 3.523877 2.237789 2.809425 1.074614 7 C 2.116905 2.306167 2.209985 3.234477 1.432907 8 H 2.894253 2.675962 3.138638 4.192194 2.194067 9 C 1.483062 2.179724 2.506688 2.876386 3.521066 10 C 2.591807 3.047535 2.940310 3.786737 2.584415 11 O 2.444278 3.318461 2.979940 2.955780 4.123645 12 O 2.313612 2.401863 3.639900 4.154191 4.456013 13 O 3.260188 3.504631 3.961652 4.817613 3.703388 14 O 3.173777 3.947229 3.034775 3.559253 2.807842 15 C 4.229363 5.041653 4.259038 4.612990 4.239491 16 H 5.011134 5.873933 4.768280 4.984182 4.644297 17 H 4.717647 5.366251 4.977740 5.478786 4.834058 18 H 4.079650 4.977320 4.219056 4.419607 4.546537 19 C 3.676826 3.852531 4.896997 5.242874 5.793581 20 H 4.045094 4.374028 5.177657 5.531254 5.970688 21 H 4.309134 4.219955 5.636347 6.079076 6.436478 22 H 4.025086 4.316559 5.079108 5.209308 6.163215 6 7 8 9 10 6 H 0.000000 7 C 2.244061 0.000000 8 H 2.682721 1.095501 0.000000 9 C 4.566159 3.278905 4.087031 0.000000 10 C 3.437092 1.483292 2.153019 3.108171 0.000000 11 O 5.112289 4.079735 5.017512 1.209253 3.690012 12 O 5.506535 3.885773 4.417570 1.377948 3.650892 13 O 4.562096 2.419898 2.706990 3.447705 1.210636 14 O 3.520414 2.344671 3.216483 3.487688 1.376583 15 C 4.951588 3.700830 4.488327 4.072114 2.412664 16 H 5.174033 4.328503 5.114972 4.956226 3.219205 17 H 5.560903 4.000994 4.580780 4.535396 2.559431 18 H 5.368220 4.117638 5.007288 3.568014 2.888813 19 C 6.857920 5.200376 5.750178 2.409946 4.690429 20 H 7.044307 5.265174 5.852527 2.748281 4.459166 21 H 7.485047 5.729692 6.106412 3.257858 5.302075 22 H 7.200642 5.799530 6.454057 2.650691 5.376433 11 12 13 14 15 11 O 0.000000 12 O 2.264010 0.000000 13 O 4.077755 3.564099 0.000000 14 O 3.636892 4.365529 2.266727 0.000000 15 C 3.918553 4.819151 2.698747 1.454203 0.000000 16 H 4.685578 5.826681 3.652796 2.006721 1.094815 17 H 4.538157 5.004373 2.363764 2.113658 1.095965 18 H 3.161054 4.339079 3.112163 2.064207 1.095281 19 C 2.684693 1.453280 4.391126 5.240807 5.327166 20 H 2.795454 2.083495 4.021376 4.882332 4.696199 21 H 3.726149 2.002959 4.849288 6.038748 6.167462 22 H 2.571506 2.095768 5.249357 5.744401 5.816556 16 17 18 19 20 16 H 0.000000 17 H 1.815817 0.000000 18 H 1.813499 1.808876 0.000000 19 C 6.341925 5.422419 4.643211 0.000000 20 H 5.710393 4.687853 3.976928 1.095052 0.000000 21 H 7.220852 6.129247 5.571641 1.094832 1.813533 22 H 6.749768 6.067640 5.002586 1.093849 1.804523 21 22 21 H 0.000000 22 H 1.815361 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 -0.344017 1.372107 0.125571 2 1 0 -0.570074 1.837107 1.092250 3 6 0 0.606837 1.914611 -0.774452 4 1 0 0.435104 2.159898 -1.810513 5 6 0 1.790918 1.912378 -0.049793 6 1 0 2.657136 2.542681 -0.134529 7 6 0 1.547911 0.933203 0.967746 8 1 0 1.847120 1.136604 2.001779 9 6 0 -1.402414 0.467313 -0.384934 10 6 0 1.333585 -0.512936 0.716950 11 8 0 -1.573732 0.015007 -1.493249 12 8 0 -2.251145 0.176698 0.660982 13 8 0 0.872031 -1.333713 1.477825 14 8 0 1.821900 -0.854986 -0.523828 15 6 0 1.599155 -2.222861 -0.964293 16 1 0 2.437983 -2.401146 -1.644883 17 1 0 1.604270 -2.917612 -0.116688 18 1 0 0.638080 -2.243340 -1.489228 19 6 0 -3.339027 -0.745363 0.381090 20 1 0 -2.922379 -1.743596 0.210579 21 1 0 -3.932884 -0.703839 1.299930 22 1 0 -3.904473 -0.401512 -0.489854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353846 0.7601014 0.6310692 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 429.5351977646 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998341 -0.050260 -0.009128 0.026567 Ang= -6.60 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) = -0.150206606028 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.000492431 -0.000873296 0.003263744 2 1 0.000476950 -0.000632050 0.000390622 3 6 0.003050340 0.003085645 -0.004970325 4 1 0.000030470 -0.000129324 -0.000277043 5 6 -0.001817762 -0.005536602 0.006462697 6 1 -0.000237859 -0.000028091 0.000505395 7 6 0.000249061 0.003348393 -0.005223604 8 1 -0.000129416 -0.000079492 -0.000205908 9 6 -0.001484924 -0.000289444 0.000687428 10 6 0.000328377 0.001260332 0.000114046 11 8 0.000432618 0.000278905 0.000105914 12 8 -0.000846207 -0.000163741 -0.000385918 13 8 0.000021398 0.000116056 -0.000175158 14 8 -0.000080598 -0.000305955 -0.000361144 15 6 0.000368965 0.000047546 -0.000052873 16 1 0.000032844 -0.000147882 0.000054979 17 1 0.000037563 0.000061300 -0.000014544 18 1 -0.000185382 0.000028081 0.000008155 19 6 0.000487054 -0.000067760 0.000203315 20 1 -0.000200182 0.000069736 -0.000006505 21 1 0.000137636 0.000230187 0.000201190 22 1 -0.000178513 -0.000272544 -0.000324465 ------------------------------------------------------------------- Cartesian Forces: Max 0.006462697 RMS 0.001639924 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 0.007202166 RMS 0.001087900 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 --- -0.14541 0.00006 0.00068 0.00138 0.00727 Eigenvalues --- 0.01173 0.01557 0.01599 0.01897 0.02832 Eigenvalues --- 0.03323 0.04858 0.05127 0.06007 0.06011 Eigenvalues --- 0.06039 0.06046 0.08125 0.08936 0.09018 Eigenvalues --- 0.09760 0.09814 0.11286 0.11395 0.11852 Eigenvalues --- 0.13020 0.13824 0.14025 0.14320 0.14372 Eigenvalues --- 0.14858 0.14877 0.16360 0.17023 0.18017 Eigenvalues --- 0.18210 0.21578 0.21819 0.23866 0.25869 Eigenvalues --- 0.25902 0.26284 0.26320 0.26731 0.27031 Eigenvalues --- 0.27696 0.27712 0.28431 0.29728 0.36029 Eigenvalues --- 0.36533 0.39537 0.40208 0.50033 0.50377 Eigenvalues --- 0.51701 0.53374 0.82423 0.91402 0.91898 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.37871 0.36182 -0.32426 0.31503 -0.31176 D1 A6 A7 D13 D18 1 0.31013 0.17764 0.17290 0.15617 -0.15290 RFO step: Lambda0=1.958051341D-08 Lambda=-6.23621167D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12267921 RMS(Int)= 0.00981912 Iteration 2 RMS(Cart)= 0.01214596 RMS(Int)= 0.00008320 Iteration 3 RMS(Cart)= 0.00015432 RMS(Int)= 0.00000641 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07164 -0.00028 0.00000 -0.00059 -0.00059 2.07105 R2 2.67813 0.00458 0.00000 0.01155 0.01155 2.68968 R3 2.80258 0.00100 0.00000 0.00274 0.00274 2.80532 R4 2.03800 0.00028 0.00000 -0.00207 -0.00207 2.03593 R5 2.62337 -0.00104 0.00000 -0.00031 -0.00031 2.62306 R6 2.03073 -0.00031 0.00000 0.00211 0.00211 2.03284 R7 2.70780 -0.00720 0.00000 -0.01904 -0.01904 2.68877 R8 2.07020 -0.00023 0.00000 0.00075 0.00075 2.07095 R9 2.80302 -0.00106 0.00000 -0.00114 -0.00114 2.80187 R10 2.28516 -0.00026 0.00000 -0.00067 -0.00067 2.28449 R11 2.60394 0.00013 0.00000 -0.00044 -0.00044 2.60351 R12 2.28777 -0.00021 0.00000 0.00032 0.00032 2.28809 R13 2.60136 0.00050 0.00000 -0.00032 -0.00032 2.60104 R14 2.74630 -0.00010 0.00000 -0.00043 -0.00043 2.74587 R15 2.74805 0.00003 0.00000 0.00088 0.00088 2.74892 R16 2.06890 0.00002 0.00000 -0.00052 -0.00052 2.06838 R17 2.07107 -0.00003 0.00000 -0.00059 -0.00059 2.07048 R18 2.06978 0.00014 0.00000 0.00166 0.00166 2.07144 R19 2.06935 -0.00017 0.00000 -0.00096 -0.00096 2.06839 R20 2.06893 0.00012 0.00000 0.00045 0.00045 2.06938 R21 2.06708 0.00039 0.00000 0.00115 0.00115 2.06823 A1 2.13646 -0.00008 0.00000 -0.00173 -0.00173 2.13473 A2 1.99891 -0.00070 0.00000 -0.00670 -0.00670 1.99221 A3 2.08719 0.00078 0.00000 0.00680 0.00680 2.09400 A4 2.20226 0.00106 0.00000 0.00596 0.00596 2.20822 A5 1.81331 -0.00216 0.00000 -0.01413 -0.01413 1.79918 A6 2.26226 0.00112 0.00000 0.00787 0.00787 2.27013 A7 2.27238 -0.00070 0.00000 -0.00749 -0.00752 2.26486 A8 1.79993 0.00198 0.00000 0.01328 0.01325 1.81318 A9 2.20621 -0.00135 0.00000 -0.00714 -0.00717 2.19904 A10 2.09103 0.00012 0.00000 0.00310 0.00310 2.09413 A11 2.17812 -0.00035 0.00000 -0.00202 -0.00202 2.17609 A12 1.96068 0.00010 0.00000 -0.00113 -0.00113 1.95955 A13 2.27155 -0.00080 0.00000 -0.00445 -0.00445 2.26710 A14 1.88279 0.00068 0.00000 0.00368 0.00368 1.88647 A15 2.12885 0.00012 0.00000 0.00077 0.00077 2.12961 A16 2.22662 -0.00015 0.00000 -0.00268 -0.00268 2.22394 A17 1.92133 0.00026 0.00000 0.00208 0.00208 1.92341 A18 2.13326 -0.00010 0.00000 0.00085 0.00085 2.13410 A19 2.03611 0.00076 0.00000 0.00048 0.00048 2.03659 A20 2.04025 -0.00008 0.00000 -0.00315 -0.00315 2.03710 A21 1.79683 0.00029 0.00000 -0.00015 -0.00015 1.79668 A22 1.94048 -0.00013 0.00000 -0.00231 -0.00231 1.93817 A23 1.87251 -0.00015 0.00000 0.00031 0.00031 1.87282 A24 1.95408 -0.00008 0.00000 0.00075 0.00074 1.95483 A25 1.95123 0.00006 0.00000 0.00160 0.00160 1.95283 A26 1.94218 0.00002 0.00000 -0.00027 -0.00027 1.94191 A27 1.90027 0.00016 0.00000 -0.00422 -0.00423 1.89604 A28 1.79296 -0.00054 0.00000 -0.00320 -0.00321 1.78975 A29 1.91863 0.00039 0.00000 0.00732 0.00732 1.92595 A30 1.95157 -0.00001 0.00000 0.00069 0.00068 1.95224 A31 1.93827 -0.00016 0.00000 -0.00222 -0.00222 1.93606 A32 1.95618 0.00016 0.00000 0.00166 0.00166 1.95784 D1 -2.20071 -0.00033 0.00000 -0.00028 -0.00028 -2.20099 D2 1.04341 -0.00054 0.00000 0.00226 0.00226 1.04567 D3 0.55367 -0.00050 0.00000 -0.00666 -0.00666 0.54702 D4 -2.48540 -0.00071 0.00000 -0.00411 -0.00412 -2.48951 D5 2.87030 0.00033 0.00000 0.17559 0.17559 3.04589 D6 -0.27070 0.00038 0.00000 0.17490 0.17491 -0.09579 D7 0.08672 0.00039 0.00000 0.18070 0.18070 0.26742 D8 -3.05428 0.00044 0.00000 0.18002 0.18002 -2.87426 D9 -2.66969 0.00034 0.00000 0.00838 0.00837 -2.66132 D10 0.37146 -0.00042 0.00000 -0.00614 -0.00614 0.36532 D11 0.57935 0.00013 0.00000 0.01128 0.01127 0.59063 D12 -2.66269 -0.00063 0.00000 -0.00324 -0.00324 -2.66592 D13 -2.38153 0.00053 0.00000 0.00438 0.00439 -2.37715 D14 1.13228 0.00093 0.00000 0.00473 0.00473 1.13701 D15 0.66475 -0.00015 0.00000 -0.00949 -0.00950 0.65525 D16 -2.10462 0.00024 0.00000 -0.00915 -0.00915 -2.11378 D17 -2.86594 -0.00024 0.00000 0.01375 0.01375 -2.85219 D18 0.34271 -0.00021 0.00000 0.00949 0.00949 0.35220 D19 0.62382 0.00012 0.00000 0.01326 0.01325 0.63707 D20 -2.45072 0.00014 0.00000 0.00900 0.00900 -2.44172 D21 -3.10180 0.00035 0.00000 0.02222 0.02222 -3.07958 D22 0.04032 0.00039 0.00000 0.02161 0.02160 0.06193 D23 -3.06406 -0.00022 0.00000 0.01199 0.01199 -3.05207 D24 0.14035 -0.00019 0.00000 0.00816 0.00816 0.14850 D25 1.20121 0.00016 0.00000 0.07983 0.07982 1.28103 D26 -3.01064 -0.00007 0.00000 0.07710 0.07710 -2.93354 D27 -0.92565 0.00001 0.00000 0.08068 0.08069 -0.84496 D28 -2.66227 -0.00001 0.00000 -0.04675 -0.04675 -2.70901 D29 -0.56713 0.00000 0.00000 -0.04708 -0.04708 -0.61421 D30 1.56015 -0.00015 0.00000 -0.04862 -0.04862 1.51153 Item Value Threshold Converged? Maximum Force 0.007202 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.476912 0.001800 NO RMS Displacement 0.127482 0.001200 NO Predicted change in Energy=-3.603380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749129 1.183700 -0.444146 2 1 0 -1.121366 1.842083 0.348998 3 6 0 0.067265 1.660558 -1.508073 4 1 0 -0.117349 1.538033 -2.562409 5 6 0 1.178197 2.168088 -0.848553 6 1 0 1.854704 2.951135 -1.142446 7 6 0 1.150917 1.517715 0.416645 8 1 0 1.341481 2.090653 1.331206 9 6 0 -1.531639 -0.066525 -0.612655 10 6 0 1.327857 0.059702 0.619744 11 8 0 -1.431129 -0.937994 -1.444448 12 8 0 -2.476054 -0.118319 0.389093 13 8 0 1.047171 -0.585319 1.605243 14 8 0 1.952860 -0.499843 -0.471490 15 6 0 2.094753 -1.947573 -0.472793 16 1 0 2.958284 -2.108667 -1.125768 17 1 0 2.269675 -2.326743 0.540165 18 1 0 1.175684 -2.364882 -0.900264 19 6 0 -3.299651 -1.313951 0.448358 20 1 0 -2.691109 -2.139211 0.831301 21 1 0 -4.086375 -1.026137 1.153630 22 1 0 -3.699488 -1.550169 -0.542686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095950 0.000000 3 C 1.423318 2.212354 0.000000 4 H 2.238691 3.094639 1.077367 0.000000 5 C 2.201625 2.613120 1.388064 2.238908 0.000000 6 H 3.223569 3.508760 2.234772 2.811075 1.075731 7 C 2.112511 2.296314 2.213423 3.237850 1.422833 8 H 2.888787 2.663106 3.141673 4.194498 2.187237 9 C 1.484513 2.176209 2.518152 2.894195 3.520278 10 C 2.590194 3.041197 2.946088 3.794757 2.573633 11 O 2.442808 3.322835 3.000285 3.017709 4.100173 12 O 2.317717 2.383268 3.637598 4.125331 4.484750 13 O 3.249018 3.488980 3.961933 4.820171 3.690465 14 O 3.183679 3.950783 3.049149 3.579196 2.803594 15 C 4.230054 5.037882 4.266277 4.627022 4.233194 16 H 5.004917 5.867445 4.765627 4.982155 4.640710 17 H 4.733419 5.377250 4.994443 5.500940 4.829427 18 H 4.062682 4.953348 4.219265 4.434795 4.533266 19 C 3.679672 3.836059 4.900148 5.227387 5.818737 20 H 4.054601 4.306671 5.245908 5.627045 6.028786 21 H 4.309696 4.203023 5.617448 6.011413 6.475147 22 H 4.023477 4.353067 5.042735 5.142761 6.140912 6 7 8 9 10 6 H 0.000000 7 C 2.231765 0.000000 8 H 2.668854 1.095899 0.000000 9 C 4.566648 3.281064 4.084952 0.000000 10 C 3.426844 1.482686 2.152004 3.116322 0.000000 11 O 5.100316 4.020091 4.956240 1.208900 3.587240 12 O 5.524729 3.978981 4.510068 1.377716 3.815054 13 O 4.550650 2.417909 2.706019 3.440709 1.210804 14 O 3.516968 2.345728 3.214680 3.514175 1.376413 15 C 4.950090 3.700020 4.486546 4.087618 2.410585 16 H 5.178779 4.335465 5.126895 4.959137 3.225977 17 H 5.555121 4.005838 4.582649 4.570292 2.566803 18 H 5.364677 4.099930 4.985854 3.562972 2.865692 19 C 6.876699 5.275120 5.823302 2.409914 4.830127 20 H 7.104345 5.320358 5.865444 2.779462 4.586073 21 H 7.509133 5.868863 6.261592 3.250737 5.547791 22 H 7.174294 5.818819 6.494492 2.627863 5.405287 11 12 13 14 15 11 O 0.000000 12 O 2.263980 0.000000 13 O 3.945499 3.756358 0.000000 14 O 3.548239 4.527853 2.267245 0.000000 15 C 3.794101 4.998129 2.696553 1.454667 0.000000 16 H 4.554007 5.982334 3.664883 2.006806 1.094538 17 H 4.423037 5.236593 2.379383 2.112198 1.095651 18 H 3.021195 4.477129 3.075862 2.065483 1.096160 19 C 2.686155 1.453052 4.556769 5.394234 5.509046 20 H 2.865223 2.079856 4.121686 5.094236 4.964057 21 H 3.715926 2.000446 5.172191 6.276174 6.457603 22 H 2.516621 2.101237 5.298613 5.749547 5.808273 16 17 18 19 20 16 H 0.000000 17 H 1.815784 0.000000 18 H 1.814982 1.809173 0.000000 19 C 6.501630 5.661410 4.790810 0.000000 20 H 5.978854 4.972857 4.242798 1.094542 0.000000 21 H 7.482964 6.516693 5.805169 1.095071 1.813725 22 H 6.706551 6.116088 4.955696 1.094458 1.803230 21 22 21 H 0.000000 22 H 1.817081 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 -0.394410 1.328770 0.076597 2 1 0 -0.641240 1.815993 1.026753 3 6 0 0.527520 1.891817 -0.850149 4 1 0 0.346349 2.092834 -1.892976 5 6 0 1.703513 1.967920 -0.116685 6 1 0 2.533753 2.644727 -0.215830 7 6 0 1.512965 1.026285 0.932825 8 1 0 1.796185 1.285443 1.959284 9 6 0 -1.413920 0.355638 -0.389656 10 6 0 1.380394 -0.437689 0.739016 11 8 0 -1.475961 -0.266436 -1.424361 12 8 0 -2.371900 0.235859 0.593212 13 8 0 0.949623 -1.248384 1.528482 14 8 0 1.901859 -0.804853 -0.480729 15 6 0 1.741916 -2.197933 -0.867770 16 1 0 2.568670 -2.354347 -1.567790 17 1 0 1.811040 -2.858817 0.003381 18 1 0 0.766784 -2.289694 -1.359973 19 6 0 -3.425671 -0.737586 0.362278 20 1 0 -3.009683 -1.741331 0.494463 21 1 0 -4.152366 -0.491330 1.143593 22 1 0 -3.842317 -0.616283 -0.642475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626713 0.7398000 0.6168490 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 428.7757028905 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 0.027146 0.006443 -0.016506 Ang= 3.72 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) = -0.150543256075 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 -0.000006705 -0.000024990 -0.000221059 2 1 0.000118783 0.000037916 0.000089567 3 6 -0.000163644 -0.000149817 0.000427040 4 1 -0.000007373 -0.000019706 0.000019714 5 6 0.000071414 0.000621769 -0.000946503 6 1 -0.000012962 0.000044072 -0.000037878 7 6 -0.000074186 -0.000464428 0.000705480 8 1 0.000045882 0.000013536 0.000014080 9 6 0.000193187 0.000598155 -0.000049935 10 6 0.000087934 -0.000061178 -0.000141426 11 8 0.000180411 -0.000290450 -0.000138906 12 8 0.000060867 -0.000298893 -0.000224804 13 8 -0.000158168 -0.000089706 0.000034897 14 8 -0.000009023 0.000071215 0.000167917 15 6 -0.000006956 -0.000015612 -0.000052181 16 1 -0.000003923 -0.000015339 -0.000008987 17 1 0.000024228 -0.000007294 0.000001219 18 1 0.000003674 -0.000008949 0.000023559 19 6 -0.000234484 0.000249165 0.000454450 20 1 0.000098638 -0.000042822 0.000067334 21 1 -0.000127693 -0.000127144 0.000010505 22 1 -0.000079901 -0.000019502 -0.000194083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946503 RMS 0.000230804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927892 RMS 0.000181709 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 26 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 --- -0.14540 0.00010 0.00056 0.00133 0.00736 Eigenvalues --- 0.01173 0.01556 0.01598 0.01897 0.02832 Eigenvalues --- 0.03323 0.04859 0.05128 0.06008 0.06011 Eigenvalues --- 0.06039 0.06046 0.08124 0.08933 0.09012 Eigenvalues --- 0.09759 0.09813 0.11288 0.11395 0.11853 Eigenvalues --- 0.13022 0.13825 0.14027 0.14321 0.14380 Eigenvalues --- 0.14858 0.14880 0.16361 0.17023 0.18025 Eigenvalues --- 0.18251 0.21583 0.21823 0.23871 0.25869 Eigenvalues --- 0.25902 0.26284 0.26320 0.26732 0.27031 Eigenvalues --- 0.27696 0.27712 0.28435 0.29733 0.36030 Eigenvalues --- 0.36534 0.39538 0.40211 0.50043 0.50392 Eigenvalues --- 0.51717 0.53374 0.82423 0.91402 0.91902 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37883 -0.36184 0.32444 -0.31514 0.31196 D1 A6 A7 D13 D18 1 -0.31028 -0.17765 -0.17244 -0.15601 0.15280 RFO step: Lambda0=4.849932397D-07 Lambda=-1.39775055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14743419 RMS(Int)= 0.01935363 Iteration 2 RMS(Cart)= 0.02768352 RMS(Int)= 0.00060927 Iteration 3 RMS(Cart)= 0.00093216 RMS(Int)= 0.00000812 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000807 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07105 0.00005 0.00000 0.00071 0.00071 2.07175 R2 2.68968 -0.00030 0.00000 -0.00316 -0.00316 2.68652 R3 2.80532 -0.00010 0.00000 0.00044 0.00044 2.80577 R4 2.03593 -0.00002 0.00000 0.00001 0.00001 2.03593 R5 2.62306 -0.00011 0.00000 -0.00009 -0.00009 2.62297 R6 2.03284 0.00003 0.00000 -0.00085 -0.00085 2.03199 R7 2.68877 0.00093 0.00000 0.00746 0.00746 2.69623 R8 2.07095 0.00003 0.00000 -0.00066 -0.00066 2.07029 R9 2.80187 0.00012 0.00000 0.00114 0.00114 2.80301 R10 2.28449 0.00032 0.00000 0.00010 0.00010 2.28459 R11 2.60351 0.00029 0.00000 0.00097 0.00097 2.60447 R12 2.28809 0.00011 0.00000 0.00052 0.00052 2.28861 R13 2.60104 -0.00011 0.00000 -0.00248 -0.00248 2.59856 R14 2.74587 0.00016 0.00000 -0.00058 -0.00058 2.74529 R15 2.74892 0.00005 0.00000 0.00122 0.00122 2.75015 R16 2.06838 0.00000 0.00000 -0.00017 -0.00017 2.06821 R17 2.07048 0.00001 0.00000 -0.00108 -0.00108 2.06940 R18 2.07144 -0.00001 0.00000 0.00089 0.00089 2.07233 R19 2.06839 0.00011 0.00000 0.00039 0.00039 2.06878 R20 2.06938 0.00007 0.00000 -0.00068 -0.00068 2.06871 R21 2.06823 0.00021 0.00000 0.00287 0.00287 2.07110 A1 2.13473 -0.00007 0.00000 -0.00203 -0.00203 2.13270 A2 1.99221 0.00013 0.00000 0.00216 0.00216 1.99437 A3 2.09400 -0.00005 0.00000 -0.00051 -0.00051 2.09349 A4 2.20822 -0.00001 0.00000 -0.00112 -0.00112 2.20710 A5 1.79918 -0.00001 0.00000 0.00516 0.00516 1.80434 A6 2.27013 0.00002 0.00000 -0.00376 -0.00376 2.26637 A7 2.26486 0.00021 0.00000 0.00223 0.00223 2.26710 A8 1.81318 -0.00051 0.00000 -0.00515 -0.00515 1.80803 A9 2.19904 0.00030 0.00000 0.00318 0.00317 2.20221 A10 2.09413 0.00002 0.00000 -0.00163 -0.00163 2.09249 A11 2.17609 0.00001 0.00000 0.00036 0.00036 2.17646 A12 1.95955 0.00000 0.00000 0.00243 0.00243 1.96198 A13 2.26710 -0.00002 0.00000 0.00250 0.00250 2.26959 A14 1.88647 -0.00009 0.00000 -0.00285 -0.00285 1.88362 A15 2.12961 0.00010 0.00000 0.00035 0.00034 2.12996 A16 2.22394 0.00001 0.00000 -0.00030 -0.00031 2.22363 A17 1.92341 -0.00001 0.00000 -0.00142 -0.00143 1.92198 A18 2.13410 0.00000 0.00000 0.00206 0.00206 2.13616 A19 2.03659 0.00088 0.00000 0.00641 0.00641 2.04300 A20 2.03710 0.00009 0.00000 -0.00343 -0.00343 2.03367 A21 1.79668 0.00002 0.00000 -0.00448 -0.00449 1.79219 A22 1.93817 0.00000 0.00000 -0.00526 -0.00526 1.93291 A23 1.87282 0.00002 0.00000 0.00740 0.00741 1.88022 A24 1.95483 -0.00002 0.00000 0.00242 0.00241 1.95724 A25 1.95283 -0.00001 0.00000 0.00059 0.00060 1.95343 A26 1.94191 -0.00001 0.00000 -0.00081 -0.00080 1.94110 A27 1.89604 -0.00012 0.00000 -0.01360 -0.01359 1.88245 A28 1.78975 0.00029 0.00000 0.00238 0.00236 1.79211 A29 1.92595 -0.00006 0.00000 0.01195 0.01195 1.93789 A30 1.95224 -0.00005 0.00000 0.00083 0.00082 1.95307 A31 1.93606 0.00003 0.00000 -0.00037 -0.00035 1.93571 A32 1.95784 -0.00008 0.00000 -0.00118 -0.00121 1.95663 D1 -2.20099 -0.00001 0.00000 0.00734 0.00734 -2.19364 D2 1.04567 0.00002 0.00000 0.00488 0.00488 1.05055 D3 0.54702 0.00007 0.00000 0.00667 0.00668 0.55369 D4 -2.48951 0.00010 0.00000 0.00421 0.00421 -2.48530 D5 3.04589 0.00016 0.00000 0.17768 0.17768 -3.05961 D6 -0.09579 0.00008 0.00000 0.17272 0.17272 0.07693 D7 0.26742 0.00013 0.00000 0.17915 0.17915 0.44658 D8 -2.87426 0.00005 0.00000 0.17419 0.17419 -2.70007 D9 -2.66132 -0.00001 0.00000 -0.00436 -0.00437 -2.66568 D10 0.36532 0.00003 0.00000 -0.00183 -0.00183 0.36349 D11 0.59063 0.00002 0.00000 -0.00721 -0.00721 0.58342 D12 -2.66592 0.00006 0.00000 -0.00468 -0.00468 -2.67060 D13 -2.37715 -0.00001 0.00000 -0.00486 -0.00487 -2.38201 D14 1.13701 -0.00009 0.00000 -0.00925 -0.00925 1.12776 D15 0.65525 0.00002 0.00000 -0.00251 -0.00251 0.65274 D16 -2.11378 -0.00007 0.00000 -0.00689 -0.00689 -2.12067 D17 -2.85219 0.00015 0.00000 0.05719 0.05719 -2.79500 D18 0.35220 0.00010 0.00000 0.05106 0.05106 0.40326 D19 0.63707 0.00007 0.00000 0.05382 0.05382 0.69089 D20 -2.44172 0.00002 0.00000 0.04769 0.04769 -2.39403 D21 -3.07958 0.00005 0.00000 0.00286 0.00286 -3.07672 D22 0.06193 -0.00002 0.00000 -0.00163 -0.00162 0.06031 D23 -3.05207 0.00000 0.00000 0.02288 0.02288 -3.02919 D24 0.14850 -0.00005 0.00000 0.01721 0.01721 0.16571 D25 1.28103 -0.00002 0.00000 0.20648 0.20646 1.48749 D26 -2.93354 0.00002 0.00000 0.20270 0.20268 -2.73085 D27 -0.84496 0.00006 0.00000 0.20822 0.20827 -0.63669 D28 -2.70901 -0.00003 0.00000 -0.12374 -0.12375 -2.83276 D29 -0.61421 -0.00004 0.00000 -0.12604 -0.12602 -0.74024 D30 1.51153 -0.00004 0.00000 -0.12543 -0.12543 1.38610 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.644750 0.001800 NO RMS Displacement 0.163228 0.001200 NO Predicted change in Energy=-9.136785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740501 1.151051 -0.382727 2 1 0 -1.099800 1.797134 0.426845 3 6 0 0.031520 1.652535 -1.466042 4 1 0 -0.188015 1.539894 -2.514776 5 6 0 1.157929 2.172931 -0.843965 6 1 0 1.812961 2.966798 -1.155319 7 6 0 1.181656 1.507493 0.417913 8 1 0 1.399213 2.074135 1.329950 9 6 0 -1.503468 -0.113052 -0.538935 10 6 0 1.374113 0.047990 0.599435 11 8 0 -1.310634 -1.051839 -1.275859 12 8 0 -2.557026 -0.085091 0.349179 13 8 0 1.083330 -0.617455 1.568630 14 8 0 2.019336 -0.483477 -0.492412 15 6 0 2.151720 -1.932337 -0.527337 16 1 0 2.944184 -2.083504 -1.266913 17 1 0 2.427880 -2.320533 0.458686 18 1 0 1.193737 -2.347200 -0.863127 19 6 0 -3.392033 -1.271686 0.421423 20 1 0 -2.921131 -1.971562 1.119206 21 1 0 -4.335710 -0.878021 0.812443 22 1 0 -3.513701 -1.727871 -0.567647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096324 0.000000 3 C 1.421645 2.209936 0.000000 4 H 2.236532 3.090414 1.077370 0.000000 5 C 2.204771 2.617923 1.388016 2.236942 0.000000 6 H 3.227073 3.515044 2.235480 2.808574 1.075283 7 C 2.112525 2.299786 2.212044 3.236930 1.426782 8 H 2.892010 2.671590 3.141004 4.193641 2.189494 9 C 1.484748 2.178185 2.516548 2.892507 3.521618 10 C 2.579337 3.034723 2.939952 3.790031 2.577890 11 O 2.444475 3.325702 3.025092 3.084197 4.084051 12 O 2.315923 2.381662 3.607623 4.056480 4.508120 13 O 3.203400 3.449634 3.932988 4.790061 3.689503 14 O 3.209425 3.971805 3.076022 3.613362 2.814625 15 C 4.230028 5.039028 4.269393 4.634723 4.235694 16 H 4.982071 5.855081 4.741439 4.949428 4.635389 17 H 4.774779 5.422244 5.023185 5.530577 4.847772 18 H 4.026142 4.909160 4.208579 4.443724 4.520313 19 C 3.680617 3.830408 4.882040 5.176098 5.845404 20 H 4.094101 4.242603 5.341885 5.745091 6.137556 21 H 4.297801 4.216189 5.537861 5.841239 6.498620 22 H 4.001628 4.386524 4.980246 5.052701 6.092350 6 7 8 9 10 6 H 0.000000 7 C 2.236778 0.000000 8 H 2.672937 1.095548 0.000000 9 C 4.567724 3.278965 4.086817 0.000000 10 C 3.433830 1.483287 2.153960 3.098757 0.000000 11 O 5.091249 3.953549 4.889296 1.208951 3.454594 12 O 5.538441 4.064332 4.612591 1.378228 3.941345 13 O 4.560606 2.418517 2.720553 3.374578 1.211079 14 O 3.519437 2.344006 3.201084 3.542531 1.375100 15 C 4.950822 3.696884 4.479687 4.082932 2.407485 16 H 5.176646 4.340553 5.139707 4.918764 3.239080 17 H 5.562284 4.025981 4.596777 4.617761 2.596177 18 H 5.357928 4.062003 4.939636 3.517305 2.812216 19 C 6.895131 5.351868 5.914050 2.414830 4.948675 20 H 7.209195 5.424804 5.922622 2.865879 4.774712 21 H 7.514045 6.023924 6.470887 3.230014 5.788346 22 H 7.124507 5.786647 6.495602 2.578663 5.329774 11 12 13 14 15 11 O 0.000000 12 O 2.264694 0.000000 13 O 3.743110 3.875909 0.000000 14 O 3.467783 4.670126 2.267587 0.000000 15 C 3.650132 5.133507 2.695079 1.455314 0.000000 16 H 4.378115 6.071962 3.694913 2.003816 1.094451 17 H 4.312160 5.464292 2.437266 2.108618 1.095081 18 H 2.849594 4.544783 2.986243 2.071836 1.096630 19 C 2.694684 1.452744 4.666153 5.544302 5.663021 20 H 3.029179 2.069852 4.251035 5.405545 5.333523 21 H 3.679986 2.001766 5.477746 6.499608 6.707707 22 H 2.410827 2.110574 5.189355 5.671743 5.669253 16 17 18 19 20 16 H 0.000000 17 H 1.816713 0.000000 18 H 1.815666 1.808593 0.000000 19 C 6.607357 5.913786 4.882222 0.000000 20 H 6.333089 5.400925 4.582891 1.094749 0.000000 21 H 7.666404 6.924748 5.961611 1.094712 1.814102 22 H 6.505361 6.058629 4.757189 1.095978 1.804439 21 22 21 H 0.000000 22 H 1.817304 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 -0.430249 1.290916 0.047247 2 1 0 -0.691966 1.803406 0.980406 3 6 0 0.457552 1.859994 -0.906185 4 1 0 0.257085 2.018565 -1.952796 5 6 0 1.638538 2.014257 -0.193398 6 1 0 2.438812 2.719533 -0.328974 7 6 0 1.496102 1.100710 0.893271 8 1 0 1.782899 1.407064 1.905259 9 6 0 -1.407112 0.255625 -0.375112 10 6 0 1.410213 -0.373294 0.751579 11 8 0 -1.365297 -0.521890 -1.299928 12 8 0 -2.467303 0.288684 0.504897 13 8 0 0.968856 -1.165066 1.554704 14 8 0 1.983566 -0.768753 -0.434077 15 6 0 1.848041 -2.174780 -0.784304 16 1 0 2.623984 -2.309001 -1.544383 17 1 0 2.014066 -2.810529 0.091745 18 1 0 0.842126 -2.320955 -1.195843 19 6 0 -3.508486 -0.707944 0.322862 20 1 0 -3.198677 -1.616926 0.848452 21 1 0 -4.376378 -0.238052 0.796528 22 1 0 -3.678114 -0.909809 -0.740926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962692 0.7281978 0.6044106 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 428.5571557040 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 0.025686 0.006414 -0.011750 Ang= 3.32 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) = -0.150536429731 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 0.000048582 0.000302599 0.000464050 2 1 -0.000077379 -0.000162574 -0.000033443 3 6 0.000660183 0.000642768 -0.001244401 4 1 0.000074626 -0.000017002 -0.000056834 5 6 -0.000598333 -0.001757546 0.002143493 6 1 -0.000006643 -0.000040652 0.000170130 7 6 0.000158186 0.001070504 -0.001767269 8 1 -0.000157761 -0.000054833 -0.000030815 9 6 -0.000383082 -0.000273231 0.000824974 10 6 -0.000113480 0.000042181 0.000090532 11 8 0.000117293 0.000251603 -0.000167097 12 8 0.000643096 -0.000347277 -0.000558654 13 8 0.000222847 0.000153231 -0.000004267 14 8 0.000097516 -0.000068889 -0.000195659 15 6 0.000077135 -0.000001500 0.000072943 16 1 -0.000007865 0.000001857 0.000011049 17 1 -0.000032666 0.000040616 -0.000014441 18 1 -0.000103986 0.000034741 -0.000044878 19 6 -0.000450308 0.000241669 0.000221303 20 1 0.000188178 0.000083763 -0.000008527 21 1 -0.000426743 -0.000416438 0.000032462 22 1 0.000070604 0.000274410 0.000095349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143493 RMS 0.000521848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230892 RMS 0.000354413 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 26 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 --- -0.14537 -0.00015 0.00078 0.00138 0.00720 Eigenvalues --- 0.01174 0.01549 0.01589 0.01897 0.02832 Eigenvalues --- 0.03325 0.04852 0.05128 0.06009 0.06011 Eigenvalues --- 0.06039 0.06046 0.08114 0.08932 0.09013 Eigenvalues --- 0.09759 0.09816 0.11290 0.11397 0.11855 Eigenvalues --- 0.13016 0.13826 0.14032 0.14322 0.14379 Eigenvalues --- 0.14861 0.14889 0.16344 0.17024 0.18023 Eigenvalues --- 0.18318 0.21585 0.21825 0.23857 0.25869 Eigenvalues --- 0.25905 0.26284 0.26320 0.26732 0.27030 Eigenvalues --- 0.27696 0.27713 0.28440 0.29723 0.36030 Eigenvalues --- 0.36535 0.39542 0.40210 0.50048 0.50393 Eigenvalues --- 0.51747 0.53360 0.82425 0.91402 0.91901 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.37861 0.36186 -0.32464 0.31510 -0.31157 D1 A6 A7 D13 D18 1 0.31024 0.17755 0.17269 0.15600 -0.15266 RFO step: Lambda0=1.476906220D-08 Lambda=-1.50740141D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07726647 RMS(Int)= 0.04726287 Iteration 2 RMS(Cart)= 0.07426196 RMS(Int)= 0.01137580 Iteration 3 RMS(Cart)= 0.01924586 RMS(Int)= 0.00043323 Iteration 4 RMS(Cart)= 0.00050858 RMS(Int)= 0.00003238 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07175 -0.00010 0.00000 -0.00063 -0.00063 2.07112 R2 2.68652 0.00083 0.00000 -0.00145 -0.00145 2.68506 R3 2.80577 0.00024 0.00000 0.00086 0.00086 2.80663 R4 2.03593 0.00004 0.00000 0.00033 0.00033 2.03627 R5 2.62297 -0.00040 0.00000 -0.00062 -0.00062 2.62235 R6 2.03199 -0.00008 0.00000 -0.00002 -0.00002 2.03197 R7 2.69623 -0.00223 0.00000 0.00194 0.00194 2.69817 R8 2.07029 -0.00009 0.00000 0.00018 0.00018 2.07047 R9 2.80301 -0.00019 0.00000 -0.00144 -0.00144 2.80157 R10 2.28459 -0.00007 0.00000 -0.00103 -0.00103 2.28355 R11 2.60447 -0.00016 0.00000 0.00092 0.00092 2.60540 R12 2.28861 -0.00014 0.00000 -0.00042 -0.00042 2.28819 R13 2.59856 0.00015 0.00000 0.00133 0.00133 2.59989 R14 2.74529 0.00022 0.00000 0.00049 0.00049 2.74578 R15 2.75015 -0.00008 0.00000 -0.00025 -0.00025 2.74990 R16 2.06821 -0.00001 0.00000 0.00001 0.00001 2.06822 R17 2.06940 -0.00004 0.00000 0.00003 0.00003 2.06944 R18 2.07233 0.00009 0.00000 0.00008 0.00008 2.07241 R19 2.06878 0.00002 0.00000 0.00005 0.00005 2.06882 R20 2.06871 0.00023 0.00000 0.00066 0.00066 2.06936 R21 2.07110 -0.00021 0.00000 -0.00351 -0.00351 2.06759 A1 2.13270 0.00005 0.00000 0.00107 0.00106 2.13376 A2 1.99437 -0.00028 0.00000 -0.00243 -0.00244 1.99193 A3 2.09349 0.00027 0.00000 -0.00127 -0.00128 2.09221 A4 2.20710 0.00052 0.00000 -0.00152 -0.00152 2.20558 A5 1.80434 -0.00088 0.00000 0.00248 0.00248 1.80682 A6 2.26637 0.00036 0.00000 -0.00087 -0.00087 2.26550 A7 2.26710 -0.00018 0.00000 0.00038 0.00038 2.26748 A8 1.80803 0.00063 0.00000 -0.00101 -0.00101 1.80702 A9 2.20221 -0.00045 0.00000 0.00040 0.00040 2.20261 A10 2.09249 0.00005 0.00000 -0.00225 -0.00225 2.09024 A11 2.17646 -0.00010 0.00000 0.00284 0.00284 2.17930 A12 1.96198 0.00002 0.00000 -0.00064 -0.00064 1.96134 A13 2.26959 -0.00046 0.00000 0.00177 0.00177 2.27136 A14 1.88362 0.00029 0.00000 0.00045 0.00045 1.88407 A15 2.12996 0.00017 0.00000 -0.00223 -0.00223 2.12772 A16 2.22363 -0.00007 0.00000 -0.00232 -0.00232 2.22130 A17 1.92198 0.00004 0.00000 0.00245 0.00245 1.92443 A18 2.13616 0.00003 0.00000 -0.00031 -0.00031 2.13585 A19 2.04300 0.00041 0.00000 -0.00689 -0.00689 2.03611 A20 2.03367 -0.00022 0.00000 -0.00063 -0.00063 2.03304 A21 1.79219 0.00003 0.00000 0.00122 0.00122 1.79342 A22 1.93291 -0.00003 0.00000 -0.00005 -0.00005 1.93286 A23 1.88022 -0.00012 0.00000 -0.00111 -0.00111 1.87911 A24 1.95724 0.00004 0.00000 -0.00029 -0.00029 1.95694 A25 1.95343 0.00003 0.00000 -0.00030 -0.00030 1.95312 A26 1.94110 0.00004 0.00000 0.00052 0.00052 1.94162 A27 1.88245 -0.00037 0.00000 0.02852 0.02854 1.91100 A28 1.79211 0.00101 0.00000 -0.00251 -0.00259 1.78952 A29 1.93789 -0.00044 0.00000 -0.02558 -0.02557 1.91233 A30 1.95307 -0.00007 0.00000 -0.00005 -0.00013 1.95294 A31 1.93571 0.00011 0.00000 -0.00234 -0.00224 1.93347 A32 1.95663 -0.00020 0.00000 0.00245 0.00234 1.95897 D1 -2.19364 -0.00001 0.00000 -0.00018 -0.00018 -2.19382 D2 1.05055 -0.00001 0.00000 -0.00106 -0.00106 1.04948 D3 0.55369 0.00005 0.00000 -0.00865 -0.00866 0.54504 D4 -2.48530 0.00006 0.00000 -0.00954 -0.00954 -2.49484 D5 -3.05961 -0.00007 0.00000 0.03841 0.03842 -3.02119 D6 0.07693 0.00004 0.00000 0.03460 0.03461 0.11153 D7 0.44658 -0.00020 0.00000 0.04551 0.04551 0.49208 D8 -2.70007 -0.00008 0.00000 0.04170 0.04169 -2.65838 D9 -2.66568 0.00010 0.00000 0.00103 0.00103 -2.66465 D10 0.36349 0.00006 0.00000 -0.00110 -0.00110 0.36238 D11 0.58342 0.00009 0.00000 0.00015 0.00015 0.58357 D12 -2.67060 0.00006 0.00000 -0.00198 -0.00198 -2.67258 D13 -2.38201 0.00005 0.00000 0.00505 0.00505 -2.37696 D14 1.12776 0.00013 0.00000 0.00539 0.00539 1.13315 D15 0.65274 0.00004 0.00000 0.00303 0.00303 0.65577 D16 -2.12067 0.00012 0.00000 0.00336 0.00337 -2.11730 D17 -2.79500 -0.00018 0.00000 -0.03818 -0.03818 -2.83318 D18 0.40326 -0.00014 0.00000 -0.03468 -0.03468 0.36858 D19 0.69089 -0.00011 0.00000 -0.03750 -0.03749 0.65340 D20 -2.39403 -0.00007 0.00000 -0.03400 -0.03400 -2.42803 D21 -3.07672 -0.00009 0.00000 -0.02288 -0.02288 -3.09960 D22 0.06031 0.00001 0.00000 -0.02631 -0.02630 0.03400 D23 -3.02919 0.00010 0.00000 0.00071 0.00071 -3.02848 D24 0.16571 0.00014 0.00000 0.00408 0.00409 0.16980 D25 1.48749 -0.00028 0.00000 -0.44610 -0.44624 1.04125 D26 -2.73085 -0.00003 0.00000 -0.43514 -0.43517 3.11717 D27 -0.63669 0.00010 0.00000 -0.44602 -0.44584 -1.08254 D28 -2.83276 0.00001 0.00000 0.00888 0.00888 -2.82388 D29 -0.74024 0.00005 0.00000 0.00921 0.00921 -0.73102 D30 1.38610 0.00001 0.00000 0.00911 0.00911 1.39520 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.803726 0.001800 NO RMS Displacement 0.160529 0.001200 NO Predicted change in Energy=-9.294719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734075 1.132745 -0.384400 2 1 0 -1.099611 1.785201 0.416773 3 6 0 0.031715 1.626646 -1.474590 4 1 0 -0.188726 1.496368 -2.521269 5 6 0 1.153629 2.168819 -0.863819 6 1 0 1.798831 2.965406 -1.188444 7 6 0 1.185828 1.523260 0.409308 8 1 0 1.394424 2.109381 1.311189 9 6 0 -1.492787 -0.135948 -0.527936 10 6 0 1.399353 0.071110 0.618010 11 8 0 -1.276788 -1.098024 -1.226505 12 8 0 -2.575146 -0.082495 0.324416 13 8 0 1.149419 -0.571178 1.613587 14 8 0 2.014614 -0.482767 -0.480857 15 6 0 2.158389 -1.930830 -0.482965 16 1 0 2.934887 -2.095464 -1.236475 17 1 0 2.460000 -2.292120 0.505843 18 1 0 1.196074 -2.360357 -0.786515 19 6 0 -3.423661 -1.260901 0.375413 20 1 0 -2.830832 -2.124415 0.693893 21 1 0 -4.173150 -0.981840 1.123442 22 1 0 -3.866827 -1.436264 -0.609449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095990 0.000000 3 C 1.420875 2.209590 0.000000 4 H 2.235137 3.089535 1.077546 0.000000 5 C 2.206064 2.619956 1.387690 2.236347 0.000000 6 H 3.228117 3.517181 2.235365 2.808003 1.075275 7 C 2.113883 2.300413 2.211728 3.237037 1.427809 8 H 2.891253 2.669322 3.138562 4.191645 2.189104 9 C 1.485203 2.176667 2.515352 2.887630 3.525378 10 C 2.585228 3.037009 2.944334 3.795844 2.580035 11 O 2.445405 3.323363 3.032747 3.096961 4.087876 12 O 2.317061 2.382021 3.599070 4.035559 4.514873 13 O 3.231540 3.470306 3.951776 4.812735 3.693934 14 O 3.189745 3.955732 3.060886 3.596522 2.814048 15 C 4.214445 5.023244 4.261655 4.627020 4.238127 16 H 4.960710 5.836948 4.726437 4.930407 4.636363 17 H 4.767005 5.413253 5.017510 5.525559 4.845881 18 H 4.011101 4.889144 4.210151 4.449873 4.530035 19 C 3.679773 3.831666 4.868271 5.143745 5.852372 20 H 4.020969 4.284743 5.192971 5.516163 6.060879 21 H 4.309558 4.195538 5.588815 5.941470 6.500033 22 H 4.057658 4.369034 5.032744 5.077777 6.185977 6 7 8 9 10 6 H 0.000000 7 C 2.237938 0.000000 8 H 2.672917 1.095646 0.000000 9 C 4.570494 3.287306 4.093882 0.000000 10 C 3.435084 1.482527 2.152921 3.117778 0.000000 11 O 5.096307 3.951138 4.884947 1.208405 3.454105 12 O 5.541671 4.090303 4.640638 1.378718 3.988286 13 O 4.558567 2.416254 2.708666 3.428819 1.210857 14 O 3.526632 2.345938 3.211744 3.524821 1.375804 15 C 4.959849 3.697670 4.486194 4.068748 2.407499 16 H 5.187035 4.343152 5.152120 4.893468 3.238985 17 H 5.563212 4.023674 4.599701 4.619773 2.592762 18 H 5.374812 4.063567 4.941484 3.499262 2.815324 19 C 6.897952 5.385173 5.953858 2.410360 5.009448 20 H 7.133249 5.433238 6.013224 2.690210 4.766608 21 H 7.522640 5.958537 6.370932 3.259897 5.693588 22 H 7.197889 5.943566 6.628817 2.708050 5.613509 11 12 13 14 15 11 O 0.000000 12 O 2.263268 0.000000 13 O 3.772290 3.971543 0.000000 14 O 3.430432 4.677026 2.267834 0.000000 15 C 3.612044 5.145343 2.694848 1.455184 0.000000 16 H 4.328186 6.070328 3.692451 2.004658 1.094454 17 H 4.288412 5.501640 2.430300 2.108483 1.095099 18 H 2.811072 4.543668 2.993965 2.070937 1.096670 19 C 2.683604 1.453004 4.787677 5.559993 5.687258 20 H 2.675155 2.090771 4.370444 5.249133 5.129795 21 H 3.731576 2.000220 5.360842 6.411807 6.600720 22 H 2.683927 2.091228 5.554547 5.959618 6.046803 16 17 18 19 20 16 H 0.000000 17 H 1.816553 0.000000 18 H 1.815517 1.808965 0.000000 19 C 6.612550 5.974771 4.888848 0.000000 20 H 6.080352 5.296828 4.296889 1.094774 0.000000 21 H 7.571892 6.789472 5.863174 1.095060 1.814333 22 H 6.862290 6.481134 5.149589 1.094121 1.801537 21 22 21 H 0.000000 22 H 1.817483 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 -0.438486 1.273789 0.049814 2 1 0 -0.694641 1.788614 0.982837 3 6 0 0.426789 1.847762 -0.920104 4 1 0 0.207567 1.994639 -1.964840 5 6 0 1.616328 2.026861 -0.228291 6 1 0 2.402907 2.743646 -0.382328 7 6 0 1.503909 1.121163 0.869757 8 1 0 1.797874 1.445133 1.874281 9 6 0 -1.413526 0.228994 -0.354572 10 6 0 1.443728 -0.355122 0.747900 11 8 0 -1.363112 -0.577748 -1.252831 12 8 0 -2.484927 0.289850 0.511025 13 8 0 1.060249 -1.144718 1.581959 14 8 0 1.969438 -0.755409 -0.458846 15 6 0 1.845737 -2.168422 -0.783890 16 1 0 2.594147 -2.301667 -1.571265 17 1 0 2.055940 -2.788258 0.094096 18 1 0 0.827437 -2.336717 -1.154602 19 6 0 -3.535665 -0.695020 0.318154 20 1 0 -3.117517 -1.701086 0.425451 21 1 0 -4.236471 -0.455890 1.124903 22 1 0 -3.983313 -0.564242 -0.671599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008686 0.7218243 0.6003643 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 428.2500100268 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003034 -0.005335 -0.003237 Ang= 0.80 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) = -0.150499428369 A.U. after 14 cycles NFock= 13 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 -0.000470800 0.000090633 0.000533904 2 1 0.000049668 0.000003513 0.000136079 3 6 0.000540700 0.000533066 -0.001862730 4 1 0.000149593 -0.000016411 -0.000078139 5 6 -0.000579935 -0.002138531 0.003293375 6 1 0.000001487 -0.000102916 0.000216627 7 6 0.000378234 0.001792117 -0.002520210 8 1 -0.000048467 -0.000058869 -0.000000050 9 6 -0.000103229 0.000080795 0.000878087 10 6 0.000243959 0.000091571 -0.000683739 11 8 0.000159005 -0.000077892 -0.000340942 12 8 0.000099034 -0.000299877 -0.000096849 13 8 -0.000215023 -0.000154699 0.000213582 14 8 0.000023311 0.000162336 0.000155618 15 6 0.000070571 -0.000052269 0.000097622 16 1 -0.000031954 0.000081516 0.000020200 17 1 -0.000022476 -0.000014055 -0.000009643 18 1 -0.000139026 0.000026457 -0.000078740 19 6 -0.000030432 0.000115913 0.000047995 20 1 0.000087462 -0.000129924 0.000116295 21 1 -0.000079607 0.000012331 -0.000057682 22 1 -0.000082074 0.000055196 0.000019341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293375 RMS 0.000696427 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 0.003342946 RMS 0.000487847 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 24 26 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 --- -0.14533 0.00024 0.00066 0.00137 0.00719 Eigenvalues --- 0.01178 0.01505 0.01584 0.01896 0.02832 Eigenvalues --- 0.03326 0.04853 0.05127 0.06005 0.06012 Eigenvalues --- 0.06038 0.06046 0.08113 0.08934 0.09014 Eigenvalues --- 0.09761 0.09821 0.11288 0.11393 0.11870 Eigenvalues --- 0.13018 0.13824 0.14029 0.14320 0.14364 Eigenvalues --- 0.14818 0.14866 0.16338 0.17027 0.18025 Eigenvalues --- 0.18515 0.21589 0.21827 0.23852 0.25869 Eigenvalues --- 0.25889 0.26280 0.26320 0.26734 0.27031 Eigenvalues --- 0.27696 0.27712 0.28461 0.29718 0.36030 Eigenvalues --- 0.36535 0.39553 0.40212 0.50075 0.50393 Eigenvalues --- 0.51893 0.53363 0.82434 0.91403 0.91902 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37867 -0.36198 0.32502 -0.31509 0.31109 D1 A6 A7 D13 D18 1 -0.31030 -0.17724 -0.17277 -0.15604 0.15256 RFO step: Lambda0=6.228807203D-07 Lambda=-1.19532082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06303021 RMS(Int)= 0.00213489 Iteration 2 RMS(Cart)= 0.00249601 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07112 0.00009 0.00000 0.00057 0.00057 2.07169 R2 2.68506 0.00120 0.00000 0.00290 0.00290 2.68797 R3 2.80663 0.00013 0.00000 -0.00057 -0.00057 2.80605 R4 2.03627 0.00005 0.00000 -0.00067 -0.00067 2.03560 R5 2.62235 -0.00009 0.00000 0.00077 0.00077 2.62313 R6 2.03197 -0.00014 0.00000 0.00063 0.00063 2.03260 R7 2.69817 -0.00334 0.00000 -0.00759 -0.00759 2.69058 R8 2.07047 -0.00004 0.00000 0.00025 0.00025 2.07072 R9 2.80157 -0.00019 0.00000 0.00113 0.00113 2.80270 R10 2.28355 0.00029 0.00000 0.00091 0.00091 2.28446 R11 2.60540 0.00001 0.00000 -0.00159 -0.00159 2.60380 R12 2.28819 0.00030 0.00000 0.00015 0.00015 2.28834 R13 2.59989 -0.00027 0.00000 -0.00033 -0.00033 2.59957 R14 2.74578 0.00002 0.00000 -0.00036 -0.00036 2.74542 R15 2.74990 -0.00005 0.00000 -0.00016 -0.00016 2.74974 R16 2.06822 -0.00005 0.00000 -0.00006 -0.00006 2.06816 R17 2.06944 -0.00001 0.00000 0.00033 0.00033 2.06976 R18 2.07241 0.00013 0.00000 -0.00011 -0.00011 2.07230 R19 2.06882 0.00018 0.00000 0.00067 0.00067 2.06949 R20 2.06936 0.00002 0.00000 -0.00010 -0.00010 2.06927 R21 2.06759 0.00001 0.00000 0.00084 0.00084 2.06843 A1 2.13376 -0.00021 0.00000 -0.00034 -0.00035 2.13341 A2 1.99193 -0.00023 0.00000 -0.00095 -0.00096 1.99097 A3 2.09221 0.00060 0.00000 0.00345 0.00345 2.09565 A4 2.20558 0.00096 0.00000 0.00336 0.00336 2.20894 A5 1.80682 -0.00163 0.00000 -0.00592 -0.00592 1.80090 A6 2.26550 0.00065 0.00000 0.00217 0.00217 2.26767 A7 2.26748 0.00021 0.00000 -0.00218 -0.00218 2.26530 A8 1.80702 -0.00002 0.00000 0.00454 0.00454 1.81156 A9 2.20261 -0.00018 0.00000 -0.00254 -0.00254 2.20007 A10 2.09024 0.00042 0.00000 0.00331 0.00331 2.09355 A11 2.17930 -0.00073 0.00000 -0.00306 -0.00306 2.17624 A12 1.96134 0.00032 0.00000 -0.00072 -0.00072 1.96062 A13 2.27136 -0.00036 0.00000 -0.00341 -0.00342 2.26794 A14 1.88407 0.00021 0.00000 0.00161 0.00161 1.88568 A15 2.12772 0.00014 0.00000 0.00183 0.00183 2.12955 A16 2.22130 0.00001 0.00000 0.00137 0.00137 2.22267 A17 1.92443 -0.00010 0.00000 -0.00125 -0.00125 1.92318 A18 2.13585 0.00010 0.00000 -0.00011 -0.00011 2.13574 A19 2.03611 0.00050 0.00000 0.00433 0.00433 2.04044 A20 2.03304 -0.00006 0.00000 0.00126 0.00126 2.03430 A21 1.79342 -0.00011 0.00000 0.00031 0.00031 1.79373 A22 1.93286 0.00008 0.00000 0.00226 0.00226 1.93512 A23 1.87911 -0.00013 0.00000 -0.00261 -0.00261 1.87649 A24 1.95694 0.00005 0.00000 -0.00022 -0.00022 1.95672 A25 1.95312 0.00004 0.00000 0.00021 0.00021 1.95333 A26 1.94162 0.00005 0.00000 0.00003 0.00003 1.94165 A27 1.91100 0.00003 0.00000 -0.01181 -0.01180 1.89920 A28 1.78952 0.00001 0.00000 0.00417 0.00417 1.79369 A29 1.91233 0.00000 0.00000 0.00778 0.00778 1.92010 A30 1.95294 0.00000 0.00000 -0.00010 -0.00010 1.95284 A31 1.93347 0.00007 0.00000 0.00286 0.00287 1.93634 A32 1.95897 -0.00011 0.00000 -0.00303 -0.00305 1.95593 D1 -2.19382 -0.00015 0.00000 -0.00243 -0.00243 -2.19625 D2 1.04948 0.00004 0.00000 0.00125 0.00125 1.05074 D3 0.54504 0.00027 0.00000 0.00375 0.00375 0.54879 D4 -2.49484 0.00047 0.00000 0.00743 0.00743 -2.48741 D5 -3.02119 0.00009 0.00000 -0.07574 -0.07573 -3.09693 D6 0.11153 0.00010 0.00000 -0.07220 -0.07221 0.03933 D7 0.49208 -0.00029 0.00000 -0.08147 -0.08147 0.41061 D8 -2.65838 -0.00028 0.00000 -0.07794 -0.07794 -2.73632 D9 -2.66465 -0.00008 0.00000 0.00204 0.00204 -2.66261 D10 0.36238 0.00003 0.00000 0.00033 0.00033 0.36271 D11 0.58357 0.00011 0.00000 0.00582 0.00582 0.58939 D12 -2.67258 0.00022 0.00000 0.00412 0.00412 -2.66847 D13 -2.37696 -0.00007 0.00000 -0.00210 -0.00210 -2.37906 D14 1.13315 -0.00021 0.00000 -0.00043 -0.00042 1.13273 D15 0.65577 0.00007 0.00000 -0.00372 -0.00372 0.65205 D16 -2.11730 -0.00008 0.00000 -0.00204 -0.00204 -2.11935 D17 -2.83318 0.00028 0.00000 0.00794 0.00794 -2.82524 D18 0.36858 0.00009 0.00000 0.00786 0.00786 0.37644 D19 0.65340 0.00011 0.00000 0.00871 0.00871 0.66211 D20 -2.42803 -0.00008 0.00000 0.00863 0.00863 -2.41940 D21 -3.09960 0.00002 0.00000 0.00803 0.00802 -3.09158 D22 0.03400 0.00003 0.00000 0.01118 0.01118 0.04519 D23 -3.02848 0.00030 0.00000 0.00078 0.00078 -3.02771 D24 0.16980 0.00012 0.00000 0.00063 0.00063 0.17043 D25 1.04125 0.00007 0.00000 0.16258 0.16257 1.20382 D26 3.11717 0.00009 0.00000 0.15936 0.15934 -3.00668 D27 -1.08254 -0.00004 0.00000 0.16162 0.16165 -0.92089 D28 -2.82388 0.00000 0.00000 0.03777 0.03777 -2.78611 D29 -0.73102 0.00004 0.00000 0.03877 0.03877 -0.69226 D30 1.39520 0.00007 0.00000 0.03850 0.03850 1.43370 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.267136 0.001800 NO RMS Displacement 0.063208 0.001200 NO Predicted change in Energy=-6.585112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739151 1.151992 -0.407576 2 1 0 -1.108323 1.806030 0.391052 3 6 0 0.045819 1.642254 -1.487724 4 1 0 -0.158562 1.517373 -2.537952 5 6 0 1.163180 2.168185 -0.853914 6 1 0 1.820603 2.961265 -1.163350 7 6 0 1.171775 1.518937 0.413204 8 1 0 1.374785 2.096088 1.322279 9 6 0 -1.503538 -0.112245 -0.557057 10 6 0 1.369067 0.062802 0.614226 11 8 0 -1.323239 -1.044389 -1.305389 12 8 0 -2.538734 -0.095055 0.352123 13 8 0 1.093541 -0.586948 1.598235 14 8 0 2.002645 -0.485545 -0.476762 15 6 0 2.135311 -1.934507 -0.491729 16 1 0 2.953261 -2.095280 -1.200867 17 1 0 2.374860 -2.314808 0.507073 18 1 0 1.188439 -2.348850 -0.858214 19 6 0 -3.378402 -1.278982 0.414900 20 1 0 -2.794238 -2.104428 0.835255 21 1 0 -4.186171 -0.967569 1.085404 22 1 0 -3.747368 -1.529989 -0.584568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096294 0.000000 3 C 1.422411 2.211032 0.000000 4 H 2.238099 3.092641 1.077193 0.000000 5 C 2.202438 2.615497 1.388098 2.237530 0.000000 6 H 3.224438 3.511316 2.234921 2.809172 1.075607 7 C 2.111864 2.298208 2.212806 3.237146 1.423792 8 H 2.890059 2.667798 3.141374 4.193738 2.187645 9 C 1.484899 2.175978 2.518910 2.896300 3.521345 10 C 2.583602 3.037451 2.943441 3.792841 2.574968 11 O 2.443628 3.324002 3.020863 3.072183 4.087389 12 O 2.317492 2.379436 3.617070 4.076479 4.503438 13 O 3.225826 3.468694 3.948444 4.806659 3.688990 14 O 3.194332 3.960118 3.062473 3.595969 2.808777 15 C 4.218541 5.029123 4.260422 4.622158 4.231820 16 H 4.980762 5.852425 4.743908 4.952019 4.637014 17 H 4.748932 5.396974 5.006195 5.511443 4.839182 18 H 4.021762 4.909053 4.198901 4.425337 4.517108 19 C 3.681270 3.830291 4.886603 5.187129 5.841132 20 H 4.046268 4.281507 5.244023 5.607383 6.063800 21 H 4.313175 4.200967 5.598383 5.960309 6.496881 22 H 4.034070 4.364105 5.026637 5.097220 6.153253 6 7 8 9 10 6 H 0.000000 7 C 2.233116 0.000000 8 H 2.669388 1.095780 0.000000 9 C 4.567709 3.280161 4.085753 0.000000 10 C 3.429977 1.483126 2.153049 3.107153 0.000000 11 O 5.094034 3.968538 4.903730 1.208884 3.487019 12 O 5.535483 4.046798 4.588893 1.377874 3.919760 13 O 4.554644 2.417679 2.711813 3.408144 1.210935 14 O 3.519238 2.345278 3.208673 3.526913 1.375631 15 C 4.951635 3.697780 4.484943 4.070151 2.408217 16 H 5.181984 4.340677 5.140565 4.920363 3.234432 17 H 5.561875 4.019182 4.595727 4.585371 2.583821 18 H 5.356310 4.071431 4.954467 3.512810 2.831390 19 C 6.892041 5.341579 5.899765 2.412694 4.937467 20 H 7.138096 5.388521 5.938204 2.751951 4.698813 21 H 7.521567 5.944926 6.353450 3.259721 5.669598 22 H 7.176953 5.872773 6.559035 2.654342 5.491083 11 12 13 14 15 11 O 0.000000 12 O 2.264069 0.000000 13 O 3.805406 3.871456 0.000000 14 O 3.472813 4.632888 2.267678 0.000000 15 C 3.662775 5.093364 2.696136 1.455099 0.000000 16 H 4.404968 6.047700 3.683557 2.004805 1.094425 17 H 4.309863 5.393952 2.412035 2.110137 1.095271 18 H 2.865329 4.520655 3.024474 2.068898 1.096612 19 C 2.690376 1.452813 4.677336 5.511830 5.626075 20 H 2.805330 2.082372 4.242606 5.229938 5.107858 21 H 3.730706 2.003255 5.318198 6.401105 6.586611 22 H 2.575227 2.096955 5.393363 5.845095 5.897302 16 17 18 19 20 16 H 0.000000 17 H 1.816534 0.000000 18 H 1.815573 1.809078 0.000000 19 C 6.585363 5.846491 4.860193 0.000000 20 H 6.097509 5.183776 4.334662 1.095129 0.000000 21 H 7.580914 6.722845 5.879797 1.095009 1.814525 22 H 6.752615 6.268118 5.010749 1.094566 1.803978 21 22 21 H 0.000000 22 H 1.815949 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 -0.420033 1.296707 0.049589 2 1 0 -0.678068 1.806459 0.985233 3 6 0 0.473292 1.862932 -0.901522 4 1 0 0.277089 2.026727 -1.947954 5 6 0 1.653390 2.001766 -0.183948 6 1 0 2.459003 2.702705 -0.312792 7 6 0 1.502982 1.087427 0.897045 8 1 0 1.788519 1.387815 1.911426 9 6 0 -1.408724 0.273564 -0.375374 10 6 0 1.411403 -0.385564 0.750163 11 8 0 -1.390753 -0.476537 -1.323228 12 8 0 -2.445443 0.279084 0.532216 13 8 0 0.989800 -1.179917 1.561099 14 8 0 1.956997 -0.777834 -0.450175 15 6 0 1.809215 -2.181451 -0.804200 16 1 0 2.599845 -2.328291 -1.546566 17 1 0 1.944264 -2.821770 0.074079 18 1 0 0.810605 -2.308763 -1.239087 19 6 0 -3.498276 -0.702149 0.333747 20 1 0 -3.095087 -1.699345 0.539528 21 1 0 -4.248941 -0.404697 1.073388 22 1 0 -3.881533 -0.638596 -0.689556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2888663 0.7295197 0.6072858 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 428.5839642915 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008513 0.002134 0.006376 Ang= -1.24 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) = -0.150570864635 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000360512 0.000184349 0.000383937 2 1 0.000066250 0.000050281 -0.000019722 3 6 0.000348040 -0.000086568 -0.000330082 4 1 -0.000020902 -0.000007015 -0.000023947 5 6 -0.000272905 0.000125991 -0.000021511 6 1 0.000019495 -0.000007839 0.000002895 7 6 0.000195247 -0.000159784 0.000107580 8 1 -0.000046351 -0.000014283 0.000000528 9 6 0.000050133 -0.000286936 -0.000051377 10 6 0.000086663 0.000044677 -0.000078270 11 8 -0.000036933 0.000046765 -0.000009747 12 8 -0.000204927 0.000304333 0.000232964 13 8 -0.000093684 -0.000040968 0.000026193 14 8 -0.000074305 0.000044304 0.000036439 15 6 0.000073390 -0.000013204 0.000004324 16 1 0.000005571 -0.000031861 0.000010099 17 1 0.000013116 0.000013602 -0.000013119 18 1 -0.000070867 0.000005272 -0.000028875 19 6 0.000270793 -0.000247883 -0.000182184 20 1 -0.000145795 0.000001527 -0.000037624 21 1 0.000191384 0.000215667 0.000021141 22 1 0.000007099 -0.000140426 -0.000029643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383937 RMS 0.000143007 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 0.000495319 RMS 0.000120051 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 24 26 28 29 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 --- -0.14535 0.00013 0.00077 0.00128 0.00713 Eigenvalues --- 0.01178 0.01508 0.01588 0.01895 0.02832 Eigenvalues --- 0.03326 0.04852 0.05127 0.06007 0.06012 Eigenvalues --- 0.06038 0.06046 0.08109 0.08930 0.09014 Eigenvalues --- 0.09763 0.09823 0.11290 0.11395 0.11872 Eigenvalues --- 0.13016 0.13824 0.14028 0.14322 0.14373 Eigenvalues --- 0.14833 0.14866 0.16334 0.17029 0.18025 Eigenvalues --- 0.18570 0.21591 0.21829 0.23850 0.25869 Eigenvalues --- 0.25892 0.26280 0.26320 0.26734 0.27030 Eigenvalues --- 0.27696 0.27712 0.28467 0.29717 0.36030 Eigenvalues --- 0.36535 0.39557 0.40212 0.50084 0.50395 Eigenvalues --- 0.51947 0.53360 0.82437 0.91402 0.91902 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37870 -0.36230 0.32515 -0.31509 0.31112 D1 A6 A7 D13 D18 1 -0.31042 -0.17701 -0.17275 -0.15579 0.15164 RFO step: Lambda0=3.695656057D-07 Lambda=-4.43884822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07423176 RMS(Int)= 0.00984216 Iteration 2 RMS(Cart)= 0.01784805 RMS(Int)= 0.00038430 Iteration 3 RMS(Cart)= 0.00042005 RMS(Int)= 0.00001058 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07169 -0.00001 0.00000 -0.00046 -0.00046 2.07123 R2 2.68797 0.00028 0.00000 0.00100 0.00100 2.68896 R3 2.80605 0.00003 0.00000 -0.00052 -0.00052 2.80553 R4 2.03560 0.00003 0.00000 0.00021 0.00021 2.03581 R5 2.62313 -0.00012 0.00000 -0.00010 -0.00010 2.62303 R6 2.03260 0.00001 0.00000 -0.00009 -0.00009 2.03251 R7 2.69058 0.00013 0.00000 0.00214 0.00214 2.69272 R8 2.07072 -0.00002 0.00000 -0.00051 -0.00051 2.07021 R9 2.80270 -0.00004 0.00000 0.00045 0.00045 2.80315 R10 2.28446 -0.00004 0.00000 0.00051 0.00051 2.28497 R11 2.60380 -0.00008 0.00000 -0.00079 -0.00079 2.60301 R12 2.28834 0.00006 0.00000 0.00009 0.00009 2.28843 R13 2.59957 -0.00004 0.00000 -0.00009 -0.00009 2.59947 R14 2.74542 -0.00006 0.00000 0.00072 0.00072 2.74614 R15 2.74974 0.00003 0.00000 0.00006 0.00006 2.74980 R16 2.06816 0.00000 0.00000 0.00001 0.00001 2.06817 R17 2.06976 -0.00001 0.00000 -0.00001 -0.00001 2.06975 R18 2.07230 0.00007 0.00000 0.00019 0.00019 2.07248 R19 2.06949 -0.00009 0.00000 -0.00100 -0.00100 2.06850 R20 2.06927 -0.00007 0.00000 -0.00027 -0.00027 2.06900 R21 2.06843 0.00006 0.00000 0.00138 0.00138 2.06981 A1 2.13341 -0.00003 0.00000 0.00001 0.00000 2.13342 A2 1.99097 0.00016 0.00000 0.00447 0.00446 1.99543 A3 2.09565 -0.00009 0.00000 -0.00192 -0.00193 2.09372 A4 2.20894 0.00016 0.00000 -0.00051 -0.00051 2.20843 A5 1.80090 -0.00032 0.00000 0.00004 0.00004 1.80094 A6 2.26767 0.00016 0.00000 0.00057 0.00057 2.26824 A7 2.26530 0.00012 0.00000 0.00030 0.00030 2.26560 A8 1.81156 -0.00021 0.00000 -0.00010 -0.00010 1.81146 A9 2.20007 0.00010 0.00000 0.00032 0.00032 2.20039 A10 2.09355 0.00008 0.00000 0.00118 0.00118 2.09473 A11 2.17624 -0.00013 0.00000 -0.00155 -0.00155 2.17469 A12 1.96062 0.00007 0.00000 0.00085 0.00085 1.96147 A13 2.26794 0.00001 0.00000 -0.00109 -0.00109 2.26686 A14 1.88568 0.00000 0.00000 -0.00025 -0.00025 1.88542 A15 2.12955 0.00000 0.00000 0.00135 0.00135 2.13090 A16 2.22267 0.00000 0.00000 0.00116 0.00116 2.22383 A17 1.92318 -0.00002 0.00000 -0.00081 -0.00081 1.92237 A18 2.13574 0.00003 0.00000 -0.00023 -0.00023 2.13551 A19 2.04044 -0.00041 0.00000 -0.00037 -0.00037 2.04007 A20 2.03430 0.00001 0.00000 0.00079 0.00079 2.03508 A21 1.79373 0.00006 0.00000 0.00096 0.00096 1.79468 A22 1.93512 -0.00001 0.00000 0.00019 0.00019 1.93531 A23 1.87649 -0.00006 0.00000 -0.00078 -0.00078 1.87572 A24 1.95672 -0.00002 0.00000 -0.00063 -0.00063 1.95609 A25 1.95333 0.00000 0.00000 -0.00013 -0.00013 1.95321 A26 1.94165 0.00002 0.00000 0.00041 0.00041 1.94207 A27 1.89920 0.00021 0.00000 -0.01431 -0.01431 1.88489 A28 1.79369 -0.00050 0.00000 -0.00130 -0.00133 1.79236 A29 1.92010 0.00020 0.00000 0.01480 0.01480 1.93490 A30 1.95284 0.00003 0.00000 -0.00030 -0.00033 1.95251 A31 1.93634 -0.00010 0.00000 -0.00038 -0.00035 1.93599 A32 1.95593 0.00014 0.00000 0.00132 0.00129 1.95722 D1 -2.19625 0.00002 0.00000 -0.00312 -0.00312 -2.19937 D2 1.05074 0.00002 0.00000 -0.00414 -0.00414 1.04659 D3 0.54879 0.00016 0.00000 0.00555 0.00554 0.55433 D4 -2.48741 0.00016 0.00000 0.00452 0.00452 -2.48289 D5 -3.09693 0.00005 0.00000 -0.06954 -0.06954 3.11672 D6 0.03933 0.00001 0.00000 -0.06617 -0.06617 -0.02684 D7 0.41061 -0.00005 0.00000 -0.07671 -0.07671 0.33390 D8 -2.73632 -0.00008 0.00000 -0.07334 -0.07334 -2.80967 D9 -2.66261 0.00001 0.00000 -0.00003 -0.00003 -2.66264 D10 0.36271 0.00016 0.00000 0.00487 0.00487 0.36758 D11 0.58939 0.00002 0.00000 -0.00101 -0.00101 0.58838 D12 -2.66847 0.00016 0.00000 0.00389 0.00389 -2.66458 D13 -2.37906 -0.00007 0.00000 -0.00352 -0.00352 -2.38258 D14 1.13273 -0.00016 0.00000 -0.00534 -0.00534 1.12739 D15 0.65205 0.00007 0.00000 0.00114 0.00114 0.65319 D16 -2.11935 -0.00002 0.00000 -0.00069 -0.00069 -2.12003 D17 -2.82524 0.00011 0.00000 0.00615 0.00615 -2.81908 D18 0.37644 0.00000 0.00000 0.00394 0.00394 0.38038 D19 0.66211 0.00002 0.00000 0.00434 0.00434 0.66645 D20 -2.41940 -0.00009 0.00000 0.00213 0.00213 -2.41727 D21 -3.09158 0.00013 0.00000 0.02265 0.02265 -3.06893 D22 0.04519 0.00010 0.00000 0.02569 0.02569 0.07088 D23 -3.02771 0.00007 0.00000 -0.00380 -0.00380 -3.03150 D24 0.17043 -0.00002 0.00000 -0.00593 -0.00593 0.16450 D25 1.20382 0.00012 0.00000 0.24670 0.24665 1.45046 D26 -3.00668 0.00000 0.00000 0.23932 0.23933 -2.76735 D27 -0.92089 -0.00002 0.00000 0.24705 0.24709 -0.67380 D28 -2.78611 0.00000 0.00000 0.01025 0.01025 -2.77586 D29 -0.69226 0.00000 0.00000 0.01015 0.01015 -0.68211 D30 1.43370 -0.00001 0.00000 0.01027 0.01027 1.44397 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.402782 0.001800 NO RMS Displacement 0.087846 0.001200 NO Predicted change in Energy=-2.648744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744968 1.176236 -0.420735 2 1 0 -1.112924 1.830611 0.377841 3 6 0 0.057869 1.661869 -1.490486 4 1 0 -0.136746 1.543318 -2.543413 5 6 0 1.173498 2.173450 -0.842160 6 1 0 1.843094 2.960319 -1.140994 7 6 0 1.164247 1.514227 0.421070 8 1 0 1.366452 2.080963 1.336527 9 6 0 -1.515538 -0.082190 -0.584091 10 6 0 1.340882 0.053623 0.610293 11 8 0 -1.372487 -0.981133 -1.380014 12 8 0 -2.505191 -0.103428 0.373782 13 8 0 1.044938 -0.603333 1.583589 14 8 0 1.979361 -0.491434 -0.479425 15 6 0 2.099182 -1.941373 -0.506507 16 1 0 2.929168 -2.103666 -1.201169 17 1 0 2.315948 -2.333981 0.492730 18 1 0 1.155512 -2.342521 -0.895532 19 6 0 -3.322197 -1.302905 0.448141 20 1 0 -2.783068 -2.042623 1.048398 21 1 0 -4.225849 -0.947537 0.953967 22 1 0 -3.535624 -1.692160 -0.553162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096049 0.000000 3 C 1.422938 2.211306 0.000000 4 H 2.238402 3.093410 1.077304 0.000000 5 C 2.202849 2.614128 1.388046 2.237871 0.000000 6 H 3.224869 3.510148 2.234982 2.809703 1.075557 7 C 2.113758 2.299451 2.213575 3.237527 1.424924 8 H 2.892161 2.670030 3.143252 4.195545 2.189169 9 C 1.484622 2.178583 2.517718 2.895218 3.519294 10 C 2.583418 3.038567 2.940383 3.787933 2.575131 11 O 2.442997 3.326159 3.007255 3.041941 4.089342 12 O 2.316718 2.383051 3.627815 4.102600 4.493933 13 O 3.223033 3.469046 3.944031 4.799648 3.689350 14 O 3.194767 3.960938 3.057955 3.588616 2.807596 15 C 4.220904 5.032650 4.256586 4.614263 4.230995 16 H 4.986593 5.857501 4.744188 4.949943 4.637347 17 H 4.746078 5.395757 4.999889 5.501574 4.837774 18 H 4.027270 4.917551 4.194512 4.414202 4.516322 19 C 3.680108 3.834677 4.896223 5.215120 5.827623 20 H 4.083290 4.270945 5.314143 5.723906 6.083083 21 H 4.303109 4.211927 5.579837 5.929316 6.489959 22 H 4.004122 4.375632 5.004126 5.097233 6.099367 6 7 8 9 10 6 H 0.000000 7 C 2.234291 0.000000 8 H 2.671809 1.095509 0.000000 9 C 4.565896 3.277216 4.083366 0.000000 10 C 3.430467 1.483364 2.153643 3.099054 0.000000 11 O 5.092360 3.988200 4.925222 1.209154 3.520570 12 O 5.530702 4.010463 4.548413 1.377455 3.856537 13 O 4.556316 2.418625 2.714748 3.395064 1.210982 14 O 3.517220 2.344777 3.207891 3.520335 1.375583 15 C 4.949215 3.698063 4.484736 4.065561 2.408790 16 H 5.179490 4.340018 5.137422 4.921643 3.233875 17 H 5.560779 4.017494 4.594047 4.572789 2.581711 18 H 5.352861 4.075294 4.959213 3.512919 2.836084 19 C 6.883360 5.297654 5.850061 2.412397 4.859091 20 H 7.157111 5.350329 5.857089 2.848675 4.646843 21 H 7.516133 5.949570 6.371184 3.234228 5.666474 22 H 7.135944 5.772246 6.468209 2.583351 5.308643 11 12 13 14 15 11 O 0.000000 12 O 2.264770 0.000000 13 O 3.843125 3.783774 0.000000 14 O 3.505103 4.581453 2.267530 0.000000 15 C 3.706422 5.035196 2.696346 1.455133 0.000000 16 H 4.449304 6.001140 3.681875 2.005578 1.094428 17 H 4.352232 5.313464 2.408441 2.110298 1.095264 18 H 2.911851 4.474979 3.030353 2.068428 1.096710 19 C 2.692035 1.453194 4.566235 5.442920 5.541691 20 H 3.002280 2.071908 4.124514 5.236522 5.124876 21 H 3.686498 2.002448 5.319407 6.384925 6.567093 22 H 2.422479 2.108337 5.170376 5.644664 5.640507 16 17 18 19 20 16 H 0.000000 17 H 1.816144 0.000000 18 H 1.815578 1.809408 0.000000 19 C 6.514676 5.731822 4.789168 0.000000 20 H 6.139538 5.137473 4.402410 1.094601 0.000000 21 H 7.561449 6.702990 5.858811 1.094867 1.813766 22 H 6.510206 5.978856 4.748362 1.095298 1.803929 21 22 21 H 0.000000 22 H 1.817226 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 -0.398075 1.321557 0.057776 2 1 0 -0.650716 1.826366 0.997278 3 6 0 0.520760 1.874312 -0.877615 4 1 0 0.340078 2.054363 -1.924286 5 6 0 1.695683 1.975322 -0.145479 6 1 0 2.520611 2.656289 -0.257735 7 6 0 1.511881 1.048633 0.921231 8 1 0 1.795588 1.325275 1.942563 9 6 0 -1.402872 0.324746 -0.390389 10 6 0 1.381509 -0.418925 0.749046 11 8 0 -1.420152 -0.366624 -1.382238 12 8 0 -2.406446 0.277808 0.551959 13 8 0 0.926949 -1.215089 1.540233 14 8 0 1.930478 -0.805652 -0.451496 15 6 0 1.753639 -2.199539 -0.829941 16 1 0 2.555165 -2.357142 -1.558288 17 1 0 1.853740 -2.856277 0.040851 18 1 0 0.761111 -2.293252 -1.286974 19 6 0 -3.452339 -0.710574 0.349516 20 1 0 -3.094563 -1.667083 0.743519 21 1 0 -4.280598 -0.309351 0.942592 22 1 0 -3.708161 -0.795912 -0.712063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2754030 0.7391016 0.6148302 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 428.9886024423 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.008305 0.000896 0.007666 Ang= -1.30 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) = -0.150568583373 A.U. after 15 cycles NFock= 14 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 0.000313020 -0.000029367 -0.000229367 2 1 -0.000016747 -0.000156129 0.000002859 3 6 -0.000116012 0.000163188 0.000026728 4 1 -0.000032626 -0.000028921 -0.000009789 5 6 0.000041857 -0.000630400 0.000814139 6 1 -0.000030495 0.000020134 0.000099656 7 6 0.000066545 0.000329772 -0.000807047 8 1 -0.000031295 0.000013588 -0.000026284 9 6 -0.000031881 0.000514546 0.000103131 10 6 -0.000186562 0.000244568 0.000149730 11 8 0.000154279 -0.000071916 -0.000003209 12 8 0.000267651 -0.000578408 -0.000321192 13 8 0.000110715 0.000038221 -0.000059398 14 8 0.000070804 -0.000126038 -0.000115044 15 6 -0.000084386 0.000042222 -0.000013012 16 1 0.000001486 0.000019746 -0.000009974 17 1 -0.000001322 -0.000014871 0.000015290 18 1 0.000082988 -0.000007095 0.000029596 19 6 -0.000444517 0.000411068 0.000415220 20 1 0.000207603 0.000067321 0.000071512 21 1 -0.000270641 -0.000311030 0.000003666 22 1 -0.000070464 0.000089803 -0.000137211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814139 RMS 0.000241620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991326 RMS 0.000197163 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 26 28 29 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 --- -0.14532 0.00028 0.00095 0.00134 0.00715 Eigenvalues --- 0.01175 0.01505 0.01583 0.01894 0.02832 Eigenvalues --- 0.03326 0.04851 0.05127 0.06008 0.06012 Eigenvalues --- 0.06039 0.06046 0.08105 0.08931 0.09016 Eigenvalues --- 0.09762 0.09822 0.11291 0.11396 0.11873 Eigenvalues --- 0.13017 0.13824 0.14024 0.14324 0.14383 Eigenvalues --- 0.14839 0.14866 0.16318 0.17030 0.18025 Eigenvalues --- 0.18573 0.21593 0.21832 0.23848 0.25869 Eigenvalues --- 0.25893 0.26281 0.26320 0.26734 0.27030 Eigenvalues --- 0.27696 0.27713 0.28468 0.29714 0.36031 Eigenvalues --- 0.36535 0.39558 0.40212 0.50085 0.50398 Eigenvalues --- 0.51955 0.53351 0.82433 0.91403 0.91902 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37889 -0.36216 0.32496 -0.31512 0.31114 D1 A6 A7 D13 D18 1 -0.31022 -0.17706 -0.17283 -0.15587 0.15239 RFO step: Lambda0=4.464499534D-07 Lambda=-3.84059013D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04340012 RMS(Int)= 0.00138007 Iteration 2 RMS(Cart)= 0.00151782 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07123 -0.00009 0.00000 0.00011 0.00011 2.07134 R2 2.68896 -0.00011 0.00000 -0.00011 -0.00011 2.68885 R3 2.80553 -0.00002 0.00000 0.00038 0.00038 2.80591 R4 2.03581 0.00002 0.00000 -0.00016 -0.00016 2.03565 R5 2.62303 0.00004 0.00000 0.00001 0.00001 2.62304 R6 2.03251 -0.00003 0.00000 0.00016 0.00016 2.03267 R7 2.69272 -0.00099 0.00000 -0.00217 -0.00217 2.69055 R8 2.07021 -0.00002 0.00000 0.00033 0.00033 2.07054 R9 2.80315 -0.00019 0.00000 -0.00046 -0.00046 2.80270 R10 2.28497 0.00007 0.00000 -0.00027 -0.00027 2.28470 R11 2.60301 0.00025 0.00000 0.00039 0.00039 2.60341 R12 2.28843 -0.00010 0.00000 -0.00004 -0.00004 2.28838 R13 2.59947 0.00014 0.00000 0.00014 0.00014 2.59962 R14 2.74614 0.00013 0.00000 -0.00052 -0.00052 2.74562 R15 2.74980 -0.00004 0.00000 -0.00005 -0.00005 2.74976 R16 2.06817 0.00000 0.00000 -0.00001 -0.00001 2.06816 R17 2.06975 0.00002 0.00000 0.00001 0.00001 2.06976 R18 2.07248 -0.00008 0.00000 -0.00005 -0.00005 2.07243 R19 2.06850 0.00010 0.00000 0.00057 0.00057 2.06907 R20 2.06900 0.00012 0.00000 0.00016 0.00016 2.06916 R21 2.06981 0.00011 0.00000 -0.00038 -0.00038 2.06943 A1 2.13342 0.00005 0.00000 0.00000 0.00000 2.13342 A2 1.99543 -0.00021 0.00000 -0.00268 -0.00268 1.99276 A3 2.09372 0.00014 0.00000 0.00137 0.00137 2.09509 A4 2.20843 -0.00006 0.00000 0.00036 0.00036 2.20879 A5 1.80094 0.00004 0.00000 -0.00074 -0.00074 1.80020 A6 2.26824 0.00003 0.00000 0.00035 0.00035 2.26859 A7 2.26560 -0.00008 0.00000 -0.00032 -0.00032 2.26529 A8 1.81146 0.00028 0.00000 0.00064 0.00064 1.81210 A9 2.20039 -0.00021 0.00000 -0.00066 -0.00066 2.19973 A10 2.09473 -0.00008 0.00000 -0.00056 -0.00056 2.09416 A11 2.17469 0.00011 0.00000 0.00089 0.00089 2.17558 A12 1.96147 -0.00004 0.00000 -0.00045 -0.00045 1.96103 A13 2.26686 -0.00014 0.00000 0.00025 0.00025 2.26711 A14 1.88542 0.00008 0.00000 0.00032 0.00032 1.88575 A15 2.13090 0.00006 0.00000 -0.00058 -0.00058 2.13032 A16 2.22383 0.00002 0.00000 -0.00065 -0.00065 2.22318 A17 1.92237 0.00003 0.00000 0.00052 0.00052 1.92289 A18 2.13551 -0.00005 0.00000 0.00008 0.00008 2.13559 A19 2.04007 0.00094 0.00000 0.00124 0.00124 2.04131 A20 2.03508 0.00002 0.00000 -0.00048 -0.00048 2.03461 A21 1.79468 -0.00005 0.00000 -0.00045 -0.00045 1.79423 A22 1.93531 0.00001 0.00000 -0.00010 -0.00010 1.93521 A23 1.87572 0.00007 0.00000 0.00034 0.00034 1.87606 A24 1.95609 0.00001 0.00000 0.00028 0.00028 1.95637 A25 1.95321 -0.00001 0.00000 0.00011 0.00011 1.95332 A26 1.94207 -0.00002 0.00000 -0.00020 -0.00020 1.94187 A27 1.88489 -0.00038 0.00000 0.00628 0.00628 1.89116 A28 1.79236 0.00070 0.00000 0.00158 0.00157 1.79393 A29 1.93490 -0.00019 0.00000 -0.00734 -0.00734 1.92756 A30 1.95251 -0.00005 0.00000 0.00024 0.00023 1.95274 A31 1.93599 0.00013 0.00000 0.00032 0.00033 1.93632 A32 1.95722 -0.00019 0.00000 -0.00091 -0.00092 1.95630 D1 -2.19937 0.00000 0.00000 0.00210 0.00210 -2.19727 D2 1.04659 -0.00004 0.00000 0.00243 0.00243 1.04902 D3 0.55433 -0.00009 0.00000 -0.00246 -0.00247 0.55187 D4 -2.48289 -0.00014 0.00000 -0.00213 -0.00214 -2.48503 D5 3.11672 0.00004 0.00000 0.04526 0.04526 -3.12120 D6 -0.02684 0.00002 0.00000 0.04281 0.04281 0.01597 D7 0.33390 0.00008 0.00000 0.04899 0.04899 0.38289 D8 -2.80967 0.00006 0.00000 0.04654 0.04654 -2.76313 D9 -2.66264 0.00006 0.00000 0.00070 0.00070 -2.66194 D10 0.36758 -0.00006 0.00000 -0.00252 -0.00252 0.36506 D11 0.58838 0.00003 0.00000 0.00105 0.00105 0.58944 D12 -2.66458 -0.00010 0.00000 -0.00217 -0.00217 -2.66675 D13 -2.38258 0.00009 0.00000 0.00215 0.00215 -2.38042 D14 1.12739 0.00013 0.00000 0.00266 0.00266 1.13005 D15 0.65319 -0.00003 0.00000 -0.00089 -0.00088 0.65230 D16 -2.12003 0.00002 0.00000 -0.00038 -0.00038 -2.12041 D17 -2.81908 -0.00010 0.00000 -0.00287 -0.00287 -2.82195 D18 0.38038 -0.00001 0.00000 -0.00193 -0.00193 0.37845 D19 0.66645 -0.00005 0.00000 -0.00234 -0.00234 0.66411 D20 -2.41727 0.00004 0.00000 -0.00141 -0.00141 -2.41868 D21 -3.06893 -0.00009 0.00000 -0.01056 -0.01056 -3.07949 D22 0.07088 -0.00011 0.00000 -0.01278 -0.01278 0.05810 D23 -3.03150 -0.00009 0.00000 0.00223 0.00223 -3.02927 D24 0.16450 -0.00001 0.00000 0.00314 0.00314 0.16764 D25 1.45046 -0.00016 0.00000 -0.12105 -0.12107 1.32939 D26 -2.76735 -0.00004 0.00000 -0.11730 -0.11730 -2.88465 D27 -0.67380 0.00004 0.00000 -0.12099 -0.12099 -0.79478 D28 -2.77586 0.00000 0.00000 -0.00558 -0.00558 -2.78144 D29 -0.68211 -0.00001 0.00000 -0.00556 -0.00556 -0.68766 D30 1.44397 0.00001 0.00000 -0.00564 -0.00564 1.43834 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.197425 0.001800 NO RMS Displacement 0.043407 0.001200 NO Predicted change in Energy=-1.997639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741356 1.162058 -0.411946 2 1 0 -1.109589 1.815475 0.387365 3 6 0 0.050580 1.651487 -1.487994 4 1 0 -0.150392 1.530390 -2.539347 5 6 0 1.167187 2.170679 -0.847436 6 1 0 1.829343 2.961999 -1.151352 7 6 0 1.169200 1.516053 0.416922 8 1 0 1.372012 2.087833 1.329310 9 6 0 -1.507998 -0.100011 -0.567325 10 6 0 1.357954 0.057884 0.611256 11 8 0 -1.340362 -1.019782 -1.333893 12 8 0 -2.527005 -0.097241 0.359808 13 8 0 1.073948 -0.596170 1.590019 14 8 0 1.993243 -0.487861 -0.480075 15 6 0 2.120497 -1.937232 -0.501762 16 1 0 2.943542 -2.097908 -1.204998 17 1 0 2.350510 -2.323883 0.496840 18 1 0 1.174826 -2.345535 -0.878204 19 6 0 -3.356279 -1.288147 0.430665 20 1 0 -2.794457 -2.068905 0.953723 21 1 0 -4.219746 -0.947919 1.011686 22 1 0 -3.640097 -1.616931 -0.574612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096106 0.000000 3 C 1.422879 2.211302 0.000000 4 H 2.238469 3.093053 1.077217 0.000000 5 C 2.202159 2.614309 1.388051 2.237978 0.000000 6 H 3.224129 3.509913 2.234897 2.809873 1.075640 7 C 2.112477 2.298566 2.213223 3.237445 1.423777 8 H 2.890564 2.668293 3.142258 4.194635 2.187931 9 C 1.484823 2.176982 2.518838 2.896580 3.520101 10 C 2.583263 3.037767 2.942049 3.790736 2.574506 11 O 2.443198 3.324856 3.015650 3.061458 4.086990 12 O 2.317321 2.380821 3.621653 4.086878 4.499772 13 O 3.224059 3.468464 3.946316 4.803429 3.688542 14 O 3.194512 3.960477 3.060498 3.592925 2.808052 15 C 4.219463 5.030588 4.258652 4.618776 4.231221 16 H 4.983451 5.854747 4.744184 4.951511 4.637255 17 H 4.747347 5.396161 5.003280 5.507119 4.838225 18 H 4.023973 4.912660 4.196661 4.420226 4.516326 19 C 3.681211 3.831705 4.891768 5.200273 5.835989 20 H 4.064405 4.271762 5.281812 5.669880 6.075596 21 H 4.310212 4.207042 5.589365 5.942348 6.496232 22 H 4.018946 4.371530 5.013773 5.093511 6.126206 6 7 8 9 10 6 H 0.000000 7 C 2.232942 0.000000 8 H 2.669644 1.095681 0.000000 9 C 4.566710 3.278383 4.083913 0.000000 10 C 3.429705 1.483123 2.153252 3.102848 0.000000 11 O 5.092635 3.974131 4.909878 1.209011 3.496553 12 O 5.533563 4.033350 4.573491 1.377664 3.896177 13 O 4.554811 2.417999 2.713058 3.400992 1.210960 14 O 3.518381 2.345063 3.208427 3.523738 1.375657 15 C 4.950677 3.697854 4.484887 4.067635 2.408479 16 H 5.181407 4.340465 5.139344 4.920816 3.234240 17 H 5.561357 4.018331 4.594965 4.578879 2.582841 18 H 5.354710 4.072990 4.956486 3.512345 2.833452 19 C 6.888918 5.323879 5.878906 2.413254 4.905956 20 H 7.149885 5.371280 5.897372 2.800911 4.677930 21 H 7.520483 5.955304 6.370592 3.250508 5.681789 22 H 7.156395 5.824780 6.517010 2.616666 5.402943 11 12 13 14 15 11 O 0.000000 12 O 2.264470 0.000000 13 O 3.815443 3.837865 0.000000 14 O 3.482078 4.614177 2.267626 0.000000 15 C 3.675827 5.072193 2.696157 1.455109 0.000000 16 H 4.419368 6.031432 3.682760 2.005202 1.094422 17 H 4.321435 5.363474 2.410320 2.110208 1.095267 18 H 2.879487 4.504559 3.026975 2.068639 1.096683 19 C 2.692510 1.452919 4.631397 5.485189 5.593372 20 H 2.906585 2.076469 4.187884 5.241903 5.127626 21 H 3.714533 2.003490 5.336796 6.406110 6.593023 22 H 2.494368 2.102753 5.286756 5.746151 5.769951 16 17 18 19 20 16 H 0.000000 17 H 1.816316 0.000000 18 H 1.815619 1.809266 0.000000 19 C 6.558876 5.800393 4.833438 0.000000 20 H 6.130705 5.171502 4.380375 1.094905 0.000000 21 H 7.586097 6.732504 5.884422 1.094950 1.814227 22 H 6.631216 6.126594 4.879192 1.095095 1.804215 21 22 21 H 0.000000 22 H 1.816565 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 -0.411405 1.306936 0.051364 2 1 0 -0.667991 1.815340 0.987920 3 6 0 0.493060 1.867362 -0.893333 4 1 0 0.303809 2.037165 -1.940112 5 6 0 1.670158 1.991318 -0.168239 6 1 0 2.483556 2.684648 -0.289399 7 6 0 1.505770 1.072628 0.906993 8 1 0 1.789448 1.363966 1.924424 9 6 0 -1.405851 0.293273 -0.382526 10 6 0 1.398731 -0.398323 0.750468 11 8 0 -1.399129 -0.436677 -1.346287 12 8 0 -2.431794 0.281116 0.536849 13 8 0 0.962685 -1.193248 1.553202 14 8 0 1.946937 -0.788893 -0.449264 15 6 0 1.787820 -2.188892 -0.812619 16 1 0 2.584003 -2.340558 -1.548044 17 1 0 1.907451 -2.835536 0.063253 18 1 0 0.792109 -2.302720 -1.257946 19 6 0 -3.480434 -0.705202 0.340625 20 1 0 -3.098714 -1.681720 0.656091 21 1 0 -4.277331 -0.346076 1.000094 22 1 0 -3.793027 -0.727494 -0.708671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837171 0.7334839 0.6103258 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 428.7625143130 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005553 -0.000169 -0.004635 Ang= 0.83 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) = -0.150584153610 A.U. after 14 cycles NFock= 13 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 -0.000062431 0.000084001 -0.000018429 2 1 0.000007370 0.000001538 -0.000001187 3 6 -0.000026386 -0.000082100 0.000011634 4 1 -0.000001256 -0.000008395 0.000002235 5 6 -0.000008935 0.000093253 -0.000037776 6 1 0.000000305 0.000008167 0.000004919 7 6 0.000080426 -0.000078500 0.000040403 8 1 -0.000015337 -0.000001034 0.000002256 9 6 0.000049169 -0.000075572 -0.000004733 10 6 -0.000011691 -0.000003552 -0.000012023 11 8 -0.000029325 0.000014342 0.000005564 12 8 -0.000066622 0.000091940 0.000048046 13 8 -0.000002662 -0.000005884 0.000011917 14 8 -0.000002626 0.000009066 0.000013776 15 6 0.000000293 -0.000001740 -0.000001280 16 1 -0.000001205 -0.000001285 -0.000000669 17 1 0.000001627 0.000000609 -0.000001031 18 1 -0.000006704 0.000000913 -0.000001593 19 6 0.000071892 -0.000065555 -0.000059424 20 1 -0.000035574 -0.000008556 -0.000005638 21 1 0.000055816 0.000056375 0.000000052 22 1 0.000003857 -0.000028033 0.000002982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093253 RMS 0.000037037 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 0.000133340 RMS 0.000030200 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 24 26 28 29 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 --- -0.14524 0.00029 0.00083 0.00130 0.00714 Eigenvalues --- 0.01172 0.01501 0.01578 0.01894 0.02832 Eigenvalues --- 0.03325 0.04849 0.05127 0.06008 0.06012 Eigenvalues --- 0.06039 0.06047 0.08097 0.08930 0.09015 Eigenvalues --- 0.09762 0.09823 0.11291 0.11396 0.11876 Eigenvalues --- 0.13014 0.13822 0.14018 0.14324 0.14394 Eigenvalues --- 0.14846 0.14867 0.16286 0.17032 0.18025 Eigenvalues --- 0.18606 0.21597 0.21836 0.23841 0.25869 Eigenvalues --- 0.25893 0.26281 0.26320 0.26735 0.27029 Eigenvalues --- 0.27696 0.27712 0.28471 0.29706 0.36031 Eigenvalues --- 0.36534 0.39561 0.40212 0.50089 0.50400 Eigenvalues --- 0.51977 0.53335 0.82429 0.91403 0.91903 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.37886 0.36235 -0.32504 0.31500 -0.31104 D1 A6 A7 D13 D18 1 0.31034 0.17696 0.17272 0.15579 -0.15200 RFO step: Lambda0=3.073816077D-09 Lambda=-8.24551768D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823369 RMS(Int)= 0.00008172 Iteration 2 RMS(Cart)= 0.00008394 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07134 0.00000 0.00000 -0.00003 -0.00003 2.07131 R2 2.68885 -0.00005 0.00000 -0.00008 -0.00008 2.68877 R3 2.80591 -0.00001 0.00000 0.00000 0.00000 2.80591 R4 2.03565 0.00000 0.00000 0.00000 0.00000 2.03564 R5 2.62304 0.00004 0.00000 0.00002 0.00002 2.62305 R6 2.03267 0.00000 0.00000 -0.00001 -0.00001 2.03265 R7 2.69055 0.00008 0.00000 0.00015 0.00015 2.69070 R8 2.07054 0.00000 0.00000 -0.00001 -0.00001 2.07053 R9 2.80270 0.00000 0.00000 0.00003 0.00003 2.80272 R10 2.28470 -0.00002 0.00000 0.00003 0.00003 2.28473 R11 2.60341 -0.00003 0.00000 -0.00003 -0.00003 2.60337 R12 2.28838 0.00001 0.00000 0.00002 0.00002 2.28840 R13 2.59962 -0.00001 0.00000 -0.00006 -0.00006 2.59956 R14 2.74562 -0.00002 0.00000 0.00006 0.00006 2.74568 R15 2.74976 0.00000 0.00000 0.00003 0.00003 2.74979 R16 2.06816 0.00000 0.00000 0.00000 0.00000 2.06815 R17 2.06976 0.00000 0.00000 -0.00003 -0.00003 2.06972 R18 2.07243 0.00001 0.00000 0.00005 0.00005 2.07248 R19 2.06907 -0.00001 0.00000 -0.00006 -0.00006 2.06901 R20 2.06916 -0.00003 0.00000 -0.00004 -0.00004 2.06911 R21 2.06943 0.00000 0.00000 0.00013 0.00013 2.06956 A1 2.13342 0.00001 0.00000 -0.00003 -0.00003 2.13338 A2 1.99276 0.00003 0.00000 0.00018 0.00018 1.99294 A3 2.09509 -0.00003 0.00000 -0.00005 -0.00005 2.09504 A4 2.20879 0.00000 0.00000 0.00000 0.00000 2.20878 A5 1.80020 0.00001 0.00000 0.00001 0.00001 1.80021 A6 2.26859 0.00000 0.00000 -0.00002 -0.00002 2.26858 A7 2.26529 0.00001 0.00000 0.00010 0.00010 2.26539 A8 1.81210 -0.00001 0.00000 -0.00011 -0.00011 1.81199 A9 2.19973 0.00001 0.00000 0.00001 0.00001 2.19974 A10 2.09416 0.00000 0.00000 -0.00001 -0.00001 2.09415 A11 2.17558 0.00001 0.00000 0.00006 0.00006 2.17564 A12 1.96103 0.00000 0.00000 0.00004 0.00004 1.96106 A13 2.26711 0.00002 0.00000 0.00001 0.00001 2.26711 A14 1.88575 -0.00001 0.00000 -0.00003 -0.00003 1.88572 A15 2.13032 -0.00002 0.00000 0.00002 0.00002 2.13035 A16 2.22318 0.00000 0.00000 -0.00005 -0.00005 2.22313 A17 1.92289 0.00000 0.00000 0.00002 0.00002 1.92291 A18 2.13559 0.00000 0.00000 0.00004 0.00004 2.13562 A19 2.04131 -0.00013 0.00000 -0.00002 -0.00002 2.04130 A20 2.03461 0.00000 0.00000 -0.00008 -0.00008 2.03452 A21 1.79423 0.00000 0.00000 -0.00009 -0.00009 1.79414 A22 1.93521 0.00000 0.00000 -0.00013 -0.00013 1.93509 A23 1.87606 -0.00001 0.00000 0.00013 0.00013 1.87619 A24 1.95637 0.00000 0.00000 0.00006 0.00006 1.95643 A25 1.95332 0.00000 0.00000 -0.00001 -0.00001 1.95331 A26 1.94187 0.00000 0.00000 0.00003 0.00003 1.94190 A27 1.89116 0.00006 0.00000 -0.00114 -0.00114 1.89002 A28 1.79393 -0.00013 0.00000 -0.00014 -0.00014 1.79379 A29 1.92756 0.00005 0.00000 0.00120 0.00120 1.92877 A30 1.95274 0.00001 0.00000 -0.00002 -0.00002 1.95272 A31 1.93632 -0.00002 0.00000 -0.00004 -0.00004 1.93628 A32 1.95630 0.00003 0.00000 0.00011 0.00011 1.95641 D1 -2.19727 0.00001 0.00000 0.00006 0.00006 -2.19721 D2 1.04902 0.00001 0.00000 0.00015 0.00015 1.04917 D3 0.55187 0.00004 0.00000 0.00041 0.00041 0.55227 D4 -2.48503 0.00003 0.00000 0.00050 0.00050 -2.48453 D5 -3.12120 0.00000 0.00000 0.00093 0.00093 -3.12027 D6 0.01597 0.00002 0.00000 0.00126 0.00126 0.01723 D7 0.38289 -0.00001 0.00000 0.00065 0.00065 0.38354 D8 -2.76313 0.00000 0.00000 0.00098 0.00098 -2.76215 D9 -2.66194 0.00002 0.00000 0.00037 0.00037 -2.66157 D10 0.36506 0.00006 0.00000 0.00032 0.00032 0.36538 D11 0.58944 0.00001 0.00000 0.00046 0.00046 0.58989 D12 -2.66675 0.00005 0.00000 0.00041 0.00041 -2.66634 D13 -2.38042 -0.00002 0.00000 -0.00011 -0.00011 -2.38054 D14 1.13005 -0.00005 0.00000 -0.00040 -0.00040 1.12965 D15 0.65230 0.00002 0.00000 -0.00015 -0.00015 0.65215 D16 -2.12041 -0.00001 0.00000 -0.00043 -0.00043 -2.12084 D17 -2.82195 0.00001 0.00000 0.00031 0.00031 -2.82164 D18 0.37845 0.00000 0.00000 0.00015 0.00015 0.37860 D19 0.66411 -0.00001 0.00000 0.00005 0.00005 0.66416 D20 -2.41868 -0.00002 0.00000 -0.00011 -0.00011 -2.41879 D21 -3.07949 0.00002 0.00000 0.00161 0.00161 -3.07788 D22 0.05810 0.00003 0.00000 0.00191 0.00191 0.06000 D23 -3.02927 0.00002 0.00000 0.00114 0.00114 -3.02813 D24 0.16764 0.00001 0.00000 0.00099 0.00099 0.16863 D25 1.32939 0.00003 0.00000 0.01950 0.01950 1.34889 D26 -2.88465 0.00000 0.00000 0.01891 0.01891 -2.86573 D27 -0.79478 -0.00001 0.00000 0.01953 0.01954 -0.77525 D28 -2.78144 0.00000 0.00000 -0.00306 -0.00306 -2.78450 D29 -0.68766 0.00000 0.00000 -0.00310 -0.00310 -0.69077 D30 1.43834 0.00000 0.00000 -0.00306 -0.00306 1.43528 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.038160 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-4.107373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741162 1.162608 -0.411141 2 1 0 -1.109365 1.815779 0.388365 3 6 0 0.050628 1.652406 -1.487073 4 1 0 -0.150447 1.531645 -2.538444 5 6 0 1.167344 2.171328 -0.846471 6 1 0 1.829360 2.962924 -1.149948 7 6 0 1.169626 1.515791 0.417502 8 1 0 1.372659 2.086941 1.330228 9 6 0 -1.507338 -0.099716 -0.566744 10 6 0 1.358040 0.057432 0.610846 11 8 0 -1.338962 -1.019605 -1.333030 12 8 0 -2.527156 -0.096829 0.359470 13 8 0 1.073900 -0.597172 1.589215 14 8 0 1.992947 -0.487776 -0.480937 15 6 0 2.118452 -1.937292 -0.504168 16 1 0 2.939351 -2.098247 -1.209842 17 1 0 2.350840 -2.324892 0.493496 18 1 0 1.171290 -2.344322 -0.878300 19 6 0 -3.354927 -1.288752 0.431458 20 1 0 -2.799381 -2.060664 0.973916 21 1 0 -4.228468 -0.943292 0.993997 22 1 0 -3.621670 -1.631963 -0.573747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096091 0.000000 3 C 1.422836 2.211231 0.000000 4 H 2.238426 3.092971 1.077217 0.000000 5 C 2.202141 2.614315 1.388059 2.237977 0.000000 6 H 3.224059 3.509765 2.234950 2.810003 1.075633 7 C 2.112462 2.298835 2.213194 3.237354 1.423855 8 H 2.890501 2.668535 3.142256 4.194619 2.187988 9 C 1.484823 2.177093 2.518768 2.896565 3.519916 10 C 2.583122 3.037988 2.941858 3.790364 2.574625 11 O 2.443215 3.324953 3.015681 3.061775 4.086608 12 O 2.317283 2.380974 3.621397 4.086390 4.499796 13 O 3.223771 3.468576 3.946040 4.802963 3.688616 14 O 3.194369 3.960605 3.060277 3.592428 2.808215 15 C 4.218463 5.030006 4.257691 4.617326 4.231139 16 H 4.981694 5.853714 4.742254 4.948550 4.636951 17 H 4.747789 5.397150 5.003252 5.506539 4.838613 18 H 4.021724 4.910424 4.195273 4.418844 4.515764 19 C 3.681155 3.831777 4.891725 5.200351 5.835768 20 H 4.067448 4.269173 5.288280 5.679631 6.079348 21 H 4.309353 4.208094 5.586055 5.935798 6.496381 22 H 4.016640 4.373129 5.010690 5.090956 6.121606 6 7 8 9 10 6 H 0.000000 7 C 2.233012 0.000000 8 H 2.669680 1.095675 0.000000 9 C 4.566557 3.277916 4.083424 0.000000 10 C 3.429931 1.483136 2.153285 3.101903 0.000000 11 O 5.092379 3.973110 4.908815 1.209025 3.494636 12 O 5.533504 4.033622 4.573815 1.377646 3.896374 13 O 4.554999 2.417992 2.713078 3.399767 1.210970 14 O 3.518760 2.345065 3.208464 3.522776 1.375626 15 C 4.951033 3.697773 4.485050 4.065336 2.408403 16 H 5.181807 4.340673 5.140260 4.917392 3.234563 17 H 5.561821 4.018941 4.595784 4.578325 2.583581 18 H 5.354784 4.071802 4.955223 3.508614 2.832110 19 C 6.888717 5.323272 5.878194 2.413255 4.904737 20 H 7.153494 5.371558 5.893684 2.808617 4.679989 21 H 7.520126 5.959769 6.377145 3.248396 5.688349 22 H 7.152533 5.817856 6.511428 2.611174 5.390253 11 12 13 14 15 11 O 0.000000 12 O 2.264481 0.000000 13 O 3.813118 3.837997 0.000000 14 O 3.480018 4.614159 2.267630 0.000000 15 C 3.671904 5.070982 2.696158 1.455125 0.000000 16 H 4.413911 6.029188 3.683457 2.005143 1.094420 17 H 4.319099 5.364426 2.411679 2.110119 1.095250 18 H 2.874547 4.501311 3.025005 2.068763 1.096707 19 C 2.692577 1.452951 4.629600 5.483957 5.590517 20 H 2.922093 2.075644 4.186013 5.249475 5.136637 21 H 3.710811 2.003393 5.346886 6.410065 6.596660 22 H 2.482387 2.103685 5.272341 5.730769 5.748659 16 17 18 19 20 16 H 0.000000 17 H 1.816335 0.000000 18 H 1.815630 1.809293 0.000000 19 C 6.554928 5.799415 4.828699 0.000000 20 H 6.140297 5.179323 4.390603 1.094871 0.000000 21 H 7.587387 6.741410 5.884366 1.094927 1.814170 22 H 6.608255 6.106557 4.855170 1.095164 1.804219 21 22 21 H 0.000000 22 H 1.816671 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 -0.410576 1.307495 0.050922 2 1 0 -0.667201 1.816614 0.987061 3 6 0 0.494395 1.866921 -0.893818 4 1 0 0.305515 2.036202 -1.940749 5 6 0 1.671393 1.990636 -0.168506 6 1 0 2.485098 2.683612 -0.289568 7 6 0 1.506290 1.072195 0.906933 8 1 0 1.789899 1.363602 1.924357 9 6 0 -1.405016 0.293675 -0.382617 10 6 0 1.398179 -0.398725 0.750734 11 8 0 -1.397697 -0.437495 -1.345466 12 8 0 -2.431986 0.283396 0.535607 13 8 0 0.961243 -1.193082 1.553562 14 8 0 1.946285 -0.790003 -0.448778 15 6 0 1.784840 -2.189684 -0.812392 16 1 0 2.579079 -2.341725 -1.549836 17 1 0 1.906033 -2.836739 0.062939 18 1 0 0.787922 -2.302426 -1.255347 19 6 0 -3.479851 -0.704076 0.340814 20 1 0 -3.103742 -1.675346 0.678332 21 1 0 -4.285037 -0.332643 0.983137 22 1 0 -3.778246 -0.744313 -0.712146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837070 0.7338641 0.6105385 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 428.7914435230 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 0.000096 0.000272 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) = -0.150584647815 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 -0.000041936 0.000041887 0.000007259 2 1 0.000001684 -0.000004372 0.000002272 3 6 -0.000000208 -0.000046192 -0.000033182 4 1 -0.000002420 -0.000001950 -0.000000197 5 6 -0.000007553 0.000046838 0.000019401 6 1 0.000003296 -0.000000531 0.000001489 7 6 0.000053969 -0.000030754 0.000003675 8 1 -0.000011155 -0.000000855 0.000000133 9 6 0.000023902 -0.000023526 -0.000003444 10 6 -0.000011442 0.000006224 0.000000221 11 8 -0.000005983 0.000005264 0.000003459 12 8 -0.000015907 0.000016322 0.000009759 13 8 0.000000630 -0.000000289 0.000002766 14 8 -0.000002506 -0.000000982 -0.000001258 15 6 -0.000000363 0.000000514 0.000001383 16 1 -0.000000131 -0.000000453 -0.000000017 17 1 0.000000698 0.000000382 -0.000000681 18 1 -0.000003145 0.000000618 -0.000002150 19 6 0.000016445 -0.000012765 -0.000008614 20 1 -0.000007919 -0.000002354 -0.000001166 21 1 0.000010267 0.000011686 0.000000283 22 1 -0.000000222 -0.000004712 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053969 RMS 0.000015740 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 0.000037203 RMS 0.000009875 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 24 26 28 29 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 --- -0.14518 0.00033 0.00084 0.00128 0.00710 Eigenvalues --- 0.01169 0.01495 0.01572 0.01894 0.02832 Eigenvalues --- 0.03325 0.04848 0.05127 0.06009 0.06012 Eigenvalues --- 0.06039 0.06047 0.08088 0.08930 0.09015 Eigenvalues --- 0.09760 0.09823 0.11291 0.11396 0.11878 Eigenvalues --- 0.13012 0.13821 0.14013 0.14325 0.14397 Eigenvalues --- 0.14853 0.14870 0.16253 0.17033 0.18025 Eigenvalues --- 0.18638 0.21599 0.21839 0.23837 0.25869 Eigenvalues --- 0.25894 0.26281 0.26320 0.26735 0.27029 Eigenvalues --- 0.27696 0.27712 0.28474 0.29702 0.36031 Eigenvalues --- 0.36534 0.39563 0.40211 0.50091 0.50403 Eigenvalues --- 0.51999 0.53323 0.82426 0.91403 0.91903 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37891 -0.36242 0.32503 -0.31496 0.31098 D1 A6 A7 D13 D18 1 -0.31033 -0.17691 -0.17270 -0.15578 0.15213 RFO step: Lambda0=2.123669282D-09 Lambda=-8.17977526D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213063 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000488 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 2.07131 0.00000 0.00000 -0.00003 -0.00003 2.07128 R2 2.68877 0.00001 0.00000 0.00009 0.00009 2.68886 R3 2.80591 0.00000 0.00000 0.00000 0.00000 2.80591 R4 2.03564 0.00000 0.00000 -0.00001 -0.00001 2.03563 R5 2.62305 0.00004 0.00000 0.00002 0.00002 2.62307 R6 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 R7 2.69070 0.00002 0.00000 0.00007 0.00007 2.69077 R8 2.07053 0.00000 0.00000 -0.00002 -0.00002 2.07051 R9 2.80272 -0.00001 0.00000 -0.00002 -0.00002 2.80270 R10 2.28473 -0.00001 0.00000 0.00000 0.00000 2.28473 R11 2.60337 0.00000 0.00000 0.00001 0.00001 2.60339 R12 2.28840 0.00000 0.00000 0.00001 0.00001 2.28841 R13 2.59956 0.00000 0.00000 0.00000 0.00000 2.59955 R14 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R15 2.74979 0.00000 0.00000 0.00001 0.00001 2.74979 R16 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 R17 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R18 2.07248 0.00000 0.00000 0.00003 0.00003 2.07250 R19 2.06901 0.00000 0.00000 -0.00002 -0.00002 2.06899 R20 2.06911 0.00000 0.00000 -0.00001 -0.00001 2.06911 R21 2.06956 0.00000 0.00000 0.00004 0.00004 2.06960 A1 2.13338 0.00001 0.00000 0.00002 0.00002 2.13341 A2 1.99294 0.00001 0.00000 0.00007 0.00007 1.99301 A3 2.09504 -0.00001 0.00000 -0.00006 -0.00006 2.09498 A4 2.20878 0.00000 0.00000 -0.00001 -0.00001 2.20877 A5 1.80021 0.00000 0.00000 -0.00006 -0.00006 1.80016 A6 2.26858 0.00000 0.00000 0.00008 0.00008 2.26866 A7 2.26539 0.00000 0.00000 0.00006 0.00006 2.26544 A8 1.81199 0.00000 0.00000 -0.00006 -0.00006 1.81193 A9 2.19974 0.00000 0.00000 0.00003 0.00003 2.19977 A10 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A11 2.17564 0.00000 0.00000 0.00003 0.00003 2.17566 A12 1.96106 0.00000 0.00000 0.00006 0.00006 1.96113 A13 2.26711 0.00001 0.00000 0.00005 0.00005 2.26717 A14 1.88572 0.00000 0.00000 -0.00004 -0.00004 1.88568 A15 2.13035 0.00000 0.00000 -0.00002 -0.00002 2.13033 A16 2.22313 0.00000 0.00000 -0.00006 -0.00006 2.22308 A17 1.92291 0.00000 0.00000 0.00005 0.00005 1.92296 A18 2.13562 0.00000 0.00000 0.00001 0.00001 2.13563 A19 2.04130 -0.00002 0.00000 0.00000 0.00000 2.04130 A20 2.03452 0.00000 0.00000 -0.00001 -0.00001 2.03451 A21 1.79414 0.00000 0.00000 0.00001 0.00001 1.79415 A22 1.93509 0.00000 0.00000 0.00002 0.00002 1.93511 A23 1.87619 0.00000 0.00000 -0.00007 -0.00007 1.87612 A24 1.95643 0.00000 0.00000 -0.00001 -0.00001 1.95642 A25 1.95331 0.00000 0.00000 0.00001 0.00001 1.95331 A26 1.94190 0.00000 0.00000 0.00003 0.00003 1.94194 A27 1.89002 0.00001 0.00000 -0.00025 -0.00025 1.88977 A28 1.79379 -0.00003 0.00000 -0.00004 -0.00004 1.79375 A29 1.92877 0.00001 0.00000 0.00027 0.00027 1.92904 A30 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A31 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 A32 1.95641 0.00001 0.00000 0.00002 0.00002 1.95642 D1 -2.19721 0.00001 0.00000 0.00018 0.00018 -2.19703 D2 1.04917 0.00000 0.00000 0.00001 0.00001 1.04918 D3 0.55227 0.00002 0.00000 0.00030 0.00030 0.55257 D4 -2.48453 0.00001 0.00000 0.00013 0.00013 -2.48440 D5 -3.12027 0.00000 0.00000 0.00022 0.00022 -3.12005 D6 0.01723 0.00001 0.00000 0.00025 0.00025 0.01748 D7 0.38354 -0.00001 0.00000 0.00012 0.00012 0.38366 D8 -2.76215 0.00000 0.00000 0.00015 0.00015 -2.76200 D9 -2.66157 0.00000 0.00000 -0.00002 -0.00002 -2.66159 D10 0.36538 0.00003 0.00000 0.00026 0.00026 0.36563 D11 0.58989 0.00000 0.00000 -0.00019 -0.00019 0.58970 D12 -2.66634 0.00003 0.00000 0.00008 0.00008 -2.66626 D13 -2.38054 -0.00001 0.00000 0.00000 0.00000 -2.38054 D14 1.12965 -0.00003 0.00000 -0.00032 -0.00032 1.12934 D15 0.65215 0.00001 0.00000 0.00027 0.00027 0.65242 D16 -2.12084 0.00000 0.00000 -0.00005 -0.00005 -2.12089 D17 -2.82164 0.00001 0.00000 -0.00033 -0.00033 -2.82197 D18 0.37860 0.00000 0.00000 -0.00046 -0.00046 0.37813 D19 0.66416 -0.00001 0.00000 -0.00061 -0.00061 0.66355 D20 -2.41879 -0.00002 0.00000 -0.00074 -0.00074 -2.41953 D21 -3.07788 0.00000 0.00000 0.00030 0.00030 -3.07758 D22 0.06000 0.00000 0.00000 0.00033 0.00033 0.06033 D23 -3.02813 0.00001 0.00000 0.00061 0.00061 -3.02753 D24 0.16863 0.00000 0.00000 0.00048 0.00048 0.16911 D25 1.34889 0.00001 0.00000 0.00457 0.00457 1.35347 D26 -2.86573 0.00000 0.00000 0.00444 0.00444 -2.86129 D27 -0.77525 0.00000 0.00000 0.00457 0.00457 -0.77068 D28 -2.78450 0.00000 0.00000 0.00017 0.00017 -2.78432 D29 -0.69077 0.00000 0.00000 0.00018 0.00018 -0.69058 D30 1.43528 0.00000 0.00000 0.00019 0.00019 1.43547 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009273 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-3.983704D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740944 1.162757 -0.410979 2 1 0 -1.109340 1.815939 0.388409 3 6 0 0.050914 1.652563 -1.486917 4 1 0 -0.150117 1.531774 -2.538287 5 6 0 1.167463 2.171705 -0.846184 6 1 0 1.829452 2.963342 -1.149583 7 6 0 1.169771 1.515962 0.417727 8 1 0 1.372576 2.087022 1.330551 9 6 0 -1.506761 -0.099789 -0.566550 10 6 0 1.358127 0.057582 0.610882 11 8 0 -1.337989 -1.019818 -1.332581 12 8 0 -2.526856 -0.096911 0.359369 13 8 0 1.074260 -0.597021 1.589336 14 8 0 1.992435 -0.487688 -0.481215 15 6 0 2.117044 -1.937278 -0.504891 16 1 0 2.937791 -2.098539 -1.210667 17 1 0 2.349253 -2.325344 0.492633 18 1 0 1.169571 -2.343543 -0.879108 19 6 0 -3.354145 -1.289150 0.431667 20 1 0 -2.800092 -2.058848 0.978760 21 1 0 -4.230092 -0.942541 0.989730 22 1 0 -3.616763 -1.635845 -0.573453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096077 0.000000 3 C 1.422881 2.211273 0.000000 4 H 2.238457 3.092962 1.077210 0.000000 5 C 2.202134 2.614311 1.388067 2.238022 0.000000 6 H 3.224063 3.509766 2.234981 2.810086 1.075626 7 C 2.112425 2.298955 2.213182 3.237341 1.423894 8 H 2.890356 2.668525 3.142240 4.194615 2.188016 9 C 1.484823 2.177132 2.518762 2.896589 3.519851 10 C 2.582966 3.038044 2.941689 3.790159 2.574667 11 O 2.443245 3.324997 3.015707 3.061925 4.086525 12 O 2.317258 2.381006 3.621371 4.086308 4.499774 13 O 3.223825 3.468820 3.946036 4.802930 3.688670 14 O 3.193786 3.960298 3.059677 3.591699 2.808230 15 C 4.217479 5.029332 4.256786 4.616171 4.231067 16 H 4.980828 5.853158 4.741429 4.947415 4.637014 17 H 4.746860 5.396569 5.002472 5.505514 4.838647 18 H 4.020367 4.909310 4.194006 4.417299 4.515369 19 C 3.681130 3.831788 4.891734 5.200388 5.835697 20 H 4.068194 4.268621 5.289836 5.681950 6.080254 21 H 4.309109 4.208312 5.585281 5.934251 6.496361 22 H 4.016081 4.373461 5.009980 5.090385 6.120510 6 7 8 9 10 6 H 0.000000 7 C 2.233058 0.000000 8 H 2.669782 1.095667 0.000000 9 C 4.566511 3.277694 4.083100 0.000000 10 C 3.429990 1.483125 2.153313 3.101401 0.000000 11 O 5.092322 3.972735 4.908348 1.209025 3.493834 12 O 5.533490 4.033587 4.573655 1.377654 3.896180 13 O 4.555017 2.417951 2.712941 3.399522 1.210973 14 O 3.518933 2.345099 3.208715 3.521664 1.375625 15 C 4.951203 3.697758 4.485316 4.063512 2.408395 16 H 5.182161 4.340758 5.140681 4.915682 3.234538 17 H 5.562128 4.019007 4.596191 4.576440 2.583534 18 H 5.354590 4.071555 4.955169 3.506405 2.832141 19 C 6.888666 5.323032 5.877790 2.413264 4.904213 20 H 7.154364 5.371577 5.892635 2.810445 4.680320 21 H 7.520018 5.960701 6.378424 3.247888 5.689637 22 H 7.151623 5.816119 6.509874 2.609909 5.387010 11 12 13 14 15 11 O 0.000000 12 O 2.264478 0.000000 13 O 3.812519 3.838095 0.000000 14 O 3.478464 4.613381 2.267638 0.000000 15 C 3.669340 5.069488 2.696196 1.455128 0.000000 16 H 4.411439 6.027761 3.683384 2.005153 1.094418 17 H 4.316429 5.362846 2.411527 2.110136 1.095249 18 H 2.871540 4.499417 3.025332 2.068724 1.096721 19 C 2.692582 1.452952 4.629256 5.482847 5.588481 20 H 2.925684 2.075452 4.185731 5.250561 5.137532 21 H 3.709901 2.003362 5.349305 6.410181 6.596176 22 H 2.479633 2.103895 5.269014 5.726245 5.742135 16 17 18 19 20 16 H 0.000000 17 H 1.816328 0.000000 18 H 1.815644 1.809324 0.000000 19 C 6.552925 5.797082 4.826373 0.000000 20 H 6.141537 5.179102 4.392146 1.094861 0.000000 21 H 7.586609 6.741442 5.883173 1.094923 1.814156 22 H 6.601690 6.099615 4.848015 1.095185 1.804231 21 22 21 H 0.000000 22 H 1.816696 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 -0.409841 1.307781 0.050670 2 1 0 -0.666419 1.817376 0.986547 3 6 0 0.495484 1.866488 -0.894224 4 1 0 0.306743 2.035514 -1.941214 5 6 0 1.672405 1.990060 -0.168747 6 1 0 2.486427 2.682634 -0.289913 7 6 0 1.506829 1.071829 0.906852 8 1 0 1.790315 1.363336 1.924272 9 6 0 -1.404455 0.294022 -0.382614 10 6 0 1.397954 -0.399050 0.750897 11 8 0 -1.397120 -0.437705 -1.345039 12 8 0 -2.431711 0.284627 0.535312 13 8 0 0.960886 -1.193032 1.554028 14 8 0 1.945302 -0.790813 -0.448801 15 6 0 1.782309 -2.190312 -0.812439 16 1 0 2.576281 -2.343191 -1.549994 17 1 0 1.902912 -2.837542 0.062842 18 1 0 0.785192 -2.301893 -1.255276 19 6 0 -3.479648 -0.702867 0.341011 20 1 0 -3.105182 -1.672889 0.683871 21 1 0 -4.286661 -0.328244 0.979168 22 1 0 -3.774692 -0.747427 -0.712742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836603 0.7340961 0.6107100 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 428.8103856851 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000005 0.000228 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584695045 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000002609 0.000025805 -0.000011851 2 1 -0.000001481 -0.000002502 0.000000542 3 6 -0.000010171 -0.000015339 -0.000004193 4 1 0.000000800 -0.000001357 0.000000518 5 6 -0.000006390 0.000002637 0.000015871 6 1 0.000001701 0.000000283 0.000002875 7 6 0.000018312 -0.000002629 -0.000011481 8 1 -0.000004714 -0.000000847 0.000000949 9 6 0.000009978 -0.000007330 0.000010338 10 6 -0.000004161 0.000000770 -0.000002512 11 8 0.000001376 0.000001752 -0.000001997 12 8 0.000000541 0.000001405 -0.000003744 13 8 0.000001043 -0.000001022 0.000003682 14 8 -0.000000842 -0.000000336 0.000001658 15 6 0.000000771 0.000000172 -0.000000023 16 1 -0.000000260 -0.000000832 -0.000000137 17 1 0.000000423 0.000000489 -0.000000454 18 1 -0.000002295 0.000000634 -0.000001388 19 6 -0.000000005 -0.000000800 0.000001125 20 1 -0.000000824 -0.000001403 -0.000000274 21 1 -0.000000569 0.000000128 0.000000373 22 1 -0.000000624 0.000000321 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025805 RMS 0.000005947 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 0.000013256 RMS 0.000004307 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 24 26 28 29 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 --- -0.14513 0.00047 0.00087 0.00125 0.00693 Eigenvalues --- 0.01167 0.01486 0.01565 0.01892 0.02832 Eigenvalues --- 0.03325 0.04848 0.05127 0.06009 0.06012 Eigenvalues --- 0.06039 0.06047 0.08072 0.08930 0.09015 Eigenvalues --- 0.09756 0.09822 0.11291 0.11397 0.11877 Eigenvalues --- 0.13010 0.13817 0.14006 0.14325 0.14398 Eigenvalues --- 0.14856 0.14873 0.16202 0.17035 0.18025 Eigenvalues --- 0.18666 0.21601 0.21843 0.23831 0.25869 Eigenvalues --- 0.25894 0.26280 0.26320 0.26735 0.27028 Eigenvalues --- 0.27696 0.27712 0.28477 0.29697 0.36031 Eigenvalues --- 0.36534 0.39565 0.40211 0.50094 0.50406 Eigenvalues --- 0.52018 0.53307 0.82423 0.91403 0.91903 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 0.37888 0.36256 -0.32500 0.31486 -0.31097 D1 A6 A7 D13 D18 1 0.31036 0.17687 0.17269 0.15573 -0.15208 RFO step: Lambda0=1.427732932D-12 Lambda=-1.66475554D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091884 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R2 2.68886 -0.00001 0.00000 -0.00002 -0.00002 2.68883 R3 2.80591 0.00000 0.00000 0.00002 0.00002 2.80593 R4 2.03563 0.00000 0.00000 -0.00001 -0.00001 2.03562 R5 2.62307 0.00001 0.00000 0.00001 0.00001 2.62308 R6 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R7 2.69077 -0.00001 0.00000 -0.00002 -0.00002 2.69075 R8 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R9 2.80270 0.00000 0.00000 0.00001 0.00001 2.80271 R10 2.28473 0.00000 0.00000 0.00001 0.00001 2.28473 R11 2.60339 0.00000 0.00000 -0.00001 -0.00001 2.60337 R12 2.28841 0.00000 0.00000 0.00001 0.00001 2.28841 R13 2.59955 0.00000 0.00000 -0.00001 -0.00001 2.59954 R14 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R15 2.74979 0.00000 0.00000 0.00001 0.00001 2.74980 R16 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 R17 2.06972 0.00000 0.00000 -0.00001 -0.00001 2.06971 R18 2.07250 0.00000 0.00000 0.00002 0.00002 2.07253 R19 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R20 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R21 2.06960 0.00000 0.00000 0.00001 0.00001 2.06961 A1 2.13341 0.00000 0.00000 0.00001 0.00001 2.13342 A2 1.99301 0.00000 0.00000 -0.00001 -0.00001 1.99300 A3 2.09498 0.00000 0.00000 0.00002 0.00002 2.09500 A4 2.20877 0.00001 0.00000 0.00003 0.00003 2.20880 A5 1.80016 -0.00001 0.00000 -0.00003 -0.00003 1.80013 A6 2.26866 0.00000 0.00000 -0.00001 -0.00001 2.26865 A7 2.26544 0.00001 0.00000 0.00002 0.00002 2.26546 A8 1.81193 0.00000 0.00000 0.00001 0.00001 1.81194 A9 2.19977 0.00000 0.00000 -0.00003 -0.00003 2.19974 A10 2.09415 0.00000 0.00000 0.00001 0.00001 2.09416 A11 2.17566 0.00000 0.00000 0.00002 0.00002 2.17568 A12 1.96113 0.00000 0.00000 0.00000 0.00000 1.96113 A13 2.26717 0.00000 0.00000 -0.00002 -0.00002 2.26715 A14 1.88568 0.00000 0.00000 0.00001 0.00001 1.88569 A15 2.13033 0.00000 0.00000 0.00001 0.00001 2.13034 A16 2.22308 0.00000 0.00000 -0.00004 -0.00004 2.22303 A17 1.92296 0.00000 0.00000 0.00003 0.00003 1.92299 A18 2.13563 0.00000 0.00000 0.00002 0.00002 2.13565 A19 2.04130 0.00000 0.00000 0.00004 0.00004 2.04134 A20 2.03451 0.00000 0.00000 -0.00001 -0.00001 2.03450 A21 1.79415 0.00000 0.00000 0.00000 0.00000 1.79415 A22 1.93511 0.00000 0.00000 -0.00001 -0.00001 1.93510 A23 1.87612 0.00000 0.00000 -0.00003 -0.00003 1.87608 A24 1.95642 0.00000 0.00000 0.00000 0.00000 1.95643 A25 1.95331 0.00000 0.00000 0.00000 0.00000 1.95331 A26 1.94194 0.00000 0.00000 0.00003 0.00003 1.94196 A27 1.88977 0.00000 0.00000 -0.00007 -0.00007 1.88970 A28 1.79375 0.00000 0.00000 0.00003 0.00003 1.79379 A29 1.92904 0.00000 0.00000 0.00005 0.00005 1.92909 A30 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A31 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 A32 1.95642 0.00000 0.00000 -0.00002 -0.00002 1.95641 D1 -2.19703 0.00000 0.00000 0.00002 0.00002 -2.19702 D2 1.04918 0.00001 0.00000 0.00009 0.00009 1.04927 D3 0.55257 0.00001 0.00000 0.00008 0.00008 0.55266 D4 -2.48440 0.00001 0.00000 0.00016 0.00016 -2.48424 D5 -3.12005 0.00000 0.00000 0.00066 0.00066 -3.11939 D6 0.01748 0.00001 0.00000 0.00068 0.00068 0.01817 D7 0.38366 0.00000 0.00000 0.00059 0.00059 0.38425 D8 -2.76200 0.00000 0.00000 0.00062 0.00062 -2.76138 D9 -2.66159 0.00000 0.00000 0.00010 0.00010 -2.66150 D10 0.36563 0.00001 0.00000 0.00006 0.00006 0.36569 D11 0.58970 0.00000 0.00000 0.00017 0.00017 0.58987 D12 -2.66626 0.00001 0.00000 0.00013 0.00013 -2.66612 D13 -2.38054 -0.00001 0.00000 -0.00001 -0.00001 -2.38055 D14 1.12934 -0.00001 0.00000 -0.00012 -0.00012 1.12921 D15 0.65242 0.00000 0.00000 -0.00004 -0.00004 0.65238 D16 -2.12089 0.00000 0.00000 -0.00016 -0.00016 -2.12105 D17 -2.82197 0.00000 0.00000 -0.00021 -0.00021 -2.82219 D18 0.37813 0.00000 0.00000 -0.00026 -0.00026 0.37787 D19 0.66355 0.00000 0.00000 -0.00032 -0.00032 0.66323 D20 -2.41953 -0.00001 0.00000 -0.00037 -0.00037 -2.41990 D21 -3.07758 0.00000 0.00000 -0.00008 -0.00008 -3.07766 D22 0.06033 0.00000 0.00000 -0.00006 -0.00006 0.06028 D23 -3.02753 0.00001 0.00000 0.00054 0.00054 -3.02699 D24 0.16911 0.00000 0.00000 0.00050 0.00050 0.16961 D25 1.35347 0.00000 0.00000 0.00117 0.00117 1.35463 D26 -2.86129 0.00000 0.00000 0.00115 0.00115 -2.86014 D27 -0.77068 0.00000 0.00000 0.00118 0.00118 -0.76951 D28 -2.78432 0.00000 0.00000 -0.00034 -0.00034 -2.78467 D29 -0.69058 0.00000 0.00000 -0.00034 -0.00034 -0.69092 D30 1.43547 0.00000 0.00000 -0.00033 -0.00033 1.43514 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003400 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-8.323057D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740758 1.162701 -0.410822 2 1 0 -1.109298 1.815873 0.388507 3 6 0 0.050988 1.652563 -1.486801 4 1 0 -0.149999 1.531653 -2.538162 5 6 0 1.167473 2.171885 -0.846090 6 1 0 1.829315 2.963655 -1.149470 7 6 0 1.169933 1.516140 0.417808 8 1 0 1.372677 2.087215 1.330636 9 6 0 -1.506252 -0.100073 -0.566210 10 6 0 1.358390 0.057768 0.610968 11 8 0 -1.336886 -1.020410 -1.331744 12 8 0 -2.526843 -0.096965 0.359151 13 8 0 1.074814 -0.596761 1.589559 14 8 0 1.992331 -0.487573 -0.481300 15 6 0 2.116323 -1.937215 -0.505229 16 1 0 2.936670 -2.098729 -1.211408 17 1 0 2.348830 -2.325502 0.492135 18 1 0 1.168485 -2.343005 -0.879075 19 6 0 -3.354034 -1.289270 0.431536 20 1 0 -2.800597 -2.058219 0.980303 21 1 0 -4.230873 -0.942233 0.987931 22 1 0 -3.615129 -1.637167 -0.573571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096076 0.000000 3 C 1.422869 2.211270 0.000000 4 H 2.238458 3.092964 1.077206 0.000000 5 C 2.202103 2.614319 1.388073 2.238021 0.000000 6 H 3.224021 3.509733 2.234995 2.810121 1.075627 7 C 2.112413 2.299041 2.213185 3.237317 1.423884 8 H 2.890331 2.668601 3.142251 4.194614 2.188016 9 C 1.484832 2.177133 2.518773 2.896644 3.519792 10 C 2.582897 3.038076 2.941650 3.790065 2.574676 11 O 2.443244 3.324990 3.015795 3.062217 4.086371 12 O 2.317266 2.381018 3.621270 4.086099 4.499807 13 O 3.223900 3.468958 3.946095 4.802956 3.688682 14 O 3.193454 3.960117 3.059416 3.591313 2.808234 15 C 4.216788 5.028823 4.256242 4.615416 4.230981 16 H 4.980094 5.852665 4.740801 4.946460 4.636988 17 H 4.746415 5.396330 5.002126 5.504951 4.838692 18 H 4.019259 4.908291 4.193172 4.416326 4.515011 19 C 3.681160 3.831788 4.891683 5.200245 5.835748 20 H 4.068475 4.268407 5.290372 5.682643 6.080713 21 H 4.309079 4.208407 5.584944 5.933547 6.496423 22 H 4.015938 4.373587 5.009663 5.090006 6.120166 6 7 8 9 10 6 H 0.000000 7 C 2.233035 0.000000 8 H 2.669755 1.095667 0.000000 9 C 4.566468 3.277561 4.082951 0.000000 10 C 3.430028 1.483131 2.153319 3.101103 0.000000 11 O 5.092233 3.972300 4.907885 1.209027 3.493009 12 O 5.533484 4.033820 4.573914 1.377646 3.896459 13 O 4.555010 2.417933 2.712839 3.399403 1.210976 14 O 3.519091 2.345123 3.208834 3.521001 1.375619 15 C 4.951358 3.697744 4.485471 4.062248 2.408384 16 H 5.182451 4.340851 5.141030 4.914312 3.234579 17 H 5.562369 4.019147 4.596524 4.575401 2.583616 18 H 5.354480 4.071230 4.954934 3.504689 2.831961 19 C 6.888690 5.323231 5.877995 2.413293 4.904452 20 H 7.154805 5.371922 5.892671 2.810936 4.680917 21 H 7.519995 5.961321 6.379246 3.247791 5.690516 22 H 7.151307 5.815754 6.509626 2.609611 5.386263 11 12 13 14 15 11 O 0.000000 12 O 2.264481 0.000000 13 O 3.811796 3.838702 0.000000 14 O 3.477191 4.613227 2.267645 0.000000 15 C 3.667194 5.068793 2.696237 1.455131 0.000000 16 H 4.409142 6.026914 3.683454 2.005157 1.094416 17 H 4.314430 5.362486 2.411639 2.110131 1.095245 18 H 2.868980 4.498149 3.025276 2.068713 1.096733 19 C 2.692643 1.452953 4.629825 5.482664 5.587680 20 H 2.926612 2.075400 4.186390 5.251225 5.137854 21 H 3.709739 2.003387 5.350853 6.410431 6.595939 22 H 2.479033 2.103939 5.268504 5.724830 5.739707 16 17 18 19 20 16 H 0.000000 17 H 1.816326 0.000000 18 H 1.815653 1.809348 0.000000 19 C 6.551904 5.796560 4.825063 0.000000 20 H 6.141781 5.179416 4.392266 1.094861 0.000000 21 H 7.586057 6.741791 5.882256 1.094923 1.814159 22 H 6.598935 6.097404 4.845049 1.095191 1.804237 21 22 21 H 0.000000 22 H 1.816690 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 -0.409490 1.307832 0.050430 2 1 0 -0.666063 1.817746 0.986133 3 6 0 0.495862 1.866170 -0.894638 4 1 0 0.307162 2.034870 -1.941685 5 6 0 1.672801 1.989807 -0.169190 6 1 0 2.486876 2.682298 -0.290484 7 6 0 1.507160 1.071845 0.906614 8 1 0 1.790683 1.363547 1.923969 9 6 0 -1.404103 0.293897 -0.382476 10 6 0 1.398012 -0.399057 0.751015 11 8 0 -1.396463 -0.438588 -1.344326 12 8 0 -2.431767 0.285425 0.534990 13 8 0 0.961054 -1.192758 1.554489 14 8 0 1.944871 -0.791198 -0.448776 15 6 0 1.780910 -2.190611 -0.812327 16 1 0 2.574401 -2.343933 -1.550303 17 1 0 1.901620 -2.837897 0.062894 18 1 0 0.783483 -2.301606 -1.254642 19 6 0 -3.479876 -0.701951 0.341010 20 1 0 -3.106156 -1.671539 0.685906 21 1 0 -4.287522 -0.326002 0.977586 22 1 0 -3.773696 -0.748139 -0.713020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837232 0.7341884 0.6107734 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 428.8204906373 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000012 0.000105 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) = -0.150584705475 A.U. after 9 cycles NFock= 8 Conv=0.31D-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 -0.000008534 0.000009653 0.000002764 2 1 0.000000016 -0.000001085 -0.000000243 3 6 -0.000000578 -0.000012183 -0.000009838 4 1 -0.000000913 0.000000710 -0.000000330 5 6 -0.000003471 0.000008567 0.000010557 6 1 0.000002059 -0.000001399 -0.000000120 7 6 0.000012056 -0.000003461 -0.000002206 8 1 -0.000001920 -0.000000357 0.000000105 9 6 0.000005371 -0.000003236 0.000000926 10 6 -0.000002384 0.000001593 -0.000000876 11 8 0.000000407 -0.000000061 0.000000383 12 8 -0.000000663 0.000002029 -0.000002017 13 8 0.000000027 -0.000000330 0.000000704 14 8 -0.000000897 0.000000231 -0.000000069 15 6 0.000000038 0.000000061 0.000000918 16 1 -0.000000074 -0.000000095 -0.000000118 17 1 0.000000218 0.000000200 -0.000000276 18 1 -0.000001101 0.000000275 -0.000001018 19 6 0.000001032 -0.000001174 0.000000575 20 1 -0.000000317 -0.000000670 -0.000000510 21 1 0.000000059 0.000000032 0.000000488 22 1 -0.000000434 0.000000698 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012183 RMS 0.000003607 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 0.000009148 RMS 0.000002326 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 24 26 28 29 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 --- -0.14507 0.00079 0.00101 0.00121 0.00647 Eigenvalues --- 0.01167 0.01474 0.01550 0.01890 0.02832 Eigenvalues --- 0.03328 0.04848 0.05127 0.06010 0.06012 Eigenvalues --- 0.06039 0.06046 0.08041 0.08930 0.09015 Eigenvalues --- 0.09740 0.09820 0.11291 0.11397 0.11874 Eigenvalues --- 0.13009 0.13807 0.13992 0.14325 0.14397 Eigenvalues --- 0.14859 0.14879 0.16132 0.17036 0.18025 Eigenvalues --- 0.18693 0.21603 0.21846 0.23825 0.25869 Eigenvalues --- 0.25895 0.26280 0.26320 0.26734 0.27027 Eigenvalues --- 0.27696 0.27712 0.28480 0.29691 0.36031 Eigenvalues --- 0.36534 0.39567 0.40211 0.50095 0.50406 Eigenvalues --- 0.52031 0.53279 0.82420 0.91402 0.91903 Eigenvectors required to have negative eigenvalues: D14 D2 A8 D16 A5 1 -0.37925 -0.36244 0.32497 -0.31521 0.31088 D1 A6 A7 D13 D18 1 -0.31031 -0.17684 -0.17262 -0.15571 0.15120 RFO step: Lambda0=7.941217128D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054464 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07128 0.00000 0.00000 -0.00001 -0.00001 2.07127 R2 2.68883 0.00000 0.00000 0.00003 0.00003 2.68886 R3 2.80593 0.00000 0.00000 0.00000 0.00000 2.80593 R4 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03562 R5 2.62308 0.00001 0.00000 0.00000 0.00000 2.62308 R6 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R7 2.69075 0.00000 0.00000 0.00001 0.00001 2.69076 R8 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R9 2.80271 0.00000 0.00000 0.00000 0.00000 2.80271 R10 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60338 R12 2.28841 0.00000 0.00000 0.00000 0.00000 2.28842 R13 2.59954 0.00000 0.00000 -0.00001 -0.00001 2.59954 R14 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R15 2.74980 0.00000 0.00000 0.00001 0.00001 2.74981 R16 2.06815 0.00000 0.00000 0.00000 0.00000 2.06814 R17 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R18 2.07253 0.00000 0.00000 0.00002 0.00002 2.07254 R19 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R20 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R21 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 A1 2.13342 0.00000 0.00000 -0.00001 -0.00001 2.13342 A2 1.99300 0.00000 0.00000 0.00002 0.00002 1.99302 A3 2.09500 0.00000 0.00000 -0.00001 -0.00001 2.09499 A4 2.20880 0.00000 0.00000 0.00001 0.00001 2.20881 A5 1.80013 0.00000 0.00000 -0.00002 -0.00002 1.80011 A6 2.26865 0.00000 0.00000 0.00002 0.00002 2.26867 A7 2.26546 0.00000 0.00000 0.00001 0.00001 2.26547 A8 1.81194 0.00000 0.00000 0.00000 0.00000 1.81193 A9 2.19974 0.00000 0.00000 0.00001 0.00001 2.19975 A10 2.09416 0.00000 0.00000 0.00001 0.00001 2.09417 A11 2.17568 0.00000 0.00000 -0.00001 -0.00001 2.17567 A12 1.96113 0.00000 0.00000 0.00003 0.00003 1.96116 A13 2.26715 0.00000 0.00000 0.00002 0.00002 2.26717 A14 1.88569 0.00000 0.00000 -0.00001 -0.00001 1.88567 A15 2.13034 0.00000 0.00000 -0.00001 -0.00001 2.13033 A16 2.22303 0.00000 0.00000 -0.00003 -0.00003 2.22300 A17 1.92299 0.00000 0.00000 0.00002 0.00002 1.92301 A18 2.13565 0.00000 0.00000 0.00001 0.00001 2.13566 A19 2.04134 0.00000 0.00000 0.00000 0.00000 2.04134 A20 2.03450 0.00000 0.00000 -0.00001 -0.00001 2.03449 A21 1.79415 0.00000 0.00000 0.00000 0.00000 1.79416 A22 1.93510 0.00000 0.00000 0.00001 0.00001 1.93511 A23 1.87608 0.00000 0.00000 -0.00004 -0.00004 1.87605 A24 1.95643 0.00000 0.00000 0.00000 0.00000 1.95643 A25 1.95331 0.00000 0.00000 0.00000 0.00000 1.95332 A26 1.94196 0.00000 0.00000 0.00002 0.00002 1.94198 A27 1.88970 0.00000 0.00000 0.00000 0.00000 1.88970 A28 1.79379 0.00000 0.00000 0.00001 0.00001 1.79379 A29 1.92909 0.00000 0.00000 0.00000 0.00000 1.92909 A30 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A31 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 A32 1.95641 0.00000 0.00000 0.00000 0.00000 1.95641 D1 -2.19702 0.00000 0.00000 0.00009 0.00009 -2.19692 D2 1.04927 0.00000 0.00000 0.00003 0.00003 1.04930 D3 0.55266 0.00001 0.00000 0.00011 0.00011 0.55276 D4 -2.48424 0.00000 0.00000 0.00005 0.00005 -2.48420 D5 -3.11939 0.00000 0.00000 0.00078 0.00078 -3.11861 D6 0.01817 0.00000 0.00000 0.00073 0.00073 0.01890 D7 0.38425 0.00000 0.00000 0.00077 0.00077 0.38502 D8 -2.76138 0.00000 0.00000 0.00072 0.00072 -2.76066 D9 -2.66150 0.00000 0.00000 -0.00004 -0.00004 -2.66154 D10 0.36569 0.00001 0.00000 0.00006 0.00006 0.36574 D11 0.58987 0.00000 0.00000 -0.00011 -0.00011 0.58977 D12 -2.66612 0.00001 0.00000 -0.00001 -0.00001 -2.66613 D13 -2.38055 0.00000 0.00000 -0.00002 -0.00002 -2.38057 D14 1.12921 -0.00001 0.00000 -0.00012 -0.00012 1.12909 D15 0.65238 0.00000 0.00000 0.00007 0.00007 0.65245 D16 -2.12105 0.00000 0.00000 -0.00003 -0.00003 -2.12108 D17 -2.82219 0.00000 0.00000 -0.00007 -0.00007 -2.82226 D18 0.37787 0.00000 0.00000 -0.00013 -0.00013 0.37774 D19 0.66323 0.00000 0.00000 -0.00016 -0.00016 0.66306 D20 -2.41990 0.00000 0.00000 -0.00022 -0.00022 -2.42012 D21 -3.07766 0.00000 0.00000 0.00000 0.00000 -3.07765 D22 0.06028 0.00000 0.00000 -0.00004 -0.00004 0.06024 D23 -3.02699 0.00000 0.00000 0.00038 0.00038 -3.02660 D24 0.16961 0.00000 0.00000 0.00033 0.00033 0.16994 D25 1.35463 0.00000 0.00000 0.00005 0.00005 1.35468 D26 -2.86014 0.00000 0.00000 0.00005 0.00005 -2.86009 D27 -0.76951 0.00000 0.00000 0.00005 0.00005 -0.76945 D28 -2.78467 0.00000 0.00000 -0.00002 -0.00002 -2.78469 D29 -0.69092 0.00000 0.00000 -0.00002 -0.00002 -0.69094 D30 1.43514 0.00000 0.00000 -0.00001 -0.00001 1.43512 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-3.220331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4229 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4848 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0772 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3881 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0756 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4239 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0957 -DE/DX = 0.0 ! ! R9 R(7,10) 1.4831 -DE/DX = 0.0 ! ! R10 R(9,11) 1.209 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3776 -DE/DX = 0.0 ! ! R12 R(10,13) 1.211 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3756 -DE/DX = 0.0 ! ! R14 R(12,19) 1.453 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4551 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0952 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0967 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0949 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.236 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.1905 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.0347 -DE/DX = 0.0 ! ! A4 A(1,3,4) 126.5551 -DE/DX = 0.0 ! ! A5 A(1,3,5) 103.1396 -DE/DX = 0.0 ! ! A6 A(4,3,5) 129.9843 -DE/DX = 0.0 ! ! A7 A(3,5,6) 129.8013 -DE/DX = 0.0 ! ! A8 A(3,5,7) 103.8163 -DE/DX = 0.0 ! ! A9 A(6,5,7) 126.0361 -DE/DX = 0.0 ! ! A10 A(5,7,8) 119.9868 -DE/DX = 0.0 ! ! A11 A(5,7,10) 124.6574 -DE/DX = 0.0 ! ! A12 A(8,7,10) 112.3643 -DE/DX = 0.0 ! ! A13 A(1,9,11) 129.898 -DE/DX = 0.0 ! ! A14 A(1,9,12) 108.042 -DE/DX = 0.0 ! ! A15 A(11,9,12) 122.0596 -DE/DX = 0.0 ! ! A16 A(7,10,13) 127.3703 -DE/DX = 0.0 ! ! A17 A(7,10,14) 110.1795 -DE/DX = 0.0 ! ! A18 A(13,10,14) 122.3637 -DE/DX = 0.0 ! ! A19 A(9,12,19) 116.9604 -DE/DX = 0.0 ! ! A20 A(10,14,15) 116.5682 -DE/DX = 0.0 ! ! A21 A(14,15,16) 102.7975 -DE/DX = 0.0 ! ! A22 A(14,15,17) 110.873 -DE/DX = 0.0 ! ! A23 A(14,15,18) 107.4916 -DE/DX = 0.0 ! ! A24 A(16,15,17) 112.0951 -DE/DX = 0.0 ! ! A25 A(16,15,18) 111.9166 -DE/DX = 0.0 ! ! A26 A(17,15,18) 111.2664 -DE/DX = 0.0 ! ! A27 A(12,19,20) 108.2716 -DE/DX = 0.0 ! ! A28 A(12,19,21) 102.7763 -DE/DX = 0.0 ! ! A29 A(12,19,22) 110.5288 -DE/DX = 0.0 ! ! A30 A(20,19,21) 111.8827 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.9407 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.0939 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -125.8798 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 60.1188 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 31.6648 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -142.3366 -DE/DX = 0.0 ! ! D5 D(2,1,9,11) -178.7278 -DE/DX = 0.0 ! ! D6 D(2,1,9,12) 1.0408 -DE/DX = 0.0 ! ! D7 D(3,1,9,11) 22.016 -DE/DX = 0.0 ! ! D8 D(3,1,9,12) -158.2154 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -152.4926 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 20.9525 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 33.7973 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -152.7577 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -136.3953 -DE/DX = 0.0 ! ! D14 D(3,5,7,10) 64.6992 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 37.3784 -DE/DX = 0.0 ! ! D16 D(6,5,7,10) -121.5271 -DE/DX = 0.0 ! ! D17 D(5,7,10,13) -161.6993 -DE/DX = 0.0 ! ! D18 D(5,7,10,14) 21.6504 -DE/DX = 0.0 ! ! D19 D(8,7,10,13) 38.0 -DE/DX = 0.0 ! ! D20 D(8,7,10,14) -138.6503 -DE/DX = 0.0 ! ! D21 D(1,9,12,19) -176.3368 -DE/DX = 0.0 ! ! D22 D(11,9,12,19) 3.4537 -DE/DX = 0.0 ! ! D23 D(7,10,14,15) -173.4336 -DE/DX = 0.0 ! ! D24 D(13,10,14,15) 9.7178 -DE/DX = 0.0 ! ! D25 D(9,12,19,20) 77.6148 -DE/DX = 0.0 ! ! D26 D(9,12,19,21) -163.874 -DE/DX = 0.0 ! ! D27 D(9,12,19,22) -44.0894 -DE/DX = 0.0 ! ! D28 D(10,14,15,16) -159.5497 -DE/DX = 0.0 ! ! D29 D(10,14,15,17) -39.587 -DE/DX = 0.0 ! ! D30 D(10,14,15,18) 82.2273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740758 1.162701 -0.410822 2 1 0 -1.109298 1.815873 0.388507 3 6 0 0.050988 1.652563 -1.486801 4 1 0 -0.149999 1.531653 -2.538162 5 6 0 1.167473 2.171885 -0.846090 6 1 0 1.829315 2.963655 -1.149470 7 6 0 1.169933 1.516140 0.417808 8 1 0 1.372677 2.087215 1.330636 9 6 0 -1.506252 -0.100073 -0.566210 10 6 0 1.358390 0.057768 0.610968 11 8 0 -1.336886 -1.020410 -1.331744 12 8 0 -2.526843 -0.096965 0.359151 13 8 0 1.074814 -0.596761 1.589559 14 8 0 1.992331 -0.487573 -0.481300 15 6 0 2.116323 -1.937215 -0.505229 16 1 0 2.936670 -2.098729 -1.211408 17 1 0 2.348830 -2.325502 0.492135 18 1 0 1.168485 -2.343005 -0.879075 19 6 0 -3.354034 -1.289270 0.431536 20 1 0 -2.800597 -2.058219 0.980303 21 1 0 -4.230873 -0.942233 0.987931 22 1 0 -3.615129 -1.637167 -0.573571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096076 0.000000 3 C 1.422869 2.211270 0.000000 4 H 2.238458 3.092964 1.077206 0.000000 5 C 2.202103 2.614319 1.388073 2.238021 0.000000 6 H 3.224021 3.509733 2.234995 2.810121 1.075627 7 C 2.112413 2.299041 2.213185 3.237317 1.423884 8 H 2.890331 2.668601 3.142251 4.194614 2.188016 9 C 1.484832 2.177133 2.518773 2.896644 3.519792 10 C 2.582897 3.038076 2.941650 3.790065 2.574676 11 O 2.443244 3.324990 3.015795 3.062217 4.086371 12 O 2.317266 2.381018 3.621270 4.086099 4.499807 13 O 3.223900 3.468958 3.946095 4.802956 3.688682 14 O 3.193454 3.960117 3.059416 3.591313 2.808234 15 C 4.216788 5.028823 4.256242 4.615416 4.230981 16 H 4.980094 5.852665 4.740801 4.946460 4.636988 17 H 4.746415 5.396330 5.002126 5.504951 4.838692 18 H 4.019259 4.908291 4.193172 4.416326 4.515011 19 C 3.681160 3.831788 4.891683 5.200245 5.835748 20 H 4.068475 4.268407 5.290372 5.682643 6.080713 21 H 4.309079 4.208407 5.584944 5.933547 6.496423 22 H 4.015938 4.373587 5.009663 5.090006 6.120166 6 7 8 9 10 6 H 0.000000 7 C 2.233035 0.000000 8 H 2.669755 1.095667 0.000000 9 C 4.566468 3.277561 4.082951 0.000000 10 C 3.430028 1.483131 2.153319 3.101103 0.000000 11 O 5.092233 3.972300 4.907885 1.209027 3.493009 12 O 5.533484 4.033820 4.573914 1.377646 3.896459 13 O 4.555010 2.417933 2.712839 3.399403 1.210976 14 O 3.519091 2.345123 3.208834 3.521001 1.375619 15 C 4.951358 3.697744 4.485471 4.062248 2.408384 16 H 5.182451 4.340851 5.141030 4.914312 3.234579 17 H 5.562369 4.019147 4.596524 4.575401 2.583616 18 H 5.354480 4.071230 4.954934 3.504689 2.831961 19 C 6.888690 5.323231 5.877995 2.413293 4.904452 20 H 7.154805 5.371922 5.892671 2.810936 4.680917 21 H 7.519995 5.961321 6.379246 3.247791 5.690516 22 H 7.151307 5.815754 6.509626 2.609611 5.386263 11 12 13 14 15 11 O 0.000000 12 O 2.264481 0.000000 13 O 3.811796 3.838702 0.000000 14 O 3.477191 4.613227 2.267645 0.000000 15 C 3.667194 5.068793 2.696237 1.455131 0.000000 16 H 4.409142 6.026914 3.683454 2.005157 1.094416 17 H 4.314430 5.362486 2.411639 2.110131 1.095245 18 H 2.868980 4.498149 3.025276 2.068713 1.096733 19 C 2.692643 1.452953 4.629825 5.482664 5.587680 20 H 2.926612 2.075400 4.186390 5.251225 5.137854 21 H 3.709739 2.003387 5.350853 6.410431 6.595939 22 H 2.479033 2.103939 5.268504 5.724830 5.739707 16 17 18 19 20 16 H 0.000000 17 H 1.816326 0.000000 18 H 1.815653 1.809348 0.000000 19 C 6.551904 5.796560 4.825063 0.000000 20 H 6.141781 5.179416 4.392266 1.094861 0.000000 21 H 7.586057 6.741791 5.882256 1.094923 1.814159 22 H 6.598935 6.097404 4.845049 1.095191 1.804237 21 22 21 H 0.000000 22 H 1.816690 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 -0.409490 1.307832 0.050430 2 1 0 -0.666063 1.817746 0.986133 3 6 0 0.495862 1.866170 -0.894638 4 1 0 0.307162 2.034870 -1.941685 5 6 0 1.672801 1.989807 -0.169190 6 1 0 2.486876 2.682298 -0.290484 7 6 0 1.507160 1.071845 0.906614 8 1 0 1.790683 1.363547 1.923969 9 6 0 -1.404103 0.293897 -0.382476 10 6 0 1.398012 -0.399057 0.751015 11 8 0 -1.396463 -0.438588 -1.344326 12 8 0 -2.431767 0.285425 0.534990 13 8 0 0.961054 -1.192758 1.554489 14 8 0 1.944871 -0.791198 -0.448776 15 6 0 1.780910 -2.190611 -0.812327 16 1 0 2.574401 -2.343933 -1.550303 17 1 0 1.901620 -2.837897 0.062894 18 1 0 0.783483 -2.301606 -1.254642 19 6 0 -3.479876 -0.701951 0.341010 20 1 0 -3.106156 -1.671539 0.685906 21 1 0 -4.287522 -0.326002 0.977586 22 1 0 -3.773696 -0.748139 -0.713020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837232 0.7341884 0.6107734 ********************************************************************** 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 -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11287 Alpha occ. eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75818 -0.70558 -0.66479 -0.64270 -0.63544 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58029 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52486 -0.51034 -0.50774 Alpha occ. eigenvalues -- -0.48058 -0.47696 -0.42413 -0.41772 -0.41270 Alpha occ. eigenvalues -- -0.40874 -0.38530 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03170 0.03833 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10543 0.10889 0.12433 0.12930 Alpha virt. eigenvalues -- 0.13172 0.14280 0.15948 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18558 0.18735 0.19212 0.19380 0.19807 Alpha virt. eigenvalues -- 0.19881 0.19912 0.20419 0.20812 0.21369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11287 1 1 C 1S 0.13392 -0.00218 0.25128 0.10205 -0.25850 2 1PX -0.02590 0.04413 0.11581 -0.02086 -0.08031 3 1PY -0.05967 0.02184 0.03841 -0.00063 -0.03242 4 1PZ -0.04213 0.02505 -0.04608 0.02510 0.02722 5 2 H 1S 0.03900 0.00865 0.09177 0.06015 -0.10649 6 3 C 1S 0.07467 0.01804 0.32955 0.06209 -0.29356 7 1PX -0.01666 0.01411 0.04242 0.01068 -0.02646 8 1PY -0.02792 -0.00206 -0.04080 -0.00461 0.02882 9 1PZ 0.02465 0.01606 0.12122 0.03388 -0.10935 10 4 H 1S 0.02566 -0.00021 0.09190 0.01253 -0.08218 11 5 C 1S 0.04748 0.03229 0.33948 0.07762 -0.28408 12 1PX -0.02378 -0.01134 -0.11006 -0.02351 0.10261 13 1PY -0.02230 -0.02037 -0.07945 -0.01965 0.04979 14 1PZ 0.00505 0.00985 0.02085 0.00971 -0.01711 15 6 H 1S 0.00924 0.00646 0.09474 0.02171 -0.08058 16 7 C 1S 0.08740 0.11391 0.28259 0.07307 -0.24241 17 1PX -0.01655 -0.01275 -0.02010 -0.00608 0.04149 18 1PY -0.04262 -0.08430 0.03928 0.00721 -0.05235 19 1PZ -0.01373 0.00176 -0.12922 -0.03150 0.05560 20 8 H 1S 0.02913 0.04393 0.07444 0.01980 -0.08669 21 9 C 1S 0.44883 -0.21997 0.00066 0.08825 -0.04991 22 1PX -0.03447 0.03979 0.11536 -0.17619 -0.04374 23 1PY -0.15855 0.09407 0.04705 0.10092 -0.07150 24 1PZ -0.16989 0.09898 -0.04178 0.29507 -0.05282 25 10 C 1S 0.24512 0.45016 0.08893 0.03014 -0.00238 26 1PX -0.03892 -0.06873 0.10817 0.03705 0.10747 27 1PY -0.08206 -0.18791 0.14280 0.03623 -0.11312 28 1PZ 0.04803 0.12048 -0.24785 -0.08267 -0.21803 29 11 O 1S 0.57087 -0.30985 0.00702 -0.34980 0.08537 30 1PX -0.01092 0.01221 0.03203 -0.04513 -0.01164 31 1PY 0.17651 -0.09186 0.01516 -0.06736 -0.00090 32 1PZ 0.24159 -0.12591 -0.00816 -0.04532 0.01228 33 12 O 1S 0.21605 -0.12342 -0.24489 0.72510 -0.01612 34 1PX 0.05650 -0.02227 0.01523 0.02897 -0.03096 35 1PY -0.05579 0.03418 0.05159 -0.08815 -0.01973 36 1PZ -0.11780 0.06437 0.04771 -0.12533 0.00285 37 13 O 1S 0.27586 0.56573 -0.33264 -0.10375 -0.15879 38 1PX 0.05398 0.11149 -0.02786 -0.00764 0.00182 39 1PY 0.09589 0.18620 -0.06356 -0.02077 -0.07905 40 1PZ -0.10617 -0.20580 0.03684 0.00919 -0.00852 41 14 O 1S 0.13093 0.22923 0.42537 0.16071 0.61400 42 1PX -0.04130 -0.06934 -0.05789 -0.01953 -0.05977 43 1PY -0.01489 -0.03835 0.00998 -0.00463 -0.13560 44 1PZ 0.06754 0.12293 0.08212 0.02899 0.06407 45 15 C 1S 0.04650 0.08645 0.09104 0.03887 0.24148 46 1PX -0.00575 -0.00765 0.00266 0.00233 0.01098 47 1PY 0.02850 0.05166 0.07958 0.03149 0.14189 48 1PZ 0.02313 0.04449 0.02610 0.01110 0.05114 49 16 H 1S 0.01113 0.02104 0.02949 0.01296 0.08592 50 17 H 1S 0.02505 0.04780 0.02870 0.01305 0.08967 51 18 H 1S 0.02069 0.03286 0.03306 0.01225 0.08689 52 19 C 1S 0.08355 -0.05173 -0.09985 0.22516 0.02150 53 1PX 0.05612 -0.03217 -0.04829 0.12461 0.00263 54 1PY 0.02845 -0.01760 -0.03916 0.10421 0.00223 55 1PZ -0.01958 0.01045 -0.00092 0.00845 -0.00051 56 20 H 1S 0.03478 -0.02085 -0.03663 0.08072 0.00851 57 21 H 1S 0.01968 -0.01314 -0.03435 0.07746 0.00836 58 22 H 1S 0.04499 -0.02687 -0.03838 0.08049 0.00961 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 1 1 C 1S -0.34739 0.02043 -0.27761 0.24089 -0.02140 2 1PX 0.14170 0.10570 0.01598 -0.08923 -0.15425 3 1PY 0.05576 0.09876 -0.02314 -0.08906 -0.10537 4 1PZ 0.04249 -0.06531 0.10472 0.06009 0.10743 5 2 H 1S -0.13929 -0.00922 -0.08094 0.12657 0.03264 6 3 C 1S -0.08541 0.27127 -0.20977 -0.23107 -0.26909 7 1PX 0.13053 0.04560 0.14876 -0.16515 0.11918 8 1PY 0.03324 0.02695 0.04001 -0.08303 0.02945 9 1PZ -0.00553 0.02978 0.01669 0.04002 0.07899 10 4 H 1S -0.04502 0.10742 -0.11360 -0.11802 -0.17651 11 5 C 1S 0.16149 0.18176 0.21426 -0.26496 0.28302 12 1PX 0.03685 -0.08622 0.09094 0.04075 0.16072 13 1PY -0.04710 0.05476 -0.03813 -0.08616 0.04268 14 1PZ 0.05874 -0.08228 0.12974 0.14514 0.14153 15 6 H 1S 0.06895 0.07278 0.11404 -0.14353 0.20789 16 7 C 1S 0.25605 -0.16866 0.33516 0.25290 0.09657 17 1PX 0.05466 -0.02536 0.07110 -0.02912 0.08258 18 1PY -0.03355 0.16991 0.05624 -0.13948 0.26078 19 1PZ -0.03015 -0.04084 0.01269 0.10990 -0.02382 20 8 H 1S 0.10180 -0.07320 0.17418 0.14348 0.08556 21 9 C 1S -0.30895 -0.13913 -0.04983 0.13264 0.22202 22 1PX -0.07044 0.01849 -0.13559 0.13819 -0.00852 23 1PY -0.18421 -0.03873 -0.09764 0.09485 0.03613 24 1PZ -0.15432 -0.08249 0.02569 0.02704 0.07746 25 10 C 1S 0.16701 -0.27285 0.01925 0.14740 -0.24265 26 1PX 0.05690 -0.08411 -0.00686 -0.01353 -0.01433 27 1PY 0.12113 -0.15095 0.12387 0.19366 -0.08038 28 1PZ -0.03465 0.10360 0.09094 0.05044 0.04310 29 11 O 1S 0.17503 0.05137 0.08529 -0.11219 -0.16479 30 1PX -0.03357 0.00069 -0.03505 0.03917 -0.02498 31 1PY -0.05743 -0.02234 -0.03463 0.03835 0.05925 32 1PZ -0.03916 -0.03238 0.00567 0.03068 0.11021 33 12 O 1S 0.00860 -0.03068 0.16102 -0.21139 -0.22791 34 1PX -0.29338 -0.18704 0.12187 -0.03217 0.16035 35 1PY -0.17156 -0.10045 0.06616 -0.03858 0.00832 36 1PZ 0.06457 0.04598 -0.02787 0.00028 -0.12039 37 13 O 1S -0.08212 0.16911 -0.04528 -0.17367 0.22765 38 1PX 0.01745 -0.02387 0.00170 0.00455 -0.04695 39 1PY 0.04015 -0.06225 0.03011 0.07951 -0.09354 40 1PZ -0.00576 0.02324 0.02510 -0.00159 0.09396 41 14 O 1S -0.01053 -0.06024 -0.15217 -0.17118 0.20443 42 1PX -0.01365 0.03812 0.02284 -0.01162 0.08026 43 1PY 0.14603 -0.27592 -0.13216 -0.05814 -0.05714 44 1PZ 0.09842 -0.20384 -0.09475 -0.02081 -0.14861 45 15 C 1S -0.19001 0.42498 0.35821 0.28325 -0.15469 46 1PX -0.00836 0.01651 0.00662 -0.00643 0.04037 47 1PY -0.02354 0.01578 -0.05407 -0.07882 0.13646 48 1PZ 0.00352 -0.02048 -0.03377 -0.03131 0.00131 49 16 H 1S -0.08643 0.20112 0.18113 0.14487 -0.06877 50 17 H 1S -0.07668 0.17764 0.16273 0.13674 -0.11159 51 18 H 1S -0.07845 0.18294 0.16679 0.14212 -0.10127 52 19 C 1S 0.38423 0.28152 -0.34187 0.30407 0.16416 53 1PX 0.01690 -0.00523 0.05862 -0.07961 -0.08928 54 1PY 0.03484 0.01189 0.03789 -0.07138 -0.12598 55 1PZ 0.02289 0.01637 -0.00764 -0.00593 -0.06000 56 20 H 1S 0.16025 0.12130 -0.16233 0.15676 0.11197 57 21 H 1S 0.17592 0.13416 -0.17350 0.15638 0.07182 58 22 H 1S 0.15680 0.11763 -0.15791 0.15264 0.12451 11 12 13 14 15 O O O O O Eigenvalues -- -0.75818 -0.70558 -0.66479 -0.64270 -0.63544 1 1 C 1S -0.23226 -0.20566 -0.01614 0.08771 0.00752 2 1PX -0.08298 0.05392 -0.16664 -0.18808 -0.05150 3 1PY -0.12451 -0.02575 -0.23323 0.15390 -0.13542 4 1PZ -0.10406 -0.19391 -0.22617 0.12396 0.14882 5 2 H 1S -0.18801 -0.20484 -0.16598 0.19090 0.05023 6 3 C 1S 0.10759 0.26542 -0.02119 0.06214 -0.04816 7 1PX 0.17335 -0.04877 -0.05329 -0.05715 0.20543 8 1PY 0.06580 0.02158 -0.03118 0.17169 0.03887 9 1PZ -0.15337 -0.26072 -0.19636 -0.16150 0.00135 10 4 H 1S 0.12371 0.28793 0.11231 0.15793 -0.04499 11 5 C 1S 0.17913 -0.16820 0.09874 0.04674 0.10790 12 1PX 0.05786 -0.08573 0.24654 0.16636 0.02749 13 1PY 0.07829 -0.05224 0.07577 0.25568 0.12045 14 1PZ -0.18159 -0.07441 0.00921 -0.07157 -0.21199 15 6 H 1S 0.15202 -0.13522 0.19872 0.21657 0.13567 16 7 C 1S -0.16762 0.18387 0.03711 -0.01886 -0.13075 17 1PX 0.05878 0.04361 0.14967 0.09917 -0.13781 18 1PY -0.10190 -0.14162 0.01924 0.00359 -0.22889 19 1PZ -0.11523 0.21114 0.05798 0.27093 -0.07189 20 8 H 1S -0.14779 0.19078 0.08061 0.17132 -0.17017 21 9 C 1S 0.21524 0.07693 0.12049 -0.08416 0.00160 22 1PX -0.08567 -0.11990 0.34292 -0.09763 0.15344 23 1PY -0.01503 -0.04202 0.16705 0.16455 -0.06030 24 1PZ 0.05866 -0.01863 -0.14435 0.04286 0.12505 25 10 C 1S 0.19592 -0.03574 -0.00627 0.05729 0.12886 26 1PX 0.05168 0.00249 0.05982 0.15112 -0.25455 27 1PY -0.06012 0.21528 -0.00565 -0.08075 0.16238 28 1PZ -0.10630 0.20368 0.02066 0.14321 0.12748 29 11 O 1S -0.23138 -0.15887 -0.13457 0.25209 0.08277 30 1PX -0.05179 -0.07363 0.25959 -0.08573 0.13441 31 1PY 0.07764 0.07190 0.23015 -0.08685 -0.13358 32 1PZ 0.15031 0.09925 0.02390 -0.26573 0.00765 33 12 O 1S -0.19338 -0.08383 0.14812 0.03026 0.03945 34 1PX 0.19677 0.08383 -0.29921 0.07920 0.10024 35 1PY -0.00655 -0.02833 0.01145 0.23267 -0.04211 36 1PZ -0.18690 -0.15828 0.25891 -0.00952 0.18758 37 13 O 1S -0.17013 0.04454 0.01202 -0.17992 -0.19544 38 1PX 0.07018 -0.01368 0.03982 0.21723 -0.10964 39 1PY 0.02713 0.11365 -0.01348 0.10699 0.33662 40 1PZ -0.13974 0.16663 0.02485 -0.04991 -0.09453 41 14 O 1S -0.22235 0.17734 0.00147 -0.01926 0.06214 42 1PX -0.10524 0.15984 0.03744 0.14304 -0.07117 43 1PY 0.09051 -0.07847 0.00479 -0.14683 -0.09179 44 1PZ 0.24102 -0.27248 0.01898 0.10646 -0.31842 45 15 C 1S 0.11969 -0.04205 0.00259 -0.02486 -0.03295 46 1PX -0.05901 0.09846 0.01509 0.09956 -0.01252 47 1PY -0.17412 0.15670 -0.01199 0.03617 0.21262 48 1PZ 0.03241 -0.08404 0.00483 0.09340 -0.16403 49 16 H 1S 0.03543 0.04248 0.00736 -0.01163 0.02909 50 17 H 1S 0.12639 -0.11158 0.00973 0.02592 -0.18689 51 18 H 1S 0.08872 -0.06418 -0.00649 -0.09621 0.02112 52 19 C 1S 0.09249 0.00465 -0.03024 0.05014 0.01969 53 1PX -0.06057 0.00450 0.01757 -0.16066 -0.00016 54 1PY -0.12529 -0.04712 0.20167 -0.05096 -0.08286 55 1PZ -0.08979 -0.08029 0.21090 -0.04806 0.12190 56 20 H 1S 0.07960 0.01221 -0.08158 0.01178 0.08228 57 21 H 1S 0.01594 -0.03800 0.09590 0.07413 0.03876 58 22 H 1S 0.10484 0.04842 -0.15443 0.08793 -0.06300 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58029 -0.55331 1 1 C 1S -0.02300 0.00161 0.06609 -0.13004 -0.08429 2 1PX -0.09591 -0.02440 0.02541 0.06112 -0.05903 3 1PY -0.09388 0.02863 0.05229 -0.18469 0.03807 4 1PZ 0.01664 -0.02660 0.07383 -0.18844 0.33128 5 2 H 1S -0.01375 -0.00936 0.07510 -0.24018 0.17959 6 3 C 1S 0.02102 -0.07551 -0.04852 0.00136 0.03872 7 1PX 0.05273 0.05154 0.08641 0.10118 0.31643 8 1PY -0.01482 -0.02574 0.00243 -0.13239 0.18528 9 1PZ -0.14734 0.11640 0.17906 0.10007 -0.01511 10 4 H 1S 0.09740 -0.12231 -0.15335 -0.09483 0.01368 11 5 C 1S -0.00606 0.05631 0.04627 -0.00230 -0.03930 12 1PX 0.04553 0.00507 -0.03513 -0.20575 -0.28822 13 1PY -0.08081 -0.01932 0.03544 -0.27219 0.04374 14 1PZ -0.06654 -0.04608 -0.11798 0.07478 -0.18980 15 6 H 1S -0.00891 0.02715 0.03066 -0.23711 -0.14451 16 7 C 1S 0.01458 -0.06847 -0.11919 0.04090 0.03530 17 1PX 0.04602 -0.04468 -0.01782 0.00080 -0.10595 18 1PY -0.13831 -0.12829 -0.16103 0.08816 -0.04110 19 1PZ -0.11762 -0.16869 -0.09404 -0.18833 0.20217 20 8 H 1S -0.07858 -0.16966 -0.15075 -0.08628 0.12696 21 9 C 1S -0.03682 0.01289 0.02016 0.02908 0.06310 22 1PX 0.04780 -0.16258 0.02593 0.04957 -0.00843 23 1PY 0.08840 0.24758 -0.08840 0.09174 -0.12317 24 1PZ 0.13762 -0.20879 -0.02972 0.06126 -0.04616 25 10 C 1S -0.05180 0.05818 0.04624 -0.00337 -0.04126 26 1PX 0.08952 -0.07726 0.26585 0.03893 0.01672 27 1PY 0.19254 0.11589 0.07519 -0.09658 0.03646 28 1PZ -0.10180 0.02803 0.17373 0.07897 -0.03593 29 11 O 1S 0.22487 -0.02851 -0.09895 0.09607 -0.14048 30 1PX 0.06308 -0.16457 -0.00246 0.08944 0.02261 31 1PY -0.16130 0.26103 0.03779 -0.01232 0.11087 32 1PZ -0.20582 -0.15540 0.14199 -0.12530 0.27700 33 12 O 1S 0.07489 0.00569 -0.04337 0.11625 0.02024 34 1PX 0.19593 -0.27010 -0.06584 0.18287 -0.03394 35 1PY 0.17836 0.32916 -0.17631 0.27535 0.16059 36 1PZ 0.12806 -0.25433 0.01648 0.13041 0.11458 37 13 O 1S 0.32047 -0.00183 0.00232 -0.10859 0.07258 38 1PX -0.12680 -0.06498 0.25400 0.13995 -0.05690 39 1PY -0.18491 0.11403 0.06902 0.03011 -0.10267 40 1PZ 0.28827 0.02258 0.17387 -0.10524 0.09578 41 14 O 1S 0.10106 0.04589 0.07427 -0.07112 0.00029 42 1PX 0.07772 -0.00106 0.46761 0.12687 -0.03969 43 1PY 0.38516 0.08158 0.07652 -0.26935 -0.01958 44 1PZ -0.01825 -0.14411 0.08554 0.05291 0.07345 45 15 C 1S 0.07636 0.01847 0.02790 -0.03584 0.00380 46 1PX 0.00246 0.01983 0.38929 0.17859 -0.07369 47 1PY -0.23449 0.01775 -0.13643 0.11546 -0.04024 48 1PZ -0.16330 -0.14129 -0.00784 0.17291 0.14482 49 16 H 1S 0.13784 0.08129 0.21960 -0.02320 -0.10131 50 17 H 1S 0.04899 -0.07107 0.09168 0.04045 0.09235 51 18 H 1S 0.10139 0.02893 -0.20264 -0.18104 0.00848 52 19 C 1S 0.05480 -0.00181 -0.02665 0.04373 -0.00058 53 1PX -0.15507 -0.21791 0.13864 -0.25868 -0.26893 54 1PY -0.14271 0.28438 0.02522 -0.10230 0.17061 55 1PZ 0.05278 -0.20775 0.04665 0.08969 0.20248 56 20 H 1S 0.08962 -0.25642 0.01031 0.04670 -0.12224 57 21 H 1S 0.09405 0.08941 -0.05937 0.16809 0.26737 58 22 H 1S 0.02880 0.16170 -0.07015 0.01625 -0.08926 21 22 23 24 25 O O O O O Eigenvalues -- -0.53451 -0.52678 -0.52486 -0.51034 -0.50774 1 1 C 1S 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1 1 1 C 1S 1.15510 2 1PX 0.98483 3 1PY 1.04154 4 1PZ 1.06458 5 2 H 1S 0.80118 6 3 C 1S 1.11533 7 1PX 0.96051 8 1PY 0.95126 9 1PZ 1.04850 10 4 H 1S 0.82658 11 5 C 1S 1.11126 12 1PX 1.01691 13 1PY 1.01733 14 1PZ 0.98197 15 6 H 1S 0.83035 16 7 C 1S 1.14495 17 1PX 0.97282 18 1PY 0.99455 19 1PZ 1.08592 20 8 H 1S 0.82252 21 9 C 1S 1.09362 22 1PX 0.77437 23 1PY 0.77761 24 1PZ 0.74520 25 10 C 1S 1.08749 26 1PX 0.69933 27 1PY 0.85464 28 1PZ 0.74582 29 11 O 1S 1.85206 30 1PX 1.76232 31 1PY 1.48693 32 1PZ 1.40001 33 12 O 1S 1.84942 34 1PX 1.40528 35 1PY 1.58317 36 1PZ 1.58893 37 13 O 1S 1.85281 38 1PX 1.52254 39 1PY 1.60196 40 1PZ 1.53862 41 14 O 1S 1.85014 42 1PX 1.72741 43 1PY 1.36707 44 1PZ 1.47294 45 15 C 1S 1.10752 46 1PX 1.15669 47 1PY 0.80124 48 1PZ 1.11639 49 16 H 1S 0.84458 50 17 H 1S 0.84490 51 18 H 1S 0.84224 52 19 C 1S 1.10532 53 1PX 0.93211 54 1PY 0.98687 55 1PZ 1.15372 56 20 H 1S 0.84992 57 21 H 1S 0.84337 58 22 H 1S 0.84746 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 4.198238 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822520 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390797 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.387269 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501321 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426816 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 6.515930 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417559 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.181843 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844576 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842243 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 4.178027 0.000000 0.000000 0.000000 20 H 0.000000 0.849923 0.000000 0.000000 21 H 0.000000 0.000000 0.843368 0.000000 22 H 0.000000 0.000000 0.000000 0.847460 Mulliken charges: 1 1 C -0.246042 2 H 0.198821 3 C -0.075598 4 H 0.173422 5 C -0.127471 6 H 0.169654 7 C -0.198238 8 H 0.177480 9 C 0.609203 10 C 0.612731 11 O -0.501321 12 O -0.426816 13 O -0.515930 14 O -0.417559 15 C -0.181843 16 H 0.155424 17 H 0.155103 18 H 0.157757 19 C -0.178027 20 H 0.150077 21 H 0.156632 22 H 0.152540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047222 3 C 0.097824 5 C 0.042182 7 C -0.020758 9 C 0.609203 10 C 0.612731 11 O -0.501321 12 O -0.426816 13 O -0.515930 14 O -0.417559 15 C 0.286441 19 C 0.281223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1291 Y= 1.7911 Z= -0.3144 Tot= 1.8231 N-N= 4.288204906373D+02 E-N=-7.730781823282D+02 KE=-3.963133927486D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184227 -0.987905 2 O -1.179569 -0.978796 3 O -1.130652 -1.018638 4 O -1.122907 -0.923362 5 O -1.112866 -0.993095 6 O -0.991571 -0.935102 7 O -0.962730 -0.910513 8 O -0.904156 -0.892160 9 O -0.874397 -0.852918 10 O -0.796486 -0.739754 11 O -0.758177 -0.684743 12 O -0.705577 -0.653701 13 O -0.664786 -0.573331 14 O -0.642697 -0.568734 15 O -0.635444 -0.542680 16 O -0.616100 -0.488783 17 O -0.609758 -0.522727 18 O -0.601124 -0.519224 19 O -0.580289 -0.511716 20 O -0.553307 -0.501633 21 O -0.534515 -0.481971 22 O -0.526781 -0.464690 23 O -0.524856 -0.463262 24 O -0.510343 -0.467773 25 O -0.507744 -0.461909 26 O -0.480576 -0.397627 27 O -0.476960 -0.401930 28 O -0.424126 -0.305342 29 O -0.417717 -0.285586 30 O -0.412701 -0.286105 31 O -0.408738 -0.264674 32 O -0.385299 -0.361754 33 O -0.379138 -0.373532 34 V -0.053853 -0.304619 35 V -0.003560 -0.281431 36 V 0.031701 -0.218129 37 V 0.038334 -0.215242 38 V 0.045162 -0.195842 39 V 0.050700 -0.199419 40 V 0.105429 -0.184256 41 V 0.108892 -0.185987 42 V 0.124331 -0.121466 43 V 0.129302 -0.112400 44 V 0.131718 -0.180804 45 V 0.142804 -0.183112 46 V 0.159478 -0.108539 47 V 0.168282 -0.137955 48 V 0.175331 -0.189259 49 V 0.185584 -0.258344 50 V 0.187352 -0.233090 51 V 0.192116 -0.247970 52 V 0.193805 -0.230884 53 V 0.198069 -0.244824 54 V 0.198805 -0.235680 55 V 0.199118 -0.249739 56 V 0.204194 -0.249940 57 V 0.208122 -0.264331 58 V 0.213689 -0.275559 Total kinetic energy from orbitals=-3.963133927486D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RPM6|ZDO|C8H10O4|AP6715|24-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.740757927,1 .1627013678,-0.410822488|H,-1.1092978489,1.8158726878,0.3885069478|C,0 .0509876753,1.6525625873,-1.4868013467|H,-0.1499987135,1.5316525555,-2 .5381615907|C,1.1674734575,2.1718853407,-0.8460897662|H,1.8293149124,2 .9636553413,-1.1494702658|C,1.1699328837,1.5161402579,0.417808492|H,1. 3726770936,2.0872153833,1.3306358952|C,-1.506252329,-0.1000733205,-0.5 662102|C,1.3583900619,0.057768001,0.6109679046|O,-1.336886118,-1.02041 03769,-1.3317441016|O,-2.5268431626,-0.0969652438,0.3591509522|O,1.074 8138954,-0.5967610679,1.5895587345|O,1.9923309302,-0.4875730264,-0.481 3001104|C,2.1163228808,-1.9372146276,-0.5052289269|H,2.9366702123,-2.0 987285569,-1.2114081489|H,2.3488303834,-2.3255021386,0.4921350599|H,1. 1684846142,-2.3430048019,-0.8790754598|C,-3.3540339721,-1.2892695371,0 .4315356172|H,-2.8005969294,-2.0582185123,0.9803027674|H,-4.2308733511 ,-0.9422330028,0.9879309146|H,-3.6151286491,-1.6371673098,-0.573570880 4||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1505847|RMSD=3.125e-009|RM SF=3.607e-006|Dipole=-0.0884408,0.6521439,-0.2852321|PG=C01 [X(C8H10O4 )]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:19:39 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.740757927,1.1627013678,-0.410822488 H,0,-1.1092978489,1.8158726878,0.3885069478 C,0,0.0509876753,1.6525625873,-1.4868013467 H,0,-0.1499987135,1.5316525555,-2.5381615907 C,0,1.1674734575,2.1718853407,-0.8460897662 H,0,1.8293149124,2.9636553413,-1.1494702658 C,0,1.1699328837,1.5161402579,0.417808492 H,0,1.3726770936,2.0872153833,1.3306358952 C,0,-1.506252329,-0.1000733205,-0.5662102 C,0,1.3583900619,0.057768001,0.6109679046 O,0,-1.336886118,-1.0204103769,-1.3317441016 O,0,-2.5268431626,-0.0969652438,0.3591509522 O,0,1.0748138954,-0.5967610679,1.5895587345 O,0,1.9923309302,-0.4875730264,-0.4813001104 C,0,2.1163228808,-1.9372146276,-0.5052289269 H,0,2.9366702123,-2.0987285569,-1.2114081489 H,0,2.3488303834,-2.3255021386,0.4921350599 H,0,1.1684846142,-2.3430048019,-0.8790754598 C,0,-3.3540339721,-1.2892695371,0.4315356172 H,0,-2.8005969294,-2.0582185123,0.9803027674 H,0,-4.2308733511,-0.9422330028,0.9879309146 H,0,-3.6151286491,-1.6371673098,-0.5735708804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4229 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4848 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0772 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3881 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4239 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0957 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.4831 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.209 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3776 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.211 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3756 calculate D2E/DX2 analytically ! ! R14 R(12,19) 1.453 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.4551 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0967 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.236 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.1905 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 120.0347 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 126.5551 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 103.1396 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 129.9843 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 129.8013 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 103.8163 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 126.0361 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 119.9868 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 124.6574 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 112.3643 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 129.898 calculate D2E/DX2 analytically ! ! A14 A(1,9,12) 108.042 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 122.0596 calculate D2E/DX2 analytically ! ! A16 A(7,10,13) 127.3703 calculate D2E/DX2 analytically ! ! A17 A(7,10,14) 110.1795 calculate D2E/DX2 analytically ! ! A18 A(13,10,14) 122.3637 calculate D2E/DX2 analytically ! ! A19 A(9,12,19) 116.9604 calculate D2E/DX2 analytically ! ! A20 A(10,14,15) 116.5682 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 102.7975 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 110.873 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 107.4916 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 112.0951 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 111.9166 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 111.2664 calculate D2E/DX2 analytically ! ! A27 A(12,19,20) 108.2716 calculate D2E/DX2 analytically ! ! A28 A(12,19,21) 102.7763 calculate D2E/DX2 analytically ! ! A29 A(12,19,22) 110.5288 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.8827 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 110.9407 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.0939 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -125.8798 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 60.1188 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 31.6648 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -142.3366 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,11) -178.7278 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,12) 1.0408 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,11) 22.016 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,12) -158.2154 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -152.4926 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 20.9525 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 33.7973 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -152.7577 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -136.3953 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,10) 64.6992 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 37.3784 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,10) -121.5271 calculate D2E/DX2 analytically ! ! D17 D(5,7,10,13) -161.6993 calculate D2E/DX2 analytically ! ! D18 D(5,7,10,14) 21.6504 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,13) 38.0 calculate D2E/DX2 analytically ! ! D20 D(8,7,10,14) -138.6503 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,19) -176.3368 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,19) 3.4537 calculate D2E/DX2 analytically ! ! D23 D(7,10,14,15) -173.4336 calculate D2E/DX2 analytically ! ! D24 D(13,10,14,15) 9.7178 calculate D2E/DX2 analytically ! ! D25 D(9,12,19,20) 77.6148 calculate D2E/DX2 analytically ! ! D26 D(9,12,19,21) -163.874 calculate D2E/DX2 analytically ! ! D27 D(9,12,19,22) -44.0894 calculate D2E/DX2 analytically ! ! D28 D(10,14,15,16) -159.5497 calculate D2E/DX2 analytically ! ! D29 D(10,14,15,17) -39.587 calculate D2E/DX2 analytically ! ! D30 D(10,14,15,18) 82.2273 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 -0.740758 1.162701 -0.410822 2 1 0 -1.109298 1.815873 0.388507 3 6 0 0.050988 1.652563 -1.486801 4 1 0 -0.149999 1.531653 -2.538162 5 6 0 1.167473 2.171885 -0.846090 6 1 0 1.829315 2.963655 -1.149470 7 6 0 1.169933 1.516140 0.417808 8 1 0 1.372677 2.087215 1.330636 9 6 0 -1.506252 -0.100073 -0.566210 10 6 0 1.358390 0.057768 0.610968 11 8 0 -1.336886 -1.020410 -1.331744 12 8 0 -2.526843 -0.096965 0.359151 13 8 0 1.074814 -0.596761 1.589559 14 8 0 1.992331 -0.487573 -0.481300 15 6 0 2.116323 -1.937215 -0.505229 16 1 0 2.936670 -2.098729 -1.211408 17 1 0 2.348830 -2.325502 0.492135 18 1 0 1.168485 -2.343005 -0.879075 19 6 0 -3.354034 -1.289270 0.431536 20 1 0 -2.800597 -2.058219 0.980303 21 1 0 -4.230873 -0.942233 0.987931 22 1 0 -3.615129 -1.637167 -0.573571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096076 0.000000 3 C 1.422869 2.211270 0.000000 4 H 2.238458 3.092964 1.077206 0.000000 5 C 2.202103 2.614319 1.388073 2.238021 0.000000 6 H 3.224021 3.509733 2.234995 2.810121 1.075627 7 C 2.112413 2.299041 2.213185 3.237317 1.423884 8 H 2.890331 2.668601 3.142251 4.194614 2.188016 9 C 1.484832 2.177133 2.518773 2.896644 3.519792 10 C 2.582897 3.038076 2.941650 3.790065 2.574676 11 O 2.443244 3.324990 3.015795 3.062217 4.086371 12 O 2.317266 2.381018 3.621270 4.086099 4.499807 13 O 3.223900 3.468958 3.946095 4.802956 3.688682 14 O 3.193454 3.960117 3.059416 3.591313 2.808234 15 C 4.216788 5.028823 4.256242 4.615416 4.230981 16 H 4.980094 5.852665 4.740801 4.946460 4.636988 17 H 4.746415 5.396330 5.002126 5.504951 4.838692 18 H 4.019259 4.908291 4.193172 4.416326 4.515011 19 C 3.681160 3.831788 4.891683 5.200245 5.835748 20 H 4.068475 4.268407 5.290372 5.682643 6.080713 21 H 4.309079 4.208407 5.584944 5.933547 6.496423 22 H 4.015938 4.373587 5.009663 5.090006 6.120166 6 7 8 9 10 6 H 0.000000 7 C 2.233035 0.000000 8 H 2.669755 1.095667 0.000000 9 C 4.566468 3.277561 4.082951 0.000000 10 C 3.430028 1.483131 2.153319 3.101103 0.000000 11 O 5.092233 3.972300 4.907885 1.209027 3.493009 12 O 5.533484 4.033820 4.573914 1.377646 3.896459 13 O 4.555010 2.417933 2.712839 3.399403 1.210976 14 O 3.519091 2.345123 3.208834 3.521001 1.375619 15 C 4.951358 3.697744 4.485471 4.062248 2.408384 16 H 5.182451 4.340851 5.141030 4.914312 3.234579 17 H 5.562369 4.019147 4.596524 4.575401 2.583616 18 H 5.354480 4.071230 4.954934 3.504689 2.831961 19 C 6.888690 5.323231 5.877995 2.413293 4.904452 20 H 7.154805 5.371922 5.892671 2.810936 4.680917 21 H 7.519995 5.961321 6.379246 3.247791 5.690516 22 H 7.151307 5.815754 6.509626 2.609611 5.386263 11 12 13 14 15 11 O 0.000000 12 O 2.264481 0.000000 13 O 3.811796 3.838702 0.000000 14 O 3.477191 4.613227 2.267645 0.000000 15 C 3.667194 5.068793 2.696237 1.455131 0.000000 16 H 4.409142 6.026914 3.683454 2.005157 1.094416 17 H 4.314430 5.362486 2.411639 2.110131 1.095245 18 H 2.868980 4.498149 3.025276 2.068713 1.096733 19 C 2.692643 1.452953 4.629825 5.482664 5.587680 20 H 2.926612 2.075400 4.186390 5.251225 5.137854 21 H 3.709739 2.003387 5.350853 6.410431 6.595939 22 H 2.479033 2.103939 5.268504 5.724830 5.739707 16 17 18 19 20 16 H 0.000000 17 H 1.816326 0.000000 18 H 1.815653 1.809348 0.000000 19 C 6.551904 5.796560 4.825063 0.000000 20 H 6.141781 5.179416 4.392266 1.094861 0.000000 21 H 7.586057 6.741791 5.882256 1.094923 1.814159 22 H 6.598935 6.097404 4.845049 1.095191 1.804237 21 22 21 H 0.000000 22 H 1.816690 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 -0.409490 1.307832 0.050430 2 1 0 -0.666063 1.817746 0.986133 3 6 0 0.495862 1.866170 -0.894638 4 1 0 0.307162 2.034870 -1.941685 5 6 0 1.672801 1.989807 -0.169190 6 1 0 2.486876 2.682298 -0.290484 7 6 0 1.507160 1.071845 0.906614 8 1 0 1.790683 1.363547 1.923969 9 6 0 -1.404103 0.293897 -0.382476 10 6 0 1.398012 -0.399057 0.751015 11 8 0 -1.396463 -0.438588 -1.344326 12 8 0 -2.431767 0.285425 0.534990 13 8 0 0.961054 -1.192758 1.554489 14 8 0 1.944871 -0.791198 -0.448776 15 6 0 1.780910 -2.190611 -0.812327 16 1 0 2.574401 -2.343933 -1.550303 17 1 0 1.901620 -2.837897 0.062894 18 1 0 0.783483 -2.301606 -1.254642 19 6 0 -3.479876 -0.701951 0.341010 20 1 0 -3.106156 -1.671539 0.685906 21 1 0 -4.287522 -0.326002 0.977586 22 1 0 -3.773696 -0.748139 -0.713020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837232 0.7341884 0.6107734 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.773823188771 2.471445099866 0.095298108220 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 H2 Shell 2 S 6 bf 5 - 5 -1.258676989866 3.435042372938 1.863520409332 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 C3 Shell 3 SP 6 bf 6 - 9 0.937042785811 3.526550479910 -1.690621730844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.580452369484 3.845346956923 -3.669252513969 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 C5 Shell 5 SP 6 bf 11 - 14 3.161136044608 3.760190343102 -0.319722939576 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 H6 Shell 6 S 6 bf 15 - 15 4.699514014487 5.068808891575 -0.548935466948 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 C7 Shell 7 SP 6 bf 16 - 19 2.848119578504 2.025493084875 1.713252454130 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 H8 Shell 8 S 6 bf 20 - 20 3.383899604597 2.576730391815 3.635774271512 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 -2.653369740374 0.555385536675 -0.722774861987 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 2.641860671226 -0.754108501693 1.419213277060 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 -2.638933466828 -0.828810306167 -2.540407418117 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.595373049152 0.539375772973 1.010984475038 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 1.816128051579 -2.253985328153 2.937558538316 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 3.675272706272 -1.495147956292 -0.848063400045 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 3.365432169038 -4.139654103473 -1.535075121766 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 4.864913469805 -4.429391107046 -2.929648702468 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 3.593540792113 -5.362847473731 0.118852811853 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 1.480567854326 -4.349405517540 -2.370930586804 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 -6.576012932714 -1.326495140092 0.644415929208 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 -5.869783575365 -3.158750682674 1.296173761703 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 -8.102241590252 -0.616054308869 1.847369530862 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 -7.131252208262 -1.413777777300 -1.347411763284 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 428.8204906373 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: "\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\Attempt 6 unfrozen transition state optimisation.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) = -0.150584705473 A.U. after 2 cycles NFock= 1 Conv=0.63D-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=2.19D-01 Max=3.57D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.35D-02 Max=3.22D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.10D-02 Max=1.20D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.15D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.68D-04 Max=5.31D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=9.48D-05 Max=6.42D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-05 Max=1.12D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=3.17D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.86D-07 Max=7.70D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.35D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.01D-08 Max=1.14D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.30D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.27 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 -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11287 Alpha occ. eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75818 -0.70558 -0.66479 -0.64270 -0.63544 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58029 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52486 -0.51034 -0.50774 Alpha occ. eigenvalues -- -0.48058 -0.47696 -0.42413 -0.41772 -0.41270 Alpha occ. eigenvalues -- -0.40874 -0.38530 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03170 0.03833 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10543 0.10889 0.12433 0.12930 Alpha virt. eigenvalues -- 0.13172 0.14280 0.15948 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18558 0.18735 0.19212 0.19380 0.19807 Alpha virt. eigenvalues -- 0.19881 0.19912 0.20419 0.20812 0.21369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11287 1 1 C 1S 0.13392 -0.00218 0.25128 0.10205 -0.25850 2 1PX -0.02590 0.04413 0.11581 -0.02086 -0.08031 3 1PY -0.05967 0.02184 0.03841 -0.00063 -0.03242 4 1PZ -0.04213 0.02505 -0.04608 0.02510 0.02722 5 2 H 1S 0.03900 0.00865 0.09177 0.06015 -0.10649 6 3 C 1S 0.07467 0.01804 0.32955 0.06209 -0.29356 7 1PX -0.01666 0.01411 0.04242 0.01068 -0.02646 8 1PY -0.02792 -0.00206 -0.04080 -0.00461 0.02882 9 1PZ 0.02465 0.01606 0.12122 0.03388 -0.10935 10 4 H 1S 0.02566 -0.00021 0.09190 0.01253 -0.08218 11 5 C 1S 0.04748 0.03229 0.33948 0.07762 -0.28408 12 1PX -0.02378 -0.01134 -0.11006 -0.02351 0.10261 13 1PY -0.02230 -0.02037 -0.07945 -0.01965 0.04979 14 1PZ 0.00505 0.00985 0.02085 0.00971 -0.01711 15 6 H 1S 0.00924 0.00646 0.09474 0.02171 -0.08058 16 7 C 1S 0.08740 0.11391 0.28259 0.07307 -0.24241 17 1PX -0.01655 -0.01275 -0.02010 -0.00608 0.04149 18 1PY -0.04262 -0.08430 0.03928 0.00721 -0.05235 19 1PZ -0.01373 0.00176 -0.12922 -0.03150 0.05560 20 8 H 1S 0.02913 0.04393 0.07444 0.01980 -0.08669 21 9 C 1S 0.44883 -0.21997 0.00066 0.08825 -0.04991 22 1PX -0.03447 0.03979 0.11536 -0.17619 -0.04374 23 1PY -0.15855 0.09407 0.04705 0.10092 -0.07150 24 1PZ -0.16989 0.09898 -0.04178 0.29507 -0.05282 25 10 C 1S 0.24512 0.45016 0.08893 0.03014 -0.00238 26 1PX -0.03892 -0.06873 0.10817 0.03705 0.10747 27 1PY -0.08206 -0.18791 0.14280 0.03623 -0.11312 28 1PZ 0.04803 0.12048 -0.24785 -0.08267 -0.21803 29 11 O 1S 0.57087 -0.30985 0.00702 -0.34980 0.08537 30 1PX -0.01092 0.01221 0.03203 -0.04513 -0.01164 31 1PY 0.17651 -0.09186 0.01516 -0.06736 -0.00090 32 1PZ 0.24159 -0.12591 -0.00816 -0.04532 0.01228 33 12 O 1S 0.21605 -0.12342 -0.24489 0.72510 -0.01612 34 1PX 0.05650 -0.02227 0.01523 0.02897 -0.03096 35 1PY -0.05579 0.03418 0.05159 -0.08815 -0.01973 36 1PZ -0.11780 0.06437 0.04771 -0.12533 0.00285 37 13 O 1S 0.27586 0.56573 -0.33264 -0.10375 -0.15879 38 1PX 0.05398 0.11149 -0.02786 -0.00764 0.00182 39 1PY 0.09589 0.18620 -0.06356 -0.02077 -0.07905 40 1PZ -0.10617 -0.20580 0.03684 0.00919 -0.00852 41 14 O 1S 0.13093 0.22923 0.42537 0.16071 0.61400 42 1PX -0.04130 -0.06934 -0.05789 -0.01953 -0.05977 43 1PY -0.01489 -0.03835 0.00998 -0.00463 -0.13560 44 1PZ 0.06754 0.12293 0.08212 0.02899 0.06407 45 15 C 1S 0.04650 0.08645 0.09104 0.03887 0.24148 46 1PX -0.00575 -0.00765 0.00266 0.00233 0.01098 47 1PY 0.02850 0.05166 0.07958 0.03149 0.14189 48 1PZ 0.02313 0.04449 0.02610 0.01110 0.05114 49 16 H 1S 0.01113 0.02104 0.02949 0.01296 0.08592 50 17 H 1S 0.02505 0.04780 0.02870 0.01305 0.08967 51 18 H 1S 0.02069 0.03286 0.03306 0.01225 0.08689 52 19 C 1S 0.08355 -0.05173 -0.09985 0.22516 0.02150 53 1PX 0.05612 -0.03217 -0.04829 0.12461 0.00263 54 1PY 0.02845 -0.01760 -0.03916 0.10421 0.00223 55 1PZ -0.01958 0.01045 -0.00092 0.00845 -0.00051 56 20 H 1S 0.03478 -0.02085 -0.03663 0.08072 0.00851 57 21 H 1S 0.01968 -0.01314 -0.03435 0.07746 0.00836 58 22 H 1S 0.04499 -0.02687 -0.03838 0.08049 0.00961 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 1 1 C 1S -0.34739 0.02043 -0.27761 0.24089 -0.02140 2 1PX 0.14170 0.10570 0.01598 -0.08923 -0.15425 3 1PY 0.05576 0.09876 -0.02314 -0.08906 -0.10537 4 1PZ 0.04249 -0.06531 0.10472 0.06009 0.10743 5 2 H 1S -0.13929 -0.00922 -0.08094 0.12657 0.03264 6 3 C 1S -0.08541 0.27127 -0.20977 -0.23107 -0.26909 7 1PX 0.13053 0.04560 0.14876 -0.16515 0.11918 8 1PY 0.03324 0.02695 0.04001 -0.08303 0.02945 9 1PZ -0.00553 0.02978 0.01669 0.04002 0.07899 10 4 H 1S -0.04502 0.10742 -0.11360 -0.11802 -0.17651 11 5 C 1S 0.16149 0.18176 0.21426 -0.26496 0.28302 12 1PX 0.03685 -0.08622 0.09094 0.04075 0.16072 13 1PY -0.04710 0.05476 -0.03813 -0.08616 0.04268 14 1PZ 0.05874 -0.08228 0.12974 0.14514 0.14153 15 6 H 1S 0.06895 0.07278 0.11404 -0.14353 0.20789 16 7 C 1S 0.25605 -0.16866 0.33516 0.25290 0.09657 17 1PX 0.05466 -0.02536 0.07110 -0.02912 0.08258 18 1PY -0.03355 0.16991 0.05624 -0.13948 0.26078 19 1PZ -0.03015 -0.04084 0.01269 0.10990 -0.02382 20 8 H 1S 0.10180 -0.07320 0.17418 0.14348 0.08556 21 9 C 1S -0.30895 -0.13913 -0.04983 0.13264 0.22202 22 1PX -0.07044 0.01849 -0.13559 0.13819 -0.00852 23 1PY -0.18421 -0.03873 -0.09764 0.09485 0.03613 24 1PZ -0.15432 -0.08249 0.02569 0.02704 0.07746 25 10 C 1S 0.16701 -0.27285 0.01925 0.14740 -0.24265 26 1PX 0.05690 -0.08411 -0.00686 -0.01353 -0.01433 27 1PY 0.12113 -0.15095 0.12387 0.19366 -0.08038 28 1PZ -0.03465 0.10360 0.09094 0.05044 0.04310 29 11 O 1S 0.17503 0.05137 0.08529 -0.11219 -0.16479 30 1PX -0.03357 0.00069 -0.03505 0.03917 -0.02498 31 1PY -0.05743 -0.02234 -0.03463 0.03835 0.05925 32 1PZ -0.03916 -0.03238 0.00567 0.03068 0.11021 33 12 O 1S 0.00860 -0.03068 0.16102 -0.21139 -0.22791 34 1PX -0.29338 -0.18704 0.12187 -0.03217 0.16035 35 1PY -0.17156 -0.10045 0.06616 -0.03858 0.00832 36 1PZ 0.06457 0.04598 -0.02787 0.00028 -0.12039 37 13 O 1S -0.08212 0.16911 -0.04528 -0.17367 0.22765 38 1PX 0.01745 -0.02387 0.00170 0.00455 -0.04695 39 1PY 0.04015 -0.06225 0.03011 0.07951 -0.09354 40 1PZ -0.00576 0.02324 0.02510 -0.00159 0.09396 41 14 O 1S -0.01053 -0.06024 -0.15217 -0.17118 0.20443 42 1PX -0.01365 0.03812 0.02284 -0.01162 0.08026 43 1PY 0.14603 -0.27592 -0.13216 -0.05814 -0.05714 44 1PZ 0.09842 -0.20384 -0.09475 -0.02081 -0.14861 45 15 C 1S -0.19001 0.42498 0.35821 0.28325 -0.15469 46 1PX -0.00836 0.01651 0.00662 -0.00643 0.04037 47 1PY -0.02354 0.01578 -0.05407 -0.07882 0.13646 48 1PZ 0.00352 -0.02048 -0.03377 -0.03131 0.00131 49 16 H 1S -0.08643 0.20112 0.18113 0.14487 -0.06877 50 17 H 1S -0.07668 0.17764 0.16273 0.13674 -0.11159 51 18 H 1S -0.07845 0.18294 0.16679 0.14212 -0.10127 52 19 C 1S 0.38423 0.28152 -0.34187 0.30407 0.16416 53 1PX 0.01690 -0.00523 0.05862 -0.07961 -0.08928 54 1PY 0.03484 0.01189 0.03789 -0.07138 -0.12598 55 1PZ 0.02289 0.01637 -0.00764 -0.00593 -0.06000 56 20 H 1S 0.16025 0.12130 -0.16233 0.15676 0.11197 57 21 H 1S 0.17592 0.13416 -0.17350 0.15638 0.07182 58 22 H 1S 0.15680 0.11763 -0.15791 0.15264 0.12451 11 12 13 14 15 O O O O O Eigenvalues -- -0.75818 -0.70558 -0.66479 -0.64270 -0.63544 1 1 C 1S -0.23226 -0.20566 -0.01614 0.08771 0.00752 2 1PX -0.08298 0.05392 -0.16664 -0.18808 -0.05150 3 1PY -0.12451 -0.02575 -0.23323 0.15390 -0.13542 4 1PZ -0.10406 -0.19391 -0.22617 0.12396 0.14882 5 2 H 1S -0.18801 -0.20484 -0.16598 0.19090 0.05023 6 3 C 1S 0.10759 0.26542 -0.02119 0.06214 -0.04816 7 1PX 0.17335 -0.04877 -0.05329 -0.05715 0.20543 8 1PY 0.06580 0.02158 -0.03118 0.17169 0.03887 9 1PZ -0.15337 -0.26072 -0.19636 -0.16150 0.00135 10 4 H 1S 0.12371 0.28793 0.11231 0.15793 -0.04499 11 5 C 1S 0.17913 -0.16820 0.09874 0.04674 0.10790 12 1PX 0.05786 -0.08573 0.24654 0.16636 0.02749 13 1PY 0.07829 -0.05224 0.07577 0.25568 0.12045 14 1PZ -0.18159 -0.07441 0.00921 -0.07157 -0.21199 15 6 H 1S 0.15202 -0.13522 0.19872 0.21657 0.13567 16 7 C 1S -0.16762 0.18387 0.03711 -0.01886 -0.13075 17 1PX 0.05878 0.04361 0.14967 0.09917 -0.13781 18 1PY -0.10190 -0.14162 0.01924 0.00359 -0.22889 19 1PZ -0.11523 0.21114 0.05798 0.27093 -0.07189 20 8 H 1S -0.14779 0.19078 0.08061 0.17132 -0.17017 21 9 C 1S 0.21524 0.07693 0.12049 -0.08416 0.00160 22 1PX -0.08567 -0.11990 0.34292 -0.09763 0.15344 23 1PY -0.01503 -0.04202 0.16705 0.16455 -0.06030 24 1PZ 0.05866 -0.01863 -0.14435 0.04286 0.12505 25 10 C 1S 0.19592 -0.03574 -0.00627 0.05729 0.12886 26 1PX 0.05168 0.00249 0.05982 0.15112 -0.25455 27 1PY -0.06012 0.21528 -0.00565 -0.08075 0.16238 28 1PZ -0.10630 0.20368 0.02066 0.14321 0.12748 29 11 O 1S -0.23138 -0.15887 -0.13457 0.25209 0.08277 30 1PX -0.05179 -0.07363 0.25959 -0.08573 0.13441 31 1PY 0.07764 0.07190 0.23015 -0.08685 -0.13358 32 1PZ 0.15031 0.09925 0.02390 -0.26573 0.00765 33 12 O 1S -0.19338 -0.08383 0.14812 0.03026 0.03945 34 1PX 0.19677 0.08383 -0.29921 0.07920 0.10024 35 1PY -0.00655 -0.02833 0.01145 0.23267 -0.04211 36 1PZ -0.18690 -0.15828 0.25891 -0.00952 0.18758 37 13 O 1S -0.17013 0.04454 0.01202 -0.17992 -0.19544 38 1PX 0.07018 -0.01368 0.03982 0.21723 -0.10964 39 1PY 0.02713 0.11365 -0.01348 0.10699 0.33662 40 1PZ -0.13974 0.16663 0.02485 -0.04991 -0.09453 41 14 O 1S -0.22235 0.17734 0.00147 -0.01926 0.06214 42 1PX -0.10524 0.15984 0.03744 0.14304 -0.07117 43 1PY 0.09051 -0.07847 0.00479 -0.14683 -0.09179 44 1PZ 0.24102 -0.27248 0.01898 0.10646 -0.31842 45 15 C 1S 0.11969 -0.04205 0.00259 -0.02486 -0.03295 46 1PX -0.05901 0.09846 0.01509 0.09956 -0.01252 47 1PY -0.17412 0.15670 -0.01199 0.03617 0.21262 48 1PZ 0.03241 -0.08404 0.00483 0.09340 -0.16403 49 16 H 1S 0.03543 0.04248 0.00736 -0.01163 0.02909 50 17 H 1S 0.12639 -0.11158 0.00973 0.02592 -0.18689 51 18 H 1S 0.08872 -0.06418 -0.00649 -0.09621 0.02112 52 19 C 1S 0.09249 0.00465 -0.03024 0.05014 0.01969 53 1PX -0.06057 0.00450 0.01757 -0.16066 -0.00016 54 1PY -0.12529 -0.04712 0.20167 -0.05096 -0.08286 55 1PZ -0.08979 -0.08029 0.21090 -0.04806 0.12190 56 20 H 1S 0.07960 0.01221 -0.08158 0.01178 0.08228 57 21 H 1S 0.01594 -0.03800 0.09590 0.07413 0.03876 58 22 H 1S 0.10484 0.04842 -0.15443 0.08793 -0.06300 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58029 -0.55331 1 1 C 1S -0.02300 0.00161 0.06609 -0.13004 -0.08429 2 1PX -0.09591 -0.02440 0.02541 0.06112 -0.05903 3 1PY -0.09388 0.02863 0.05229 -0.18469 0.03807 4 1PZ 0.01664 -0.02660 0.07383 -0.18844 0.33128 5 2 H 1S -0.01375 -0.00936 0.07510 -0.24018 0.17959 6 3 C 1S 0.02102 -0.07551 -0.04852 0.00136 0.03872 7 1PX 0.05273 0.05154 0.08641 0.10118 0.31643 8 1PY -0.01482 -0.02574 0.00243 -0.13239 0.18528 9 1PZ -0.14734 0.11640 0.17906 0.10007 -0.01511 10 4 H 1S 0.09740 -0.12231 -0.15335 -0.09483 0.01368 11 5 C 1S -0.00606 0.05631 0.04627 -0.00230 -0.03930 12 1PX 0.04553 0.00507 -0.03513 -0.20575 -0.28822 13 1PY -0.08081 -0.01932 0.03544 -0.27219 0.04374 14 1PZ -0.06654 -0.04608 -0.11798 0.07478 -0.18980 15 6 H 1S -0.00891 0.02715 0.03066 -0.23711 -0.14451 16 7 C 1S 0.01458 -0.06847 -0.11919 0.04090 0.03530 17 1PX 0.04602 -0.04468 -0.01782 0.00080 -0.10595 18 1PY -0.13831 -0.12829 -0.16103 0.08816 -0.04110 19 1PZ -0.11762 -0.16869 -0.09404 -0.18833 0.20217 20 8 H 1S -0.07858 -0.16966 -0.15075 -0.08628 0.12696 21 9 C 1S -0.03682 0.01289 0.02016 0.02908 0.06310 22 1PX 0.04780 -0.16258 0.02593 0.04957 -0.00843 23 1PY 0.08840 0.24758 -0.08840 0.09174 -0.12317 24 1PZ 0.13762 -0.20879 -0.02972 0.06126 -0.04616 25 10 C 1S -0.05180 0.05818 0.04624 -0.00337 -0.04126 26 1PX 0.08952 -0.07726 0.26585 0.03893 0.01672 27 1PY 0.19254 0.11589 0.07519 -0.09658 0.03646 28 1PZ -0.10180 0.02803 0.17373 0.07897 -0.03593 29 11 O 1S 0.22487 -0.02851 -0.09895 0.09607 -0.14048 30 1PX 0.06308 -0.16457 -0.00246 0.08944 0.02261 31 1PY -0.16130 0.26103 0.03779 -0.01232 0.11087 32 1PZ -0.20582 -0.15540 0.14199 -0.12530 0.27700 33 12 O 1S 0.07489 0.00569 -0.04337 0.11625 0.02024 34 1PX 0.19593 -0.27010 -0.06584 0.18287 -0.03394 35 1PY 0.17836 0.32916 -0.17631 0.27535 0.16059 36 1PZ 0.12806 -0.25433 0.01648 0.13041 0.11458 37 13 O 1S 0.32047 -0.00183 0.00232 -0.10859 0.07258 38 1PX -0.12680 -0.06498 0.25400 0.13995 -0.05690 39 1PY -0.18491 0.11403 0.06902 0.03011 -0.10267 40 1PZ 0.28827 0.02258 0.17387 -0.10524 0.09578 41 14 O 1S 0.10106 0.04589 0.07427 -0.07112 0.00029 42 1PX 0.07772 -0.00106 0.46761 0.12687 -0.03969 43 1PY 0.38516 0.08158 0.07652 -0.26935 -0.01958 44 1PZ -0.01825 -0.14411 0.08554 0.05291 0.07345 45 15 C 1S 0.07636 0.01847 0.02790 -0.03584 0.00380 46 1PX 0.00246 0.01983 0.38929 0.17859 -0.07369 47 1PY -0.23449 0.01775 -0.13643 0.11546 -0.04024 48 1PZ -0.16330 -0.14129 -0.00784 0.17291 0.14482 49 16 H 1S 0.13784 0.08129 0.21960 -0.02320 -0.10131 50 17 H 1S 0.04899 -0.07107 0.09168 0.04045 0.09235 51 18 H 1S 0.10139 0.02893 -0.20264 -0.18104 0.00848 52 19 C 1S 0.05480 -0.00181 -0.02665 0.04373 -0.00058 53 1PX -0.15507 -0.21791 0.13864 -0.25868 -0.26893 54 1PY -0.14271 0.28438 0.02522 -0.10230 0.17061 55 1PZ 0.05278 -0.20775 0.04665 0.08969 0.20248 56 20 H 1S 0.08962 -0.25641 0.01031 0.04670 -0.12224 57 21 H 1S 0.09405 0.08941 -0.05937 0.16809 0.26737 58 22 H 1S 0.02880 0.16170 -0.07015 0.01625 -0.08926 21 22 23 24 25 O O O O O Eigenvalues -- -0.53451 -0.52678 -0.52486 -0.51034 -0.50774 1 1 C 1S -0.04171 0.01780 0.01644 0.02317 -0.04901 2 1PX 0.03797 0.06323 -0.04303 0.25938 -0.03943 3 1PY 0.20564 -0.03563 -0.06890 0.08721 -0.15595 4 1PZ -0.08361 -0.11203 -0.04736 -0.31883 -0.05649 5 2 H 1S -0.00928 -0.08245 -0.04406 -0.19310 -0.10347 6 3 C 1S 0.00830 0.01663 -0.02574 0.01340 0.01145 7 1PX -0.08106 0.00880 0.14660 -0.23107 0.25919 8 1PY 0.04280 -0.04816 -0.02383 -0.07379 0.05795 9 1PZ 0.15447 0.15554 0.13158 0.32102 0.18914 10 4 H 1S -0.08849 -0.11165 -0.13192 -0.20977 -0.16041 11 5 C 1S -0.00412 0.00327 0.03045 -0.00970 -0.00557 12 1PX -0.04780 -0.05282 -0.05265 0.13050 -0.27913 13 1PY 0.03698 0.02411 0.02641 0.30758 0.12369 14 1PZ 0.05528 -0.04215 -0.19222 -0.05937 -0.17894 15 6 H 1S -0.01738 -0.01285 0.01637 0.22727 -0.08952 16 7 C 1S -0.03964 -0.05104 -0.00713 -0.06185 -0.01259 17 1PX 0.05307 0.06792 -0.00663 -0.04779 -0.05376 18 1PY 0.07846 0.04083 -0.23533 -0.12684 0.11520 19 1PZ 0.04157 0.09718 0.01770 0.21983 0.37097 20 8 H 1S 0.03068 0.05994 -0.03803 0.08226 0.26619 21 9 C 1S 0.00874 0.00749 0.00862 -0.02617 0.02327 22 1PX -0.19585 0.12772 0.00085 -0.04357 0.12719 23 1PY 0.07446 -0.13105 0.18213 -0.11786 0.15572 24 1PZ -0.17119 0.13365 -0.06984 0.02584 -0.03278 25 10 C 1S 0.01670 -0.01455 -0.00996 0.00226 -0.03744 26 1PX 0.08389 0.25488 0.14822 -0.11086 -0.09063 27 1PY -0.08954 -0.09603 0.18513 0.11723 -0.12775 28 1PZ 0.04678 0.13147 0.09217 -0.02332 -0.06525 29 11 O 1S -0.08597 0.01747 0.04378 -0.03045 0.04343 30 1PX -0.21022 0.20591 -0.03337 -0.00994 0.16049 31 1PY 0.32446 -0.27278 0.15901 -0.09650 0.12047 32 1PZ -0.02557 0.15391 -0.23785 0.14296 -0.20764 33 12 O 1S 0.04421 0.01439 -0.00209 0.06204 0.04655 34 1PX 0.12450 0.01313 -0.03714 0.13255 -0.04095 35 1PY 0.09060 0.03224 -0.06162 0.12757 0.00401 36 1PZ 0.13072 -0.02471 -0.02872 0.04651 0.00405 37 13 O 1S -0.06190 -0.04569 0.10427 0.03921 -0.04823 38 1PX 0.19407 0.44249 0.11473 -0.25228 -0.10892 39 1PY 0.06575 0.01159 -0.05539 0.06322 -0.00555 40 1PZ -0.03581 0.12007 0.35453 0.07192 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1 1 1 C 1S 1.15510 2 1PX 0.98483 3 1PY 1.04153 4 1PZ 1.06458 5 2 H 1S 0.80118 6 3 C 1S 1.11533 7 1PX 0.96051 8 1PY 0.95126 9 1PZ 1.04850 10 4 H 1S 0.82658 11 5 C 1S 1.11126 12 1PX 1.01691 13 1PY 1.01733 14 1PZ 0.98197 15 6 H 1S 0.83035 16 7 C 1S 1.14495 17 1PX 0.97282 18 1PY 0.99455 19 1PZ 1.08592 20 8 H 1S 0.82252 21 9 C 1S 1.09362 22 1PX 0.77437 23 1PY 0.77761 24 1PZ 0.74520 25 10 C 1S 1.08749 26 1PX 0.69933 27 1PY 0.85464 28 1PZ 0.74582 29 11 O 1S 1.85206 30 1PX 1.76232 31 1PY 1.48693 32 1PZ 1.40001 33 12 O 1S 1.84942 34 1PX 1.40528 35 1PY 1.58317 36 1PZ 1.58893 37 13 O 1S 1.85281 38 1PX 1.52254 39 1PY 1.60196 40 1PZ 1.53862 41 14 O 1S 1.85014 42 1PX 1.72741 43 1PY 1.36707 44 1PZ 1.47294 45 15 C 1S 1.10752 46 1PX 1.15669 47 1PY 0.80124 48 1PZ 1.11639 49 16 H 1S 0.84458 50 17 H 1S 0.84490 51 18 H 1S 0.84224 52 19 C 1S 1.10532 53 1PX 0.93211 54 1PY 0.98687 55 1PZ 1.15372 56 20 H 1S 0.84992 57 21 H 1S 0.84337 58 22 H 1S 0.84746 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 4.198238 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822520 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390797 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.387269 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501321 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426816 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 6.515930 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417559 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.181843 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844576 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842243 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 4.178027 0.000000 0.000000 0.000000 20 H 0.000000 0.849923 0.000000 0.000000 21 H 0.000000 0.000000 0.843368 0.000000 22 H 0.000000 0.000000 0.000000 0.847460 Mulliken charges: 1 1 C -0.246042 2 H 0.198821 3 C -0.075598 4 H 0.173422 5 C -0.127471 6 H 0.169654 7 C -0.198238 8 H 0.177480 9 C 0.609203 10 C 0.612731 11 O -0.501321 12 O -0.426816 13 O -0.515930 14 O -0.417559 15 C -0.181843 16 H 0.155424 17 H 0.155103 18 H 0.157757 19 C -0.178027 20 H 0.150077 21 H 0.156632 22 H 0.152540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047222 3 C 0.097824 5 C 0.042182 7 C -0.020758 9 C 0.609203 10 C 0.612731 11 O -0.501321 12 O -0.426816 13 O -0.515930 14 O -0.417559 15 C 0.286441 19 C 0.281223 APT charges: 1 1 C -0.390037 2 H 0.151833 3 C -0.163924 4 H 0.197905 5 C -0.260942 6 H 0.214067 7 C -0.273887 8 H 0.200788 9 C 1.489218 10 C 1.331130 11 O -0.794052 12 O -0.846471 13 O -0.791138 14 O -0.733842 15 C -0.110185 16 H 0.152980 17 H 0.154842 18 H 0.136308 19 C -0.108155 20 H 0.133824 21 H 0.156821 22 H 0.152974 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238204 3 C 0.033981 5 C -0.046875 7 C -0.073099 9 C 1.489218 10 C 1.331130 11 O -0.794052 12 O -0.846471 13 O -0.791138 14 O -0.733842 15 C 0.333945 19 C 0.335464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1291 Y= 1.7911 Z= -0.3144 Tot= 1.8231 N-N= 4.288204906373D+02 E-N=-7.730781823256D+02 KE=-3.963133927644D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184227 -0.987905 2 O -1.179569 -0.978796 3 O -1.130652 -1.018638 4 O -1.122907 -0.923362 5 O -1.112866 -0.993095 6 O -0.991571 -0.935102 7 O -0.962730 -0.910513 8 O -0.904156 -0.892160 9 O -0.874397 -0.852918 10 O -0.796486 -0.739754 11 O -0.758177 -0.684743 12 O -0.705577 -0.653701 13 O -0.664786 -0.573331 14 O -0.642697 -0.568734 15 O -0.635444 -0.542680 16 O -0.616100 -0.488783 17 O -0.609758 -0.522727 18 O -0.601124 -0.519224 19 O -0.580289 -0.511716 20 O -0.553307 -0.501633 21 O -0.534515 -0.481971 22 O -0.526781 -0.464690 23 O -0.524856 -0.463262 24 O -0.510343 -0.467773 25 O -0.507744 -0.461909 26 O -0.480576 -0.397627 27 O -0.476960 -0.401930 28 O -0.424126 -0.305342 29 O -0.417717 -0.285586 30 O -0.412701 -0.286105 31 O -0.408738 -0.264674 32 O -0.385299 -0.361754 33 O -0.379138 -0.373532 34 V -0.053853 -0.304619 35 V -0.003560 -0.281431 36 V 0.031701 -0.218129 37 V 0.038334 -0.215242 38 V 0.045162 -0.195842 39 V 0.050700 -0.199419 40 V 0.105429 -0.184256 41 V 0.108892 -0.185987 42 V 0.124331 -0.121466 43 V 0.129302 -0.112400 44 V 0.131718 -0.180804 45 V 0.142804 -0.183112 46 V 0.159478 -0.108539 47 V 0.168282 -0.137955 48 V 0.175331 -0.189259 49 V 0.185584 -0.258344 50 V 0.187352 -0.233090 51 V 0.192116 -0.247970 52 V 0.193805 -0.230884 53 V 0.198069 -0.244824 54 V 0.198805 -0.235680 55 V 0.199118 -0.249739 56 V 0.204194 -0.249940 57 V 0.208122 -0.264331 58 V 0.213689 -0.275559 Total kinetic energy from orbitals=-3.963133927644D+01 Exact polarizability: 102.075 11.750 75.505 -1.243 -4.161 84.236 Approx polarizability: 69.708 11.979 54.092 -4.396 -1.850 74.028 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 --- -691.5490 -1.3509 -1.1089 -0.5582 0.0815 0.0928 Low frequencies --- 0.7935 21.4624 35.1823 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 215.9202927 105.9083509 101.2861988 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 -- -691.5490 21.4624 35.1823 Red. masses -- 3.1409 6.4995 4.1178 Frc consts -- 0.8850 0.0018 0.0030 IR Inten -- 25.1184 5.0597 1.7846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 -0.16 0.00 0.06 -0.07 -0.03 -0.02 0.02 2 1 0.26 -0.33 0.17 0.00 0.07 -0.07 0.00 -0.03 0.03 3 6 -0.07 -0.10 0.02 0.05 0.01 -0.05 -0.05 -0.02 0.00 4 1 0.14 -0.28 -0.06 0.08 0.00 -0.06 -0.07 -0.01 0.01 5 6 -0.01 0.00 0.13 0.03 -0.03 -0.02 -0.04 -0.03 -0.02 6 1 -0.21 0.27 0.17 0.06 -0.06 -0.01 -0.04 -0.02 -0.02 7 6 0.32 0.01 0.03 -0.04 -0.01 -0.01 -0.02 -0.04 -0.03 8 1 0.59 -0.10 -0.02 -0.06 0.00 -0.01 0.00 -0.05 -0.03 9 6 -0.07 0.04 -0.05 -0.04 0.10 -0.09 -0.08 0.02 0.03 10 6 -0.02 0.03 0.01 -0.07 -0.01 0.02 0.02 -0.04 -0.04 11 8 -0.01 -0.02 -0.01 -0.19 0.31 -0.24 -0.11 0.02 0.03 12 8 -0.02 -0.01 0.00 0.14 -0.14 0.11 -0.08 0.07 0.03 13 8 -0.01 0.01 0.00 -0.12 0.02 0.01 -0.03 -0.06 -0.09 14 8 -0.01 0.01 0.00 -0.02 -0.05 0.05 0.16 -0.01 0.01 15 6 0.00 0.01 0.00 0.08 -0.08 0.13 0.36 -0.05 0.05 16 1 0.00 0.01 0.01 0.16 -0.09 0.21 0.41 0.04 0.08 17 1 0.00 0.01 0.00 0.02 -0.02 0.18 0.43 0.00 0.08 18 1 0.00 0.00 0.00 0.13 -0.15 0.04 0.40 -0.21 0.02 19 6 -0.01 -0.01 0.01 0.17 -0.17 0.13 -0.14 0.14 0.02 20 1 0.00 -0.01 0.00 0.28 -0.20 -0.07 -0.18 0.10 -0.05 21 1 -0.01 -0.01 0.00 0.25 -0.31 0.31 -0.09 0.15 0.07 22 1 -0.01 -0.01 0.00 0.00 -0.03 0.17 -0.18 0.21 0.03 4 5 6 A A A Frequencies -- 45.2614 69.3013 83.8132 Red. masses -- 1.0553 5.7347 1.0796 Frc consts -- 0.0013 0.0162 0.0045 IR Inten -- 0.3071 1.1028 0.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 0.01 -0.01 2 1 0.00 0.00 0.00 0.00 -0.09 0.06 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.01 0.01 0.00 4 1 -0.01 -0.01 0.00 -0.08 0.00 0.03 0.02 0.01 0.00 5 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.00 -0.01 -0.04 0.02 -0.02 0.01 0.00 0.02 7 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.01 0.04 0.00 0.00 -0.01 0.01 9 6 0.00 -0.01 0.01 -0.04 0.00 -0.03 0.01 0.01 0.00 10 6 0.01 0.01 0.01 0.11 -0.01 0.05 -0.02 0.00 -0.01 11 8 0.01 -0.02 0.01 -0.12 0.14 -0.13 0.02 -0.01 0.01 12 8 0.00 0.00 0.00 -0.01 -0.07 0.01 0.00 0.01 -0.01 13 8 0.02 0.01 0.02 0.39 -0.02 0.19 -0.04 0.00 -0.03 14 8 -0.01 0.00 0.00 -0.13 -0.01 -0.06 0.00 0.00 0.00 15 6 -0.02 0.00 0.01 0.00 -0.06 0.08 0.00 -0.01 0.02 16 1 -0.02 -0.01 0.00 -0.16 0.01 -0.11 -0.35 0.16 -0.40 17 1 -0.02 0.00 0.01 0.33 0.02 0.10 0.57 -0.01 -0.06 18 1 -0.02 0.01 0.01 -0.09 -0.26 0.34 -0.20 -0.18 0.53 19 6 -0.01 0.01 -0.04 -0.12 0.07 -0.14 0.02 -0.01 0.01 20 1 0.13 -0.12 -0.58 -0.30 0.04 -0.04 0.05 -0.01 0.00 21 1 0.20 -0.28 0.40 -0.18 0.20 -0.29 0.02 -0.03 0.02 22 1 -0.37 0.46 0.05 0.05 0.07 -0.19 0.00 -0.02 0.01 7 8 9 A A A Frequencies -- 101.1663 128.7307 164.9059 Red. masses -- 4.0888 4.2450 4.5536 Frc consts -- 0.0247 0.0414 0.0730 IR Inten -- 0.8327 4.1991 1.7687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.15 0.04 -0.09 0.04 0.03 -0.06 -0.05 2 1 0.08 -0.08 0.23 0.04 -0.05 0.02 -0.04 -0.12 -0.03 3 6 -0.14 0.15 0.09 -0.01 -0.11 -0.03 0.02 0.10 0.03 4 1 -0.30 0.27 0.13 -0.07 -0.17 -0.03 0.06 0.18 0.04 5 6 -0.03 0.06 -0.09 0.01 -0.03 -0.08 -0.04 0.14 0.12 6 1 -0.03 0.05 -0.16 0.00 -0.03 -0.17 -0.09 0.23 0.25 7 6 0.12 0.00 -0.12 0.06 0.05 -0.01 -0.02 0.02 0.02 8 1 0.28 -0.03 -0.15 0.07 0.11 -0.03 -0.06 -0.07 0.05 9 6 0.02 0.04 0.10 0.02 -0.08 0.05 0.10 -0.13 -0.06 10 6 0.02 0.00 -0.09 0.05 0.04 0.04 -0.06 0.03 -0.07 11 8 0.11 0.08 0.06 -0.07 0.05 -0.05 0.03 -0.13 -0.05 12 8 -0.04 -0.05 0.02 0.09 -0.18 0.13 0.21 -0.13 0.07 13 8 -0.07 0.08 -0.05 -0.11 0.07 -0.02 -0.07 0.03 -0.07 14 8 0.02 -0.12 -0.04 0.20 0.02 0.11 -0.15 0.01 -0.10 15 6 -0.03 -0.16 0.12 -0.10 0.11 -0.06 0.03 -0.07 0.09 16 1 0.01 -0.29 0.18 -0.26 0.09 -0.22 0.11 -0.09 0.18 17 1 -0.10 -0.06 0.20 -0.05 -0.03 -0.17 0.02 0.07 0.20 18 1 -0.01 -0.17 0.08 -0.20 0.32 0.09 0.08 -0.23 0.03 19 6 0.01 -0.07 -0.15 -0.12 0.09 -0.10 -0.06 0.18 0.05 20 1 -0.01 -0.08 -0.15 -0.40 -0.02 -0.11 -0.34 0.07 0.04 21 1 -0.08 -0.12 -0.24 -0.13 0.24 -0.20 0.04 0.40 0.06 22 1 0.14 -0.03 -0.19 0.03 0.22 -0.15 -0.08 0.27 0.06 10 11 12 A A A Frequencies -- 180.1061 250.6956 271.7136 Red. masses -- 4.2992 3.6817 6.5217 Frc consts -- 0.0822 0.1363 0.2837 IR Inten -- 5.5776 1.1923 16.8686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.02 0.00 0.06 -0.09 -0.18 0.30 -0.19 2 1 -0.05 -0.20 0.04 -0.02 0.20 -0.17 -0.10 0.29 -0.16 3 6 -0.06 0.14 0.06 0.12 -0.06 -0.06 -0.07 0.18 -0.12 4 1 -0.08 0.31 0.09 0.27 -0.21 -0.11 0.06 0.20 -0.13 5 6 -0.08 0.12 0.09 0.01 0.07 0.11 -0.11 -0.01 0.01 6 1 -0.12 0.19 0.19 -0.04 0.16 0.24 -0.09 0.01 0.15 7 6 -0.02 -0.01 -0.01 -0.08 0.03 0.06 -0.13 -0.07 -0.08 8 1 -0.09 -0.03 0.02 -0.24 -0.02 0.12 -0.04 -0.09 -0.08 9 6 -0.02 -0.04 -0.12 -0.04 0.05 0.06 -0.03 0.12 -0.03 10 6 0.12 -0.01 -0.02 0.05 0.04 -0.08 -0.07 -0.11 0.04 11 8 -0.06 -0.03 -0.12 -0.13 -0.03 0.12 0.12 -0.04 0.09 12 8 -0.02 0.07 -0.11 -0.02 0.00 0.10 0.13 -0.10 0.14 13 8 0.07 0.01 -0.02 0.07 -0.04 -0.15 0.08 -0.10 0.13 14 8 0.25 -0.11 0.07 0.09 0.01 -0.07 0.09 -0.13 0.12 15 6 -0.14 -0.06 0.04 -0.09 -0.05 0.13 0.02 -0.05 -0.14 16 1 -0.25 -0.24 -0.05 -0.11 -0.27 0.16 -0.01 0.08 -0.20 17 1 -0.22 -0.12 0.01 -0.17 0.07 0.24 0.03 -0.22 -0.27 18 1 -0.21 0.20 0.13 -0.11 0.02 0.17 0.00 0.08 -0.13 19 6 -0.01 0.02 0.15 0.04 -0.05 -0.13 0.01 0.07 -0.05 20 1 0.08 0.06 0.17 0.05 -0.05 -0.16 -0.17 -0.01 -0.09 21 1 0.09 0.04 0.26 -0.08 -0.15 -0.24 -0.01 0.14 -0.12 22 1 -0.19 -0.08 0.21 0.21 0.01 -0.18 0.12 0.19 -0.09 13 14 15 A A A Frequencies -- 291.8708 349.0445 387.9226 Red. masses -- 4.9889 3.8101 4.1767 Frc consts -- 0.2504 0.2735 0.3703 IR Inten -- 21.7660 12.7656 1.0838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.10 0.05 0.04 -0.03 0.03 0.00 0.09 -0.10 2 1 -0.09 0.19 -0.01 -0.02 0.14 -0.08 0.00 0.09 -0.11 3 6 -0.05 -0.15 -0.03 0.06 -0.17 -0.04 0.18 0.15 0.05 4 1 -0.01 -0.41 -0.08 0.17 -0.46 -0.10 0.22 0.38 0.07 5 6 -0.06 -0.08 -0.03 -0.05 0.14 0.12 0.21 -0.05 0.01 6 1 -0.06 -0.09 -0.10 -0.21 0.34 0.27 0.37 -0.24 -0.03 7 6 -0.07 0.02 0.05 -0.07 0.03 0.00 0.05 -0.01 0.02 8 1 -0.05 0.03 0.03 -0.22 -0.07 0.07 -0.05 -0.01 0.05 9 6 0.00 0.03 0.01 0.00 0.00 0.07 -0.08 0.03 -0.01 10 6 0.01 0.03 -0.02 0.02 0.00 -0.08 0.03 0.03 -0.03 11 8 0.30 0.14 -0.07 0.10 0.10 -0.01 0.01 -0.02 0.03 12 8 -0.01 -0.07 -0.04 -0.06 0.00 0.00 -0.13 -0.17 -0.03 13 8 0.06 -0.13 -0.15 -0.02 0.20 0.08 0.00 0.09 0.01 14 8 0.05 0.07 -0.04 0.00 -0.14 -0.04 0.01 0.00 -0.04 15 6 -0.07 0.02 0.15 0.05 -0.12 -0.16 0.01 0.00 -0.01 16 1 -0.09 -0.18 0.17 0.05 0.02 -0.18 0.00 -0.02 -0.01 17 1 -0.13 0.13 0.24 0.09 -0.19 -0.23 0.01 0.02 0.01 18 1 -0.09 0.05 0.18 0.06 -0.12 -0.17 0.00 -0.01 0.00 19 6 -0.12 0.03 0.13 -0.06 -0.02 0.04 -0.24 -0.11 0.08 20 1 -0.20 0.01 0.15 -0.04 -0.01 0.04 -0.31 -0.12 0.11 21 1 0.01 0.17 0.23 -0.03 -0.01 0.06 -0.12 0.03 0.15 22 1 -0.27 0.02 0.18 -0.09 -0.03 0.05 -0.34 -0.12 0.11 16 17 18 A A A Frequencies -- 479.7292 574.3568 606.8428 Red. masses -- 5.2977 4.3550 6.0112 Frc consts -- 0.7183 0.8464 1.3043 IR Inten -- 5.7086 8.2527 5.2902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.11 0.11 -0.06 0.15 0.11 -0.02 -0.07 -0.15 2 1 -0.26 0.02 0.12 -0.26 0.32 -0.06 0.08 -0.08 -0.11 3 6 -0.06 -0.08 0.17 0.01 -0.01 0.06 -0.04 0.05 -0.11 4 1 -0.05 -0.15 0.15 0.00 -0.32 0.00 -0.07 0.48 -0.03 5 6 0.03 -0.23 0.03 0.04 0.11 -0.05 -0.13 -0.11 0.01 6 1 0.23 -0.52 -0.23 0.10 0.00 -0.30 -0.14 -0.07 0.05 7 6 -0.08 -0.02 0.16 0.05 0.20 0.08 0.03 -0.02 0.15 8 1 -0.16 -0.07 0.18 0.02 0.33 0.04 -0.32 0.31 0.15 9 6 -0.04 0.04 -0.12 0.07 0.00 -0.03 -0.08 -0.01 0.01 10 6 0.04 0.05 -0.12 0.12 0.11 0.13 0.47 -0.04 0.20 11 8 -0.04 -0.10 -0.02 -0.10 -0.05 0.01 0.10 0.04 -0.02 12 8 0.11 0.02 0.00 0.03 -0.04 -0.09 -0.03 0.04 0.10 13 8 0.01 0.23 0.03 0.01 -0.10 -0.14 -0.14 0.04 -0.05 14 8 0.07 -0.01 -0.12 -0.10 -0.13 0.10 -0.09 0.00 -0.08 15 6 0.01 -0.05 -0.03 0.01 -0.13 -0.08 0.01 -0.04 -0.03 16 1 -0.02 -0.14 -0.04 0.08 0.17 -0.08 0.03 -0.01 -0.01 17 1 0.00 0.02 0.02 0.05 -0.28 -0.21 0.01 -0.01 -0.01 18 1 -0.01 -0.04 0.00 0.05 -0.13 -0.16 0.02 -0.10 -0.04 19 6 0.11 0.07 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.00 20 1 0.08 0.05 -0.04 -0.05 -0.01 0.04 0.05 0.01 -0.04 21 1 0.08 0.06 -0.05 0.07 0.09 0.05 -0.08 -0.11 -0.06 22 1 0.13 0.08 -0.04 -0.10 -0.05 0.03 0.11 0.06 -0.04 19 20 21 A A A Frequencies -- 640.6019 667.1554 732.2768 Red. masses -- 4.0067 5.0262 4.0530 Frc consts -- 0.9688 1.3181 1.2805 IR Inten -- 32.7016 4.6875 11.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 0.08 0.08 -0.02 0.14 0.18 -0.03 0.00 2 1 -0.15 0.49 -0.15 0.16 -0.27 0.29 0.47 -0.29 0.23 3 6 -0.02 0.01 -0.06 0.01 -0.10 0.06 -0.06 0.02 -0.17 4 1 0.05 -0.22 -0.11 -0.11 -0.30 0.05 -0.17 0.33 -0.08 5 6 -0.08 -0.02 0.04 0.05 0.11 -0.04 -0.15 -0.15 0.04 6 1 -0.17 0.12 0.22 -0.15 0.36 0.12 -0.15 -0.13 0.04 7 6 0.04 -0.14 -0.05 -0.03 -0.04 -0.15 -0.01 0.04 0.19 8 1 0.29 -0.19 -0.09 -0.37 0.08 -0.08 0.11 0.01 0.16 9 6 0.19 -0.05 0.08 -0.16 0.34 -0.24 0.06 0.17 -0.01 10 6 0.14 -0.13 0.03 0.13 -0.10 0.06 -0.09 0.09 -0.05 11 8 -0.14 0.01 0.03 0.01 -0.09 0.09 -0.05 0.02 0.12 12 8 0.03 -0.05 -0.16 0.07 -0.09 -0.02 0.05 -0.08 -0.12 13 8 -0.08 0.03 0.08 -0.07 -0.03 0.04 0.05 0.04 -0.04 14 8 0.02 0.07 -0.09 -0.02 0.04 -0.03 0.01 -0.03 0.03 15 6 0.00 0.06 0.03 0.00 0.05 0.02 0.00 -0.05 -0.02 16 1 -0.04 -0.14 0.04 -0.01 -0.03 0.03 0.02 0.05 -0.02 17 1 -0.03 0.17 0.12 -0.02 0.08 0.06 0.01 -0.08 -0.05 18 1 -0.03 0.05 0.09 -0.01 0.03 0.05 0.01 -0.04 -0.04 19 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 20 1 -0.08 -0.01 0.07 -0.07 -0.02 0.02 -0.10 -0.03 0.07 21 1 0.13 0.16 0.10 0.06 0.11 0.04 0.16 0.21 0.10 22 1 -0.18 -0.09 0.05 -0.07 -0.04 0.02 -0.19 -0.11 0.05 22 23 24 A A A Frequencies -- 825.7887 866.8810 890.5672 Red. masses -- 1.5678 1.3515 2.0048 Frc consts -- 0.6299 0.5984 0.9368 IR Inten -- 17.6752 62.9086 17.6156 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.05 -0.03 0.00 0.04 0.06 0.00 0.04 2 1 -0.34 0.52 -0.39 -0.18 0.32 -0.19 0.00 -0.05 0.05 3 6 0.02 -0.01 -0.03 0.03 -0.07 0.01 -0.02 0.09 0.00 4 1 -0.03 0.13 0.01 -0.22 0.51 0.15 0.19 -0.45 -0.13 5 6 -0.09 0.06 0.03 0.04 -0.08 -0.03 0.01 -0.09 0.01 6 1 0.10 -0.21 -0.22 -0.35 0.44 0.34 -0.01 0.00 0.39 7 6 0.05 0.00 0.05 0.04 -0.03 -0.02 -0.10 -0.06 -0.05 8 1 0.52 -0.13 -0.04 -0.10 0.02 0.00 0.54 -0.21 -0.16 9 6 -0.07 0.07 -0.08 -0.01 0.00 -0.01 -0.02 0.00 -0.04 10 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.08 0.05 -0.02 11 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 12 8 0.00 0.00 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 13 8 0.00 -0.01 0.02 0.02 0.02 -0.04 0.03 0.06 -0.08 14 8 0.01 0.00 -0.02 -0.02 -0.02 0.04 -0.06 -0.03 0.08 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.04 0.04 16 1 -0.01 -0.05 0.00 0.03 0.15 0.02 0.06 0.31 0.04 17 1 0.00 0.02 0.02 0.01 -0.05 -0.04 0.01 -0.12 -0.09 18 1 0.00 -0.01 0.01 0.01 0.02 -0.02 0.02 0.04 -0.04 19 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.03 -0.01 0.01 20 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.02 21 1 -0.05 -0.06 -0.02 0.01 0.01 0.00 -0.10 -0.11 -0.04 22 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.05 0.02 -0.02 25 26 27 A A A Frequencies -- 923.1465 947.6086 974.8350 Red. masses -- 2.3759 1.7005 2.6887 Frc consts -- 1.1929 0.8996 1.5054 IR Inten -- 13.3848 10.8508 32.2835 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.05 -0.05 0.03 -0.01 0.04 0.18 0.10 2 1 -0.06 0.06 -0.01 0.15 -0.23 0.19 0.28 -0.16 0.32 3 6 -0.03 0.10 -0.01 0.06 -0.11 0.00 0.05 -0.09 -0.09 4 1 -0.01 -0.30 -0.08 -0.09 0.45 0.13 -0.20 0.31 0.02 5 6 0.07 -0.10 -0.08 0.03 0.03 0.01 -0.05 0.05 0.03 6 1 -0.35 0.47 0.33 0.05 0.02 0.09 0.06 -0.11 -0.14 7 6 -0.01 0.10 0.09 -0.16 0.06 -0.03 0.04 -0.03 0.01 8 1 0.12 0.24 0.00 0.71 -0.03 -0.22 -0.19 -0.09 0.09 9 6 0.01 -0.01 -0.05 0.00 -0.01 0.02 0.10 -0.02 -0.08 10 6 -0.07 0.01 0.06 0.03 0.01 0.06 0.00 -0.02 -0.03 11 8 0.01 -0.04 -0.05 0.00 0.01 0.01 -0.01 -0.07 -0.09 12 8 -0.01 0.03 0.05 0.00 -0.01 -0.01 0.00 0.07 0.08 13 8 -0.02 -0.04 0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 14 8 0.06 0.05 -0.08 0.01 0.03 -0.03 -0.01 -0.01 0.01 15 6 0.01 -0.09 -0.07 0.01 -0.05 -0.03 0.00 0.03 0.02 16 1 -0.07 -0.39 -0.06 -0.03 -0.16 -0.04 0.01 0.08 0.02 17 1 -0.01 0.12 0.09 -0.01 0.03 0.02 0.01 -0.01 -0.01 18 1 -0.03 -0.09 0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 19 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.14 -0.06 0.05 20 1 0.01 -0.01 -0.04 0.00 0.00 0.01 0.04 -0.04 -0.09 21 1 -0.16 -0.18 -0.06 0.04 0.04 0.01 -0.40 -0.43 -0.13 22 1 0.07 0.03 -0.02 -0.01 0.00 0.00 0.19 0.09 -0.06 28 29 30 A A A Frequencies -- 1062.8241 1066.9550 1084.9039 Red. masses -- 1.2854 1.2648 1.6586 Frc consts -- 0.8555 0.8483 1.1502 IR Inten -- 5.4439 5.7332 21.8231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.02 0.05 2 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.05 0.08 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 4 1 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.27 -0.05 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 6 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.40 -0.38 0.63 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.07 8 1 0.03 0.06 -0.02 0.00 -0.01 0.01 -0.16 0.21 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.08 0.05 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 12 8 -0.01 0.00 0.00 -0.05 0.03 -0.02 -0.04 -0.03 0.00 13 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 14 8 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.06 0.04 15 6 -0.12 0.06 -0.04 0.00 0.00 0.00 0.00 -0.08 -0.06 16 1 0.22 0.24 0.23 -0.01 0.00 -0.01 -0.02 -0.22 -0.03 17 1 0.25 0.36 0.18 -0.01 -0.02 -0.01 0.00 0.12 0.09 18 1 0.09 -0.74 -0.16 0.00 0.03 0.01 -0.03 -0.07 0.03 19 6 0.01 0.00 0.00 0.08 -0.08 0.07 0.05 0.04 0.00 20 1 -0.02 -0.01 0.00 -0.64 -0.38 -0.16 0.01 0.02 0.01 21 1 0.01 0.02 0.00 0.06 0.30 -0.14 0.04 0.04 0.01 22 1 0.00 0.01 0.00 0.23 0.48 -0.04 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1095.9045 1109.4057 1113.9235 Red. masses -- 5.9483 1.9310 1.7417 Frc consts -- 4.2091 1.4003 1.2733 IR Inten -- 4.7985 65.0019 73.1378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.14 -0.14 0.00 0.00 0.05 0.00 0.01 -0.04 2 1 -0.38 0.02 -0.26 0.02 0.00 0.05 0.03 0.01 -0.03 3 6 -0.06 -0.05 0.13 0.00 -0.01 0.01 0.01 0.01 -0.01 4 1 -0.05 -0.03 0.13 0.77 0.22 -0.08 -0.57 -0.18 0.06 5 6 -0.02 -0.03 0.04 -0.04 -0.03 0.01 0.04 0.03 -0.01 6 1 0.16 -0.21 0.20 -0.21 0.11 -0.33 0.05 0.02 0.02 7 6 -0.01 -0.06 -0.12 0.01 -0.05 -0.06 0.00 0.01 0.04 8 1 -0.04 0.24 -0.18 -0.07 -0.02 -0.04 0.02 -0.26 0.10 9 6 0.17 0.11 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 10 6 0.00 0.07 0.05 0.01 0.01 -0.01 0.02 -0.06 -0.04 11 8 -0.01 0.07 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.24 0.19 -0.02 -0.03 -0.05 -0.02 0.00 0.01 0.02 13 8 0.01 0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.03 14 8 0.00 0.09 0.06 0.01 0.15 0.06 0.04 0.13 -0.01 15 6 -0.02 -0.11 -0.07 -0.04 -0.16 -0.04 -0.07 -0.14 0.05 16 1 0.02 -0.13 0.01 0.05 0.11 0.02 0.09 0.51 0.05 17 1 0.03 0.11 0.09 0.03 -0.06 0.00 0.05 -0.36 -0.18 18 1 -0.02 -0.15 0.00 0.00 -0.11 -0.06 0.05 -0.06 -0.18 19 6 -0.27 -0.25 0.00 0.03 0.05 0.04 0.00 -0.01 -0.02 20 1 -0.14 -0.16 -0.06 0.06 0.02 -0.06 -0.02 0.00 0.04 21 1 -0.17 -0.11 -0.04 -0.13 -0.14 -0.06 0.08 0.07 0.04 22 1 0.05 0.06 -0.08 0.15 0.09 -0.01 -0.09 -0.05 0.01 34 35 36 A A A Frequencies -- 1121.9976 1131.5725 1184.1425 Red. masses -- 1.7796 1.4243 2.7642 Frc consts -- 1.3199 1.0745 2.2836 IR Inten -- 80.4665 15.4470 300.1341 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.05 -0.01 0.00 0.04 -0.01 -0.02 -0.05 2 1 0.13 0.05 0.07 -0.01 0.00 0.04 -0.64 -0.40 0.01 3 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 4 1 0.22 0.09 -0.03 0.38 0.13 -0.04 -0.09 -0.04 0.02 5 6 -0.01 -0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.02 0.01 6 1 -0.12 0.08 -0.18 0.10 -0.13 0.23 -0.03 -0.01 -0.04 7 6 0.01 -0.02 -0.01 0.02 0.01 -0.02 0.00 -0.01 -0.02 8 1 -0.04 -0.13 0.04 0.02 0.58 -0.18 0.02 0.13 -0.06 9 6 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.26 0.09 -0.11 10 6 0.01 0.01 0.00 -0.04 0.01 0.02 0.00 -0.01 -0.01 11 8 0.01 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 12 8 0.02 0.09 0.09 0.01 0.02 0.02 -0.16 -0.03 0.12 13 8 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.01 14 8 -0.01 0.02 0.04 0.04 -0.02 -0.10 -0.01 0.00 0.02 15 6 0.01 -0.02 -0.04 -0.02 0.01 0.09 0.00 0.00 -0.01 16 1 -0.01 -0.14 0.00 0.01 0.35 -0.01 0.01 -0.03 0.01 17 1 0.00 0.13 0.09 0.02 -0.35 -0.22 -0.02 0.02 0.01 18 1 -0.03 -0.03 0.05 0.07 0.06 -0.15 -0.02 0.00 0.04 19 6 0.00 -0.10 -0.12 -0.01 -0.03 -0.02 0.07 0.04 -0.05 20 1 -0.18 -0.03 0.20 -0.04 -0.01 0.04 -0.20 0.02 0.22 21 1 0.42 0.43 0.19 0.08 0.08 0.04 0.08 -0.05 0.09 22 1 -0.46 -0.23 0.06 -0.09 -0.04 0.01 -0.33 -0.13 0.10 37 38 39 A A A Frequencies -- 1219.3792 1237.6542 1238.2906 Red. masses -- 1.6282 1.0973 1.0568 Frc consts -- 1.4264 0.9903 0.9548 IR Inten -- 82.3874 48.2815 30.0652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.28 -0.19 0.07 -0.03 0.00 0.00 -0.04 -0.03 0.00 3 6 -0.04 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.40 0.19 -0.10 0.03 0.02 -0.01 -0.01 0.00 0.00 5 6 0.01 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.24 -0.13 0.52 0.01 0.00 0.01 -0.01 0.00 -0.01 7 6 0.04 0.12 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.05 -0.44 0.21 -0.04 -0.19 0.06 0.00 0.02 -0.01 9 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.08 -0.06 0.00 0.04 0.04 0.00 0.00 0.00 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.05 -0.01 0.05 0.00 0.00 0.00 16 1 0.06 0.04 0.05 -0.44 0.20 -0.52 0.02 -0.01 0.02 17 1 -0.03 0.04 0.03 -0.41 0.15 0.20 0.01 -0.01 -0.01 18 1 -0.05 0.01 0.09 0.20 -0.26 -0.32 -0.01 0.01 0.02 19 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.04 20 1 0.01 0.00 0.00 0.01 0.00 0.01 0.36 0.07 -0.11 21 1 0.01 0.02 0.00 -0.02 0.01 -0.03 -0.29 0.31 -0.57 22 1 0.00 0.01 0.00 -0.03 0.01 0.01 -0.51 0.23 0.16 40 41 42 A A A Frequencies -- 1241.2104 1245.4614 1252.2520 Red. masses -- 1.2314 1.0764 1.5037 Frc consts -- 1.1177 0.9837 1.3893 IR Inten -- 24.3607 28.4746 69.6094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 2 1 -0.04 0.00 -0.01 -0.23 -0.16 0.04 -0.14 -0.14 0.04 3 6 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.04 0.01 -0.01 4 1 0.05 0.04 -0.01 -0.04 -0.02 -0.01 -0.06 -0.05 0.00 5 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 6 1 0.01 -0.01 0.02 -0.03 0.02 -0.04 -0.02 0.01 -0.01 7 6 0.00 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 0.05 8 1 -0.08 -0.38 0.12 0.02 0.08 -0.03 0.11 0.47 -0.14 9 6 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.01 0.02 10 6 -0.01 0.07 0.08 0.00 -0.01 -0.01 0.02 -0.11 -0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.02 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.01 -0.01 -0.04 0.00 0.00 0.01 -0.03 0.01 0.07 15 6 -0.05 0.00 0.05 0.00 0.00 0.00 -0.02 -0.03 0.03 16 1 -0.09 -0.30 0.02 -0.03 0.00 -0.03 -0.20 -0.06 -0.18 17 1 0.61 -0.03 -0.10 0.02 0.04 0.03 0.31 0.33 0.23 18 1 0.18 0.25 -0.49 0.02 0.02 -0.05 0.15 0.26 -0.42 19 6 0.00 0.00 0.00 -0.03 0.02 0.05 0.00 -0.01 -0.01 20 1 -0.01 -0.01 -0.01 0.12 -0.18 -0.64 0.01 0.06 0.17 21 1 0.00 0.00 -0.01 0.10 0.35 -0.03 0.00 -0.06 0.02 22 1 -0.01 -0.02 0.01 0.19 -0.52 -0.01 0.01 0.17 -0.02 43 44 45 A A A Frequencies -- 1261.0985 1334.0603 1335.1244 Red. masses -- 1.5329 1.1995 1.2025 Frc consts -- 1.4364 1.2578 1.2629 IR Inten -- 222.2149 64.3507 65.2794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.69 0.48 -0.11 0.05 0.03 -0.01 -0.03 -0.03 0.01 3 6 -0.08 -0.02 0.07 0.00 0.00 0.01 0.01 0.01 -0.01 4 1 0.10 0.02 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 5 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.10 -0.08 0.14 0.01 -0.01 0.02 0.00 0.01 0.00 7 6 -0.02 0.06 0.01 0.00 0.01 0.01 0.00 0.00 0.01 8 1 0.01 0.08 -0.02 0.01 0.06 -0.02 0.02 0.06 -0.02 9 6 0.10 0.04 -0.04 0.03 0.01 -0.01 -0.04 -0.02 0.01 10 6 0.02 -0.06 -0.05 0.01 -0.04 -0.03 0.01 -0.03 -0.03 11 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 12 8 -0.05 0.00 0.04 -0.03 -0.02 0.01 0.05 0.02 -0.02 13 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 14 8 -0.01 0.00 0.03 -0.01 0.04 0.04 -0.01 0.03 0.03 15 6 0.00 0.00 0.01 0.00 0.06 0.02 0.00 0.05 0.02 16 1 -0.05 0.00 -0.05 -0.15 -0.42 -0.03 -0.12 -0.33 -0.02 17 1 0.07 0.12 0.09 -0.04 -0.36 -0.28 -0.03 -0.28 -0.22 18 1 0.03 0.08 -0.10 0.11 -0.42 -0.09 0.08 -0.32 -0.07 19 6 0.01 0.02 0.01 -0.04 -0.03 0.00 0.05 0.04 0.00 20 1 -0.05 -0.09 -0.21 0.32 0.13 0.06 -0.41 -0.17 -0.08 21 1 -0.03 0.05 -0.06 0.18 0.28 0.10 -0.23 -0.36 -0.13 22 1 -0.09 -0.25 0.05 0.25 0.23 -0.10 -0.32 -0.30 0.12 46 47 48 A A A Frequencies -- 1419.0132 1474.7925 1517.5263 Red. masses -- 6.7129 7.3090 6.4800 Frc consts -- 7.9640 9.3663 8.7921 IR Inten -- 14.1211 41.2889 39.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.14 -0.07 0.32 0.22 -0.21 -0.11 -0.09 0.11 2 1 -0.49 -0.03 -0.19 -0.33 -0.17 -0.16 -0.13 0.10 -0.01 3 6 -0.25 -0.09 0.04 -0.26 -0.18 0.22 -0.33 -0.01 -0.32 4 1 -0.08 0.23 0.08 0.26 0.22 0.16 0.06 0.23 -0.35 5 6 0.08 -0.19 0.31 0.03 0.19 -0.25 0.41 0.12 0.18 6 1 0.06 -0.23 -0.13 0.17 0.05 0.25 0.26 0.22 -0.28 7 6 -0.01 0.32 -0.25 -0.04 -0.26 0.22 -0.05 -0.16 0.10 8 1 -0.23 -0.05 -0.07 0.10 0.13 0.04 0.10 0.30 -0.04 9 6 -0.09 -0.04 0.04 -0.06 -0.04 0.02 0.04 0.02 -0.03 10 6 0.05 -0.08 -0.04 -0.02 0.04 0.01 0.00 0.00 0.02 11 8 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 12 8 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.01 13 8 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.01 0.03 -0.02 14 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 22 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1793.5551 1808.5908 2667.6654 Red. masses -- 12.6831 11.6894 1.0917 Frc consts -- 24.0384 22.5280 4.5773 IR Inten -- 548.1463 297.5783 58.1034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 -0.06 -0.04 0.00 0.00 0.00 2 1 -0.05 -0.06 0.01 -0.27 -0.13 0.05 0.00 0.00 0.00 3 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.02 0.01 -0.03 0.00 0.00 0.00 5 6 -0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.01 0.08 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 8 1 -0.07 -0.06 0.01 0.02 0.00 0.01 0.00 0.00 0.01 9 6 -0.01 0.10 0.15 0.05 0.48 0.59 0.00 0.00 0.00 10 6 -0.27 -0.56 0.50 0.06 0.14 -0.09 0.00 0.00 0.00 11 8 0.00 -0.07 -0.09 0.00 -0.30 -0.39 0.00 0.00 0.00 12 8 0.01 0.00 -0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 13 8 0.19 0.34 -0.35 -0.04 -0.07 0.07 0.00 0.00 0.00 14 8 0.02 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.06 -0.03 0.06 16 1 0.03 0.12 0.02 0.00 -0.03 0.00 0.00 -0.01 0.06 17 1 -0.04 0.06 0.04 0.01 -0.01 -0.01 -0.05 0.42 -0.53 18 1 -0.03 0.04 0.04 -0.01 -0.03 -0.02 -0.66 -0.11 -0.28 19 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 20 1 -0.01 0.01 0.01 -0.05 -0.01 0.02 0.00 0.00 0.00 21 1 -0.01 -0.02 0.00 -0.07 -0.08 -0.03 -0.01 0.00 0.00 22 1 -0.02 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 2672.3832 2685.7513 2688.2850 Red. masses -- 1.0910 1.0910 1.0916 Frc consts -- 4.5907 4.6365 4.6482 IR Inten -- 60.0365 71.6151 56.9904 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 -0.01 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 0.00 0.00 0.00 -0.07 -0.02 0.05 -0.01 0.00 0.00 16 1 -0.01 0.00 0.01 0.51 -0.13 -0.48 0.04 -0.01 -0.04 17 1 0.00 0.00 0.00 -0.09 0.32 -0.40 -0.01 0.02 -0.02 18 1 -0.01 0.00 -0.01 0.39 0.05 0.22 0.03 0.00 0.02 19 6 0.03 -0.04 0.07 0.00 0.00 0.00 0.05 -0.05 -0.05 20 1 -0.21 0.59 -0.18 0.01 -0.02 0.01 -0.15 0.44 -0.19 21 1 0.04 -0.03 0.02 0.04 -0.02 -0.03 -0.57 0.23 0.43 22 1 -0.21 -0.06 -0.72 -0.01 0.00 -0.04 0.15 0.00 0.38 55 56 57 A A A Frequencies -- 2707.1581 2716.2174 2752.7041 Red. masses -- 1.0706 1.0697 1.0231 Frc consts -- 4.6228 4.6500 4.5674 IR Inten -- 112.2919 181.7577 24.6396 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.06 0.01 -0.01 -0.03 0.00 0.00 0.00 2 1 -0.21 0.42 0.76 -0.10 0.20 0.37 0.00 0.01 0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.02 -0.11 0.00 0.00 -0.01 0.00 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.05 -0.05 0.01 -0.02 -0.02 0.00 7 6 0.01 0.01 0.03 -0.02 -0.02 -0.06 0.00 0.00 0.00 8 1 -0.11 -0.12 -0.40 0.22 0.25 0.83 0.00 0.00 0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 16 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.49 -0.11 -0.46 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.30 0.41 18 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.47 -0.06 -0.20 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 21 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 58 59 60 A A A Frequencies -- 2755.6767 2763.0206 2772.9525 Red. masses -- 1.0224 1.0764 1.0843 Frc consts -- 4.5743 4.8416 4.9123 IR Inten -- 36.6991 108.6528 163.5300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.03 0.05 0.09 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.01 -0.07 0.01 -0.01 0.04 4 1 -0.01 0.01 -0.03 0.15 -0.14 0.85 -0.08 0.08 -0.45 5 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.06 -0.05 0.01 6 1 0.02 0.01 0.00 0.36 0.30 -0.06 0.66 0.56 -0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.06 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 17 1 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 18 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 19 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 0.50 -0.17 0.00 0.01 0.00 0.01 -0.02 0.01 21 1 0.48 -0.21 -0.37 0.01 0.00 -0.01 -0.02 0.01 0.01 22 1 0.14 0.02 0.50 0.00 0.00 0.01 -0.01 0.00 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 1405.864722458.144562954.84601 X 0.99974 0.01673 -0.01561 Y -0.01616 0.99922 0.03591 Z 0.01620 -0.03565 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06161 0.03524 0.02931 Rotational constants (GHZ): 1.28372 0.73419 0.61077 1 imaginary frequencies ignored. Zero-point vibrational energy 406984.0 (Joules/Mol) 97.27152 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.88 50.62 65.12 99.71 120.59 (Kelvin) 145.56 185.21 237.26 259.13 360.69 390.93 419.94 502.20 558.13 690.22 826.37 873.11 921.68 959.89 1053.58 1188.12 1247.25 1281.33 1328.20 1363.40 1402.57 1529.16 1535.11 1560.93 1576.76 1596.19 1602.69 1614.30 1628.08 1703.71 1754.41 1780.71 1781.62 1785.82 1791.94 1801.71 1814.44 1919.41 1920.94 2041.64 2121.89 2183.38 2580.52 2602.16 3838.17 3844.96 3864.19 3867.84 3894.99 3908.03 3960.52 3964.80 3975.37 3989.66 Zero-point correction= 0.155012 (Hartree/Particle) Thermal correction to Energy= 0.168311 Thermal correction to Enthalpy= 0.169255 Thermal correction to Gibbs Free Energy= 0.112458 Sum of electronic and zero-point Energies= 0.004427 Sum of electronic and thermal Energies= 0.017726 Sum of electronic and thermal Enthalpies= 0.018670 Sum of electronic and thermal Free Energies= -0.038126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.617 44.999 119.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.702 Vibrational 103.839 39.037 47.536 Vibration 1 0.593 1.985 6.494 Vibration 2 0.594 1.982 5.513 Vibration 3 0.595 1.979 5.014 Vibration 4 0.598 1.969 4.173 Vibration 5 0.601 1.960 3.800 Vibration 6 0.604 1.948 3.432 Vibration 7 0.611 1.925 2.965 Vibration 8 0.623 1.886 2.493 Vibration 9 0.629 1.867 2.327 Vibration 10 0.663 1.762 1.726 Vibration 11 0.675 1.725 1.585 Vibration 12 0.687 1.689 1.463 Vibration 13 0.726 1.577 1.171 Vibration 14 0.756 1.496 1.008 Vibration 15 0.836 1.295 0.711 Vibration 16 0.931 1.087 0.496 Vibration 17 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.187448D-51 -51.727119 -119.106094 Total V=0 0.374383D+20 19.573316 45.069225 Vib (Bot) 0.187993D-65 -65.725859 -151.339383 Vib (Bot) 1 0.965094D+01 0.984570 2.267056 Vib (Bot) 2 0.588296D+01 0.769596 1.772060 Vib (Bot) 3 0.456932D+01 0.659851 1.519364 Vib (Bot) 4 0.297631D+01 0.473679 1.090685 Vib (Bot) 5 0.245569D+01 0.390173 0.898407 Vib (Bot) 6 0.202816D+01 0.307102 0.707128 Vib (Bot) 7 0.158416D+01 0.199799 0.460054 Vib (Bot) 8 0.122407D+01 0.087806 0.202181 Vib (Bot) 9 0.111514D+01 0.047329 0.108979 Vib (Bot) 10 0.778264D+00 -0.108873 -0.250690 Vib (Bot) 11 0.710646D+00 -0.148346 -0.341580 Vib (Bot) 12 0.654529D+00 -0.184071 -0.423840 Vib (Bot) 13 0.528912D+00 -0.276616 -0.636933 Vib (Bot) 14 0.463488D+00 -0.333961 -0.768974 Vib (Bot) 15 0.348708D+00 -0.457538 -1.053520 Vib (Bot) 16 0.266807D+00 -0.573803 -1.321229 Vib (Bot) 17 0.244327D+00 -0.612029 -1.409249 Vib (V=0) 0.375471D+06 5.574576 12.835936 Vib (V=0) 1 0.101639D+02 1.007060 2.318841 Vib (V=0) 2 0.640417D+01 0.806463 1.856949 Vib (V=0) 3 0.509659D+01 0.707280 1.628572 Vib (V=0) 4 0.351802D+01 0.546298 1.257898 Vib (V=0) 5 0.300607D+01 0.478000 1.100635 Vib (V=0) 6 0.258888D+01 0.413112 0.951226 Vib (V=0) 7 0.216119D+01 0.334693 0.770660 Vib (V=0) 8 0.182225D+01 0.260608 0.600072 Vib (V=0) 9 0.172210D+01 0.236059 0.543546 Vib (V=0) 10 0.142504D+01 0.153826 0.354198 Vib (V=0) 11 0.136892D+01 0.136377 0.314021 Vib (V=0) 12 0.132366D+01 0.121775 0.280397 Vib (V=0) 13 0.122784D+01 0.089141 0.205255 Vib (V=0) 14 0.118178D+01 0.072536 0.167020 Vib (V=0) 15 0.110959D+01 0.045162 0.103989 Vib (V=0) 16 0.106673D+01 0.028056 0.064600 Vib (V=0) 17 0.105650D+01 0.023871 0.054964 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.114390D+07 6.058389 13.949957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008532 0.000009654 0.000002765 2 1 0.000000016 -0.000001085 -0.000000243 3 6 -0.000000577 -0.000012182 -0.000009838 4 1 -0.000000913 0.000000710 -0.000000330 5 6 -0.000003472 0.000008566 0.000010556 6 1 0.000002059 -0.000001399 -0.000000120 7 6 0.000012056 -0.000003462 -0.000002205 8 1 -0.000001920 -0.000000357 0.000000105 9 6 0.000005371 -0.000003237 0.000000926 10 6 -0.000002384 0.000001594 -0.000000877 11 8 0.000000407 -0.000000060 0.000000382 12 8 -0.000000662 0.000002029 -0.000002016 13 8 0.000000027 -0.000000330 0.000000704 14 8 -0.000000896 0.000000231 -0.000000068 15 6 0.000000037 0.000000061 0.000000918 16 1 -0.000000074 -0.000000095 -0.000000118 17 1 0.000000218 0.000000200 -0.000000276 18 1 -0.000001101 0.000000275 -0.000001018 19 6 0.000001031 -0.000001174 0.000000574 20 1 -0.000000317 -0.000000670 -0.000000509 21 1 0.000000058 0.000000032 0.000000488 22 1 -0.000000435 0.000000697 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012182 RMS 0.000003606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009147 RMS 0.000002326 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 --- -0.32506 0.00031 0.00078 0.00118 0.00506 Eigenvalues --- 0.01070 0.01135 0.01549 0.01803 0.02757 Eigenvalues --- 0.03262 0.04728 0.05093 0.05733 0.06007 Eigenvalues --- 0.06018 0.06050 0.06088 0.06615 0.08899 Eigenvalues --- 0.09060 0.10007 0.10327 0.11373 0.11416 Eigenvalues --- 0.12494 0.13476 0.13705 0.14030 0.14316 Eigenvalues --- 0.14351 0.14912 0.14966 0.16562 0.17426 Eigenvalues --- 0.18217 0.20563 0.21520 0.21916 0.25873 Eigenvalues --- 0.25895 0.26230 0.26257 0.26648 0.26926 Eigenvalues --- 0.27131 0.27651 0.27696 0.28844 0.36142 Eigenvalues --- 0.36362 0.39438 0.40020 0.48203 0.50537 Eigenvalues --- 0.51357 0.58239 0.74746 0.90929 0.91247 Eigenvectors required to have negative eigenvalues: A5 A8 D14 R5 R7 1 -0.42267 -0.41685 0.27277 -0.27070 0.24914 R2 A6 D2 A7 D16 1 0.24894 0.22141 0.21228 0.21127 0.20300 Angle between quadratic step and forces= 80.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132680 RMS(Int)= 0.00000147 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 2.07128 0.00000 0.00000 -0.00001 -0.00001 2.07127 R2 2.68883 0.00000 0.00000 0.00002 0.00002 2.68886 R3 2.80593 0.00000 0.00000 0.00001 0.00001 2.80594 R4 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 R5 2.62308 0.00001 0.00000 0.00001 0.00001 2.62309 R6 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R7 2.69075 0.00000 0.00000 0.00000 0.00000 2.69075 R8 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R9 2.80271 0.00000 0.00000 0.00000 0.00000 2.80271 R10 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R11 2.60337 0.00000 0.00000 0.00001 0.00001 2.60338 R12 2.28841 0.00000 0.00000 0.00001 0.00001 2.28842 R13 2.59954 0.00000 0.00000 -0.00001 -0.00001 2.59953 R14 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R15 2.74980 0.00000 0.00000 0.00001 0.00001 2.74981 R16 2.06815 0.00000 0.00000 -0.00001 -0.00001 2.06814 R17 2.06971 0.00000 0.00000 -0.00001 -0.00001 2.06971 R18 2.07253 0.00000 0.00000 0.00003 0.00003 2.07256 R19 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R20 2.06911 0.00000 0.00000 0.00001 0.00001 2.06911 R21 2.06961 0.00000 0.00000 -0.00003 -0.00003 2.06958 A1 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A2 1.99300 0.00000 0.00000 0.00002 0.00002 1.99302 A3 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A4 2.20880 0.00000 0.00000 0.00002 0.00002 2.20882 A5 1.80013 0.00000 0.00000 -0.00003 -0.00003 1.80009 A6 2.26865 0.00000 0.00000 0.00002 0.00002 2.26867 A7 2.26546 0.00000 0.00000 0.00002 0.00002 2.26548 A8 1.81194 0.00000 0.00000 0.00000 0.00000 1.81194 A9 2.19974 0.00000 0.00000 -0.00001 -0.00001 2.19974 A10 2.09416 0.00000 0.00000 0.00002 0.00002 2.09419 A11 2.17568 0.00000 0.00000 -0.00002 -0.00002 2.17567 A12 1.96113 0.00000 0.00000 0.00004 0.00004 1.96117 A13 2.26715 0.00000 0.00000 0.00002 0.00002 2.26717 A14 1.88569 0.00000 0.00000 0.00001 0.00001 1.88570 A15 2.13034 0.00000 0.00000 -0.00003 -0.00003 2.13031 A16 2.22303 0.00000 0.00000 -0.00004 -0.00004 2.22299 A17 1.92299 0.00000 0.00000 0.00002 0.00002 1.92302 A18 2.13565 0.00000 0.00000 0.00002 0.00002 2.13567 A19 2.04134 0.00000 0.00000 -0.00008 -0.00008 2.04126 A20 2.03450 0.00000 0.00000 -0.00001 -0.00001 2.03448 A21 1.79415 0.00000 0.00000 0.00001 0.00001 1.79417 A22 1.93510 0.00000 0.00000 0.00001 0.00001 1.93511 A23 1.87608 0.00000 0.00000 -0.00007 -0.00007 1.87601 A24 1.95643 0.00000 0.00000 0.00000 0.00000 1.95643 A25 1.95331 0.00000 0.00000 0.00001 0.00001 1.95332 A26 1.94196 0.00000 0.00000 0.00004 0.00004 1.94200 A27 1.88970 0.00000 0.00000 0.00030 0.00030 1.89000 A28 1.79379 0.00000 0.00000 -0.00012 -0.00012 1.79367 A29 1.92909 0.00000 0.00000 -0.00020 -0.00020 1.92889 A30 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A31 1.93628 0.00000 0.00000 -0.00003 -0.00003 1.93625 A32 1.95641 0.00000 0.00000 0.00004 0.00004 1.95644 D1 -2.19702 0.00000 0.00000 0.00017 0.00017 -2.19685 D2 1.04927 0.00000 0.00000 0.00011 0.00011 1.04938 D3 0.55266 0.00001 0.00000 0.00022 0.00022 0.55287 D4 -2.48424 0.00000 0.00000 0.00016 0.00016 -2.48409 D5 -3.11939 0.00000 0.00000 0.00110 0.00110 -3.11829 D6 0.01817 0.00000 0.00000 0.00101 0.00101 0.01917 D7 0.38425 0.00000 0.00000 0.00106 0.00106 0.38531 D8 -2.76138 0.00000 0.00000 0.00097 0.00097 -2.76041 D9 -2.66150 0.00000 0.00000 -0.00007 -0.00007 -2.66157 D10 0.36569 0.00001 0.00000 0.00008 0.00008 0.36577 D11 0.58987 0.00000 0.00000 -0.00013 -0.00013 0.58974 D12 -2.66612 0.00001 0.00000 0.00002 0.00002 -2.66611 D13 -2.38055 0.00000 0.00000 -0.00005 -0.00005 -2.38060 D14 1.12921 -0.00001 0.00000 -0.00021 -0.00021 1.12900 D15 0.65238 0.00000 0.00000 0.00009 0.00009 0.65247 D16 -2.12105 0.00000 0.00000 -0.00007 -0.00007 -2.12112 D17 -2.82219 0.00000 0.00000 -0.00015 -0.00015 -2.82233 D18 0.37787 0.00000 0.00000 -0.00024 -0.00024 0.37763 D19 0.66323 0.00000 0.00000 -0.00029 -0.00029 0.66293 D20 -2.41990 0.00000 0.00000 -0.00039 -0.00039 -2.42030 D21 -3.07766 0.00000 0.00000 -0.00012 -0.00012 -3.07778 D22 0.06028 0.00000 0.00000 -0.00021 -0.00021 0.06007 D23 -3.02699 0.00000 0.00000 0.00071 0.00071 -3.02628 D24 0.16961 0.00000 0.00000 0.00062 0.00062 0.17022 D25 1.35463 0.00000 0.00000 -0.00402 -0.00402 1.35062 D26 -2.86014 0.00000 0.00000 -0.00394 -0.00394 -2.86408 D27 -0.76951 0.00000 0.00000 -0.00406 -0.00406 -0.77356 D28 -2.78467 0.00000 0.00000 -0.00007 -0.00007 -2.78474 D29 -0.69092 0.00000 0.00000 -0.00006 -0.00006 -0.69098 D30 1.43514 0.00000 0.00000 -0.00005 -0.00005 1.43509 Item Value Threshold Converged? 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:19:43 2018.